bandgap,material_id,relative_id,source_id,discovery_process,formula_pretty,formula_reduced_abc,formula_anonymous,chemsys,nelements,creation_task_label,sg_number,sg_symbol,elements,spacegroup_number,spacegroup_symbol,spacegroup_point_group,spacegroup_crystal_system,spacegroup_source,spacegroup_hall,bandstructure_bandgap,bandstructure_cbm,bandstructure_vbm,bandstructure_is_gap_direct,bandstructure_is_metal,thermo_energy,thermo_energy_per_atom,thermo_energy_vdw,thermo_energy_vdw_per_atom,energy_per_atom,energy_vdw_per_atom,magnetism_total_magnetization,total_magnetization,exfoliation_energy_per_atom,decomposition_energy,calc_settings_is_hubbard,lattice_a,lattice_b,lattice_c,lattice_alpha,lattice_beta,lattice_gamma,lattice_volume,literature_doi
0.0,2dm-1,2dm-4963,mp-30033,bottom-up,IrF2,F2 Ir1,AB2,F-Ir,2,mp-30033_sub_round2highcri2-relax,164,P-3m1,F|Ir,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-13.61046745,-4.536822483333333,-10.08505654,-3.361685513333333,-4.536822483333333,-3.361685513333333,0.24874,0.24874,0.23461665999999992,0.799799928333333,False,3.5192791400000005,3.519279719818097,22.858091,90.0,90.0,120.00001531626968,245.17603886058794,
0.0,2dm-2,2dm-3279,mp-1245,bottom-up,Ba2Sb,Ba2 Sb1,AB2,Ba-Sb,2,mp-1245_sub_round2highcri2-static,164,P-3m1,Ba|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.73138226,-3.2437940866666666,-6.56098752,-2.1869958400000002,-3.2437940866666666,-2.1869958400000002,0.7488541,0.7488541,0.21064539999999976,0.300023062777778,False,4.953362,4.953361717554049,22.747784,90.0,90.0,120.00000188624162,483.35902364934884,
0.9814000000000003,2dm-3,2dm-5155,mp-542812,bottom-up,TlS,S1 Tl1,AB,S-Tl,2,mp-542812_sub_round2highcri2-relax,2,P-1,S|Tl,2,P-1,-1,triclinic,spglib,-P 1,0.9814000000000003,-2.6546,-3.636,False,False,-39.90807405,-3.3256728375000004,-26.77720289,-2.2314335741666667,-3.3256728375000004,-2.2314335741666667,-0.0,-0.0,0.09579424083333343,0.17741156265625024,False,4.008652948077889,12.402249826645358,25.602778862291558,81.7147302392572,82.99887629399836,80.76298740904164,1236.885820347537,
0.0,2dm-4,2dm-4342,mp-554340,bottom-up,MoCl2,Cl2 Mo1,AB2,Cl-Mo,2,mp-554340_sub_round2highcri2-static,166,R-3m,Cl|Mo,166,R-3m,2/m,trigonal,spglib,"-R 3 2""",0.0,,,False,True,-31.76568614,-5.294281023333333,-26.81824534,-4.469707556666667,-5.294281023333333,-4.469707556666667,0.0,0.0,-0.055817563333333986,0.4858152424999993,False,3.166735,5.4819182815347585,21.43941941646828,101.00266911597132,90.0,90.0,365.34228703183334,
0.0,2dm-6367,2dm-4272,mvc-12841,bottom-up,IrO2,Ir1 O2,AB2,Ir-O,2,mvc-12841_sub_round2highcri2-static,164,P-3m1,Ir|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-20.39899114,-6.7996637133333335,-17.50786697,-5.835955656666666,-6.7996637133333335,-5.835955656666666,0.0887066,0.0887066,,0.2370897516666668,False,3.155589,3.155588543970205,21.887078,90.0,90.0,119.99999429761239,188.74664751618423,
1.1619,2dm-6,2dm-3574,mp-23229,bottom-up,RuI2,I2 Ru1,AB2,I-Ru,2,mp-23229_sub_round2highcri2-static,164,P-3m1,I|Ru,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.1619,-0.9612,-2.1231,False,False,-12.27937361,-4.093124536666667,-9.3231295,-3.1077098333333333,-4.093124536666667,-3.1077098333333333,0.0,0.0,0.08483058333333338,0.011699151666666019,False,3.996016,3.9960151796320793,22.810979,90.0,90.0,119.99999023479356,315.4488488535633,
0.0,2dm-7,2dm-4839,mvc-14047,bottom-up,TcTe2,Tc1 Te2,AB2,Tc-Te,2,mvc-14047_sub_round2highcri2-static,164,P-3m1,Tc|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.55065072,-5.516883573333334,-13.56953723,-4.523179076666667,-5.516883573333334,-4.523179076666667,1.1064786,1.1064786,0.07163021333333308,0.030885466666666694,False,3.567633,3.56763428110744,22.641327,90.0,90.0,119.99999739352232,249.57036892064747,
0.0,2dm-8,2dm-4839,mvc-14047,bottom-up,TcSe2,Se2 Tc1,AB2,Se-Tc,2,mvc-14047_sub_round2highcri2-relax,164,P-3m1,Se|Tc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.97733533,-5.992445109999999,-15.38693366,-5.128977886666667,-5.992445109999999,-5.128977886666667,-0.0001045,-0.0001045,0.06714894666666638,0,False,3.20224328,3.2022431652951027,22.641327,90.0,90.0,120.00001092296691,201.06713574722028,
0.1498999999999997,2dm-9,2dm-3766,mp-580941,bottom-up,AuBr,Au1 Br1,AB,Au-Br,2,mp-580941_sub_round2highcri2-static,156,P3m1,Au|Br,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.1498999999999997,-4.4714,-4.6213,True,False,,,-2.29595101,-1.147975505,,-1.147975505,0.0,0.0,0.18241974124999993,,False,4.478867,4.478867594529336,20.19552,90.0,90.0,120.00000299469934,350.8504587661932,
0.20860000000000056,2dm-10,2dm-4359,mp-341,bottom-up,SiBr4,Br4 Si1,AB4,Br-Si,2,mp-341_sub_round2highcri2-static,123,P4/mmm,Br|Si,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.20860000000000056,-4.3953,-4.6039,False,False,-13.56161471,-2.712322942,-11.80498946,-2.360997892,-2.712322942,-2.360997892,0.0,0.0,0.12851741000000017,0.5139262479999998,False,5.140671,5.140671,23.993582,90.0,90.0,90.0,634.0663546595006,
2.9398,2dm-11,2dm-4188,mp-634859,bottom-up,SrO2,O2 Sr1,AB2,O-Sr,2,mp-634859_sub_round2highcri2-static,123,P4/mmm,O|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,2.9398,-0.6851,-3.6249,False,False,-16.97011742,-5.656705806666667,-14.67800285,-4.8926676166666665,-5.656705806666667,-4.8926676166666665,-0.0,-0.0,0.2176546633333336,0.09133399333333259,False,3.467017,3.467017,21.519401,90.0,90.0,90.0,258.66765191685914,
0.0,2dm-12,2dm-3290,mp-1416,bottom-up,TaCl4,Cl4 Ta1,AB4,Cl-Ta,2,mp-1416_sub_round2highcri2-static,123,P4/mmm,Cl|Ta,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-24.68853024,-4.937706048,-21.59737555,-4.31947511,-4.937706048,-4.31947511,0.3531722,0.3531722,0.09681075000000039,0.23881921126666672,False,4.881557,4.881557,23.812503,90.0,90.0,90.0,567.4423915862255,
1.2989999999999995,2dm-13,2dm-4359,mp-341,bottom-up,SnCl4,Cl4 Sn1,AB4,Cl-Sn,2,mp-341_sub_round2highcri2-static,123,P4/mmm,Cl|Sn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,1.2989999999999995,-4.8276,-6.1266,False,False,-15.14654543,-3.029309086,-11.29216146,-2.258432292,-3.029309086,-2.258432292,-0.0,-0.0,0.10162199599999955,0.18222842400000028,False,5.14005,5.14005,23.993582,90.0,90.0,90.0,633.9131717683318,
0.0,2dm-14,2dm-3471,mp-28919,bottom-up,Ti3Se2,Se2 Ti3,A2B3,Se-Ti,2,mp-28919_sub_round2highcri2-relax,123,P4/mmm,Se|Ti,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-35.28886635,-7.05777327,-28.75278049,-5.750556098,-7.05777327,-5.750556098,1e-06,1e-06,,0.044442475444444796,False,3.37425238,3.37425238,26.086724,90.0,90.0,90.0,297.0124601862715,
2.6526000000000005,2dm-15,2dm-4519,mp-567624,bottom-up,MoF2,F2 Mo1,AB2,F-Mo,2,mp-567624_sub_round2highcri2-relax,12,C2/m,F|Mo,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.6526000000000005,-1.7634,-4.416,True,False,-16.55553561,-5.51851187,-12.63700073,-4.2123335766666665,-5.51851187,-4.2123335766666665,4.0015537,4.0015537,0.09417448666666672,0.4190805344444444,True,3.41110865,3.9551632191891906,22.980968084198807,102.03044097945777,90.00000034939244,115.5451423550033,272.17227144500276,
0.0,2dm-16,2dm-3401,mp-1009641,bottom-up,IrS2,Ir1 S2,AB2,Ir-S,2,mp-1009641_sub_round2highcri2-static,164,P-3m1,Ir|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.75846545,-5.919488483333333,-15.78545895,-5.2618196500000005,-5.919488483333333,-5.2618196500000005,1.21e-05,1.21e-05,0.17433669333333324,0.17946992458333266,False,3.554483,3.5544836177837418,22.656793,90.0,90.0,120.00000355708836,247.90313069184845,
0.8580999999999999,2dm-17,,mp-571279,bottom-up,HfBr2,Br2 Hf1,AB2,Br-Hf,2,mp-571279_sub_round2highcri2-static,11,P2_1/m,Br|Hf,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.8580999999999999,-1.3306,-2.1887,False,False,-33.33871558,-5.5564525966666665,-29.02715219,-4.837858698333333,-5.5564525966666665,-4.837858698333333,0.0,0.0,0.06846018500000017,0,False,3.419915,6.372173847587651,24.428381094400546,94.33386399130407,90.0,90.0,530.8282570895207,
0.0,2dm-18,2dm-3486,mp-20826,bottom-up,AuSe,Au1 Se1,AB,Au-Se,2,mp-20826_sub_round2highcri2-static,59,Pmmn,Au|Se,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-12.83372163,-3.2084304075,-8.86965621,-2.2174140525,-3.2084304075,-2.2174140525,-6.2e-06,-6.2e-06,0.10465128249999989,0.27418076000000013,False,2.873397,3.788443,23.889425,90.0,90.0,90.0,260.05313166037644,
0.8628000000000002,2dm-19,,mp-571279,bottom-up,HfCl2,Cl2 Hf1,AB2,Cl-Hf,2,mp-571279_sub_round2highcri2-relax,11,P2_1/m,Cl|Hf,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.8628000000000002,-1.3071,-2.1699,False,False,-36.18630928,-6.031051546666667,-31.95096487,-5.325160811666667,-6.031051546666667,-5.325160811666667,0.0,0.0,0.06412924916666629,0.045762339166666166,False,3.25407028,6.096141634430418,24.428255309514064,94.17997911346585,90.0,90.0,483.3009717220178,
2.2099,2dm-20,2dm-4306,mp-582549,bottom-up,Al2S5,Al2 S5,A2B5,Al-S,2,mp-582549_sub_round2highcri2-relax,1,P1,Al|S,1,P1,1,triclinic,spglib,P 1,2.2099,-1.3709,-3.5808,True,False,-32.84006739,-4.691438198571428,-31.77052191,-4.538645987142857,-4.691438198571428,-4.538645987142857,0.0,0.0,0.08408334785714366,0,False,3.730263987289461,7.233908233468774,24.091016521806498,86.94753841005605,88.26842599846913,75.01023058038199,626.9782928380849,
0.0,2dm-21,2dm-3549,mp-28117,bottom-up,TaI3,I3 Ta1,AB3,I-Ta,2,mp-28117_sub_round2highcri2-relax,162,P-31m,I|Ta,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-34.74387773,-4.34298471625,-29.29055221,-3.66131902625,-4.34298471625,-3.66131902625,2.0033161,2.0033161,0.09725543999999964,0.23110506523437557,False,6.68636238,6.686361772644805,22.719179,90.0,90.0,120.00000795213987,879.6360330801598,
1.9866,2dm-22,2dm-3869,mp-776922,bottom-up,Li2O,Li2 O1,AB2,Li-O,2,mp-776922_sub_round2highcri2-relax,164,P-3m1,Li|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.9866,-0.9273,-2.9139,True,False,-41.09934363,-4.5665937366666665,-36.23192088,-4.025768986666666,-4.5665937366666665,-4.025768986666666,0.0,0.0,0.03759324000000053,0.18798232666666692,False,5.415015449845165,5.4149602936556835,22.643578009397192,90.04132754607377,90.06913996678672,119.99904628568223,575.0081631607553,
0.0,2dm-23,2dm-3743,mp-23313,bottom-up,TlSb,Sb1 Tl1,AB,Sb-Tl,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,Sb|Tl,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-11.61317235,-2.9032930875,-6.11315276,-1.52828819,-2.9032930875,-1.52828819,4e-06,4e-06,0.40733980999999986,0.35179305380952375,False,4.7516789,4.7516789,23.942319,90.0,90.0,90.0,540.5805091378458,
3.0243,2dm-24,2dm-4713,mp-567279,bottom-up,CdBr2,Br2 Cd1,AB2,Br-Cd,2,mp-567279_sub_round2highcri2-relax,115,P-4m2,Br|Cd,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,3.0243,-2.5144,-5.5387,False,False,-6.74521923,-2.24840641,-3.61747198,-1.2058239933333332,-2.24840641,-1.2058239933333332,0.0,0.0,0.09155383833333341,0.03285490666666657,False,4.08782261,4.08782261,22.741369,90.0,90.0,90.0,380.0149549214735,
0.0,2dm-25,2dm-3290,mp-1416,bottom-up,VBr4,Br4 V1,AB4,Br-V,2,mp-1416_sub_round2highcri2-relax,123,P4/mmm,Br|V,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-18.42691082,-3.685382164,-14.63249588,-2.926499176,-3.685382164,-2.926499176,0.9991762,0.9991762,0.1402910679999998,0.05854382600000019,False,5.10268987,5.10268987,24.723608,90.0,90.0,90.0,643.7395565380083,
0.3897000000000004,2dm-26,,mp-20050,bottom-up,AlSb3,Al1 Sb3,AB3,Al-Sb,2,mp-20050_sub_round2highcri2-relax,164,P-3m1,Al|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.3897000000000004,-2.5096,-2.8993,True,False,-29.98785991,-3.74848248875,-25.08856814,-3.1360710175,-3.74848248875,-3.1360710175,-0.0,-0.0,0.35454281750000005,0.36524582874999956,False,8.50983856,8.509838762312857,21.198253,90.0,90.0,120.00000310079656,1329.4540822646836,
0.0,2dm-27,2dm-3496,mp-27684,bottom-up,Al4O3,Al4 O3,A3B4,Al-O,2,mp-27684_sub_round2highcri2-relax,11,P2_1/m,Al|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-83.57236346,-5.969454532857143,-78.25407419,-5.589576727857143,-5.969454532857143,-5.589576727857143,0.0,0.0,0.248215819285714,0.44521603571428603,False,2.82530873,7.02129395791503,27.755486451300534,97.59324742143154,90.0,90.0,545.7664556153371,
0.0,2dm-28,2dm-4728,mp-570122,bottom-up,Mo3S4,Mo3 S4,A3B4,Mo-S,2,mp-570122_sub_round2highcri2-relax,164,P-3m1,Mo|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-52.23351679,-7.46193097,-46.37960448,-6.625657782857142,-7.46193097,-6.625657782857142,6.1e-06,6.1e-06,0.03503727857142902,0.29244917714285723,False,3.18906761,3.1905378719229445,29.26839235061444,90.18011311855948,90.0,119.98475748921418,257.9413418476833,
1.8022,2dm-29,2dm-4682,mp-569766,bottom-up,SBr,Br1 S1,AB,Br-S,2,mp-569766_sub_round2highcri2-relax,2,P-1,Br|S,2,P-1,-1,triclinic,spglib,-P 1,1.8022,-2.7206,-4.5228,False,False,-23.10873756,-2.888592195,-21.47526202,-2.6844077525,-2.888592195,-2.6844077525,-0.0,-0.0,0.0670346675000002,0.03596460374999966,False,4.208442560363264,9.180088659037008,25.81915785986868,94.23587793751905,89.7646870396823,117.4783783212807,882.0379003248573,
0.1622,2dm-30,2dm-4912,mp-9996,bottom-up,Sb2C,C1 Sb2,AB2,C-Sb,2,mp-9996_sub_round2highcri2-relax,26,Pmc2_1,C|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.1622,-0.5723,-0.7345,False,False,-60.51580308,-5.0429835899999995,-56.20851854,-4.684043211666666,-5.0429835899999995,-4.684043211666666,0.0,0.0,0.08069084166666673,0.7835979208333343,False,3.67659337,10.14214785,25.607718,90.0,90.0,90.0,954.8747637537095,
8.4202,2dm-31,2dm-4040,mp-570219,bottom-up,AlF3,Al1 F3,AB3,Al-F,2,mp-570219_sub_round2highcri2-relax,12,C2/m,Al|F,12,C2/m,2/m,monoclinic,spglib,-C 2y,8.4202,-0.5268,-8.947,False,False,-46.34464591,-5.79308073875,-40.50151296,-5.06268912,-5.79308073875,-5.06268912,0.0,0.0,,0.09992475125000055,False,4.912589931541762,4.913683549557603,23.2643745231835,80.64156009193012,71.01664624549812,60.00736684378551,459.9233247061191,
1.0679000000000003,2dm-32,2dm-3836,mp-569890,bottom-up,MoBr3,Br3 Mo1,AB3,Br-Mo,2,mp-569890_sub_round2highcri2-relax,12,C2/m,Br|Mo,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.0679000000000003,-2.5784,-3.6463,True,False,-35.66450786,-4.4580634825,-29.60557395,-3.70069674375,-4.4580634825,-3.70069674375,6.0029367,6.0029367,,0.05764250999999998,False,6.581607034571782,6.581606838340554,22.716255214732396,94.92141396105927,94.92141382494249,119.98840587829044,839.6449112712693,
5.1866,2dm-33,2dm-3374,mp-1243,bottom-up,B2O3,B2 O3,A2B3,B-O,2,mp-1243_sub_round2highcri2-relax,189,P-62m,B|O,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,5.1866,-1.0093,-6.1959,False,False,-40.01963468,-8.003926936000001,-38.43060721,-7.686121441999999,-8.003926936000001,-7.686121441999999,-0.0,-0.0,0.0713575310000012,0.020691139333331776,False,4.39518055,4.3951805691784775,21.655576,90.0,90.0,119.99999197313956,362.28791623035374,
0.38060000000000027,2dm-34,,mp-20050,bottom-up,GaSb3,Ga1 Sb3,AB3,Ga-Sb,2,mp-20050_sub_round2highcri2-relax,164,P-3m1,Ga|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.38060000000000027,-2.5355,-2.9161,True,False,-29.10028041,-3.63753505125,-20.0494592,-2.5061824,-3.63753505125,-2.5061824,0.0,0.0,0.3205934049999999,0.29721995874999996,False,8.47949388,8.47949370816929,21.198253,90.0,90.0,120.00000449345865,1319.9896821193356,
1.5772,2dm-35,2dm-3775,mp-557835,bottom-up,AlI,Al1 I1,AB,Al-I,2,mp-557835_sub_round2highcri2-static,99,P4mm,Al|I,99,P4mm,4mm,tetragonal,spglib,P 4 -2,1.5772,-2.919,-4.4962,False,False,,,-3.67495318,-1.83747659,,-1.83747659,0.0,0.0,0.49857849499999984,,False,4.388203,4.388203,22.485034,90.0,90.0,90.0,432.9791351387337,
0.0,2dm-36,2dm-4359,mp-341,bottom-up,SiI4,I4 Si1,AB4,I-Si,2,mp-341_sub_round2highcri2-relax,123,P4/mmm,I|Si,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-11.04575864,-2.209151728,-9.13121087,-1.826242174,-2.209151728,-1.826242174,0.2178955,0.2178955,0.1968613779999997,0.46954699575000003,False,5.65689593,5.65689593,23.993582,90.0,90.0,90.0,767.8059384819231,
1.3023000000000007,2dm-37,2dm-4359,mp-341,bottom-up,SiCl4,Cl4 Si1,AB4,Cl-Si,2,mp-341_sub_round2highcri2-relax,123,P4/mmm,Cl|Si,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,1.3023000000000007,-4.1652,-5.4675,False,False,-16.42389527,-3.284779054,-14.71024767,-2.9420495339999997,-3.284779054,-2.9420495339999997,0.0,0.0,0.09405045600000017,0.5247751794999997,False,4.736635,4.736635,23.993582,90.0,90.0,90.0,538.3130745634111,
0.0,2dm-38,2dm-3185,mp-1119,bottom-up,Nd2Se5,Nd2 Se5,A2B5,Nd-Se,2,mp-1119_sub_round2highcri2-static,129,P4/nmm,Nd|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-73.20666595,-5.229047567857143,-66.25613492,-4.732581065714285,-5.229047567857143,-4.732581065714285,-3e-07,-3e-07,0.028359412857143163,0.021496172526785706,False,4.081613,4.081667,38.6804,90.0,90.0,90.0,644.4071511515658,
0.9199999999999999,2dm-39,2dm-3762,mp-22858,bottom-up,AlF,Al1 F1,AB,Al-F,2,mp-22858_sub_round2highcri2-static,59,Pmmn,Al|F,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.9199999999999999,-1.0454,-1.9654,False,False,-17.41142476,-4.35285619,-15.03072641,-3.7576816025,-4.35285619,-3.7576816025,-0.0,-0.0,0.1179240749999999,0.8251818633333334,False,4.566918,2.654604,23.633843,90.0,90.0,90.0,286.52155828668515,
0.0,2dm-40,2dm-5552,mp-972889,bottom-up,YSi3,Si3 Y1,AB3,Si-Y,2,mp-972889_sub_round2highcri2-static,191,P6/mmm,Si|Y,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-20.48699951,-5.1217498775,-17.80514016,-4.45128504,-5.1217498775,-4.45128504,1e-07,1e-07,0.9090853824999998,0.9894829624999995,False,5.482208,5.4822076563349,20.0,90.0,90.0,120.00000207368106,520.56097740096,
0.6177000000000001,2dm-41,2dm-3623,mp-27215,bottom-up,MoBr2,Br2 Mo1,AB2,Br-Mo,2,mp-27215_sub_round2highcri2-static,12,C2/m,Br|Mo,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.6177000000000001,-2.2294,-2.8471,False,False,-13.98329252,-4.661097506666667,-11.20233636,-3.7341121200000003,-4.661097506666667,-3.7341121200000003,4.0009752,4.0009752,0.07981825333333292,0.7331741894444441,False,3.803742,4.2571435646622255,23.280418,90.96117393290344,90.0,116.53522403219645,337.2109981518829,
0.0,2dm-42,2dm-3279,mp-1245,bottom-up,Ba2As,As1 Ba2,AB2,As-Ba,2,mp-1245_sub_round2highcri2-relax,164,P-3m1,As|Ba,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.62333104,-3.5411103466666667,-7.82465768,-2.6082192266666664,-3.5411103466666667,-2.6082192266666664,0.7505028,0.7505028,0.2168703966666672,0.19765167756410307,False,4.69785852,4.697858361491392,22.747784,90.0,90.0,120.00000815758052,434.7799858887551,
9.4494,2dm-43,2dm-4717,mp-30031,bottom-up,BeF2,Be1 F2,AB2,Be-F,2,mp-30031_sub_round2highcri2-relax,164,P-3m1,Be|F,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",9.4494,0.3998,-9.0496,False,False,-16.27324222,-5.424414073333334,-14.10498024,-4.70166008,-5.424414073333334,-4.70166008,0.0,0.0,0.03940208333333306,0.34041328861111086,False,2.60038023,2.6003801818751064,23.529845,90.0,90.0,120.00001418970952,137.79178906929326,
0.0,2dm-6368,2dm-4991,mp-7991,bottom-up,GaAs,As1 Ga1,AB,As-Ga,2,mp-7991_sub_round2highcri2-relax,187,P-6m2,As|Ga,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-7.45085321,-3.725426605,-4.53729719,-2.268648595,-3.725426605,-2.268648595,-0.0026603,-0.0026603,,0.4694746600000004,False,4.10436822,4.10436984379296,20.0,90.0,90.0,119.99998691281797,291.77863544053884,
0.6795,2dm-45,2dm-3706,mp-23162,bottom-up,TiI2,I2 Ti1,AB2,I-Ti,2,mp-23162_sub_round2highcri2-relax,187,P-6m2,I|Ti,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.6795,-0.1673,-0.8468,True,False,-12.93725465,-4.312418216666667,-10.29565521,-3.43188507,-4.312418216666667,-3.43188507,0.0,0.0,0.08169937999999988,0.044807391481481496,False,3.755567,3.7555663796749754,23.440981,90.0,90.0,119.9999966557516,286.32375831254177,
0.0,2dm-46,2dm-3665,mp-1892,bottom-up,Mg2Sb,Mg2 Sb1,AB2,Mg-Sb,2,mp-1892_sub_round2highcri2-static,164,P-3m1,Mg|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-6.74802638,-2.2493421266666664,-2.49444179,-0.8314805966666667,-2.2493421266666664,-0.8314805966666667,-2.87e-05,-2.87e-05,0.4159219433333332,0.49865341166666743,False,4.623002,4.623002715556741,23.013137,90.0,90.0,119.99999487985897,425.94615952283243,
0.0,2dm-47,2dm-3413,mp-2430,bottom-up,HfPb2,Hf1 Pb2,AB2,Hf-Pb,2,mp-2430_sub_round2highcri2-relax,129,P4/nmm,Hf|Pb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-32.23084617,-5.371807695,-20.50588588,-3.417647646666667,-5.371807695,-3.417647646666667,-7e-07,-7e-07,0.3196148499999998,0.426470822222222,False,4.21622464,4.25232732,25.781726,90.0,90.0,90.0,462.2345640851223,
2.1377,2dm-48,2dm-4627,mp-720,bottom-up,BBr,B1 Br1,AB,B-Br,2,mp-720_sub_round2highcri2-relax,57,Pbcm,B|Br,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,2.1377,-2.2716,-4.4093,False,False,-22.02390043,-2.75298755375,-21.07239683,-2.63404960375,-2.75298755375,-2.63404960375,0.0,0.0,0.06319156125000003,1.7545781240277774,False,7.44941812,5.55320417,23.094001,90.0,90.0,90.0,955.355861171661,
0.0,2dm-49,2dm-3563,mp-20738,bottom-up,RuC2,C2 Ru1,AB2,C-Ru,2,mp-20738_sub_round2highcri2-relax,123,P4/mmm,C|Ru,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-21.94021322,-7.313404406666667,-19.7316666,-6.5772222000000005,-7.313404406666667,-6.5772222000000005,0.8044338,0.8044338,0.9957908766666659,1.9281944433333322,False,2.97503239,2.97503239,22.803662,90.0,90.0,90.0,201.83105574581603,
0.0,2dm-50,2dm-4412,mp-504594,bottom-up,HfCl,Cl1 Hf1,AB,Cl-Hf,2,mp-504594_sub_round2highcri2-relax,164,P-3m1,Cl|Hf,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-28.61622699,-7.1540567475,-24.86471383,-6.2161784575,-7.1540567475,-6.2161784575,1.2e-06,1.2e-06,0.051156825000000516,0,False,3.38190054,3.3818995197679254,26.166721,90.0,90.0,119.9999904164922,259.18001374524835,
0.0,2dm-51,2dm-4348,mp-568746,bottom-up,P2Pt,P2 Pt1,AB2,P-Pt,2,mp-568746_sub_round2highcri2-relax,2,P-1,P|Pt,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-33.62910036,-5.60485006,-30.03762146,-5.006270243333334,-5.60485006,-5.006270243333334,4.1e-06,4.1e-06,0.30831788833333285,0.7095642533333333,False,3.7579735959923144,6.368196414015549,24.985510807125294,116.30282499462749,89.30400144060951,73.67503823659102,507.8863203171944,
2.1468000000000003,2dm-52,2dm-3681,mp-25469,bottom-up,BBr3,B1 Br3,AB3,B-Br,2,mp-25469_sub_round2highcri2-relax,12,C2/m,B|Br,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.1468000000000003,-2.1819,-4.3287,False,False,-21.88759188,-2.735948985,-19.95199657,-2.49399957125,-2.735948985,-2.49399957125,0.0,0.0,0.07247370375000006,0.6861362350000002,False,5.904107760989547,5.904107185459119,22.723513,94.7539970728989,94.75399660841448,120.1057400628933,675.7431258608976,
0.0,2dm-53,2dm-3413,mp-2430,bottom-up,TiPb2,Pb2 Ti1,AB2,Pb-Ti,2,mp-2430_sub_round2highcri2-relax,129,P4/nmm,Pb|Ti,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-27.93750739,-4.656251231666666,-15.53667242,-2.5894454033333334,-4.656251231666666,-2.5894454033333334,0.0736723,0.0736723,0.28382624166666703,0.4788907472222226,False,4.14775089,4.18533691,25.781726,90.0,90.0,90.0,447.5639284543386,
3.6148,2dm-54,2dm-3374,mp-1243,bottom-up,Al2O3,Al2 O3,A2B3,Al-O,2,mp-1243_sub_round2highcri2-relax,189,P-62m,Al|O,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,3.6148,-1.173,-4.7878,True,False,-34.49208677,-6.898417354,-32.12936957,-6.425873914,-6.898417354,-6.425873914,0.0,0.0,0.758876248,0.5828801700000001,False,5.77353799,5.773536551863989,15.062276,90.0,90.0,120.00000245302428,434.81565281790915,
0.0,2dm-55,2dm-3733,mp-27785,bottom-up,HfF2,F2 Hf1,AB2,F-Hf,2,mp-27785_sub_round2highcri2-relax,164,P-3m1,F|Hf,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-21.58769187,-7.1958972900000004,-18.29810343,-6.09936781,-7.1958972900000004,-6.09936781,-5e-07,-5e-07,0.05912053000000039,0.527771366944445,False,2.92407439,2.92407524614519,23.19661,90.0,90.0,119.9999904276553,171.76400415690924,
7.2622,2dm-56,2dm-4965,mp-570418,bottom-up,YbF2,F2 Yb1,AB2,F-Yb,2,mp-570418_sub_round2highcri2-relax,164,P-3m1,F|Yb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",7.2622,-0.7865,-8.0487,False,False,-17.51652114,-5.83884038,-14.03917281,-4.67972427,-5.83884038,-4.67972427,0.0,0.0,0.07349801333333339,0.10746478666666537,False,3.49297619,3.492976699010525,23.554212,90.0,90.0,120.00000545142602,248.88028834567967,
1.7839,2dm-57,2dm-3530,mp-1943,bottom-up,AlTe,Al1 Te1,AB,Al-Te,2,mp-1943_sub_round2highcri2-relax,187,P-6m2,Al|Te,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.7839,-0.4722,-2.2561,False,False,-15.27586662,-3.818966655,-13.52266459,-3.3806661475,-3.818966655,-3.3806661475,-0.0,-0.0,0.06516840874999996,0.0009921925000000442,False,4.11473166,4.114731766247362,24.817356,90.0,90.0,119.9999991458412,363.8892230006655,
0.0,2dm-58,2dm-3714,mp-2129,bottom-up,NdC2,C2 Nd1,AB2,C-Nd,2,mp-2129_sub_round2highcri2-relax,123,P4/mmm,C|Nd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-21.65276049,-7.217586829999999,-20.38466713,-6.794889043333334,-7.217586829999999,-6.794889043333334,4e-07,4e-07,0.259737406666666,0.6603368970833339,False,3.67811204,3.67811204,22.598526,90.0,90.0,90.0,305.72434381966536,
0.7934000000000001,2dm-59,2dm-3099,mp-10009,bottom-up,TlS,S1 Tl1,AB,S-Tl,2,mp-10009_sub_round2highcri2-relax,187,P-6m2,S|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.7934000000000001,-2.4733,-3.2667,False,False,-13.42263687,-3.3556592175,-9.09070235,-2.2726755875,-3.3556592175,-2.2726755875,-0.0,-0.0,0.07390282624999989,0.14742518265625026,False,4.02760425,4.0276036478281485,25.019273,90.0,90.0,120.00001324117858,351.4785092449824,
0.0,2dm-60,2dm-5531,mp-570197,bottom-up,NiSb2,Ni1 Sb2,AB2,Ni-Sb,2,mp-570197_sub_round2highcri2-relax,123,P4/mmm,Ni|Sb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.99157563,-4.663858543333333,-9.45529545,-3.1517651499999997,-4.663858543333333,-3.1517651499999997,-3e-07,-3e-07,0.09604999333333364,0.21263796166666626,False,3.11399153,3.11399153,23.530469,90.0,90.0,90.0,228.173622513277,
2.2646,2dm-6369,2dm-3013,mp-1057015,bottom-up,GeSe,Ge1 Se1,AB,Ge-Se,2,mp-1057015_sub_round2highcri2-static,156,P3m1,Ge|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.2646,-2.0756,-4.3402,False,False,-8.47212848,-4.23606424,-5.73428968,-2.86714484,-4.23606424,-2.86714484,-0.0,-0.0,,0.040792703750000214,False,3.6657020001767737,3.6657175872199974,21.529288,89.9919192034297,89.99943731158115,120.00032849920092,250.53881270320227,
1.9701000000000004,2dm-62,2dm-3405,mp-23227,bottom-up,AgCl,Ag1 Cl1,AB,Ag-Cl,2,mp-23227_sub_round2highcri2-static,187,P-6m2,Ag|Cl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.9701000000000004,-2.8709,-4.841,True,False,-5.43444102,-2.71722051,-2.66538582,-1.33269291,-2.71722051,-1.33269291,-0.0001682,-0.0001682,0.21589681250000003,0.050227189999999755,False,4.346541,4.346541315306459,20.0,90.0,90.0,120.00000521092036,327.2262966063,
0.0,2dm-63,2dm-5020,mp-29671,bottom-up,TmCl2,Cl2 Tm1,AB2,Cl-Tm,2,mp-29671_sub_round2highcri2-relax,164,P-3m1,Cl|Tm,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-13.74162873,-4.58054291,-11.32509561,-3.77503187,-4.58054291,-3.77503187,-0.0003873,-0.0003873,0.07270751000000031,0.13911605222222168,False,3.63449393,3.6344934187041655,23.842566,90.0,90.0,120.00000474463035,272.75419516614613,
0.0,2dm-64,2dm-3622,mp-22877,bottom-up,NbBr2,Br2 Nb1,AB2,Br-Nb,2,mp-22877_sub_round2highcri2-relax,164,P-3m1,Br|Nb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.20338626,-5.06779542,-12.75684622,-4.252282073333333,-5.06779542,-4.252282073333333,-3e-07,-3e-07,0.06653642666666659,0.24878561773809516,False,3.37889078,3.3788913324436676,22.665532,90.0,90.0,119.99999459151327,224.10159682377184,
1.3263000000000003,2dm-65,2dm-3405,mp-23227,bottom-up,AgF,Ag1 F1,AB,Ag-F,2,mp-23227_sub_round2highcri2-static,187,P-6m2,Ag|F,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.3263000000000003,-3.5494,-4.8757,True,False,-6.3412374,-3.1706187,-3.05635535,-1.528177675,-3.1706187,-1.528177675,-0.0,-0.0,0.20416173000000004,0.14989831500000017,False,3.910042,3.9100418921680364,20.0,90.0,90.0,120.00001783268014,264.8032934038,
2.3501000000000003,2dm-66,2dm-3464,mp-22883,bottom-up,GeBr2,Br2 Ge1,AB2,Br-Ge,2,mp-22883_sub_round2highcri2-static,164,P-3m1,Br|Ge,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.3501000000000003,-2.2923,-4.6424,False,False,-9.62208495,-3.2073616499999997,-6.61763734,-2.2058791133333333,-3.2073616499999997,-2.2058791133333333,-0.0,-0.0,0.0761510099999998,0,False,4.015591,4.015592274327786,23.73272,90.0,90.0,119.9999977401366,331.41887534664374,
0.0,2dm-67,2dm-3921,mp-740,bottom-up,NdSe3,Nd1 Se3,AB3,Nd-Se,2,mp-740_sub_round2highcri2-relax,129,P4/nmm,Nd|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-40.09252012,-5.011565015,-36.2483313,-4.5310414125,-5.011565015,-4.5310414125,-7e-07,-7e-07,0.04690804500000034,0.01884818426171808,False,4.01238706,4.01176129,29.438976,90.0,90.0,90.0,473.8715156841505,
1.8341000000000003,2dm-68,2dm-3464,mp-22883,bottom-up,SiBr2,Br2 Si1,AB2,Br-Si,2,mp-22883_sub_round2highcri2-static,164,P-3m1,Br|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.8341000000000003,-2.1692,-4.0033,False,False,-9.55279763,-3.1842658766666667,-8.82946815,-2.9431560500000002,-3.1842658766666667,-2.9431560500000002,0.0,0.0,0.07752131666666617,0.4085028633333332,False,3.959292,3.959292473715474,23.73272,90.0,90.0,119.99999604212584,322.19090831620696,
1.2230999999999996,2dm-69,2dm-3775,mp-557835,bottom-up,InBr,Br1 In1,AB,Br-In,2,mp-557835_sub_round2highcri2-relax,99,P4mm,Br|In,99,P4mm,4mm,tetragonal,spglib,P 4 -2,1.2230999999999996,-3.6981,-4.9212,False,False,,,-1.99341915,-0.996709575,,-0.996709575,-0.0,-0.0,0.6552063174999999,,False,4.16300526,4.16300526,22.485034,90.0,90.0,90.0,389.6794179316357,
0.10350000000000037,2dm-70,2dm-3506,mp-2793,bottom-up,AgTe,Ag1 Te1,AB,Ag-Te,2,mp-2793_sub_round2highcri2-static,10,P2/m,Ag|Te,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.10350000000000037,-2.7194,-2.8229,False,False,-11.557899,-2.88947475,-6.04349041,-1.5108726025,-2.88947475,-1.5108726025,0.0,0.0,0.2370607899999999,0.14548753937499992,False,4.024013,4.93150792233258,22.704176386951367,84.07779974781891,90.0,90.0,448.1473036776496,
1.0868000000000002,2dm-71,2dm-3287,mp-1115,bottom-up,PdS2,Pd1 S2,AB2,Pd-S,2,mp-1115_sub_round2highcri2-relax,164,P-3m1,Pd|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.0868000000000002,-2.9268,-4.0136,False,False,-13.88235366,-4.62745122,-11.72500298,-3.9083343266666666,-4.62745122,-3.9083343266666666,0.0,0.0,0.10932832333333353,0.12208436999999961,False,3.536319,3.5363186721568236,22.613401,90.0,90.0,119.99999371245352,244.90596997282313,
0.0,2dm-72,2dm-5007,mp-580226,bottom-up,TeAu,Au1 Te1,AB,Au-Te,2,mp-580226_sub_round2highcri2-relax,129,P4/nmm,Au|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-12.25577788,-3.06394447,-7.64436691,-1.9110917275,-3.06394447,-1.9110917275,-0.0,-0.0,0.19595004000000027,0.20675635499999956,False,4.15847467,4.15847467,23.081241,90.0,90.0,90.0,399.1418597934816,
0.0,2dm-73,2dm-5531,mp-570197,bottom-up,NiP2,Ni1 P2,AB2,Ni-P,2,mp-570197_sub_round2highcri2-static,123,P4/mmm,Ni|P,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-16.48900323,-5.49633441,-13.03528749,-4.34509583,-5.49633441,-4.34509583,-1.9e-06,-1.9e-06,0.07814204666666669,0.407832036666667,False,2.602255,2.602255,23.530469,90.0,90.0,90.0,159.34200837251714,
0.4677000000000002,2dm-74,2dm-3692,mp-27638,bottom-up,PtCl2,Cl2 Pt1,AB2,Cl-Pt,2,mp-27638_sub_round2highcri2-relax,164,P-3m1,Cl|Pt,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.4677000000000002,-3.1649,-3.6326,False,False,-9.79661827,-3.2655394233333332,-7.47964998,-2.49321666,-3.2655394233333332,-2.49321666,1.9998618,1.9998618,0.07637228000000018,0.3553659611111115,False,3.752192,3.7521923534451163,23.007692,90.0,90.0,119.99999688398968,280.52647043321036,
1.2638999999999998,2dm-75,,mp-20050,bottom-up,BN3,B1 N3,AB3,B-N,2,mp-20050_sub_round2highcri2-relax,164,P-3m1,B|N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2638999999999998,-1.747,-3.0109,False,False,-60.70030945,-7.58753868125,-59.40206879,-7.42525859875,-7.58753868125,-7.42525859875,0.0,0.0,0.06944411125000016,0.7825057963100006,False,4.78782955,4.787829608736815,21.198253,90.0,90.0,119.99999952508847,420.83133701496047,
0.13250000000000028,2dm-76,2dm-3256,mp-1168,bottom-up,TiS5,S5 Ti1,AB5,S-Ti,2,mp-1168_sub_round2highcri2-relax,59,Pmmn,S|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.13250000000000028,-2.6933,-2.8258,True,False,-63.73720466,-5.311433721666667,-59.47842025,-4.956535020833333,-5.311433721666667,-4.956535020833333,2e-07,2e-07,0.07266877750000056,0,False,3.37158653,11.40056202,25.297553,90.0,90.0,90.0,972.3868701885168,
2.1098000000000003,2dm-77,2dm-3775,mp-557835,bottom-up,BI,B1 I1,AB,B-I,2,mp-557835_sub_round2highcri2-relax,99,P4mm,B|I,99,P4mm,4mm,tetragonal,spglib,P 4 -2,2.1098000000000003,-3.1161,-5.2259,False,False,,,-4.25847072,-2.12923536,,-2.12923536,-0.0,-0.0,0.3679498374999999,,False,4.398225,4.398225,22.485034,90.0,90.0,90.0,434.9591128508302,
0.0,2dm-6370,2dm-3309,mp-1080586,bottom-up,RhPb4,Pb4 Rh1,AB4,Pb-Rh,2,mp-1080586_sub_round2highcri2-relax,125,P4/nbm,Pb|Rh,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-43.83125658,-4.383125658,-21.81095469,-2.1810954689999997,-4.383125658,-2.1810954689999997,0.0001943,0.0001943,,0.10551534600000068,False,6.6944365,6.6944365,22.924308,90.0,90.0,90.0,1027.3638678921054,
0.7262999999999997,2dm-79,2dm-4763,mvc-15980,bottom-up,NCl4,Cl4 N1,AB4,Cl-N,2,mvc-15980_sub_round2highcri2-relax,1,P1,Cl|N,1,P1,1,triclinic,spglib,P 1,0.7262999999999997,-3.0727,-3.799,True,False,,,-22.24561002,-2.224561002,,-2.224561002,1.9999502,1.9999502,,,False,4.7924729953798,6.69243550989184,22.59514239146875,101.1812387006436,117.04922274490944,95.11150909584131,620.0087598835596,
0.0,2dm-80,2dm-3665,mp-1892,bottom-up,Ca2P,Ca2 P1,AB2,Ca-P,2,mp-1892_sub_round2highcri2-relax,164,P-3m1,Ca|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-11.31389173,-3.771297243333333,-8.16310305,-2.72103435,-3.771297243333333,-2.72103435,0.0020245,0.0020245,0.25837559666666676,0.10161360555555587,False,4.185914,4.1859141194622,23.013137,90.0,90.0,119.99999905593437,349.2103235261243,
0.0,2dm-81,2dm-3743,mp-23313,bottom-up,BAs,As1 B1,AB,As-B,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,As|B,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-20.33609704,-5.08402426,-19.53559454,-4.883898635,-5.08402426,-4.883898635,2.2e-06,2.2e-06,0.05615339499999994,0.6835845850000011,False,3.33010843,3.33010843,23.942319,90.0,90.0,90.0,265.5112712378149,
0.0,2dm-82,2dm-4344,mp-7188,bottom-up,Tl2Ru,Ru1 Tl2,AB2,Ru-Tl,2,mp-7188_sub_round2highcri2-relax,123,P4/mmm,Ru|Tl,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-12.04867593,-4.01622531,-5.60727857,-1.8690928566666667,-4.01622531,-1.8690928566666667,-1.9e-06,-1.9e-06,0.1841311666666665,0.6540307216666665,False,3.30508225,3.30508225,22.696945,90.0,90.0,90.0,247.93163751700175,
1.4729,2dm-83,2dm-4588,mp-9548,bottom-up,SiN,N1 Si1,AB,N-Si,2,mp-9548_sub_round2highcri2-relax,2,P-1,N|Si,2,P-1,-1,triclinic,spglib,-P 1,1.4729,-1.2216,-2.6945,False,False,-88.85513497,-7.404594580833333,-86.83154665,-7.235962220833334,-7.404594580833333,-7.235962220833334,-0.0,-0.0,0.04994660916666671,0.4326527185416662,False,2.9607801902627515,8.93229435814191,25.21537270296833,78.04162342497911,81.60961785714052,80.48967877013442,639.0965504034091,
2.3127000000000004,2dm-85,2dm-3657,mp-27182,bottom-up,GdCl3,Cl3 Gd1,AB3,Cl-Gd,2,mp-27182_sub_round2highcri2-relax,12,C2/m,Cl|Gd,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.3127000000000004,-4.2462,-6.5589,True,False,-57.38194179,-7.17274272375,-48.92010665,-6.11501333125,-7.17274272375,-6.11501333125,14.0015577,14.0015577,0.06900236124999992,0,False,6.952277866765659,6.952277622332519,23.287861839979605,95.96777640265508,95.9677762154437,119.83132571775049,955.2165486222456,
1.2412,2dm-86,2dm-3776,mp-27666,bottom-up,RhI3,I3 Rh1,AB3,I-Rh,2,mp-27666_sub_round2highcri2-relax,12,C2/m,I|Rh,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.2412,-1.7273,-2.9685,False,False,-26.08132339,-3.26016542375,-19.2351347,-2.4043918375,-3.26016542375,-2.4043918375,0.0,0.0,0.0909444774999999,0,False,6.837997015582514,6.837997407707896,22.62919973405165,95.03368193012622,95.03368219828151,119.96693974975415,902.4375240463563,
0.9947000000000001,2dm-87,2dm-3756,mp-21405,bottom-up,GaTe,Ga1 Te1,AB,Ga-Te,2,mp-21405_sub_round2highcri2-relax,12,C2/m,Ga|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.9947000000000001,-1.922,-2.9167,False,False,-13.56508583,-3.3912714575,-7.54084768,-1.88521192,-3.3912714575,-1.88521192,0.0,0.0,0.09081440125000007,0.06329639000000009,False,4.1135172942041445,5.444212897857339,23.42541992161484,75.80768159824437,79.25008320671648,67.79539831837162,468.2977257310991,
0.0,2dm-88,2dm-3161,mp-1007758,bottom-up,TiZn,Ti1 Zn1,AB,Ti-Zn,2,mp-1007758_sub_round2highcri2-relax,129,P4/nmm,Ti|Zn,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-17.78281082,-4.445702705,-8.87760807,-2.2194020175,-4.445702705,-2.2194020175,-0.0160048,-0.0160048,0.3201844624999999,0.32563346999999965,False,2.80301237,2.80301237,26.60755,90.0,90.0,90.0,209.05228344503732,
5.1784,2dm-89,2dm-3642,mp-27356,bottom-up,PO2,O2 P1,AB2,O-P,2,mp-27356_sub_round2highcri2-relax,31,Pmn2_1,O|P,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,5.1784,-1.7015,-6.8799,False,False,-82.25953655,-6.854961379166667,-77.39138459,-6.4492820491666665,-6.854961379166667,-6.4492820491666665,-0.0,-0.0,,0.06297536696031703,False,4.98145859,6.15787267,25.995831,90.0,90.0,90.0,797.426995552986,
0.9871999999999996,2dm-90,2dm-3506,mp-2793,bottom-up,AgS,Ag1 S1,AB,Ag-S,2,mp-2793_sub_round2highcri2-relax,10,P2/m,Ag|S,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.9871999999999996,-3.8967,-4.8839,False,False,-13.46429199,-3.3660729975,-8.68109771,-2.1702744275,-3.3660729975,-2.1702744275,-0.0,-0.0,0.22732292749999994,0,False,3.54294251,5.809526339816693,22.550046597037753,93.18090142025842,90.0,90.0,463.42840268945184,
5.8475,2dm-91,2dm-4717,mp-30031,bottom-up,BeCl2,Be1 Cl2,AB2,Be-Cl,2,mp-30031_sub_round2highcri2-relax,164,P-3m1,Be|Cl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",5.8475,0.2977,-5.5498,False,False,-10.84685021,-3.6156167366666665,-9.71022657,-3.2367421899999997,-3.6156167366666665,-3.2367421899999997,0.0,0.0,0.060035986666667096,0.29030179333333317,False,3.251087,3.251086808964811,23.529845,90.0,90.0,119.99999176880195,215.38075326246707,
0.36480000000000024,2dm-92,2dm-3906,mp-569756,bottom-up,ZrBr3,Br3 Zr1,AB3,Br-Zr,2,mp-569756_sub_round2highcri2-relax,12,C2/m,Br|Zr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.36480000000000024,-2.4631,-2.8279,False,False,-37.753689,-4.719211125,-32.53294004,-4.066617505,-4.719211125,-4.066617505,-0.0,-0.0,0.07606597874999999,0.04529170874999977,False,6.50404804894292,6.504048135170178,22.906100848707883,90.80901210806938,90.80901210258415,118.49697076027039,851.2634419123216,
3.4067999999999996,2dm-93,2dm-4089,mvc-9477,bottom-up,PO2,O2 P1,AB2,O-P,2,mvc-9477_sub_round2highcri2-static,11,P2_1/m,O|P,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.4067999999999996,-1.2984,-4.7052,True,False,,,-74.40029847,-6.200024872499999,,-6.200024872499999,-0.0,-0.0,0.02348972291666751,,False,4.938736368406295,5.858727493100016,22.646429723965785,88.06503662444297,90.16852977630991,89.71854410512508,654.8831868457619,
0.0,2dm-94,2dm-4963,mp-30033,bottom-up,RhI2,I2 Rh1,AB2,I-Rh,2,mp-30033_sub_round2highcri2-static,164,P-3m1,I|Rh,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.61761718,-3.5392057266666668,-7.55720467,-2.5190682233333335,-3.5392057266666668,-2.5190682233333335,1.0052913,1.0052913,0.10717276333333325,0.029685891666666464,False,3.991153,3.991153346656703,22.858091,90.0,90.0,120.00000541508206,315.33149980952425,
0.0,2dm-95,2dm-3338,mp-1379,bottom-up,TeC,C1 Te1,AB,C-Te,2,mp-1379_sub_round2highcri2-static,59,Pmmn,C|Te,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-18.60108251,-4.6502706275,-17.64914471,-4.4122861775,-4.6502706275,-4.4122861775,-1.2e-06,-1.2e-06,0.06892083749999944,1.5330479287499994,False,3.461709,4.577109,18.250974,90.0,90.0,90.0,289.1797370611926,
0.0,2dm-96,2dm-3189,mp-1334,bottom-up,Sc2Pb,Pb1 Sc2,AB2,Pb-Sc,2,mp-1334_sub_round2highcri2-static,164,P-3m1,Pb|Sc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-14.47499118,-4.82499706,-8.09211926,-2.697373086666667,-4.82499706,-2.697373086666667,0.3749759,0.3749759,0.8393611666666665,0.9730124698148144,False,4.081421,4.081419650546731,22.695846,90.0,90.0,120.00000283230402,327.4158059427231,
0.6943000000000001,2dm-97,2dm-4629,mp-568971,bottom-up,Cu2S,Cu2 S1,AB2,Cu-S,2,mp-568971_sub_round2highcri2-static,26,Pmc2_1,Cu|S,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.6943000000000001,-2.7184,-3.4127,False,False,-25.17199207,-4.195332011666667,-11.19866493,-1.866444155,-4.195332011666667,-1.866444155,0.0,0.0,0.16599912250000015,0.054313022083332996,False,4.150498008269369,5.334553,23.357037002416746,90.0,89.99720742841558,90.0,517.1493609145705,
5.153899999999999,2dm-98,2dm-4965,mp-570418,bottom-up,YbBr2,Br2 Yb1,AB2,Br-Yb,2,mp-570418_sub_round2highcri2-relax,164,P-3m1,Br|Yb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",5.153899999999999,-0.6481,-5.802,False,False,-11.16010883,-3.720036276666667,-8.77642421,-2.9254747366666667,-3.720036276666667,-2.9254747366666667,0.0,0.0,0.0760891366666665,0,False,4.17989126,4.179891790404705,23.554212,90.0,90.0,120.00000371638511,356.3930428849821,
0.0,2dm-99,2dm-4364,mp-9399,bottom-up,SmSe3,Se3 Sm1,AB3,Se-Sm,2,mp-9399_sub_round2highcri2-static,129,P4/nmm,Se|Sm,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-40.02005424,-5.00250678,-35.84063341,-4.48007917625,-5.00250678,-4.48007917625,-0.0,-0.0,0.04175219374999983,0.00696335901171885,False,3.983379,3.983379,29.325055,90.0,90.0,90.0,465.3096873572764,
0.1995,2dm-100,2dm-3256,mp-1168,bottom-up,TiSe5,Se5 Ti1,AB5,Se-Ti,2,mp-1168_sub_round2highcri2-relax,59,Pmmn,Se|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.1995,-2.4519,-2.6514,False,,-57.60885736,-4.800738113333334,-50.96001586,-4.246667988333333,-4.800738113333334,-4.246667988333333,8e-07,8e-07,0.07590515583333346,0,False,3.59080991,12.31807751,25.297553,90.0,90.0,90.0,1118.9581969172964,
0.0,2dm-101,2dm-5579,mp-22231,bottom-up,US3,S3 U1,AB3,S-U,2,mp-22231_sub_round2highcri2-static,129,P4/nmm,S|U,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-54.69794823,-6.83724352875,-51.33309081,-6.41663635125,-6.83724352875,-6.41663635125,3.5083566,3.5083566,0.05426588749999972,0.1832233362500002,False,3.853571,3.849647,28.821085,90.0,90.0,90.0,427.55756915009715,
0.0,2dm-102,2dm-3743,mp-23313,bottom-up,TlAs,As1 Tl1,AB,As-Tl,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,As|Tl,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-12.31335009,-3.0783375225,-7.41118591,-1.8527964775,-3.0783375225,-1.8527964775,-7e-07,-7e-07,0.3034748425,0.4343016325,False,4.61481602,4.61481602,23.942319,90.0,90.0,90.0,509.88824059473797,
0.2214999999999998,2dm-103,2dm-4763,mvc-15980,bottom-up,PBr4,Br4 P1,AB4,Br-P,2,mvc-15980_sub_round2highcri2-static,2,P-1,Br|P,2,P-1,-1,triclinic,spglib,-P 1,0.2214999999999998,-3.6627,-3.8842,False,False,-26.00384467,-2.600384467,-23.0829771,-2.30829771,-2.600384467,-2.30829771,2.0006268,2.0006268,0.16146339499999973,0.14569982449999985,False,6.58797632204397,7.709581698768747,22.79316916696599,95.77578143887646,107.28964232888687,90.82336766346009,1098.5603278384979,
2.5319,2dm-104,2dm-4627,mp-720,bottom-up,AlCl,Al1 Cl1,AB,Al-Cl,2,mp-720_sub_round2highcri2-static,57,Pbcm,Al|Cl,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,2.5319,-1.0013,-3.5332,False,False,-24.94000681,-3.11750085125,-22.63513808,-2.82939226,-3.11750085125,-2.82939226,0.0,0.0,0.08832167499999999,0.6832848779166665,False,5.889995,6.072205,23.094001,90.0,90.0,90.0,825.9628829780456,
0.0,2dm-105,2dm-3563,mp-20738,bottom-up,Ge2Ru,Ge2 Ru1,AB2,Ge-Ru,2,mp-20738_sub_round2highcri2-relax,123,P4/mmm,Ge|Ru,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-18.07628307,-6.02542769,-10.89495788,-3.6316526266666664,-6.02542769,-3.6316526266666664,6e-07,6e-07,0.36952033333333345,0.44193551604166714,False,2.98759007,2.98759007,22.803662,90.0,90.0,90.0,203.53851881405674,
0.7494000000000001,2dm-106,2dm-3697,mp-23174,bottom-up,TcI3,I3 Tc1,AB3,I-Tc,2,mp-23174_sub_round2highcri2-relax,164,P-3m1,I|Tc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.7494000000000001,-2.5107,-3.2601,False,False,-92.84212479,-3.86842186625,-74.04129635,-3.085054014583333,-3.86842186625,-3.085054014583333,0.0,0.0,0.0770118962500006,0,False,11.24008659,11.240085659204524,26.856058,90.0,90.0,120.00000276877465,2938.4084456939777,
2.2969000000000004,2dm-107,2dm-3541,mp-27697,bottom-up,ThBr4,Br4 Th1,AB4,Br-Th,2,mp-27697_sub_round2highcri2-relax,14,P2_1/c,Br|Th,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.2969000000000004,-2.2174,-4.5143,True,False,-90.99472278,-4.549736139,-79.67954172,-3.9839770860000003,-4.549736139,-3.9839770860000003,-0.0,-0.0,,0,False,7.64060683,13.282737095488429,24.89784388227705,112.24040206393806,90.0,90.0,2338.8499160961105,
0.7532000000000001,2dm-108,2dm-3779,mp-1582,bottom-up,N2O3,N2 O3,A2B3,N-O,2,mp-1582_sub_round2highcri2-static,7,Pc,N|O,7,Pc,m,monoclinic,spglib,P -2yc,0.7532000000000001,-3.3257,-4.0789,False,False,-62.36979779,-6.236979779,-57.57909119,-5.757909119,-6.236979779,-5.757909119,0.0,0.0,0.008320458500000072,0.22611713076200068,False,3.8378065545106623,4.810162427194013,23.935017,90.0,90.0,83.9205963373834,439.36679326631184,
0.6479999999999997,2dm-109,2dm-3741,mp-27637,bottom-up,PdF2,F2 Pd1,AB2,F-Pd,2,mp-27637_sub_round2highcri2-relax,164,P-3m1,F|Pd,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6479999999999997,-5.2976,-5.9456,False,False,-11.97678446,-3.9922614866666666,-8.04697658,-2.682325526666667,-3.9922614866666666,-2.682325526666667,2.0003202,2.0003202,0.08189235999999944,0.09699733444444414,False,3.3723882800000005,3.372388919952965,22.803068,90.0,90.0,120.00001651804939,224.59447416180188,
0.0,2dm-110,2dm-3203,mp-1170,bottom-up,Te2Pb,Pb1 Te2,AB2,Pb-Te,2,mp-1170_sub_round2highcri2-relax,164,P-3m1,Pb|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.60703154,-3.2023438466666665,-6.6455972,-2.2151990666666665,-3.2023438466666665,-2.2151990666666665,0.0029586,0.0029586,0.29871218666666666,0.40092561666666704,False,4.01783884,4.017837885270269,26.152415,90.0,90.0,119.99999962728003,365.6178199803045,
4.889799999999999,2dm-111,2dm-3681,mp-25469,bottom-up,InF3,F3 In1,AB3,F-In,2,mp-25469_sub_round2highcri2-relax,162,P-31m,F|In,162,P-31m,-3m,trigonal,spglib,-P 3 2,4.889799999999999,-3.6461,-8.5359,False,False,-36.20821223,-4.52602652875,-25.93913319,-3.24239164875,-4.52602652875,-3.24239164875,0.0,0.0,0.06057119125000021,0.08251070000000027,False,5.740154775482196,5.740154621340574,22.753964128913662,98.26646219668078,98.26646211133733,119.47466334704107,625.5685671857589,
0.0,2dm-112,2dm-5064,mp-570356,bottom-up,Be5Co,Be5 Co1,AB5,Be-Co,2,mp-570356_sub_round2highcri2-relax,26,Pmc2_1,Be|Co,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-48.61853977,-4.0515449808333335,-37.62258684,-3.1352155699999997,-4.0515449808333335,-3.1352155699999997,0.0,0.0,0.3133040654166668,0.4405107691666661,False,4.43903004,3.98954928,25.78836,90.0,90.0,90.0,456.70486953276975,
0.8736999999999999,2dm-113,2dm-3786,mp-27678,bottom-up,Sc2F3,F3 Sc2,A2B3,F-Sc,2,mp-27678_sub_round2highcri2-relax,12,C2/m,F|Sc,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.8736999999999999,-0.792,-1.6657,False,,,,-54.30682062,-5.430682062000001,,-5.430682062000001,-0.00092,-0.00092,0.1026332089999995,,False,3.22342285,7.763862346413261,25.50088527842787,114.00235464878196,90.00000006740447,101.98123820017918,567.7531096972742,
0.0,2dm-114,2dm-5075,mp-971787,bottom-up,TaCl2,Cl2 Ta1,AB2,Cl-Ta,2,mp-971787_sub_round2highcri2-relax,164,P-3m1,Cl|Ta,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.02502523,-6.008341743333333,-15.832566,-5.277522,-6.008341743333333,-5.277522,-8e-07,-8e-07,0.060679529999999815,0.37585988222222166,False,3.14136164,3.1413612392779764,22.903114,90.0,90.0,120.00000421975605,195.73160841709142,
0.7011,2dm-115,2dm-4588,mp-9548,bottom-up,SnBi,Bi1 Sn1,AB,Bi-Sn,2,mp-9548_sub_round2highcri2-relax,2,P-1,Bi|Sn,2,P-1,-1,triclinic,spglib,-P 1,0.7011,-0.914,-1.6151,False,False,-46.42629556,-3.8688579633333333,-21.52338707,-1.7936155891666665,-3.8688579633333333,-1.7936155891666665,0.0,0.0,0.1428066166666666,0.08496322666666689,False,4.486737447008415,13.179356224262143,25.228989796781697,78.18749289424119,82.07679915732609,80.26796307080095,1430.9758176189066,
1.4140000000000001,2dm-116,2dm-3775,mp-557835,bottom-up,InI,I1 In1,AB,I-In,2,mp-557835_sub_round2highcri2-static,99,P4mm,I|In,99,P4mm,4mm,tetragonal,spglib,P 4 -2,1.4140000000000001,-2.9769,-4.3909,True,False,,,-1.4096779,-0.70483895,,-0.70483895,-0.0,-0.0,0.6751752325000001,,False,4.560192,4.560192,22.485034,90.0,90.0,90.0,467.5841760052236,
1.1633,2dm-117,2dm-3338,mp-1379,bottom-up,SiSe,Se1 Si1,AB,Se-Si,2,mp-1379_sub_round2highcri2-static,59,Pmmn,Se|Si,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.1633,-2.1745,-3.3378,False,False,-17.45176209,-4.3629405225,-16.5014278,-4.12535695,-4.3629405225,-4.12535695,-0.0,-0.0,0.08502157500000074,0.4339091850000001,False,3.492209,5.780268,22.225044,90.0,90.0,90.0,448.6326030687397,
0.0,2dm-118,2dm-4083,mp-551470,bottom-up,In2O,In2 O1,AB2,In-O,2,mp-551470_sub_round2highcri2-relax,164,P-3m1,In|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-12.30837071,-4.102790236666666,-7.33084662,-2.44361554,-4.102790236666666,-2.44361554,-1e-07,-1e-07,0.08128434333333345,0.24946951222222413,False,3.25795875,3.2579587594439694,23.020983,90.0,90.0,120.00000000564567,211.6146154898759,
0.0,2dm-119,2dm-5064,mp-570356,bottom-up,Sr5Co,Co1 Sr5,AB5,Co-Sr,2,mp-570356_sub_round2highcri2-static,26,Pmc2_1,Co|Sr,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-26.32252173,-2.1935434775,-8.29431536,-0.6911929466666668,-2.1935434775,-0.6911929466666668,-0.0103462,-0.0103462,,0.39642643749999973,False,7.182602,8.033988,25.78836,90.0,90.0,90.0,1488.1157220592793,
0.0,2dm-120,2dm-5552,mp-972889,bottom-up,YPb3,Pb3 Y1,AB3,Pb-Y,2,mp-972889_sub_round2highcri2-relax,191,P6/mmm,Pb|Y,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-16.20025361,-4.0500634025,-7.69592219,-1.9239805475,-4.0500634025,-1.9239805475,-3.5e-06,-3.5e-06,,0.6391816874999998,False,6.45427241,6.454272853021257,20.0,90.0,90.0,120.00000290590538,721.5313858002751,
3.033199999999999,2dm-121,2dm-4040,mp-570219,bottom-up,TlF3,F3 Tl1,AB3,F-Tl,2,mp-570219_sub_round2highcri2-static,12,C2/m,F|Tl,12,C2/m,2/m,monoclinic,spglib,-C 2y,3.033199999999999,-5.4222,-8.4554,False,False,-29.97934622,-3.7474182775,-19.93147188,-2.491433985,-3.7474182775,-2.491433985,-0.0,-0.0,0.08423254250000012,0.029140474375000114,False,6.03303589455425,5.9653884140903175,23.224547019203367,82.7730531687165,75.59475853898864,59.62415075680578,698.4284706885143,
0.0,2dm-122,2dm-3622,mp-22877,bottom-up,TaBr2,Br2 Ta1,AB2,Br-Ta,2,mp-22877_sub_round2highcri2-relax,164,P-3m1,Br|Ta,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.35983132,-5.453277106666667,-14.11946002,-4.706486673333333,-5.453277106666667,-4.706486673333333,2e-07,2e-07,0.06392004333333379,0.4404878380952377,False,3.31264718,3.312647376605338,22.665532,90.0,90.0,120.0000080226114,215.40059839039844,
0.0,2dm-123,2dm-5083,mp-995193,bottom-up,Sn3H,H1 Sn3,AB3,H-Sn,2,mp-995193_sub_round2highcri2-static,164,P-3m1,H|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,False,-29.81123604,-3.726404505,-16.37739917,-2.04717489625,-3.726404505,-2.04717489625,0.0,0.0,0.03830172749999994,0.09057774409499997,False,4.693052,4.693052280652006,30.11045,90.0,90.0,120.00001211910157,574.3261400516707,
1.0684,2dm-124,2dm-4712,mp-29803,bottom-up,GeH,Ge1 H1,AB,Ge-H,2,mp-29803_sub_round2highcri2-relax,164,P-3m1,Ge|H,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.0684,-2.8789,-3.9473,True,False,-15.61930742,-3.904826855,-10.86492241,-2.7162306025,-3.904826855,-2.7162306025,0.0,0.0,0.03697608749999981,0.02641457819000026,False,4.05954397,4.059544791348746,23.722044,90.0,90.0,119.99998523998802,338.56136010477746,
2.9071000000000002,2dm-125,2dm-3753,mp-23293,bottom-up,TbBr3,Br3 Tb1,AB3,Br-Tb,2,mp-23293_sub_round2highcri2-static,59,Pmmn,Br|Tb,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.9071000000000002,-1.7376,-4.6447,False,False,-34.02937252,-4.253671565,-28.78467683,-3.59808460375,-4.253671565,-3.59808460375,0.0,0.0,0.08529877000000008,0,False,3.931281,9.094246,23.980671,90.0,90.0,90.0,857.3578251053392,
2.1863,2dm-126,2dm-3464,mp-22883,bottom-up,SiCl2,Cl2 Si1,AB2,Cl-Si,2,mp-22883_sub_round2highcri2-relax,164,P-3m1,Cl|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.1863,-2.1746,-4.3609,False,False,-10.48129561,-3.4937652033333335,-9.76228421,-3.254094736666667,-3.4937652033333335,-3.254094736666667,-0.0,-0.0,0.07227363333333336,0.5850910729166663,False,3.811284,3.811284703483853,23.73272,90.0,90.0,120.00001125300643,298.5525613201764,
2.9005000000000005,2dm-127,2dm-5235,mvc-14464,bottom-up,SiCl3,Cl3 Si1,AB3,Cl-Si,2,mvc-14464_sub_round2highcri2-static,1,P1,Cl|Si,1,P1,1,triclinic,spglib,P 1,2.9005000000000005,-2.408,-5.3085,False,False,-29.72448016,-3.71556002,-26.96834467,-3.37104308375,-3.71556002,-3.37104308375,0.0,0.0,0.06454377062499983,0.1949824795312498,False,5.932746472110282,9.210360929737444,24.253721647746534,99.3831440748751,86.98532788833255,64.61210579833231,1170.0735502181437,
0.0,2dm-128,2dm-4891,mp-973147,bottom-up,Ca5La,Ca5 La1,AB5,Ca-La,2,mp-973147_sub_round2highcri2-relax,1,P1,Ca|La,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-13.06295841,-2.177159735,-3.27867215,-0.5464453583333333,-2.177159735,-0.5464453583333333,0.8292056,0.8292056,0.28402022166666663,0.33233709166666614,False,3.7977540200940436,7.389780423687348,25.339928502237065,80.17479797518573,83.62786718952819,75.21211897805885,675.8146520291831,
1.1928999999999998,2dm-129,2dm-3502,mp-23273,bottom-up,SeBr,Br1 Se1,AB,Br-Se,2,mp-23273_sub_round2highcri2-static,2,P-1,Br|Se,2,P-1,-1,triclinic,spglib,-P 1,1.1928999999999998,-2.8076,-4.0005,False,False,-42.38885345,-2.649303340625,-37.70589556,-2.3566184725,-2.649303340625,-2.3566184725,0.0,0.0,0.08460805874999977,0.0055683221679689865,False,7.314460841819853,9.018442808527755,25.155052564584516,103.54537696202894,103.82100807590437,89.51327178092248,1564.5109260190363,
0.0,2dm-130,2dm-4912,mp-9996,bottom-up,CN2,C1 N2,AB2,C-N,2,mp-9996_sub_round2highcri2-static,26,Pmc2_1,C|N,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-95.40573959,-7.950478299166666,-93.80480115,-7.8170667625000005,-7.950478299166666,-7.8170667625000005,0.0547512,0.0547512,,0.425910486746667,False,2.310075,5.774289,25.607718,90.0,90.0,90.0,341.5823916547067,
4.314500000000001,2dm-131,2dm-3768,mp-27734,bottom-up,MoF3,F3 Mo1,AB3,F-Mo,2,mp-27734_sub_round2highcri2-relax,162,P-31m,F|Mo,162,P-31m,-3m,trigonal,spglib,-P 3 2,4.314500000000001,-2.0833,-6.3978,False,False,-45.2482876,-5.65603595,-35.70425597,-4.46303199625,-5.65603595,-4.46303199625,5.9999391,5.9999391,0.05958143666666693,0.10733762250000023,True,5.71159483,5.711594617494352,22.87158,90.0,90.0,120.00000802255072,646.1621744465752,
1.4948,2dm-132,2dm-3756,mp-21405,bottom-up,AlTe,Al1 Te1,AB,Al-Te,2,mp-21405_sub_round2highcri2-relax,12,C2/m,Al|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.4948,-1.0935,-2.5883,False,False,-15.14199653,-3.7854991325,-13.20771497,-3.3019287425,-3.7854991325,-3.3019287425,-0.0,-0.0,0.08509568249999999,0.03445971500000011,False,4.096266110773884,5.5256752797693665,23.42731476468835,76.42320101355456,79.46295505724322,68.31442483664573,476.25011780597595,
0.0,2dm-133,2dm-5485,mp-20311,bottom-up,RuS,Ru1 S1,AB,Ru-S,2,mp-20311_sub_round2highcri2-relax,129,P4/nmm,Ru|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-28.29613748,-7.07403437,-23.36026103,-5.8400652575,-7.07403437,-5.8400652575,-5e-07,-5e-07,0.10138585500000019,0.0404533112499994,False,3.89979354,3.89979354,22.77902,90.0,90.0,90.0,346.43221211051264,
0.0,2dm-134,2dm-4224,mp-604914,bottom-up,NbTe,Nb1 Te1,AB,Nb-Te,2,mp-604914_sub_round2highcri2-relax,129,P4/nmm,Nb|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-27.51088705,-6.8777217625,-22.67628173,-5.6690704325,-6.8777217625,-5.6690704325,0.0001923,0.0001923,0.09619260499999971,0.1608572103571424,False,3.94525117,3.94525117,23.448734,90.0,90.0,90.0,364.9797040297587,
0.0,2dm-135,2dm-4348,mp-568746,bottom-up,NiSb2,Ni1 Sb2,AB2,Ni-Sb,2,mp-568746_sub_round2highcri2-relax,11,P2_1/m,Ni|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-28.12799693,-4.687999488333333,-19.12220531,-3.187034218333333,-4.687999488333333,-3.187034218333333,-1.6e-06,-1.6e-06,0.17212338333333355,0.18849701666666618,False,3.879357473014319,5.25320245563402,24.52358528733448,105.01662721035036,90.03725212633795,90.03975630960895,482.7003635085422,
2.9608,2dm-136,2dm-3669,mp-20878,bottom-up,GeO,Ge1 O1,AB,Ge-O,2,mp-20878_sub_round2highcri2-relax,57,Pbcm,Ge|O,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,2.9608,-0.8471,-3.8079,False,False,-46.93281832,-5.86660229,-35.70753242,-4.4634415525,-5.86660229,-4.4634415525,0.0,0.0,0.06214696625000027,0.13186361874999974,False,4.44970765,5.11874848,22.719659,90.0,90.0,90.0,517.4841796771301,
0.8937999999999999,2dm-137,2dm-4755,mp-909,bottom-up,Bi2Te3,Bi2 Te3,A2B3,Bi-Te,2,mp-909_sub_round2highcri2-static,7,Pc,Bi|Te,7,Pc,m,monoclinic,spglib,P -2yc,0.8937999999999999,-1.6091,-2.5029,False,False,-35.37708975,-3.537708975,-24.93348001,-2.493348001,-3.537708975,-2.493348001,-0.0,-0.0,,0.137873017,False,4.415227271017654,14.683698917920172,23.079365,90.0,90.0,89.9357100481354,1496.277400997641,
3.9821000000000004,2dm-138,2dm-3966,mp-567471,bottom-up,CdF2,Cd1 F2,AB2,Cd-F,2,mp-567471_sub_round2highcri2-relax,115,P-4m2,Cd|F,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,3.9821000000000004,-3.8783,-7.8604,True,False,-42.16421654,-3.5136847116666665,-24.78696642,-2.065580535,-3.5136847116666665,-2.065580535,-0.0,-0.0,0.23151141583333334,0.24089958499999975,False,7.46699648,7.46699648,26.75385,90.0,90.0,90.0,1491.688635305156,
0.01429999999999998,2dm-139,2dm-3497,mp-22693,bottom-up,MoSe2,Mo1 Se2,AB2,Mo-Se,2,mp-22693_sub_round2highcri2-relax,11,P2_1/m,Mo|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.01429999999999998,-2.6135,-2.6278,False,False,-39.02673799,-6.504456331666667,-33.94207571,-5.657012618333333,-6.504456331666667,-5.657012618333333,0.0,0.0,,0.11268521666666675,False,3.2987152,5.972914865569913,24.194785842538806,89.31943536585433,90.0,90.0,476.6749072859882,
0.9213,2dm-140,2dm-3571,mp-19932,bottom-up,Ga4Te3,Ga4 Te3,A3B4,Ga-Te,2,mp-19932_sub_round2highcri2-relax,31,Pmn2_1,Ga|Te,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.9213,-1.2729,-2.1942,False,False,-46.00880049,-3.2863428921428572,-23.53451882,-1.6810370585714285,-3.2863428921428572,-1.6810370585714285,-0.0,-0.0,0.12773392107142856,0.10860575428571373,False,4.12300516,11.2335692,30.194773,90.0,90.0,90.0,1398.503031994514,
0.0,2dm-141,2dm-5517,mp-7655,bottom-up,MgPb2,Mg1 Pb2,AB2,Mg-Pb,2,mp-7655_sub_round2highcri2-relax,164,P-3m1,Mg|Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-8.71507598,-2.905025326666667,-2.43209871,-0.81069957,-2.905025326666667,-0.81069957,1.43e-05,1.43e-05,0.15563278000000003,0.13334402499999998,False,3.39634769,3.3963479266519716,24.664279,90.0,90.0,119.99999779245621,246.39017313242064,
0.0,2dm-142,2dm-4891,mp-973147,bottom-up,Ca5Y,Ca5 Y1,AB5,Ca-Y,2,mp-973147_sub_round2highcri2-relax,1,P1,Ca|Y,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-14.50998812,-2.418331353333333,-4.22311957,-0.7038532616666666,-2.418331353333333,-0.7038532616666666,1.1215008,1.1215008,0.28433062500000006,0.3434733545833333,False,3.7948957654374738,7.316349377804553,25.343486199797628,80.40976615009596,83.44378791045791,75.08355903364689,668.5626930175814,
0.0,2dm-143,2dm-3665,mp-1892,bottom-up,Mg2P,Mg2 P1,AB2,Mg-P,2,mp-1892_sub_round2highcri2-relax,164,P-3m1,Mg|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-8.6837037,-2.8945679,-5.13563613,-1.71187871,-2.8945679,-1.71187871,0.1022573,0.1022573,0.3386005799999998,0.5330007216666659,False,3.96236879,3.9623686724232337,23.013137,90.0,90.0,119.99998451272349,312.9077342680465,
2.248,2dm-144,2dm-4040,mp-570219,bottom-up,AlI3,Al1 I3,AB3,Al-I,2,mp-570219_sub_round2highcri2-relax,12,C2/m,Al|I,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.248,-1.214,-3.462,False,False,-21.51449374,-2.6893117175,-18.45158514,-2.3064481425,-2.6893117175,-2.3064481425,0.0,0.0,0.08533494500000005,0.05935504625000032,False,6.979494654361446,6.97962310688686,23.2227,84.96057885010273,79.88144763725475,60.000608795380295,964.4817386225893,
1.2766000000000002,2dm-145,2dm-4063,mp-9889,bottom-up,InTe,In1 Te1,AB,In-Te,2,mp-9889_sub_round2highcri2-relax,164,P-3m1,In|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2766000000000002,-0.8373,-2.1139,False,False,-13.08115056,-3.27028764,-7.49158409,-1.8728960225,-3.27028764,-1.8728960225,-0.0,-0.0,0.07452530750000008,0,False,4.37719235,4.377192355271716,24.623155,90.0,90.0,119.99999232729247,408.56920336044664,
0.2166999999999999,2dm-146,2dm-3256,mp-1168,bottom-up,ZrSe5,Se5 Zr1,AB5,Se-Zr,2,mp-1168_sub_round2highcri2-static,59,Pmmn,Se|Zr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.2166999999999999,-2.915,-3.1317,True,False,-60.33892253,-5.028243544166666,-54.2022415,-4.516853458333333,-5.028243544166666,-4.516853458333333,0.0,0.0,0.07695805749999973,0.004855946302083858,False,3.739531,12.505639,25.297553,90.0,90.0,90.0,1183.0457507924395,
0.0,2dm-147,2dm-3428,mp-23244,bottom-up,UBr3,Br3 U1,AB3,Br-U,2,mp-23244_sub_round2highcri2-static,59,Pmmn,Br|U,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-42.90920486,-5.3636506075,-37.66947794,-4.7086847425,-5.3636506075,-4.7086847425,6.0009074,6.0009074,0.09085922499999999,0,False,3.936488,9.163346,24.951193,90.0,90.0,90.0,900.0245023248293,
1.7480000000000002,2dm-6371,2dm-3013,mp-1057015,bottom-up,SiTe,Si1 Te1,AB,Si-Te,2,mp-1057015_sub_round2highcri2-relax,156,P3m1,Si|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.7480000000000002,-1.7003,-3.4483,False,False,-7.98637445,-3.993187225,-7.30866554,-3.65433277,-3.993187225,-3.65433277,0.0,0.0,,0.29070358500000015,False,3.84645284,3.8464014772467885,21.52928800032343,89.99319834545676,90.0,120.00043312953977,275.85027699635884,
0.8651999999999997,2dm-149,2dm-3562,mp-28319,bottom-up,PdF2,F2 Pd1,AB2,F-Pd,2,mp-28319_sub_round2highcri2-static,14,P2_1/c,F|Pd,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.8651999999999997,-4.8876,-5.7528,True,False,-48.62900742,-4.052417285,-32.90914196,-2.7424284966666668,-4.052417285,-2.7424284966666668,0.0,0.0,0.08646467666666613,0.03684153611111096,False,5.720400744008937,5.81518,25.99112988048796,90.0,103.34382399838452,90.0,841.2571917497022,
1.8484999999999998,2dm-150,2dm-3338,mp-1379,bottom-up,PbSe,Pb1 Se1,AB,Pb-Se,2,mp-1379_sub_round2highcri2-static,59,Pmmn,Pb|Se,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.8484999999999998,-1.2598,-3.1083,False,False,-16.06685629,-4.0167140725,-11.14148785,-2.7853719625,-4.0167140725,-2.7853719625,0.0,0.0,0.14995337499999994,0.1487439574999998,False,4.047187,6.25311,22.225044,90.0,90.0,90.0,562.4604233026354,
0.9797999999999996,2dm-151,2dm-3697,mp-23174,bottom-up,TcBr3,Br3 Tc1,AB3,Br-Tc,2,mp-23174_sub_round2highcri2-relax,164,P-3m1,Br|Tc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9797999999999996,-3.5809,-4.5607,True,False,-102.34938631,-4.264557762916667,-84.24502633,-3.510209430416667,-4.264557762916667,-3.510209430416667,0.0,0.0,0.06675082291666623,0,False,10.62116592,10.621164323737952,26.856058,90.0,90.0,120.00000185706475,2623.7183398575357,
2.8985999999999996,2dm-153,2dm-5715,mp-571442,bottom-up,ScBr3,Br3 Sc1,AB3,Br-Sc,2,mp-571442_sub_round2highcri2-relax,162,P-31m,Br|Sc,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.8985999999999996,-2.4384,-5.337,False,False,-36.3828844,-4.54786055,-30.51492731,-3.81436591375,-4.54786055,-3.81436591375,0.0,0.0,0.07873595625000007,0,False,6.677684,6.677684015203176,23.545538,90.0,90.0,119.99999992468692,909.2660556139404,
0.3194999999999999,2dm-154,2dm-3906,mp-569756,bottom-up,ZrI3,I3 Zr1,AB3,I-Zr,2,mp-569756_sub_round2highcri2-relax,12,C2/m,I|Zr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.3194999999999999,-1.7455,-2.065,False,False,-33.46388175,-4.18298521875,-27.96558411,-3.49569801375,-4.18298521875,-3.49569801375,-0.0,-0.0,,0.0616268587500004,False,6.9861384293421,6.986137287508135,22.903850542587687,90.56931475357997,90.56931456200923,118.50741067869448,982.1295164822989,
0.05359999999999987,2dm-155,2dm-4540,mp-567519,bottom-up,NpF3,F3 Np1,AB3,F-Np,2,mp-567519_sub_round2highcri2-relax,59,Pmmn,F|Np,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.05359999999999987,-2.2562,-2.3098,False,False,-63.84441528,-7.98055191,-54.58392808,-6.82299101,-7.98055191,-6.82299101,8.0078337,8.0078337,0.18941824000000018,0.07005618375000022,False,3.63630063,7.2715672,24.494445,90.0,90.0,90.0,647.6724244535708,
1.4206000000000003,2dm-156,2dm-3464,mp-22883,bottom-up,CBr2,Br2 C1,AB2,Br-C,2,mp-22883_sub_round2highcri2-relax,164,P-3m1,Br|C,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.4206000000000003,-2.7488,-4.1694,False,False,-8.18727496,-2.729091653333333,-7.76869678,-2.5895655933333335,-2.729091653333333,-2.5895655933333335,0.0,0.0,0.07325686333333348,1.4316588608333336,False,3.50039837,3.500398698895898,23.73272,90.0,90.0,120.00000643662193,251.83327052240406,
1.6399000000000004,2dm-157,2dm-4089,mvc-9477,bottom-up,NO2,N1 O2,AB2,N-O,2,mvc-9477_sub_round2highcri2-relax,1,P1,N|O,1,P1,1,triclinic,spglib,P 1,1.6399000000000004,-3.4358,-5.0757,False,False,,,-67.59422352,-5.63285196,,-5.63285196,0.0021687,0.0021687,,,False,4.417596950804321,4.466773821399644,22.410878274758932,97.55497141664293,86.10187147536159,93.14973150061103,436.89405478387584,
2.2056,2dm-6372,2dm-3013,mp-1057015,bottom-up,SnSe,Se1 Sn1,AB,Se-Sn,2,mp-1057015_sub_round2highcri2-static,156,P3m1,Se|Sn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.2056,-1.6494,-3.855,False,False,-8.15663366,-4.07831683,-5.56172336,-2.78086168,-4.07831683,-2.78086168,-0.0,-0.0,,0.1040193924999997,False,3.900899,3.9007700435738326,21.52928700055796,89.99522158189215,90.0,120.00108511591314,283.7073471068721,
0.0,2dm-159,2dm-5120,mp-30428,bottom-up,CaAu,Au1 Ca1,AB,Au-Ca,2,mp-30428_sub_round2highcri2-relax,191,P6/mmm,Au|Ca,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-12.13223443,-3.0330586075,-5.32094031,-1.3302350775,-3.0330586075,-1.3302350775,0.0006076,0.0006076,0.21897611000000006,0.41574663749999985,False,4.69285443,4.692854464852681,24.159589,90.0,90.0,119.9999998248145,460.7807668411187,
1.0465,2dm-160,2dm-4588,mp-9548,bottom-up,SnSb,Sb1 Sn1,AB,Sb-Sn,2,mp-9548_sub_round2highcri2-relax,2,P-1,Sb|Sn,2,P-1,-1,triclinic,spglib,-P 1,1.0465,-0.7498,-1.7963,True,False,-48.35034486,-4.029195405,-30.94850929,-2.5790424408333332,-4.029195405,-2.5790424408333332,0.0,0.0,0.13386036999999984,0.039383954999999915,False,4.360815525851506,12.862116982893141,25.223925194227014,78.69025133291125,82.29761797719001,80.33861265068279,1360.1402552161373,
2.4448,2dm-161,2dm-4040,mp-570219,bottom-up,TlCl3,Cl3 Tl1,AB3,Cl-Tl,2,mp-570219_sub_round2highcri2-relax,12,C2/m,Cl|Tl,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.4448,-3.5956,-6.0404,True,False,-21.07535571,-2.63441946375,-14.77723283,-1.84715410375,-2.63441946375,-1.84715410375,-0.0,-0.0,0.07152596999999994,0,False,6.622085609555162,6.617650465808026,23.222794649888964,84.80217459946155,79.56799612172699,59.977829263013,866.5786636039256,
0.6193000000000001,2dm-162,2dm-2995,mp-1201,bottom-up,P2S3,P2 S3,A2B3,P-S,2,mp-1201_sub_round2highcri2-relax,164,P-3m1,P|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6193000000000001,-0.9529,-1.5722,False,False,-22.65889095,-4.53177819,-22.72213558,-4.544427116,-4.53177819,-4.544427116,-0.0,-0.0,0.05214155600000048,0.28358922778124995,False,3.47889078,3.4788917628339275,27.395711,90.0,90.0,120.00000967192622,287.1407806252061,
0.0,2dm-163,2dm-5517,mp-7655,bottom-up,BePb2,Be1 Pb2,AB2,Be-Pb,2,mp-7655_sub_round2highcri2-relax,164,P-3m1,Be|Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.4612738,-3.1537579333333334,-4.42007761,-1.4733592033333334,-3.1537579333333334,-1.4733592033333334,-2e-07,-2e-07,0.23395421999999977,0.5704857050000003,False,3.42890333,3.428903829014409,24.664279,90.0,90.0,119.99999508937506,251.13637636796344,
0.0,2dm-164,2dm-4780,mp-9481,bottom-up,MnSe2,Mn1 Se2,AB2,Mn-Se,2,mp-9481_sub_round2highcri2-relax,11,P2_1/m,Mn|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-69.52511544,-5.793759619999999,-56.97262682,-4.7477189016666665,-5.793759619999999,-4.7477189016666665,3.9994102,3.9994102,0.08022595666666632,0,False,6.610722464330284,6.536420214569558,23.45654367711634,92.48918183090632,90.42666761259618,120.36570405329508,873.189601788897,
3.6055,2dm-165,2dm-3966,mp-567471,bottom-up,ZnBr2,Br2 Zn1,AB2,Br-Zn,2,mp-567471_sub_round2highcri2-relax,115,P-4m2,Br|Zn,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,3.6055,-2.1498,-5.7553,True,False,-29.06217207,-2.4218476724999998,-16.0838865,-1.340323875,-2.4218476724999998,-1.340323875,-0.0,-0.0,,8.752458333383117e-05,False,7.75880707,7.75880707,26.75385,90.0,90.0,90.0,1610.5573477341684,
0.0,2dm-166,2dm-3549,mp-28117,bottom-up,NbF3,F3 Nb1,AB3,F-Nb,2,mp-28117_sub_round2highcri2-relax,162,P-31m,F|Nb,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-51.70835523,-6.46354440375,-42.74566066,-5.3432075825,-6.46354440375,-5.3432075825,1.9953476,1.9953476,0.053048627499999945,0.2558525605416664,False,4.95491013,4.95490977431927,22.719179,90.0,90.0,119.99999486630392,483.0530404030702,
1.3255999999999997,2dm-167,2dm-3709,mp-1880,bottom-up,Br3N,Br3 N1,AB3,Br-N,2,mp-1880_sub_round2highcri2-relax,31,Pmn2_1,Br|N,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.3255999999999997,-3.6452,-4.9708,False,False,-21.22521982,-2.6531524775,-18.54822879,-2.31852859875,-2.6531524775,-2.31852859875,-0.0,-0.0,0.02763907624999984,0.5567266544050002,False,4.054366,11.08372762,23.123083,90.0,90.0,90.0,1039.0932744498257,
0.9417999999999997,2dm-168,2dm-3775,mp-557835,bottom-up,InCl,Cl1 In1,AB,Cl-In,2,mp-557835_sub_round2highcri2-static,99,P4mm,Cl|In,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.9417999999999997,-4.0189,-4.9607,False,False,,,-2.49767643,-1.248838215,,-1.248838215,0.0,0.0,0.6572222375000001,,False,3.953795,3.953795,22.485034,90.0,90.0,90.0,351.49717937685875,
0.4485000000000001,2dm-170,2dm-4502,mvc-13531,bottom-up,WCl4,Cl4 W1,AB4,Cl-W,2,mvc-13531_sub_round2highcri2-static,1,P1,Cl|W,1,P1,1,triclinic,spglib,P 1,0.4485000000000001,-2.9193,-3.3678,False,False,-46.32368677,-4.6323686770000005,-40.36109994,-4.036109994,-4.6323686770000005,-4.036109994,4.0010308,4.0010308,0.06398264200000003,0.2636954419999995,False,5.9313736378672015,6.229631194231967,22.738269950096335,91.42814426186486,93.22737264837481,90.00175684872086,838.591230596088,
0.21809999999999996,2dm-171,2dm-3571,mp-19932,bottom-up,B4Te3,B4 Te3,A3B4,B-Te,2,mp-19932_sub_round2highcri2-static,31,Pmn2_1,B|Te,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.21809999999999996,-1.2642,-1.4823,False,False,-62.205855,-4.443275357142857,-59.63209008,-4.259435005714286,-4.443275357142857,-4.259435005714286,-0.0,-0.0,,0.7197748947619047,False,3.597739,9.253022,30.194773,90.0,90.0,90.0,1005.1827285301126,
0.0,2dm-172,2dm-5639,mp-583234,bottom-up,Sb4Br,Br1 Sb4,AB4,Br-Sb,2,mp-583234_sub_round2highcri2-static,10,P2/m,Br|Sb,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-74.82918217,-3.7414591085,-64.83165534,-3.2415827669999997,-3.7414591085,-3.2415827669999997,-1.3e-06,-1.3e-06,0.09110029350000026,0.0498988580000006,False,4.231686,12.749393659252192,33.71878692858272,90.97539620997728,90.0,90.0,1818.913191224595,
0.0,2dm-173,2dm-3380,mp-12693,bottom-up,Sr2Ir,Ir1 Sr2,AB2,Ir-Sr,2,mp-12693_sub_round2highcri2-static,123,P4/mmm,Ir|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-11.91082486,-3.9702749533333335,-7.5702595,-2.523419833333333,-3.9702749533333335,-2.523419833333333,0.2973084,0.2973084,0.19691859333333372,0.2383516808333339,False,3.683668,3.683668,24.618934,90.0,90.0,90.0,334.06440758960497,
0.0,2dm-174,2dm-3161,mp-1007758,bottom-up,TiHg,Hg1 Ti1,AB,Hg-Ti,2,mp-1007758_sub_round2highcri2-static,129,P4/nmm,Hg|Ti,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-15.74899064,-3.93724766,-8.22784965,-2.0569624125,-3.93724766,-2.0569624125,2.5e-06,2.5e-06,0.22885973250000013,0.22975030249999984,False,2.971572,2.971572,26.60755,90.0,90.0,90.0,234.95105633463584,
0.35970000000000013,2dm-175,2dm-3906,mp-569756,bottom-up,HfBr3,Br3 Hf1,AB3,Br-Hf,2,mp-569756_sub_round2highcri2-static,12,C2/m,Br|Hf,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.35970000000000013,-2.0196,-2.3793,False,False,-40.03040598,-5.0038007475,-35.03384166,-4.3792302075,-5.0038007475,-4.3792302075,0.0,0.0,,0,False,6.412042773099615,6.4120439677290895,22.904985614336933,90.99457677451669,90.99457816801271,118.20429217840059,829.4356498329569,
0.0,2dm-176,2dm-4023,mp-570325,bottom-up,AgS,Ag1 S1,AB,Ag-S,2,mp-570325_sub_round2highcri2-relax,2,P-1,Ag|S,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-27.01726091,-3.37715761375,-18.05682158,-2.2571026975,-3.37715761375,-2.2571026975,-1.5e-06,-1.5e-06,0.06863556624999978,0,False,3.6416885203426785,6.133583171067713,25.306189232554846,80.19423986807578,83.34838387437658,72.69391148245094,530.5032025689017,
0.17520000000000002,2dm-177,2dm-3583,mp-2809,bottom-up,Te3P2,P2 Te3,A2B3,P-Te,2,mp-2809_sub_round2highcri2-relax,11,P2_1/m,P|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.17520000000000002,-1.2889,-1.4641,False,False,-38.92254812,-3.892254812,-36.22481329,-3.622481329,-3.892254812,-3.622481329,-0.0,-0.0,0.047133477500000076,0.1552668387619045,False,3.90757677,10.020344206766021,24.858649451587457,84.22272526882954,90.0,90.0,968.4030790848981,
0.3649,2dm-178,2dm-3571,mp-19932,bottom-up,Tl4Te3,Te3 Tl4,A3B4,Te-Tl,2,mp-19932_sub_round2highcri2-static,31,Pmn2_1,Te|Tl,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.3649,-1.533,-1.8979,False,False,-38.99889614,-2.7856354385714286,-18.95977547,-1.3542696764285715,-2.7856354385714286,-1.3542696764285715,0.0,0.0,0.22198878857142845,0.17702278185064957,False,4.49995,12.807746,30.194773,90.0,90.0,90.0,1740.2520876533056,
0.0,2dm-179,2dm-3607,mp-28116,bottom-up,ZrBr2,Br2 Zr1,AB2,Br-Zr,2,mp-28116_sub_round2highcri2-relax,164,P-3m1,Br|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.40930659,-5.13643553,-13.11404141,-4.3713471366666665,-5.13643553,-4.3713471366666665,4e-07,4e-07,0.07901614333333384,0.07204802166666724,False,3.49379841,3.493798089290407,22.995423,90.0,90.0,119.99999347370918,243.09034439135843,
3.5486000000000004,2dm-180,2dm-3611,mp-22853,bottom-up,CrF3,Cr1 F3,AB3,Cr-F,2,mp-22853_sub_round2highcri2-relax,162,P-31m,Cr|F,162,P-31m,-3m,trigonal,spglib,-P 3 2,3.5486000000000004,-4.1285,-7.6771,False,False,-47.51483766,-5.9393547075,-37.32403028,-4.665503785,-5.9393547075,-4.665503785,5.9999437,5.9999437,0.048136358749999886,0.06985935875000138,True,5.198894944641458,5.19886494777089,22.771702770553095,89.89355264477972,89.87450615776916,59.989750432378315,532.966168389085,
0.0,2dm-181,2dm-3922,mp-27411,bottom-up,BAs5,As5 B1,AB5,As-B,2,mp-27411_sub_round2highcri2-relax,26,Pmc2_1,As|B,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,False,-104.28446248,-4.345185936666667,-98.77126194,-4.1154692475,-4.345185936666667,-4.1154692475,-0.0,-0.0,0.41417621624999956,0.6827307149999999,False,6.97389295,11.84641685,26.806861,90.0,90.0,90.0,2214.666057066063,
0.028000000000000025,2dm-182,2dm-3738,mp-27652,bottom-up,ThCl2,Cl2 Th1,AB2,Cl-Th,2,mp-27652_sub_round2highcri2-relax,187,P-6m2,Cl|Th,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.028000000000000025,-1.4921,-1.5201,False,False,-16.26271288,-5.420904293333333,-14.05594226,-4.685314086666667,-5.420904293333333,-4.685314086666667,-0.0,-0.0,,0.08356145916666691,False,3.73761329,3.7376148848504687,24.529133,90.0,90.0,120.00000367427803,296.75751768033314,
0.057599999999999874,2dm-183,2dm-4487,mp-570997,bottom-up,FeI3,Fe1 I3,AB3,Fe-I,2,mp-570997_sub_round2highcri2-relax,162,P-31m,Fe|I,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.057599999999999874,-2.4918,-2.5494,False,False,-26.51529774,-3.3144122175,-18.73527221,-2.34190902625,-3.3144122175,-2.34190902625,-2.0038147,-2.0038147,,0.015126017500000088,False,6.690531784788962,6.689210760588893,22.68157479794993,90.00239987958508,89.99520110293957,120.0065330425161,879.0442933020557,
0.7101000000000002,2dm-184,2dm-4453,mp-541837,bottom-up,Sb2S3,S3 Sb2,A2B3,S-Sb,2,mp-541837_sub_round2highcri2-relax,164,P-3m1,S|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.7101000000000002,-1.3691,-2.0792,False,False,-21.67118654,-4.3342373080000005,-20.62119264,-4.124238528,-4.3342373080000005,-4.124238528,-0.0,-0.0,0.06109788599999977,0.04714449600000048,False,3.92045369,3.9204533844773315,27.040305,90.0,90.0,120.00000249354102,359.92733365403893,
0.0,2dm-185,2dm-3745,mp-28233,bottom-up,ReBr2,Br2 Re1,AB2,Br-Re,2,mp-28233_sub_round2highcri2-static,164,P-3m1,Br|Re,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-14.16407692,-4.721358973333333,-11.60796294,-3.86932098,-4.721358973333333,-3.86932098,0.9989148,0.9989148,0.08134269333333322,0.5125605783333338,False,3.714049,3.7140480702564957,22.766075,90.0,90.0,119.99999937424985,271.96558195628313,
3.3797000000000006,2dm-186,2dm-5027,mp-632403,bottom-up,ZnBr2,Br2 Zn1,AB2,Br-Zn,2,mp-632403_sub_round2highcri2-static,115,P-4m2,Br|Zn,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,3.3797000000000006,-1.8576,-5.2373,False,False,-7.23359195,-2.4111973166666667,-4.06979718,-1.35659906,-2.4111973166666667,-1.35659906,-0.0,-0.0,0.08118458666666672,0.0107378804166669,False,3.847565012621099,3.843485775918782,22.755683526810618,90.08243946611655,90.00719785529014,89.79245057503141,336.5098865303857,
0.0,2dm-187,2dm-4629,mp-568971,bottom-up,Cu2Te,Cu2 Te1,AB2,Cu-Te,2,mp-568971_sub_round2highcri2-static,51,Pmma,Cu|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-22.03820777,-3.6730346283333333,-7.38774653,-1.2312910883333334,-3.6730346283333333,-1.2312910883333334,-2.15e-05,-2.15e-05,0.1477187316666666,0.1490625200000002,False,4.296816103697248,4.978841,23.357036034364143,90.0,90.0094797392496,90.0,499.6808999549943,
0.0,2dm-188,2dm-5830,mp-569581,bottom-up,NiP2,Ni1 P2,AB2,Ni-P,2,mp-569581_sub_round2highcri2-static,164,P-3m1,Ni|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,False,-49.4359483,-5.492883144444445,-39.35615536,-4.372906151111112,-5.492883144444445,-4.372906151111112,0.0,0.0,,0.4112833022222224,False,6.235724000000321,6.235724657930383,22.860006,90.0,90.0,119.99999935263526,769.805109905213,
0.0,2dm-189,2dm-3067,mp-12351,bottom-up,PrSe3,Pr1 Se3,AB3,Pr-Se,2,mp-12351_sub_round2highcri2-static,129,P4/nmm,Pr|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-40.07288171,-5.00911021375,-36.36348376,-4.54543547,-5.00911021375,-4.54543547,-2.5e-06,-2.5e-06,0.04726135499999984,0.028808739726562393,False,4.030727,4.033309,29.512958,90.0,90.0,90.0,479.79710120274746,
2.214,2dm-190,2dm-3582,mp-27979,bottom-up,ScBr3,Br3 Sc1,AB3,Br-Sc,2,mp-27979_sub_round2highcri2-relax,59,Pmmn,Br|Sc,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.214,-2.9552,-5.1692,False,False,-35.71400023,-4.46425002875,-29.87460708,-3.734325885,-4.46425002875,-3.734325885,0.0,0.0,0.07810559999999978,0,False,3.5238965,10.40976373,24.85506,90.0,90.0,90.0,911.756425478921,
0.02090000000000014,2dm-191,2dm-5630,mp-7459,bottom-up,WSe2,Se2 W1,AB2,Se-W,2,mp-7459_sub_round2highcri2-static,11,P2_1/m,Se|W,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.02090000000000014,-2.5667,-2.5876,False,False,-42.66207953,-7.110346588333333,-37.9255947,-6.32093245,-7.110346588333333,-6.32093245,0.0,0.0,0.07524337583333285,0.09541500000000092,False,3.316624,5.951238264846233,24.145443265176333,91.17206791325307,90.0,90.0,476.48352035312195,
0.5447,2dm-192,2dm-3786,mp-27678,bottom-up,La2F3,F3 La2,A2B3,F-La,2,mp-27678_sub_round2highcri2-relax,12,C2/m,F|La,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.5447,0.0882,-0.4565,False,False,-61.98737433,-6.198737433,-52.0359153,-5.20359153,-6.198737433,-5.20359153,0.0,0.0,,0.24118905733333307,False,3.88356072,9.134741425563464,25.526030590320772,112.96793569697148,90.00000006988974,102.27305363130436,811.2307116910495,
0.044399999999999995,2dm-193,2dm-5503,mp-7542,bottom-up,As3C,As3 C1,AB3,As-C,2,mp-7542_sub_round2highcri2-relax,164,P-3m1,As|C,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.044399999999999995,-2.4986,-2.543,False,False,-41.29832829,-5.16229103625,-39.38454506,-4.9230681325,-5.16229103625,-4.9230681325,0.0,0.0,0.15181190000000022,0.6373173756249999,False,6.77827575,6.778277098298509,21.405434,90.0,90.0,120.00000322927333,851.7128641132116,
0.0,2dm-194,2dm-5007,mp-580226,bottom-up,AgTe,Ag1 Te1,AB,Ag-Te,2,mp-580226_sub_round2highcri2-relax,129,P4/nmm,Ag|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-11.53214711,-2.8830367775,-6.13309803,-1.5332745075,-2.8830367775,-1.5332745075,-1.49e-05,-1.49e-05,0.16282716249999996,0.15192551187500003,False,4.02620012,4.02620012,23.081241,90.0,90.0,90.0,374.1535503037986,
1.5265,2dm-195,2dm-4682,mp-569766,bottom-up,SeCl,Cl1 Se1,AB,Cl-Se,2,mp-569766_sub_round2highcri2-static,12,C2/m,Cl|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.5265,-2.9285,-4.455,True,False,-22.76908674,-2.8461358425,-20.40707005,-2.55088375625,-2.8461358425,-2.55088375625,-0.0,-0.0,0.07255004999999981,0.03546120458984392,False,3.634485078596554,8.42041990320566,25.863733363904544,90.98637735148215,90.01154475369266,102.47313239569768,772.7279213020421,
1.7702,2dm-196,2dm-4627,mp-720,bottom-up,AlI,Al1 I1,AB,Al-I,2,mp-720_sub_round2highcri2-relax,57,Pbcm,Al|I,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,1.7702,-0.7632,-2.5334,False,False,-20.52146905,-2.56518363125,-17.78441515,-2.22305189375,-2.56518363125,-2.22305189375,0.0,0.0,,0.5166286045833335,False,6.66504549,6.65491217,23.094001,90.0,90.0,90.0,1024.3411657708289,
0.08289999999999997,2dm-197,2dm-4487,mp-570997,bottom-up,OsI3,I3 Os1,AB3,I-Os,2,mp-570997_sub_round2highcri2-relax,162,P-31m,I|Os,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.08289999999999997,-2.3702,-2.4531,False,False,-30.30208279,-3.78776034875,-23.81620615,-2.97702576875,-3.78776034875,-2.97702576875,2.0056659,2.0056659,0.0987065070833335,0.15647976500000027,False,6.88447134252997,6.884549630311842,22.68160499081027,90.00824648230528,89.98349848130403,119.9996336216254,931.0052528745199,
0.0,2dm-198,2dm-3377,mp-10264,bottom-up,PdS,Pd1 S1,AB,Pd-S,2,mp-10264_sub_round2highcri2-relax,164,P-3m1,Pd|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-19.01118344,-4.75279586,-14.81043933,-3.7026098325,-4.75279586,-3.7026098325,-1.1e-05,-1.1e-05,0.04083173250000005,0.25561108437500035,False,3.78666204,3.78666126849145,23.678874,90.0,90.0,119.99999800393125,294.0388330851971,
0.0,2dm-199,2dm-3203,mp-1170,bottom-up,GeSe2,Ge1 Se2,AB2,Ge-Se,2,mp-1170_sub_round2highcri2-relax,164,P-3m1,Ge|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-11.96743475,-3.989144916666667,-8.97087959,-2.9902931966666664,-3.989144916666667,-2.9902931966666664,-0.0,-0.0,0.08375400333333394,0.14660687145833284,False,3.635567,3.6355677876628842,23.314712,90.0,90.0,120.00000193203806,266.87327044983965,
0.16159999999999997,2dm-200,2dm-5235,mvc-14464,bottom-up,CI3,C1 I3,AB3,C-I,2,mvc-14464_sub_round2highcri2-relax,1,P1,C|I,1,P1,1,triclinic,spglib,P 1,0.16159999999999997,-2.8792,-3.0408,True,False,-20.44851246,-2.5560640575,-18.30120376,-2.28765047,-2.5560640575,-2.28765047,-2.88e-05,-2.88e-05,,0.889285868125,False,4.0735960510795115,10.056483013661074,23.969476051357706,86.83287125639184,88.44689593377393,92.5029273922233,979.0707259592053,
0.0,2dm-201,2dm-3417,mp-2089,bottom-up,TiSe3,Se3 Ti1,AB3,Se-Ti,2,mp-2089_sub_round2highcri2-relax,11,P2_1/m,Se|Ti,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,False,-43.27144671,-5.40893083875,-38.07919443,-4.75989930375,-5.40893083875,-4.75989930375,-1.1e-06,-1.1e-06,0.058200533750000005,0.01791186910156295,False,3.56286804,5.375593418859012,26.873593981285687,97.32409638988723,90.0,90.0,510.4978562009057,
2.2805999999999997,2dm-202,2dm-4627,mp-720,bottom-up,AlBr,Al1 Br1,AB,Al-Br,2,mp-720_sub_round2highcri2-relax,57,Pbcm,Al|Br,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,2.2805999999999997,-1.1234,-3.404,False,False,-22.66646853,-2.83330856625,-20.24022583,-2.53002822875,-2.83330856625,-2.53002822875,-0.0,-0.0,0.08590616999999989,0.6031308716666666,False,6.21276735,6.35488409,23.094001,90.0,90.0,90.0,911.7838695317192,
0.0,2dm-203,2dm-3587,mp-1662,bottom-up,AgSe2,Ag1 Se2,AB2,Ag-Se,2,mp-1662_sub_round2highcri2-relax,164,P-3m1,Ag|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-8.74899619,-2.9163320633333334,-6.02433806,-2.0081126866666668,-2.9163320633333334,-2.0081126866666668,2.27e-05,2.27e-05,0.38050566333333347,0.388596303203125,False,3.75239474,3.743819307992683,23.009689215180188,91.600467371079,90.0,120.07579999046399,279.58008901360313,
0.0,2dm-204,2dm-3401,mp-1009641,bottom-up,RhSe2,Rh1 Se2,AB2,Rh-Se,2,mp-1009641_sub_round2highcri2-relax,164,P-3m1,Rh|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.15582649,-5.051942163333334,-12.24271206,-4.08090402,-5.051942163333334,-4.08090402,5.2e-06,5.2e-06,0.19571484333333355,0.12533514499999932,False,3.56276643,3.5627674035049464,22.656793,90.0,90.0,120.00000962369364,249.05992223059124,
0.0,2dm-205,2dm-3290,mp-1416,bottom-up,VCl4,Cl4 V1,AB4,Cl-V,2,mp-1416_sub_round2highcri2-static,123,P4/mmm,Cl|V,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-21.09470613,-4.218941226,-17.35122853,-3.470245706,-4.218941226,-3.470245706,0.9994316,0.9994316,0.10806970200000032,0.21502487149999983,False,4.775605,4.775605,23.812503,90.0,90.0,90.0,543.0775426195545,
0.0,2dm-206,2dm-3403,mp-1443,bottom-up,C3I8,C3 I8,A3B8,C-I,2,mp-1443_sub_round2highcri2-relax,1,P1,C|I,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-57.37335035,-2.6078795613636365,-52.55994202,-2.389088273636364,-2.6078795613636365,-2.389088273636364,0.5517091,0.5517091,,1.0125876993181815,False,6.418291955905863,7.238170405241893,34.488898060853366,88.45409289129238,83.655897186644,91.66175198186426,1591.0237887095727,
0.0,2dm-207,2dm-3640,mp-23194,bottom-up,ScCl2,Cl2 Sc1,AB2,Cl-Sc,2,mp-23194_sub_round2highcri2-relax,123,P4/mmm,Cl|Sc,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-15.2342911,-5.078097033333333,-12.70503769,-4.235012563333333,-5.078097033333333,-4.235012563333333,-1e-06,-1e-06,0.07336448333333312,0.17043896333333386,False,3.20207092,3.20207092,23.801584,90.0,90.0,90.0,244.0437857666415,
0.0,2dm-208,2dm-3189,mp-1334,bottom-up,Sc2Si,Sc2 Si1,AB2,Sc-Si,2,mp-1334_sub_round2highcri2-relax,164,P-3m1,Sc|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.57796356,-5.859321186666667,-13.0816755,-4.3605585,-5.859321186666667,-4.3605585,0.3975157,0.3975157,0.7560075066666672,0.8529504622222221,False,3.73996331,3.739963769085836,22.695846,90.0,90.0,120.00000469590098,274.9234111009039,
1.0398,2dm-209,2dm-5781,mp-556516,bottom-up,B2Te,B2 Te1,AB2,B-Te,2,mp-556516_sub_round2highcri2-static,143,P3,B|Te,143,P3,3,trigonal,spglib,P 3,1.0398,-2.104,-3.1438,False,False,-131.35368467,-4.864951284074074,-126.86408497,-4.698669813703703,-4.864951284074074,-4.698669813703703,-0.0,-0.0,,0.6348714881481481,False,10.727299,10.727298362028064,23.381968,90.0,90.0,119.9999988836153,2330.195955729673,
0.6817,2dm-210,2dm-5745,mp-22856,bottom-up,Sb2Te3,Sb2 Te3,A2B3,Sb-Te,2,mp-22856_sub_round2highcri2-relax,11,P2_1/m,Sb|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.6817,-1.1412,-1.8229,False,False,-36.27550877,-3.627550877,-31.19064161,-3.119064161,-3.627550877,-3.119064161,-0.0,-0.0,0.09919344650000017,1.053688331,False,4.29670504,10.673716005085145,24.943830198836444,86.85117317626398,90.0,90.0,1142.2420460891449,
1.4115,2dm-211,2dm-4063,mp-9889,bottom-up,InSe,In1 Se1,AB,In-Se,2,mp-9889_sub_round2highcri2-relax,164,P-3m1,In|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.4115,-1.4843,-2.8958,False,False,-14.51012688,-3.62753172,-9.31100287,-2.3277507175,-3.62753172,-2.3277507175,-0.0,-0.0,0.06628363250000024,0.006035695000000008,False,4.06953591,4.069535302712762,24.623155,90.0,90.0,119.99999672649831,353.15393549821334,
0.0,2dm-212,2dm-3053,mp-11693,bottom-up,PdSe,Pd1 Se1,AB,Pd-Se,2,mp-11693_sub_round2highcri2-relax,156,P3m1,Pd|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,,,-5.83143489,-2.915717445,,-2.915717445,-4.2e-06,-4.2e-06,0.5600329300000002,,False,3.74895294,3.748953482450303,20.29848,90.0,90.0,119.99999521356793,247.06669812854986,
1.0747,2dm-213,2dm-3611,mp-22853,bottom-up,CrI3,Cr1 I3,AB3,Cr-I,2,mp-22853_sub_round2highcri2-static,162,P-31m,Cr|I,162,P-31m,-3m,trigonal,spglib,-P 3 2,1.0747,-2.0551,-3.1298,False,False,-31.80883843,-3.97610480375,-24.7547413,-3.0943426625,-3.97610480375,-3.0943426625,6.0012323,6.0012323,0.08924405374999989,0,False,6.891782155821598,6.891281462080184,22.77171811960472,89.90289362337187,89.87382549695323,59.991714719293036,936.5275141380348,
0.0,2dm-214,2dm-3902,mp-27978,bottom-up,PuCl3,Cl3 Pu1,AB3,Cl-Pu,2,mp-27978_sub_round2highcri2-relax,59,Pmmn,Cl|Pu,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-54.83523867,-6.85440483375,-48.43840428,-6.054800535,-6.85440483375,-6.054800535,9.9999739,9.9999739,0.087643935,0.0044244137499998,False,3.88197985,8.56668953,24.890906,90.0,90.0,90.0,827.7649043204358,
0.0,2dm-215,2dm-4344,mp-7188,bottom-up,B2Ru,B2 Ru1,AB2,B-Ru,2,mp-7188_sub_round2highcri2-static,123,P4/mmm,B|Ru,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-19.60898241,-6.53632747,-17.11551148,-5.705170493333333,-6.53632747,-5.705170493333333,0.0170162,0.0170162,0.9213269366666674,1.2922989483333334,False,2.770729,2.770729,22.696945,90.0,90.0,90.0,174.24306659648087,
1.2966999999999997,2dm-216,2dm-4243,mp-571122,bottom-up,RuCl2,Cl2 Ru1,AB2,Cl-Ru,2,mp-571122_sub_round2highcri2-relax,164,P-3m1,Cl|Ru,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2966999999999997,-1.84,-3.1367,True,False,-13.74775309,-4.582584363333333,-10.94990306,-3.649967686666667,-4.582584363333333,-3.649967686666667,-0.0,-0.0,0.08244580999999984,0.21731047611111176,False,3.590134,3.5901324200747804,23.240079,90.0,90.0,119.99999612940138,259.4115896095179,
1.8942,2dm-217,2dm-3756,mp-21405,bottom-up,AlS,Al1 S1,AB,Al-S,2,mp-21405_sub_round2highcri2-static,2,P-1,Al|S,2,P-1,-1,triclinic,spglib,-P 1,1.8942,-1.5678,-3.462,False,False,-19.08957415,-4.7723935375,-18.08081601,-4.5202040025,-4.7723935375,-4.5202040025,0.0,0.0,0.09254083625000042,0.04889276861111114,False,3.614120069479015,5.265412692440736,23.433836139130058,75.95602611038203,78.90388675289526,69.946521283102,403.4540012476686,
3.7373000000000003,2dm-218,2dm-3966,mp-567471,bottom-up,CdCl2,Cd1 Cl2,AB2,Cd-Cl,2,mp-567471_sub_round2highcri2-static,115,P-4m2,Cd|Cl,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,3.7373000000000003,-2.8522,-6.5895,False,False,-30.87667782,-2.573056485,-18.08554946,-1.5071291216666667,-2.573056485,-1.5071291216666667,0.0,0.0,0.10258926666666679,0.05328757500000014,False,7.888999,7.888999,26.75385,90.0,90.0,90.0,1665.0607744636316,
0.0,2dm-219,2dm-4948,mp-569610,bottom-up,RhBr2,Br2 Rh1,AB2,Br-Rh,2,mp-569610_sub_round2highcri2-relax,164,P-3m1,Br|Rh,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-11.08360533,-3.69453511,-8.10046162,-2.7001538733333335,-3.69453511,-2.7001538733333335,1.0034534,1.0034534,0.09318675333333282,0.24277899555555527,False,3.76300494,3.7630052397043916,23.069546,90.0,90.0,120.0000061561416,282.9041147025482,
0.3671000000000002,2dm-220,2dm-4588,mp-9548,bottom-up,SbPb,Pb1 Sb1,AB,Pb-Sb,2,mp-9548_sub_round2highcri2-relax,2,P-1,Pb|Sb,2,P-1,-1,triclinic,spglib,-P 1,0.3671000000000002,-1.39,-1.7571,True,False,-44.16441739,-3.6803681158333332,-27.63063233,-2.3025526941666667,-3.6803681158333332,-2.3025526941666667,0.0,0.0,0.1921096341666666,0.2410426416666671,False,4.48906641013738,13.278031605967321,25.22456939354405,78.71230409864961,82.27835728837611,80.41126461149204,1445.7792548040038,
0.0,2dm-221,2dm-3471,mp-28919,bottom-up,Ti3S2,S2 Ti3,A2B3,S-Ti,2,mp-28919_sub_round2highcri2-relax,123,P4/mmm,S|Ti,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-37.55377227,-7.510754454000001,-31.54127611,-6.308255222,-7.510754454000001,-6.308255222,2.3e-06,2.3e-06,0.07038645799999976,0.11981193833333226,False,3.28207971,3.28207971,26.086724,90.0,90.0,90.0,281.00742281598536,
3.3111,2dm-222,2dm-3423,mp-27455,bottom-up,LaBr3,Br3 La1,AB3,Br-La,2,mp-27455_sub_round2highcri2-relax,12,C2/m,Br|La,12,C2/m,2/m,monoclinic,spglib,-C 2y,3.3111,-2.3839,-5.695,False,False,-35.65753471,-4.45719183875,-31.24722045,-3.90590255625,-4.45719183875,-3.90590255625,0.0,0.0,,0.026721348749999763,False,7.611725801650455,7.611725696707848,23.09012210510024,94.8936790272768,94.8936789379048,119.88436176599622,1142.972828068794,
0.0,2dm-223,2dm-3665,mp-1892,bottom-up,Be2Bi,Be2 Bi1,AB2,Be-Bi,2,mp-1892_sub_round2highcri2-relax,191,P6/mmm,Be|Bi,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-7.93985736,-2.64661912,-4.57989949,-1.5266331633333332,-2.64661912,-1.5266331633333332,-5.5e-06,-5.5e-06,0.5233570299999999,1.1478694816666666,False,4.47971846,4.479718982354361,23.013137,90.0,90.0,119.9999887584301,399.952112761368,
2.9219000000000004,2dm-224,2dm-5217,mp-569224,bottom-up,BiCl3,Bi1 Cl3,AB3,Bi-Cl,2,mp-569224_sub_round2highcri2-relax,11,P2_1/m,Bi|Cl,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.9219000000000004,-2.5318,-5.4537,False,False,-52.711508,-3.29446925,-41.94967143,-2.621854464375,-3.29446925,-2.621854464375,-0.0,-0.0,0.082441281875,0,False,7.866624112224329,8.56451512,24.851536588065027,90.0,105.70116126393859,90.0,1611.8669856678134,
0.0,2dm-225,2dm-3487,mp-27924,bottom-up,TbI,I1 Tb1,AB,I-Tb,2,mp-27924_sub_round2highcri2-relax,164,P-3m1,I|Tb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.8371894,-3.95929735,-11.43007888,-2.85751972,-3.95929735,-2.85751972,1.4431095,1.4431095,0.06458285250000007,0.03653348388888844,False,3.94314652,3.9431457776740473,26.638503,90.0,90.0,120.00000622750134,358.6956978075287,
2.1278,2dm-226,2dm-5155,mp-542812,bottom-up,AlSe,Al1 Se1,AB,Al-Se,2,mp-542812_sub_round2highcri2-static,2,P-1,Al|Se,2,P-1,-1,triclinic,spglib,-P 1,2.1278,-0.9751,-3.1029,False,False,-51.90978567,-4.3258154724999995,-47.68635867,-3.9738632225,-4.3258154724999995,-3.9738632225,-0.0,-0.0,0.06576151499999972,0,False,3.780423943975199,11.352112139208105,25.60287055930614,80.46951173707272,83.08217087624492,80.39923775125236,1063.5448736082083,
0.0,2dm-227,2dm-5075,mp-971787,bottom-up,TaI2,I2 Ta1,AB2,I-Ta,2,mp-971787_sub_round2highcri2-static,164,P-3m1,I|Ta,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-14.6769337,-4.892311233333333,-12.29415097,-4.098050323333333,-4.892311233333333,-4.098050323333333,1e-07,1e-07,0.07070197666666722,0.527989176666666,False,3.63257,3.6325700857146583,22.903114,90.0,90.0,119.99999921944574,261.72979442228313,
0.0,2dm-228,2dm-5639,mp-583234,bottom-up,Sb4F,F1 Sb4,AB4,F-Sb,2,mp-583234_sub_round2highcri2-relax,10,P2/m,F|Sb,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-83.5768279,-4.178841395,-71.06812498,-3.5534062489999996,-4.178841395,-3.5534062489999996,-2.4e-06,-2.4e-06,,0.12943404200000064,False,4.22957121,12.547743349415574,33.721976611002354,88.97429234092981,90.0,90.0,1789.39160678569,
1.121,2dm-229,2dm-3458,mp-27770,bottom-up,CoBr3,Br3 Co1,AB3,Br-Co,2,mp-27770_sub_round2highcri2-relax,12,C2/m,Br|Co,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.121,-3.1373,-4.2583,False,False,-26.82122824,-3.35265353,-21.1374528,-2.6421816,-3.35265353,-2.6421816,0.0,0.0,0.07817998375000013,0,False,6.1284577156423685,6.128457460379172,22.66649196343739,94.53200394332993,94.53200385586838,119.9899338982881,728.0666352380398,
3.0828000000000007,2dm-230,2dm-5217,mp-569224,bottom-up,PBr3,Br3 P1,AB3,Br-P,2,mp-569224_sub_round2highcri2-static,14,P2_1/c,Br|P,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.0828000000000007,-1.8431,-4.9259,False,False,-46.95636,-2.9347725,-42.61683011,-2.663551881875,-2.9347725,-2.663551881875,0.0,0.0,0.08680230937499989,0.029577010625000177,False,8.375899456834114,10.121219,24.875599483192563,90.0,107.08948569111989,90.0,2015.7013912910697,
1.8877000000000002,2dm-231,2dm-3618,mp-27871,bottom-up,IrF3,F3 Ir1,AB3,F-Ir,2,mp-27871_sub_round2highcri2-static,12,C2/m,F|Ir,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.8877000000000002,-3.7067,-5.5944,False,False,-38.63222609,-4.82902826125,-29.60734366,-3.7009179575,-4.82902826125,-3.7009179575,-0.0,-0.0,0.05841940499999998,0.06669359062499947,False,5.438924963599792,5.438924483408646,22.885149082231187,98.58623604938812,98.58623698876478,119.62418489527217,561.956879268638,
0.0,2dm-232,2dm-3670,mp-2330,bottom-up,V2S3,S3 V2,A2B3,S-V,2,mp-2330_sub_round2highcri2-static,11,P2_1/m,S|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-70.38610437,-7.038610437,-60.73424557,-6.073424557,-7.038610437,-6.073424557,-5.72e-05,-5.72e-05,0.1358280599999997,0.04501584199999975,False,3.187074,9.006416627768004,24.00200538625756,110.0428328515143,90.0,90.0,647.2308641865498,
0.5699000000000001,2dm-233,2dm-4306,mp-582549,bottom-up,Tl2Se5,Se5 Tl2,A2B5,Se-Tl,2,mp-582549_sub_round2highcri2-static,1,P1,Se|Tl,1,P1,1,triclinic,spglib,P 1,0.5699000000000001,-2.6911,-3.261,True,False,-22.74673492,-3.24953356,-17.0280986,-2.4325855142857145,-3.24953356,-2.4325855142857145,-0.0,-0.0,0.12084828571428563,0.0772274934598216,False,4.1974181698882465,8.02752627254804,24.08701645498448,87.9248880157433,88.35107014769648,75.09616044601643,783.6322525524482,
0.0,2dm-234,2dm-4301,mp-562100,bottom-up,VSe3,Se3 V1,AB3,Se-V,2,mp-562100_sub_round2highcri2-relax,2,P-1,Se|V,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-85.47977049,-5.342485655625,-73.01703226,-4.56356451625,-5.342485655625,-4.56356451625,0.0896934,0.0896934,0.07662008937499998,0.08360679512500013,False,5.216933884515458,6.822730433072906,26.334323567471916,90.2060705946058,82.67120969702266,90.0109875244366,929.6732478168045,
0.403,2dm-235,2dm-3709,mp-1880,bottom-up,I3N,I3 N1,AB3,I-N,2,mp-1880_sub_round2highcri2-static,31,Pmn2_1,I|N,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.403,-3.4011,-3.8041,False,False,-20.00190848,-2.50023856,-17.2284811,-2.1535601375,-2.50023856,-2.1535601375,0.0,0.0,-0.0022981762500000613,0.6528598156249998,False,4.237017,11.963171,27.25826,90.0,90.0,90.0,1381.671014242237,
0.7285000000000001,2dm-236,2dm-4253,mp-484,bottom-up,Sb2Se3,Sb2 Se3,A2B3,Sb-Se,2,mp-484_sub_round2highcri2-relax,11,P2_1/m,Sb|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.7285000000000001,-1.9978,-2.7263,False,False,-39.83470721,-3.9834707209999998,-35.85052846,-3.585052846,-3.9834707209999998,-3.585052846,0.0,0.0,0.11452156699999971,0.02053897299999985,False,4.03324845,10.132452140780924,26.231723693779937,96.40489242770886,90.0,90.0,1065.3128787132648,
0.0,2dm-237,2dm-5020,mp-29671,bottom-up,TmBr2,Br2 Tm1,AB2,Br-Tm,2,mp-29671_sub_round2highcri2-relax,164,P-3m1,Br|Tm,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-12.36990664,-4.123302213333333,-9.91114696,-3.303715653333333,-4.123302213333333,-3.303715653333333,-0.0002367,-0.0002367,0.07910659333333347,0.08733426333333316,False,3.79298233,3.7929812983724567,23.842566,90.0,90.0,119.99999986313696,297.06066346357693,
0.0,2dm-238,2dm-3606,mp-28306,bottom-up,TcI2,I2 Tc1,AB2,I-Tc,2,mp-28306_sub_round2highcri2-static,164,P-3m1,I|Tc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-12.72173809,-4.2405793633333335,-10.00204533,-3.3340151099999997,-4.2405793633333335,-3.3340151099999997,0.9993903,0.9993903,,0.22495241666666743,False,3.982907,3.9829061932228584,23.003991,90.0,90.0,119.99999839520181,316.0341917220768,
0.04330000000000034,2dm-239,2dm-4359,mp-341,bottom-up,CCl4,C1 Cl4,AB4,C-Cl,2,mp-341_sub_round2highcri2-relax,123,P4/mmm,C|Cl,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.04330000000000034,-4.1125,-4.1558,True,False,-12.49475033,-2.498950066,-11.01617833,-2.2032356660000003,-2.498950066,-2.2032356660000003,0.0,0.0,0.26825039599999956,0.9712225143750004,False,5.20296785,5.20296785,23.993582,90.0,90.0,90.0,649.527245882999,
1.3148,2dm-240,2dm-4588,mp-9548,bottom-up,SiSb,Sb1 Si1,AB,Sb-Si,2,mp-9548_sub_round2highcri2-static,2,P-1,Sb|Si,2,P-1,-1,triclinic,spglib,-P 1,1.3148,-0.8985,-2.2133,False,False,-55.87361986,-4.656134988333333,-51.16049742,-4.263374785,-4.656134988333333,-4.263374785,-0.0,-0.0,0.08460493583333317,0.12042889416666647,False,4.029659177946194,11.63144353355554,25.22431487411884,77.93397709768155,82.16614787939734,80.12445639426093,1132.8235850201913,
0.0,2dm-241,2dm-4023,mp-570325,bottom-up,AgTe,Ag1 Te1,AB,Ag-Te,2,mp-570325_sub_round2highcri2-relax,2,P-1,Ag|Te,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-23.81863463,-2.97732932875,-12.97710295,-1.62213786875,-2.97732932875,-1.62213786875,1e-07,1e-07,0.07939236999999988,0.05763296062500034,False,4.23406916271242,6.6210410013719,25.32182387112416,82.89452543827245,89.1724681581619,70.03233961800944,661.7789924412922,
0.04320000000000013,2dm-242,2dm-3405,mp-23227,bottom-up,AuI,Au1 I1,AB,Au-I,2,mp-23227_sub_round2highcri2-relax,187,P-6m2,Au|I,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.04320000000000013,-3.8702,-3.9134,True,False,-4.67013588,-2.33506794,-2.21326456,-1.10663228,-2.33506794,-1.10663228,-0.0,-0.0,0.2583192000000001,0.13720621249999976,False,4.70101696,4.701016662406817,20.0,90.0,90.0,120.00001616751916,382.7755287945652,
0.0,2dm-243,2dm-3244,mp-1009834,bottom-up,Tl2Os,Os1 Tl2,AB2,Os-Tl,2,mp-1009834_sub_round2highcri2-relax,123,P4/mmm,Os|Tl,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-12.95895877,-4.319652923333334,-6.72390723,-2.24130241,-4.319652923333334,-2.24130241,0.6611033,0.6611033,0.05815821666666654,0.9984131583333333,False,2.95025769,2.95025769,22.704718,90.0,90.0,90.0,197.62232949749756,
1.4324,2dm-244,2dm-4576,mp-505366,bottom-up,CuF,Cu1 F1,AB,Cu-F,2,mp-505366_sub_round2highcri2-relax,67,Cmme,Cu|F,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,1.4324,-3.6229,-5.0553,True,False,-15.71608186,-3.929020465,-7.13523769,-1.7838094225,-3.929020465,-1.7838094225,0.0,0.0,0.11983730999999986,0.19211928625000052,False,3.723598901135676,3.723599019937351,23.904224,90.0,90.0,90.8222352934942,331.4024609597365,
3.8549,2dm-245,2dm-5217,mp-569224,bottom-up,BiF3,Bi1 F3,AB3,Bi-F,2,mp-569224_sub_round2highcri2-static,63,Cmcm,Bi|F,63,Cmcm,2/m,orthorhombic,spglib,-C 2c 2,3.8549,-2.8585,-6.7134,False,False,-76.19548251,-4.762217656875,-58.28453763,-3.642783601875,-4.762217656875,-3.642783601875,-0.0,-0.0,0.1511334556249997,0.07554460874999958,False,7.249971688300306,7.068476,24.815540432721832,90.0,111.12443790451998,90.0,1186.244818736542,
0.6589,2dm-246,2dm-3403,mp-1443,bottom-up,Si3Br8,Br8 Si3,A3B8,Br-Si,2,mp-1443_sub_round2highcri2-relax,1,P1,Br|Si,1,P1,1,triclinic,spglib,P 1,0.6589,-2.223,-2.8819,True,False,-68.62487643,-3.119312565,-62.50145243,-2.8409751104545453,-3.119312565,-2.8409751104545453,2.0169303,2.0169303,,0.30685637954545486,False,6.4385482599866,8.505710498942717,35.124477795094386,62.49648682450601,80.24718289814746,85.34580490204344,1681.507233176173,
0.0,2dm-247,2dm-5517,mp-7655,bottom-up,MgGe2,Ge2 Mg1,AB2,Ge-Mg,2,mp-7655_sub_round2highcri2-relax,164,P-3m1,Ge|Mg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.06666273,-3.355554243333333,-3.24397214,-1.0813240466666667,-3.355554243333333,-1.0813240466666667,1.17e-05,1.17e-05,0.34787875666666657,0.39609944083333337,False,3.0175844,3.0175847315933564,24.664279,90.0,90.0,120.00000628980341,194.4992487103348,
1.5827999999999998,2dm-248,2dm-5760,mp-27747,bottom-up,PtBr2,Br2 Pt1,AB2,Br-Pt,2,mp-27747_sub_round2highcri2-relax,14,P2_1/c,Br|Pt,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.5827999999999998,-2.7633,-4.3461,False,False,-39.84413224,-3.320344353333333,-30.02813301,-2.5023444175000003,-3.320344353333333,-2.5023444175000003,0.0,0.0,0.11662660749999976,0.016633442407407717,False,6.566285399316193,8.0697089,26.16762770248857,90.0,101.82098793695953,90.0,1357.1647496824091,
0.0,2dm-249,2dm-5064,mp-570356,bottom-up,Ba5Co,Ba5 Co1,AB5,Ba-Co,2,mp-570356_sub_round2highcri2-relax,26,Pmc2_1,Ba|Co,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-28.30073366,-2.3583944716666667,-11.57751408,-0.96479284,-2.3583944716666667,-0.96479284,0.0042347,0.0042347,0.2688697645833332,0.43043263499999984,False,7.51607324,8.09246629,25.78836,90.0,90.0,90.0,1568.5401023120976,
3.7493,2dm-250,2dm-4881,mp-610430,bottom-up,AsCl3,As1 Cl3,AB3,As-Cl,2,mp-610430_sub_round2highcri2-relax,14,P2_1/c,As|Cl,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.7493,-1.9334,-5.6827,False,False,-51.84374267,-3.240233916875,-46.5384142,-2.9086508875,-3.240233916875,-2.9086508875,0.0,0.0,0.0754960306250001,0.024530826874999967,False,7.972010842242433,9.49641704,24.5388049264241,90.0,107.71298544925614,90.0,1769.6535378084034,
0.0,2dm-251,2dm-4563,mp-692,bottom-up,Tb2Ge,Ge1 Tb2,AB2,Ge-Tb,2,mp-692_sub_round2highcri2-relax,164,P-3m1,Ge|Tb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-13.95274207,-4.650914023333333,-7.72099793,-2.5736659766666667,-4.650914023333333,-2.5736659766666667,0.289155,0.289155,0.4458774999999995,0.6790153451851859,False,3.96529523,3.9652951880206326,22.71677,90.0,90.0,119.99999209131545,309.3344561159274,
0.0,2dm-252,2dm-3413,mp-2430,bottom-up,HfSn2,Hf1 Sn2,AB2,Hf-Sn,2,mp-2430_sub_round2highcri2-relax,59,Pmmn,Hf|Sn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-35.39188735,-5.898647891666666,-22.96668272,-3.8277804533333337,-5.898647891666666,-3.8277804533333337,-0.0,-0.0,0.3369470583333327,0.3696810550000009,False,4.144291,4.03533551,25.781726,90.0,90.0,90.0,431.16339245957437,
7.162599999999999,2dm-253,2dm-3820,mp-30034,bottom-up,CaF2,Ca1 F2,AB2,Ca-F,2,mp-30034_sub_round2highcri2-relax,164,P-3m1,Ca|F,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",7.162599999999999,-0.5365,-7.6991,False,False,-17.15547851,-5.718492836666666,-13.9319544,-4.6439848,-5.718492836666666,-4.6439848,0.0,0.0,0.05142713333333315,0.14057247666666672,False,3.59315222,3.593153198249041,23.016286,90.0,90.0,120.00000125566886,257.34588126886837,
0.0,2dm-254,2dm-3583,mp-2809,bottom-up,Te3N2,N2 Te3,A2B3,N-Te,2,mp-2809_sub_round2highcri2-static,11,P2_1/m,N|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-42.37767694,-4.237767694,-38.94825547,-3.894825547,-4.237767694,-3.894825547,0.0012867,0.0012867,0.20814780999999982,0.8286702590479997,False,3.390813,9.271683998683413,24.978710530891462,80.8952351438925,90.0,90.0,775.4001578696781,
0.0,2dm-6373,2dm-3751,mp-25547,bottom-up,ReO2,O2 Re1,AB2,O-Re,2,mp-25547_sub_round2highcri2-static,11,P2_1/m,O|Re,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-52.32657887,-8.721096478333333,-46.32765944,-7.721276573333333,-8.721096478333333,-7.721276573333333,5.6e-06,5.6e-06,,0.16427694888888844,False,2.7948074494816275,5.040478778665773,21.944934429221586,104.25392325768138,90.98666660322606,90.00240129159002,299.5773918611703,
0.32800000000000007,2dm-256,2dm-4453,mp-541837,bottom-up,Te3P2,P2 Te3,A2B3,P-Te,2,mp-541837_sub_round2highcri2-relax,164,P-3m1,P|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.32800000000000007,-0.3077,-0.6357,False,False,-19.27212292,-3.854424584,-18.14447004,-3.6288940080000005,-3.854424584,-3.6288940080000005,-0.0,-0.0,0.07279569600000002,0.1930970667619043,False,3.93918458,3.939185456590222,27.040305,90.0,90.0,120.00000103634689,363.3749392000331,
0.0,2dm-257,2dm-5863,mp-571571,bottom-up,CeS3,Ce1 S3,AB3,Ce-S,2,mp-571571_sub_round2highcri2-relax,129,P4/nmm,Ce|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-45.98300616,-5.74787577,-43.13380256,-5.39172532,-5.74787577,-5.39172532,0.0001523,0.0001523,0.04354003874999979,0,False,3.83618433,3.83586001,29.125354,90.0,90.0,90.0,428.58150820182425,
0.0,2dm-258,2dm-5694,mp-1967,bottom-up,NbS2,Nb1 S2,AB2,Nb-S,2,mp-1967_sub_round2highcri2-relax,12,C2/m,Nb|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-191.63520138,-7.097600051111112,-174.05225019,-6.446379636666666,-7.097600051111112,-6.446379636666666,3.2e-06,3.2e-06,,0.03826262055555585,False,10.20698327,10.212298363555293,24.47601799193184,111.74109008564938,90.0,119.98278477988718,1997.612097508556,
1.0524000000000002,2dm-259,2dm-3868,mp-568301,bottom-up,I3N,I3 N1,AB3,I-N,2,mp-568301_sub_round2highcri2-relax,12,C2/m,I|N,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.0524000000000002,-1.6274,-2.6798,True,False,-18.84307615,-2.35538451875,-16.31955323,-2.03994415375,-2.35538451875,-2.03994415375,0.0,0.0,0.12296232500000004,0.7977138568749997,False,6.258000089377805,6.257999917601914,24.7634704844869,113.80730321906664,113.8073025600005,95.35259112719481,772.8115388491462,
0.0,2dm-260,2dm-3033,mp-11675,bottom-up,TaSe2,Se2 Ta1,AB2,Se-Ta,2,mp-11675_sub_round2highcri2-static,2,P-1,Se|Ta,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-63.62868979,-7.069854421111112,-56.84595302,-6.316217002222222,-7.069854421111112,-6.316217002222222,6.41e-05,6.41e-05,0.09996869333333347,0.02438347222222159,False,3.517496792418438,9.314992221086285,24.237622097877612,73.08203436132489,82.22274300426595,79.07837775555747,743.3027892824408,
1.4322,2dm-261,2dm-4588,mp-9548,bottom-up,SnP,P1 Sn1,AB,P-Sn,2,mp-9548_sub_round2highcri2-static,2,P-1,P|Sn,2,P-1,-1,triclinic,spglib,-P 1,1.4322,-1.1883,-2.6205,False,False,-55.71430953,-4.6428591275,-41.91436648,-3.492863873333333,-4.6428591275,-3.492863873333333,-0.0,-0.0,0.10878987083333369,0.09528688523809503,False,3.936510939186883,11.891481799280568,25.221047287141708,80.20606160813549,82.77126987624804,80.5899635917897,1141.9104095516884,
1.2658,2dm-262,2dm-3574,mp-23229,bottom-up,OsI2,I2 Os1,AB2,I-Os,2,mp-23229_sub_round2highcri2-static,164,P-3m1,I|Os,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2658,-0.5148,-1.7806,True,False,-13.08580474,-4.361934913333333,-10.20535621,-3.4017854033333332,-4.361934913333333,-3.4017854033333332,-0.0,-0.0,0.08605541333333333,0.3906988250000003,False,4.033419,4.033418474511416,22.810979,90.0,90.0,119.99999610833562,321.38173899060575,
3.4188,2dm-263,2dm-5507,mp-23218,bottom-up,BiCl3,Bi1 Cl3,AB3,Bi-Cl,2,mp-23218_sub_round2highcri2-relax,162,P-31m,Bi|Cl,162,P-31m,-3m,trigonal,spglib,-P 3 2,3.4188,-2.4558,-5.8746,False,False,-26.70559913,-3.33819989125,-20.90412175,-2.61301521875,-3.33819989125,-2.61301521875,-0.0,-0.0,0.07251253000000002,0,False,6.950739,6.950739640512296,23.442852,90.0,90.0,120.00000171086218,980.8510744137628,
0.0,2dm-264,2dm-4448,mp-542449,bottom-up,Y5Br8,Br8 Y5,A5B8,Br-Y,2,mp-542449_sub_round2highcri2-relax,10,P2/m,Br|Y,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-65.401529,-5.030886846153846,-54.58890345,-4.199146419230769,-5.030886846153846,-4.199146419230769,0.3589379,0.3589379,0.09092240076923108,0.03414759980769233,False,3.91223632,14.904860652340558,25.19357045484105,91.5323477386883,90.0,90.0,1468.5454227037928,
4.8495,2dm-265,2dm-4009,mp-570922,bottom-up,CaBr2,Br2 Ca1,AB2,Br-Ca,2,mp-570922_sub_round2highcri2-relax,115,P-4m2,Br|Ca,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,4.8495,-1.1806,-6.0301,False,False,-10.92347251,-3.6411575033333334,-8.61333874,-2.871112913333333,-3.6411575033333334,-2.871112913333333,-0.0,-0.0,0.13340531333333372,0.16491552666666642,False,4.56152534,4.56152534,22.656191,90.0,90.0,90.0,471.4189984476464,
2.6015,2dm-266,2dm-4576,mp-505366,bottom-up,CuCl,Cl1 Cu1,AB,Cl-Cu,2,mp-505366_sub_round2highcri2-static,67,Cmme,Cl|Cu,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,2.6015,-1.3554,-3.9569,True,False,-13.54201468,-3.38550367,-6.10030793,-1.5250769825,-3.38550367,-1.5250769825,-0.0,-0.0,0.0688216637500001,0,False,3.8426120131718995,3.8426109744840162,23.904224,90.0,90.0,90.64279278448237,352.9395059636781,
1.5244,2dm-267,2dm-3495,mp-27725,bottom-up,AgF,Ag1 F1,AB,Ag-F,2,mp-27725_sub_round2highcri2-relax,67,Cmme,Ag|F,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,1.5244,-4.4002,-5.9246,True,False,-12.7284064,-3.1821016,-6.29497249,-1.5737431225,-3.1821016,-1.5737431225,0.0,0.0,,0.13841541499999988,False,4.361853151998479,4.3618534944247225,24.122461,90.0,90.0,97.80430110581014,454.6973205084193,
3.0832,2dm-268,2dm-3771,mp-1581,bottom-up,Sb2O3,O3 Sb2,A2B3,O-Sb,2,mp-1581_sub_round2highcri2-relax,4,P2_1,O|Sb,4,P2_1,2,monoclinic,spglib,P 2yb,3.0832,-0.2043,-3.2875,False,False,-59.20392619,-5.920392618999999,-53.76687555,-5.376687555,-5.920392618999999,-5.376687555,-0.0,-0.0,,0.037221220500001095,False,4.10054771,8.889148979660145,22.24461125573358,104.83670493186784,90.0,90.0,783.7912643176554,
0.0,2dm-269,2dm-5579,mp-22231,bottom-up,USe3,Se3 U1,AB3,Se-U,2,mp-22231_sub_round2highcri2-static,129,P4/nmm,Se|U,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-50.46075184,-6.30759398,-45.60373492,-5.700466865,-6.30759398,-5.700466865,4.2157976,4.2157976,0.05424790874999985,0.05723362874999971,False,4.048383,4.043797,28.821085,90.0,90.0,90.0,471.8253432121816,
1.4083999999999999,2dm-270,2dm-4821,mp-641,bottom-up,Se3N2,N2 Se3,A2B3,N-Se,2,mp-641_sub_round2highcri2-relax,31,Pmn2_1,N|Se,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.4083999999999999,-1.7382,-3.1466,True,False,-46.81444622,-4.681444622,-44.13188628,-4.413188628,-4.681444622,-4.413188628,-0.0,-0.0,0.08396552650000011,0.5932438998917506,False,4.211038672054766,9.748654831260367,22.708289,90.0,90.0,89.98930984388163,932.2198121265183,
0.3641000000000001,2dm-271,2dm-4351,mp-542634,bottom-up,Nb2Se3,Nb2 Se3,A2B3,Nb-Se,2,mp-542634_sub_round2highcri2-static,12,C2/m,Nb|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.3641000000000001,-2.694,-3.0581,False,False,-69.56209412,-6.956209412,-60.10112365,-6.0101123649999995,-6.956209412,-6.0101123649999995,-0.0,-0.0,0.08072764400000043,0.03762059299999976,False,3.3717362895113845,10.242821501858998,24.97346410608166,88.1006113314651,90.05055455318396,80.51131281984296,850.2004812874744,
0.7724000000000002,2dm-272,2dm-4912,mp-9996,bottom-up,SnAs2,As2 Sn1,AB2,As-Sn,2,mp-9996_sub_round2highcri2-static,26,Pmc2_1,As|Sn,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.7724000000000002,-1.529,-2.3014,False,False,-53.52122327,-4.460101939166667,-42.13910741,-3.511592284166667,-4.460101939166667,-3.511592284166667,-0.0,-0.0,,0.029066192083333497,False,3.950269,10.904777,25.607718,90.0,90.0,90.0,1103.0986116582978,
0.0,2dm-273,2dm-3733,mp-27785,bottom-up,HfCl2,Cl2 Hf1,AB2,Cl-Hf,2,mp-27785_sub_round2highcri2-relax,164,P-3m1,Cl|Hf,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.83532512,-5.945108373333333,-15.70921694,-5.236405646666666,-5.945108373333333,-5.236405646666666,-1e-07,-1e-07,0.02627831000000036,0.13170551249999995,False,3.25101814,3.251017934402077,23.19661,90.0,90.0,120.00000209199848,212.32146467977066,
0.0,2dm-274,2dm-4111,mp-525,bottom-up,TaTe3,Ta1 Te3,AB3,Ta-Te,2,mp-525_sub_round2highcri2-static,11,P2_1/m,Ta|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-133.9854369,-5.5827265375,-116.01595257,-4.8339980237499995,-5.5827265375,-4.8339980237499995,4.2e-06,4.2e-06,0.07645064999999995,0.037630194374999704,False,3.74284,17.32064098143028,28.437505318996077,108.71620021930788,90.0,90.0,1746.0695377123718,
0.24029999999999996,2dm-275,2dm-3583,mp-2809,bottom-up,P2Se3,P2 Se3,A2B3,P-Se,2,mp-2809_sub_round2highcri2-relax,11,P2_1/m,P|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.24029999999999996,-2.1318,-2.3721,False,False,-42.27452915,-4.227452915,-40.61561329,-4.061561329,-4.227452915,-4.061561329,0.0,0.0,0.06993882799999973,0.09204713628125027,False,3.6188228,9.556943081043242,24.89365852737162,83.79891862271518,90.0,90.0,855.9068313943816,
1.8590999999999998,2dm-276,2dm-4588,mp-9548,bottom-up,SiP,P1 Si1,AB,P-Si,2,mp-9548_sub_round2highcri2-relax,2,P-1,P|Si,2,P-1,-1,triclinic,spglib,-P 1,1.8590999999999998,-1.1747,-3.0338,False,False,-66.81430694,-5.567858911666666,-65.68081653,-5.4734013775,-5.567858911666666,-5.4734013775,0.0,0.0,0.06635621999999941,0.0037251820833343885,False,3.5438615289033186,10.462069547351469,25.224018542541145,79.1406752181765,82.55524959940055,80.23240630213732,900.5330811634207,
2.8563,2dm-277,2dm-3613,mp-20078,bottom-up,Sn2O3,O3 Sn2,A2B3,O-Sn,2,mp-20078_sub_round2highcri2-relax,14,P2_1/c,O|Sn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.8563,0.2486,-2.6077,False,False,-118.86899652,-5.943449826,-95.77574842,-4.788787421,-5.943449826,-4.788787421,0.0,0.0,0.10796119499999968,0.1337645485000003,False,5.28031227,7.456757449276414,25.595081003994174,103.97435457053757,90.0,90.0,977.9545483036795,
0.0,2dm-278,2dm-3741,mp-27637,bottom-up,PtI2,I2 Pt1,AB2,I-Pt,2,mp-27637_sub_round2highcri2-static,164,P-3m1,I|Pt,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-8.75747334,-2.9191577800000004,-6.39099768,-2.13033256,-2.9191577800000004,-2.13033256,1.1613448,1.1613448,0.1330171566666669,0.2784859525000001,False,4.09764,4.097640575419104,22.803068,90.0,90.0,119.9999953547145,331.5824961318898,
1.3643,2dm-279,2dm-4478,mp-700,bottom-up,SiS,S1 Si1,AB,S-Si,2,mp-700_sub_round2highcri2-relax,31,Pmn2_1,S|Si,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.3643,-1.6126,-2.9769,False,False,-19.27823153,-4.8195578825,-18.92810067,-4.7320251675,-4.8195578825,-4.7320251675,-0.0,-0.0,0.1284221900000002,0.46607891125000034,False,3.38016977,4.68619501,22.785332,90.0,90.0,90.0,360.92272827217863,
2.3126999999999995,2dm-280,2dm-3977,mp-938,bottom-up,SnS,S1 Sn1,AB,S-Sn,2,mp-938_sub_round2highcri2-relax,156,P3m1,S|Sn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.3126999999999995,-1.7061,-4.0188,False,False,-8.78081531,-4.390407655,-6.43596535,-3.217982675,-4.390407655,-3.217982675,-0.0,-0.0,0.22421708499999982,0.1220798425000007,False,3.743562,3.743562179577227,21.478674,90.0,90.0,119.999998413178,260.6802844921426,
0.0,2dm-281,2dm-5133,mp-571033,bottom-up,TePd,Pd1 Te1,AB,Pd-Te,2,mp-571033_sub_round2highcri2-static,129,P4/nmm,Pd|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-17.13651254,-4.284128135,-11.92307424,-2.98076856,-4.284128135,-2.98076856,9e-06,9e-06,0.2364275075000002,0.24236696750000064,False,4.169232,4.169232,22.999467,90.0,90.0,90.0,399.7881309358666,
0.0,2dm-282,2dm-3486,mp-20826,bottom-up,AgSe,Ag1 Se1,AB,Ag-Se,2,mp-20826_sub_round2highcri2-relax,59,Pmmn,Ag|Se,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-12.29954383,-3.0748859575,-7.32097087,-1.8302427175,-3.0748859575,-1.8302427175,1.2e-06,1.2e-06,0.10323123000000001,0.13775688660156282,False,2.87975761,4.39670166,23.889425,90.0,90.0,90.0,302.4744033605979,
0.8646000000000003,2dm-283,2dm-3574,mp-23229,bottom-up,OsF2,F2 Os1,AB2,F-Os,2,mp-23229_sub_round2highcri2-static,164,P-3m1,F|Os,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.8646000000000003,-2.8175,-3.6821,False,False,-15.42281868,-5.1409395600000005,-11.72080926,-3.9069364199999996,-5.1409395600000005,-3.9069364199999996,0.0,0.0,0.07170890333333357,1.1988373856666659,False,3.380139,3.3801385401425486,22.810979,90.0,90.0,119.99999471389384,225.70627864078645,
0.00010000000000021103,2dm-284,2dm-4712,mp-29803,bottom-up,HPb,H1 Pb1,AB,H-Pb,2,mp-29803_sub_round2highcri2-static,164,P-3m1,H|Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.00010000000000021103,-3.6411,-3.6412,True,False,-12.33296122,-3.083240305,-8.07859566,-2.019648915,-3.083240305,-2.019648915,0.0,0.0,0.07063291750000023,0.3941581456900001,False,5.006072,5.006074643262224,23.722044,90.0,90.0,119.99999574937567,514.8457948417907,
0.0,2dm-285,2dm-5830,mp-569581,bottom-up,Sb2Pd,Pd1 Sb2,AB2,Pd-Sb,2,mp-569581_sub_round2highcri2-relax,164,P-3m1,Pd|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,False,-41.54259819,-4.615844243333333,-31.19948731,-3.466609701111111,-4.615844243333333,-3.466609701111111,0.0,0.0,0.24265014666666662,0.20643308416666706,False,7.53942228,7.53942265899275,22.860006,90.0,90.0,119.99999836695648,1125.3383985526116,
0.0,2dm-286,2dm-4519,mp-567624,bottom-up,WI2,I2 W1,AB2,I-W,2,mp-567624_sub_round2highcri2-relax,164,P-3m1,I|W,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-14.11301231,-4.704337436666667,-11.56362145,-3.854540483333333,-4.704337436666667,-3.854540483333333,2.0025785,2.0025785,0.09325188333333356,0.6282440966666671,False,4.02307043,4.025887080224535,23.155063183463138,89.4550452647222,90.0000000247444,119.97685067148059,324.84105053999696,
0.0,2dm-287,2dm-4563,mp-692,bottom-up,Tb2Si,Si1 Tb2,AB2,Si-Tb,2,mp-692_sub_round2highcri2-static,164,P-3m1,Si|Tb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-14.52547045,-4.841823483333333,-10.46422547,-3.488075156666667,-4.841823483333333,-3.488075156666667,0.3038053,0.3038053,0.42363036666666654,0.6513548629629629,False,3.934961,3.9349614524324124,22.71677,90.0,90.0,119.99998778995041,304.6198365365746,
2.0861,2dm-288,2dm-5027,mp-632403,bottom-up,HgBr2,Br2 Hg1,AB2,Br-Hg,2,mp-632403_sub_round2highcri2-static,5,C2,Br|Hg,5,C2,2,monoclinic,spglib,C 2y,2.0861,-3.2812,-5.3673,True,False,-4.90908061,-1.6363602033333333,-2.31095445,-0.77031815,-1.6363602033333333,-0.77031815,-0.0,-0.0,0.09163039333333334,0.028278808333333405,False,4.08746036163337,4.084158074265123,22.747234386782782,88.67219466004697,89.32903506449985,89.25146437067637,379.57947826829667,
2.0336,2dm-289,2dm-3099,mp-10009,bottom-up,AlS,Al1 S1,AB,Al-S,2,mp-10009_sub_round2highcri2-relax,187,P-6m2,Al|S,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,2.0336,-1.1446,-3.1782,False,False,-19.25740535,-4.8143513375,-18.4445138,-4.61112845,-4.8143513375,-4.61112845,-0.0,-0.0,0.055526798749999884,0.006934968611111536,False,3.5853854,3.585385590454002,25.019273,90.0,90.0,120.00000746908982,278.5332196912934,
5.7299999999999995,2dm-290,2dm-3820,mp-30034,bottom-up,CaCl2,Ca1 Cl2,AB2,Ca-Cl,2,mp-30034_sub_round2highcri2-static,164,P-3m1,Ca|Cl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",5.7299999999999995,-0.6725,-6.4025,False,False,-12.84183994,-4.280613313333333,-10.74664438,-3.5822147933333333,-4.280613313333333,-3.5822147933333333,-0.0,-0.0,0.06640564666666693,0.01434507000000007,False,4.071417,4.071416772473803,23.016286,90.0,90.0,120.0000099734918,330.412889246041,
1.7292999999999998,2dm-291,2dm-3775,mp-557835,bottom-up,GaCl,Cl1 Ga1,AB,Cl-Ga,2,mp-557835_sub_round2highcri2-relax,99,P4mm,Cl|Ga,99,P4mm,4mm,tetragonal,spglib,P 4 -2,1.7292999999999998,-3.9342,-5.6635,False,False,,,-2.68140617,-1.340703085,,-1.340703085,0.0,0.0,0.5147606050000002,,False,3.89805383,3.89805383,22.485034,90.0,90.0,90.0,341.6561266545783,
0.22089999999999987,2dm-292,2dm-5545,mp-30282,bottom-up,Sc2Br5,Br5 Sc2,A2B5,Br-Sc,2,mp-30282_sub_round2highcri2-relax,11,P2_1/m,Br|Sc,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.22089999999999987,-2.0543,-2.2752,False,False,-64.12624167,-4.580445833571429,-53.26558428,-3.8046845914285714,-4.580445833571429,-3.8046845914285714,1.999932,1.999932,0.07204882714285743,0,False,3.6975244,15.001387119857286,26.524797025803657,117.04259216647533,90.0,90.0,1310.4207834088913,
2.9854000000000003,2dm-293,2dm-3709,mp-1880,bottom-up,PBr3,Br3 P1,AB3,Br-P,2,mp-1880_sub_round2highcri2-static,31,Pmn2_1,Br|P,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.9854000000000003,-2.7626,-5.748,False,False,-23.4680538,-2.933506725,-20.80669062,-2.6008363275,-2.933506725,-2.6008363275,0.0,0.0,0.09166873750000004,0.03084278562499998,False,6.292568,9.866686,25.699409,90.0,90.0,90.0,1595.593876259533,
0.0,2dm-294,2dm-4502,mvc-13531,bottom-up,CrCl4,Cl4 Cr1,AB4,Cl-Cr,2,mvc-13531_sub_round2highcri2-relax,10,P2/m,Cl|Cr,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-41.7368677,-4.17368677,-34.71442608,-3.4714426080000003,-4.17368677,-3.4714426080000003,3.9069442,3.9069442,-0.09895487300000028,0.0065703816813327265,False,5.447606309996479,6.543905822485647,22.856175281966056,105.5067757375887,93.30705620161102,89.99750965840201,783.7241908641414,
0.0,2dm-6374,2dm-3309,mp-1080586,bottom-up,Si4Rh,Rh1 Si4,AB4,Rh-Si,2,mp-1080586_sub_round2highcri2-relax,125,P4/nbm,Rh|Si,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-56.95548716,-5.695548715999999,-49.84677424,-4.984677424,-5.695548715999999,-4.984677424,3.3e-06,3.3e-06,,0.4468053725000001,False,5.89048465,5.89048465,22.924308,90.0,90.0,90.0,795.423269883365,
0.3868999999999998,2dm-296,2dm-4912,mp-9996,bottom-up,As2Pb,As2 Pb1,AB2,As-Pb,2,mp-9996_sub_round2highcri2-relax,26,Pmc2_1,As|Pb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.3868999999999998,-1.8483,-2.2352,False,False,-49.91508425,-4.159590354166666,-39.1876154,-3.2656346166666665,-4.159590354166666,-3.2656346166666665,0.0,0.0,0.10802721333333354,0.18414342916666726,False,4.02872454,11.07257627,25.607718,90.0,90.0,90.0,1142.318296663722,
0.0,2dm-297,2dm-3607,mp-28116,bottom-up,ZrF2,F2 Zr1,AB2,F-Zr,2,mp-28116_sub_round2highcri2-relax,164,P-3m1,F|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-20.46884038,-6.822946793333333,-17.09100068,-5.697000226666667,-6.822946793333333,-5.697000226666667,0.0,0.0,0.0509416233333333,0.32665387249999966,False,3.00003655,3.0000369902049897,22.995423,90.0,90.0,119.99999525636977,179.23598656913688,
2.5766,2dm-298,2dm-3099,mp-10009,bottom-up,BSe,B1 Se1,AB,B-Se,2,mp-10009_sub_round2highcri2-relax,187,P-6m2,B|Se,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,2.5766,-0.5038,-3.0804,False,False,-20.91508621,-5.2287715525,-20.4001403,-5.100035075,-5.2287715525,-5.100035075,-0.0,-0.0,0.04711980999999987,0,False,3.25377768,3.2537778117901413,25.019273,90.0,90.0,119.99998849358607,229.39351545514097,
0.0,2dm-299,2dm-3922,mp-27411,bottom-up,BN5,B1 N5,AB5,B-N,2,mp-27411_sub_round2highcri2-relax,26,Pmc2_1,B|N,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-161.75304622,-6.739710259166666,-157.3652512,-6.5568854666666665,-6.739710259166666,-6.5568854666666665,3.945462,3.945462,,1.4911434550800005,False,4.26323567,7.01687259,26.806861,90.0,90.0,90.0,801.916028613684,
0.0,2dm-300,2dm-4320,mp-31007,bottom-up,Tb5I8,I8 Tb5,A5B8,I-Tb,2,mp-31007_sub_round2highcri2-relax,10,P2/m,I|Tb,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,,-49.79418382,-3.830321832307692,-37.68604767,-2.898926743846154,-3.830321832307692,-2.898926743846154,1.6636282,1.6636282,0.0989617992307692,0.019232086324786124,False,4.11874996,14.718538216541027,26.18214038978607,92.51392003665535,90.0,90.0,1585.685614504919,
0.7127000000000003,2dm-301,2dm-3562,mp-28319,bottom-up,NiBr2,Br2 Ni1,AB2,Br-Ni,2,mp-28319_sub_round2highcri2-relax,14,P2_1/c,Br|Ni,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.7127000000000003,-3.2133,-3.926,False,False,-39.62982181,-3.3024851508333337,-23.96202954,-1.996835795,-3.3024851508333337,-1.996835795,0.0,0.0,0.11013540916666686,0.07238809583333294,False,6.217786431497716,7.46223913,26.02326193623725,90.0,103.44285527591708,90.0,1174.3619552051996,
0.0,2dm-302,2dm-3053,mp-11693,bottom-up,NiSe,Ni1 Se1,AB,Ni-Se,2,mp-11693_sub_round2highcri2-static,156,P3m1,Ni|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,,,-5.32637173,-2.663185865,,-2.663185865,-9.01e-05,-9.01e-05,0.48611211500000007,,False,3.532443,3.532442924876352,21.231711,90.0,90.0,120.00001006804824,229.4382903896639,
1.5625999999999998,2dm-303,2dm-3618,mp-27871,bottom-up,IrI3,I3 Ir1,AB3,I-Ir,2,mp-27871_sub_round2highcri2-relax,12,C2/m,I|Ir,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.5625999999999998,-1.2248,-2.7874,False,False,-27.97247432,-3.49655929,-22.17170203,-2.77146275375,-3.49655929,-2.77146275375,-0.0,-0.0,0.0908898425000002,0.005608959999999996,False,6.870156024150515,6.870157307069332,22.8577069820842,94.6955065949021,94.69550745094482,120.01365815657243,921.582817144482,
0.0,2dm-304,2dm-3189,mp-1334,bottom-up,La2Si,La2 Si1,AB2,La-Si,2,mp-1334_sub_round2highcri2-relax,164,P-3m1,La|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.58998904,-5.196663013333334,-12.83466015,-4.27822005,-5.196663013333334,-4.27822005,0.3011068,0.3011068,,0.44009937222222284,False,4.10538544,4.105385563161281,22.695846,90.0,90.0,120.00000614151764,331.2721064502845,
0.0,2dm-305,2dm-5286,mp-604910,bottom-up,ReS,Re1 S1,AB,Re-S,2,mp-604910_sub_round2highcri2-relax,129,P4/nmm,Re|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-32.727063,-8.18176575,-28.36166516,-7.09041629,-8.18176575,-7.09041629,-2.6e-06,-2.6e-06,0.10769252500000004,0.5324592956249994,False,3.80080402,3.80080402,23.119205,90.0,90.0,90.0,333.98260624971874,
0.0,2dm-306,2dm-4185,mp-765924,bottom-up,Tc2Cl5,Cl5 Tc2,A2B5,Cl-Tc,2,mp-765924_sub_round2highcri2-static,13,P2/c,Cl|Tc,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-63.49982547,-4.535701819285714,-52.69382257,-3.7638444692857145,-4.535701819285714,-3.7638444692857145,3.4399935,3.4399935,0.2471644378571427,0.347322915714285,False,5.867644,6.370326874126632,26.832300370258253,59.175214036342126,90.0,90.0,861.2797139827684,
0.5924,2dm-307,2dm-4588,mp-9548,bottom-up,PPb,P1 Pb1,AB,P-Pb,2,mp-9548_sub_round2highcri2-relax,2,P-1,P|Pb,2,P-1,-1,triclinic,spglib,-P 1,0.5924,-2.0932,-2.6856,True,False,-50.05315282,-4.171096068333333,-37.18690781,-3.0989089841666666,-4.171096068333333,-3.0989089841666666,0.0,0.0,0.3874371558333336,0.3890247676190475,False,4.086004048243696,12.364836664902716,25.21894125992095,80.3304369755679,82.72623213873808,80.66126716844279,1232.9000037700878,
1.5655000000000001,2dm-308,2dm-3519,mp-2173,bottom-up,As2O5,As2 O5,A2B5,As-O,2,mp-2173_sub_round2highcri2-static,31,Pmn2_1,As|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.5655000000000001,-4.4918,-6.0573,True,False,-80.55816811,-5.754154864999999,-73.42643373,-5.244745266428572,-5.754154864999999,-5.244745266428572,-0.0,-0.0,,0.17661850821428526,False,5.524127,5.646695,25.384814,90.0,90.0,90.0,791.8300340668593,
0.4110999999999998,2dm-309,2dm-3203,mp-1170,bottom-up,SiSe2,Se2 Si1,AB2,Se-Si,2,mp-1170_sub_round2highcri2-relax,164,P-3m1,Se|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.4110999999999998,-2.7378,-3.1489,False,False,-13.38067852,-4.460226173333333,-12.5594572,-4.186485733333334,-4.460226173333333,-4.186485733333334,0.0,0.0,0.07759930333333287,0.12711793999999976,False,3.517821,3.517821311213661,22.60873,90.0,90.0,119.99998767003999,242.30053093243495,
2.2536,2dm-310,2dm-3464,mp-22883,bottom-up,SnBr2,Br2 Sn1,AB2,Br-Sn,2,mp-22883_sub_round2highcri2-relax,164,P-3m1,Br|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.2536,-2.1469,-4.4005,False,False,-9.60147298,-3.2004909933333336,-6.71054812,-2.2368493733333334,-3.2004909933333336,-2.2368493733333334,0.0,0.0,0.08112772333333318,0.003992281666666209,False,4.304962,4.304963338592444,23.73272,90.0,90.0,119.99998971413324,380.9052615559673,
0.0,2dm-311,2dm-5535,mp-21273,bottom-up,OsSe,Os1 Se1,AB,Os-Se,2,mp-21273_sub_round2highcri2-relax,129,P4/nmm,Os|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-28.46327409,-7.1158185225,-23.25440682,-5.813601705,-7.1158185225,-5.813601705,-1.5e-06,-1.5e-06,0.10423883500000031,0.37460705375000103,False,3.97907913,3.97907913,20.327869,90.0,90.0,90.0,321.85258752084536,
0.9297999999999997,2dm-312,2dm-4972,mp-570136,bottom-up,AgF,Ag1 F1,AB,Ag-F,2,mp-570136_sub_round2highcri2-static,164,P-3m1,Ag|F,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9297999999999997,-3.531,-4.4608,True,False,-12.88414465,-3.2210361625,-6.55436595,-1.6385914875,-3.2210361625,-1.6385914875,-0.0,-0.0,,0.09948085250000016,False,3.962024,3.962023623795421,23.814717,90.0,90.0,120.00000314100791,323.75031943833613,
0.0,2dm-313,2dm-3670,mp-2330,bottom-up,Ta2Te3,Ta2 Te3,A2B3,Ta-Te,2,mp-2330_sub_round2highcri2-relax,11,P2_1/m,Ta|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-69.12616467,-6.912616466999999,-59.37652509,-5.937652509,-6.912616466999999,-5.937652509,-0.0,-0.0,0.07889784699999947,0.07252703500000024,False,3.57840453,10.339212023806592,23.996911878589536,108.58911376824678,90.0,90.0,841.5157006151264,
1.4229999999999998,2dm-314,2dm-3613,mp-20078,bottom-up,Si2O3,O3 Si2,A2B3,O-Si,2,mp-20078_sub_round2highcri2-static,14,P2_1/c,O|Si,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.4229999999999998,-1.4488,-2.8718,False,False,-142.68064464,-7.134032232,-136.95166602,-6.847583301,-7.134032232,-6.847583301,-0.0,-0.0,0.03188093999999886,0.5322987319999983,False,4.538101,6.569217770796308,25.59073788552526,94.13848678000696,90.0,90.0,760.9160360995728,
0.0,2dm-315,2dm-5074,mp-998972,bottom-up,HfAg,Ag1 Hf1,AB,Ag-Hf,2,mp-998972_sub_round2highcri2-static,129,P4/nmm,Ag|Hf,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-25.07519974,-6.268799935,-17.38853013,-4.3471325325,-6.268799935,-4.3471325325,-2.7e-06,-2.7e-06,0.3016257025,0.2425175424999999,False,3.086093,3.086093,24.42588,90.0,90.0,90.0,232.6313484571559,
0.0,2dm-316,2dm-4912,mp-9996,bottom-up,GeN2,Ge1 N2,AB2,Ge-N,2,mp-9996_sub_round2highcri2-relax,26,Pmc2_1,Ge|N,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-75.06627408,-6.25552284,-63.80236838,-5.316864031666666,-6.25552284,-5.316864031666666,-0.0381525,-0.0381525,0.0901779537499996,0.7897747411377782,False,2.91191906,9.0567354,25.607718,90.0,90.0,90.0,675.3390418794792,
6.1298,2dm-317,2dm-4965,mp-570418,bottom-up,YbCl2,Cl2 Yb1,AB2,Cl-Yb,2,mp-570418_sub_round2highcri2-relax,164,P-3m1,Cl|Yb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",6.1298,-0.6094,-6.7392,False,False,-12.64315777,-4.214385923333333,-10.28344485,-3.42781495,-4.214385923333333,-3.42781495,-0.0,-0.0,0.07097251333333299,0.013094285000000205,False,4.009258,4.009258624988042,23.554212,90.0,90.0,119.99999484332656,327.88934975993186,
0.0,2dm-318,2dm-4097,mp-667,bottom-up,B2Te,B2 Te1,AB2,B-Te,2,mp-667_sub_round2highcri2-relax,164,P-3m1,B|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-90.31701526,-3.3450746392592596,-86.24841254,-3.1943856496296297,-3.3450746392592596,-3.1943856496296297,0.001194,0.001194,,2.1547481329629625,False,11.065782380000002,11.065781830368957,23.56451,90.0,90.0,120.0000016344663,2498.925257751036,
1.9284999999999997,2dm-319,2dm-3502,mp-23273,bottom-up,SeF,F1 Se1,AB,F-Se,2,mp-23273_sub_round2highcri2-relax,2,P-1,F|Se,2,P-1,-1,triclinic,spglib,-P 1,1.9284999999999997,-2.4219,-4.3504,False,False,-57.09237511,-3.568273444375,-47.31506473,-2.957191545625,-3.568273444375,-2.957191545625,0.0,0.0,0.16672279249999988,0.1941104633398436,False,6.238462620264308,7.148159941072852,25.151299471098532,108.26489461654026,105.70480534170893,88.8717954760989,1022.7101083158658,
0.9478,2dm-320,2dm-4780,mp-9481,bottom-up,ReTe2,Re1 Te2,AB2,Re-Te,2,mp-9481_sub_round2highcri2-relax,2,P-1,Re|Te,2,P-1,-1,triclinic,spglib,-P 1,0.9478,-0.4714,-1.4192,False,False,-76.037077,-6.336423083333333,-64.17436569,-5.3478638075000005,-6.336423083333333,-5.3478638075000005,0.0,0.0,,0.06038493488888985,False,7.097620723014874,7.236269004059724,23.4531504188203,92.54682294493256,90.06715744336199,118.98912025447711,1052.2471787483846,
6.981299999999999,2dm-321,2dm-3780,mp-27975,bottom-up,NdF3,F3 Nd1,AB3,F-Nd,2,mp-27975_sub_round2highcri2-relax,59,Pmmn,F|Nd,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,6.981299999999999,-0.7948,-7.7761,True,False,-52.66343049,-6.58292881125,-44.73433477,-5.59179184625,-6.58292881125,-5.59179184625,-0.0,-0.0,,0.1141618379166669,False,3.60923966,7.20321971,24.388929,90.0,90.0,90.0,634.0669431942156,
0.0,2dm-322,2dm-4344,mp-7188,bottom-up,In2Ru,In2 Ru1,AB2,In-Ru,2,mp-7188_sub_round2highcri2-relax,123,P4/mmm,In|Ru,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.7630887,-4.587696233333333,-6.82681788,-2.27560596,-4.587696233333333,-2.27560596,0.5231031,0.5231031,0.2905357633333332,0.46394547222222204,False,3.1901461,3.1901461,22.696945,90.0,90.0,90.0,230.9875387299506,
2.0456000000000003,2dm-323,2dm-5005,mp-755066,bottom-up,Ga2O3,Ga2 O3,A2B3,Ga-O,2,mp-755066_sub_round2highcri2-relax,7,Pc,Ga|O,7,Pc,m,monoclinic,spglib,P -2yc,2.0456000000000003,-3.2535,-5.2991,False,False,-58.91635212,-5.891635212,-46.26449842,-4.626449842,-5.891635212,-4.626449842,0.0,0.0,0.1716192174999991,0.1440637699999998,False,3.1314421606754927,5.444351922116461,25.735537,90.0,90.0,109.47827405051795,413.6458314605937,
2.1365,2dm-324,2dm-3403,mp-1443,bottom-up,Ge3Cl8,Cl8 Ge3,A3B8,Cl-Ge,2,mp-1443_sub_round2highcri2-relax,1,P1,Cl|Ge,1,P1,1,triclinic,spglib,P 1,2.1365,-1.6259,-3.7624,False,False,-74.59910681,-3.390868491363636,-55.20613836,-2.5093699254545454,-3.390868491363636,-2.5093699254545454,0.0,0.0,,0.05642956477272776,False,6.060387683862823,6.945961293654787,33.61900166211161,78.46747768997925,85.60115236066576,89.8337474045798,1382.4317416922177,
6.6551,2dm-325,2dm-4717,mp-30031,bottom-up,SrF2,F2 Sr1,AB2,F-Sr,2,mp-30031_sub_round2highcri2-relax,164,P-3m1,F|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",6.6551,-0.6849,-7.34,False,False,-16.74194189,-5.580647296666666,-13.6922903,-4.564096766666666,-5.580647296666666,-4.564096766666666,0.0,0.0,0.05925065666666729,0.1813256033333328,False,3.88530005,3.8852996154819825,23.529845,90.0,90.0,120.00000378466,307.6088033675237,
2.535,2dm-326,2dm-4627,mp-720,bottom-up,InBr,Br1 In1,AB,Br-In,2,mp-720_sub_round2highcri2-static,57,Pbcm,Br|In,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,2.535,-0.4926,-3.0276,False,False,-22.64641898,-2.8308023725,-12.46881777,-1.55860222125,-2.8308023725,-1.55860222125,-0.0,-0.0,0.09202323000000012,0.034963257499999845,False,6.433954,6.47484,23.094001,90.0,90.0,90.0,962.0688934935346,
0.4899000000000001,2dm-327,2dm-4588,mp-9548,bottom-up,SbC,C1 Sb1,AB,C-Sb,2,mp-9548_sub_round2highcri2-relax,2,P-1,C|Sb,2,P-1,-1,triclinic,spglib,-P 1,0.4899000000000001,-0.731,-1.2209,False,False,-70.1720805,-5.847673375,-67.25065227,-5.6042210225,-5.847673375,-5.6042210225,-0.0,-0.0,0.05703117749999986,0.8283182537499991,False,3.424611809420111,9.725604314576463,25.21703068658275,75.89376778153674,81.32993445859033,79.84641279759819,796.6791522721664,
2.5968999999999998,2dm-329,,mp-558134,bottom-up,BBr,B1 Br1,AB,B-Br,2,mp-558134_sub_round2highcri2-relax,39,Aem2,B|Br,39,Aem2,mm2,orthorhombic,spglib,A 2 -2c,2.5968999999999998,-2.7343,-5.3312,False,False,-21.86207178,-2.7327589725,-20.83990112,-2.60498764,-2.7327589725,-2.60498764,0.0,0.0,0.0763821762500001,1.7748067052777774,False,7.36455079,7.40209296,23.140016,90.0,90.0,90.0,1261.4337645403969,
1.3468,2dm-330,2dm-3474,mp-2798,bottom-up,SnAs,As1 Sn1,AB,As-Sn,2,mp-2798_sub_round2highcri2-static,12,C2/m,As|Sn,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.3468,-1.3039,-2.6507,False,False,-52.38377722,-4.3653147683333335,-36.82818345,-3.0690152874999996,-4.3653147683333335,-3.0690152874999996,0.0,0.0,0.1013664533333336,0.03940215104166622,False,4.070951,12.200369876897707,24.75234263228271,90.73802281788028,90.0,99.60397519647269,1212.0434558788077,
0.0,2dm-331,2dm-3607,mp-28116,bottom-up,HfBr2,Br2 Hf1,AB2,Br-Hf,2,mp-28116_sub_round2highcri2-relax,164,P-3m1,Br|Hf,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.2973456,-5.432448533333333,-14.11352054,-4.704506846666667,-5.432448533333333,-4.704506846666667,-1.5e-06,-1.5e-06,0.07471031999999944,0.07412195055555593,False,3.40726919,3.4072691216196924,22.995423,90.0,90.0,120.0000005667897,231.19844868947345,
0.9657,2dm-332,2dm-3619,mp-17524,bottom-up,SiSb2,Sb2 Si1,AB2,Sb-Si,2,mp-17524_sub_round2highcri2-static,26,Pmc2_1,Sb|Si,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.9657,-0.7642,-1.7299,False,False,-53.19082309,-4.432568590833333,-47.70273811,-3.975228175833333,-4.432568590833333,-3.975228175833333,-0.0,-0.0,0.09748463541666652,0.12772775583333384,False,4.088303,11.228708,26.149775,90.0,90.0,90.0,1200.441000824867,
0.0,2dm-333,2dm-4588,mp-9548,bottom-up,PbN,N1 Pb1,AB,N-Pb,2,mp-9548_sub_round2highcri2-relax,2,P-1,N|Pb,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-61.35186611,-5.112655509166667,-47.82838723,-3.9856989358333332,-5.112655509166667,-3.9856989358333332,-1.9e-06,-1.9e-06,,0.7211107046433334,False,3.583291897325923,9.154700580531264,25.463176108231092,93.76732514708587,82.95314493065081,78.80876222075639,809.7754746891998,
0.0,2dm-334,2dm-3684,mp-28149,bottom-up,Sb9F2,F2 Sb9,A2B9,F-Sb,2,mp-28149_sub_round2highcri2-relax,11,P2_1/m,F|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-91.85134788,-4.175061267272728,-78.39345007,-3.5633386395454547,-4.175061267272728,-3.5633386395454547,2.2e-06,2.2e-06,0.0952118099999999,0.11680379136363594,False,4.24464483,12.660607083191907,34.93670443948967,92.43458514894787,90.0,90.0,1875.7961466344004,
1.9836999999999998,2dm-335,2dm-4040,mp-570219,bottom-up,BI3,B1 I3,AB3,B-I,2,mp-570219_sub_round2highcri2-relax,12,C2/m,B|I,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.9836999999999998,-1.818,-3.8017,False,False,-22.31466289,-2.78933286125,-19.82655031,-2.47831878875,-2.78933286125,-2.47831878875,0.0,0.0,0.09654471125000041,0.08350253374999994,False,5.726368530191083,9.061365930868387,23.447789487823915,81.82684311879315,63.261255822950524,71.58018713205333,1030.9048006489404,
1.4876999999999998,2dm-336,2dm-3642,mp-27356,bottom-up,SbO2,O2 Sb1,AB2,O-Sb,2,mp-27356_sub_round2highcri2-relax,59,Pmmn,O|Sb,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.4876999999999998,-2.2804,-3.7681,False,False,-70.62503926,-5.8854199383333325,-64.2869879,-5.357248991666666,-5.8854199383333325,-5.357248991666666,0.0,0.0,,0.16711407166666703,False,6.58758574,3.08974435,25.995831,90.0,90.0,90.0,529.1179956861299,
0.8624,2dm-337,2dm-4652,mp-570506,bottom-up,HfCl2,Cl2 Hf1,AB2,Cl-Hf,2,mp-570506_sub_round2highcri2-static,11,P2_1/m,Cl|Hf,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.8624,-1.3138,-2.1762,False,False,-36.18652543,-6.031087571666667,-31.9509679,-5.325161316666667,-6.031087571666667,-5.325161316666667,0.0,0.0,0.06411805416666638,0.04572631416666617,False,3.254112,6.098247018499743,24.4112815362229,90.97022091161652,90.0,90.0,484.3572660108526,
0.0,2dm-338,2dm-3401,mp-1009641,bottom-up,IrSe2,Ir1 Se2,AB2,Ir-Se,2,mp-1009641_sub_round2highcri2-static,164,P-3m1,Ir|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.36408462,-5.454694873333334,-13.94436162,-4.64812054,-5.454694873333334,-4.64812054,0.2269178,0.2269178,0.19709162666666735,0.1587990441666669,False,3.687324,3.687325144336745,22.656793,90.0,90.0,120.00000767632706,266.77907964893853,
1.6559,2dm-339,2dm-4985,mp-9254,bottom-up,Ga2Se5,Ga2 Se5,A2B5,Ga-Se,2,mp-9254_sub_round2highcri2-relax,12,C2/m,Ga|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.6559,-2.1159,-3.7718,False,False,-26.31337737,-3.75905391,-19.89140389,-2.841629127142857,-3.75905391,-2.841629127142857,-0.0,-0.0,0.08601985999999995,0.0175351746875001,False,3.81676206,7.762988120027384,24.09930472413704,97.28650433989922,89.99999997622514,104.23092873684624,686.1870980085325,
0.2511000000000001,2dm-340,2dm-4763,mvc-15980,bottom-up,SbCl4,Cl4 Sb1,AB4,Cl-Sb,2,mvc-15980_sub_round2highcri2-relax,6,Pm,Cl|Sb,6,Pm,m,monoclinic,spglib,P -2y,0.2511000000000001,-4.3688,-4.6199,False,False,,,-25.35024982,-2.535024982,,-2.535024982,-0.0,-0.0,-0.13656764600000004,,False,5.96405339874946,7.330050316670715,22.477023689227106,89.01146918962577,93.03394484917166,90.040156640023,981.1004537750151,
1.7508,2dm-341,2dm-3099,mp-10009,bottom-up,InS,In1 S1,AB,In-S,2,mp-10009_sub_round2highcri2-static,187,P-6m2,In|S,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.7508,-1.3699,-3.1207,False,False,-15.81653689,-3.9541342225,-11.10502671,-2.7762566775,-3.9541342225,-2.7762566775,0.0,0.0,0.06399762750000004,0,False,3.901461,3.9014609573923713,25.019273,90.0,90.0,120.00000884006904,329.8069582762708,
0.9350000000000005,2dm-6375,2dm-4050,mp-715574,bottom-up,CrO3,Cr1 O3,AB3,Cr-O,2,mp-715574_sub_round2highcri2-static,7,Pc,Cr|O,7,Pc,m,monoclinic,spglib,P -2yc,0.9350000000000005,-5.3549,-6.2899,False,False,-51.88123326,-6.4851541575,-43.91083642,-5.4888545525,-6.4851541575,-5.4888545525,-7.2e-06,-7.2e-06,,0.16593363343750145,True,4.808075,4.791028504208361,22.353677908270218,91.30752531432306,90.0,90.0,514.796850457067,
4.532500000000001,2dm-342,2dm-3521,mp-2632,bottom-up,BCl3,B1 Cl3,AB3,B-Cl,2,mp-2632_sub_round2highcri2-relax,26,Pmc2_1,B|Cl,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,4.532500000000001,-1.7258,-6.2583,False,False,-32.01973497,-4.00246687125,-29.69061461,-3.71132682625,-4.00246687125,-3.71132682625,-0.0,-0.0,0.06911916812499985,0.02419717375000019,False,7.018588,5.82374527,22.61305,90.0,90.0,90.0,924.2964036920854,
0.0,2dm-343,2dm-3640,mp-23194,bottom-up,YBr2,Br2 Y1,AB2,Br-Y,2,mp-23194_sub_round2highcri2-relax,123,P4/mmm,Br|Y,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-14.49259925,-4.830866416666667,-12.31878632,-4.106262106666667,-4.830866416666667,-4.106262106666667,1.3e-06,1.3e-06,0.08490010000000048,0.11777648749999958,False,3.535692,3.535692,23.801584,90.0,90.0,90.0,297.54640823974665,
1.9448,2dm-344,2dm-3561,mp-19921,bottom-up,SiO,O1 Si1,AB,O-Si,2,mp-19921_sub_round2highcri2-relax,129,P4/nmm,O|Si,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.9448,-1.8198,-3.7646,False,False,-24.89749331,-6.2243733275,-23.81120795,-5.9528019875,-6.2243733275,-5.9528019875,0.0,0.0,0.18836326000000003,1.0684635574999986,False,3.39963368,3.39963368,22.379159,90.0,90.0,90.0,258.64733509509784,
1.3354999999999997,2dm-345,2dm-4715,mp-665,bottom-up,SiS2,S2 Si1,AB2,S-Si,2,mp-665_sub_round2highcri2-relax,164,P-3m1,S|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.3354999999999997,-2.4441,-3.7796,False,False,-15.31600875,-5.10533625,-14.97291652,-4.990972173333334,-5.10533625,-4.990972173333334,-0.0,-0.0,0.06968388333333309,0.13372397833333416,False,3.30842529,3.30842598119695,23.192892,90.0,90.0,120.00000298762177,219.85091575413264,
3.1281,2dm-346,2dm-4627,mp-720,bottom-up,GaCl,Cl1 Ga1,AB,Cl-Ga,2,mp-720_sub_round2highcri2-relax,57,Pbcm,Cl|Ga,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,3.1281,-0.849,-3.9771,False,False,-24.88240672,-3.11030084,-14.20916235,-1.77614529375,-3.11030084,-1.77614529375,0.0,0.0,0.07833491125000003,0.09443397343749993,False,5.905698,5.9580354,23.094001,90.0,90.0,90.0,812.593780965766,
0.8456000000000001,2dm-347,2dm-3756,mp-21405,bottom-up,TlTe,Te1 Tl1,AB,Te-Tl,2,mp-21405_sub_round2highcri2-static,12,C2/m,Te|Tl,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.8456000000000001,-2.3415,-3.1871,False,False,-11.15236011,-2.7880900275,-5.77098979,-1.4427474475,-2.7880900275,-1.4427474475,0.0,0.0,0.32546101500000013,0.2043130618750002,False,4.484531285487926,6.268355525689812,23.39917607455519,76.12782946382802,78.84855365309426,68.97280122189126,591.8585300352509,
0.4563999999999999,2dm-348,2dm-5545,mp-30282,bottom-up,Y2Cl5,Cl5 Y2,A2B5,Cl-Y,2,mp-30282_sub_round2highcri2-relax,11,P2_1/m,Cl|Y,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.4563999999999999,-1.8106,-2.267,False,False,-74.40137426,-5.314383875714285,-65.32477464,-4.666055331428572,-5.314383875714285,-4.666055331428572,2.0009078,2.0009078,0.08228280428571377,0.03260979095238081,False,3.79271663,14.434754117496459,26.540869689638168,117.40231936853958,90.0,90.0,1289.9963738684608,
5.0827,2dm-349,2dm-4717,mp-30031,bottom-up,SrBr2,Br2 Sr1,AB2,Br-Sr,2,mp-30031_sub_round2highcri2-relax,164,P-3m1,Br|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",5.0827,-0.7672,-5.8499,False,False,-11.33938548,-3.7797951600000004,-9.39788741,-3.1326291366666665,-3.7797951600000004,-3.1326291366666665,-0.0,-0.0,0.07629724666666693,0.023725325833332978,False,4.544614,4.544613848970009,23.529845,90.0,90.0,120.00000109933035,420.8658454053228,
0.8523999999999998,2dm-350,2dm-3805,mp-28214,bottom-up,HfF3,F3 Hf1,AB3,F-Hf,2,mp-28214_sub_round2highcri2-static,2,P-1,F|Hf,2,P-1,-1,triclinic,spglib,-P 1,0.8523999999999998,-2.0994,-2.9518,False,False,-57.09054117,-7.13631764625,-48.62802095,-6.07850261875,-7.13631764625,-6.07850261875,0.0,0.0,,0.3085264184374994,False,5.26340465662721,5.930713081991152,23.036398361122536,88.43537755241563,68.6725495020401,55.88365572455174,539.8207078256635,
1.3646999999999996,2dm-351,2dm-4682,mp-569766,bottom-up,SeBr,Br1 Se1,AB,Br-Se,2,mp-569766_sub_round2highcri2-relax,12,C2/m,Br|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.3646999999999996,-2.9194,-4.2841,False,False,-21.14842877,-2.64355359625,-18.85611115,-2.35701389375,-2.64355359625,-2.35701389375,-0.0,-0.0,0.0687352187500001,0.011318066542969074,False,3.731223443402528,8.709965772820436,25.874360780644473,90.27871383042857,89.97478030286923,102.37233713048556,821.3476589336077,
0.5552000000000001,2dm-352,2dm-3805,mp-28214,bottom-up,ZrF3,F3 Zr1,AB3,F-Zr,2,mp-28214_sub_round2highcri2-relax,2,P-1,F|Zr,2,P-1,-1,triclinic,spglib,-P 1,0.5552000000000001,-2.8276,-3.3828,True,False,-54.22478549,-6.77809818625,-45.52479624,-5.69059953,-6.77809818625,-5.69059953,-0.0,-0.0,0.053298267499999774,0.19676231781249953,False,5.448347431507132,5.922343090249645,23.02764960551826,88.91793658579677,69.27004295692949,56.85981483083487,567.2374023328448,
0.3214999999999999,2dm-353,,mp-571279,bottom-up,TiCl2,Cl2 Ti1,AB2,Cl-Ti,2,mp-571279_sub_round2highcri2-relax,11,P2_1/m,Cl|Ti,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.3214999999999999,-2.001,-2.3225,False,False,-32.22595423,-5.3709923716666665,-27.32991518,-4.554985863333333,-5.3709923716666665,-4.554985863333333,0.0,0.0,0.06343422166666635,0,False,3.23797072,5.863742253083666,24.417029058210673,96.22953192351652,90.0,90.0,460.8595287135226,
2.8143000000000002,2dm-354,2dm-3582,mp-27979,bottom-up,YBr3,Br3 Y1,AB3,Br-Y,2,mp-27979_sub_round2highcri2-relax,59,Pmmn,Br|Y,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.8143000000000002,-1.9543,-4.7686,False,False,-37.6120317,-4.7015039625,-32.78531497,-4.09816437125,-4.7015039625,-4.09816437125,-0.0,-0.0,0.08410922624999984,0.058002686250000046,False,3.92178637,9.09482866,24.85506,90.0,90.0,90.0,886.5296605992789,
0.0,2dm-355,2dm-3743,mp-23313,bottom-up,TlP,P1 Tl1,AB,P-Tl,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,P|Tl,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-13.03363558,-3.258408895,-8.60048144,-2.15012036,-3.258408895,-2.15012036,0.0,0.0,0.28779629249999994,0.6449581522499996,False,4.77548131,4.77548131,23.942319,90.0,90.0,90.0,546.0098938165141,
0.5597000000000001,2dm-356,2dm-4097,mp-667,bottom-up,Al2Te,Al2 Te1,AB2,Al-Te,2,mp-667_sub_round2highcri2-relax,147,P-3,Al|Te,147,P-3,-3,trigonal,spglib,-P 3,0.5597000000000001,-1.3709,-1.9306,True,False,-86.30876132,-3.19662078962963,-74.49749364,-2.7591664311111113,-3.19662078962963,-2.7591664311111113,-0.0,-0.0,,0.599386168703703,False,12.020116840000004,12.020116681428837,23.56451,90.0,90.0,120.00000045350427,2948.535872355504,
0.0,2dm-358,2dm-4359,mp-341,bottom-up,GeBr4,Br4 Ge1,AB4,Br-Ge,2,mp-341_sub_round2highcri2-relax,123,P4/mmm,Br|Ge,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-12.28124715,-2.45624943,-8.29405072,-1.6588101439999998,-2.45624943,-1.6588101439999998,3e-06,3e-06,0.14385430400000043,0.4090537665,False,5.28024605,5.28024605,23.993582,90.0,90.0,90.0,668.9650201175734,
1.9867999999999997,2dm-359,2dm-5027,mp-632403,bottom-up,HgF2,F2 Hg1,AB2,F-Hg,2,mp-632403_sub_round2highcri2-relax,12,C2/m,F|Hg,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.9867999999999997,-5.0872,-7.074,True,False,-8.1481521,-2.7160507000000003,-4.45207476,-1.4840249200000002,-2.7160507000000003,-1.4840249200000002,0.0,0.0,,0.05823854666666639,False,3.629288191104743,3.626193313972409,22.739074284119123,85.91515157802701,85.02898301012883,63.697522149641784,267.08485260271544,
1.2813999999999997,2dm-360,2dm-4040,mp-570219,bottom-up,GaI3,Ga1 I3,AB3,Ga-I,2,mp-570219_sub_round2highcri2-static,12,C2/m,Ga|I,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.2813999999999997,-2.3351,-3.6165,False,False,-18.14111881,-2.26763985125,-11.00843771,-1.37605471375,-2.26763985125,-1.37605471375,0.0,0.0,0.08768317874999987,0.12936804062500018,False,7.035784736338655,7.032247910382568,23.222653351415488,84.96772032764733,79.90122051752552,59.98336135574054,979.478977720253,
0.0,2dm-361,,mp-611062,bottom-up,EuP2,Eu1 P2,AB2,Eu-P,2,mp-611062_sub_round2highcri2-relax,6,Pm,Eu|P,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-22.37286349,-7.457621163333333,-19.1011783,-6.367059433333334,-7.457621163333333,-6.367059433333334,6.9414547,6.9414547,,0.42351534966666726,False,3.54304773,4.823522069265719,23.17276892652544,93.0958023561952,90.0,90.0,395.44395806398495,
0.0,2dm-362,2dm-4972,mp-570136,bottom-up,AuF,Au1 F1,AB,Au-F,2,mp-570136_sub_round2highcri2-static,164,P-3m1,Au|F,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-11.81909698,-2.954774245,-6.53246367,-1.6331159175,-2.954774245,-1.6331159175,0.4836864,0.4836864,,0.2862877800000003,False,3.201144,3.2011453442257194,23.814717,90.0,90.0,120.00000677658682,211.34239811967262,
1.3243,2dm-363,2dm-4985,mp-9254,bottom-up,In2Se5,In2 Se5,A2B5,In-Se,2,mp-9254_sub_round2highcri2-relax,12,C2/m,In|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.3243,-2.1257,-3.45,False,False,-25.23417696,-3.6048824228571426,-19.0953545,-2.7279077857142857,-3.6048824228571426,-2.7279077857142857,-0.0,-0.0,0.09571127285714276,0.04657640492559567,False,3.98416661,8.195729428610235,24.129369851510756,100.94695068395127,90.0,104.06742597101692,749.4821891847341,
0.0,2dm-364,2dm-3106,mp-11687,bottom-up,NbS2,Nb1 S2,AB2,Nb-S,2,mp-11687_sub_round2highcri2-relax,12,C2/m,Nb|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-63.85905824,-7.095450915555556,-57.99391343,-6.443768158888889,-7.095450915555556,-6.443768158888889,4.1e-06,4.1e-06,0.09707492111111105,0.04041175611111125,False,3.3942759905513324,9.008390892961915,22.401165517669334,73.55405432446753,82.46442094865165,79.0107598077177,642.7196975233903,
1.1803000000000003,2dm-365,2dm-3628,mp-22849,bottom-up,Br3N,Br3 N1,AB3,Br-N,2,mp-22849_sub_round2highcri2-relax,162,P-31m,Br|N,162,P-31m,-3m,trigonal,spglib,-P 3 2,1.1803000000000003,-3.2975,-4.4778,False,False,-17.71521538,-2.2144019225,-15.81497303,-1.97687162875,-2.2144019225,-1.97687162875,0.0,0.0,,0.9954772094050002,False,5.98070273,5.98070286895404,23.649843,90.0,90.0,119.99999917612362,732.5939709288442,
0.7545,2dm-366,2dm-3768,mp-27734,bottom-up,WI3,I3 W1,AB3,I-W,2,mp-27734_sub_round2highcri2-relax,162,P-31m,I|W,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.7545,-1.6344,-2.3889,True,False,-34.33123133,-4.29140391625,-28.37650462,-3.5470630775,-4.29140391625,-3.5470630775,6.0057059,6.0057059,0.0923612416666666,0.08779704375000019,False,7.08894559,7.0889471553217405,22.87158,90.0,90.0,120.00000198171092,995.3828923300446,
0.0,2dm-367,2dm-3067,mp-12351,bottom-up,PrS3,Pr1 S3,AB3,Pr-S,2,mp-12351_sub_round2highcri2-relax,129,P4/nmm,Pr|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-42.90433384,-5.36304173,-40.75883871,-5.09485483875,-5.36304173,-5.09485483875,7e-07,7e-07,0.045780293750000034,0.06831429773437492,False,3.81611602,3.81588204,29.512958,90.0,90.0,90.0,429.76322564053334,
0.0,2dm-368,2dm-2995,mp-1201,bottom-up,S3N2,N2 S3,A2B3,N-S,2,mp-1201_sub_round2highcri2-relax,164,P-3m1,N|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-21.5107954,-4.30215908,-21.06811602,-4.213623204,-4.30215908,-4.213623204,-7.27e-05,-7.27e-05,0.04477715199999999,1.0829259816370005,False,2.69345677,2.693456491982738,29.271288,90.0,90.0,120.00001557317772,183.90450604187996,
2.14,2dm-369,2dm-4763,mvc-15980,bottom-up,PCl4,Cl4 P1,AB4,Cl-P,2,mvc-15980_sub_round2highcri2-relax,1,P1,Cl|P,1,P1,1,triclinic,spglib,P 1,2.14,-3.0085,-5.1485,False,False,,,-28.30830962,-2.830830962,,-2.830830962,0.0,0.0,,,False,6.589877183903569,7.568106092039828,23.449188920645202,105.10506844855792,108.29159135946189,87.85327647817519,1070.7683263311103,
0.1875,2dm-370,2dm-3847,mp-605,bottom-up,HfS5,Hf1 S5,AB5,Hf-S,2,mp-605_sub_round2highcri2-relax,59,Pmmn,Hf|S,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.1875,-3.3259,-3.5134,True,False,-69.06102325,-5.755085270833334,-65.51109358,-5.459257798333333,-5.755085270833334,-5.459257798333333,-0.0,-0.0,0.07334004833333463,0,False,3.50794054,11.6604946,25.378499,90.0,90.0,90.0,1038.0902879629105,
1.1319,2dm-371,2dm-3403,mp-1443,bottom-up,Si3Cl8,Cl8 Si3,A3B8,Cl-Si,2,mp-1443_sub_round2highcri2-relax,1,P1,Cl|Si,1,P1,1,triclinic,spglib,P 1,1.1319,-3.0462,-4.1781,False,False,-79.38809757,-3.6085498895454546,-72.07549863,-3.2761590286363638,-3.6085498895454546,-3.2761590286363638,2.0057486,2.0057486,0.03588619409090876,0.3478963672727269,False,6.925709003113979,10.440638956576848,33.12248722916779,94.30671789692174,87.05606854193591,86.3139281378455,2379.5425927533265,
0.0,2dm-372,2dm-4342,mp-554340,bottom-up,WCl2,Cl2 W1,AB2,Cl-W,2,mp-554340_sub_round2highcri2-static,166,R-3m,Cl|W,166,R-3m,2/m,trigonal,spglib,"-R 3 2""",0.0,,,False,True,-34.15049386,-5.691748976666666,-29.55916368,-4.92652728,-5.691748976666666,-4.92652728,-5.3e-06,-5.3e-06,-0.159417583333334,0.5522754992592596,False,3.104916,5.386863048978412,21.21585875661254,84.71855548354543,90.0,90.0,353.34480413564904,
1.3662999999999998,2dm-373,2dm-4801,mp-628773,bottom-up,SiS,S1 Si1,AB,S-Si,2,mp-628773_sub_round2highcri2-relax,59,Pmmn,S|Si,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.3662999999999998,-2.0447,-3.411,False,False,-19.08033305,-4.7700832625,-18.64219175,-4.6605479375,-4.7700832625,-4.6605479375,-0.0,-0.0,0.07699036500000034,0.5155535312500001,False,3.30336579,5.50051585,21.993132,90.0,90.0,90.0,399.61995645463423,
1.475,2dm-374,2dm-3530,mp-1943,bottom-up,BTe,B1 Te1,AB,B-Te,2,mp-1943_sub_round2highcri2-relax,187,P-6m2,B|Te,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.475,-0.013,-1.488,False,False,-18.82855527,-4.7071388175,-17.93615344,-4.48403836,-4.7071388175,-4.48403836,-0.0,-0.0,0.0559017750000006,0.20333204416666728,False,3.56878971,3.5687900704085136,24.817356,90.0,90.0,120.00000583579279,273.7335795839738,
5.7191,2dm-375,2dm-4717,mp-30031,bottom-up,BaCl2,Ba1 Cl2,AB2,Ba-Cl,2,mp-30031_sub_round2highcri2-static,164,P-3m1,Ba|Cl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",5.7191,-0.564,-6.2831,False,False,-12.9523174,-4.317439133333333,-11.08069753,-3.6935658433333334,-4.317439133333333,-3.6935658433333334,0.0,0.0,0.08270858999999975,0.11348736333333331,False,4.764687,4.764686764651901,23.529845,90.0,90.0,119.99999469126055,462.61366020142134,
0.0,2dm-376,2dm-4359,mp-341,bottom-up,CBr4,Br4 C1,AB4,Br-C,2,mp-341_sub_round2highcri2-relax,123,P4/mmm,Br|C,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-10.08951762,-2.0179035240000003,-8.78839197,-1.7576783939999998,-2.0179035240000003,-1.7576783939999998,1.821724,1.821724,0.30183565599999995,1.1301526964999997,False,4.83276061,4.83276061,23.993582,90.0,90.0,90.0,560.3839066445429,
1.4503000000000001,2dm-377,2dm-5503,mp-7542,bottom-up,SnN3,N3 Sn1,AB3,N-Sn,2,mp-7542_sub_round2highcri2-relax,164,P-3m1,N|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.4503000000000001,-0.9479,-2.3982,False,False,-52.21972382,-6.5274654775,-46.30448019,-5.78806002375,-6.5274654775,-5.78806002375,-0.0,-0.0,-0.006592744999999844,0.43923802446500115,False,5.40937823,5.409378378503364,21.405434,90.0,90.0,120.00000549649711,542.4370619556632,
0.0,2dm-378,2dm-5075,mp-971787,bottom-up,NbI2,I2 Nb1,AB2,I-Nb,2,mp-971787_sub_round2highcri2-relax,164,P-3m1,I|Nb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-13.64870802,-4.549569340000001,-11.07258969,-3.6908632299999997,-4.549569340000001,-3.6908632299999997,2.9e-06,2.9e-06,,0.3191344619047616,False,3.69966882,3.6996698364030265,22.903114,90.0,90.0,120.000008794603,271.4881925664722,
2.1968999999999994,2dm-379,2dm-3628,mp-22849,bottom-up,PBr3,Br3 P1,AB3,Br-P,2,mp-22849_sub_round2highcri2-relax,162,P-31m,Br|P,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.1968999999999994,-2.2682,-4.4651,False,False,-22.45643373,-2.80705421625,-20.57629232,-2.57203654,-2.80705421625,-2.57203654,-0.0,-0.0,0.1763925999999998,0.1572952943749999,False,6.4721485,6.472147723399962,23.649843,90.0,90.0,119.99999885818258,857.937781136318,
1.3521,2dm-380,2dm-3706,mp-23162,bottom-up,TiF2,F2 Ti1,AB2,F-Ti,2,mp-23162_sub_round2highcri2-relax,187,P-6m2,F|Ti,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.3521,-2.0824,-3.4345,False,False,-20.20357679,-6.734525596666667,-16.64447859,-5.5481595299999995,-6.734525596666667,-5.5481595299999995,-0.0,-0.0,0.04983093333333333,0.12632976259259188,False,2.84854534,2.8485456705863412,23.440981,90.0,90.0,119.99999616095047,164.72243541716244,
0.20489999999999986,2dm-381,2dm-3571,mp-19932,bottom-up,B4S3,B4 S3,A3B4,B-S,2,mp-19932_sub_round2highcri2-static,31,Pmn2_1,B|S,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.20489999999999986,-1.9811,-2.186,False,False,-74.48240801,-5.320172000714286,-74.72754259,-5.337681613571428,-5.320172000714286,-5.337681613571428,0.0,0.0,0.1563484378571438,0.5716575611309525,False,3.022708,8.309929,20.070461,90.0,90.0,90.0,504.13965119874933,
0.0,2dm-382,2dm-3640,mp-23194,bottom-up,YCl2,Cl2 Y1,AB2,Cl-Y,2,mp-23194_sub_round2highcri2-relax,123,P4/mmm,Cl|Y,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-15.84032651,-5.280108836666667,-13.72198748,-4.573995826666667,-5.280108836666667,-4.573995826666667,-1.1e-06,-1.1e-06,0.07879595666666717,0.14925898055555553,False,3.37928658,3.37928658,23.801584,90.0,90.0,90.0,271.80404000769965,
0.0,2dm-383,2dm-5517,mp-7655,bottom-up,BeGe2,Be1 Ge2,AB2,Be-Ge,2,mp-7655_sub_round2highcri2-relax,164,P-3m1,Be|Ge,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-11.55488509,-3.8516283633333335,-5.79632713,-1.9321090433333332,-3.8516283633333335,-1.9321090433333332,-0.0047793,-0.0047793,,0.4777392516666672,False,2.8243277200000003,2.824328456036322,24.664279,90.0,90.0,120.00000087470295,170.38420905440415,
0.5543,2dm-384,2dm-4255,mp-399,bottom-up,PdSe2,Pd1 Se2,AB2,Pd-Se,2,mp-399_sub_round2highcri2-relax,164,P-3m1,Pd|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.5543,-2.823,-3.3773,False,False,-12.881576,-4.293858666666667,-10.24645789,-3.4154859633333334,-4.293858666666667,-3.4154859633333334,0.0,0.0,0.15002279666666674,0.04156299666666641,False,3.71052443,3.7105235461089374,22.725334,90.0,90.0,120.00000779083719,270.96385330124707,
3.7293000000000003,2dm-385,2dm-3779,mp-1582,bottom-up,P2O3,O3 P2,A2B3,O-P,2,mp-1582_sub_round2highcri2-static,7,Pc,O|P,7,Pc,m,monoclinic,spglib,P -2yc,3.7293000000000003,-0.1352,-3.8645,True,False,-66.7377031,-6.67377031,-63.63392886,-6.363392886,-6.67377031,-6.363392886,-0.0,-0.0,0.04126264649999989,0.09289090470476058,False,4.502070845313076,4.950133366400747,23.935017,90.0,90.0,90.63687286556984,533.3792726331858,
0.007399999999999629,2dm-386,2dm-5500,mp-28500,bottom-up,US5,S5 U1,AB5,S-U,2,mp-28500_sub_round2highcri2-relax,4,P2_1,S|U,4,P2_1,2,monoclinic,spglib,P 2yb,0.007399999999999629,-2.2042,-2.2116,False,False,-71.36635054,-5.947195878333333,-67.31836714,-5.609863928333334,-5.947195878333333,-5.609863928333334,4.032506,4.032506,0.09929142208333275,0,False,3.857700908438904,8.64581329,29.452600198551572,90.0,92.61350726871031,90.0,981.3096746882046,
0.45780000000000004,2dm-387,,mvc-15221,bottom-up,Te5As2,As2 Te5,A2B5,As-Te,2,mvc-15221_sub_round2highcri2-relax,14,P2_1/c,As|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.45780000000000004,-0.4278,-0.8856,False,False,-97.06266229,-3.466523653214286,-86.8926884,-3.1033103,-3.466523653214286,-3.1033103,0.0,0.0,,0.11969583964285713,False,9.43990459,7.251722713075946,32.115315811360134,97.01368248810186,90.0,90.0,2182.0211433153304,
1.5937999999999999,2dm-388,2dm-4306,mp-582549,bottom-up,Al2Se5,Al2 Se5,A2B5,Al-Se,2,mp-582549_sub_round2highcri2-relax,1,P1,Al|Se,1,P1,1,triclinic,spglib,P 1,1.5937999999999999,-1.7544,-3.3482,False,False,-29.10158066,-4.157368665714285,-26.83328869,-3.8333269557142855,-4.157368665714285,-3.8333269557142855,-0.0,-0.0,0.08370950214285733,0.007296350401786,False,3.8194829865784223,7.635484212716236,24.090906269464735,88.68566275792097,88.38032432353893,75.48600173782705,679.7928586160709,
0.0,2dm-389,2dm-5120,mp-30428,bottom-up,SrAu,Au1 Sr1,AB,Au-Sr,2,mp-30428_sub_round2highcri2-relax,191,P6/mmm,Au|Sr,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-11.74847244,-2.93711811,-5.49719089,-1.3742977225,-2.93711811,-1.3742977225,0.1144372,0.1144372,,0.32618325999999964,False,4.78134083,4.781340712377708,24.159589,90.0,90.0,120.00000074458545,478.3211285991217,
0.49289999999999967,2dm-390,2dm-3697,mp-23174,bottom-up,MnBr3,Br3 Mn1,AB3,Br-Mn,2,mp-23174_sub_round2highcri2-relax,164,P-3m1,Br|Mn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.49289999999999967,-4.747,-5.2399,True,False,-99.13332463,-4.130555192916667,-76.01549453,-3.167312272083333,-4.130555192916667,-3.167312272083333,24.0040954,24.0040954,0.11042851624999983,0,False,12.18654172,12.186541448242176,26.856058,90.0,90.0,120.00000073767251,3454.091549263047,
1.1394000000000002,2dm-6376,2dm-3045,mp-1078500,bottom-up,SnTe,Sn1 Te1,AB,Sn-Te,2,mp-1078500_sub_round2highcri2-relax,39,Aem2,Sn|Te,39,Aem2,mm2,orthorhombic,spglib,A 2 -2c,1.1394000000000002,-0.5836,-1.723,False,False,-15.17699938,-3.794249845,-9.70346357,-2.4258658925,-3.794249845,-2.4258658925,0.0,0.0,,0.06720802500000023,False,4.568065871720945,4.568065736902851,22.84119106063064,89.76945959892795,89.76945960910398,89.91620981139461,476.6240623960882,
0.0,2dm-392,2dm-5639,mp-583234,bottom-up,As4Cl,As4 Cl1,AB4,As-Cl,2,mp-583234_sub_round2highcri2-relax,10,P2/m,As|Cl,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-84.64774299,-4.2323871495,-79.84164411,-3.9920822055,-4.2323871495,-3.9920822055,-3.2e-06,-3.2e-06,0.07545429650000024,0.05413518916666682,False,3.71940881,11.243452279299843,33.72047734713451,92.48485562956216,90.0,90.0,1408.830541757677,
1.0013999999999998,2dm-393,2dm-4253,mp-484,bottom-up,Sb2S3,S3 Sb2,A2B3,S-Sb,2,mp-484_sub_round2highcri2-relax,11,P2_1/m,S|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.0013999999999998,-1.8319,-2.8333,False,False,-43.36848003,-4.336848003,-40.83354793,-4.083354793,-4.336848003,-4.083354793,0.0,0.0,0.09731442300000026,0.04453380100000004,False,3.88836191,9.7659461080912,26.23378498074335,97.80562365442023,90.0,90.0,986.9593172642925,
0.40480000000000005,2dm-394,,mvc-15221,bottom-up,Bi2Se5,Bi2 Se5,A2B5,Bi-Se,2,mvc-15221_sub_round2highcri2-relax,14,P2_1/c,Bi|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.40480000000000005,-1.5574,-1.9622,True,False,-104.29687093,-3.7248882475,-84.80262884,-3.0286653157142855,-3.7248882475,-3.0286653157142855,-0.0,-0.0,0.08990086964285737,0.15594044718749966,False,9.13427563,7.117912145196715,32.110272505292464,98.82582626163502,90.0,90.0,2062.9927374448775,
1.1373999999999997,2dm-395,2dm-4912,mp-9996,bottom-up,As2C,As2 C1,AB2,As-C,2,mp-9996_sub_round2highcri2-relax,26,Pmc2_1,As|C,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.1373999999999997,-1.1504,-2.2878,False,False,-67.33986318,-5.611655265,-65.43740799,-5.4531173325,-5.611655265,-5.4531173325,0.0,0.0,0.06257785500000068,0.5684657658333343,False,3.29761055,9.28056873,25.607718,90.0,90.0,90.0,783.690954030682,
0.0,2dm-396,2dm-4793,mvc-14582,bottom-up,MoCl4,Cl4 Mo1,AB4,Cl-Mo,2,mvc-14582_sub_round2highcri2-relax,2,P-1,Cl|Mo,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-43.86528135,-4.386528135,-37.41353226,-3.7413532259999998,-4.386528135,-3.7413532259999998,3.9981085,3.9981085,,0.07924183038888888,False,5.840736077882623,6.693145552807798,23.22358085121331,109.31011600717275,93.44206352666967,89.9496464143699,855.083059984931,
0.8510999999999997,2dm-397,2dm-3868,mp-568301,bottom-up,PF3,F3 P1,AB3,F-P,2,mp-568301_sub_round2highcri2-relax,69,Fmmm,F|P,69,Fmmm,mmm,orthorhombic,spglib,-F 2 2,0.8510999999999997,-4.5031,-5.3542,True,False,-37.10469222,-4.6380865275,-31.38050116,-3.922562645,-4.6380865275,-3.922562645,-0.0,-0.0,,0.4269127729404758,False,4.851284139088086,4.8512838010826576,23.398654659626832,97.79622059367387,97.79622020091979,126.21701062742059,423.83377940725154,
1.8219000000000003,2dm-398,2dm-5760,mp-27747,bottom-up,PtCl2,Cl2 Pt1,AB2,Cl-Pt,2,mp-27747_sub_round2highcri2-relax,14,P2_1/c,Cl|Pt,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.8219000000000003,-2.8339,-4.6558,False,False,-43.06755616,-3.5889630133333337,-33.25846394,-2.7715386616666664,-3.5889630133333337,-2.7715386616666664,0.0,0.0,0.10829655833333351,0.03194237111111109,False,6.27059166419207,7.68071339,26.182574262851382,90.0,100.10217374065445,90.0,1241.471094703163,
1.7258999999999998,2dm-399,2dm-4169,mp-620029,bottom-up,WI2,I2 W1,AB2,I-W,2,mp-620029_sub_round2highcri2-relax,127,P4/mbm,I|W,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,1.7258999999999998,-1.5051,-3.231,True,False,-198.81177117,-5.522549199166666,-167.35362181,-4.648711716944444,-5.522549199166666,-4.648711716944444,-0.0,-0.0,0.09035368027777846,0,False,12.65728084,12.66451457,28.499749,90.0,90.0,90.0,4568.461817142991,
0.5493999999999999,2dm-400,2dm-3906,mp-569756,bottom-up,ZrF3,F3 Zr1,AB3,F-Zr,2,mp-569756_sub_round2highcri2-relax,12,C2/m,F|Zr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.5493999999999999,-3.0087,-3.5581,True,False,-54.24318389,-6.78039798625,-45.53382848,-5.69172856,-6.78039798625,-5.69172856,-0.0006095,-0.0006095,,0.19446251781250012,False,5.4471277322502765,5.447127537222351,22.911425353161736,91.83424782976442,91.83425852815814,113.88003941434947,620.543448306578,
0.005399999999999849,2dm-401,2dm-4138,mp-540922,bottom-up,MoS3,Mo1 S3,AB3,Mo-S,2,mp-540922_sub_round2highcri2-relax,14,P2_1/c,Mo|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.005399999999999849,-2.6048,-2.6102,True,False,-199.29833323,-6.2280729134375,-182.33640259,-5.6980125809375,-6.2280729134375,-5.6980125809375,-5e-07,-5e-07,0.08250342437500002,0.06532146679687578,False,9.716588420876837,9.92151909228681,24.476045854498807,104.76019116105559,90.00144058957083,90.00015707720306,2281.7076476845673,
2.2382999999999997,2dm-402,2dm-4755,mp-909,bottom-up,S3N2,N2 S3,A2B3,N-S,2,mp-909_sub_round2highcri2-relax,31,Pmn2_1,N|S,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.2382999999999997,-1.2067,-3.445,False,False,-52.12408806,-5.212408806,-50.6862913,-5.06862913,-5.212408806,-5.06862913,0.0,0.0,0.05380712350000039,0.1726762556370014,False,4.043125175313852,8.928895002879695,23.079365,90.0,90.0,90.00438298184179,833.1798488687427,
0.0,2dm-403,2dm-4320,mp-31007,bottom-up,Tb5Cl8,Cl8 Tb5,A5B8,Cl-Tb,2,mp-31007_sub_round2highcri2-relax,10,P2/m,Cl|Tb,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-61.02022645,-4.693863573076923,-49.41705234,-3.8013117184615384,-4.693863573076923,-3.8013117184615384,0.5005828,0.5005828,0.10861393384615381,0.08203688094017014,False,3.80631192,13.280194216731989,26.18179723444392,92.43801988137194,90.0,90.0,1322.2542299252618,
1.6616,2dm-404,2dm-3669,mp-20878,bottom-up,SiO,O1 Si1,AB,O-Si,2,mp-20878_sub_round2highcri2-relax,57,Pbcm,O|Si,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,1.6616,-2.4161,-4.0777,True,False,-51.12611818,-6.3907647725,-48.93371575,-6.11671446875,-6.3907647725,-6.11671446875,0.0,0.0,0.06712603875000056,0.9020721124999991,False,5.71182913,4.8945488,22.719659,90.0,90.0,90.0,635.1695628493303,
0.0,2dm-405,2dm-3244,mp-1009834,bottom-up,In2Fe,Fe1 In2,AB2,Fe-In,2,mp-1009834_sub_round2highcri2-relax,123,P4/mmm,Fe|In,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-12.53192391,-4.17730797,-4.9234761,-1.6411587,-4.17730797,-1.6411587,2.5339617,2.5339617,0.1960129633333334,0.4592231533333324,False,3.14355545,3.14355545,24.879994,90.0,90.0,90.0,245.8626294849054,
3.0876,2dm-406,2dm-3868,mp-568301,bottom-up,AsF3,As1 F3,AB3,As-F,2,mp-568301_sub_round2highcri2-relax,12,C2/m,As|F,12,C2/m,2/m,monoclinic,spglib,-C 2y,3.0876,-3.4734,-6.561,True,False,-35.47655415,-4.43456926875,-29.3166035,-3.6645754375,-4.43456926875,-3.6645754375,-0.0,-0.0,0.043855095000000066,0.2899298837500002,False,5.239329146781955,5.239329112788875,23.585391426630782,101.63444422545791,101.63444418368519,105.31093674666722,588.9346275318287,
1.6009999999999998,2dm-407,2dm-4801,mp-628773,bottom-up,TePb,Pb1 Te1,AB,Pb-Te,2,mp-628773_sub_round2highcri2-relax,59,Pmmn,Pb|Te,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.6009999999999998,-1.1586,-2.7596,False,False,-14.72235511,-3.6805887775,-9.38810766,-2.347026915,-3.6805887775,-2.347026915,0.0,0.0,0.14916426750000022,0.1531078524999998,False,4.28611299,6.62935301,21.993132,90.0,90.0,90.0,624.9162847082838,
4.571300000000001,2dm-408,2dm-5027,mp-632403,bottom-up,ZnF2,F2 Zn1,AB2,F-Zn,2,mp-632403_sub_round2highcri2-relax,115,P-4m2,F|Zn,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,4.571300000000001,-3.5389,-8.1102,False,False,-11.53671636,-3.84557212,-7.24497559,-2.4149918633333334,-3.84557212,-2.4149918633333334,0.0,0.0,0.10242781333333317,0.14311122333333337,False,3.348472849699787,3.345449686925038,22.750577166437967,89.40837123898679,89.61655631582745,89.6929992608138,254.83246143104884,
0.0,2dm-409,2dm-3244,mp-1009834,bottom-up,In2Os,In2 Os1,AB2,In-Os,2,mp-1009834_sub_round2highcri2-relax,123,P4/mmm,In|Os,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-14.67584944,-4.8919498133333335,-7.89565731,-2.63188577,-4.8919498133333335,-2.63188577,-1.7e-06,-1.7e-06,0.31099252333333327,0.6645652650000002,False,2.96263114,2.96263114,28.065183,90.0,90.0,90.0,246.3332547447347,
0.2843,2dm-410,2dm-4253,mp-484,bottom-up,P2Se3,P2 Se3,A2B3,P-Se,2,mp-484_sub_round2highcri2-relax,11,P2_1/m,P|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.2843,-2.2018,-2.4861,False,False,-42.27707402,-4.227707402,-40.62751477,-4.062751477,-4.227707402,-4.062751477,0.0,0.0,0.094315119,0.09179264928124997,False,3.61332054,9.44377116969607,26.23393870938654,93.00760697917609,90.0,90.0,893.9574030885974,
1.0631,2dm-411,,mvc-15779,bottom-up,VCl5,Cl5 V1,AB5,Cl-V,2,mvc-15779_sub_round2highcri2-relax,1,P1,Cl|V,1,P1,1,triclinic,spglib,P 1,1.0631,-3.9624,-5.0255,False,False,,,-39.99340681,-3.3327839008333338,,-3.3327839008333338,2.9e-06,2.9e-06,0.06670372166666638,,False,5.752393055291181,10.069913132417946,24.745988522948792,137.02568928815458,91.20432099325573,90.76623091740367,976.0470789982136,
0.0,2dm-412,2dm-3615,mp-1863,bottom-up,BiC,Bi1 C1,AB,Bi-C,2,mp-1863_sub_round2highcri2-relax,2,P-1,Bi|C,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-66.27674841,-5.5230623675,-55.96631847,-4.6638598725,-5.5230623675,-4.6638598725,-0.0,-0.0,0.06910420666666717,1.0381710912499997,False,3.6064535776982596,10.129324101921988,24.950948315290127,76.98470173309477,82.20438621583378,79.73799215102899,869.511585767074,
0.0,2dm-413,2dm-3684,mp-28149,bottom-up,As9Cl2,As9 Cl2,A2B9,As-Cl,2,mp-28149_sub_round2highcri2-relax,11,P2_1/m,As|Cl,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-93.9635001,-4.271068186363636,-88.81915994,-4.037234542727273,-4.271068186363636,-4.037234542727273,3.9e-06,3.9e-06,0.06979108863636352,0.04923126287878876,False,3.725896,11.27808292373509,34.94826922055195,88.79574917924558,90.0,90.0,1468.2355993761976,
2.0287,2dm-414,2dm-3775,mp-557835,bottom-up,GaI,Ga1 I1,AB,Ga-I,2,mp-557835_sub_round2highcri2-relax,99,P4mm,Ga|I,99,P4mm,4mm,tetragonal,spglib,P 4 -2,2.0287,-2.9553,-4.984,True,False,,,-1.46026419,-0.730132095,,-0.730132095,-0.0,-0.0,0.6191982699999999,,False,4.57154411,4.57154411,22.485034,90.0,90.0,90.0,469.9150752009865,
0.38519999999999976,2dm-415,2dm-3403,mp-1443,bottom-up,C3Cl8,C3 Cl8,A3B8,C-Cl,2,mp-1443_sub_round2highcri2-static,1,P1,C|Cl,1,P1,1,triclinic,spglib,P 1,0.38519999999999976,-1.8586,-2.2438,True,False,-79.14985443,-3.5977206559090913,-73.60074292,-3.3454883145454546,-3.5977206559090913,-3.3454883145454546,2.004953,2.004953,,0.39554732465909126,False,6.686280192744767,5.833935868348057,32.9862031984796,109.01142254063646,88.41993897853519,88.1584076035606,1214.9046822868836,
0.4243999999999999,2dm-416,2dm-2995,mp-1201,bottom-up,P2Se3,P2 Se3,A2B3,P-Se,2,mp-1201_sub_round2highcri2-relax,164,P-3m1,P|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.4243999999999999,-0.6572,-1.0816,False,False,-20.85756233,-4.171512466,-20.25474936,-4.050949872,-4.171512466,-4.050949872,0.0,0.0,0.05916775399999974,0.14798758528124978,False,3.65958031,3.659580424998517,23.614123,90.0,90.0,119.99998983089722,273.8829994242759,
0.0,2dm-417,2dm-3743,mp-23313,bottom-up,GaSb,Ga1 Sb1,AB,Ga-Sb,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,Ga|Sb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-14.07477852,-3.51869463,-7.78475669,-1.9461891725,-3.51869463,-1.9461891725,0.0,0.0,0.1452314874999998,0.22305411500000005,False,4.26209636,4.26209636,23.942319,90.0,90.0,90.0,434.92336695751123,
1.2330000000000005,2dm-418,2dm-3642,mp-27356,bottom-up,NO2,N1 O2,AB2,N-O,2,mp-27356_sub_round2highcri2-relax,31,Pmn2_1,N|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.2330000000000005,-4.6716,-5.9046,False,False,-73.48417131,-6.123680942499999,-66.96728251,-5.580606875833333,-6.123680942499999,-5.580606875833333,0.0,0.0,-0.01153399458333304,0.17392982527777878,False,5.17320212,4.8089382,25.995831,90.0,90.0,90.0,646.7141268177786,
7.6204,2dm-419,2dm-5828,mp-23309,bottom-up,YF3,F3 Y1,AB3,F-Y,2,mp-23309_sub_round2highcri2-relax,162,P-31m,F|Y,162,P-31m,-3m,trigonal,spglib,-P 3 2,7.6204,-0.964,-8.5844,True,False,-55.79122086,-6.9739026075,-47.1692017,-5.8961502125,-6.9739026075,-5.8961502125,-0.0,-0.0,0.0520959224999995,0.15734706687499944,False,6.161698680000001,6.161698928254294,22.872045,90.0,90.0,119.9999924185765,752.0324702116363,
0.0,2dm-420,2dm-3244,mp-1009834,bottom-up,Ga2Os,Ga2 Os1,AB2,Ga-Os,2,mp-1009834_sub_round2highcri2-relax,123,P4/mmm,Ga|Os,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-15.99227472,-5.33075824,-8.81074327,-2.936914423333333,-5.33075824,-2.936914423333333,-0.0010699,-0.0010699,0.5977561533333335,0.6657928316666677,False,3.09080071,3.09080071,23.335725,90.0,90.0,90.0,222.92732505077927,
0.09630000000000027,2dm-421,2dm-4136,mp-762,bottom-up,NiSe2,Ni1 Se2,AB2,Ni-Se,2,mp-762_sub_round2highcri2-relax,164,P-3m1,Ni|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.09630000000000027,-2.5866,-2.6829,False,False,-13.45074674,-4.483582246666667,-9.66942341,-3.223141136666667,-4.483582246666667,-3.223141136666667,-6e-07,-6e-07,0.13645221666666618,0.008563073333332838,False,3.53188522,3.5318856139587353,22.456841,90.0,90.0,120.00000567619864,242.60094155036913,
0.8101999999999998,2dm-422,2dm-4755,mp-909,bottom-up,Sb2Te3,Sb2 Te3,A2B3,Sb-Te,2,mp-909_sub_round2highcri2-relax,7,Pc,Sb|Te,7,Pc,m,monoclinic,spglib,P -2yc,0.8101999999999998,-1.5041,-2.3143,False,False,-35.5732424,-3.55732424,-30.16700861,-3.016700861,-3.55732424,-3.016700861,-0.0,-0.0,,1.1239149680000002,False,4.5475208038397605,13.9363575837221,23.079365,90.0,90.0,89.9626269988822,1462.6746641983593,
0.9813999999999998,2dm-423,,mp-569578,bottom-up,VCl5,Cl5 V1,AB5,Cl-V,2,mp-569578_sub_round2highcri2-relax,2,P-1,Cl|V,2,P-1,-1,triclinic,spglib,-P 1,0.9813999999999998,-3.6966,-4.678,False,False,-48.05619379,-4.004682815833333,-40.43393876,-3.3694948966666662,-4.004682815833333,-3.3694948966666662,9e-07,9e-07,0.06625445833333377,0.01092397416666735,False,5.945961271357438,6.438851558544493,31.50928467681268,103.46970919615903,66.63004481449973,63.037058045756446,852.1793969187104,
0.0,2dm-424,2dm-3606,mp-28306,bottom-up,ReCl2,Cl2 Re1,AB2,Cl-Re,2,mp-28306_sub_round2highcri2-relax,164,P-3m1,Cl|Re,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.25423128,-5.08474376,-12.74255844,-4.24751948,-5.08474376,-4.24751948,1.0031666,1.0031666,0.07869262666666632,0.8916278949999992,False,3.46956402,3.46956377632084,23.003991,90.0,90.0,120.00000232330125,239.819001780345,
0.0,2dm-425,2dm-3033,mp-11675,bottom-up,TaS2,S2 Ta1,AB2,S-Ta,2,mp-11675_sub_round2highcri2-relax,12,C2/m,S|Ta,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-69.57770206,-7.730855784444444,-64.27572706,-7.141747451111111,-7.730855784444444,-7.141747451111111,2.8e-06,2.8e-06,0.0934188688888895,0.023941712222223188,False,3.3886526779282744,8.98570654077054,24.236642734045528,72.80822637319068,82.13653292297096,79.02716852181038,689.5720771712279,
1.2089999999999999,2dm-426,2dm-3615,mp-1863,bottom-up,GeSb,Ge1 Sb1,AB,Ge-Sb,2,mp-1863_sub_round2highcri2-relax,2,P-1,Ge|Sb,2,P-1,-1,triclinic,spglib,-P 1,1.2089999999999999,-1.1975,-2.4065,True,False,-51.62722041,-4.3022683675,-33.44006993,-2.7866724941666665,-4.3022683675,-2.7866724941666665,0.0,0.0,0.10744985916666705,0.07298537249999981,False,4.115909773081738,11.964563044538869,24.958725922773112,79.51769159164422,83.16741256623584,80.18723616002826,1185.9825915491092,
0.8679000000000001,2dm-427,2dm-4821,mp-641,bottom-up,Bi2Se3,Bi2 Se3,A2B3,Bi-Se,2,mp-641_sub_round2highcri2-relax,7,Pc,Bi|Se,7,Pc,m,monoclinic,spglib,P -2yc,0.8679000000000001,-2.2464,-3.1143,False,False,-39.07138323,-3.9071383230000003,-29.75467239,-2.975467239,-3.9071383230000003,-2.975467239,-0.0,-0.0,,0.13022208499999932,False,4.173210977595928,13.826208303351796,22.708289,90.0,90.0,89.96729905827837,1310.260892209367,
0.0,2dm-428,2dm-3516,mp-27513,bottom-up,Y7Br10,Br10 Y7,A7B10,Br-Y,2,mp-27513_sub_round2highcri2-relax,2,P-1,Br|Y,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-86.84314685,-5.108420402941176,-72.19647626,-4.2468515447058826,-5.108420402941176,-4.2468515447058826,0.0578514,0.0578514,0.0774980111764707,0.01823309455882338,False,3.9108917740871756,17.441991575040635,26.841295444189875,75.42690923251799,83.72230791196618,83.56640135168344,1754.5990874620327,
0.0,2dm-429,2dm-5825,mp-29941,bottom-up,Y2Ge,Ge1 Y2,AB2,Ge-Y,2,mp-29941_sub_round2highcri2-relax,164,P-3m1,Ge|Y,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.67301168,-5.891003893333333,-11.8154931,-3.9384976999999997,-5.891003893333333,-3.9384976999999997,0.3783913,0.3783913,0.4074749099999999,0.7008857069444447,False,4.01413319,4.0141326757302975,22.46647,90.0,90.0,120.0000043204109,313.5082357316806,
1.4968,2dm-430,2dm-5155,mp-542812,bottom-up,InSe,In1 Se1,AB,In-Se,2,mp-542812_sub_round2highcri2-relax,2,P-1,In|Se,2,P-1,-1,triclinic,spglib,-P 1,1.4968,-1.6616,-3.1584,False,False,-43.29688636,-3.6080738633333334,-27.5396251,-2.2949687583333334,-3.6080738633333334,-2.2949687583333334,0.0,0.0,0.08356320750000013,0.02549355166666656,False,4.046508767523916,12.38035284643926,25.597599984664132,81.09175389528474,83.12809010784493,80.6986353227316,1244.3402940392484,
1.8663999999999996,2dm-431,2dm-4972,mp-570136,bottom-up,AgBr,Ag1 Br1,AB,Ag-Br,2,mp-570136_sub_round2highcri2-relax,164,P-3m1,Ag|Br,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.8663999999999996,-2.7862,-4.6526,True,False,-10.25633329,-2.5640833225,-5.09913212,-1.27478303,-2.5640833225,-1.27478303,-0.0,-0.0,0.07144344833333327,0.037847207500000035,False,4.31690733,4.316907632523027,23.814717,90.0,90.0,119.9999977584455,384.34527700329744,
0.0,2dm-432,2dm-4763,mvc-15980,bottom-up,Br4N,Br4 N1,AB4,Br-N,2,mvc-15980_sub_round2highcri2-relax,1,P1,Br|N,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,,,-18.88965047,-1.888965047,,-1.888965047,1.7199229,1.7199229,0.322347006,,False,5.589879744947182,5.159550372266275,22.704169895060684,103.49157101503764,107.52719758981401,89.89681920587542,605.5281655414211,
4.069700000000001,2dm-433,2dm-4486,mp-754815,bottom-up,LaCl3,Cl3 La1,AB3,Cl-La,2,mp-754815_sub_round2highcri2-relax,12,C2/m,Cl|La,12,C2/m,2/m,monoclinic,spglib,-C 2y,4.069700000000001,-2.3661,-6.4358,False,False,-39.7307261,-4.9663407625,-35.33407132,-4.416758915,-4.9663407625,-4.416758915,0.0,0.0,0.07557710499999981,0.06040916250000006,False,7.381543758776029,7.381541992453727,23.329904492910725,95.4121169146958,95.41211560298852,119.47411931970706,1087.1082501051146,
1.3570000000000002,2dm-434,2dm-3474,mp-2798,bottom-up,GeSb,Ge1 Sb1,AB,Ge-Sb,2,mp-2798_sub_round2highcri2-relax,12,C2/m,Ge|Sb,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.3570000000000002,-1.2548,-2.6118,False,False,-51.60274511,-4.300228759166667,-33.4205098,-2.785042483333333,-4.300228759166667,-2.785042483333333,0.0,0.0,0.09382265125000044,0.07502498083333276,False,4.12260133,11.925996232010828,24.98289642638982,89.12549003617711,89.99999949437044,99.9530424396008,1209.6806016606752,
0.0,2dm-435,2dm-4330,mp-978991,bottom-up,TmBe5,Be5 Tm1,AB5,Be-Tm,2,mp-978991_sub_round2highcri2-relax,8,Cm,Be|Tm,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-19.66427897,-3.2773798283333337,-14.27049455,-2.3784157583333334,-3.2773798283333337,-2.3784157583333334,-0.0007199,-0.0007199,0.30729694500000004,0.5878252458333328,False,2.5227299807515338,4.2611670158995425,26.030731390558543,89.42148370234375,76.31097287930807,53.71472110652938,216.11573791232402,
2.7643999999999997,2dm-436,2dm-4327,mvc-5760,bottom-up,PO2,O2 P1,AB2,O-P,2,mvc-5760_sub_round2highcri2-relax,26,Pmc2_1,O|P,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,2.7643999999999997,-0.184,-2.9484,False,False,,,-146.03575978,-6.084823324166667,,-6.084823324166667,0.0018797,0.0018797,0.009222375833332741,,False,2.56383528,9.074938596999795,30.97251778161969,89.98143028841139,90.0,90.0,720.6266229611261,
4.1914,2dm-437,2dm-4009,mp-570922,bottom-up,BeBr2,Be1 Br2,AB2,Be-Br,2,mp-570922_sub_round2highcri2-relax,115,P-4m2,Be|Br,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,4.1914,-0.5467,-4.7381,False,False,-9.95028397,-3.316761323333333,-8.72875565,-2.9095852166666667,-3.316761323333333,-2.9095852166666667,-0.0,-0.0,0.07381531000000008,0.06347967166666679,False,3.547994,3.547994,22.656191,90.0,90.0,90.0,285.2020551808916,
3.3777000000000004,2dm-438,2dm-4682,mp-569766,bottom-up,SF,F1 S1,AB,F-S,2,mp-569766_sub_round2highcri2-relax,2,P-1,F|S,2,P-1,-1,triclinic,spglib,-P 1,3.3777000000000004,-2.546,-5.9237,False,False,-31.33832403,-3.91729050375,-26.94841892,-3.368552365,-3.91729050375,-3.368552365,-0.0,-0.0,,0,False,4.051477317264374,8.05529990520516,25.85103705401079,94.52143052158989,87.11962887245106,111.42407469003824,782.7218870345351,
3.7066000000000003,2dm-439,2dm-3709,mp-1880,bottom-up,AsCl3,As1 Cl3,AB3,As-Cl,2,mp-1880_sub_round2highcri2-relax,31,Pmn2_1,As|Cl,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,3.7066000000000003,-2.312,-6.0186,False,False,-25.93424306,-3.2417803825,-22.89917549,-2.86239693625,-3.2417803825,-2.86239693625,-0.0,-0.0,0.06324795624999968,0.022984361249999807,False,5.86438174,6.99179008,23.123083,90.0,90.0,90.0,948.1048136433956,
1.2153999999999998,2dm-440,2dm-5217,mp-569224,bottom-up,Br3N,Br3 N1,AB3,Br-N,2,mp-569224_sub_round2highcri2-relax,14,P2_1/c,Br|N,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.2153999999999998,-3.2099,-4.4253,True,False,-41.90988425,-2.619367765625,-36.98919453,-2.311824658125,-2.619367765625,-2.311824658125,-0.0,-0.0,,0.5905113662800003,False,7.909277187351514,9.58290903,24.935006989822877,90.0,113.05714116177721,90.0,1738.9441500043752,
7.2713,2dm-441,2dm-3753,mp-23293,bottom-up,TbF3,F3 Tb1,AB3,F-Tb,2,mp-23293_sub_round2highcri2-relax,59,Pmmn,F|Tb,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,7.2713,-0.6456,-7.9169,True,False,-52.87320388,-6.609150485,-44.27226847,-5.53403355875,-6.609150485,-5.53403355875,0.0,0.0,0.1854138325000001,0.10405206999999983,False,3.43389599,6.94909968,23.980671,90.0,90.0,90.0,572.238414623577,
0.0,2dm-442,2dm-5258,mp-30527,bottom-up,VSe3,Se3 V1,AB3,Se-V,2,mp-30527_sub_round2highcri2-relax,11,P2_1/m,Se|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-128.86359757,-5.369316565416667,-110.54603865,-4.60608494375,-5.369316565416667,-4.60608494375,-3.4e-05,-3.4e-05,0.05991516833333321,0.056775885333333775,False,3.355956,15.434103125438165,27.854259182417017,109.5474069533264,90.0,90.0,1359.5913853309014,
2.1620999999999997,2dm-443,2dm-3968,mp-37036,bottom-up,Sb2O3,O3 Sb2,A2B3,O-Sb,2,mp-37036_sub_round2highcri2-relax,6,Pm,O|Sb,6,Pm,m,monoclinic,spglib,P -2y,2.1620999999999997,-0.9843,-3.1464,False,False,-28.86144452,-5.772288904,-26.12273296,-5.224546592,-5.772288904,-5.224546592,-0.0,-0.0,0.10521295199999958,0.18532493550000062,False,3.49722409,5.139467985648706,22.005671241292152,93.80729172486605,90.0,90.0,394.65418356989426,
0.06089999999999973,2dm-444,2dm-4351,mp-542634,bottom-up,Nb2S3,Nb2 S3,A2B3,Nb-S,2,mp-542634_sub_round2highcri2-relax,12,C2/m,Nb|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.06089999999999973,-2.942,-3.0029,True,True,-74.94664873,-7.4946648730000005,-66.95556572,-6.695556571999999,-7.4946648730000005,-6.695556571999999,0.0,0.0,0.07883137200000068,0.10648836531818162,False,3.2600742108830514,9.955419637275375,24.975577899701623,88.4490811992441,90.05864015339436,80.57912291960744,799.3545769357324,
1.1428000000000003,2dm-445,2dm-3756,mp-21405,bottom-up,TlS,S1 Tl1,AB,S-Tl,2,mp-21405_sub_round2highcri2-relax,2,P-1,S|Tl,2,P-1,-1,triclinic,spglib,-P 1,1.1428000000000003,-2.7714,-3.9142,False,False,-13.29069305,-3.3226732625,-8.74258211,-2.1856455275,-3.3226732625,-2.1856455275,-0.0,-0.0,0.2706028949999997,0.18041113765625028,False,4.0502073237274105,6.063495801456196,23.407106935803938,75.9665109982575,78.61929347231587,70.45353667374845,521.2837187350643,
0.0,2dm-446,2dm-3053,mp-11693,bottom-up,PdS,Pd1 S1,AB,Pd-S,2,mp-11693_sub_round2highcri2-relax,156,P3m1,Pd|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,,,-6.68786485,-3.343932425,,-3.343932425,1.72e-05,1.72e-05,0.47612053249999997,,False,3.62156211,3.621561334252211,21.231711,90.0,90.0,120.00000717710573,241.16116705154465,
0.0,2dm-447,2dm-4364,mp-9399,bottom-up,SmS3,S3 Sm1,AB3,S-Sm,2,mp-9399_sub_round2highcri2-relax,129,P4/nmm,S|Sm,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-43.11910397,-5.38988799625,-40.50760005,-5.06345000625,-5.38988799625,-5.06345000625,0.0,0.0,0.04485374625000027,0.011655805882812231,False,3.756526,3.756526,29.325055,90.0,90.0,90.0,413.82014966974106,
1.9912999999999998,2dm-448,2dm-4881,mp-610430,bottom-up,NCl3,Cl3 N1,AB3,Cl-N,2,mp-610430_sub_round2highcri2-relax,14,P2_1/c,Cl|N,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.9912999999999998,-2.8407,-4.832,False,False,-46.97218005,-2.935761253125,-41.69630552,-2.606019095,-2.935761253125,-2.606019095,0.0,0.0,0.07644301875000004,0.03295746479166706,False,7.473095914766117,9.26425769,24.569838068023312,90.0,112.0864267216558,90.0,1576.210019319444,
0.0,2dm-449,,mp-985707,bottom-up,RhPb3,Pb3 Rh1,AB3,Pb-Rh,2,mp-985707_sub_round2highcri2-relax,127,P4/mbm,Pb|Rh,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-73.43486963,-4.589679351875,-38.73267823,-2.420792389375,-4.589679351875,-2.420792389375,-3.32e-05,-3.32e-05,,0.09235684312500059,False,6.59454668,6.59454668,25.635832,90.0,90.0,90.0,1114.8522390775104,
0.0,2dm-450,2dm-5531,mp-570197,bottom-up,As2Pt,As2 Pt1,AB2,As-Pt,2,mp-570197_sub_round2highcri2-relax,123,P4/mmm,As|Pt,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-15.20619077,-5.068730256666666,-12.89965114,-4.299883713333333,-5.068730256666666,-4.299883713333333,-5.9e-06,-5.9e-06,0.12656273333333345,0.5740691908333337,False,3.01679873,3.01679873,23.530469,90.0,90.0,90.0,214.1525532085426,
0.7862,2dm-451,2dm-3619,mp-17524,bottom-up,SiBi2,Bi2 Si1,AB2,Bi-Si,2,mp-17524_sub_round2highcri2-relax,26,Pmc2_1,Bi|Si,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.7862,-0.9134,-1.6996,False,False,-49.96274067,-4.1635617225,-34.49834339,-2.8748619491666667,-4.1635617225,-2.8748619491666667,-0.0,-0.0,0.10623826083333299,0.24372373083333354,False,4.26823155,11.58052694,26.149775,90.0,90.0,90.0,1292.5407659085456,
0.7581999999999995,2dm-452,2dm-3775,mp-557835,bottom-up,AlBr,Al1 Br1,AB,Al-Br,2,mp-557835_sub_round2highcri2-relax,99,P4mm,Al|Br,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.7581999999999995,-3.6078,-4.366,False,False,,,-4.467534,-2.233767,,-2.233767,-0.0,-0.0,0.38021809750000024,,False,3.94183976,3.94183976,22.485034,90.0,90.0,90.0,349.3747223891501,
3.7226999999999997,2dm-453,2dm-3780,mp-27975,bottom-up,NdCl3,Cl3 Nd1,AB3,Cl-Nd,2,mp-27975_sub_round2highcri2-relax,59,Pmmn,Cl|Nd,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,3.7226999999999997,-1.8799,-5.6026,True,False,-38.80241607,-4.85030200875,-34.36835808,-4.29604476,-4.85030200875,-4.29604476,0.0,0.0,0.09135458624999959,0.015339386249999976,False,3.96713002,8.65605207,24.388929,90.0,90.0,90.0,837.5081154847526,
3.0287,2dm-454,2dm-3524,mp-27127,bottom-up,S4O9,O9 S4,A4B9,O-S,2,mp-27127_sub_round2highcri2-relax,147,P-3,O|S,147,P-3,-3,trigonal,spglib,-P 3,3.0287,-3.0974,-6.1261,True,False,-148.12147489,-5.696979803461539,-135.23779259,-5.201453561153846,-5.696979803461539,-5.201453561153846,-0.0,-0.0,0.0794061196153848,0.05943787532051292,False,9.01397879,9.013978545214577,22.777828,90.0,90.0,120.00000088128824,1602.7876555572793,
1.3075,2dm-455,2dm-4755,mp-909,bottom-up,Bi2S3,Bi2 S3,A2B3,Bi-S,2,mp-909_sub_round2highcri2-relax,31,Pmn2_1,Bi|S,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.3075,-2.048,-3.3555,False,False,-42.69605595,-4.269605595,-34.82468445,-3.482468445,-4.269605595,-3.482468445,0.0,0.0,0.16176952600000005,0.10953532349999939,False,4.056508490259795,12.955383517436976,23.079365,90.0,90.0,89.9936213797518,1212.904245151843,
0.06420000000000003,2dm-456,,mvc-15221,bottom-up,P2Se5,P2 Se5,A2B5,P-Se,2,mvc-15221_sub_round2highcri2-relax,14,P2_1/c,P|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.06420000000000003,-1.5972,-1.6614,False,False,-111.18103712,-3.9707513257142857,-106.01646261,-3.7863022360714287,-3.9707513257142857,-3.7863022360714287,0.0,0.0,0.04472149142857118,0.11160568560267858,False,7.57917431,7.312126763283073,32.150075000235354,99.50095311857802,90.0,90.0,1757.3128367620502,
4.3049,2dm-457,2dm-3562,mp-28319,bottom-up,NiF2,F2 Ni1,AB2,F-Ni,2,mp-28319_sub_round2highcri2-relax,14,P2_1/c,F|Ni,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.3049,-2.8171,-7.122,False,False,-48.65068639,-4.054223865833333,-28.33634013,-2.3613616775,-4.054223865833333,-2.3613616775,8.0059964,8.0059964,0.2512173683333332,0.22761873583333259,True,5.514829611451616,5.37548841,26.1498716120619,90.0,118.1625871157639,90.0,683.4346576026276,
1.9634999999999998,2dm-458,2dm-3977,mp-938,bottom-up,PbSe,Pb1 Se1,AB,Pb-Se,2,mp-938_sub_round2highcri2-relax,156,P3m1,Pb|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.9634999999999998,-1.7774,-3.7409,False,False,-7.87301132,-3.93650566,-5.38498414,-2.69249207,-3.93650566,-2.69249207,-0.0,-0.0,0.38522420499999965,0.22895237000000002,False,4.04868129,4.04868119061917,21.478674,90.0,90.0,119.99999272319985,304.90552966463673,
0.0,2dm-459,2dm-3745,mp-28233,bottom-up,TcF2,F2 Tc1,AB2,F-Tc,2,mp-28233_sub_round2highcri2-relax,164,P-3m1,F|Tc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.14243713,-5.71414571,-13.48681495,-4.495604983333333,-5.71414571,-4.495604983333333,0.7055695,0.7055695,0.057650346666666685,0.4944553077777769,False,2.85086899,2.850869344320554,22.766075,90.0,90.0,120.0000080411454,160.24088422473775,
0.0,2dm-460,2dm-4948,mp-569610,bottom-up,IrBr2,Br2 Ir1,AB2,Br-Ir,2,mp-569610_sub_round2highcri2-relax,164,P-3m1,Br|Ir,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-11.38489782,-3.7949659400000004,-8.9355768,-2.9785255999999998,-3.7949659400000004,-2.9785255999999998,1.0000857,1.0000857,0.09725487,0.5111312411111109,False,3.81892211,3.8189221303120715,23.069546,90.0,90.0,120.00000839949566,291.3743021987522,
0.20489999999999986,2dm-461,2dm-3847,mp-605,bottom-up,HfSe5,Hf1 Se5,AB5,Hf-Se,2,mp-605_sub_round2highcri2-static,59,Pmmn,Hf|Se,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.20489999999999986,-2.813,-3.0179,True,False,-62.95300843,-5.246084035833333,-57.00334585,-4.7502788208333335,-5.246084035833333,-4.7502788208333335,-0.0,-0.0,0.07539108416666629,0,False,3.714358,12.459523,25.378499,90.0,90.0,90.0,1174.4948273021932,
1.2792999999999997,2dm-462,2dm-4985,mp-9254,bottom-up,In2S5,In2 S5,A2B5,In-S,2,mp-9254_sub_round2highcri2-static,12,C2/m,In|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.2792999999999997,-2.2141,-3.4934,True,False,-27.48445983,-3.926351404285714,-22.55311489,-3.2218735557142857,-3.926351404285714,-3.2218735557142857,0.0,0.0,0.08529429000000022,0.008288382946429529,False,3.760683,7.764536326922877,24.139638785705223,102.74024154379623,90.0,104.01467560977588,665.9943020969658,
0.8212000000000002,2dm-463,2dm-5155,mp-542812,bottom-up,TlSe,Se1 Tl1,AB,Se-Tl,2,mp-542812_sub_round2highcri2-static,2,P-1,Se|Tl,2,P-1,-1,triclinic,spglib,-P 1,0.8212000000000002,-2.4909,-3.3121,False,False,-37.04004618,-3.086670515,-22.48073624,-1.8733946866666666,-3.086670515,-1.8733946866666666,-0.0,-0.0,0.1882697166666667,0.11803677000000024,False,4.166628660569357,12.717109440718124,25.594192113254465,81.18689761902887,83.1249058127534,80.62051423576712,1315.9858610107458,
2.0688000000000004,2dm-464,2dm-3828,mp-23261,bottom-up,Cl2O5,Cl2 O5,A2B5,Cl-O,2,mp-23261_sub_round2highcri2-static,4,P2_1,Cl|O,4,P2_1,2,monoclinic,spglib,P 2yb,2.0688000000000004,-4.4384,-6.5072,True,False,-53.98449942,-3.8560356728571428,-45.27748586,-3.2341061328571428,-3.8560356728571428,-3.2341061328571428,0.0,0.0,0.06162575428571415,0.05375543785714232,False,5.092291,11.098088601822568,23.19086055049213,114.70934130139605,90.0,90.0,1190.6237252990975,
0.6038999999999999,2dm-466,,mp-20050,bottom-up,GaAs3,As3 Ga1,AB3,As-Ga,2,mp-20050_sub_round2highcri2-relax,164,P-3m1,As|Ga,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6038999999999999,-3.0041,-3.608,True,False,-33.08504958,-4.1356311975,-25.94507378,-3.2431342225,-4.1356311975,-3.2431342225,0.0,0.0,0.2936264074999997,0.29085471249999983,False,7.66936447,7.669364533987697,21.198253,90.0,90.0,120.00000399410419,1079.8152168831493,
0.08919999999999995,2dm-467,2dm-5867,mp-28572,bottom-up,ScI2,I2 Sc1,AB2,I-Sc,2,mp-28572_sub_round2highcri2-relax,187,P-6m2,I|Sc,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.08919999999999995,-0.9501,-1.0393,False,False,-12.73630099,-4.245433663333333,-9.99990377,-3.3333012566666667,-4.245433663333333,-3.3333012566666667,1.0024844,1.0024844,0.08170569666666694,0.0038274583999999834,False,3.957697,3.9576979926328386,23.825805,90.0,90.0,120.00000006157715,323.1940871729338,
0.3214999999999999,2dm-468,2dm-4652,mp-570506,bottom-up,TiCl2,Cl2 Ti1,AB2,Cl-Ti,2,mp-570506_sub_round2highcri2-relax,11,P2_1/m,Cl|Ti,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.3214999999999999,-2.0172,-2.3387,False,False,-32.22625282,-5.3710421366666665,-27.32995872,-4.55499312,-5.3710421366666665,-4.55499312,-0.0,-0.0,0.0634080749999999,0,False,3.23825824,5.865683581506572,24.405527416906835,89.20894232183032,90.0,90.0,463.5290042046107,
0.0,2dm-469,2dm-3670,mp-2330,bottom-up,Ta2S3,S3 Ta2,A2B3,S-Ta,2,mp-2330_sub_round2highcri2-relax,11,P2_1/m,S|Ta,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-81.51409813,-8.151409812999999,-74.44194167,-7.444194167000001,-8.151409812999999,-7.444194167000001,1.4e-06,1.4e-06,0.17456600299999891,0.08203928467187538,False,3.32631507,9.539422217578545,23.998847782162258,110.24467319181497,90.0,90.0,714.4669720084336,
4.6674,2dm-470,2dm-4009,mp-570922,bottom-up,SrBr2,Br2 Sr1,AB2,Br-Sr,2,mp-570922_sub_round2highcri2-relax,115,P-4m2,Br|Sr,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,4.6674,-1.3781,-6.0455,True,False,-10.76625277,-3.588750923333333,-8.61165526,-2.870551753333333,-3.588750923333333,-2.870551753333333,0.0,0.0,0.22586886666666706,0.21476956250000034,False,4.93242922,4.93242922,22.656191,90.0,90.0,90.0,551.1992538934591,
2.887,2dm-471,2dm-4063,mp-9889,bottom-up,BSe,B1 Se1,AB,B-Se,2,mp-9889_sub_round2highcri2-relax,164,P-3m1,B|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.887,-0.2371,-3.1241,False,False,-20.97436376,-5.24359094,-20.4719241,-5.117981025,-5.24359094,-5.117981025,-0.0,-0.0,0.046088912500000134,0,False,3.271039,3.271038861916807,24.623155,90.0,90.0,119.9999912835101,228.16330274253082,
0.0,2dm-472,2dm-4728,mp-570122,bottom-up,W3S4,S4 W3,A3B4,S-W,2,mp-570122_sub_round2highcri2-relax,164,P-3m1,S|W,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,,,-51.39010649,-7.3414437842857145,,-7.3414437842857145,-3.79e-05,-3.79e-05,0.032533455714285786,,False,3.13849001,3.139592317046398,29.266938598491095,90.25291424468531,90.0,119.98838653051375,249.77393022634686,
0.0,2dm-473,2dm-3474,mp-2798,bottom-up,CN,C1 N1,AB,C-N,2,mp-2798_sub_round2highcri2-static,12,C2/m,C|N,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-100.22651496,-8.35220958,-98.99836512,-8.24986376,-8.35220958,-8.24986376,1e-07,1e-07,-0.0026012616666672983,0.2361375050600003,False,2.360251,7.845195831595411,25.27432091345348,73.98958029260747,90.0,98.65164106726102,444.29972800797816,
0.0,2dm-474,2dm-3587,mp-1662,bottom-up,AgS2,Ag1 S2,AB2,Ag-S,2,mp-1662_sub_round2highcri2-static,164,P-3m1,Ag|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.43199227,-3.1439974233333334,-7.19103127,-2.397010423333333,-3.1439974233333334,-2.397010423333333,-0.0001258,-0.0001258,0.3517551733333337,0.24756292130208335,False,3.599155,3.5994404005453404,23.00811611975498,90.52330538419928,90.0,119.99736794415456,258.12769043495956,
0.0,2dm-475,2dm-4519,mp-567624,bottom-up,MoI2,I2 Mo1,AB2,I-Mo,2,mp-567624_sub_round2highcri2-static,164,P-3m1,I|Mo,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-13.26816181,-4.4227206033333335,-10.55265085,-3.517550283333333,-4.4227206033333335,-3.517550283333333,2.0034078,2.0034078,0.08982511333333365,0.21076657666666776,False,3.990157,3.995094032184349,23.15247951186762,89.38162063227647,90.0,119.95910451721275,319.7350536415002,
1.2436999999999996,2dm-476,2dm-3562,mp-28319,bottom-up,PdBr2,Br2 Pd1,AB2,Br-Pd,2,mp-28319_sub_round2highcri2-relax,14,P2_1/c,Br|Pd,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.2436999999999996,-3.4725,-4.7162,False,False,-37.78524168,-3.14877014,-26.42112645,-2.2017605375,-3.14877014,-2.2017605375,0.0,0.0,0.11701971833333369,0.003728405833333337,False,6.584923587845154,7.99397634,26.033875438841946,90.0,101.32679496319881,90.0,1343.7242923073386,
0.0,2dm-477,2dm-4111,mp-525,bottom-up,VTe3,Te3 V1,AB3,Te-V,2,mp-525_sub_round2highcri2-static,11,P2_1/m,Te|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-115.50197672,-4.812582363333333,-93.4656016,-3.8944000666666665,-4.812582363333333,-3.8944000666666665,0.5183944,0.5183944,0.08017498166666703,0.05690883916666678,False,3.614784,17.052443006313027,28.440595017438472,109.18132762681671,90.0,90.0,1655.7776250428262,
0.8677000000000001,2dm-478,2dm-4985,mp-9254,bottom-up,Tl2Se5,Se5 Tl2,A2B5,Se-Tl,2,mp-9254_sub_round2highcri2-relax,12,C2/m,Se|Tl,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.8677000000000001,-2.5118,-3.3795,False,False,-22.53968446,-3.2199549228571427,-16.85719034,-2.4081700485714284,-3.2199549228571427,-2.4081700485714284,-0.0,-0.0,0.10607662000000007,0.10680613060267907,False,4.01329534,8.191464788679161,24.05949331819034,98.69434986194409,90.0,104.1799456929551,757.4728215237525,
0.0,2dm-479,2dm-5064,mp-570356,bottom-up,Mg5Rh,Mg5 Rh1,AB5,Mg-Rh,2,mp-570356_sub_round2highcri2-relax,26,Pmc2_1,Mg|Rh,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-29.86277134,-2.488564278333333,-6.66032272,-0.5550268933333333,-2.488564278333333,-0.5550268933333333,-3.11e-05,-3.11e-05,0.28257119833333333,0.3283688450000004,False,5.60162665,6.78868264,25.78836,90.0,90.0,90.0,980.6711303135808,
3.8924,2dm-480,2dm-4881,mp-610430,bottom-up,SbF3,F3 Sb1,AB3,F-Sb,2,mp-610430_sub_round2highcri2-relax,14,P2_1/c,F|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.8924,-2.344,-6.2364,True,False,-75.88589687,-4.742868554375,-62.55552418,-3.90972026125,-4.742868554375,-3.90972026125,0.0,0.0,0.11661095187500026,0.06182082812500056,False,7.913141829335961,7.14475625,24.588268336826047,90.0,114.78848271920683,90.0,1262.071739666002,
0.0,2dm-6377,2dm-3309,mp-1080586,bottom-up,CoGe4,Co1 Ge4,AB4,Co-Ge,2,mp-1080586_sub_round2highcri2-relax,125,P4/nbm,Co|Ge,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-49.33189175,-4.933189175,-25.466022,-2.5466021999999997,-4.933189175,-2.5466021999999997,-0.0001245,-0.0001245,,0.2777845560000003,False,5.9031082,5.9031082,22.924308,90.0,90.0,90.0,798.8361722922951,
2.24,2dm-482,2dm-3669,mp-20878,bottom-up,SnO,O1 Sn1,AB,O-Sn,2,mp-20878_sub_round2highcri2-static,57,Pbcm,O|Sn,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,2.24,-0.0452,-2.2852,True,False,-45.60474563,-5.70059320375,-35.01247171,-4.37655896375,-5.70059320375,-4.37655896375,0.0,0.0,0.07263383749999974,0.06490905375000011,False,4.499654,5.604682,22.719659,90.0,90.0,90.0,572.9700288789811,
0.0,2dm-483,2dm-3745,mp-28233,bottom-up,TcBr2,Br2 Tc1,AB2,Br-Tc,2,mp-28233_sub_round2highcri2-relax,164,P-3m1,Br|Tc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-13.50823728,-4.50274576,-10.9244155,-3.6414718333333336,-4.50274576,-3.6414718333333336,0.9997169,0.9997169,0.08127403999999938,0.38348732944444475,False,3.652031,3.6520315778700487,22.766075,90.0,90.0,120.00000382361061,262.9588287255632,
0.0,2dm-484,2dm-4813,mp-570451,bottom-up,V2S3,S3 V2,A2B3,S-V,2,mp-570451_sub_round2highcri2-static,11,P2_1/m,S|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-70.39327305,-7.0393273050000005,-60.73361568,-6.073361568,-7.0393273050000005,-6.073361568,-5.2e-06,-5.2e-06,0.11882446300000016,0.04429897399999927,False,3.1875242579861256,8.989845284864028,24.15800861942327,78.28135154532717,90.05027762483309,89.96958315667462,677.8268870968145,
4.478,2dm-485,2dm-3966,mp-567471,bottom-up,ZnCl2,Cl2 Zn1,AB2,Cl-Zn,2,mp-567471_sub_round2highcri2-relax,115,P-4m2,Cl|Zn,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,4.478,-1.9825,-6.4605,True,False,-33.57641936,-2.7980349466666667,-20.6885595,-1.724046625,-2.7980349466666667,-1.724046625,0.0,0.0,,0.0004787266666665957,False,7.32207031,7.32207031,26.75385,90.0,90.0,90.0,1434.3464984050631,
1.4202,2dm-486,2dm-4243,mp-571122,bottom-up,OsCl2,Cl2 Os1,AB2,Cl-Os,2,mp-571122_sub_round2highcri2-relax,164,P-3m1,Cl|Os,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.4202,-1.2744,-2.6946,True,False,-14.32320966,-4.77440322,-11.60695487,-3.8689849566666665,-4.77440322,-3.8689849566666665,-0.0,-0.0,0.09258664666666672,0.5185771758333333,False,3.64986,3.6498595840855304,23.240079,90.0,90.0,120.00000376955327,268.11467063830804,
2.3662,2dm-487,2dm-4755,mp-909,bottom-up,P2S3,P2 S3,A2B3,P-S,2,mp-909_sub_round2highcri2-static,7,Pc,P|S,7,Pc,m,monoclinic,spglib,P -2yc,2.3662,-1.9188,-4.285,False,False,-47.82213294,-4.782213294,-47.08709973,-4.7087099729999995,-4.782213294,-4.7087099729999995,0.0,0.0,0.10065315450000067,0.03315412378124982,False,4.4389340255214425,10.761763349619802,23.079365,90.0,90.0,89.8064717676757,1102.5124595843986,
0.0,2dm-488,2dm-3731,mp-2156,bottom-up,ZrTe2,Te2 Zr1,AB2,Te-Zr,2,mp-2156_sub_round2highcri2-relax,166,R-3m,Te|Zr,166,R-3m,-3m,trigonal,spglib,"-R 3 2""",0.0,,,False,True,-17.43845708,-5.812819026666666,-14.79153171,-4.93051057,-5.812819026666666,-4.93051057,1.5e-06,1.5e-06,0.11545864333333355,0.012687700000000746,False,3.9978826004767307,3.996416228215729,22.866735678863712,84.29654708496984,83.87593899373218,60.172096909272916,314.68320887117744,
0.30530000000000035,2dm-489,2dm-3338,mp-1379,bottom-up,CSe,C1 Se1,AB,C-Se,2,mp-1379_sub_round2highcri2-relax,59,Pmmn,C|Se,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.30530000000000035,-2.1586,-2.4639,False,False,-19.10320244,-4.77580061,-18.46494301,-4.6162357525,-4.77580061,-4.6162357525,-0.0,-0.0,0.07040442250000023,1.5810600869531246,False,3.05835553,4.49915253,22.225044,90.0,90.0,90.0,305.81678369460946,
0.0924999999999998,2dm-490,2dm-4351,mp-542634,bottom-up,V2Se3,Se3 V2,A2B3,Se-V,2,mp-542634_sub_round2highcri2-relax,12,C2/m,Se|V,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0924999999999998,-2.5264,-2.6189,False,False,-64.50706505,-6.450706504999999,-53.24893911,-5.324893911,-6.450706504999999,-5.324893911,-1.1e-06,-1.1e-06,0.07566575799999953,0,False,3.217521229458083,9.56522074442242,24.973553409846463,88.07124404127909,90.04828789907019,80.29269530247393,757.1430693243267,
5.8943,2dm-491,2dm-4717,mp-30031,bottom-up,SrCl2,Cl2 Sr1,AB2,Cl-Sr,2,mp-30031_sub_round2highcri2-relax,164,P-3m1,Cl|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",5.8943,-0.6311,-6.5254,False,False,-12.67926789,-4.22642263,-10.7572615,-3.5857538333333334,-4.22642263,-3.5857538333333334,0.0,0.0,0.07122445999999982,0.05437616666666667,False,4.399901,4.399900715240743,23.529845,90.0,90.0,119.99999462261215,394.48954970688476,
0.0,2dm-492,2dm-5694,mp-1967,bottom-up,NbSe2,Nb1 Se2,AB2,Nb-Se,2,mp-1967_sub_round2highcri2-static,12,C2/m,Nb|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-175.60271648,-6.503804314074074,-153.47649965,-5.684314801851851,-6.503804314074074,-5.684314801851851,1.1702833,1.1702833,0.10213108333333398,0.03244262259259312,False,10.498082,10.506309619081335,24.48124157115488,110.48121784807239,90.0,119.97409194131167,2139.7351687031028,
0.0,2dm-493,2dm-3413,mp-2430,bottom-up,TiSi2,Si2 Ti1,AB2,Si-Ti,2,mp-2430_sub_round2highcri2-relax,129,P4/nmm,Si|Ti,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-38.23596978,-6.37266163,-33.20119036,-5.533531726666666,-6.37266163,-5.533531726666666,5e-07,5e-07,0.45589049666666615,0.4382924800000003,False,3.52651241,3.52598465,25.781726,90.0,90.0,90.0,320.5810317942123,
3.9448999999999996,2dm-494,2dm-5582,mp-571558,bottom-up,CdF2,Cd1 F2,AB2,Cd-F,2,mp-571558_sub_round2highcri2-static,157,P31m,Cd|F,157,P31m,3m,trigonal,spglib,P 3 -2,3.9448999999999996,-3.8822,-7.8271,True,False,-33.06501326,-3.673890362222222,-20.55985876,-2.284428751111111,-3.673890362222222,-2.284428751111111,-0.0,-0.0,,0.08069393444444417,False,6.106069,6.106069361491564,23.168642,90.0,90.0,120.00000345913027,748.0913556903133,
1.9425,2dm-495,2dm-4881,mp-610430,bottom-up,PI3,I3 P1,AB3,I-P,2,mp-610430_sub_round2highcri2-relax,14,P2_1/c,I|P,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.9425,-1.6551,-3.5976,False,False,-40.39509488,-2.52469343,-36.00060914,-2.25003807125,-2.52469343,-2.25003807125,0.0,0.0,0.10719678437499969,0.025470990000000082,False,8.598980699904008,10.93532774,24.542667461409657,90.0,106.50825838958482,90.0,2212.6817714122317,
0.6935,2dm-496,2dm-3496,mp-27684,bottom-up,Ga4O3,Ga4 O3,A3B4,Ga-O,2,mp-27684_sub_round2highcri2-relax,11,P2_1/m,Ga|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.6935,-1.5302,-2.2237,False,False,-68.48576595,-4.891840425,-46.95186015,-3.3537042964285715,-4.891840425,-3.3537042964285715,-0.0,-0.0,0.06453851714285719,0.2871541164285709,False,3.03392831,7.712602046343595,27.768297948433354,90.8578580003445,90.0,90.0,649.6909507034954,
2.7636000000000003,2dm-497,2dm-3464,mp-22883,bottom-up,GeCl2,Cl2 Ge1,AB2,Cl-Ge,2,mp-22883_sub_round2highcri2-relax,164,P-3m1,Cl|Ge,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.7636000000000003,-2.3526,-5.1162,False,False,-10.57075072,-3.523583573333333,-7.56686687,-2.522288956666667,-3.523583573333333,-2.522288956666667,-0.0,-0.0,0.07123929333333301,0.021668495208333916,False,3.881985,3.881985072932146,23.73272,90.0,90.0,119.99999085717553,309.73187470497936,
2.5820999999999996,2dm-498,2dm-4713,mp-567279,bottom-up,CdI2,Cd1 I2,AB2,Cd-I,2,mp-567279_sub_round2highcri2-relax,115,P-4m2,Cd|I,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,2.5820999999999996,-1.5789,-4.161,False,False,-5.7762494,-1.9254164666666667,-2.57433518,-0.8581117266666666,-1.9254164666666667,-0.8581117266666666,-0.0,-0.0,0.09953453500000009,0,False,4.35678399,4.35678399,22.741369,90.0,90.0,90.0,431.666813330593,
3.8126,2dm-499,2dm-4040,mp-570219,bottom-up,GaCl3,Cl3 Ga1,AB3,Cl-Ga,2,mp-570219_sub_round2highcri2-relax,12,C2/m,Cl|Ga,12,C2/m,2/m,monoclinic,spglib,-C 2y,3.8126,-2.1655,-5.9781,False,False,-25.48606464,-3.18575808,-18.62415233,-2.32801904125,-3.18575808,-2.32801904125,0.0,0.0,0.06699586374999988,0.06099849000000024,False,6.057736831045571,6.059817641521927,23.22464000301846,84.77516182279876,79.50257601482258,60.01135385367454,726.0541244080981,
0.0,2dm-500,2dm-3203,mp-1170,bottom-up,CSe2,C1 Se2,AB2,C-Se,2,mp-1170_sub_round2highcri2-relax,164,P-3m1,C|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-11.9684316,-3.9894772,-11.49552007,-3.831840023333333,-3.9894772,-3.831840023333333,-1.8e-06,-1.8e-06,0.07893056666666709,1.4115964017708333,False,3.12935704,3.1293571328147682,22.955696,90.0,90.0,119.99998844810038,194.684507312133,
0.0,2dm-501,2dm-3474,mp-2798,bottom-up,AsPb,As1 Pb1,AB,As-Pb,2,mp-2798_sub_round2highcri2-relax,12,C2/m,As|Pb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-48.00563719,-4.0004697658333335,-33.47784755,-2.7898206291666665,-4.0004697658333335,-2.7898206291666665,3.9e-06,3.9e-06,,0.18609563166666643,False,5.72880753,8.707883056128953,24.74696981428654,84.89112334327513,90.0000001795177,109.20467268452495,1160.6256474280908,
0.5840999999999998,2dm-502,,mp-571279,bottom-up,TiF2,F2 Ti1,AB2,F-Ti,2,mp-571279_sub_round2highcri2-relax,11,P2_1/m,F|Ti,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.5840999999999998,-2.9798,-3.5639,False,False,-40.18095819,-6.696826365,-33.04950661,-5.508251101666667,-6.696826365,-5.508251101666667,0.0,0.0,0.048630171666665944,0.164028994259259,False,2.79636621,5.174281992106718,24.39967681355588,97.45332362762242,90.0,90.0,350.060582789989,
1.8936000000000002,2dm-503,2dm-4972,mp-570136,bottom-up,AgCl,Ag1 Cl1,AB,Ag-Cl,2,mp-570136_sub_round2highcri2-relax,164,P-3m1,Ag|Cl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.8936000000000002,-3.1276,-5.0212,True,False,-10.93780628,-2.73445157,-5.77961716,-1.44490429,-2.73445157,-1.44490429,0.0,0.0,0.1074363433333334,0.0329961299999999,False,4.21757325,4.2175740150601735,23.814717,90.0,90.0,120.00000990029761,366.8608434971961,
0.9767000000000001,2dm-504,2dm-3531,mp-2160,bottom-up,As2S3,As2 S3,A2B3,As-S,2,mp-2160_sub_round2highcri2-relax,11,P2_1/m,As|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.9767000000000001,-2.2394,-3.2161,False,False,-44.23177403,-4.4231774029999995,-42.92850485,-4.292850485000001,-4.4231774029999995,-4.292850485000001,0.0,0.0,0.09448546099999966,0.045567337500000527,False,3.60880656,9.642664124992962,25.25268530631138,87.33591350768474,90.0,90.0,877.8060563326227,
0.19219999999999993,2dm-505,2dm-4006,mp-572758,bottom-up,MnTe2,Mn1 Te2,AB2,Mn-Te,2,mp-572758_sub_round2highcri2-static,12,C2/m,Mn|Te,12,C2/m,-1,monoclinic,spglib,-C 2y,0.19219999999999993,-1.137,-1.3292,False,True,-63.58110945,-5.2984257875,-49.38382039,-4.115318365833333,-5.2984257875,-4.115318365833333,3.9673053,3.9673053,,0,False,7.134743548257359,7.012110699703122,23.82971606502656,72.24731032006075,76.91705786111146,59.41968888300389,973.8064592064579,
0.0,2dm-506,2dm-4448,mp-542449,bottom-up,Y5I8,I8 Y5,A5B8,I-Y,2,mp-542449_sub_round2highcri2-relax,10,P2/m,I|Y,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,,-59.53406563,-4.57954351,-48.36367502,-3.720282693846154,-4.57954351,-3.720282693846154,0.0125202,0.0125202,0.08148870692307675,0.023449270320512916,False,4.08430605,15.476206861801927,25.190389276467613,92.18553132996288,90.0,90.0,1591.1153022522085,
0.0,2dm-507,2dm-3684,mp-28149,bottom-up,Sb9Br2,Br2 Sb9,A2B9,Br-Sb,2,mp-28149_sub_round2highcri2-relax,11,P2_1/m,Br|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-83.08373542,-3.776533428181818,-72.14107358,-3.279139708181818,-3.776533428181818,-3.279139708181818,7.7e-06,7.7e-06,0.08294984000000039,0.04540665727272719,False,4.26850763,12.753498318684976,34.948040136486156,90.78070891365283,90.0,90.0,1902.338945049437,
0.0,2dm-508,2dm-4963,mp-30033,bottom-up,IrI2,I2 Ir1,AB2,I-Ir,2,mp-30033_sub_round2highcri2-relax,164,P-3m1,I|Ir,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-11.15162554,-3.717208513333333,-8.59024957,-2.863416523333333,-3.717208513333333,-2.863416523333333,0.0076154,0.0076154,0.11636974333333372,0.3806995855555555,False,3.98538925,3.9853911169495153,22.858091,90.0,90.0,120.00000118735448,314.42153047373796,
0.3341000000000003,2dm-509,2dm-4861,mp-567809,bottom-up,AuCl,Au1 Cl1,AB,Au-Cl,2,mp-567809_sub_round2highcri2-relax,129,P4/nmm,Au|Cl,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.3341000000000003,-4.3302,-4.6643,True,False,-9.68145604,-2.42036401,-5.44561264,-1.36140316,-2.42036401,-1.36140316,0.0,0.0,0.09075599999999984,0.3513111687499997,False,3.94397634,3.94397634,23.624099,90.0,90.0,90.0,367.47166386820237,
0.0,2dm-510,2dm-3471,mp-28919,bottom-up,Zr3S2,S2 Zr3,A2B3,S-Zr,2,mp-28919_sub_round2highcri2-relax,123,P4/mmm,S|Zr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-39.84573191,-7.969146382,-34.5242018,-6.90484036,-7.969146382,-6.90484036,-4.6e-06,-4.6e-06,0.12352630999999992,0,False,3.54502262,3.54502262,26.086724,90.0,90.0,90.0,327.83669636867853,
0.9913999999999998,2dm-511,2dm-4006,mp-572758,bottom-up,TcSe2,Se2 Tc1,AB2,Se-Tc,2,mp-572758_sub_round2highcri2-relax,2,P-1,Se|Tc,2,P-1,-1,triclinic,spglib,-P 1,0.9913999999999998,-1.731,-2.7224,False,False,-75.5436482,-6.295304016666667,-65.1630731,-5.430256091666667,-6.295304016666667,-5.430256091666667,-0.0,-0.0,0.07733417874999926,0,False,6.659667394444447,6.78234812411109,23.874465202761964,72.2258069002578,78.08176229648471,61.15342034847757,897.1992882642006,
0.0,2dm-512,2dm-3161,mp-1007758,bottom-up,ZrHg,Hg1 Zr1,AB,Hg-Zr,2,mp-1007758_sub_round2highcri2-relax,129,P4/nmm,Hg|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-17.26903549,-4.3172588725,-10.17140942,-2.542852355,-4.3172588725,-2.542852355,0.039405,0.039405,0.2928490450000001,0.28036278999999986,False,3.16441835,3.16441835,26.60755,90.0,90.0,90.0,266.4358591889031,
1.6663000000000001,2dm-513,2dm-5155,mp-542812,bottom-up,InS,In1 S1,AB,In-S,2,mp-542812_sub_round2highcri2-relax,2,P-1,In|S,2,P-1,-1,triclinic,spglib,-P 1,1.6663000000000001,-1.6599,-3.3262,False,False,-46.99152633,-3.9159605275,-32.67833403,-2.7231945025,-3.9159605275,-2.7231945025,0.0,0.0,0.08054134750000008,0.019611541249999753,False,3.8827428751481805,12.063582513205771,25.607590918534196,81.76179125626868,83.17577205187833,80.84237449469096,1166.2738541296283,
0.0,2dm-514,2dm-4412,mp-504594,bottom-up,TiF,F1 Ti1,AB,F-Ti,2,mp-504594_sub_round2highcri2-relax,164,P-3m1,F|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-28.67530071,-7.1688251775,-23.07999008,-5.76999752,-7.1688251775,-5.76999752,-1.3e-06,-1.3e-06,0.043171619999999855,0,False,2.97174531,2.9717447995883277,26.166721,90.0,90.0,119.99999402344348,200.1257898634526,
7.2932,2dm-515,2dm-3439,mp-28448,bottom-up,DyF3,Dy1 F3,AB3,Dy-F,2,mp-28448_sub_round2highcri2-relax,59,Pmmn,Dy|F,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,7.2932,-0.6479,-7.9411,True,False,-52.84830379,-6.60603797375,-44.22347598,-5.5279344975,-6.60603797375,-5.5279344975,0.0,0.0,0.17995000749999956,0,False,3.40940227,6.91039275,23.944354,90.0,90.0,90.0,564.1363725430942,
0.0,2dm-516,2dm-4359,mp-341,bottom-up,GeI4,Ge1 I4,AB4,Ge-I,2,mp-341_sub_round2highcri2-relax,123,P4/mmm,Ge|I,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-10.28891872,-2.057783744,-6.19353291,-1.238706582,-2.057783744,-1.238706582,0.722813,0.722813,0.21444499399999994,0.3691286005000003,False,5.75192913,5.75192913,23.993582,90.0,90.0,90.0,793.8201916648385,
4.1269,2dm-517,2dm-3768,mp-27734,bottom-up,WF3,F3 W1,AB3,F-W,2,mp-27734_sub_round2highcri2-relax,162,P-31m,F|W,162,P-31m,-3m,trigonal,spglib,-P 3 2,4.1269,-2.0275,-6.1544,False,False,-45.45898994,-5.6823737425,-36.37022668,-4.546278335,-5.6823737425,-4.546278335,5.9995383,5.9995383,0.06667172124999965,0.005777984999999042,True,5.79530884,5.795309295896984,22.87158,90.0,90.0,119.99999739063324,665.2425424865437,
2.7028999999999996,2dm-518,2dm-3464,mp-22883,bottom-up,GeF2,F2 Ge1,AB2,F-Ge,2,mp-22883_sub_round2highcri2-relax,164,P-3m1,F|Ge,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.7028999999999996,-3.059,-5.7619,False,False,-13.97835475,-4.659451583333333,-9.7874141,-3.2624713666666665,-4.659451583333333,-3.2624713666666665,0.0,0.0,0.15507582333333358,0.23711889333333325,False,3.56604245,3.566041462915595,23.73272,90.0,90.0,120.00000924927218,261.36715094042376,
6.3026,2dm-519,2dm-4717,mp-30031,bottom-up,BaF2,Ba1 F2,AB2,Ba-F,2,mp-30031_sub_round2highcri2-relax,164,P-3m1,Ba|F,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",6.3026,-0.5634,-6.866,False,False,-16.73750127,-5.579167089999999,-13.74657915,-4.58219305,-5.579167089999999,-4.58219305,-0.0,-0.0,0.07157309333333295,0.19078525000000024,False,4.21307693,4.213075023099739,23.529845,90.0,90.0,119.99998865947384,361.6998509119475,
0.0,2dm-520,2dm-4348,mp-568746,bottom-up,As2Pt,As2 Pt1,AB2,As-Pt,2,mp-568746_sub_round2highcri2-relax,11,P2_1/m,As|Pt,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-30.89076856,-5.148461426666667,-26.38736693,-4.397894488333333,-5.148461426666667,-4.397894488333333,-2.4e-06,-2.4e-06,0.24984635666666755,0.4943380208333332,False,3.6309100081746344,5.674371464695395,24.5104866934174,107.2043193224771,90.03996823183219,90.02517259607895,482.397204808808,
5.0287,2dm-521,2dm-5507,mp-23218,bottom-up,BiF3,Bi1 F3,AB3,Bi-F,2,mp-23218_sub_round2highcri2-relax,147,P-3,Bi|F,147,P-3,-3,trigonal,spglib,-P 3,5.0287,-1.4915,-6.5202,True,,-37.76161092,-4.720201365,-28.47569228,-3.559461535,-4.720201365,-3.559461535,0.0,0.0,0.1065294687499998,0.11756090062499958,False,6.138143840000018,6.138143953125939,23.442852,90.0,90.0,120.00000560983104,764.9185334019501,
0.0,2dm-522,2dm-3377,mp-10264,bottom-up,PdSe,Pd1 Se1,AB,Pd-Se,2,mp-10264_sub_round2highcri2-relax,164,P-3m1,Pd|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.99756356,-4.49939089,-13.33942989,-3.3348574725,-4.49939089,-3.3348574725,1e-06,1e-06,0.07266800749999991,0.1610436022916666,False,3.97511566,3.9751153962594614,23.822772,90.0,90.0,120.00000219477073,326.00362284918157,
1.5558999999999998,2dm-523,2dm-5050,mp-850131,bottom-up,PtSe2,Pt1 Se2,AB2,Pt-Se,2,mp-850131_sub_round2highcri2-relax,14,P2_1/c,Pt|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.5558999999999998,-2.2955,-3.8514,False,False,-27.77692682,-4.629487803333333,-22.83418507,-3.8056975116666667,-4.629487803333333,-3.8056975116666667,0.0,0.0,0.15809423500000008,0.10758514333333391,False,5.700540039214677,5.895846241968406,21.127412506712954,76.53293443679868,89.9287218967634,90.00047983952174,690.5569136758211,
0.40720000000000045,2dm-524,2dm-3692,mp-27638,bottom-up,PdCl2,Cl2 Pd1,AB2,Cl-Pd,2,mp-27638_sub_round2highcri2-relax,164,P-3m1,Cl|Pd,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.40720000000000045,-3.8861,-4.2933,False,False,-9.79732244,-3.2657741466666668,-7.09264492,-2.364214973333333,-3.2657741466666668,-2.364214973333333,1.9993838,1.9993838,0.07236909333333363,0.16794316444444446,False,3.67567862,3.6756788269217653,23.007692,90.0,90.0,119.99999813778159,269.2023108512745,
0.0,2dm-525,2dm-3486,mp-20826,bottom-up,AuS,Au1 S1,AB,Au-S,2,mp-20826_sub_round2highcri2-relax,59,Pmmn,Au|S,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-13.41115952,-3.35278988,-9.88571798,-2.471429495,-3.35278988,-2.471429495,-7.6e-06,-7.6e-06,0.08832562499999996,0.2355574789843753,False,2.87470903,3.69861291,23.889425,90.0,90.0,90.0,254.00278073738394,
2.869,2dm-526,,mp-569578,bottom-up,TaCl5,Cl5 Ta1,AB5,Cl-Ta,2,mp-569578_sub_round2highcri2-relax,2,P-1,Cl|Ta,2,P-1,-1,triclinic,spglib,-P 1,2.869,-2.3485,-5.2175,False,False,-57.81648547,-4.818040455833334,-51.19949175,-4.2666243125,-4.818040455833334,-4.2666243125,0.0,0.0,0.10009032083333302,0.04081464888888853,False,6.328675454628442,6.7410684454989696,30.73554998619639,100.70897007464117,69.87695397926161,61.84387556468039,984.8363786550098,
0.0,2dm-527,2dm-4348,mp-568746,bottom-up,Sb2Pt,Pt1 Sb2,AB2,Pt-Sb,2,mp-568746_sub_round2highcri2-relax,11,P2_1/m,Pt|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-29.56062185,-4.926770308333333,-23.79332488,-3.965554146666667,-4.926770308333333,-3.965554146666667,-1.31e-05,-1.31e-05,0.19865014666666658,0.324937376666667,False,3.8225192074443943,5.967851658823047,24.52507009368048,106.94020536423162,90.03977550282815,90.08655747493843,535.194667022093,
2.5048999999999997,2dm-528,2dm-3628,mp-22849,bottom-up,AsBr3,As1 Br3,AB3,As-Br,2,mp-22849_sub_round2highcri2-relax,162,P-31m,As|Br,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.5048999999999997,-2.406,-4.9109,False,False,-22.57870439,-2.82233804875,-20.11241446,-2.5140518075,-2.82233804875,-2.5140518075,-0.0,-0.0,0.09282394624999979,0.029545161250000174,False,6.66665142,6.666651404501955,23.649843,90.0,90.0,120.00000007690088,910.2787150388391,
2.2398000000000002,2dm-529,2dm-3709,mp-1880,bottom-up,NCl3,Cl3 N1,AB3,Cl-N,2,mp-1880_sub_round2highcri2-relax,31,Pmn2_1,Cl|N,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.2398000000000002,-3.2693,-5.5091,True,False,-23.61991058,-2.9524888225,-20.77202617,-2.59650327125,-2.9524888225,-2.59650327125,0.0,0.0,0.04437871249999992,0.016229895416667084,False,4.13638883,10.40794025,23.123083,90.0,90.0,90.0,995.4785009038461,
0.0,2dm-530,2dm-3203,mp-1170,bottom-up,Te2C,C1 Te2,AB2,C-Te,2,mp-1170_sub_round2highcri2-relax,164,P-3m1,C|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-11.41426368,-3.8047545599999997,-10.56185395,-3.520617983333333,-3.8047545599999997,-3.520617983333333,-5.05e-05,-5.05e-05,0.11250426000000058,1.3649295208333334,False,3.37956974,3.3795696718427872,23.541274,90.0,90.0,120.00000066713302,232.85384194899362,
3.8505000000000003,2dm-531,2dm-3771,mp-1581,bottom-up,P2O3,O3 P2,A2B3,O-P,2,mp-1581_sub_round2highcri2-relax,4,P2_1,O|P,4,P2_1,2,monoclinic,spglib,P 2yb,3.8505000000000003,-0.635,-4.4855,False,False,-66.79097193,-6.679097193,-63.33648969,-6.333648969,-6.679097193,-6.333648969,0.0,0.0,0.0623318424999999,0.08756402170476107,False,4.51276874,7.767875656924241,22.246517378926708,104.76041867046368,90.0,90.0,754.1082339698916,
0.0,2dm-532,2dm-3059,mp-11493,bottom-up,LuSi2,Lu1 Si2,AB2,Lu-Si,2,mp-11493_sub_round2highcri2-relax,123,P4/mmm,Lu|Si,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-14.45151655,-4.817172183333333,-12.14514429,-4.04838143,-4.817172183333333,-4.04838143,1.05e-05,1.05e-05,,0.8385501466666669,False,3.70610504,3.70610504,23.77951,90.0,90.0,90.0,326.6166721603306,
1.8030999999999997,2dm-533,2dm-3464,mp-22883,bottom-up,SiF2,F2 Si1,AB2,F-Si,2,mp-22883_sub_round2highcri2-relax,164,P-3m1,F|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.8030999999999997,-2.9432,-4.7463,False,False,-13.88544911,-4.628483036666666,-11.97862557,-3.99287519,-4.628483036666666,-3.99287519,-0.0,-0.0,0.11349876666666647,1.0396351766666667,False,3.4985717100000002,3.498572633905635,23.73272,90.0,90.0,120.00000206176404,251.57055789857563,
0.0047999999999999154,2dm-534,,mp-611062,bottom-up,EuBi2,Bi2 Eu1,AB2,Bi-Eu,2,mp-611062_sub_round2highcri2-relax,6,Pm,Bi|Eu,6,Pm,m,monoclinic,spglib,P -2y,0.0047999999999999154,-2.1703,-2.1751,False,False,-18.72822125,-6.242740416666667,-11.74817534,-3.9160584466666664,-6.242740416666667,-3.9160584466666664,6.9992298,6.9992298,0.5413117916666672,0.3952249666666665,False,4.26550622,5.309199721884905,23.17336028885367,92.46507901939991,90.0,90.0,524.3081198387498,
1.8210000000000002,2dm-535,2dm-4821,mp-641,bottom-up,P2Se3,P2 Se3,A2B3,P-Se,2,mp-641_sub_round2highcri2-relax,7,Pc,P|Se,7,Pc,m,monoclinic,spglib,P -2yc,1.8210000000000002,-1.9566,-3.7776,False,False,-42.96082901,-4.296082901,-40.9109906,-4.0910990599999995,-4.296082901,-4.0910990599999995,0.0,0.0,0.11346944850000096,0.02341715028124991,False,4.517464148834073,11.42848706387199,22.708289,90.0,90.0,90.01332013268133,1172.3785303040358,
0.4586999999999999,2dm-536,2dm-5781,mp-556516,bottom-up,Al2Te,Al2 Te1,AB2,Al-Te,2,mp-556516_sub_round2highcri2-relax,147,P-3,Al|Te,147,P-3,-3,trigonal,spglib,-P 3,0.4586999999999999,-1.4392,-1.8979,True,False,-86.38253698,-3.1993532214814815,-74.42819819,-2.756599932962963,-3.1993532214814815,-2.756599932962963,0.0,0.0,0.3991242840740741,0.5966537368518514,False,11.93546338,11.935463088103544,23.381968,90.0,90.0,119.99999808201366,2884.630961116285,
0.0,2dm-537,2dm-3902,mp-27978,bottom-up,PuF3,F3 Pu1,AB3,F-Pu,2,mp-27978_sub_round2highcri2-relax,59,Pmmn,F|Pu,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-67.93241017,-8.49155127125,-58.02797469,-7.25349683625,-8.49155127125,-7.25349683625,9.9990209,9.9990209,0.2254970187499996,0.09987380125000023,False,3.64636069,7.19157742,24.890906,90.0,90.0,90.0,652.716348827313,
0.5471999999999999,2dm-538,2dm-3786,mp-27678,bottom-up,Sc2Br3,Br3 Sc2,A2B3,Br-Sc,2,mp-27678_sub_round2highcri2-relax,12,C2/m,Br|Sc,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.5471999999999999,-1.1654,-1.7126,False,False,-48.97935357,-4.897935357,-39.06119729,-3.9061197290000003,-4.897935357,-3.9061197290000003,0.0,0.0,0.06679468199999983,0,False,3.64793601,9.48348756017412,25.499239730778665,108.07899846855811,90.0,101.08884299187423,821.2554502550244,
0.0,2dm-539,2dm-3059,mp-11493,bottom-up,LuGe2,Ge2 Lu1,AB2,Ge-Lu,2,mp-11493_sub_round2highcri2-relax,123,P4/mmm,Ge|Lu,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.60288696,-4.534295653333333,-6.80466047,-2.2682201566666667,-4.534295653333333,-2.2682201566666667,1.4e-06,1.4e-06,,0.6318982933333332,False,3.52267296,3.52267296,23.77951,90.0,90.0,90.0,295.0852848223348,
0.0,2dm-540,2dm-4999,mp-571258,bottom-up,Er6Cl7,Cl7 Er6,A6B7,Cl-Er,2,mp-571258_sub_round2highcri2-relax,2,P-1,Cl|Er,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-59.65971907,-4.589209159230769,-46.40724221,-3.569787862307692,-4.589209159230769,-3.569787862307692,0.4688944,0.4688944,0.09397273615384627,0.09843293282051224,False,3.620069310477659,9.997868069018391,29.1952690827599,82.40735876829238,84.7452247571635,79.5800918633795,1027.6404148836539,
0.0,2dm-541,2dm-5639,mp-583234,bottom-up,Sb4Cl,Cl1 Sb4,AB4,Cl-Sb,2,mp-583234_sub_round2highcri2-relax,10,P2/m,Cl|Sb,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-76.75671014,-3.837835507,-66.75414071,-3.3377070355000003,-3.837835507,-3.3377070355000003,1.4e-06,1.4e-06,0.0890474685,0.06525450650000053,False,4.23171555,12.674364665232153,33.7190085428133,90.11164287665255,90.0,90.0,1808.4921903189925,
0.8010000000000002,2dm-542,2dm-4040,mp-570219,bottom-up,TlI3,I3 Tl1,AB3,I-Tl,2,mp-570219_sub_round2highcri2-relax,12,C2/m,I|Tl,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.8010000000000002,-2.9495,-3.7505,False,False,-15.59576842,-1.9494710525,-9.21593937,-1.15199242125,-1.9494710525,-1.15199242125,-0.0,-0.0,0.0955674525000001,0.1245832037500001,False,7.410598398546532,7.407604004942947,23.221788692568342,85.04591752962885,80.05836410639077,59.986627206173104,1087.2465310107557,
1.1287999999999996,2dm-543,2dm-4305,mp-31053,bottom-up,Au2Se,Au2 Se1,AB2,Au-Se,2,mp-31053_sub_round2highcri2-relax,129,P4/nmm,Au|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.1287999999999996,-2.5849,-3.7137,True,False,-20.18720175,-3.364533625,-11.87627012,-1.9793783533333331,-3.364533625,-1.9793783533333331,-0.0,-0.0,0.14292961833333373,0.04847864666666668,False,5.79444523,5.793447278101769,22.551090119585247,104.26897971039789,90.0,90.0,733.6808025529115,
0.08850000000000069,2dm-544,2dm-4487,mp-570997,bottom-up,OsF3,F3 Os1,AB3,F-Os,2,mp-570997_sub_round2highcri2-relax,162,P-31m,F|Os,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.08850000000000069,-4.2608,-4.3493,False,False,-42.71924213,-5.33990526625,-33.25012388,-4.156265485,-5.33990526625,-4.156265485,-0.0,-0.0,0.058262003333333645,0.3898709557500002,False,4.778804939921081,4.77884651504035,22.681546439726297,89.98321925697115,90.03356177912057,119.99971927312374,448.5871548926363,
1.9365,2dm-545,2dm-5582,mp-571558,bottom-up,ZnI2,I2 Zn1,AB2,I-Zn,2,mp-571558_sub_round2highcri2-relax,147,P-3,I|Zn,147,P-3,-3,trigonal,spglib,-P 3,1.9365,-1.6208,-3.5573,False,False,-17.21774894,-1.9130832155555555,-7.81088214,-0.8678757933333334,-1.9130832155555555,-0.8678757933333334,-0.0,-0.0,0.08091621111111102,0.1411254375694444,False,7.0402665,7.040265849342829,23.168642,90.0,90.0,119.9999983711509,994.5105070106373,
0.6802999999999999,2dm-546,2dm-3099,mp-10009,bottom-up,TlSe,Se1 Tl1,AB,Se-Tl,2,mp-10009_sub_round2highcri2-relax,187,P-6m2,Se|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.6802999999999999,-2.3986,-3.0789,False,False,-12.41450294,-3.103625735,-7.59963228,-1.89990807,-3.103625735,-1.89990807,-0.0,-0.0,0.07859303750000013,0.10108154999999996,False,4.18242474,4.182423688423046,25.019273,90.0,90.0,120.00000831716002,379.0194017739047,
0.6859999999999999,2dm-547,2dm-3756,mp-21405,bottom-up,BTe,B1 Te1,AB,B-Te,2,mp-21405_sub_round2highcri2-static,2,P-1,B|Te,2,P-1,-1,triclinic,spglib,-P 1,0.6859999999999999,-1.4592,-2.1452,False,False,-18.52049937,-4.6301248425,-17.56682354,-4.391705885,-4.6301248425,-4.391705885,0.0,0.0,0.06516999875000007,0.2803460191666671,False,3.5858112638713986,4.402656108913459,23.4221647852498,72.46601168893311,78.4023227906622,65.11510130378454,318.6708911881114,
1.8755000000000002,2dm-548,2dm-3968,mp-37036,bottom-up,As2O3,As2 O3,A2B3,As-O,2,mp-37036_sub_round2highcri2-relax,6,Pm,As|O,6,Pm,m,monoclinic,spglib,P -2y,1.8755000000000002,-2.1462,-4.0217,False,False,-28.56917968,-5.713835936000001,-26.36888263,-5.273776526000001,-5.713835936000001,-5.273776526000001,0.0,0.0,0.23940710399999965,0.3303791029999985,False,3.3522794,4.9637584637366,22.007893565022993,94.40598288948208,90.0,90.0,365.1270183929884,
0.0,2dm-549,2dm-3486,mp-20826,bottom-up,AgS,Ag1 S1,AB,Ag-S,2,mp-20826_sub_round2highcri2-relax,59,Pmmn,Ag|S,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-12.71323445,-3.1783086125,-8.24783498,-2.061958745,-3.1783086125,-2.061958745,-8.8e-06,-8.8e-06,0.10146957750000007,0.17682263648437546,False,2.76321223,4.26095132,23.889425,90.0,90.0,90.0,281.27200676487365,
0.0,2dm-550,2dm-3189,mp-1334,bottom-up,Sc2Ge,Ge1 Sc2,AB2,Ge-Sc,2,mp-1334_sub_round2highcri2-relax,164,P-3m1,Ge|Sc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.92828656,-5.642762186666666,-10.26250721,-3.420835736666667,-5.642762186666666,-3.420835736666667,0.3895222,0.3895222,0.7487051633333333,0.8695991766666671,False,3.79354569,3.7935440487952814,22.695846,90.0,90.0,119.99999778377271,282.85734962819583,
0.0,2dm-551,2dm-4813,mp-570451,bottom-up,Ta2S3,S3 Ta2,A2B3,S-Ta,2,mp-570451_sub_round2highcri2-relax,11,P2_1/m,S|Ta,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-81.51240582,-8.151240582,-74.45292205,-7.445292204999999,-8.151240582,-7.445292204999999,1.9e-06,1.9e-06,0.18388295400000132,0.08220851567187637,False,3.3314356383773522,9.54759936806285,24.165263947293695,79.0374665974271,90.01142447953887,90.00026717091433,754.6035277395731,
2.646,2dm-552,2dm-5027,mp-632403,bottom-up,ZnI2,I2 Zn1,AB2,I-Zn,2,mp-632403_sub_round2highcri2-relax,115,P-4m2,I|Zn,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,2.646,-1.2195,-3.8655,False,False,-6.10529327,-2.0350977566666666,-2.85673023,-0.95224341,-2.0350977566666666,-0.95224341,-0.0,-0.0,0.09160709,0.019110896458333304,False,4.156973384131505,4.15575731897174,22.753397196546572,90.16599265356349,90.0607448987956,89.81616641378352,393.06952383056233,
7.1079,2dm-553,2dm-3582,mp-27979,bottom-up,YF3,F3 Y1,AB3,F-Y,2,mp-27979_sub_round2highcri2-relax,59,Pmmn,F|Y,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,7.1079,-0.8479,-7.9558,True,False,-56.26099148,-7.032623935,-48.08993382,-6.0112417275,-7.032623935,-6.0112417275,-0.0,-0.0,0.17244199375000058,0.09862573937499963,False,3.42481171,6.94225771,24.85506,90.0,90.0,90.0,590.9520548343129,
0.0,2dm-554,2dm-3921,mp-740,bottom-up,NdS3,Nd1 S3,AB3,Nd-S,2,mp-740_sub_round2highcri2-relax,129,P4/nmm,Nd|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-43.01922279,-5.37740284875,-40.7392998,-5.092412475,-5.37740284875,-5.092412475,-1.6e-06,-1.6e-06,0.0455129787500006,0.051710486484374485,False,3.78975934,3.78991489,29.438976,90.0,90.0,90.0,422.82804839413427,
0.4607999999999999,2dm-555,2dm-4342,mp-554340,bottom-up,MoBr2,Br2 Mo1,AB2,Br-Mo,2,mp-554340_sub_round2highcri2-relax,14,P2_1/c,Br|Mo,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.4607999999999999,-2.0228,-2.4836,False,False,-27.9699969,-4.66166615,-22.4099036,-3.7349839333333335,-4.66166615,-3.7349839333333335,8.0029177,8.0029177,,0.7326055461111105,False,4.23684453,6.921084824945671,21.55465793270932,106.51308574946492,90.0,90.0,605.9899282763116,
1.2858,2dm-556,2dm-3968,mp-37036,bottom-up,P2O3,O3 P2,A2B3,O-P,2,mp-37036_sub_round2highcri2-relax,6,Pm,O|P,6,Pm,m,monoclinic,spglib,P -2y,1.2858,-4.7611,-6.0469,True,False,-31.31271569,-6.262543138,-29.65462219,-5.930924438,-6.262543138,-5.930924438,-0.0,-0.0,0.2991091319999999,0.5041180767047608,False,3.45179941,5.731734891095868,22.19548056568292,105.93971380662617,90.0,90.0,422.2489770383639,
0.9340000000000002,2dm-557,2dm-3574,mp-23229,bottom-up,RuF2,F2 Ru1,AB2,F-Ru,2,mp-23229_sub_round2highcri2-relax,164,P-3m1,F|Ru,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9340000000000002,-3.0834,-4.0174,False,False,-15.48883114,-5.162943713333333,-11.62539854,-3.875132846666667,-5.162943713333333,-3.875132846666667,-0.0,-0.0,0.06988163333333297,0.5657361794444444,False,3.2521251200000005,3.252124630443946,22.810979,90.0,90.0,119.99998154475047,208.93397350626844,
0.0,2dm-558,2dm-4301,mp-562100,bottom-up,TaSe3,Se3 Ta1,AB3,Se-Ta,2,mp-562100_sub_round2highcri2-relax,11,P2_1/m,Se|Ta,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-98.97718453,-6.186074033125,-89.60846776,-5.600529235,-6.186074033125,-5.600529235,-1.68e-05,-1.68e-05,0.05692705687500066,0.05181027124999993,False,5.40167859382688,6.989559972469512,26.33370808119179,90.26366050119275,82.61059282395794,89.9871764485816,985.970569388663,
0.0,2dm-559,2dm-3563,mp-20738,bottom-up,Sn2Os,Os1 Sn2,AB2,Os-Sn,2,mp-20738_sub_round2highcri2-relax,123,P4/mmm,Os|Sn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-17.96011459,-5.986704863333333,-11.22466081,-3.741553603333333,-5.986704863333333,-3.741553603333333,1.4e-06,1.4e-06,0.24412922000000004,0.4261543450000005,False,3.14924059,3.14924059,22.803662,90.0,90.0,90.0,226.16025017350842,
0.0,2dm-560,2dm-4728,mp-570122,bottom-up,W3Se4,Se4 W3,A3B4,Se-W,2,mp-570122_sub_round2highcri2-relax,164,P-3m1,Se|W,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-51.90702731,-7.415289615714285,-45.59320119,-6.513314455714286,-7.415289615714285,-6.513314455714286,6e-06,6e-06,0.029274911428571748,0.61245262,False,3.24668744,3.2373498960685527,29.27021365793639,90.95583281382561,90.0,120.09545839935114,266.126028618255,
0.0,2dm-561,2dm-4348,mp-568746,bottom-up,PtN2,N2 Pt1,AB2,N-Pt,2,mp-568746_sub_round2highcri2-relax,11,P2_1/m,N|Pt,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-34.92203839,-5.8203397316666665,-30.67912715,-5.113187858333333,-5.8203397316666665,-5.113187858333333,0.0196814,0.0196814,1.2734889916666665,1.500251360080001,False,3.04179798079821,5.666621424696654,24.519531197948982,106.49623847144738,89.2786830764028,89.80418083299887,405.19695273940516,
3.0761000000000003,2dm-562,2dm-3521,mp-2632,bottom-up,GaBr3,Br3 Ga1,AB3,Br-Ga,2,mp-2632_sub_round2highcri2-relax,26,Pmc2_1,Br|Ga,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,3.0761000000000003,-2.4901,-5.5662,False,False,-22.25597616,-2.78199702,-15.06389126,-1.8829864075,-2.78199702,-1.8829864075,-0.0,-0.0,0.018175227500000002,0.037119925000000276,False,6.74897931,6.31473679,22.61305,90.0,90.0,90.0,963.7235967946783,
2.5154,2dm-563,2dm-3495,mp-27725,bottom-up,AgBr,Ag1 Br1,AB,Ag-Br,2,mp-27725_sub_round2highcri2-relax,67,Cmme,Ag|Br,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,2.5154,-2.2307,-4.7461,True,False,-10.12479992,-2.53119998,-4.93358574,-1.233396435,-2.53119998,-1.233396435,-0.0,-0.0,0.07507318500000015,0.07073055000000039,False,4.2512537954029055,4.25125370449202,24.122461,90.0,90.0,92.8335413640374,435.4360305655752,
0.0,2dm-564,2dm-3161,mp-1007758,bottom-up,ZrZn,Zn1 Zr1,AB,Zn-Zr,2,mp-1007758_sub_round2highcri2-relax,129,P4/nmm,Zn|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-18.9021231,-4.725530775,-10.46516281,-2.6162907025,-4.725530775,-2.6162907025,-0.0006887,-0.0006887,0.38325348000000004,0.4650905949999995,False,3.0735166,3.0735166,25.689944,90.0,90.0,90.0,242.6801662180769,
0.4800000000000001,2dm-565,2dm-3869,mp-776922,bottom-up,K2O,K2 O1,AB2,K-O,2,mp-776922_sub_round2highcri2-relax,157,P31m,K|O,157,P31m,3m,trigonal,spglib,P 3 -2,0.4800000000000001,-0.7836,-1.2636,False,False,-30.15109734,-3.3501219266666666,-20.35555999,-2.2617288877777777,-3.3501219266666666,-2.2617288877777777,-0.0,-0.0,0.10401241111111137,0.05827347333333277,False,7.0824021190071775,7.081057147523779,22.643573404857428,90.04761339431286,90.04252461190617,120.01941812855208,983.2608029113642,
0.0,2dm-566,2dm-4412,mp-504594,bottom-up,HfI,Hf1 I1,AB,Hf-I,2,mp-504594_sub_round2highcri2-relax,164,P-3m1,Hf|I,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-25.07197871,-6.2679946775,-21.15812171,-5.2895304275,-6.2679946775,-5.2895304275,0.0003411,0.0003411,0.06041474750000031,0.05870317083333365,False,3.65075387,3.650752540978927,26.166721,90.0,90.0,119.99999382960071,302.0264047349991,
1.0219999999999998,2dm-567,2dm-4588,mp-9548,bottom-up,SiBi,Bi1 Si1,AB,Bi-Si,2,mp-9548_sub_round2highcri2-relax,2,P-1,Bi|Si,2,P-1,-1,triclinic,spglib,-P 1,1.0219999999999998,-0.8312,-1.8532,False,False,-53.00801476,-4.417334563333333,-40.81238531,-3.401032109166667,-4.417334563333333,-3.401032109166667,0.0,0.0,0.09714532749999982,0.24447114916666646,False,4.172730234552526,12.012003833535399,25.22895952802864,77.39084957970853,81.93537916909159,79.9721723332754,1208.294408205895,
0.6541999999999999,2dm-6378,2dm-3045,mp-1078500,bottom-up,SiTe,Si1 Te1,AB,Si-Te,2,mp-1078500_sub_round2highcri2-relax,39,Aem2,Si|Te,39,Aem2,mm2,orthorhombic,spglib,A 2 -2c,0.6541999999999999,-0.9554,-1.6096,False,False,-16.06068726,-4.015171815,-14.76713214,-3.691783035,-4.015171815,-3.691783035,0.0,0.0,,0.2687189949999995,False,4.231431807572067,4.231432565940032,22.83918403018169,89.84805194115091,89.84805190652796,89.69163583176996,408.9272260176759,
1.8116,2dm-6379,2dm-3013,mp-1057015,bottom-up,SnTe,Sn1 Te1,AB,Sn-Te,2,mp-1057015_sub_round2highcri2-static,156,P3m1,Sn|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.8116,-1.3905,-3.2021,False,False,-7.46848377,-3.734241885,-4.67281962,-2.33640981,-3.734241885,-2.33640981,0.0,0.0,,0.1272159850000003,False,4.162695,4.162643131140838,22.359770001778283,89.99503845555304,90.0,120.00040424597792,335.5366495385018,
1.6538000000000004,2dm-570,2dm-3676,mp-23315,bottom-up,BrO3,Br1 O3,AB3,Br-O,2,mp-23315_sub_round2highcri2-static,2,P-1,Br|O,2,P-1,-1,triclinic,spglib,-P 1,1.6538000000000004,-4.9765,-6.6303,False,False,-58.74789614,-3.67174350875,-49.20818765,-3.075511728125,-3.67174350875,-3.075511728125,-0.0,-0.0,-0.08435568499999979,0.040865356093750194,False,7.197288908604268,7.215604950062052,22.6851788362459,97.72827484803688,103.66978645260878,99.15365010153518,1111.826288666951,
0.0,2dm-571,2dm-5552,mp-972889,bottom-up,LaGe3,Ge3 La1,AB3,Ge-La,2,mp-972889_sub_round2highcri2-relax,191,P6/mmm,Ge|La,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-17.43008208,-4.35752052,-8.5497002,-2.13742505,-4.35752052,-2.13742505,-2.08e-05,-2.08e-05,,0.8642490213541674,False,5.95578239,5.955782071657673,20.0,90.0,90.0,120.00000737790798,614.3816195623855,
1.6451000000000002,2dm-572,2dm-4306,mp-582549,bottom-up,Ga2Se5,Ga2 Se5,A2B5,Ga-Se,2,mp-582549_sub_round2highcri2-static,1,P1,Ga|Se,1,P1,1,triclinic,spglib,P 1,1.6451000000000002,-1.8796,-3.5247,False,False,-26.32195435,-3.760279192857143,-19.88978161,-2.8413973728571427,-3.760279192857143,-2.8413973728571427,-0.0,-0.0,0.08983531714285764,0.016309891830357248,False,3.8628534431719,7.76714736949274,24.090291330359083,89.75608645530771,88.33856885293892,75.5917047692719,699.7581315813786,
0.47929999999999984,2dm-573,2dm-3817,mp-22854,bottom-up,Pr2Cl5,Cl5 Pr2,A2B5,Cl-Pr,2,mp-22854_sub_round2highcri2-relax,11,P2_1/m,Cl|Pr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.47929999999999984,-2.0674,-2.5467,False,False,-68.00077172,-4.8571979800000005,-59.73646868,-4.26689062,-4.8571979800000005,-4.26689062,1.9984372,1.9984372,0.10686140785714304,0.01729302190476112,False,4.01047971,14.91761039467003,26.42676456693038,116.6936975937498,90.0,90.0,1412.5233708461192,
1.3299999999999996,2dm-574,2dm-3615,mp-1863,bottom-up,GeN,Ge1 N1,AB,Ge-N,2,mp-1863_sub_round2highcri2-relax,12,C2/m,Ge|N,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.3299999999999996,-2.8534,-4.1834,False,False,-74.26931479,-6.189109565833333,-58.46021595,-4.8716846625,-6.189109565833333,-4.8716846625,0.0,0.0,,0.32657544166666685,False,3.103905176494667,9.542622638965122,24.962352810737062,81.45825324445127,82.96539744635898,80.59687025421496,717.6806162042343,
0.0,2dm-575,2dm-4891,mp-973147,bottom-up,YBe5,Be5 Y1,AB5,Be-Y,2,mp-973147_sub_round2highcri2-static,1,P1,Be|Y,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-21.58666995,-3.597778325,-16.44512082,-2.74085347,-3.597778325,-2.74085347,0.1266192,0.1266192,0.2883599916666668,0.5980191954166667,False,2.533439511411709,4.293807858058276,25.924180128092555,89.69757314963447,76.7570384057121,53.848008717154855,218.60535124116606,
0.81,2dm-576,2dm-3611,mp-22853,bottom-up,WBr3,Br3 W1,AB3,Br-W,2,mp-22853_sub_round2highcri2-relax,162,P-31m,Br|W,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.81,-2.3092,-3.1192,True,False,-37.72545533,-4.71568191625,-32.01343756,-4.001679695,-4.71568191625,-4.001679695,6.0034176,6.0034176,0.22639531125000012,0.23517728156249973,False,6.610885034112428,6.60918146242202,22.77168106269613,89.89280063585795,89.87677659182025,60.01343010660777,861.768419032015,
0.022499999999999964,2dm-577,2dm-5148,mp-583463,bottom-up,RuBr3,Br3 Ru1,AB3,Br-Ru,2,mp-583463_sub_round2highcri2-static,162,P-31m,Br|Ru,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.022499999999999964,-3.4779,-3.5004,False,False,-30.60868554,-3.8260856925,-24.25543524,-3.031929405,-3.8260856925,-3.031929405,1.9988116,1.9988116,,0.037471168125000176,False,6.327402,6.327402976914383,22.566854,90.0,90.0,119.99999489268077,782.4427939069308,
4.1563,2dm-578,2dm-4009,mp-570922,bottom-up,BaI2,Ba1 I2,AB2,Ba-I,2,mp-570922_sub_round2highcri2-static,115,P-4m2,Ba|I,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,4.1563,-0.9698,-5.1261,True,False,-9.73320195,-3.2444006499999998,-7.51579799,-2.5052659966666666,-3.2444006499999998,-2.5052659966666666,0.0,0.0,0.2906888700000003,0.20919231375000003,False,5.530908,5.530908,22.656191,90.0,90.0,90.0,693.0742543761075,
1.6842000000000001,2dm-579,2dm-4985,mp-9254,bottom-up,Ga2S5,Ga2 S5,A2B5,Ga-S,2,mp-9254_sub_round2highcri2-static,12,C2/m,Ga|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.6842000000000001,-2.1769,-3.8611,False,False,-29.03731012,-4.14818716,-23.81046595,-3.4014951357142857,-4.14818716,-3.4014951357142857,-0.0,-0.0,0.07582988000000013,0,False,3.58548,7.361720909424507,24.095147637401396,99.1575334279915,90.0,104.09449731937983,608.4911075002173,
0.0,2dm-580,2dm-5552,mp-972889,bottom-up,YGe3,Ge3 Y1,AB3,Ge-Y,2,mp-972889_sub_round2highcri2-relax,191,P6/mmm,Ge|Y,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-19.12973322,-4.782433305,-9.78872221,-2.4471805525,-4.782433305,-2.4471805525,3.93e-05,3.93e-05,0.80137801375,0.7805200979166669,False,5.70835275,5.708352457153935,20.0,90.0,90.0,120.0000016390846,564.3937596895189,
0.0,2dm-581,2dm-4563,mp-692,bottom-up,Tb2Sn,Sn1 Tb2,AB2,Sn-Tb,2,mp-692_sub_round2highcri2-relax,164,P-3m1,Sn|Tb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-12.77200581,-4.25733527,-6.6266925,-2.2088975,-4.25733527,-2.2088975,-0.002763,-0.002763,0.6513155333333338,0.8119393301851856,False,3.49510312,3.495103352015927,22.71677,90.0,90.0,120.0000072686576,240.32402950481574,
3.3407,2dm-582,2dm-5005,mp-755066,bottom-up,B2O3,B2 O3,A2B3,B-O,2,mp-755066_sub_round2highcri2-static,26,Pmc2_1,B|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,3.3407,0.3733,-2.9674,False,False,-79.15899095,-7.915899095,-76.69049997,-7.669049997,-7.915899095,-7.669049997,-0.0,-0.0,0.016171769999999697,0.10871898033333238,False,2.4725934064413018,4.236951613229729,25.735537,90.0,90.0,90.97324703468907,269.57324584495007,
0.2561,2dm-583,,mp-571279,bottom-up,TiBr2,Br2 Ti1,AB2,Br-Ti,2,mp-571279_sub_round2highcri2-relax,11,P2_1/m,Br|Ti,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.2561,-2.1536,-2.4097,False,False,-29.23792573,-4.872987621666667,-24.25496088,-4.04249348,-4.872987621666667,-4.04249348,0.0,0.0,0.0691259758333338,0,False,3.42881044,6.180126978427516,24.425855915016278,96.2898586807528,90.0,90.0,514.4799682391133,
1.9634999999999998,2dm-584,2dm-4486,mp-754815,bottom-up,ScI3,I3 Sc1,AB3,I-Sc,2,mp-754815_sub_round2highcri2-relax,12,C2/m,I|Sc,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.9634999999999998,-1.7294,-3.6929,False,False,-31.8645523,-3.9830690375,-25.71477731,-3.21434716375,-3.9830690375,-3.21434716375,0.0,0.0,0.0888574000000002,0,False,7.189096901396665,7.189094797907647,23.327041856652812,94.82977906860316,94.8297777657365,119.93396577691112,1029.8968498218194,
0.29269999999999996,2dm-585,2dm-3474,mp-2798,bottom-up,SnN,N1 Sn1,AB,N-Sn,2,mp-2798_sub_round2highcri2-relax,12,C2/m,N|Sn,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.29269999999999996,-2.4249,-2.7176,False,False,-67.16409094,-5.597007578333333,-52.3213256,-4.360110466666667,-5.597007578333333,-4.360110466666667,1.27e-05,1.27e-05,,0.3839272379766676,False,3.42920386,10.768801001425706,24.74324399184025,93.00723765036591,90.0,99.16159250910235,900.7979544928173,
0.0,2dm-6380,2dm-3751,mp-25547,bottom-up,TcO2,O2 Tc1,AB2,O-Tc,2,mp-25547_sub_round2highcri2-relax,11,P2_1/m,O|Tc,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-48.2204377,-8.036739616666667,-42.18990352,-7.031650586666667,-8.036739616666667,-7.031650586666667,2.4e-06,2.4e-06,,0.13817803666666606,False,2.792791504578251,5.008010821821679,21.952155438144317,104.73744843151869,90.87283038862383,90.00147927447465,296.892451787299,
0.7646000000000002,2dm-587,2dm-3615,mp-1863,bottom-up,GeBi,Bi1 Ge1,AB,Bi-Ge,2,mp-1863_sub_round2highcri2-relax,2,P-1,Bi|Ge,2,P-1,-1,triclinic,spglib,-P 1,0.7646000000000002,-1.3011,-2.0657,False,False,-49.36445507,-4.113704589166667,-23.66208878,-1.9718407316666668,-4.113704589166667,-1.9718407316666668,0.0,0.0,0.1182978383333333,0.14679098083333297,False,4.250514206718371,12.325057353963114,24.962979989140713,79.07295628387058,82.90538012690565,80.11936187753882,1259.3922966821924,
0.0,2dm-588,2dm-5074,mp-998972,bottom-up,ZrAg,Ag1 Zr1,AB,Ag-Zr,2,mp-998972_sub_round2highcri2-relax,129,P4/nmm,Ag|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-22.26286697,-5.5657167425,-14.33957417,-3.5848935425,-5.5657167425,-3.5848935425,-4e-06,-4e-06,0.309358,0.2466266775000001,False,3.09171027,3.09171027,24.42588,90.0,90.0,90.0,233.4789848459597,
1.2236,2dm-589,2dm-4821,mp-641,bottom-up,Sb2Se3,Sb2 Se3,A2B3,Sb-Se,2,mp-641_sub_round2highcri2-relax,7,Pc,Sb|Se,7,Pc,m,monoclinic,spglib,P -2yc,1.2236,-1.8962,-3.1198,False,False,-39.42253739,-3.9422537390000003,-35.11794125,-3.511794125,-3.9422537390000003,-3.511794125,0.0,0.0,0.15659315799999973,0.06175595499999931,False,4.351905652149572,13.000166419437122,22.708289,90.0,90.0,89.9758695456,1284.7326385982944,
0.0,2dm-590,2dm-4856,mp-945077,bottom-up,ScSe3,Sc1 Se3,AB3,Sc-Se,2,mp-945077_sub_round2highcri2-relax,129,P4/nmm,Sc|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-41.628204,-5.2035255,-36.38223958,-4.5477799475,-5.2035255,-4.5477799475,-3.7e-06,-3.7e-06,0.04816501250000016,0.044434494902344746,False,3.84275344,3.84275298,29.216602,90.0,90.0,90.0,431.4343228231571,
2.4297,2dm-591,2dm-4627,mp-720,bottom-up,BCl,B1 Cl1,AB,B-Cl,2,mp-720_sub_round2highcri2-relax,57,Pbcm,B|Cl,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,2.4297,-2.3627,-4.7924,False,False,-25.3172527,-3.1646565875,-24.39458436,-3.049323045,-3.1646565875,-3.049323045,-0.0,-0.0,0.034872641250000225,1.7459616402777782,False,7.44014891,5.25789463,23.094001,90.0,90.0,90.0,903.4262109122012,
0.0,2dm-592,2dm-3615,mp-1863,bottom-up,CN,C1 N1,AB,C-N,2,mp-1863_sub_round2highcri2-relax,2,P-1,C|N,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-100.23357556,-8.352797963333334,-99.01973474,-8.251644561666668,-8.352797963333334,-8.251644561666668,-1.7e-06,-1.7e-06,-0.005898001666668762,0.23554912172666675,False,2.360219261791313,7.9936669115465255,25.45455352199999,58.983756956205475,79.21273488686828,79.34092826258176,402.06672514797015,
2.6818000000000004,2dm-593,2dm-3495,mp-27725,bottom-up,AgCl,Ag1 Cl1,AB,Ag-Cl,2,mp-27725_sub_round2highcri2-relax,67,Cmme,Ag|Cl,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,2.6818000000000004,-2.5616,-5.2434,True,False,-10.90969272,-2.72742318,-5.6935097,-1.423377425,-2.72742318,-1.423377425,-0.0,-0.0,0.08197944875000007,0.040024519999999786,False,4.236686743744351,4.236687565418076,24.122461,90.0,90.0,92.79884303450491,432.47004957277295,
0.8606999999999998,2dm-594,2dm-5781,mp-556516,bottom-up,In2Se,In2 Se1,AB2,In-Se,2,mp-556516_sub_round2highcri2-relax,143,P3,In|Se,143,P3,3,trigonal,spglib,P 3,0.8606999999999998,-1.3362,-2.1969,True,False,-86.43357065,-3.201243357407407,-43.46312148,-1.6097452399999999,-3.201243357407407,-1.6097452399999999,0.0,0.0,0.1584180514814817,0.1294286692592599,False,12.047459600000009,12.047459712727665,23.381968,90.0,90.0,119.99999968888943,2939.020776230355,
4.6651,2dm-595,2dm-4402,mp-570610,bottom-up,ZnF2,F2 Zn1,AB2,F-Zn,2,mp-570610_sub_round2highcri2-static,164,P-3m1,F|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",4.6651,-3.3404,-8.0055,True,False,-11.74569983,-3.9152332766666667,-7.5542182,-2.5180727333333333,-3.9152332766666667,-2.5180727333333333,-0.0,-0.0,,0.07345006666666665,False,3.157813,3.157812508897892,23.451494,90.0,90.0,119.99999466902919,202.522798142985,
0.0,2dm-596,2dm-3244,mp-1009834,bottom-up,FeB2,B2 Fe1,AB2,B-Fe,2,mp-1009834_sub_round2highcri2-relax,123,P4/mmm,B|Fe,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-19.32111621,-6.44037207,-16.26492881,-5.421642936666667,-6.44037207,-5.421642936666667,0.3305381,0.3305381,,1.1305657425,False,2.52952404,2.52952404,22.704718,90.0,90.0,90.0,145.27595350952848,
0.0,2dm-597,2dm-3106,mp-11687,bottom-up,NbSe2,Nb1 Se2,AB2,Nb-Se,2,mp-11687_sub_round2highcri2-static,12,C2/m,Nb|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-58.51945938,-6.502162153333334,-51.15307456,-5.6836749511111115,-6.502162153333334,-5.6836749511111115,-0.0019645,-0.0019645,0.10332108222222214,0.03408478333333331,False,3.5081553099157397,9.277426704348464,23.708919934912114,73.86605624476803,82.69671186541977,79.02837392978167,725.4474877501816,
1.3841999999999999,2dm-598,2dm-5637,mp-29498,bottom-up,MoI2,I2 Mo1,AB2,I-Mo,2,mp-29498_sub_round2highcri2-relax,127,P4/mbm,I|Mo,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,1.3841999999999999,-1.9346,-3.3188,True,False,-180.09222727,-5.002561868611111,-146.44007103,-4.067779750833334,-5.002561868611111,-4.067779750833334,-0.0,-0.0,0.09179376361111036,0,False,12.68491243,12.68795463,28.921682,90.0,90.0,90.0,4654.817271539834,
0.0,2dm-599,2dm-4912,mp-9996,bottom-up,Bi2C,Bi2 C1,AB2,Bi-C,2,mp-9996_sub_round2highcri2-relax,26,Pmc2_1,Bi|C,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,False,-56.28507306,-4.690422755,-42.06845472,-3.50570456,-4.690422755,-3.50570456,-0.0,-0.0,0.09569689916666668,0.9831478625000001,False,3.86405443,10.56670844,25.607718,90.0,90.0,90.0,1045.571744424925,
1.0821,2dm-600,2dm-4629,mp-568971,bottom-up,Au2S,Au2 S1,AB2,Au-S,2,mp-568971_sub_round2highcri2-static,26,Pmc2_1,Au|S,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.0821,-2.823,-3.9051,True,False,-20.97624244,-3.496040406666667,-13.01981077,-2.1699684616666666,-3.496040406666667,-2.1699684616666666,-0.0,-0.0,0.20114009833333357,0.1336165600000001,False,4.623246048548141,7.049726,23.357037000468896,90.0,90.00866634439872,90.0,761.2669728899285,
0.2645000000000004,2dm-601,2dm-4912,mp-9996,bottom-up,SnN2,N2 Sn1,AB2,N-Sn,2,mp-9996_sub_round2highcri2-static,26,Pmc2_1,N|Sn,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.2645000000000004,-2.6853,-2.9498,False,False,-67.90316634,-5.658597195,-57.4449638,-4.787080316666667,-5.658597195,-4.787080316666667,0.0,0.0,,0.9795167450800006,False,3.240258,8.555633,25.607718,90.0,90.0,90.0,709.9088937297918,
0.0,2dm-602,2dm-3801,mp-8732,bottom-up,Nb2S,Nb2 S1,AB2,Nb-S,2,mp-8732_sub_round2highcri2-relax,129,P4/nmm,Nb|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-52.38888061,-8.731480101666667,-44.6705009,-7.445083483333334,-8.731480101666667,-7.445083483333334,-3.47e-05,-3.47e-05,0.07180810666666648,0.06191368660714325,False,3.35588782,3.35588782,27.221538,90.0,90.0,90.0,306.5684998346978,
0.0,2dm-604,2dm-4856,mp-945077,bottom-up,ScS3,S3 Sc1,AB3,S-Sc,2,mp-945077_sub_round2highcri2-relax,129,P4/nmm,S|Sc,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-45.47984552,-5.68498069,-41.76369227,-5.22046153375,-5.68498069,-5.22046153375,4.7e-06,4.7e-06,0.04647457500000041,0,False,3.56277288,3.56277261,29.216602,90.0,90.0,90.0,370.8565442600317,
1.3941,2dm-605,2dm-3784,mp-510584,bottom-up,WO3,O3 W1,AB3,O-W,2,mp-510584_sub_round2highcri2-static,25,Pmm2,O|W,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,1.3941,-4.4801,-5.8742,False,False,-29.42911631,-7.3572790775,-25.93124495,-6.4828112375,-7.3572790775,-6.4828112375,-0.0,-0.0,0.1506108131249997,0.15373372500000038,True,3.711567,3.8018783095498994,22.234055474112903,91.33825075144149,90.0,90.0,313.6575366355093,
4.9739,2dm-606,2dm-4717,mp-30031,bottom-up,BaBr2,Ba1 Br2,AB2,Ba-Br,2,mp-30031_sub_round2highcri2-static,164,P-3m1,Ba|Br,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",4.9739,-0.8289,-5.8028,False,False,-11.67453607,-3.8915120233333336,-9.78588326,-3.2619610866666666,-3.8915120233333336,-3.2619610866666666,0.0,0.0,0.08431518333333354,0.06386133958333318,False,4.90897,4.9089693709055675,23.529845,90.0,90.0,120.00000423923541,491.0552740767595,
0.0,2dm-607,2dm-4839,mvc-14047,bottom-up,ReTe2,Re1 Te2,AB2,Re-Te,2,mvc-14047_sub_round2highcri2-relax,164,P-3m1,Re|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.80063802,-5.933546006666667,-14.86253849,-4.954179496666667,-5.933546006666667,-4.954179496666667,0.9658307,0.9658307,,0.4632620115555559,False,3.72691,3.726910227229253,22.641327,90.0,90.0,119.99999798313276,272.3518656375001,
3.2553000000000005,2dm-608,2dm-3521,mp-2632,bottom-up,GaCl3,Cl3 Ga1,AB3,Cl-Ga,2,mp-2632_sub_round2highcri2-relax,26,Pmc2_1,Cl|Ga,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,3.2553000000000005,-2.7419,-5.9972,True,False,-25.22814741,-3.15351842625,-18.05647273,-2.25705909125,-3.15351842625,-2.25705909125,-0.0,-0.0,0.07850450875000003,0.09323814375000028,False,6.56468046,6.11351869,22.61305,90.0,90.0,90.0,907.5362446273377,
1.0977000000000001,2dm-609,2dm-4985,mp-9254,bottom-up,B2Se5,B2 Se5,A2B5,B-Se,2,mp-9254_sub_round2highcri2-relax,12,C2/m,B|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.0977000000000001,-1.8916,-2.9893,True,False,-31.00610849,-4.42944407,-29.4981472,-4.214021028571429,-4.42944407,-4.214021028571429,0.0,0.0,0.0756314342857145,0,False,3.44229542,7.3071767895767366,24.144616537397066,91.54076345914083,90.0,103.6235753717598,590.007263646013,
1.0777,2dm-610,2dm-3868,mp-568301,bottom-up,NCl3,Cl3 N1,AB3,Cl-N,2,mp-568301_sub_round2highcri2-static,12,C2/m,Cl|N,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.0777,-3.9307,-5.0084,False,False,-19.04996875,-2.38124609375,-16.98101086,-2.1226263575,-2.38124609375,-2.1226263575,0.0,0.0,,0.5874726241666668,False,5.490119272834243,5.4901182395646995,23.53537029896547,97.99194599769723,97.99195647898148,115.22387217752895,619.7537482667211,
1.9031000000000002,2dm-611,2dm-4327,mvc-5760,bottom-up,SbO2,O2 Sb1,AB2,O-Sb,2,mvc-5760_sub_round2highcri2-relax,26,Pmc2_1,O|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.9031000000000002,-0.8495,-2.7526,False,False,-142.06362602,-5.919317750833333,-129.66282519,-5.40261771625,-5.919317750833333,-5.40261771625,0.0,0.0,0.03770210333333335,0.13321625916666768,False,3.20776309,9.910038678433787,30.97253760019388,90.00216107361396,90.0,90.0,984.5877406139839,
0.0,2dm-612,2dm-3684,mp-28149,bottom-up,Sb9Cl2,Cl2 Sb9,A2B9,Cl-Sb,2,mp-28149_sub_round2highcri2-relax,11,P2_1/m,Cl|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-85.06622588,-3.866646630909091,-74.09596355,-3.3679983431818177,-3.866646630909091,-3.3679983431818177,-7.3e-06,-7.3e-06,,0.05686804272727253,False,4.24769796,12.675027075446403,34.944938365599626,91.57741126008207,90.0,90.0,1880.7115571758916,
0.0,2dm-6381,2dm-3309,mp-1080586,bottom-up,CoSi4,Co1 Si4,AB4,Co-Si,2,mp-1080586_sub_round2highcri2-static,125,P4/nbm,Co|Si,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-55.69003781,-5.569003781,-49.29226602,-4.929226602,-5.569003781,-4.929226602,-0.0001709,-0.0001709,,0.4759450309999993,False,5.623666,5.623666,22.924308,90.0,90.0,90.0,724.9954370552799,
0.0,2dm-614,,mp-611062,bottom-up,EuAs2,As2 Eu1,AB2,As-Eu,2,mp-611062_sub_round2highcri2-relax,6,Pm,As|Eu,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-20.96478024,-6.98826008,-17.12866098,-5.70955366,-6.98826008,-5.70955366,6.962584,6.962584,0.5156269700000005,0.3521047803333337,False,3.76739299,4.923332420058375,23.17227102664318,93.00717917839553,90.0,90.0,429.21039920204737,
0.021700000000000053,2dm-615,2dm-5630,mp-7459,bottom-up,WS2,S2 W1,AB2,S-W,2,mp-7459_sub_round2highcri2-relax,11,P2_1/m,S|W,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.021700000000000053,-3.0329,-3.0546,True,False,-46.26077619,-7.710129365,-42.4859486,-7.080991433333334,-7.710129365,-7.080991433333334,0.0,0.0,,0.18308689000000022,False,3.21280435,5.727421483601035,24.146613074435987,90.80552332961358,90.0,90.0,444.2799603423549,
0.0,2dm-616,,mp-985707,bottom-up,Si3Rh,Rh1 Si3,AB3,Rh-Si,2,mp-985707_sub_round2highcri2-relax,127,P4/mbm,Rh|Si,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-93.55992059,-5.847495036875,-81.09440718,-5.06840044875,-5.847495036875,-5.06840044875,0.0,0.0,,0.47410595124999944,False,5.30538736,5.30538736,25.635832,90.0,90.0,90.0,721.5752251577236,
1.2305,2dm-617,2dm-5503,mp-7542,bottom-up,PbN3,N3 Pb1,AB3,N-Pb,2,mp-7542_sub_round2highcri2-relax,164,P-3m1,N|Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2305,-0.1752,-1.4057,False,False,-51.28638248,-6.41079781,-45.56134822,-5.6951685275,-6.41079781,-5.6951685275,0.0,0.0,0.07265752749999965,0.4823213907150006,False,5.54749895,5.547499737170129,21.405434,90.0,90.0,119.99999524647569,570.4915409147546,
4.8702000000000005,2dm-618,2dm-3734,mp-23210,bottom-up,CaBr2,Br2 Ca1,AB2,Br-Ca,2,mp-23210_sub_round2highcri2-relax,164,P-3m1,Br|Ca,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",4.8702000000000005,-0.8229,-5.6931,False,False,-11.45885787,-3.81961929,-9.33954771,-3.1131825699999998,-3.81961929,-3.1131825699999998,0.0,0.0,0.0728196233333338,0,False,4.23095604,4.230955639086354,22.742717,90.0,90.0,120.00000313454406,352.5737298645885,
1.1752,2dm-619,2dm-4243,mp-571122,bottom-up,RuBr2,Br2 Ru1,AB2,Br-Ru,2,mp-571122_sub_round2highcri2-relax,164,P-3m1,Br|Ru,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.1752,-1.7177,-2.8929,True,False,-12.80497238,-4.268324126666667,-9.97156215,-3.32385405,-4.268324126666667,-3.32385405,0.0,0.0,0.08711339666666706,0.1966544811111106,False,3.758969,3.758968190514519,23.240079,90.0,90.0,119.99999832343103,284.3843112305032,
1.7830999999999997,2dm-620,2dm-3502,mp-23273,bottom-up,SBr,Br1 S1,AB,Br-S,2,mp-23273_sub_round2highcri2-static,2,P-1,Br|S,2,P-1,-1,triclinic,spglib,-P 1,1.7830999999999997,-2.6472,-4.4303,True,False,-46.29799811,-2.893624881875,-42.74739712,-2.67171232,-2.893624881875,-2.67171232,0.0,0.0,,0.030931916874999743,False,7.695494945899517,9.138154749685519,25.174839053770555,104.0842424048133,104.51743933008248,90.36028367192691,1658.0419535705726,
0.0,2dm-621,2dm-5830,mp-569581,bottom-up,P2Pd,P2 Pd1,AB2,P-Pd,2,mp-569581_sub_round2highcri2-relax,147,P-3,P|Pd,147,P-3,-3,trigonal,spglib,-P 3,0.0,,,False,True,-46.42671359,-5.158523732222222,-39.59601363,-4.39955707,-5.158523732222222,-4.39955707,2.4e-06,2.4e-06,,0.6050085377777776,False,6.83566208,6.835662700803078,22.860006,90.0,90.0,120.00000193784646,925.0563172096462,
0.06440000000000001,2dm-622,2dm-3762,mp-22858,bottom-up,BF,B1 F1,AB,B-F,2,mp-22858_sub_round2highcri2-relax,1,P1,B|F,1,P1,1,triclinic,spglib,P 1,0.06440000000000001,-3.3811,-3.4455,False,False,-18.98507069,-4.7462676725,-17.35930054,-4.339825135,-4.7462676725,-4.339825135,0.0,0.0,0.868085625,1.3905354442361109,False,2.9739047791611375,2.1216936862316134,23.682696986879463,90.14534727563205,98.28707830027844,97.00633659586386,146.73576460187346,
0.0,2dm-623,2dm-5531,mp-570197,bottom-up,P2Pt,P2 Pt1,AB2,P-Pt,2,mp-570197_sub_round2highcri2-relax,123,P4/mmm,P|Pt,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-16.02123596,-5.340411986666666,-14.25421999,-4.751406663333333,-5.340411986666666,-4.751406663333333,1.9e-06,1.9e-06,,0.9740023266666675,False,2.89803472,2.89803472,23.530469,90.0,90.0,90.0,197.62312020365528,
0.0,2dm-624,2dm-5531,mp-570197,bottom-up,PtN2,N2 Pt1,AB2,N-Pt,2,mp-570197_sub_round2highcri2-relax,47,Pmmm,N|Pt,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-21.61088865,-7.20362955,-19.34460998,-6.448203326666667,-7.20362955,-6.448203326666667,1e-07,1e-07,-0.9519384966666671,0.11696154174666784,False,3.747071372757732,3.182459874909577,23.396581362998003,91.28104608510537,89.97602859162721,89.99878080871966,278.9322351549018,
1.1042999999999998,2dm-625,2dm-2995,mp-1201,bottom-up,Bi2S3,Bi2 S3,A2B3,Bi-S,2,mp-1201_sub_round2highcri2-relax,164,P-3m1,Bi|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.1042999999999998,-1.4379,-2.5422,False,False,-21.87236938,-4.374473876,-18.31626644,-3.663253288,-4.374473876,-3.663253288,0.0,0.0,0.05873338199999978,0.0046670425000003846,False,4.03866024,4.038660928408673,25.294263,90.0,90.0,119.99999436140462,357.29537784235,
0.0,2dm-626,2dm-3607,mp-28116,bottom-up,ZrI2,I2 Zr1,AB2,I-Zr,2,mp-28116_sub_round2highcri2-relax,164,P-3m1,I|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-13.86487331,-4.621624436666667,-11.4426612,-3.8142204,-4.621624436666667,-3.8142204,0.0001585,0.0001585,,0.1354339024999991,False,3.77756371,3.7775635961300034,22.995423,90.0,90.0,120.00000951480199,284.1813512841722,
0.0,2dm-627,,mp-985707,bottom-up,IrPb3,Ir1 Pb3,AB3,Ir-Pb,2,mp-985707_sub_round2highcri2-relax,127,P4/mbm,Ir|Pb,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-76.81527284,-4.8009545525,-44.40213792,-2.77513362,-4.8009545525,-2.77513362,-1e-06,-1e-06,,0.20129734999999993,False,6.62745909,6.62745909,25.635832,90.0,90.0,90.0,1126.0081347380412,
0.6010999999999997,2dm-628,2dm-3657,mp-27182,bottom-up,GdI3,Gd1 I3,AB3,Gd-I,2,mp-27182_sub_round2highcri2-relax,12,C2/m,Gd|I,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.6010999999999997,-3.492,-4.0931,False,False,-48.78339148,-6.097923935,-40.08275584,-5.01034448,-6.097923935,-5.01034448,14.0065404,14.0065404,0.08817171874999996,0,False,7.585849536176975,7.585849634818087,23.291241192686776,95.29917334577166,95.29917341322256,120.0929520022402,1139.631520618267,
0.7440000000000002,2dm-629,2dm-3338,mp-1379,bottom-up,SiTe,Si1 Te1,AB,Si-Te,2,mp-1379_sub_round2highcri2-relax,59,Pmmn,Si|Te,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.7440000000000002,-1.7992,-2.5432,True,False,-15.87729148,-3.96932287,-14.5855257,-3.646381425,-3.96932287,-3.646381425,0.0,0.0,0.08312811249999985,0.3145679399999999,False,3.80330225,6.12132033,21.788418,90.0,90.0,90.0,507.26120095061225,
0.4052,2dm-630,2dm-3619,mp-17524,bottom-up,P2Pb,P2 Pb1,AB2,P-Pb,2,mp-17524_sub_round2highcri2-relax,26,Pmc2_1,P|Pb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.4052,-1.9517,-2.3569,False,False,-53.53573156,-4.461310963333333,-45.16271744,-3.763559786666667,-4.461310963333333,-3.763559786666667,0.0,0.0,,0.3804967379365083,False,3.79934049,10.69270349,26.149775,90.0,90.0,90.0,1062.340396767926,
0.0,2dm-631,2dm-4511,mp-29652,bottom-up,NbTe3,Nb1 Te3,AB3,Nb-Te,2,mp-29652_sub_round2highcri2-relax,11,P2_1/m,Nb|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-83.89072039,-5.243170024375,-70.90737595,-4.431710996875,-5.243170024375,-4.431710996875,-1.2e-06,-1.2e-06,0.08554522062499981,0.017886878125000116,False,3.69559964,13.46613028976645,27.00744227395484,93.42784557665442,90.0,90.0,1341.6322432914228,
0.004999999999999893,2dm-632,2dm-3549,mp-28117,bottom-up,NbI3,I3 Nb1,AB3,I-Nb,2,mp-28117_sub_round2highcri2-relax,162,P-31m,I|Nb,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.004999999999999893,-2.1502,-2.1552,True,False,-32.47213523,-4.05901690375,-26.48465763,-3.31058220375,-4.05901690375,-3.31058220375,4.0063597,4.0063597,0.08722229624999978,0.11227464078125049,False,6.99867919,6.998678592515615,22.719179,90.0,90.0,120.00000759788534,963.7299761993143,
0.0,2dm-633,2dm-4083,mp-551470,bottom-up,Ga2O,Ga2 O1,AB2,Ga-O,2,mp-551470_sub_round2highcri2-relax,164,P-3m1,Ga|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-12.90526958,-4.301756526666667,-7.6329143,-2.544304766666667,-4.301756526666667,-2.544304766666667,-1.38e-05,-1.38e-05,0.08589814666666662,0.4012911033333326,False,3.00467434,3.004674362053502,23.020983,90.0,90.0,119.99998789652622,179.99041082222644,
0.09980000000000011,2dm-634,2dm-3766,mp-580941,bottom-up,AuF,Au1 F1,AB,Au-F,2,mp-580941_sub_round2highcri2-relax,187,P-6m2,Au|F,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.09980000000000011,-5.0468,-5.1466,False,False,,,-2.46141284,-1.23070642,,-1.23070642,0.0049031,0.0049031,0.4496208425000001,,False,3.91579963,3.915798830619502,20.19552,90.0,90.0,119.99999790546205,268.1800789044457,
0.0,2dm-635,2dm-5630,mp-7459,bottom-up,CrSe2,Cr1 Se2,AB2,Cr-Se,2,mp-7459_sub_round2highcri2-relax,11,P2_1/m,Cr|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-35.7935079,-5.96558465,-29.93228296,-4.988713826666666,-5.96558465,-4.988713826666666,-1e-07,-1e-07,,0.026297636666666513,False,3.15681706,5.722915008253769,24.144069901426104,92.04493680160112,90.0,90.0,435.9137032201703,
0.0,2dm-636,2dm-4359,mp-341,bottom-up,CI4,C1 I4,AB4,C-I,2,mp-341_sub_round2highcri2-relax,123,P4/mmm,C|I,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-9.26847283,-1.8536945660000002,-8.20181273,-1.640362546,-1.8536945660000002,-1.640362546,1.8316769,1.8316769,0.17161396799999995,1.2063972225000001,False,4.99879146,4.99879146,23.993582,90.0,90.0,90.0,599.5496130083775,
1.2710000000000001,2dm-637,2dm-4243,mp-571122,bottom-up,OsBr2,Br2 Os1,AB2,Br-Os,2,mp-571122_sub_round2highcri2-relax,164,P-3m1,Br|Os,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2710000000000001,-1.2131,-2.4841,True,False,-13.4228905,-4.474296833333333,-10.66832038,-3.5561067933333335,-4.474296833333333,-3.5561067933333335,0.0,0.0,0.09473225666666663,0.4492750025000003,False,3.8181076,3.8181078026651587,23.240079,90.0,90.0,119.9999982441278,293.40302629862157,
0.0,2dm-638,2dm-4999,mp-571258,bottom-up,Er6F7,Er6 F7,A6B7,Er-F,2,mp-571258_sub_round2highcri2-relax,2,P-1,Er|F,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-75.15760402,-5.781354155384615,-58.02576053,-4.463520040769231,-5.781354155384615,-4.463520040769231,0.5059987,0.5059987,,0.31710015551282034,False,3.46877862861806,6.811780351609915,29.206690671967284,81.53483417786894,88.69512750145188,89.59754108404184,682.4118757668889,
0.0,2dm-6382,2dm-3309,mp-1080586,bottom-up,CoC4,C4 Co1,AB4,C-Co,2,mp-1080586_sub_round2highcri2-relax,111,P-42m,C|Co,111,P-42m,-42m,tetragonal,spglib,P -4 2,0.0,,,False,True,-69.90999608,-6.990999608,-66.51076325,-6.651076325,-6.990999608,-6.651076325,-3.8e-06,-3.8e-06,,1.8103768459999996,False,3.63425941,3.63425941,22.924308,90.0,90.0,90.0,302.78062562526384,
0.0,2dm-640,2dm-3244,mp-1009834,bottom-up,Ga2Fe,Fe1 Ga2,AB2,Fe-Ga,2,mp-1009834_sub_round2highcri2-relax,123,P4/mmm,Fe|Ga,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.71037879,-4.570126263333333,-5.81403133,-1.9380104433333332,-4.570126263333333,-1.9380104433333332,0.9072036,0.9072036,0.3371043599999999,0.48942095114583406,False,2.83432333,2.83432333,24.031254,90.0,90.0,90.0,193.0524052672231,
2.8267999999999995,2dm-641,2dm-3868,mp-568301,bottom-up,SbCl3,Cl3 Sb1,AB3,Cl-Sb,2,mp-568301_sub_round2highcri2-relax,12,C2/m,Cl|Sb,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.8267999999999995,-2.33,-5.1568,False,False,-25.94593848,-3.24324231,-22.7135951,-2.8391993875,-3.24324231,-2.8391993875,-0.0,-0.0,0.07319684875000032,0.04200173437500032,False,6.754720622661809,6.754719756355175,23.527205158347805,94.07421268209565,94.07421197239027,119.836193715164,921.7705823423304,
0.0,2dm-642,2dm-4839,mvc-14047,bottom-up,ReSe2,Re1 Se2,AB2,Re-Se,2,mvc-14047_sub_round2highcri2-relax,164,P-3m1,Re|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-19.51950016,-6.506500053333333,-16.93903585,-5.646345283333333,-6.506500053333333,-5.646345283333333,8.6e-06,8.6e-06,,0.36925330333333317,False,3.20082134,3.2008215102473043,22.641327,90.0,90.0,119.99999824053438,200.88865324870505,
1.1931999999999996,2dm-643,2dm-4985,mp-9254,bottom-up,Tl2S5,S5 Tl2,A2B5,S-Tl,2,mp-9254_sub_round2highcri2-relax,12,C2/m,S|Tl,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.1931999999999996,-2.3711,-3.5643,False,False,-24.34449166,-3.4777845228571427,-19.82406255,-2.8320089357142857,-3.4777845228571427,-2.8320089357142857,-0.0,-0.0,0.09743249142857158,0.2889795417857144,False,3.75591105,7.993542852744639,24.115020140891893,101.01052576928666,89.99999995248125,103.58773265346736,690.0234442671627,
0.0,2dm-644,2dm-5863,mp-571571,bottom-up,CeSe3,Ce1 Se3,AB3,Ce-Se,2,mp-571571_sub_round2highcri2-relax,129,P4/nmm,Ce|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-42.71189525,-5.33898690625,-38.28719991,-4.78589998875,-5.33898690625,-4.78589998875,-0.0053737,-0.0053737,0.04355298875000013,0,False,4.04577058,4.04424807,29.125354,90.0,90.0,90.0,476.5519506008346,
0.5004,2dm-645,2dm-3922,mp-27411,bottom-up,AlAs5,Al1 As5,AB5,Al-As,2,mp-27411_sub_round2highcri2-static,26,Pmc2_1,Al|As,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.5004,-1.8756,-2.376,True,False,-102.80482031,-4.2835341795833335,-95.82537219,-3.9927238412499997,-4.2835341795833335,-3.9927238412499997,0.0,0.0,0.16439340958333348,0.38418739374999955,False,7.047872,12.541145,26.806861,90.0,90.0,90.0,2369.415142491574,
2.4311000000000003,2dm-646,2dm-3464,mp-22883,bottom-up,SnF2,F2 Sn1,AB2,F-Sn,2,mp-22883_sub_round2highcri2-static,164,P-3m1,F|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.4311000000000003,-2.3283,-4.7594,False,False,-14.08272633,-4.69424211,-10.01842947,-3.3394764899999996,-4.69424211,-3.3394764899999996,0.0,0.0,0.20782849000000025,0.17776538583333323,False,3.87449,3.874491568061544,23.73272,90.0,90.0,120.00000368781534,308.53710157145963,
0.0,2dm-647,2dm-4763,mvc-15980,bottom-up,AsCl4,As1 Cl4,AB4,As-Cl,2,mvc-15980_sub_round2highcri2-static,7,Pc,As|Cl,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,,,-23.53237958,-2.3532379580000002,,-2.3532379580000002,0.0138019,0.0138019,0.30263379199999996,,False,5.9031112592835315,7.335905128843271,22.462637264230885,89.44935378084034,90.27257608664426,84.65534521907941,968.4475606176402,
0.0,2dm-648,2dm-4500,mp-542495,bottom-up,VTe2,Te2 V1,AB2,Te-V,2,mp-542495_sub_round2highcri2-relax,2,P-1,Te|V,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-211.53720904,-5.424031001025641,-168.5105407,-4.320783094871795,-5.424031001025641,-4.320783094871795,12.9143062,12.9143062,0.1041755225641019,0.0211522256410257,False,13.18510160873384,13.20762969790051,23.73885221227236,74.01176497822027,85.61161692136525,59.83174687340759,3426.250371326989,
0.3959999999999999,2dm-649,2dm-4073,mp-974434,bottom-up,FeCl4,Cl4 Fe1,AB4,Cl-Fe,2,mp-974434_sub_round2highcri2-relax,14,P2_1/c,Cl|Fe,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.3959999999999999,-4.9487,-5.3447,True,False,-36.84098318,-3.684098318,-28.497007,-2.8497007,-3.684098318,-2.8497007,7.9989699,7.9989699,0.06579106499999998,0,False,6.157364611468859,6.28020877263725,23.37036375183139,90.76638259975947,90.02362074552059,89.99873743722286,903.6401846893945,
0.0,2dm-650,2dm-4344,mp-7188,bottom-up,Ga2Ru,Ga2 Ru1,AB2,Ga-Ru,2,mp-7188_sub_round2highcri2-relax,123,P4/mmm,Ga|Ru,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-15.02929267,-5.009764223333334,-7.7561923,-2.5853974333333336,-5.009764223333334,-2.5853974333333336,-0.0,-0.0,0.4683246233333329,0.5136356966666664,False,3.07022249,3.07022249,22.696945,90.0,90.0,90.0,213.94744409185896,
3.1448,2dm-651,2dm-3541,mp-27697,bottom-up,ThCl4,Cl4 Th1,AB4,Cl-Th,2,mp-27697_sub_round2highcri2-static,14,P2_1/c,Cl|Th,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.1448,-2.1444,-5.2892,True,False,-102.48278462,-5.124139231,-91.29861852,-4.564930926000001,-5.124139231,-4.564930926000001,-0.0,-0.0,0.07177241149999958,0,False,7.350786,12.554224722261626,24.898518538835276,113.25111137584297,90.0,90.0,2111.1077378619625,
0.8580000000000003,2dm-652,2dm-4652,mp-570506,bottom-up,HfBr2,Br2 Hf1,AB2,Br-Hf,2,mp-570506_sub_round2highcri2-relax,11,P2_1/m,Br|Hf,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.8580000000000003,-1.3397,-2.1977,False,False,-33.33764147,-5.556273578333333,-29.02731059,-4.8378850983333335,-5.556273578333333,-4.8378850983333335,0.0,0.0,0.06863109749999996,0,False,3.41673101,6.3694902472422745,24.412202278661276,90.80014189528923,90.0,90.0,531.2269211166669,
0.9493000000000003,2dm-653,2dm-2995,mp-1201,bottom-up,As2S3,As2 S3,A2B3,As-S,2,mp-1201_sub_round2highcri2-relax,164,P-3m1,As|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9493000000000003,-1.4847,-2.434,False,False,-21.9839422,-4.39678844,-21.56307773,-4.312615546,-4.39678844,-4.312615546,0.0,0.0,0.05386259800000026,0.07195630050000013,False,3.6479699,3.647970258845445,27.395711,90.0,90.0,119.99999674599552,315.72993288103254,
0.07800000000000029,2dm-654,2dm-4972,mp-570136,bottom-up,AuBr,Au1 Br1,AB,Au-Br,2,mp-570136_sub_round2highcri2-relax,164,P-3m1,Au|Br,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.07800000000000029,-3.8438,-3.9218,True,True,-9.32673208,-2.33168302,-5.20367699,-1.3009192475,-2.33168302,-1.3009192475,2e-07,2e-07,,0.2563949000000001,False,3.75948237,3.7594822892359465,23.814717,90.0,90.0,120.00000876490004,291.4956741249745,
1.0096999999999998,2dm-6383,2dm-3045,mp-1078500,bottom-up,SiSe,Se1 Si1,AB,Se-Si,2,mp-1078500_sub_round2highcri2-relax,39,Aem2,Se|Si,39,Aem2,mm2,orthorhombic,spglib,A 2 -2c,1.0096999999999998,-1.3871,-2.3968,False,False,-17.47968727,-4.3699218175,-16.60911971,-4.1522799275,-4.3699218175,-4.1522799275,0.0,0.0,,0.42692789,False,4.016923801820917,4.016924032312549,22.84014489263947,89.910090146916,89.91009013344596,89.72551799404397,368.53608569456816,
2.437,2dm-656,2dm-3464,mp-22883,bottom-up,SnCl2,Cl2 Sn1,AB2,Cl-Sn,2,mp-22883_sub_round2highcri2-relax,164,P-3m1,Cl|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.437,-2.2749,-4.7119,False,False,-10.5855414,-3.5285138000000003,-7.68788418,-2.56262806,-3.5285138000000003,-2.56262806,-0.0,-0.0,0.0828096433333334,0.03309176916666612,False,4.22499164,4.2249927562921785,23.73272,90.0,90.0,119.99999125995039,366.8850438583025,
0.6774,2dm-657,2dm-4306,mp-582549,bottom-up,B2S5,B2 S5,A2B5,B-S,2,mp-582549_sub_round2highcri2-relax,2,P-1,B|S,2,P-1,-1,triclinic,spglib,-P 1,0.6774,-2.3669,-3.0443,False,False,-34.72215813,-4.9603083042857135,-34.55235366,-4.936050522857143,-4.9603083042857135,-4.936050522857143,0.0,0.0,,0.13994696745535862,False,3.0849923812667406,6.5658724562169475,24.10390001898308,85.91848056894597,88.77311598448463,76.43276070285624,473.40702785325857,
0.1298999999999999,2dm-658,2dm-3474,mp-2798,bottom-up,BiC,Bi1 C1,AB,Bi-C,2,mp-2798_sub_round2highcri2-relax,12,C2/m,Bi|C,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.1298999999999999,-0.5601,-0.69,False,False,-66.25544823,-5.5212873525,-55.96636022,-4.6638633516666665,-5.5212873525,-4.6638633516666665,0.0,0.0,,1.0399461062499995,False,3.60677184,10.126033607740547,24.72945143392483,88.12560123552436,90.0,100.25876085876597,888.246502691009,
1.0079,2dm-659,2dm-3583,mp-2809,bottom-up,Bi2Te3,Bi2 Te3,A2B3,Bi-Te,2,mp-2809_sub_round2highcri2-relax,11,P2_1/m,Bi|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.0079,-1.2665,-2.2744,False,False,-36.25016078,-3.6250160780000003,-26.17070294,-2.6170702940000004,-3.6250160780000003,-2.6170702940000004,-0.0,-0.0,0.10372683249999959,0.05056591399999988,False,4.41548725,10.750155432821273,24.81694822967473,87.6366048320207,90.0,90.0,1176.988383158399,
0.0,2dm-660,2dm-3665,mp-1892,bottom-up,Sr2As,As1 Sr2,AB2,As-Sr,2,mp-1892_sub_round2highcri2-relax,164,P-3m1,As|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.02914827,-3.3430494233333334,-7.0053171,-2.3351057,-3.3430494233333334,-2.3351057,0.4840939,0.4840939,0.2405198766666663,0.27615541722222225,False,4.53169613,4.531696374284224,23.013137,90.0,90.0,119.99999828981048,409.2870910040882,
2.6470000000000002,2dm-661,2dm-4089,mvc-9477,bottom-up,AsO2,As1 O2,AB2,As-O,2,mvc-9477_sub_round2highcri2-relax,11,P2_1/m,As|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.6470000000000002,-2.5679,-5.2149,False,False,,,-65.07550265,-5.422958554166667,,-5.422958554166667,-0.0011049,-0.0011049,0.02041170458333319,,False,5.40446842622874,6.209790328567711,22.642017435217802,89.60180507952714,90.2461000357683,90.0122341259452,759.8546740455743,
0.0257,2dm-662,2dm-3444,mp-27440,bottom-up,HfBr,Br1 Hf1,AB,Br-Hf,2,mp-27440_sub_round2highcri2-relax,12,C2/m,Br|Hf,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0257,-0.2635,-0.2892,False,False,-27.00491791,-6.7512294775,-23.22260718,-5.805651795,-6.7512294775,-5.805651795,-0.0,-0.0,0.054641539999999544,0,False,3.4632717210729975,3.472828984163062,25.901874854711227,85.27010615769616,85.17266698491031,60.39748825204276,269.60625124713084,
0.0,2dm-663,2dm-4511,mp-29652,bottom-up,VS3,S3 V1,AB3,S-V,2,mp-29652_sub_round2highcri2-relax,11,P2_1/m,S|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,,,,-85.34429652,-5.3340185325,,-5.3340185325,-0.0121193,-0.0121193,0.06918377124999964,,False,3.19025411,11.402020862066415,27.01115857063221,94.00068854963583,90.0,90.0,980.1459403848728,
0.0,2dm-664,2dm-3745,mp-28233,bottom-up,ReF2,F2 Re1,AB2,F-Re,2,mp-28233_sub_round2highcri2-relax,164,P-3m1,F|Re,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.11544772,-6.038482573333333,-14.42580939,-4.80860313,-6.038482573333333,-4.80860313,0.9303218,0.9303218,0.05816585333333357,1.002514235555556,False,2.72717323,2.7271730127924245,22.766075,90.0,90.0,119.9999894783112,146.6372325824134,
0.7799999999999998,2dm-665,2dm-4306,mp-582549,bottom-up,Tl2S5,S5 Tl2,A2B5,S-Tl,2,mp-582549_sub_round2highcri2-relax,1,P1,S|Tl,1,P1,1,triclinic,spglib,P 1,0.7799999999999998,-2.607,-3.387,True,False,-25.38336759,-3.62619537,-20.75438163,-2.9649116614285718,-3.62619537,-2.9649116614285718,-0.0,-0.0,0.12207643357142794,0.14056869464285704,False,4.090227944705388,7.751601930495556,24.073786247365337,86.66736969771998,88.32286036159316,75.304335997954,736.978014946384,
1.3594,2dm-666,2dm-4050,mp-715574,bottom-up,WO3,O3 W1,AB3,O-W,2,mp-715574_sub_round2highcri2-relax,39,Aem2,O|W,39,Aem2,mm2,orthorhombic,spglib,A 2 -2c,1.3594,-4.4538,-5.8132,True,False,-58.87102051,-7.35887756375,-51.87828029,-6.48478503625,-7.35887756375,-6.48478503625,-0.0,-0.0,,0.15213523875000057,True,5.31354259,5.317329985711339,22.23209603591053,96.37983916149983,90.0,90.0,624.2524783284031,
0.7903000000000002,2dm-667,2dm-3766,mp-580941,bottom-up,AuCl,Au1 Cl1,AB,Au-Cl,2,mp-580941_sub_round2highcri2-relax,156,P3m1,Au|Cl,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.7903000000000002,-3.6231,-4.4134,False,False,,,-2.54662327,-1.273311635,,-1.273311635,-0.0,-0.0,0.18405530999999997,,False,4.27906288,4.279062833215304,20.19552,90.0,90.0,120.00000824688875,320.2454496936516,
0.0,2dm-668,2dm-4412,mp-504594,bottom-up,TiCl,Cl1 Ti1,AB,Cl-Ti,2,mp-504594_sub_round2highcri2-relax,164,P-3m1,Cl|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-24.17229924,-6.04307481,-19.73080387,-4.9327009675,-6.04307481,-4.9327009675,1.17e-05,1.17e-05,0.04934850500000021,0,False,3.214325,3.214325158184529,26.166721,90.0,90.0,120.00000866341502,234.1313078995221,
0.5305,2dm-669,2dm-3786,mp-27678,bottom-up,Sc2I3,I3 Sc2,A2B3,I-Sc,2,mp-27678_sub_round2highcri2-relax,12,C2/m,I|Sc,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.5305,-0.6471,-1.1776,False,False,-44.66911598,-4.466911598,-34.26742281,-3.426742281,-4.466911598,-3.426742281,0.0,0.0,0.08155749099999987,0,False,3.87079842,11.257779806743516,26.110923695230795,121.45198425996782,90.0,99.89927286884438,950.7387695133024,
0.0,2dm-670,2dm-4111,mp-525,bottom-up,VS3,S3 V1,AB3,S-V,2,mp-525_sub_round2highcri2-relax,11,P2_1/m,S|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-142.76801334,-5.9486672225,-128.91429957,-5.37142914875,-5.9486672225,-5.37142914875,0.0001216,0.0001216,,0.08890737468749865,False,3.21615512,14.536435948322014,28.438172697641033,108.35041012444962,90.0,90.0,1261.917434476733,
0.9208000000000001,2dm-671,2dm-3922,mp-27411,bottom-up,InAs5,As5 In1,AB5,As-In,2,mp-27411_sub_round2highcri2-static,26,Pmc2_1,As|In,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.9208000000000001,-1.4605,-2.3813,True,False,-102.27031649,-4.261263187083333,-87.62993508,-3.6512472949999997,-4.261263187083333,-3.6512472949999997,-0.0,-0.0,0.11377182958333343,0.15662122958333313,False,7.06858,12.901353,26.806861,90.0,90.0,90.0,2444.6314708585887,
0.6116999999999999,2dm-672,,mp-20050,bottom-up,AlAs3,Al1 As3,AB3,Al-As,2,mp-20050_sub_round2highcri2-relax,164,P-3m1,Al|As,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6116999999999999,-2.9623,-3.574,True,False,-34.2806685,-4.2850835625,-31.32145502,-3.9151818775,-4.2850835625,-3.9151818775,-0.0,-0.0,0.3589461650000003,0.38746351999999984,False,7.68332176,7.683322091940504,21.198253,90.0,90.0,120.00000279015192,1083.7491030392425,
0.19260000000000055,2dm-673,2dm-3675,mp-27153,bottom-up,UCl4,Cl4 U1,AB4,Cl-U,2,mp-27153_sub_round2highcri2-relax,12,C2/m,Cl|U,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.19260000000000055,-3.9006,-4.0932,False,False,-54.42893775,-5.442893775,-48.41420066,-4.8414200659999995,-5.442893775,-4.8414200659999995,4.0033982,4.0033982,0.06307658100000069,0,False,6.692399412736782,6.692399870575153,25.190630551446617,87.50398832233606,87.5039881549888,77.5416852083201,1099.9568211681915,
2.3385,2dm-674,2dm-4188,mp-634859,bottom-up,MgO2,Mg1 O2,AB2,Mg-O,2,mp-634859_sub_round2highcri2-relax,123,P4/mmm,Mg|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,2.3385,-1.8239,-4.1624,False,False,-15.59934012,-5.19978004,-12.91513854,-4.30504618,-5.19978004,-4.30504618,-0.0,-0.0,0.0693988000000001,0.35802644291666663,False,2.85289997,2.85289997,21.519401,90.0,90.0,90.0,175.1472276156305,
0.0,2dm-675,2dm-4762,mp-715617,bottom-up,Ta6O13,O13 Ta6,A6B13,O-Ta,2,mp-715617_sub_round2highcri2-relax,65,Cmmm,O|Ta,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,0.0,,,False,True,-368.87115756,-9.707135725263157,-337.32663291,-8.877016655526315,-9.707135725263157,-8.877016655526315,7.95e-05,7.95e-05,,0.14683134757894933,False,3.86632689,12.653197310164904,28.18081600010706,90.00013458456836,90.0,90.0,1378.644887455703,
0.0,2dm-676,2dm-5064,mp-570356,bottom-up,Ba5Rh,Ba5 Rh1,AB5,Ba-Rh,2,mp-570356_sub_round2highcri2-relax,26,Pmc2_1,Ba|Rh,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-32.29265225,-2.691054354166667,-14.81979661,-1.2349830508333333,-2.691054354166667,-1.2349830508333333,-0.0020634,-0.0020634,0.27208512958333353,0.1389411308333326,False,7.6371791,8.21741068,25.78836,90.0,90.0,90.0,1618.4216959925895,
0.0,2dm-677,2dm-3665,mp-1892,bottom-up,Ca2Bi,Bi1 Ca2,AB2,Bi-Ca,2,mp-1892_sub_round2highcri2-relax,164,P-3m1,Bi|Ca,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-8.67644579,-2.892148596666667,-3.58321027,-1.1944034233333334,-2.892148596666667,-1.1944034233333334,0.1784359,0.1784359,0.44513527333333336,0.49777768666666633,False,4.672696,4.672696484833998,23.013137,90.0,90.0,119.99999656768222,435.152586423968,
0.09629999999999983,2dm-678,2dm-3203,mp-1170,bottom-up,PbSe2,Pb1 Se2,AB2,Pb-Se,2,mp-1170_sub_round2highcri2-relax,164,P-3m1,Pb|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.09629999999999983,-3.6137,-3.71,False,False,-10.73172962,-3.5772432066666666,-8.06376984,-2.68792328,-3.5772432066666666,-2.68792328,0.0,0.0,0.21482479666666654,0.36289528380208314,False,3.9925922,3.992592112681521,24.665211,90.0,90.0,119.99999243818061,340.5064934221593,
0.010400000000000187,2dm-679,,mvc-15221,bottom-up,Se5N2,N2 Se5,A2B5,N-Se,2,mvc-15221_sub_round2highcri2-static,14,P2_1/c,N|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.010400000000000187,-1.531,-1.5414,True,False,-118.23618185,-4.222720780357142,-111.69327486,-3.989045530714286,-4.222720780357142,-3.989045530714286,-0.0,-0.0,0.10781669749999967,0.5419137099673224,False,6.349458,7.585269201477295,32.24471684754729,86.35113655216709,90.0,90.0,1549.8331020178834,
1.3216,2dm-680,2dm-3562,mp-28319,bottom-up,PdCl2,Cl2 Pd1,AB2,Cl-Pd,2,mp-28319_sub_round2highcri2-relax,14,P2_1/c,Cl|Pd,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.3216,-3.6581,-4.9797,True,False,-40.94644669,-3.4122038908333336,-29.64729338,-2.4706077816666667,-3.4122038908333336,-2.4706077816666667,-0.0,-0.0,0.10087127250000005,0.021513420277777584,False,6.254174958666384,7.55039355,26.03609511759277,90.0,100.37297779141429,90.0,1209.3692741462423,
0.001100000000000101,2dm-681,2dm-5500,mp-28500,bottom-up,USe5,Se5 U1,AB5,Se-U,2,mp-28500_sub_round2highcri2-relax,4,P2_1,Se|U,4,P2_1,2,monoclinic,spglib,P 2yb,0.001100000000000101,-2.37,-2.3711,False,False,-64.2909564,-5.3575797,-58.01649928,-4.834708273333333,-5.3575797,-4.834708273333333,4.025087,4.025087,0.08915765375000007,0.04880517630208292,False,3.9824740009101522,9.32519793,29.45247998079179,90.0,91.78822209384772,90.0,1093.2546235197701,
0.4731000000000001,2dm-682,2dm-3623,mp-27215,bottom-up,WBr2,Br2 W1,AB2,Br-W,2,mp-27215_sub_round2highcri2-static,12,C2/m,Br|W,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.4731000000000001,-2.2487,-2.7218,False,True,-14.54640701,-4.848802336666666,-11.95885069,-3.9862835633333336,-4.848802336666666,-3.9862835633333336,4.000782,4.000782,0.08070384666666675,1.0517945994444444,False,3.813636,4.314208829816772,23.323819570088023,86.9759808841588,90.0,116.2306363724272,343.62986276232664,
0.0,2dm-683,2dm-3244,mp-1009834,bottom-up,B2Os,B2 Os1,AB2,B-Os,2,mp-1009834_sub_round2highcri2-relax,123,P4/mmm,B|Os,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-21.25027975,-7.083426583333334,-18.80444525,-6.2681484166666666,-7.083426583333334,-6.2681484166666666,-0.0012413,-0.0012413,1.0002471800000006,1.3242086599999991,False,2.8035461,2.8035461,19.488383,90.0,90.0,90.0,153.17617121076515,
0.0,2dm-684,2dm-4500,mp-542495,bottom-up,NbTe2,Nb1 Te2,AB2,Nb-Te,2,mp-542495_sub_round2highcri2-relax,2,P-1,Nb|Te,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-230.16240249,-5.901600063846154,-192.91946515,-4.9466529525641025,-5.901600063846154,-4.9466529525641025,5.6e-06,5.6e-06,0.09198982384615384,0.019585337264956593,False,13.1552892614942,13.176936401208572,23.72676927548985,76.43845170204447,86.3502396106231,60.03760313776947,3456.935225126337,
0.0,2dm-685,2dm-5074,mp-998972,bottom-up,HfCu,Cu1 Hf1,AB,Cu-Hf,2,mp-998972_sub_round2highcri2-relax,129,P4/nmm,Cu|Hf,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-26.93558242,-6.733895605,-16.92256103,-4.2306402575,-6.733895605,-4.2306402575,-0.0001931,-0.0001931,0.48488286749999965,0.4561714643269221,False,3.05723686,3.05723686,24.42588,90.0,90.0,90.0,228.30130464668645,
1.8831000000000002,2dm-686,2dm-3699,mp-27976,bottom-up,SmI3,I3 Sm1,AB3,I-Sm,2,mp-27976_sub_round2highcri2-relax,59,Pmmn,I|Sm,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.8831000000000002,-1.3735,-3.2566,False,False,-29.84232387,-3.73029048375,-24.71208692,-3.089010865,-3.73029048375,-3.089010865,0.0,0.0,0.09623099499999999,0,False,4.24666147,9.98409152,24.348355,90.0,90.0,90.0,1032.3472859239457,
0.0,2dm-687,2dm-3516,mp-27513,bottom-up,Y7F10,F10 Y7,A7B10,F-Y,2,mp-27513_sub_round2highcri2-relax,2,P-1,F|Y,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-114.45509294,-6.732652525882353,-94.53141464,-5.560671449411764,-6.732652525882353,-5.560671449411764,-1.3902434,-1.3902434,0.1279848452941188,0.2541915799509802,False,3.612884005832257,14.088615150893574,26.90865894240295,63.50409677174958,79.56612904899048,82.57820608019962,1203.7124689316406,
0.6214,2dm-688,2dm-4519,mp-567624,bottom-up,WCl2,Cl2 W1,AB2,Cl-W,2,mp-567624_sub_round2highcri2-static,12,C2/m,Cl|W,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.6214,-2.2625,-2.8839,False,False,-15.74489791,-5.248299303333334,-13.1536258,-4.384541933333334,-5.248299303333334,-4.384541933333334,3.9999893,3.9999893,0.07515630999999967,0.995725172592592,False,3.671064,4.26959013248122,23.102578558714804,103.2182955469108,90.0,115.46173727080624,316.27898046256934,
1.1149,2dm-689,2dm-4253,mp-484,bottom-up,Bi2Se3,Bi2 Se3,A2B3,Bi-Se,2,mp-484_sub_round2highcri2-static,11,P2_1/m,Bi|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.1149,-2.1775,-3.2924,False,False,-39.9343899,-3.99343899,-30.93885572,-3.093885572,-3.99343899,-3.093885572,-0.0,-0.0,0.11150775200000007,0.0439214179999996,False,4.165556,10.379063987955801,26.235574606875396,97.28123876328263,90.0,90.0,1125.1369770427584,
6.4838000000000005,2dm-690,2dm-4009,mp-570922,bottom-up,CaF2,Ca1 F2,AB2,Ca-F,2,mp-570922_sub_round2highcri2-static,115,P-4m2,Ca|F,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,6.4838000000000005,-1.1675,-7.6513,False,False,-16.56860123,-5.5228670766666665,-13.19310219,-4.3977007299999995,-5.5228670766666665,-4.3977007299999995,0.0,0.0,0.23854645666666663,0.33619823666666626,False,3.892605,3.892605,22.656191,90.0,90.0,90.0,343.29507233395645,
1.6945000000000006,2dm-691,2dm-3776,mp-27666,bottom-up,RhF3,F3 Rh1,AB3,F-Rh,2,mp-27666_sub_round2highcri2-static,162,P-31m,F|Rh,162,P-31m,-3m,trigonal,spglib,-P 3 2,1.6945000000000006,-4.6651,-6.3596,False,False,-37.59378337,-4.69922292125,-27.4614217,-3.4326777125,-4.69922292125,-3.4326777125,0.0,0.0,0.055273090000000025,0.06028527875000034,False,5.280306484792241,5.280306901175441,22.641507939084008,97.5320286159171,97.53202812564369,119.33666428412157,531.4624642093995,
0.6514,2dm-6384,2dm-3045,mp-1078500,bottom-up,TeC,C1 Te1,AB,C-Te,2,mp-1078500_sub_round2highcri2-relax,39,Aem2,C|Te,39,Aem2,mm2,orthorhombic,spglib,A 2 -2c,0.6514,-0.0019,-0.6533,False,False,-18.51698824,-4.62924706,-17.69396808,-4.42349202,-4.62924706,-4.42349202,-0.0,-0.0,,1.5540714962499997,False,3.523062825798499,3.5230627076638044,22.84120799080294,90.12878742190675,90.1287874071249,87.14771959350914,283.15183422318563,
0.0,2dm-693,,mp-985707,bottom-up,Si3Ir,Ir1 Si3,AB3,Ir-Si,2,mp-985707_sub_round2highcri2-relax,127,P4/mbm,Ir|Si,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-98.02591584,-6.12661974,-87.86834608,-5.49177163,-6.12661974,-5.49177163,-0.0,-0.0,,0.5715937334374992,False,5.61786241,5.61786241,25.635832,90.0,90.0,90.0,809.076549743453,
0.0,2dm-694,2dm-4999,mp-571258,bottom-up,Er6Br7,Br7 Er6,A6B7,Br-Er,2,mp-571258_sub_round2highcri2-relax,2,P-1,Br|Er,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-54.97191333,-4.228608717692308,-41.62882737,-3.20221749,-4.228608717692308,-3.20221749,0.7549707,0.7549707,0.08339958923076862,0,False,3.729856135913398,10.38931498814337,29.197183886907457,82.79901617105874,84.69826936578363,79.6195450105844,1101.2851070193694,
0.7848999999999999,2dm-695,2dm-4519,mp-567624,bottom-up,MoCl2,Cl2 Mo1,AB2,Cl-Mo,2,mp-567624_sub_round2highcri2-relax,12,C2/m,Cl|Mo,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.7848999999999999,-2.2786,-3.0635,False,False,-15.15678045,-5.0522601499999995,-12.38066826,-4.12688942,-5.0522601499999995,-4.12688942,3.9999642,3.9999642,0.07779644333333291,0.7278361158333331,False,3.645117,4.166934936047958,23.057047,99.95088939147377,90.0,115.93720087240936,309.0679016115718,
0.0,2dm-696,2dm-3733,mp-27785,bottom-up,HfI2,Hf1 I2,AB2,Hf-I,2,mp-27785_sub_round2highcri2-relax,164,P-3m1,Hf|I,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-14.65063031,-4.883543436666667,-12.33009467,-4.110031556666667,-4.883543436666667,-4.110031556666667,-1.6e-06,-1.6e-06,0.07969909000000008,0.2339652294444452,False,3.70382244,3.70382289425482,23.19661,90.0,90.0,120.00000487418167,275.58495320463874,
4.0132,2dm-697,2dm-4009,mp-570922,bottom-up,CaI2,Ca1 I2,AB2,Ca-I,2,mp-570922_sub_round2highcri2-relax,115,P-4m2,Ca|I,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,4.0132,-0.7774,-4.7906,False,False,-9.43566683,-3.145222276666667,-7.03518615,-2.34506205,-3.145222276666667,-2.34506205,-0.0,-0.0,0.09554174999999976,0.18064554999999993,False,4.744069,4.744069,22.656191,90.0,90.0,90.0,509.90455465511644,
0.8202,2dm-698,2dm-3817,mp-22854,bottom-up,Pr2F5,F5 Pr2,A2B5,F-Pr,2,mp-22854_sub_round2highcri2-relax,11,P2_1/m,F|Pr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.8202,-0.8994,-1.7196,False,False,-89.01591567,-6.358279690714285,-74.91239467,-5.350885333571428,-6.358279690714285,-5.350885333571428,1.9979378,1.9979378,0.16626216571428554,0.24489968142857066,False,3.69763975,12.71670380365136,26.349384287841303,129.45983985294748,90.0,90.0,956.591319599468,
0.9125999999999999,2dm-699,2dm-3768,mp-27734,bottom-up,MoI3,I3 Mo1,AB3,I-Mo,2,mp-27734_sub_round2highcri2-static,162,P-31m,I|Mo,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.9125999999999999,-1.8727,-2.7853,True,False,-32.24083755,-4.03010469375,-25.93311845,-3.24163980625,-4.03010469375,-3.24163980625,6.003142,6.003142,0.09326674083333364,0,False,7.064705,7.064705615815071,22.87158,90.0,90.0,119.99999243411784,988.5870873499008,
0.5032000000000001,2dm-700,2dm-4712,mp-29803,bottom-up,SnH,H1 Sn1,AB,H-Sn,2,mp-29803_sub_round2highcri2-static,164,P-3m1,H|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.5032000000000001,-2.9473,-3.4505,True,False,-13.95401329,-3.4885033225,-9.45059193,-2.3626479825,-3.4885033225,-2.3626479825,0.0,0.0,0.064121235,0.1360637306900001,False,4.692348,4.692347871181121,23.722044,90.0,90.0,119.99998680869984,452.3381435529681,
0.6056999999999999,2dm-701,2dm-3474,mp-2798,bottom-up,SbC,C1 Sb1,AB,C-Sb,2,mp-2798_sub_round2highcri2-relax,12,C2/m,C|Sb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.6056999999999999,-0.7194,-1.3251,True,False,-70.17896909,-5.848247424166666,-67.25137802,-5.604281501666667,-5.848247424166666,-5.604281501666667,-0.0,-0.0,,0.8277442045833334,False,3.42391682,9.723703534932106,24.73190579897628,88.34618745509266,90.0,100.14037139410672,810.1925921701421,
0.0,2dm-702,2dm-5074,mp-998972,bottom-up,ZrCu,Cu1 Zr1,AB,Cu-Zr,2,mp-998972_sub_round2highcri2-relax,129,P4/nmm,Cu|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-24.01091704,-6.00272926,-13.77791841,-3.4444796025,-6.00272926,-3.4444796025,-4.9e-06,-4.9e-06,0.48182602249999995,0.45252948722222186,False,3.0660632,3.0660632,24.42588,90.0,90.0,90.0,229.6214337750001,
0.0,2dm-703,2dm-3053,mp-11693,bottom-up,NiS,Ni1 S1,AB,Ni-S,2,mp-11693_sub_round2highcri2-relax,156,P3m1,Ni|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,,,-6.45294605,-3.226473025,,-3.226473025,5.78e-05,5.78e-05,0.3879506199999998,,False,3.38720375,3.387202959832249,21.231711,90.0,90.0,120.0000078145117,210.95903648163159,
2.5222,2dm-704,2dm-5204,mp-569960,bottom-up,HgCl2,Cl2 Hg1,AB2,Cl-Hg,2,mp-569960_sub_round2highcri2-relax,164,P-3m1,Cl|Hg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.5222,-3.291,-5.8132,True,False,-5.65612243,-1.8853741433333333,-3.21826752,-1.07275584,-1.8853741433333333,-1.07275584,0.0,0.0,0.07431865000000015,0.045004849999999985,False,3.92309264,3.9230922621402344,22.956052,90.0,90.0,119.99999475407883,305.974293062519,
0.7156999999999996,2dm-705,2dm-4715,mp-665,bottom-up,GeS2,Ge1 S2,AB2,Ge-S,2,mp-665_sub_round2highcri2-relax,164,P-3m1,Ge|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.7156999999999996,-3.3992,-4.1149,False,False,-13.45703224,-4.485677413333334,-10.91240982,-3.6374699400000003,-4.485677413333334,-3.6374699400000003,-0.0,-0.0,0.0757759099999995,0.14108752270833325,False,3.453148,3.4531480943730175,23.192892,90.0,90.0,119.99999909594544,239.50574646896064,
0.0,2dm-706,2dm-4763,mvc-15980,bottom-up,AsI4,As1 I4,AB4,As-I,2,mvc-15980_sub_round2highcri2-relax,2,P-1,As|I,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-22.26975677,-2.226975677,-18.9264405,-1.89264405,-2.226975677,-1.89264405,1.2e-06,1.2e-06,0.11756609600000001,0.0793886829999999,False,8.096080460941666,6.453516534465839,23.91467294312254,123.55794721271401,111.08284446545112,64.38813080264494,926.7270329929762,
0.0,2dm-707,2dm-4448,mp-542449,bottom-up,Y5F8,F8 Y5,A5B8,F-Y,2,mp-542449_sub_round2highcri2-relax,10,P2/m,F|Y,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-87.60842796,-6.739109843076923,-72.49502462,-5.576540355384615,-6.739109843076923,-5.576540355384615,0.9985693,0.9985693,,0.27197016237179383,False,3.54465927,12.145553570383381,25.194389368448938,94.81871347650048,90.0,90.0,1080.8312733412745,
2.1553,2dm-708,2dm-3762,mp-22858,bottom-up,InF,F1 In1,AB,F-In,2,mp-22858_sub_round2highcri2-relax,129,P4/nmm,F|In,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.1553,-0.6742,-2.8295,False,False,-15.78267631,-3.9456690775,-9.66580216,-2.41645054,-3.9456690775,-2.41645054,-0.0,-0.0,0.05083265499999978,0.03498282500000016,False,3.59593394,3.60071926,23.633843,90.0,90.0,90.0,306.0097842768338,
0.0,2dm-709,2dm-4728,mp-570122,bottom-up,Mo3Se4,Mo3 Se4,A3B4,Mo-Se,2,mp-570122_sub_round2highcri2-static,164,P-3m1,Mo|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-47.78396247,-6.826280352857142,-40.95204669,-5.850292384285715,-6.826280352857142,-5.850292384285715,-1.19e-05,-1.19e-05,0.032710449999998836,0.3973185542857154,False,3.286972,3.2847345411781754,29.268704537856692,90.26347692460598,90.0,120.02253544317507,273.60600416334904,
0.6087000000000002,2dm-710,2dm-3571,mp-19932,bottom-up,Tl4S3,S3 Tl4,A3B4,S-Tl,2,mp-19932_sub_round2highcri2-relax,31,Pmn2_1,S|Tl,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.6087000000000002,-2.2062,-2.8149,False,False,-45.59312874,-3.2566520528571425,-28.22536263,-2.0160973307142855,-3.2566520528571425,-2.0160973307142855,-0.0,-0.0,0.17725825357142888,0.15853912580357177,False,4.02206313,12.38152823,30.194773,90.0,90.0,90.0,1503.6782023661494,
0.09410000000000007,2dm-711,2dm-3675,mp-27153,bottom-up,UI4,I4 U1,AB4,I-U,2,mp-27153_sub_round2highcri2-relax,12,C2/m,I|U,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.09410000000000007,-3.1853,-3.2794,False,False,-42.73965999,-4.273965999,-36.46451963,-3.6464519629999996,-4.273965999,-3.6464519629999996,4.0104591,4.0104591,0.08070876300000052,0.03655323300000024,False,7.64123703661359,7.641237175287059,25.189395953321768,87.2612393351152,87.26123928040296,77.45253854233296,1432.9485209235631,
0.0,2dm-712,2dm-4348,mp-568746,bottom-up,NiP2,Ni1 P2,AB2,Ni-P,2,mp-568746_sub_round2highcri2-relax,11,P2_1/m,Ni|P,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-33.53142347,-5.588570578333333,-26.83282328,-4.472137213333333,-5.588570578333333,-4.472137213333333,2.4e-06,2.4e-06,,0.3155958683333342,False,3.3011216210814935,4.404564819789172,24.533489231322687,110.20281787265998,90.0178965633495,89.96033432472102,334.77030937927236,
0.0,2dm-713,2dm-3743,mp-23313,bottom-up,TlN,N1 Tl1,AB,N-Tl,2,mp-23313_sub_round2highcri2-static,129,P4/nmm,N|Tl,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-15.63466171,-3.9086654275,-10.88401758,-2.721004395,-3.9086654275,-2.721004395,-0.0001617,-0.0001617,0.14037232499999996,1.2511745438100004,False,4.631768,4.631768,23.942319,90.0,90.0,90.0,513.6411489957013,
1.8284000000000002,2dm-714,2dm-3776,mp-27666,bottom-up,CoF3,Co1 F3,AB3,Co-F,2,mp-27666_sub_round2highcri2-relax,12,C2/m,Co|F,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.8284000000000002,-6.6272,-8.4556,False,False,-36.37112226,-4.5463902825,-26.69764893,-3.33720611625,-4.5463902825,-3.33720611625,8.0071919,8.0071919,0.03655196375000003,0,True,5.263641550042864,5.263641631711197,22.642235460413357,97.79728865238424,97.79728876483726,123.26536822934575,502.69150856209103,
0.0,2dm-715,2dm-3665,mp-1892,bottom-up,Sr2P,P1 Sr2,AB2,P-Sr,2,mp-1892_sub_round2highcri2-relax,164,P-3m1,P|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.70578922,-3.5685964066666664,-8.01871991,-2.6729066366666667,-3.5685964066666664,-2.6729066366666667,-0.0040507,-0.0040507,0.24216596666666668,0.23028932791666712,False,4.42546687,4.42546745262897,23.013137,90.0,90.0,120.00000304503999,390.3234881098141,
0.0,2dm-716,2dm-5075,mp-971787,bottom-up,NbCl2,Cl2 Nb1,AB2,Cl-Nb,2,mp-971787_sub_round2highcri2-relax,164,P-3m1,Cl|Nb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.75455827,-5.584852756666667,-14.35892189,-4.786307296666666,-5.584852756666667,-4.786307296666666,1e-06,1e-06,,0.20540008989795933,False,3.2073795,3.207378818803987,22.903114,90.0,90.0,120.00000702560715,204.04489877226374,
0.34670000000000023,2dm-717,2dm-4993,mp-765332,bottom-up,Re3Cl8,Cl8 Re3,A3B8,Cl-Re,2,mp-765332_sub_round2highcri2-relax,1,P1,Cl|Re,1,P1,1,triclinic,spglib,P 1,0.34670000000000023,-2.3396,-2.6863,False,False,-54.80091631,-4.981901482727273,-46.47867625,-4.2253342045454545,-4.981901482727273,-4.2253342045454545,0.9975065,0.9975065,,0.4065285868181814,False,6.412677643592081,7.3396874545353885,22.178339508862614,90.71468362463865,87.97742032392071,64.36464669834393,940.0842666614896,
0.11369999999999969,2dm-718,2dm-5086,mp-7715,bottom-up,CuCl2,Cl2 Cu1,AB2,Cl-Cu,2,mp-7715_sub_round2highcri2-relax,14,P2_1/c,Cl|Cu,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.11369999999999969,-4.1428,-4.2565,False,False,-18.33386173,-3.0556436216666665,-10.31404024,-1.7190067066666668,-3.0556436216666665,-1.7190067066666668,1.9989459,1.9989459,0.05781171499999993,0.031549218333333684,False,3.68074212,6.033721049436922,21.524234937263888,110.25035938057184,90.0,90.0,448.4755341076509,
0.10440000000000005,2dm-719,2dm-3692,mp-27638,bottom-up,PdBr2,Br2 Pd1,AB2,Br-Pd,2,mp-27638_sub_round2highcri2-relax,164,P-3m1,Br|Pd,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.10440000000000005,-3.6612,-3.7656,False,False,-9.04150397,-3.013834656666667,-6.32950474,-2.109834913333333,-3.013834656666667,-2.109834913333333,2.0000283,2.0000283,0.07820591666666665,0.13866388916666628,False,3.85254075,3.8525417213534228,23.007692,90.0,90.0,120.00000891830803,295.73194483305093,
0.7771999999999997,2dm-720,2dm-3776,mp-27666,bottom-up,CoI3,Co1 I3,AB3,Co-I,2,mp-27666_sub_round2highcri2-relax,12,C2/m,Co|I,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.7771999999999997,-2.0369,-2.8141,False,False,-24.23517857,-3.02939732125,-18.25820098,-2.2822751225,-3.02939732125,-2.2822751225,0.0,0.0,0.08942264749999973,0,False,6.662453625267975,6.662453276730564,22.62890783613996,94.93786486689596,94.93786459706864,119.93998235148766,857.4411394017338,
4.4627,2dm-721,2dm-3521,mp-2632,bottom-up,AlCl3,Al1 Cl3,AB3,Al-Cl,2,mp-2632_sub_round2highcri2-relax,26,Pmc2_1,Al|Cl,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,4.4627,-1.2578,-5.7205,True,False,-30.09931713,-3.76241464125,-27.16260066,-3.3953250825,-3.76241464125,-3.3953250825,0.0,0.0,0.07613358750000021,0.0647123624999999,False,6.61864839,6.10614132,22.61305,90.0,90.0,90.0,913.8929025696472,
0.0,2dm-722,2dm-5148,mp-583463,bottom-up,RuF3,F3 Ru1,AB3,F-Ru,2,mp-583463_sub_round2highcri2-relax,162,P-31m,F|Ru,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-41.44709449,-5.18088681125,-31.67560202,-3.9594502525,-5.18088681125,-3.9594502525,2.001336,2.001336,0.05336933375000008,0.10433399500000018,False,5.03455176,5.034552029283251,22.566854,90.0,90.0,120.00000555445855,495.36266387353044,
0.12089999999999979,2dm-723,2dm-4073,mp-974434,bottom-up,OsCl4,Cl4 Os1,AB4,Cl-Os,2,mp-974434_sub_round2highcri2-static,14,P2_1/c,Cl|Os,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.12089999999999979,-3.9851,-4.106,False,False,-40.44821292,-4.044821292,-33.66770082,-3.366770082,-4.044821292,-3.366770082,3.9993152,3.9993152,,0.06279863600000013,False,5.856562107034552,6.256439510054981,23.369452124001835,94.71725482296948,90.0118558400965,90.00130132808862,853.3848459065879,
0.0,2dm-724,2dm-5825,mp-29941,bottom-up,Y2Si,Si1 Y2,AB2,Si-Y,2,mp-29941_sub_round2highcri2-static,164,P-3m1,Si|Y,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.25302437,-6.0843414566666665,-14.58203592,-4.86067864,-6.0843414566666665,-4.86067864,0.3857397,0.3857397,0.3864559999999999,0.6747304441666673,False,3.978737,3.978736975489835,22.46647,90.0,90.0,120.00000851791039,308.00367409623664,
0.0,2dm-725,2dm-3743,mp-23313,bottom-up,AlSb,Al1 Sb1,AB,Al-Sb,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,Al|Sb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-15.74242151,-3.9356053775,-13.40868709,-3.3521717725,-3.9356053775,-3.3521717725,4.55e-05,4.55e-05,0.10144438999999972,0.16408998250000018,False,4.22797099,4.22797099,23.942319,90.0,90.0,90.0,427.9866381312485,
0.6438999999999999,2dm-726,2dm-4881,mp-610430,bottom-up,I3N,I3 N1,AB3,I-N,2,mp-610430_sub_round2highcri2-relax,14,P2_1/c,I|N,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.6438999999999999,-2.2157,-2.8596,False,False,-39.13624339,-2.446015211875,-34.19025842,-2.13689115125,-2.446015211875,-2.13689115125,0.0,0.0,0.1434121318749999,0.7070831637500001,False,8.289032981926264,10.07307926,24.583805853086567,90.0,110.92590074894112,90.0,1917.2650677665017,
0.5956999999999999,2dm-727,2dm-3530,mp-1943,bottom-up,TlTe,Te1 Tl1,AB,Te-Tl,2,mp-1943_sub_round2highcri2-relax,187,P-6m2,Te|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.5956999999999999,-2.0592,-2.6549,False,False,-11.31369015,-2.8284225375,-6.10736911,-1.5268422775,-2.8284225375,-1.5268422775,-0.0,-0.0,0.09633715875000015,0.16398055187500038,False,4.47862383,4.4786244145793,28.110702,90.0,90.0,120.00000299449292,488.30541422791356,
1.5217,2dm-728,2dm-4188,mp-634859,bottom-up,BeO2,Be1 O2,AB2,Be-O,2,mp-634859_sub_round2highcri2-relax,123,P4/mmm,Be|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,1.5217,-2.4036,-3.9253,False,False,-15.67509256,-5.225030853333333,-14.11110191,-4.7037006366666665,-5.225030853333333,-4.7037006366666665,0.0,0.0,0.05953130333333334,1.0788119295833338,False,2.51343179,2.51343179,21.519401,90.0,90.0,90.0,135.94535900510718,
0.5773999999999999,2dm-729,2dm-4063,mp-9889,bottom-up,TlSe,Se1 Tl1,AB,Se-Tl,2,mp-9889_sub_round2highcri2-static,164,P-3m1,Se|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.5773999999999999,-2.4335,-3.0109,False,False,-12.41164753,-3.1029118825,-7.59172092,-1.89793023,-3.1029118825,-1.89793023,-0.0,-0.0,0.0821655925,0.10179540250000008,False,4.201657,4.201656509817646,24.623155,90.0,90.0,119.99998024015268,376.45715747804707,
1.7484999999999997,2dm-730,2dm-3615,mp-1863,bottom-up,GeP,Ge1 P1,AB,Ge-P,2,mp-1863_sub_round2highcri2-relax,2,P-1,Ge|P,2,P-1,-1,triclinic,spglib,-P 1,1.7484999999999997,-1.5618,-3.3103,False,False,-60.17914257,-5.0149285475,-45.53944221,-3.7949535174999998,-5.0149285475,-3.7949535174999998,0.0,0.0,0.08017483749999998,0,False,3.656965943986903,10.877529555696384,24.95550338216731,80.9154506786318,83.53093853055609,80.32530557931771,962.5152656808565,
0.16280000000000028,2dm-731,2dm-3692,mp-27638,bottom-up,PtBr2,Br2 Pt1,AB2,Br-Pt,2,mp-27638_sub_round2highcri2-relax,164,P-3m1,Br|Pt,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.16280000000000028,-3.0294,-3.1922,False,False,-9.14200751,-3.0473358366666665,-6.82569863,-2.2752328766666667,-3.0473358366666665,-2.2752328766666667,1.9991551,1.9991551,0.08078661333333326,0.2896419590740744,False,3.90651574,3.906515643763997,23.007692,90.0,90.0,120.00000081491069,304.07648008305557,
1.0369000000000002,2dm-732,2dm-4912,mp-9996,bottom-up,GeSb2,Ge1 Sb2,AB2,Ge-Sb,2,mp-9996_sub_round2highcri2-relax,26,Pmc2_1,Ge|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.0369000000000002,-0.9789,-2.0158,False,False,-50.64469633,-4.220391360833333,-36.18340273,-3.0152835608333333,-4.220391360833333,-3.0152835608333333,0.0,0.0,0.1103186100000002,0.07236489083333364,False,4.14689627,11.59898612,25.607718,90.0,90.0,90.0,1231.7259164831225,
2.5997999999999997,2dm-733,2dm-3681,mp-25469,bottom-up,GaBr3,Br3 Ga1,AB3,Br-Ga,2,mp-25469_sub_round2highcri2-relax,12,C2/m,Br|Ga,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.5997999999999997,-2.5398,-5.1396,False,False,-21.81782931,-2.72722866375,-14.91328001,-1.86416000125,-2.72722866375,-1.86416000125,0.0,0.0,0.07536629625000013,0.09188828125000015,False,6.449267179559005,6.4492657920413725,22.723669291291944,94.73643367917308,94.7364326516897,119.92508484279995,807.9163625520843,
1.4538000000000002,2dm-734,2dm-3530,mp-1943,bottom-up,InTe,In1 Te1,AB,In-Te,2,mp-1943_sub_round2highcri2-relax,187,P-6m2,In|Te,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.4538000000000002,-1.0791,-2.5329,False,False,-13.09255505,-3.2731387625,-7.51249711,-1.8781242775,-3.2731387625,-1.8781242775,0.0,0.0,0.06833538875,0,False,4.35064409,4.350643261796943,27.689007,90.0,90.0,119.99999861772294,453.8841839975633,
0.0,2dm-735,2dm-5503,mp-7542,bottom-up,SnAs3,As3 Sn1,AB3,As-Sn,2,mp-7542_sub_round2highcri2-relax,164,P-3m1,As|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-34.31518101,-4.28939762625,-27.68869861,-3.46108732625,-4.28939762625,-3.46108732625,0.84252,0.84252,0.38753820500000025,0.2419961109374995,False,7.76111125,7.761111675817063,21.405434,90.0,90.0,120.00000240468405,1116.6125384661614,
6.017,2dm-736,2dm-4009,mp-570922,bottom-up,SrF2,F2 Sr1,AB2,F-Sr,2,mp-570922_sub_round2highcri2-relax,115,P-4m2,F|Sr,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,6.017,-1.1853,-7.2023,False,False,-16.11934088,-5.373113626666666,-12.90882704,-4.302942346666667,-5.373113626666666,-4.302942346666667,0.0,0.0,0.30730902999999987,0.3888592733333329,False,4.23101527,4.23101527,22.656191,90.0,90.0,90.0,405.57958149506334,
0.0,2dm-737,2dm-3684,mp-28149,bottom-up,As9Br2,As9 Br2,A2B9,As-Br,2,mp-28149_sub_round2highcri2-relax,11,P2_1/m,As|Br,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-91.9973775,-4.1816989772727275,-86.86375165,-3.9483523477272726,-4.1816989772727275,-3.9483523477272726,-0.03482,-0.03482,0.07248724772727311,0.03850797893939362,False,3.74315655,11.351033519288155,34.95415380957752,87.23030991940121,90.0,90.0,1483.4214954772417,
1.8297999999999999,2dm-738,2dm-3439,mp-28448,bottom-up,DyI3,Dy1 I3,AB3,Dy-I,2,mp-28448_sub_round2highcri2-relax,59,Pmmn,Dy|I,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.8297999999999999,-1.2756,-3.1054,False,False,-29.2001171,-3.6500146375,-23.57487019,-2.94685877375,-3.6500146375,-2.94685877375,0.0,0.0,0.09510693250000024,0.014419883750000029,False,4.13231193,10.00309301,23.944354,90.0,90.0,90.0,989.7614364471499,
0.8106,2dm-739,2dm-3619,mp-17524,bottom-up,SnP2,P2 Sn1,AB2,P-Sn,2,mp-17524_sub_round2highcri2-relax,26,Pmc2_1,P|Sn,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.8106,-1.771,-2.5816,False,False,-57.8795456,-4.823295466666667,-48.81350312,-4.067791926666667,-4.823295466666667,-4.067791926666667,-0.0,-0.0,0.0865481262500003,0.1371956857936505,False,3.71268792,10.82674884,26.149775,90.0,90.0,90.0,1051.1252371779467,
0.0017000000000000348,2dm-740,,mp-14107,bottom-up,NpCl3,Cl3 Np1,AB3,Cl-Np,2,mp-14107_sub_round2highcri2-relax,187,P-6m2,Cl|Np,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0017000000000000348,-3.888,-3.8897,False,False,-23.78589369,-5.9464734225,-20.57176884,-5.14294221,-5.9464734225,-5.14294221,4.0018414,4.0018414,0.4226723637499994,0.3954112924999995,False,4.76528834,4.765289919912663,24.79164,90.0,90.0,120.0000030550024,487.5446416144411,
0.5107999999999997,2dm-741,2dm-3741,mp-27637,bottom-up,PtF2,F2 Pt1,AB2,F-Pt,2,mp-27637_sub_round2highcri2-relax,164,P-3m1,F|Pt,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.5107999999999997,-4.6382,-5.149,False,False,-11.44736831,-3.8157894366666665,-7.93154461,-2.6438482033333335,-3.8157894366666665,-2.6438482033333335,2.0015996,2.0015996,0.10253307333333295,0.4711249908333337,False,3.4985041000000003,3.4985031604198844,22.803068,90.0,90.0,119.99999744986171,241.70664098593258,
0.0,2dm-742,2dm-3244,mp-1009834,bottom-up,Tl2Fe,Fe1 Tl2,AB2,Fe-Tl,2,mp-1009834_sub_round2highcri2-relax,123,P4/mmm,Fe|Tl,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-11.1655725,-3.7218575,-4.01005974,-1.33668658,-3.7218575,-1.33668658,2.7075885,2.7075885,0.16931253666666657,0.676224626666666,False,3.215903,3.215903,25.818897,90.0,90.0,90.0,267.0198617002481,
0.0,2dm-743,2dm-4963,mp-30033,bottom-up,RhF2,F2 Rh1,AB2,F-Rh,2,mp-30033_sub_round2highcri2-static,164,P-3m1,F|Rh,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-13.9082765,-4.636092166666667,-9.78035145,-3.2601171499999997,-4.636092166666667,-3.2601171499999997,1.0003958,1.0003958,0.08766484666666718,0.4120267455555551,False,3.39105,3.391050480208308,22.858091,90.0,90.0,119.99999531556293,227.63501048567616,
1.8703999999999998,2dm-744,2dm-4881,mp-610430,bottom-up,AsI3,As1 I3,AB3,As-I,2,mp-610430_sub_round2highcri2-relax,14,P2_1/c,As|I,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.8703999999999998,-1.7674,-3.6378,False,False,-39.32626385,-2.457891490625,-33.9340083,-2.12087551875,-2.457891490625,-2.12087551875,-0.0,-0.0,,0.04529914937500035,False,8.437378095843922,10.9490288,24.538270660445836,90.0,105.27044021402695,90.0,2186.8368368184556,
0.0,2dm-745,2dm-3203,mp-1170,bottom-up,GeTe2,Ge1 Te2,AB2,Ge-Te,2,mp-1170_sub_round2highcri2-relax,164,P-3m1,Ge|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.63481667,-3.5449388899999996,-7.31041054,-2.4368035133333334,-3.5449388899999996,-2.4368035133333334,-7.6e-06,-7.6e-06,0.1577130900000001,0.15158875666666694,False,3.87822016,3.87821949043018,25.052688,90.0,90.0,119.99998848134608,326.32463143727455,
1.3365999999999998,2dm-746,2dm-4682,mp-569766,bottom-up,SeF,F1 Se1,AB,F-Se,2,mp-569766_sub_round2highcri2-relax,2,P-1,F|Se,2,P-1,-1,triclinic,spglib,-P 1,1.3365999999999998,-3.893,-5.2296,False,False,-28.61154472,-3.57644309,-23.74597493,-2.96824686625,-3.57644309,-2.96824686625,-0.0,-0.0,0.0806572000000001,0.1859408177148434,False,3.4954737864373944,7.2893496175819275,25.874338954790545,90.37968520917624,89.71794932697495,103.69265192401416,640.5164767702556,
0.5952999999999999,2dm-747,2dm-3531,mp-2160,bottom-up,P2S3,P2 S3,A2B3,P-S,2,mp-2160_sub_round2highcri2-relax,11,P2_1/m,P|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.5952999999999999,-2.3691,-2.9644,False,False,-46.41184699,-4.641184699,-46.05952951,-4.605952951,-4.641184699,-4.605952951,-0.0,-0.0,0.08671426150000006,0.1741827187812497,False,3.39647298,10.205043154557094,25.250717306660103,87.43170779130463,90.0,90.0,874.3398452207393,
0.2655999999999996,2dm-748,2dm-5766,mp-23170,bottom-up,ClO2,Cl1 O2,AB2,Cl-O,2,mp-23170_sub_round2highcri2-relax,14,P2_1/c,Cl|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.2655999999999996,-3.72,-3.9856,False,False,-89.87519592,-3.74479983,-76.26688559,-3.1777868995833334,-3.74479983,-3.1777868995833334,0.0,0.0,0.04361620791666665,0.057650783333333955,False,6.69770592,8.094832813747745,24.52877917417808,94.3541426777561,90.0,90.0,1326.0339222537177,
1.7859,2dm-749,2dm-4063,mp-9889,bottom-up,BTe,B1 Te1,AB,B-Te,2,mp-9889_sub_round2highcri2-relax,164,P-3m1,B|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.7859,0.0416,-1.7443,False,False,-18.93432372,-4.73358093,-18.0586532,-4.5146633,-4.73358093,-4.5146633,-0.0,-0.0,0.05462694500000076,0.17688993166666744,False,3.59253768,3.5925382819458602,24.623155,90.0,90.0,119.99999445734278,275.2181628036078,
1.5568,2dm-750,2dm-3474,mp-2798,bottom-up,AsC,As1 C1,AB,As-C,2,mp-2798_sub_round2highcri2-relax,12,C2/m,As|C,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.5568,-1.2894,-2.8462,True,False,-76.15605598,-6.3463379983333335,-74.96431846,-6.247026538333333,-6.3463379983333335,-6.247026538333333,0.0,0.0,0.04804395750000001,0.5948082704166664,False,3.12291805,8.975194408925814,24.72889395227306,88.655353038785,90.0,100.01900571604588,682.3572860853691,
0.0,2dm-751,2dm-3665,mp-1892,bottom-up,Sr2Sb,Sb1 Sr2,AB2,Sb-Sr,2,mp-1892_sub_round2highcri2-relax,164,P-3m1,Sb|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-8.9782452,-2.9927484,-5.59403208,-1.86467736,-2.9927484,-1.86467736,0.2512965,0.2512965,,0.3957456088888889,False,4.80222935,4.802229411476995,23.013137,90.0,90.0,119.99999964540527,459.6129503200616,
0.026999999999999913,2dm-752,2dm-3428,mp-23244,bottom-up,UF3,F3 U1,AB3,F-U,2,mp-23244_sub_round2highcri2-relax,59,Pmmn,F|U,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.026999999999999913,-0.9817,-1.0087,False,False,-60.18827131,-7.52353391375,-51.5486039,-6.4435754875,-7.52353391375,-6.4435754875,5.9983312,5.9983312,0.19506007249999957,0.09702343208333364,False,3.59423633,7.31904006,24.951193,90.0,90.0,90.0,656.3750576123191,
0.6571,2dm-753,2dm-2995,mp-1201,bottom-up,As2Se3,As2 Se3,A2B3,As-Se,2,mp-1201_sub_round2highcri2-relax,164,P-3m1,As|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6571,-1.2855,-1.9426,False,False,-20.31609428,-4.063218856000001,-19.18994732,-3.8379894640000005,-4.063218856000001,-3.8379894640000005,-0.0,-0.0,0.06369553599999911,0.0148274569999991,False,3.81055802,3.810558636684122,24.579349,90.0,90.0,119.99999464652092,309.0852346362909,
1.8954999999999997,2dm-754,2dm-3868,mp-568301,bottom-up,PI3,I3 P1,AB3,I-P,2,mp-568301_sub_round2highcri2-static,12,C2/m,I|P,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.8954999999999997,-1.4754,-3.3709,False,False,-20.00328278,-2.5004103475,-17.95858859,-2.24482357375,-2.5004103475,-2.24482357375,-0.0,-0.0,0.09418432874999993,0.0497540725000003,False,6.9976262683263535,6.997626384989842,23.53394032076471,93.61111408979623,93.61111362006011,120.06131362781677,989.4145630355719,
1.3186,2dm-755,2dm-3502,mp-23273,bottom-up,SeCl,Cl1 Se1,AB,Cl-Se,2,mp-23273_sub_round2highcri2-relax,2,P-1,Cl|Se,2,P-1,-1,triclinic,spglib,-P 1,1.3186,-2.625,-3.9436,True,False,-45.54987682,-2.84686730125,-40.76633731,-2.547896081875,-2.84686730125,-2.547896081875,0.0,0.0,0.07968592875000002,0.03472974583984367,False,7.0769115262594235,8.656513160054786,25.151590982882148,103.5730596304769,104.11199167383693,89.46519131794466,1450.7113304253846,
0.21810000000000002,2dm-756,2dm-3496,mp-27684,bottom-up,In4O3,In4 O3,A3B4,In-O,2,mp-27684_sub_round2highcri2-relax,11,P2_1/m,In|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.21810000000000002,0.1065,-0.1116,False,False,-64.80316667,-4.628797619285714,-44.53274013,-3.1809100092857143,-4.628797619285714,-3.1809100092857143,-6e-07,-6e-07,0.04885074428571423,0.1884274150000005,False,3.30778383,7.280185364911709,27.76303533032968,90.79679753177369,90.0,90.0,668.5047628389738,
1.3461000000000003,2dm-757,2dm-4519,mp-567624,bottom-up,WF2,F2 W1,AB2,F-W,2,mp-567624_sub_round2highcri2-relax,12,C2/m,F|W,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.3461000000000003,-2.8806,-4.2267,False,False,-15.9627353,-5.320911766666667,-12.27489649,-4.091632163333333,-5.320911766666667,-4.091632163333333,4.0002915,4.0002915,0.10501940333333337,0.6917371155555534,True,3.45730872,4.09942789813323,22.945105227140505,98.313590728943,90.0,114.94081563311332,291.10056249861003,
1.1360000000000001,2dm-758,2dm-5235,mvc-14464,bottom-up,CBr3,Br3 C1,AB3,Br-C,2,mvc-14464_sub_round2highcri2-relax,1,P1,Br|C,1,P1,1,triclinic,spglib,P 1,1.1360000000000001,-2.9562,-4.0922,False,False,-24.00561506,-3.0007018825,-21.58153753,-2.69769219125,-3.0007018825,-2.69769219125,0.0,0.0,0.10437022750000002,0.5271146981250001,False,5.804137125810912,8.390645996341801,24.076166728058517,86.49841579881617,79.50221762144294,82.7444318698981,1142.7918600677626,
0.4018999999999999,2dm-759,2dm-5497,mp-27772,bottom-up,Ta3F8,F8 Ta3,A3B8,F-Ta,2,mp-27772_sub_round2highcri2-relax,156,P3m1,F|Ta,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.4018999999999999,-2.9791,-3.381,False,False,-77.6282934,-7.057117581818182,-65.75487459,-5.977715871818182,-7.057117581818182,-5.977715871818182,1.0021497,1.0021497,,0.3475026699999999,False,5.92821952,5.928219638378204,24.052163,90.0,90.0,120.00000523934067,732.037467513967,
3.0251,2dm-760,2dm-4009,mp-570922,bottom-up,BeI2,Be1 I2,AB2,Be-I,2,mp-570922_sub_round2highcri2-relax,115,P-4m2,Be|I,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,3.0251,-0.3208,-3.3459,False,False,-8.36587402,-2.788624673333333,-7.01526754,-2.338422513333333,-2.788624673333333,-2.338422513333333,0.0,0.0,0.08605000666666696,0,False,3.906387,3.906387,22.656191,90.0,90.0,90.0,345.7302890583747,
1.3903,2dm-761,2dm-4253,mp-484,bottom-up,Bi2S3,Bi2 S3,A2B3,Bi-S,2,mp-484_sub_round2highcri2-relax,11,P2_1/m,Bi|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.3903,-1.9759,-3.3662,False,False,-43.39301174,-4.339301174,-35.86679011,-3.5866790109999998,-4.339301174,-3.5866790109999998,-0.0,-0.0,0.09945823500000017,0.03983974450000005,False,4.02922541,9.89297087589877,26.243074083794934,98.54865677802916,90.0,90.0,1034.4535140083788,
0.1714,2dm-762,2dm-5867,mp-28572,bottom-up,YI2,I2 Y1,AB2,I-Y,2,mp-28572_sub_round2highcri2-relax,187,P-6m2,I|Y,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.1714,-0.9775,-1.1489,False,False,-13.34503071,-4.44834357,-11.01796894,-3.672656313333333,-4.44834357,-3.672656313333333,1.0037624,1.0037624,0.08545359500000016,0,False,4.083314,4.083314798234395,23.825805,90.0,90.0,120.00000973573928,344.0359388781866,
0.0,2dm-763,2dm-4511,mp-29652,bottom-up,NbS3,Nb1 S3,AB3,Nb-S,2,mp-29652_sub_round2highcri2-relax,11,P2_1/m,Nb|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,False,-101.93851811,-6.371157381875,-94.49326049,-5.905828780625,-6.371157381875,-5.905828780625,-6e-07,-6e-07,0.06824468624999991,0.008936438750000164,False,3.41489221,11.479795898387419,27.014424051924397,91.87206459988258,90.0,90.0,1058.4613840450936,
0.0,2dm-764,2dm-3549,mp-28117,bottom-up,TaBr3,Br3 Ta1,AB3,Br-Ta,2,mp-28117_sub_round2highcri2-relax,162,P-31m,Br|Ta,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-38.98987357,-4.87373419625,-33.84871613,-4.23108951625,-4.87373419625,-4.23108951625,2.0055076,2.0055076,0.08416462624999976,0.23672159972916695,False,6.11822502,6.118225240129025,22.719179,90.0,90.0,120.00001533999524,736.502295676228,
0.0,2dm-765,2dm-5531,mp-570197,bottom-up,NiAs2,As2 Ni1,AB2,As-Ni,2,mp-570197_sub_round2highcri2-static,123,P4/mmm,As|Ni,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-15.16361526,-5.05453842,-11.25597658,-3.7519921933333333,-5.05453842,-3.7519921933333333,1.1e-06,1.1e-06,0.07252439333333305,0.22966097666666663,False,2.799303,2.799303,23.530469,90.0,90.0,90.0,184.3870442647128,
3.9391,2dm-766,2dm-5204,mp-569960,bottom-up,CdF2,Cd1 F2,AB2,Cd-F,2,mp-569960_sub_round2highcri2-static,164,P-3m1,Cd|F,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.9391,-3.8042,-7.7433,True,False,-11.02494835,-3.6749827833333337,-6.85376768,-2.2845892266666668,-3.6749827833333337,-2.2845892266666668,0.0,0.0,0.18413004333333305,0.07960151333333254,False,3.533596,3.533596084254679,22.956052,90.0,90.0,119.99999921125044,248.23421098444376,
0.0,2dm-767,2dm-5503,mp-7542,bottom-up,SiAs3,As3 Si1,AB3,As-Si,2,mp-7542_sub_round2highcri2-relax,164,P-3m1,As|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-36.57660113,-4.57207514125,-34.20040569,-4.27505071125,-4.57207514125,-4.27505071125,0.9203601,0.9203601,0.3180565600000005,0.3348728078125003,False,7.3443273,7.344328011736688,21.405434,90.0,90.0,120.00000580249255,999.9049814115122,
0.0,2dm-768,2dm-3640,mp-23194,bottom-up,ScBr2,Br2 Sc1,AB2,Br-Sc,2,mp-23194_sub_round2highcri2-static,123,P4/mmm,Br|Sc,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.76122815,-4.58707605,-11.16402165,-3.7213405500000003,-4.58707605,-3.7213405500000003,7.62e-05,7.62e-05,0.08144486999999945,0.0561149116666666,False,3.380242,3.380242,23.801584,90.0,90.0,90.0,271.9577551308132,
0.8680000000000001,2dm-769,2dm-3869,mp-776922,bottom-up,Na2O,Na2 O1,AB2,Na-O,2,mp-776922_sub_round2highcri2-relax,164,P-3m1,Na|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.8680000000000001,-1.0225,-1.8905,True,False,-32.38960675,-3.5988451944444444,-20.47485326,-2.2749836955555556,-3.5988451944444444,-2.2749836955555556,-0.0,-0.0,0.03742818999999997,0.14169063888888855,False,6.3519066763072365,6.351878592020967,22.643564182900455,90.0438302071039,90.05106406815041,120.01247735775212,791.0911057492991,
0.0,2dm-770,2dm-3401,mp-1009641,bottom-up,RhS2,Rh1 S2,AB2,Rh-S,2,mp-1009641_sub_round2highcri2-relax,164,P-3m1,Rh|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.26143103,-5.42047701,-13.79876232,-4.59958744,-5.42047701,-4.59958744,0.7276833,0.7276833,0.20720096333333338,0.1533047200000004,False,3.47768853,3.477690123234729,22.058463,90.0,90.0,120.00001328601019,231.040112115059,
1.9348999999999994,2dm-771,,mp-569578,bottom-up,TaBr5,Br5 Ta1,AB5,Br-Ta,2,mp-569578_sub_round2highcri2-static,2,P-1,Br|Ta,2,P-1,-1,triclinic,spglib,-P 1,1.9348999999999994,-2.4883,-4.4232,True,False,-50.8224378,-4.23520315,-44.22193509,-3.6851612575000003,-4.23520315,-3.6851612575000003,0.0,0.0,0.11523642583333293,0.04704642062499964,False,6.793854891494961,7.017605079701621,30.567358565609982,98.67499413220709,68.93681021843582,63.27953717259864,1126.1835699068229,
2.6928,2dm-772,2dm-4188,mp-634859,bottom-up,BaO2,Ba1 O2,AB2,Ba-O,2,mp-634859_sub_round2highcri2-relax,123,P4/mmm,Ba|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,2.6928,-0.5602,-3.253,False,False,-16.96424279,-5.654747596666667,-14.73334017,-4.91111339,-5.654747596666667,-4.91111339,-0.0,-0.0,0.27520777666666696,0.13481753666666663,False,3.74307382,3.74307382,21.519401,90.0,90.0,90.0,301.4997545544098,
0.6893000000000002,2dm-773,2dm-4715,mp-665,bottom-up,PbS2,Pb1 S2,AB2,Pb-S,2,mp-665_sub_round2highcri2-relax,164,P-3m1,Pb|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6893000000000002,-3.4444,-4.1337,False,False,-11.8333585,-3.944452833333333,-9.63199023,-3.21066341,-3.944452833333333,-3.21066341,-0.0,-0.0,0.10863727000000001,0.33465462333333384,False,3.84495998,3.8449605944109324,23.192892,90.0,90.0,120.00000331737702,296.9403662848247,
0.16669999999999963,2dm-774,2dm-3256,mp-1168,bottom-up,ZrS5,S5 Zr1,AB5,S-Zr,2,mp-1168_sub_round2highcri2-relax,59,Pmmn,S|Zr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.16669999999999963,-3.2966,-3.4633,True,False,-66.08210282,-5.506841901666667,-62.36384639,-5.196987199166666,-5.506841901666667,-5.196987199166666,0.0,0.0,0.07340034166666687,0,False,3.53347674,11.79354985,23.70937,90.0,90.0,90.0,988.0224164583315,
0.238,2dm-775,2dm-4588,mp-9548,bottom-up,SnN,N1 Sn1,AB,N-Sn,2,mp-9548_sub_round2highcri2-relax,12,C2/m,N|Sn,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.238,-2.4382,-2.6762,False,False,-67.16485766,-5.597071471666666,-52.3230161,-4.360251341666666,-5.597071471666666,-4.360251341666666,-8.5e-06,-8.5e-06,0.10319855416666712,0.38386334464333416,False,3.4325766298350917,10.767391561381167,25.231042723968898,81.41465931063294,82.36045208280419,80.82031726933425,904.5718838295421,
2.17,2dm-776,2dm-3977,mp-938,bottom-up,SiS,S1 Si1,AB,S-Si,2,mp-938_sub_round2highcri2-relax,156,P3m1,S|Si,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.17,-2.0831,-4.2531,False,False,-9.66066188,-4.83033094,-9.42218148,-4.71109074,-4.83033094,-4.71109074,0.0,0.0,0.03170237499999917,0.45530585375000054,False,3.3265173,3.32651807255668,21.478674,90.0,90.0,119.99999231750206,205.83432775418714,
0.0,2dm-777,2dm-4224,mp-604914,bottom-up,TaS,S1 Ta1,AB,S-Ta,2,mp-604914_sub_round2highcri2-relax,129,P4/nmm,S|Ta,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-33.65136344,-8.41284086,-30.05829239,-7.5145730975,-8.41284086,-7.5145730975,-9.6e-06,-9.6e-06,0.09625767250000017,0.46740644558593836,False,3.80978829,3.80978829,23.448734,90.0,90.0,90.0,340.3463404625581,
3.7199,2dm-778,2dm-3582,mp-27979,bottom-up,YCl3,Cl3 Y1,AB3,Cl-Y,2,mp-27979_sub_round2highcri2-relax,59,Pmmn,Cl|Y,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,3.7199,-1.827,-5.5469,True,False,-41.93828307,-5.24228538375,-37.20954584,-4.65119323,-5.24228538375,-4.65119323,0.0,0.0,0.08089944000000049,0.042927670000000084,False,3.78106344,8.49808135,24.85506,90.0,90.0,90.0,798.6374366909719,
3.2321,2dm-779,2dm-3521,mp-2632,bottom-up,BBr3,B1 Br3,AB3,B-Br,2,mp-2632_sub_round2highcri2-relax,26,Pmc2_1,B|Br,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,3.2321,-2.1178,-5.3499,True,False,-27.16009307,-3.39501163375,-24.78366421,-3.09795802625,-3.39501163375,-3.09795802625,-0.0,-0.0,0.043262013124999665,0.027073586250000226,False,6.34290451,7.29318226,22.61305,90.0,90.0,90.0,1046.0787579324278,
0.49839999999999995,2dm-780,2dm-5359,mp-9897,bottom-up,Sb2Se3,Sb2 Se3,A2B3,Sb-Se,2,mp-9897_sub_round2highcri2-relax,164,P-3m1,Sb|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.49839999999999995,-1.3987,-1.8971,False,False,-19.99626047,-3.999252094,-18.22263736,-3.644527472,-3.999252094,-3.644527472,-0.0,-0.0,0.07001648399999993,0.004757599999999584,False,4.06217665,4.06217574375059,26.918181,90.0,90.0,120.0000072984762,384.6748762845918,
1.1057,2dm-781,2dm-3338,mp-1379,bottom-up,GeTe,Ge1 Te1,AB,Ge-Te,2,mp-1379_sub_round2highcri2-static,59,Pmmn,Ge|Te,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.1057,-1.8103,-2.916,True,False,-15.4823268,-3.8705817,-9.65384582,-2.413461455,-3.8705817,-2.413461455,-0.0,-0.0,0.09130361499999973,0.10300220500000012,False,3.920371,6.189556,22.225044,90.0,90.0,90.0,539.2986013369162,
0.0,2dm-782,2dm-4813,mp-570451,bottom-up,Ta2Se3,Se3 Ta2,A2B3,Se-Ta,2,mp-570451_sub_round2highcri2-relax,11,P2_1/m,Se|Ta,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-75.4917279,-7.54917279,-66.93165128,-6.6931651279999995,-7.54917279,-6.6931651279999995,0.0,0.0,0.12628859600000109,0.029086433666666522,False,3.366968355340033,9.885918040915845,24.16581542236522,78.85621907459473,90.00606248461867,89.99996168144666,789.2067755754255,
3.7302,2dm-783,2dm-3699,mp-27976,bottom-up,SmCl3,Cl3 Sm1,AB3,Cl-Sm,2,mp-27976_sub_round2highcri2-relax,59,Pmmn,Cl|Sm,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,3.7302,-1.8724,-5.6026,True,False,-38.65070854,-4.8313385675,-33.9175345,-4.2396918125,-4.8313385675,-4.2396918125,-0.0,-0.0,0.08684650374999947,0,False,3.89785664,8.5840624,24.348355,90.0,90.0,90.0,814.6824358083427,
1.7869000000000002,2dm-784,2dm-3619,mp-17524,bottom-up,P2C,C1 P2,AB2,C-P,2,mp-17524_sub_round2highcri2-relax,26,Pmc2_1,C|P,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.7869000000000002,-1.1641,-2.951,False,False,-76.26858902,-6.355715751666666,-76.59965611,-6.383304675833333,-6.355715751666666,-6.383304675833333,-0.0,-0.0,0.0566240679166663,0.3224791971031751,False,3.04659641,8.68005649,26.149775,90.0,90.0,90.0,691.5210967664542,
0.6704999999999997,2dm-785,2dm-4359,mp-341,bottom-up,GeCl4,Cl4 Ge1,AB4,Cl-Ge,2,mp-341_sub_round2highcri2-relax,123,P4/mmm,Cl|Ge,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.6704999999999997,-5.1399,-5.8104,False,False,-14.62743842,-2.925487684,-10.66039639,-2.132079278,-2.925487684,-2.132079278,-0.0,-0.0,0.10132136800000024,0.4019843994999994,False,4.90162082,4.90162082,23.993582,90.0,90.0,90.0,576.4670817727758,
0.8872000000000002,2dm-786,2dm-3922,mp-27411,bottom-up,GaAs5,As5 Ga1,AB5,As-Ga,2,mp-27411_sub_round2highcri2-relax,26,Pmc2_1,As|Ga,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.8872000000000002,-1.7852,-2.6724,True,False,-102.56615077,-4.273589615416666,-87.31047282,-3.6379363675,-4.273589615416666,-3.6379363675,-0.0,-0.0,,0.23009117625000108,False,7.04833474,12.67082612,26.806861,90.0,90.0,90.0,2394.0731449437135,
1.2524000000000002,2dm-6385,2dm-3013,mp-1057015,bottom-up,TeC,C1 Te1,AB,C-Te,2,mp-1057015_sub_round2highcri2-static,156,P3m1,C|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.2524000000000002,-2.0223,-3.2747,False,False,-8.87612658,-4.43806329,-8.37026041,-4.185130205,-4.43806329,-4.185130205,-0.0,-0.0,,1.74525526625,False,3.357698,3.3576904401417056,19.077377000035877,89.99200311165956,90.0,120.00007447922843,186.26499643880393,
0.04519999999999991,2dm-788,2dm-4487,mp-570997,bottom-up,OsBr3,Br3 Os1,AB3,Br-Os,2,mp-570997_sub_round2highcri2-relax,162,P-31m,Br|Os,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.04519999999999991,-3.1675,-3.2127,False,False,-32.57679883,-4.07209985375,-26.36822336,-3.29602792,-4.07209985375,-3.29602792,1.9981752,1.9981752,0.08390586874999961,0.06444561968750051,False,6.370976415124854,6.371041183252071,22.681607003661668,90.0079638840256,89.98408097318847,119.99966371269625,797.3010163134571,
0.11440000000000006,2dm-789,2dm-5867,mp-28572,bottom-up,ScCl2,Cl2 Sc1,AB2,Cl-Sc,2,mp-28572_sub_round2highcri2-relax,187,P-6m2,Cl|Sc,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.11440000000000006,-1.7949,-1.9093,False,False,-15.70425147,-5.234750490000001,-13.13507362,-4.378357873333333,-5.234750490000001,-4.378357873333333,1.0028326,1.0028326,0.06749491833333376,0.013785506666666336,False,3.493018,3.493018585540306,23.825805,90.0,90.0,119.99999445479135,251.75607496223364,
0.0,2dm-790,2dm-3801,mp-8732,bottom-up,V2Te,Te1 V2,AB2,Te-V,2,mp-8732_sub_round2highcri2-static,129,P4/nmm,Te|V,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-43.48252617,-7.247087695,-32.95653438,-5.49275573,-7.247087695,-5.49275573,0.0033717,0.0033717,0.05639345833333387,0.08444008416666637,False,3.232789,3.232789,27.221538,90.0,90.0,90.0,284.4902443603587,
2.0347999999999997,2dm-791,2dm-4327,mvc-5760,bottom-up,AsO2,As1 O2,AB2,As-O,2,mvc-5760_sub_round2highcri2-static,26,Pmc2_1,As|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,2.0347999999999997,-1.5999,-3.6347,False,False,,,-129.41915815,-5.392464922916666,,-5.392464922916666,-0.0,-0.0,0.028614905416667114,,False,2.952403,9.258844021365572,30.972495009202113,89.99471093987208,90.0,90.0,846.6591292177578,
0.0,2dm-792,2dm-3587,mp-1662,bottom-up,CuSe2,Cu1 Se2,AB2,Cu-Se,2,mp-1662_sub_round2highcri2-relax,164,P-3m1,Cu|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.56805195,-3.522683983333333,-6.63378445,-2.2112614833333333,-3.522683983333333,-2.2112614833333333,-2.45e-05,-2.45e-05,0.28542532666666665,0.2564321650000001,False,3.43954732,3.4705156729769677,23.009323894895807,90.1186556317075,89.99999995121928,119.70523904342193,238.56726423205316,
2.4100000000000006,2dm-793,2dm-3521,mp-2632,bottom-up,InCl3,Cl3 In1,AB3,Cl-In,2,mp-2632_sub_round2highcri2-relax,51,Pmma,Cl|In,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.4100000000000006,-3.1489,-5.5589,True,False,-24.75303091,-3.09412886375,-18.03657156,-2.254571445,-3.09412886375,-2.254571445,-0.0,-0.0,0.03982006000000027,0,False,5.10613459,7.38973421,22.61305,90.0,90.0,90.0,853.2577059651343,
2.0391,2dm-794,2dm-4063,mp-9889,bottom-up,AlTe,Al1 Te1,AB,Al-Te,2,mp-9889_sub_round2highcri2-static,164,P-3m1,Al|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.0391,-0.2816,-2.3207,False,False,-15.2640175,-3.816004375,-13.51559153,-3.3788978825,-3.816004375,-3.3788978825,-0.0,-0.0,0.06406108500000007,0.00395447250000025,False,4.127218,4.127218316137032,24.623155,90.0,90.0,119.99999746615568,363.2362579116665,
0.0,2dm-795,2dm-3059,mp-11493,bottom-up,LuSn2,Lu1 Sn2,AB2,Lu-Sn,2,mp-11493_sub_round2highcri2-relax,123,P4/mmm,Lu|Sn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-12.70057784,-4.233525946666666,-6.14974247,-2.0499141566666665,-4.233525946666666,-2.0499141566666665,-5.7e-06,-5.7e-06,0.33389648333333355,0.44625268166666743,False,3.69201043,3.69201043,23.77951,90.0,90.0,90.0,324.137098181043,
0.0,2dm-796,2dm-3508,mp-28753,bottom-up,NdCl2,Cl2 Nd1,AB2,Cl-Nd,2,mp-28753_sub_round2highcri2-static,123,P4/mmm,Cl|Nd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-14.43534324,-4.81178108,-12.48914597,-4.163048656666667,-4.81178108,-4.163048656666667,-1.2e-06,-1.2e-06,0.08557601666666681,0.04268855694444351,False,3.498422,3.498422,23.775734,90.0,90.0,90.0,290.99017394581085,
0.09480000000000022,2dm-797,2dm-4763,mvc-15980,bottom-up,AsBr4,As1 Br4,AB4,As-Br,2,mvc-15980_sub_round2highcri2-relax,2,P-1,As|Br,2,P-1,-1,triclinic,spglib,-P 1,0.09480000000000022,-4.6041,-4.6989,False,False,-24.75749826,-2.475749826,-21.57927916,-2.157927916,-2.475749826,-2.157927916,-0.0,-0.0,0.10030201100000014,0.13155969799999978,False,6.433330009084449,7.627481942795516,22.809348225629158,90.52433811153017,104.92148503793491,95.0044420296785,1076.811392206799,
1.2347000000000001,2dm-798,2dm-4755,mp-909,bottom-up,Te3P2,P2 Te3,A2B3,P-Te,2,mp-909_sub_round2highcri2-relax,7,Pc,P|Te,7,Pc,m,monoclinic,spglib,P -2yc,1.2347000000000001,-1.4148,-2.6495,False,False,-38.8751044,-3.88751044,-35.84820115,-3.5848201150000003,-3.88751044,-3.5848201150000003,0.0,0.0,0.14571212799999955,0.16001121076190472,False,4.601694306391509,12.547123467443061,23.079365,90.0,90.0,89.97091958015112,1332.5568191451093,
0.0,2dm-799,2dm-3380,mp-12693,bottom-up,Ba2Ir,Ba2 Ir1,AB2,Ba-Ir,2,mp-12693_sub_round2highcri2-relax,123,P4/mmm,Ba|Ir,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-12.28590648,-4.09530216,-8.19037145,-2.730123816666667,-4.09530216,-2.730123816666667,0.3838365,0.3838365,0.18386478333333267,0.14236924333333345,False,3.83847227,3.83847227,24.733725,90.0,90.0,90.0,364.42347312312705,
0.0,2dm-800,2dm-4301,mp-562100,bottom-up,TaTe3,Ta1 Te3,AB3,Ta-Te,2,mp-562100_sub_round2highcri2-relax,11,P2_1/m,Ta|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-88.68129064,-5.542580665,-76.70486767,-4.794054229375,-5.542580665,-4.794054229375,-1.47e-05,-1.47e-05,,0.07777606687499983,False,6.35036256803707,7.361815239019534,26.383848443419986,90.38051155503456,88.32854233535296,90.08076403362348,1232.897167668209,
3.0964000000000005,2dm-801,2dm-3966,mp-567471,bottom-up,CdBr2,Br2 Cd1,AB2,Br-Cd,2,mp-567471_sub_round2highcri2-relax,115,P-4m2,Br|Cd,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,3.0964000000000005,-2.8002,-5.8966,True,False,-27.01311301,-2.2510927508333336,-14.2002727,-1.1833560583333333,-2.2510927508333336,-1.1833560583333333,-0.0,-0.0,0.10931526999999996,0.030168565833332828,False,8.21845358,8.21845358,26.75385,90.0,90.0,90.0,1807.034735317046,
2.9099999999999997,2dm-802,2dm-5217,mp-569224,bottom-up,AsBr3,As1 Br3,AB3,As-Br,2,mp-569224_sub_round2highcri2-relax,14,P2_1/c,As|Br,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.9099999999999997,-2.1473,-5.0573,False,False,-45.30532978,-2.83158311125,-40.14318563,-2.508949101875,-2.83158311125,-2.508949101875,-0.0,-0.0,0.08819029999999994,0.02030009874999994,False,8.109646595424598,10.07657116,24.867011639116345,90.0,105.395142290577,90.0,1959.1534609321368,
2.8064,2dm-803,,mp-558134,bottom-up,BCl,B1 Cl1,AB,B-Cl,2,mp-558134_sub_round2highcri2-relax,39,Aem2,B|Cl,39,Aem2,mm2,orthorhombic,spglib,A 2 -2c,2.8064,-2.7747,-5.5811,False,False,-25.20218119,-3.15027264875,-24.16053403,-3.02006675375,-3.15027264875,-3.02006675375,-0.0,-0.0,0.06181656499999999,1.7603455790277782,False,7.42913362,7.49473442,23.140016,90.0,90.0,90.0,1288.4218239631418,
3.9853000000000005,2dm-804,2dm-3734,mp-23210,bottom-up,BaI2,Ba1 I2,AB2,Ba-I,2,mp-23210_sub_round2highcri2-relax,164,P-3m1,Ba|I,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.9853000000000005,-0.7649,-4.7502,False,False,-10.27769278,-3.4258975933333335,-8.31003019,-2.7700100633333338,-3.4258975933333335,-2.7700100633333338,-0.0,-0.0,0.1488752799999995,0.027695370416666254,False,5.101659,5.101658494136687,22.742717,90.0,90.0,119.9999967959616,512.6203030280483,
1.5544000000000002,2dm-805,2dm-3338,mp-1379,bottom-up,GeSe,Ge1 Se1,AB,Ge-Se,2,mp-1379_sub_round2highcri2-relax,59,Pmmn,Ge|Se,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.5544000000000002,-2.0957,-3.6501,False,False,-16.88406372,-4.22101593,-11.45503982,-2.863759955,-4.22101593,-2.863759955,0.0,0.0,0.07971767750000014,0.05584101375000028,False,3.63108102,5.87734901,21.810792,90.0,90.0,90.0,465.46695703085226,
0.0,2dm-806,2dm-4763,mvc-15980,bottom-up,SbBr4,Br4 Sb1,AB4,Br-Sb,2,mvc-15980_sub_round2highcri2-relax,7,Pc,Br|Sb,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-24.27625231,-2.427625231,-20.59585911,-2.059585911,-2.427625231,-2.059585911,-5.89e-05,-5.89e-05,0.056280970999999624,0.19117681949999987,False,6.4163262785422175,7.581244979482264,22.461778974347506,89.16480972034309,89.74963991510641,88.05572843732584,1091.8717196087466,
5.972300000000001,2dm-807,2dm-4040,mp-570219,bottom-up,GaF3,F3 Ga1,AB3,F-Ga,2,mp-570219_sub_round2highcri2-relax,12,C2/m,F|Ga,12,C2/m,2/m,monoclinic,spglib,-C 2y,5.972300000000001,-3.2143,-9.1866,False,False,-37.78010737,-4.72251342125,-27.47707509,-3.43463438625,-4.72251342125,-3.43463438625,-0.0,-0.0,,0.049548251249999176,False,5.143586398752451,5.163691975269999,23.264857416918726,80.53296513686395,70.71627328965016,60.12872664797232,505.75811511669434,
0.0,2dm-808,2dm-3757,mp-2285,bottom-up,CoSe2,Co1 Se2,AB2,Co-Se,2,mp-2285_sub_round2highcri2-static,164,P-3m1,Co|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-14.76874391,-4.9229146366666665,-12.28533913,-4.095113043333334,-4.9229146366666665,-4.095113043333334,0.0018552,0.0018552,0.14297546666666605,0.06465724500000025,False,3.367694,3.3676935183405567,22.7332,90.0,90.0,120.00000473118067,223.2833646764831,
2.2224999999999993,2dm-809,2dm-3828,mp-23261,bottom-up,Br2O5,Br2 O5,A2B5,Br-O,2,mp-23261_sub_round2highcri2-static,4,P2_1,Br|O,4,P2_1,2,monoclinic,spglib,P 2yb,2.2224999999999993,-4.1706,-6.3931,False,False,-51.69304174,-3.692360124285714,-43.42520474,-3.1018003385714286,-3.692360124285714,-3.1018003385714286,-0.0,-0.0,0.094076995,0,False,5.138573,11.225385959816839,23.196675441980815,114.98043971228998,90.0,90.0,1212.8703416576514,
0.7679,2dm-810,2dm-3768,mp-27734,bottom-up,WCl3,Cl3 W1,AB3,Cl-W,2,mp-27734_sub_round2highcri2-relax,162,P-31m,Cl|W,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.7679,-2.3847,-3.1526,False,False,-41.45176555,-5.18147069375,-35.76953396,-4.471191745,-5.18147069375,-4.471191745,6.0012197,6.0012197,0.07468423125000001,0.22310357666666736,False,6.29651285,6.296512048998346,22.87158,90.0,90.0,119.99999890199375,785.2843393795351,
2.0461,2dm-811,2dm-3756,mp-21405,bottom-up,GaS,Ga1 S1,AB,Ga-S,2,mp-21405_sub_round2highcri2-static,2,P-1,Ga|S,2,P-1,-1,triclinic,spglib,-P 1,2.0461,-1.9836,-4.0297,False,False,-16.70290465,-4.1757261625,-11.51488907,-2.8787222675,-4.1757261625,-2.8787222675,0.0,0.0,0.09789411249999969,0.05638591249999969,False,3.6351545850614113,5.213438765059104,23.431746374203243,75.68221335266729,78.98570171652919,69.6071964873162,400.6115622695988,
0.3414999999999999,2dm-812,2dm-5545,mp-30282,bottom-up,Y2Br5,Br5 Y2,A2B5,Br-Y,2,mp-30282_sub_round2highcri2-static,11,P2_1/m,Br|Y,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.3414999999999999,-1.8453,-2.1868,False,False,-67.32353679,-4.808824056428572,-58.08292372,-4.148780265714286,-4.808824056428572,-4.148780265714286,2.0000947,2.0000947,0.07962091285714301,0.031740987500000095,False,3.929868,15.288796923300701,26.519445786308772,116.69820065155213,90.0,90.0,1423.4906461598912,
0.0,2dm-813,2dm-3185,mp-1119,bottom-up,Nd2S5,Nd2 S5,A2B5,Nd-S,2,mp-1119_sub_round2highcri2-relax,129,P4/nmm,Nd|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-78.94544406,-5.63896029,-74.63685295,-5.3312037821428575,-5.63896029,-5.3312037821428575,-3e-07,-3e-07,0.025740827142856304,0.0708237308482147,False,3.86812521,3.8680957,38.6804,90.0,90.0,90.0,578.7469169766421,
1.6491000000000002,2dm-814,,mp-558134,bottom-up,AlI,Al1 I1,AB,Al-I,2,mp-558134_sub_round2highcri2-relax,129,P4/nmm,Al|I,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.6491000000000002,-0.9991,-2.6482,False,False,-20.52879346,-2.5660991825,-17.78591067,-2.22323883375,-2.5660991825,-2.22323883375,-0.0,-0.0,0.11505691499999982,0.5157130533333336,False,6.66229252,6.66979514,23.140016,90.0,90.0,90.0,1028.252672892532,
0.7441000000000004,2dm-815,2dm-3562,mp-28319,bottom-up,NiCl2,Cl2 Ni1,AB2,Cl-Ni,2,mp-28319_sub_round2highcri2-relax,14,P2_1/c,Cl|Ni,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.7441000000000004,-3.4692,-4.2133,False,False,-43.81810026,-3.6515083550000003,-28.21853964,-2.35154497,-3.6515083550000003,-2.35154497,0.0,0.0,,0.08371349500000003,False,5.876671657436997,7.12627691,26.012935793525255,90.0,102.85022631910302,90.0,1062.1062304359357,
0.0,2dm-816,2dm-3444,mp-27440,bottom-up,TiBr,Br1 Ti1,AB,Br-Ti,2,mp-27440_sub_round2highcri2-relax,12,C2/m,Br|Ti,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-22.39431347,-5.5985783675,-17.90543068,-4.47635767,-5.5985783675,-4.47635767,-2.6e-06,-2.6e-06,0.0530668375000003,0,False,3.3389637278229163,3.3400836464216153,25.901725237237528,84.90814038807872,84.871571642825,59.87683851404241,248.53158546422748,
2.3770000000000002,2dm-817,2dm-3734,mp-23210,bottom-up,BeI2,Be1 I2,AB2,Be-I,2,mp-23210_sub_round2highcri2-relax,164,P-3m1,Be|I,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.3770000000000002,-0.6637,-3.0407,False,False,-7.66009179,-2.55336393,-6.33080997,-2.11026999,-2.55336393,-2.11026999,0.0,0.0,0.07606208666666658,0,False,3.83612929,3.8361294333663407,22.742717,90.0,90.0,119.9999988499546,289.84076810304344,
0.0,2dm-6386,2dm-3147,mp-1100795,bottom-up,TiF3,F3 Ti1,AB3,F-Ti,2,mp-1100795_sub_round2highcri2-relax,162,P-31m,F|Ti,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-52.4426719,-6.5553339875,-43.36853795,-5.42106724375,-6.5553339875,-5.42106724375,2.001993,2.001993,,0.17598737249999985,False,5.17624428,5.17624453902411,23.034941,90.0,90.0,120.00000546797585,534.499447848816,
0.0,2dm-819,2dm-5830,mp-569581,bottom-up,As2Pd,As2 Pd1,AB2,As-Pd,2,mp-569581_sub_round2highcri2-relax,164,P-3m1,As|Pd,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-43.36248065,-4.818053405555556,-34.92643383,-3.8807148700000003,-4.818053405555556,-3.8807148700000003,-1.8e-06,-1.8e-06,0.20193509777777763,0.3332631186111099,False,7.11414295,7.114142971401458,22.860006,90.0,90.0,119.99999982906928,1001.9640716331227,
2.6247,2dm-820,2dm-5235,mvc-14464,bottom-up,SiBr3,Br3 Si1,AB3,Br-Si,2,mvc-14464_sub_round2highcri2-relax,1,P1,Br|Si,1,P1,1,triclinic,spglib,P 1,2.6247,-2.4546,-5.0793,False,False,-25.476013,-3.184501625,-22.62705683,-2.82838210375,-3.184501625,-2.82838210375,0.0,0.0,0.07495286187499994,0.17919239625000039,False,6.3200488755959325,9.805964617157578,24.42801471377851,102.72004735848054,87.1843523262933,66.92499099400145,1343.0422224043389,
0.0,2dm-821,2dm-4023,mp-570325,bottom-up,CuS,Cu1 S1,AB,Cu-S,2,mp-570325_sub_round2highcri2-relax,2,P-1,Cu|S,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-33.47570743,-4.18446342875,-19.82961837,-2.47870229625,-4.18446342875,-2.47870229625,-1e-07,-1e-07,0.05913004000000033,0.1272764554166672,False,3.4164851376895893,5.80399819122505,25.29404444689478,76.26723279982521,81.03990883284318,72.84340291551514,463.55464680624004,
0.0,2dm-822,2dm-5258,mp-30527,bottom-up,NbTe3,Nb1 Te3,AB3,Nb-Te,2,mp-30527_sub_round2highcri2-relax,11,P2_1/m,Nb|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-125.46679793,-5.227783247083333,-106.28808799,-4.428670332916666,-5.227783247083333,-4.428670332916666,2.2e-06,2.2e-06,0.07046004958333363,0.03327365541666705,False,3.72598214,17.276624672759933,27.879656721796977,110.65057516123453,90.0,90.0,1679.3695528852859,
1.3409999999999997,2dm-823,2dm-3474,mp-2798,bottom-up,GeN,Ge1 N1,AB,Ge-N,2,mp-2798_sub_round2highcri2-static,12,C2/m,Ge|N,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.3409999999999997,-2.5878,-3.9288,False,False,-74.26591184,-6.188825986666667,-58.50658384,-4.875548653333333,-6.188825986666667,-4.875548653333333,-0.0,-0.0,,0.32685902083333307,False,3.098645,9.533246573685902,24.729919197951332,91.98461047626967,90.0,99.35307316938193,720.369443673257,
0.0,2dm-824,2dm-4540,mp-567519,bottom-up,NpCl3,Cl3 Np1,AB3,Cl-Np,2,mp-567519_sub_round2highcri2-relax,59,Pmmn,Cl|Np,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-50.70450408,-6.33806301,-44.9371245,-5.6171405625,-6.33806301,-5.6171405625,8.0133021,8.0133021,0.09012567999999987,0.0038217050000000086,False,3.91529529,8.60835378,24.494445,90.0,90.0,90.0,825.5668246403108,
0.0,2dm-825,2dm-5531,mp-570197,bottom-up,Sb2Pt,Pt1 Sb2,AB2,Pt-Sb,2,mp-570197_sub_round2highcri2-relax,123,P4/mmm,Pt|Sb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-14.57930616,-4.85976872,-11.66059267,-3.8868642233333333,-4.85976872,-3.8868642233333333,-8e-07,-8e-07,0.11865850666666677,0.39193896500000047,False,3.22815286,3.22815286,23.530469,90.0,90.0,90.0,245.2103324188372,
0.13280000000000003,2dm-826,2dm-5379,mp-765939,bottom-up,ReCl3,Cl3 Re1,AB3,Cl-Re,2,mp-765939_sub_round2highcri2-relax,12,C2/m,Cl|Re,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.13280000000000003,-2.668,-2.8008,False,False,-39.53092411,-4.94136551375,-33.80928173,-4.22616021625,-4.94136551375,-4.22616021625,2.0022088,2.0022088,,0.22658646125000015,False,5.694726525741515,5.694726395203212,22.024252885636145,91.30954693433723,91.30954690429131,115.13690533269306,646.0148813962769,
0.0,2dm-6387,2dm-3309,mp-1080586,bottom-up,Ge4Rh,Ge4 Rh1,AB4,Ge-Rh,2,mp-1080586_sub_round2highcri2-relax,125,P4/nbm,Ge|Rh,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-51.18861452,-5.118861452,-26.50817532,-2.650817532,-5.118861452,-2.650817532,7.8e-06,7.8e-06,,0.2694236900000009,False,6.12711074,6.12711074,22.924308,90.0,90.0,90.0,860.6125883052943,
0.749,2dm-828,2dm-4006,mp-572758,bottom-up,TcTe2,Tc1 Te2,AB2,Tc-Te,2,mp-572758_sub_round2highcri2-static,2,P-1,Tc|Te,2,P-1,-1,triclinic,spglib,-P 1,0.749,-0.7433,-1.4923,False,False,-69.8379804,-5.819831700000001,-57.83948352,-4.81995696,-5.819831700000001,-4.81995696,0.0,0.0,,0,False,7.083736645012574,7.231369041048936,23.532923511804604,76.75395413755987,82.29720934419908,61.03777426590593,1026.280944751612,
0.04360000000000008,2dm-829,2dm-3497,mp-22693,bottom-up,MoS2,Mo1 S2,AB2,Mo-S,2,mp-22693_sub_round2highcri2-relax,11,P2_1/m,Mo|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.04360000000000008,-3.082,-3.1256,True,False,-42.300558,-7.050093,-38.19455919,-6.365759865,-7.050093,-6.365759865,0.0,0.0,,0.18629332833333212,False,3.19363846,5.739574768528887,24.194088781333505,88.84199614827823,90.0,90.0,443.39013911282285,
0.0,2dm-830,2dm-3801,mp-8732,bottom-up,Nb2Te,Nb2 Te1,AB2,Nb-Te,2,mp-8732_sub_round2highcri2-relax,129,P4/nmm,Nb|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-48.30547148,-8.050911913333334,-39.6602796,-6.6100466,-8.050911913333334,-6.6100466,0.0015111,0.0015111,0.061253593333333356,0.0396880778571429,False,3.50632322,3.50632322,27.221538,90.0,90.0,90.0,334.66982331636655,
2.194,2dm-831,2dm-3561,mp-19921,bottom-up,GeO,Ge1 O1,AB,Ge-O,2,mp-19921_sub_round2highcri2-static,129,P4/nmm,Ge|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.194,-1.647,-3.841,False,False,-23.26869314,-5.817173285,-17.60212017,-4.4005300425,-5.817173285,-4.4005300425,-0.0,-0.0,0.10373746249999982,0.1812926237500001,False,3.601376,3.601376,22.379159,90.0,90.0,90.0,290.2556578162074,
0.0,2dm-832,2dm-3801,mp-8732,bottom-up,V2S,S1 V2,AB2,S-V,2,mp-8732_sub_round2highcri2-static,129,P4/nmm,S|V,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-48.2833237,-8.047220616666666,-38.69687796,-6.449479660000001,-8.047220616666666,-6.449479660000001,0.0066739,0.0066739,0.05325531166666586,0.09313276333333498,False,3.092333,3.092333,27.221538,90.0,90.0,90.0,260.30659364320144,
0.0,2dm-833,2dm-4813,mp-570451,bottom-up,V2Se3,Se3 V2,A2B3,Se-V,2,mp-570451_sub_round2highcri2-relax,11,P2_1/m,Se|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-64.3817294,-6.438172939999999,-53.21276736,-5.321276736,-6.438172939999999,-5.321276736,0.2056127,0.2056127,0.08850476499999971,0.008148732000000436,False,3.334007272163828,9.337210845255658,24.16059745968148,78.72638892218691,90.0237510106715,90.00192836978778,737.6148342170728,
0.3965000000000001,2dm-834,2dm-4253,mp-484,bottom-up,P2S3,P2 S3,A2B3,P-S,2,mp-484_sub_round2highcri2-relax,11,P2_1/m,P|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.3965000000000001,-2.1919,-2.5884,False,False,-46.40570061,-4.640570061,-46.09025762,-4.609025762,-4.640570061,-4.609025762,0.0,0.0,0.07515316199999944,0.17479735678125063,False,3.38815385,8.875865173207037,26.23471685948387,94.18036391257178,90.0,90.0,786.8523177284337,
2.0784,2dm-835,2dm-4063,mp-9889,bottom-up,AlSe,Al1 Se1,AB,Al-Se,2,mp-9889_sub_round2highcri2-relax,164,P-3m1,Al|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.0784,-0.9287,-3.0071,False,False,-17.31421406,-4.328553515,-15.98034751,-3.9950868775,-4.328553515,-3.9950868775,-0.0,-0.0,0.058873399999999965,0,False,3.79050862,3.790508518797147,24.623155,90.0,90.0,119.9999921562057,306.3862919330197,
0.9471000000000003,2dm-836,2dm-3374,mp-1243,bottom-up,Tl2O3,O3 Tl2,A2B3,O-Tl,2,mp-1243_sub_round2highcri2-static,189,P-62m,O|Tl,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,0.9471000000000003,-3.6481,-4.5952,True,False,-20.47523237,-4.095046474,-14.13588477,-2.827176954,-4.095046474,-2.827176954,0.0,0.0,,0.5098514574999999,False,6.267519,6.26751816742329,15.153703,90.0,90.0,119.99999911634595,515.5142414140174,
0.0,2dm-837,2dm-5866,mp-1371,bottom-up,Si3Ni,Ni1 Si3,AB3,Ni-Si,2,mp-1371_sub_round2highcri2-relax,127,P4/mbm,Ni|Si,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-86.74661622,-5.42166351375,-70.81188217,-4.425742635625,-5.42166351375,-4.425742635625,0.0,0.0,0.22345091437499942,0.3547001912499992,False,5.29959701,5.29984273,24.617715,90.0,90.0,90.0,691.4385166088962,
2.4571000000000005,2dm-838,,mp-684690,bottom-up,Y2S3,S3 Y2,A2B3,S-Y,2,mp-684690_sub_round2highcri2-relax,5,C2,S|Y,5,C2,2,monoclinic,spglib,C 2y,2.4571000000000005,-1.7962,-4.2533,True,False,-68.33733135,-6.833733135,-61.43294124,-6.143294124,-6.833733135,-6.143294124,-0.0,-0.0,0.42735557600000007,0.30690169766666653,False,7.514957307557383,7.065829740393671,20.13640522800935,79.26419167050454,78.82308377085293,90.00969837661897,1029.8609750499513,
0.9866000000000001,2dm-839,2dm-4305,mp-31053,bottom-up,TeAu2,Au2 Te1,AB2,Au-Te,2,mp-31053_sub_round2highcri2-relax,4,P2_1,Au|Te,4,P2_1,2,monoclinic,spglib,P 2yb,0.9866000000000001,-2.0488,-3.0354,True,False,-19.56292339,-3.260487231666667,-10.97124151,-1.8285402516666667,-3.260487231666667,-1.8285402516666667,0.0,0.0,0.15172219833333322,0.011251478333333065,False,5.79678551,5.797606265559972,22.553749137406754,103.18008326239868,90.0,90.0,738.0082721101734,
0.0,2dm-840,2dm-4023,mp-570325,bottom-up,CuTe,Cu1 Te1,AB,Cu-Te,2,mp-570325_sub_round2highcri2-static,2,P-1,Cu|Te,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-28.68832694,-3.5860408675,-13.1811799,-1.6476474875,-3.5860408675,-1.6476474875,-1.9e-06,-1.9e-06,,0.09745872000000011,False,3.931023270659562,6.531507319992377,25.443790412301446,86.51894205916717,76.94064109026388,72.70311894070531,607.5920820112273,
0.0,2dm-841,2dm-3563,mp-20738,bottom-up,Ge2Os,Ge2 Os1,AB2,Ge-Os,2,mp-20738_sub_round2highcri2-static,123,P4/mmm,Ge|Os,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-19.36555398,-6.4551846600000005,-12.27667333,-4.0922244433333335,-6.4551846600000005,-4.0922244433333335,-8e-07,-8e-07,0.32493631666666634,0.4521672616666663,False,3.018678,3.018678,22.803662,90.0,90.0,90.0,207.79647425376467,
0.8218999999999999,2dm-842,2dm-4627,mp-720,bottom-up,BI,B1 I1,AB,B-I,2,mp-720_sub_round2highcri2-static,57,Pbcm,B|I,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.8218999999999999,-1.4055,-2.2274,True,False,-20.30057799,-2.53757224875,-19.09825017,-2.38728127125,-2.53757224875,-2.38728127125,-0.0,-0.0,0.1149602449999998,1.6038268790277783,False,5.724668,5.671587,23.094001,90.0,90.0,90.0,749.8149299997834,
2.9566,2dm-843,2dm-3762,mp-22858,bottom-up,GaF,F1 Ga1,AB,F-Ga,2,mp-22858_sub_round2highcri2-relax,129,P4/nmm,F|Ga,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.9566,-1.2572,-4.2138,False,False,-15.98444876,-3.99611219,-9.57007608,-2.39251902,-3.99611219,-2.39251902,0.0,0.0,0.0438706175000001,0.19767340499999975,False,3.48138688,3.50388343,23.633843,90.0,90.0,90.0,288.2944512977226,
0.0,2dm-844,2dm-4412,mp-504594,bottom-up,TiI,I1 Ti1,AB,I-Ti,2,mp-504594_sub_round2highcri2-relax,164,P-3m1,I|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-20.30773059,-5.0769326475,-15.68057946,-3.920144865,-5.0769326475,-3.920144865,-0.0083868,-0.0083868,0.058412944999999716,0.16526839694444462,False,3.56197121,3.5619713511875934,26.166721,90.0,90.0,119.99998930901648,287.51519996577633,
1.1160999999999994,2dm-845,2dm-3676,mp-23315,bottom-up,ClO3,Cl1 O3,AB3,Cl-O,2,mp-23315_sub_round2highcri2-static,2,P-1,Cl|O,2,P-1,-1,triclinic,spglib,-P 1,1.1160999999999994,-4.4175,-5.5336,False,False,-63.44688708,-3.9654304425,-53.64421006,-3.35276312875,-3.9654304425,-3.35276312875,0.0,0.0,0.020206116874999847,0.024866041250000137,False,6.758821226320607,5.698875752398275,22.707778863929008,99.15995047144061,112.81087528852761,101.01134820066302,764.6549275213013,
2.0897999999999994,2dm-846,2dm-3775,mp-557835,bottom-up,GaBr,Br1 Ga1,AB,Br-Ga,2,mp-557835_sub_round2highcri2-relax,99,P4mm,Br|Ga,99,P4mm,4mm,tetragonal,spglib,P 4 -2,2.0897999999999994,-3.5693,-5.6591,False,False,,,-2.11379488,-1.05689744,,-1.05689744,0.0,0.0,0.558075895,,False,4.22526334,4.22526334,22.485034,90.0,90.0,90.0,401.42194582035364,
2.964,2dm-847,2dm-3868,mp-568301,bottom-up,AsCl3,As1 Cl3,AB3,As-Cl,2,mp-568301_sub_round2highcri2-relax,12,C2/m,As|Cl,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.964,-2.3664,-5.3304,False,False,-25.31822837,-3.16477854625,-22.83417151,-2.85427143875,-3.16477854625,-2.85427143875,0.0,0.0,0.07033656124999998,0.09998619749999982,False,6.321822806705586,6.3218223216955245,23.53903762684325,93.68582706666719,93.68582680774125,120.06368775299919,807.4177316258758,
0.0,2dm-848,2dm-4320,mp-31007,bottom-up,Tb5F8,F8 Tb5,A5B8,F-Tb,2,mp-31007_sub_round2highcri2-relax,10,P2/m,F|Tb,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-77.48404034,-5.960310795384616,-61.35278986,-4.719445373846154,-5.960310795384616,-4.719445373846154,1.8924833,1.8924833,0.28119464384615256,0.3789293078632472,False,3.4894721,11.202515611859802,26.18704969627745,95.73402811483244,90.0,90.0,1018.5523931349672,
2.4821999999999997,2dm-849,,mp-558134,bottom-up,InBr,Br1 In1,AB,Br-In,2,mp-558134_sub_round2highcri2-relax,129,P4/nmm,Br|In,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.4821999999999997,-0.6724,-3.1546,False,False,-22.66702157,-2.83337769625,-6.23863051,-1.5596576275,-2.83337769625,-1.5596576275,-0.0,-0.0,0.09279943125000001,0.03238793374999993,False,6.4825195,6.4787394,23.140016,90.0,90.0,90.0,971.8472230124215,
0.0,2dm-850,2dm-4861,mp-567809,bottom-up,AuF,Au1 F1,AB,Au-F,2,mp-567809_sub_round2highcri2-relax,129,P4/nmm,Au|F,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,False,-10.78922741,-2.6973068525,-5.27404392,-1.31851098,-2.6973068525,-1.31851098,0.0,0.0,0.34836981499999986,0.5437551725,False,3.87155761,3.87155761,23.624099,90.0,90.0,90.0,354.10063543688995,
0.8611,2dm-851,2dm-3571,mp-19932,bottom-up,Al4S3,Al4 S3,A3B4,Al-S,2,mp-19932_sub_round2highcri2-relax,31,Pmn2_1,Al|S,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.8611,-1.899,-2.7601,False,False,-61.33546197,-4.381104426428571,-58.01187314,-4.143705224285714,-4.381104426428571,-4.143705224285714,-0.0,-0.0,0.12366425071428555,0.2868700045238102,False,3.55133531,11.05300984,30.194773,90.0,90.0,90.0,1185.2337374834478,
0.0,2dm-852,2dm-4412,mp-504594,bottom-up,HfF,F1 Hf1,AB,F-Hf,2,mp-504594_sub_round2highcri2-relax,164,P-3m1,F|Hf,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-32.67067217,-8.1676680425,-27.72361446,-6.930903615,-8.1676680425,-6.930903615,-4e-06,-4e-06,0.05809207999999977,0.11364979895833294,False,3.21285097,3.2128516355576706,26.166721,90.0,90.0,119.99999304441361,233.91669432188473,
3.3375999999999997,2dm-853,2dm-4881,mp-610430,bottom-up,SbCl3,Cl3 Sb1,AB3,Cl-Sb,2,mp-610430_sub_round2highcri2-relax,14,P2_1/c,Cl|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.3375999999999997,-2.0752,-5.4128,False,False,-52.2597927,-3.26623704375,-46.0321272,-2.87700795,-3.26623704375,-2.87700795,0.0,0.0,0.08131890875000014,0.01900700062500027,False,8.168205173588394,9.20000728,24.54739375442742,90.0,107.95676526678801,90.0,1754.8211800695399,
2.5915999999999997,2dm-854,2dm-3868,mp-568301,bottom-up,PCl3,Cl3 P1,AB3,Cl-P,2,mp-568301_sub_round2highcri2-static,12,C2/m,Cl|P,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.5915999999999997,-2.1894,-4.781,False,False,-25.15918996,-3.144898745,-23.2410396,-2.90512995,-3.144898745,-2.90512995,-0.0,-0.0,0.07047125749999994,0.2912545150000003,False,6.113216426417358,6.1132167422170625,23.541114000059302,93.84831143714533,93.84831042000562,119.97630864701361,755.1887219007783,
0.0,2dm-855,2dm-3380,mp-12693,bottom-up,Be2Ir,Be2 Ir1,AB2,Be-Ir,2,mp-12693_sub_round2highcri2-static,123,P4/mmm,Be|Ir,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-16.5400581,-5.5133526999999996,-13.28658069,-4.42886023,-5.5133526999999996,-4.42886023,3.3e-06,3.3e-06,0.5043880700000001,0.34513777,False,2.828171,2.828171,20.042799,90.0,90.0,90.0,160.3133540978531,
0.2584000000000002,2dm-856,2dm-4652,mp-570506,bottom-up,TiBr2,Br2 Ti1,AB2,Br-Ti,2,mp-570506_sub_round2highcri2-relax,11,P2_1/m,Br|Ti,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.2584000000000002,-1.9361,-2.1945,False,False,-29.2376819,-4.872946983333333,-24.25167704,-4.041946173333334,-4.872946983333333,-4.041946173333334,-0.0,-0.0,,0,False,3.43102046,6.177983145816907,24.411866057179193,88.8534744095596,90.0,90.0,517.3495173307501,
0.1462000000000001,2dm-857,2dm-5781,mp-556516,bottom-up,Al2Se,Al2 Se1,AB2,Al-Se,2,mp-556516_sub_round2highcri2-static,143,P3,Al|Se,143,P3,3,trigonal,spglib,P 3,0.1462000000000001,-1.9041,-2.0503,True,False,-94.74277538,-3.5089916807407406,-84.6165896,-3.133947762962963,-3.5089916807407406,-3.133947762962963,-0.0,-0.0,0.3581176137037039,0.6205715425925926,False,10.814724,10.814724243424795,23.381968,90.0,90.0,119.99999925542001,2368.3320233350223,
2.0881999999999996,2dm-6388,2dm-3013,mp-1057015,bottom-up,SiSe,Se1 Si1,AB,Se-Si,2,mp-1057015_sub_round2highcri2-relax,156,P3m1,Se|Si,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.0881999999999996,-2.0571,-4.1453,False,False,-8.81039683,-4.405198415,-8.33138173,-4.165690865,-4.405198415,-4.165690865,0.0,0.0,,0.39165129249999975,False,3.53560382,3.5354500619246325,21.529288174869826,89.99952913919662,90.0,120.00142930398096,233.05710593035113,
1.4085999999999999,2dm-859,,mp-571279,bottom-up,HfF2,F2 Hf1,AB2,F-Hf,2,mp-571279_sub_round2highcri2-relax,11,P2_1/m,F|Hf,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.4085999999999999,-2.1145,-3.5231,False,False,-43.84061629,-7.306769381666666,-37.17321588,-6.19553598,-7.306769381666666,-6.19553598,-0.0,-0.0,0.12545152500000079,0.41689927527777915,False,2.97972447,6.18651581324316,25.045813964496123,125.33185437151413,90.0,90.0,376.660178771289,
0.0,2dm-860,2dm-5824,mp-7541,bottom-up,GeAs3,As3 Ge1,AB3,As-Ge,2,mp-7541_sub_round2highcri2-relax,164,P-3m1,As|Ge,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-35.39027725,-4.42378465625,-28.5176705,-3.5647088125,-4.42378465625,-3.5647088125,0.6127566,0.6127566,0.33814468500000006,0.2600650184375013,False,7.45071713,7.450717580826853,21.680164,90.0,90.0,120.0000024826198,1042.2918964378885,
1.9176000000000002,2dm-861,2dm-5155,mp-542812,bottom-up,AlS,Al1 S1,AB,Al-S,2,mp-542812_sub_round2highcri2-relax,2,P-1,Al|S,2,P-1,-1,triclinic,spglib,-P 1,1.9176000000000002,-0.9709,-2.8885,False,False,-57.44880791,-4.787400659166667,-54.77551895,-4.564626579166666,-4.787400659166667,-4.564626579166666,-0.0,-0.0,0.06292976416666729,0.0338856469444444,False,3.5987615253104965,10.918254241105283,25.606320080373965,80.5767958711892,83.08439454479397,80.65266193913227,974.8133008526398,
3.0793,2dm-862,2dm-3521,mp-2632,bottom-up,AlBr3,Al1 Br3,AB3,Al-Br,2,mp-2632_sub_round2highcri2-relax,26,Pmc2_1,Al|Br,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,3.0793,-1.9043,-4.9836,True,False,-25.69949332,-3.212436665,-22.61511127,-2.82688890875,-3.212436665,-2.82688890875,0.0,0.0,0.08980916187499988,0.0681709018750003,False,7.09031131,6.56221514,22.61305,90.0,90.0,90.0,1052.143342237319,
0.0,2dm-863,,mp-684898,bottom-up,Ag18Se11,Ag18 Se11,A11B18,Ag-Se,2,mp-684898_sub_round2highcri2-relax,1,P1,Ag|Se,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-89.43566372,-3.083988404137931,-48.25363984,-1.6639186151724137,-3.083988404137931,-1.6639186151724137,4.5e-06,4.5e-06,,0.06182699268319025,False,4.699902767161574,4.045428037098106,52.47079930900789,94.98374631840436,95.00014898556348,64.98012313093152,899.1933364633913,
0.0,2dm-864,2dm-3665,mp-1892,bottom-up,Ca2Sb,Ca2 Sb1,AB2,Ca-Sb,2,mp-1892_sub_round2highcri2-relax,164,P-3m1,Ca|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.34056768,-3.11352256,-5.48363528,-1.8278784266666666,-3.11352256,-1.8278784266666666,0.3196591,0.3196591,0.46454944666666664,0.48198490500000046,False,4.59794526,4.59794609106377,23.013137,90.0,90.0,119.99999402094613,421.34141782995096,
0.0,2dm-865,2dm-4601,mp-30500,bottom-up,HfHg,Hf1 Hg1,AB,Hf-Hg,2,mp-30500_sub_round2highcri2-relax,129,P4/nmm,Hf|Hg,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-19.9251608,-4.9812902,-13.06977124,-3.26744281,-4.9812902,-3.26744281,0.0002675,0.0002675,0.27354487250000004,0.23836005499999935,False,3.17317304,3.17317304,26.632396,90.0,90.0,90.0,268.1623181747088,
1.7667000000000002,2dm-866,2dm-4755,mp-909,bottom-up,Sb2S3,S3 Sb2,A2B3,S-Sb,2,mp-909_sub_round2highcri2-relax,7,Pc,S|Sb,7,Pc,m,monoclinic,spglib,P -2yc,1.7667000000000002,-1.8769,-3.6436,False,False,-43.25089815,-4.325089815,-40.34067826,-4.034067825999999,-4.325089815,-4.034067825999999,0.0,0.0,0.1431042755000007,0.056291989000000875,False,4.328983246517164,12.440431739240529,23.079365,90.0,90.0,89.95502758692157,1242.9254465176373,
0.0,2dm-6389,2dm-4272,mvc-12841,bottom-up,RhO2,O2 Rh1,AB2,O-Rh,2,mvc-12841_sub_round2highcri2-relax,164,P-3m1,O|Rh,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-19.04924207,-6.349747356666666,-15.64185952,-5.2139531733333335,-6.349747356666666,-5.2139531733333335,0.4728625,0.4728625,,0.16027773833333292,False,3.09448485,3.094484612178316,21.887078,90.0,90.0,120.00000243539124,181.5077172709043,
1.9297,2dm-868,2dm-3099,mp-10009,bottom-up,AlSe,Al1 Se1,AB,Al-Se,2,mp-10009_sub_round2highcri2-relax,187,P-6m2,Al|Se,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.9297,-1.1618,-3.0915,False,False,-17.33790017,-4.3344750425,-15.99938639,-3.9998465975,-4.3344750425,-3.9998465975,-0.0,-0.0,0.058217308750000196,0,False,3.778631,3.7786303710901654,25.019273,90.0,90.0,119.99999675131929,309.36717107103703,
1.9985,2dm-869,2dm-3753,mp-23293,bottom-up,TbI3,I3 Tb1,AB3,I-Tb,2,mp-23293_sub_round2highcri2-relax,59,Pmmn,I|Tb,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.9985,-1.1376,-3.1361,False,False,-29.37384735,-3.67173091875,-23.78774661,-2.97346832625,-3.67173091875,-2.97346832625,-0.0,-0.0,0.09498449250000007,0.0071665987500000305,False,4.15924152,9.99094046,23.980671,90.0,90.0,90.0,996.5104137809883,
0.0,2dm-870,2dm-3544,mp-27507,bottom-up,YBr,Br1 Y1,AB,Br-Y,2,mp-27507_sub_round2highcri2-relax,164,P-3m1,Br|Y,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-21.2111037,-5.302775925,-17.29171629,-4.3229290725,-5.302775925,-4.3229290725,1.5193915,1.5193915,0.040251182499999594,0.024139490000000485,False,3.80025988,3.8002599853194043,25.800091,90.0,90.0,120.0000077878348,322.68474979806297,
0.0,2dm-871,2dm-3508,mp-28753,bottom-up,NdBr2,Br2 Nd1,AB2,Br-Nd,2,mp-28753_sub_round2highcri2-relax,123,P4/mmm,Br|Nd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.14338874,-4.3811295800000005,-11.14973801,-3.716579336666667,-4.3811295800000005,-3.716579336666667,-1e-07,-1e-07,0.09015885333333351,0,False,3.63360929,3.63360929,23.775734,90.0,90.0,90.0,313.9137852181898,
1.8924999999999998,2dm-872,2dm-3780,mp-27975,bottom-up,NdI3,I3 Nd1,AB3,I-Nd,2,mp-27975_sub_round2highcri2-relax,59,Pmmn,I|Nd,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.8924999999999998,-1.4094,-3.3019,False,False,-30.1235506,-3.765443825,-25.31298614,-3.1641232675,-3.765443825,-3.1641232675,-0.0,-0.0,0.09719220875000012,0,False,4.30118486,10.00986215,24.388929,90.0,90.0,90.0,1050.0474739426886,
0.45619999999999994,2dm-873,,mp-569578,bottom-up,VBr5,Br5 V1,AB5,Br-V,2,mp-569578_sub_round2highcri2-relax,2,P-1,Br|V,2,P-1,-1,triclinic,spglib,-P 1,0.45619999999999994,-3.4238,-3.88,False,False,-42.09327512,-3.5077729266666666,-34.56332639,-2.8802771991666667,-3.5077729266666666,-2.8802771991666667,2.1e-05,2.1e-05,0.07885802583333357,0,False,6.383694398907141,6.824930181682452,31.449597393531352,102.67395150305668,66.69266880294643,61.57998813026164,955.3890518795864,
0.0,2dm-874,2dm-5064,mp-570356,bottom-up,Sr5Rh,Rh1 Sr5,AB5,Rh-Sr,2,mp-570356_sub_round2highcri2-relax,26,Pmc2_1,Rh|Sr,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-30.53657124,-2.54471427,-11.81768945,-0.9848074541666666,-2.54471427,-0.9848074541666666,1.18e-05,1.18e-05,,0.15520167166666665,False,7.20966702,8.04595184,25.78836,90.0,90.0,90.0,1495.947527038794,
7.0773,2dm-875,2dm-3699,mp-27976,bottom-up,SmF3,F3 Sm1,AB3,F-Sm,2,mp-27976_sub_round2highcri2-static,59,Pmmn,F|Sm,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,7.0773,-0.7729,-7.8502,True,False,-52.75666396,-6.594582995,-44.545787,-5.568223375,-6.594582995,-5.568223375,-0.0,-0.0,0.2031701650000004,0.11831469250000026,False,3.537938,7.090181,24.348355,90.0,90.0,90.0,610.7692519568501,
2.6635,2dm-876,2dm-3694,mp-2125,bottom-up,SeO2,O2 Se1,AB2,O-Se,2,mp-2125_sub_round2highcri2-relax,14,P2_1/c,O|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.6635,-2.248,-4.9115,False,False,-61.01824493,-5.084853744166667,-55.25800826,-4.604834021666666,-5.084853744166667,-4.604834021666666,0.0,0.0,,0.06767008624999882,False,5.44574054,5.446288851859589,24.12575156254772,90.84985744061989,90.0,90.0,715.4687858140138,
2.7231,2dm-877,2dm-3868,mp-568301,bottom-up,SbF3,F3 Sb1,AB3,F-Sb,2,mp-568301_sub_round2highcri2-relax,12,C2/m,F|Sb,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.7231,-2.8836,-5.6067,True,False,-36.97253335,-4.62156666875,-30.33531328,-3.79191416,-4.62156666875,-3.79191416,-0.0,-0.0,0.07992737500000002,0.18312271375000044,False,5.234304225806669,5.234303483651031,23.53187285364015,99.36706051050878,99.36705924916272,93.45458665264421,625.1489330581568,
1.25,2dm-878,2dm-5235,mvc-14464,bottom-up,CCl3,C1 Cl3,AB3,C-Cl,2,mvc-14464_sub_round2highcri2-relax,1,P1,C|Cl,1,P1,1,triclinic,spglib,P 1,1.25,-2.7115,-3.9615,False,False,-27.95618342,-3.4945229275,-25.40072838,-3.1750910475,-3.4945229275,-3.1750910475,-0.0023893,-0.0023893,0.07205118374999975,0.3352777405078129,False,5.441113178771064,8.086795615909914,24.056253336791368,88.94596517797157,79.30471157814667,83.85626799132092,1034.140025290883,
0.0,2dm-879,2dm-5830,mp-569581,bottom-up,NiAs2,As2 Ni1,AB2,As-Ni,2,mp-569581_sub_round2highcri2-relax,147,P-3,As|Ni,147,P-3,-3,trigonal,spglib,-P 3,0.0,,,False,True,-45.21711634,-5.024124037777778,-33.41579984,-3.712866648888889,-5.024124037777778,-3.712866648888889,-0.0,-0.0,0.20365329222222206,0.2600753588888889,False,6.470636310000589,6.470636917083203,22.860006,90.0,90.0,120.00000175073642,828.8977976669788,
5.7381,2dm-880,2dm-4009,mp-570922,bottom-up,BaF2,Ba1 F2,AB2,Ba-F,2,mp-570922_sub_round2highcri2-relax,115,P-4m2,Ba|F,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,5.7381,-1.0809,-6.819,False,False,-16.16222807,-5.387409356666667,-13.00653124,-4.335510413333333,-5.387409356666667,-4.335510413333333,-0.0,-0.0,0.31911451333333307,0.3825429833333329,False,4.51010511,4.51010511,22.656191,90.0,90.0,90.0,460.85067096737686,
0.0,2dm-881,,mp-20050,bottom-up,TlAs3,As3 Tl1,AB3,As-Tl,2,mp-20050_sub_round2highcri2-relax,164,P-3m1,As|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-30.76405468,-3.845506835,-24.21214285,-3.02651785625,-3.845506835,-3.02651785625,-0.0,-0.0,0.3543316550000002,0.23984802000000016,False,8.10667434,8.10667424590855,21.198253,90.0,90.0,120.00000038394538,1206.4689520949792,
0.0,2dm-882,2dm-4626,mp-850083,bottom-up,Ru4Se5,Ru4 Se5,A4B5,Ru-Se,2,mp-850083_sub_round2highcri2-relax,85,P4/n,Ru|Se,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,0.0,,,False,True,-112.83317077,-6.268509487222222,-90.91883114,-5.051046174444444,-6.268509487222222,-5.051046174444444,-6e-07,-6e-07,,0.1455676845833338,False,8.609635794566522,8.61127126799726,22.535200299076376,91.18720053588954,90.6579920622119,90.00340064133137,1670.2888341610953,
0.0,2dm-883,2dm-5639,mp-583234,bottom-up,As4Br,As4 Br1,AB4,As-Br,2,mp-583234_sub_round2highcri2-relax,10,P2/m,As|Br,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-82.69456297,-4.134728148500001,-77.92499843,-3.8962499215,-4.134728148500001,-3.8962499215,2.8e-06,2.8e-06,0.07683506200000023,0.04169244783333337,False,3.74169512,11.307613969780723,33.74497248418575,93.85721476053291,90.0,90.0,1424.5036479324144,
0.8599000000000001,2dm-884,2dm-3571,mp-19932,bottom-up,Al4Te3,Al4 Te3,A3B4,Al-Te,2,mp-19932_sub_round2highcri2-relax,31,Pmn2_1,Al|Te,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.8599000000000001,-1.2656,-2.1255,False,False,-49.94333568,-3.56738112,-43.80324057,-3.1288028978571427,-3.56738112,-3.1288028978571427,-0.0,-0.0,0.14887078107142893,0.24231263214285725,False,4.09665541,11.80081752,30.194773,90.0,90.0,90.0,1459.7325711829649,
0.0,2dm-885,2dm-4511,mp-29652,bottom-up,VTe3,Te3 V1,AB3,Te-V,2,mp-29652_sub_round2highcri2-relax,11,P2_1/m,Te|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-77.13439702,-4.82089981375,-62.21501556,-3.8884384725,-4.82089981375,-3.8884384725,1.64e-05,1.64e-05,0.08684995937500029,0.04859138875000024,False,3.57083466,13.224976569239573,27.009186196545045,94.15209130212979,90.0,90.0,1272.1396528278729,
2.917,2dm-886,2dm-3439,mp-28448,bottom-up,DyBr3,Br3 Dy1,AB3,Br-Dy,2,mp-28448_sub_round2highcri2-relax,59,Pmmn,Br|Dy,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.917,-1.7104,-4.6274,False,False,-33.88580764,-4.235725955,-28.60999471,-3.57624933875,-4.235725955,-3.57624933875,-0.0,-0.0,0.08467239000000015,0,False,3.90640155,9.08963357,23.944354,90.0,90.0,90.0,850.2103432639492,
0.06489999999999996,2dm-887,2dm-3403,mp-1443,bottom-up,C3Br8,Br8 C3,A3B8,Br-C,2,mp-1443_sub_round2highcri2-relax,1,P1,Br|C,1,P1,1,triclinic,spglib,P 1,0.06489999999999996,-1.4387,-1.5036,False,False,-66.16087353,-3.007312433181818,-61.5022824,-2.795558290909091,-3.007312433181818,-2.795558290909091,4.0062129,4.0062129,-0.08223621090909061,0.6931224929545454,False,5.92740564473613,5.949969867626829,34.22593172113443,95.08156919571111,90.48257636869184,87.25177513417265,1200.9385302395056,
0.0,2dm-888,2dm-4762,mp-715617,bottom-up,Nb6O13,Nb6 O13,A6B13,Nb-O,2,mp-715617_sub_round2highcri2-relax,51,Pmma,Nb|O,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-341.18482614,-8.97854805631579,-306.78215222,-8.073214532105263,-8.97854805631579,-8.073214532105263,2.07e-05,2.07e-05,,0.0830561910526324,False,3.87431832,12.870277353203317,28.18081600425773,90.00028235328439,90.0,90.0,1405.1955654169783,
0.0,2dm-889,2dm-3868,mp-568301,bottom-up,NF3,F3 N1,AB3,F-N,2,mp-568301_sub_round2highcri2-relax,12,C2/m,F|N,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-28.15336388,-3.519170485,-21.60472759,-2.70059094875,-3.519170485,-2.70059094875,-0.1466474,-0.1466474,,0,False,6.002077493206162,6.002076240513552,24.51065290781246,80.51773057490703,80.5177295687383,139.03824648521137,510.6753984526176,
0.0,2dm-890,2dm-4396,mp-573810,bottom-up,U2Se5,Se5 U2,A2B5,Se-U,2,mp-573810_sub_round2highcri2-relax,10,P2/m,Se|U,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-94.13234472,-6.723738908571429,-85.06069055,-6.075763610714286,-6.723738908571429,-6.075763610714286,8.9408556,8.9408556,0.03472012357142873,0.0076622771428560554,False,3.982260133148711,5.669484024562474,33.934845135287944,94.88650577107549,90.01958261318735,90.00756903859373,763.3744744369748,
0.9650000000000001,2dm-891,2dm-4755,mp-909,bottom-up,Te3N2,N2 Te3,A2B3,N-Te,2,mp-909_sub_round2highcri2-relax,7,Pc,N|Te,7,Pc,m,monoclinic,spglib,P -2yc,0.9650000000000001,-1.1142,-2.0792,False,False,-44.7458981,-4.4745898099999994,-41.10433424,-4.110433424,-4.4745898099999994,-4.110433424,-0.0,-0.0,0.11612714299999993,0.5918481430480007,False,4.5299891291482535,10.479713520571895,23.079365,90.0,90.0,89.88406913133319,1095.6441823746195,
0.05349999999999966,2dm-892,2dm-3583,mp-2809,bottom-up,Se3N2,N2 Se3,A2B3,N-Se,2,mp-2809_sub_round2highcri2-relax,11,P2_1/m,N|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.05349999999999966,-2.3267,-2.3802,False,False,-44.6904389,-4.46904389,-42.24434634,-4.224434634,-4.46904389,-4.224434634,-0.0,-0.0,-0.005567674999999106,0.8056446318917505,False,3.56927329,9.243087813188685,24.95945659549724,91.10813901356599,90.0,90.0,823.2860855518985,
0.5878000000000001,2dm-893,,mvc-15221,bottom-up,Bi2Te5,Bi2 Te5,A2B5,Bi-Te,2,mvc-15221_sub_round2highcri2-relax,14,P2_1/c,Bi|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.5878000000000001,-0.0146,-0.6024,False,False,-94.20770027,-3.3645607239285718,-71.60977679,-2.5574920282142855,-3.3645607239285718,-2.5574920282142855,0.0,0.0,0.04727158857142877,0.15868787892857128,False,8.99823612,7.834603058675106,32.02042835831225,97.66079401943723,90.0,90.0,2237.2158553961176,
0.0,2dm-894,,mvc-15221,bottom-up,Te5P2,P2 Te5,A2B5,P-Te,2,mvc-15221_sub_round2highcri2-relax,14,P2_1/c,P|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-99.51527257,-3.5541168775,-91.45459346,-3.2662354807142857,-3.5541168775,-3.2662354807142857,-1.6e-06,-1.6e-06,0.09604441357142823,0.23480291018707478,False,7.56046671,8.404968197280013,32.14376121795535,98.2709641702061,90.0,90.0,2021.3454483190496,
0.0,2dm-895,2dm-5814,mp-29555,bottom-up,CrI2,Cr1 I2,AB2,Cr-I,2,mp-29555_sub_round2highcri2-relax,127,P4/mbm,Cr|I,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-159.08016517,-4.418893476944444,-119.37163627,-3.3158787852777776,-4.418893476944444,-3.3158787852777776,44.0056842,44.0056842,,0.10913363305555634,False,12.76626041,12.76955563,28.91679,90.0,90.0,90.0,4713.99985197818,
0.15280000000000005,2dm-896,2dm-4500,mp-542495,bottom-up,NbS2,Nb1 S2,AB2,Nb-S,2,mp-542495_sub_round2highcri2-relax,2,P-1,Nb|S,2,P-1,-1,triclinic,spglib,-P 1,0.15280000000000005,-2.7872,-2.94,False,False,-277.21618449,-7.108107294615384,-251.82847173,-6.457140300769231,-7.108107294615384,-6.457140300769231,0.9991038,0.9991038,0.09377106230769172,0.027755377051283503,False,12.257838698648808,12.259329207958437,23.733082278227595,75.41915592482279,86.08016481902932,60.00166638861346,2982.1584356665685,
1.4287999999999998,2dm-897,2dm-5766,mp-23170,bottom-up,BrO2,Br1 O2,AB2,Br-O,2,mp-23170_sub_round2highcri2-relax,14,P2_1/c,Br|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.4287999999999998,-2.7839,-4.2127,True,False,-86.10460287,-3.5876917862499997,-73.65106507,-3.068794377916667,-3.5876917862499997,-3.068794377916667,-0.0,-0.0,0.05968900583333303,0,False,6.69614029,8.207275614293831,24.529910015800926,94.53715078063968,90.0,90.0,1343.8673733590424,
0.0,2dm-898,,mvc-15221,bottom-up,Te5N2,N2 Te5,A2B5,N-Te,2,mvc-15221_sub_round2highcri2-relax,14,P2_1/c,N|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-110.33255787,-3.940448495357143,-101.51898893,-3.6256781760714287,-3.940448495357143,-3.6256781760714287,-1.2e-06,-1.2e-06,0.06369181785714284,0.5762686511057149,False,7.49839508,7.06506913789778,32.09762784597978,101.97516221288136,90.0,90.0,1663.420468994864,
0.9988,2dm-899,2dm-5781,mp-556516,bottom-up,In2Te,In2 Te1,AB2,In-Te,2,mp-556516_sub_round2highcri2-relax,143,P3,In|Te,143,P3,3,trigonal,spglib,P 3,0.9988,-0.9587,-1.9575,False,False,-79.98334396,-2.9623460725925925,-34.81179616,-1.2893257837037038,-2.9623460725925925,-1.2893257837037038,0.0,0.0,,0.12599045962963018,False,12.93972139,12.939722183284422,23.381968,90.0,90.0,120.0000004307226,3390.482984763528,
0.9965000000000002,2dm-900,2dm-5781,mp-556516,bottom-up,Ga2Te,Ga2 Te1,AB2,Ga-Te,2,mp-556516_sub_round2highcri2-relax,143,P3,Ga|Te,143,P3,3,trigonal,spglib,P 3,0.9965000000000002,-1.5934,-2.5899,False,False,-82.51306284,-3.0560393644444446,-34.3560953,-1.2724479740740742,-3.0560393644444446,-1.2724479740740742,-0.0,-0.0,,0.2594170138888887,False,12.30711849,12.30711872845598,23.381968,90.0,90.0,120.00000196680034,3067.0754314062624,
0.8420000000000001,2dm-901,2dm-4097,mp-667,bottom-up,In2Se,In2 Se1,AB2,In-Se,2,mp-667_sub_round2highcri2-relax,143,P3,In|Se,143,P3,3,trigonal,spglib,P 3,0.8420000000000001,-1.3727,-2.2147,True,False,-86.39241313,-3.1997190048148147,-43.4304397,-1.6085348037037037,-3.1997190048148147,-1.6085348037037037,0.0,0.0,0.16124248888888904,0.1309530218518522,False,12.06993004,12.06992906151507,23.56451,90.0,90.0,120.0000001343218,2973.024684242868,
0.978,2dm-902,2dm-4097,mp-667,bottom-up,In2Te,In2 Te1,AB2,In-Te,2,mp-667_sub_round2highcri2-relax,143,P3,In|Te,143,P3,3,trigonal,spglib,P 3,0.978,-0.9699,-1.9479,False,False,-79.99806205,-2.962891187037037,-34.82196865,-1.2897025425925928,-2.962891187037037,-1.2897025425925928,0.0,0.0,,0.1254453451851858,False,12.92935293000002,12.929351791979144,23.56451,90.0,90.0,120.00000045484185,3411.478086036366,
1.0172,2dm-903,2dm-4097,mp-667,bottom-up,Ga2Te,Ga2 Te1,AB2,Ga-Te,2,mp-667_sub_round2highcri2-relax,143,P3,Ga|Te,143,P3,3,trigonal,spglib,P 3,1.0172,-1.5982,-2.6154,False,False,-82.54971337,-3.057396791481482,-34.36857885,-1.2729103277777778,-3.057396791481482,-1.2729103277777778,-0.0,-0.0,0.22260999148148142,0.2580595868518514,False,12.318017500000105,12.318017431690969,23.56451,90.0,90.0,120.00000279179442,3096.4970032903702,
0.9670000000000001,2dm-904,2dm-4097,mp-667,bottom-up,B2Se,B2 Se1,AB2,B-Se,2,mp-667_sub_round2highcri2-relax,143,P3,B|Se,143,P3,3,trigonal,spglib,P 3,0.9670000000000001,-2.3456,-3.3126,False,False,-141.79649571,-5.251722063333333,-138.33007542,-5.123336126666666,-5.251722063333333,-5.123336126666666,0.0,0.0,,0.3637954693576395,False,9.802095970000018,9.80209651680948,23.56451,90.0,90.0,120.000001916122,1960.7713906536887,
0.0,2dm-905,2dm-3474,mp-2798,bottom-up,PbN,N1 Pb1,AB,N-Pb,2,mp-2798_sub_round2highcri2-relax,12,C2/m,N|Pb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-60.05527997,-5.004606664166666,-46.49676289,-3.8747302408333333,-5.004606664166666,-3.8747302408333333,3.8e-05,3.8e-05,,0.8291595496433342,False,3.69063499,10.203403914712375,25.35733863798997,118.62555395152357,89.99999919923864,100.4194583401326,820.1828892297644,
0.9557,2dm-906,,mvc-15221,bottom-up,As2Se5,As2 Se5,A2B5,As-Se,2,mvc-15221_sub_round2highcri2-relax,14,P2_1/c,As|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.9557,-1.2888,-2.2445,False,False,-107.60468742,-3.843024550714286,-100.42575406,-3.5866340735714286,-3.843024550714286,-3.5866340735714286,-0.0,-0.0,0.04229458535714281,0.0668655046874993,False,9.11037258,6.644685436862513,32.13603617634877,99.3584319683454,90.0,90.0,1919.4808004118643,
0.2581000000000002,2dm-907,2dm-3697,mp-23174,bottom-up,MnI3,I3 Mn1,AB3,I-Mn,2,mp-23174_sub_round2highcri2-relax,164,P-3m1,I|Mn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.2581000000000002,-3.7856,-4.0437,True,False,-89.06835132,-3.711181305,-65.12626509,-2.7135943787500003,-3.711181305,-2.7135943787500003,24.0004408,24.0004408,0.13422981249999966,0.060152480000000175,False,12.99517306,12.995172707930227,26.856058,90.0,90.0,120.00000089620775,3927.688319232473,
0.01570000000000027,2dm-908,2dm-4500,mp-542495,bottom-up,VS2,S2 V1,AB2,S-V,2,mp-542495_sub_round2highcri2-relax,2,P-1,S|V,2,P-1,-1,triclinic,spglib,-P 1,0.01570000000000027,-2.9334,-2.9491,True,True,-258.50145327,-6.628242391538462,-227.3476452,-5.829426799999999,-6.628242391538462,-5.829426799999999,1.0148845,1.0148845,0.0889380458974367,0.02148785512820517,False,11.54658078753425,11.554370005982436,23.728980971506427,75.04569940866202,86.01971231107336,59.9687638986404,2641.1847466645822,
0.29900000000000015,2dm-909,2dm-4097,mp-667,bottom-up,Al2Se,Al2 Se1,AB2,Al-Se,2,mp-667_sub_round2highcri2-relax,143,P3,Al|Se,143,P3,3,trigonal,spglib,P 3,0.29900000000000015,-1.2247,-1.5237,True,False,-96.25651923,-3.5650562677777775,-85.78177106,-3.177102631851852,-3.5650562677777775,-3.177102631851852,-0.0,-0.0,0.3797659125925925,0.5645069555555557,False,10.411347680002589,10.411347686638091,23.56451,90.0,90.0,119.99999993680889,2212.0907774330326,
1.0503,2dm-910,2dm-4097,mp-667,bottom-up,Ga2Se,Ga2 Se1,AB2,Ga-Se,2,mp-667_sub_round2highcri2-relax,143,P3,Ga|Se,143,P3,3,trigonal,spglib,P 3,1.0503,-2.0082,-3.0585,False,False,-89.28768375,-3.30695125,-43.11559194,-1.5968737755555555,-3.30695125,-1.5968737755555555,-3e-06,-3e-06,0.1968041825925928,0.2734357666666667,False,11.462276250000002,11.462276537079466,23.56451,90.0,90.0,120.00000191261057,2681.209749150689,
4.0206,2dm-911,2dm-3709,mp-1880,bottom-up,PCl3,Cl3 P1,AB3,Cl-P,2,mp-1880_sub_round2highcri2-relax,31,Pmn2_1,Cl|P,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,4.0206,-2.0065,-6.0271,True,False,-27.29358328,-3.41169791,-24.60757993,-3.07594749125,-3.41169791,-3.07594749125,-0.0,-0.0,0.0807462525,0.02445535000000021,False,6.0495491,9.53538417,23.123083,90.0,90.0,90.0,1333.849833774215,
0.2751999999999999,2dm-912,2dm-5206,mp-29950,bottom-up,Ta3Br8,Br8 Ta3,A3B8,Br-Ta,2,mp-29950_sub_round2highcri2-relax,156,P3m1,Br|Ta,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.2751999999999999,-1.9076,-2.1828,False,False,-57.73515621,-5.248650564545454,-50.38219558,-4.580199598181818,-5.248650564545454,-4.580199598181818,0.9991962,0.9991962,0.0797017427272726,0.08767965653030352,False,7.07733181,7.077333068413015,23.495154,90.0,90.0,119.99999883890779,1019.1735041465816,
2.9553000000000003,2dm-913,2dm-4627,mp-720,bottom-up,InCl,Cl1 In1,AB,Cl-In,2,mp-720_sub_round2highcri2-relax,57,Pbcm,Cl|In,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,2.9553000000000003,-0.2293,-3.1846,True,False,-24.65823215,-3.08227901875,-14.5945631,-1.8243203875,-3.08227901875,-1.8243203875,-0.0,-0.0,0.08150409499999989,0.03154109390625015,False,6.03146632,6.19871977,23.094001,90.0,90.0,90.0,863.4239490793199,
0.0,2dm-914,2dm-3559,mp-21296,bottom-up,NiSn4,Ni1 Sn4,AB4,Ni-Sn,2,mp-21296_sub_round2highcri2-relax,125,P4/nbm,Ni|Sn,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-43.04566689,-4.304566689,-18.07183084,-1.807183084,-4.304566689,-1.807183084,1.42e-05,1.42e-05,,0.16279518900000056,False,6.38250457,6.38250457,23.084874,90.0,90.0,90.0,940.3938436875085,
0.0,2dm-915,2dm-5064,mp-570356,bottom-up,Be5Rh,Be5 Rh1,AB5,Be-Rh,2,mp-570356_sub_round2highcri2-relax,26,Pmc2_1,Be|Rh,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-49.75781662,-4.146484718333333,-37.96653945,-3.1638782874999998,-4.146484718333333,-3.1638782874999998,-4.1e-06,-4.1e-06,0.3417893666666667,0.4920331641666662,False,4.52686557,4.34704509,25.78836,90.0,90.0,90.0,507.4759521192504,
4.5393,2dm-916,2dm-5582,mp-571558,bottom-up,ZnCl2,Cl2 Zn1,AB2,Cl-Zn,2,mp-571558_sub_round2highcri2-relax,157,P31m,Cl|Zn,157,P31m,3m,trigonal,spglib,P 3 -2,4.5393,-1.3979,-5.9372,False,False,-24.56264499,-2.7291827766666668,-15.4616055,-1.7179561666666665,-2.7291827766666668,-1.7179561666666665,-0.0,-0.0,0.06575452444444463,0.06933089666666659,False,6.18736376,6.187364046987655,23.168642,90.0,90.0,119.99999846566729,768.1438115235945,
0.0,2dm-917,2dm-3380,mp-12693,bottom-up,Ca2Co,Ca2 Co1,AB2,Ca-Co,2,mp-12693_sub_round2highcri2-relax,123,P4/mmm,Ca|Co,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-9.75305919,-3.25101973,-4.60092934,-1.5336431133333335,-3.25101973,-1.5336431133333335,0.0405136,0.0405136,0.23352537666666673,0.46685775666666673,False,3.45488411,3.45488411,22.883476,90.0,90.0,90.0,273.1423003209439,
0.0,2dm-918,2dm-3525,mp-20662,bottom-up,PdPb4,Pb4 Pd1,AB4,Pb-Pd,2,mp-20662_sub_round2highcri2-relax,125,P4/nbm,Pb|Pd,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-40.4323948,-4.0432394799999996,-18.99730059,-1.899730059,-4.0432394799999996,-1.899730059,2.4e-06,2.4e-06,0.18161587500000032,0.0898087020000009,False,6.80281118,6.81822832,22.903963,90.0,90.0,90.0,1062.3572607106676,
0.0,2dm-6390,2dm-3309,mp-1080586,bottom-up,CoPb4,Co1 Pb4,AB4,Co-Pb,2,mp-1080586_sub_round2highcri2-relax,125,P4/nbm,Co|Pb,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-41.0145416,-4.10145416,-19.74392258,-1.974392258,-4.10145416,-1.974392258,0.0245624,0.0245624,,0.2925928999999998,False,6.55973565,6.55973565,22.924308,90.0,90.0,90.0,986.4359946152161,
0.2128,2dm-920,2dm-3786,mp-27678,bottom-up,La2Br3,Br3 La2,A2B3,Br-La,2,mp-27678_sub_round2highcri2-relax,12,C2/m,Br|La,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.2128,-0.5956,-0.8084,False,False,-45.45187609,-4.545187609,-38.90036108,-3.8900361080000003,-4.545187609,-3.8900361080000003,-5.4e-06,-5.4e-06,,0.05075542039999892,False,4.16657496,10.535347698662415,25.500322923166678,106.76278281662563,90.0,101.40498578415072,1048.699717901857,
0.0,2dm-921,,mp-985707,bottom-up,Ge3Rh,Ge3 Rh1,AB3,Ge-Rh,2,mp-985707_sub_round2highcri2-relax,127,P4/mbm,Ge|Rh,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,,-84.86957458,-5.30434841125,-46.24032267,-2.890020166875,-5.30434841125,-2.890020166875,1.13e-05,1.13e-05,,0.2753214649999993,False,5.78136855,5.78136855,25.635832,90.0,90.0,90.0,856.8577478936303,
1.3251000000000002,2dm-922,2dm-3571,mp-19932,bottom-up,Ga4S3,Ga4 S3,A3B4,Ga-S,2,mp-19932_sub_round2highcri2-relax,31,Pmn2_1,Ga|S,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.3251000000000002,-1.9157,-3.2408,False,False,-55.13986716,-3.93856194,-35.21441661,-2.515315472142857,-3.93856194,-2.515315472142857,-0.0,-0.0,0.12495093607142849,0.12285318714285776,False,3.61405718,10.83768548,30.194773,90.0,90.0,90.0,1182.6693224974595,
3.528,2dm-923,2dm-3613,mp-20078,bottom-up,Ge2O3,Ge2 O3,A2B3,Ge-O,2,mp-20078_sub_round2highcri2-relax,14,P2_1/c,Ge|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.528,-0.0178,-3.5458,False,False,-123.79686061,-6.1898430305,-99.36187517,-4.9680937585,-6.1898430305,-4.9680937585,0.0,0.0,0.027924278500000455,0.08376681900000182,False,4.97466484,6.820216137867404,25.58409340848421,103.75134465805621,90.0,90.0,843.1438972786227,
0.0,2dm-924,2dm-5639,mp-583234,bottom-up,As4F,As4 F1,AB4,As-F,2,mp-583234_sub_round2highcri2-relax,10,P2/m,As|F,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-91.42216747,-4.5711083735,-84.08368608,-4.204184304,-4.5711083735,-4.204184304,-9e-06,-9e-06,0.0817333790000001,0.10467647416666637,False,3.71477807,11.04121144949659,33.705107459273414,90.02614453239794,90.0,90.0,1382.4367521915574,
2.8162000000000003,2dm-925,2dm-5814,mp-29555,bottom-up,WCl2,Cl2 W1,AB2,Cl-W,2,mp-29555_sub_round2highcri2-relax,127,P4/mbm,Cl|W,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,2.8162000000000003,-1.707,-4.5232,False,False,-225.57472838,-6.265964677222223,-195.45325845,-5.429257179166666,-6.265964677222223,-5.429257179166666,0.0,0.0,,0,False,11.35801058,11.35945595,28.91679,90.0,90.0,90.0,3730.867982527152,
2.8606,2dm-926,2dm-3796,mp-866066,bottom-up,Al2Se3,Al2 Se3,A2B3,Al-Se,2,mp-866066_sub_round2highcri2-static,189,P-62m,Al|Se,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,2.8606,-1.8766,-4.7372,True,False,-20.77087075,-4.15417415,-18.81958225,-3.76391645,-4.15417415,-3.76391645,-0.0,-0.0,0.1536803919999996,0.280557108,False,6.704989,6.704989417926474,20.011829,90.0,90.0,120.00000287171781,779.1365335396797,
0.0,2dm-927,2dm-4891,mp-973147,bottom-up,Ba5Y,Ba5 Y1,AB5,Ba-Y,2,mp-973147_sub_round2highcri2-relax,1,P1,Ba|Y,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-13.90471465,-2.3174524416666666,-5.53809784,-0.9230163066666667,-2.3174524416666666,-0.9230163066666667,0.4274563,0.4274563,0.2742280899999999,0.3633310995833332,False,4.184417418106438,7.949724356465858,25.34417254585594,80.12252969402721,83.15551734403384,74.86619482145178,799.3139730926902,
0.0,2dm-928,2dm-4022,mp-604908,bottom-up,TeRh,Rh1 Te1,AB,Rh-Te,2,mp-604908_sub_round2highcri2-static,129,P4/nmm,Rh|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-22.02897583,-5.5072439575,-16.15119498,-4.037798745,-5.5072439575,-4.037798745,7.7e-06,7.7e-06,,0.08068093124999987,False,4.035094,4.035094,22.797818,90.0,90.0,90.0,371.19369853726994,
0.0,2dm-929,2dm-3606,mp-28306,bottom-up,ReI2,I2 Re1,AB2,I-Re,2,mp-28306_sub_round2highcri2-relax,164,P-3m1,I|Re,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-13.58654657,-4.5288488566666665,-10.86471335,-3.621571116666667,-4.5288488566666665,-3.621571116666667,1.0013265,1.0013265,0.10209523333333337,0.691216730185185,False,4.0536824,4.053682644848011,23.003991,90.0,90.0,119.99999800193858,327.3657908293414,
0.0,2dm-930,2dm-3796,mp-866066,bottom-up,Al2Te3,Al2 Te3,A2B3,Al-Te,2,mp-866066_sub_round2highcri2-relax,189,P-62m,Al|Te,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,0.0,,,False,False,-8.54877103,-1.709754206,-5.91768045,-1.18353609,-1.709754206,-1.18353609,2.0025817,2.0025817,2.1620717629999997,2.124575775,False,13.20152601,13.201525444142554,20.011829,90.0,90.0,119.99999903072032,3020.408417632122,
0.26049999999999995,2dm-6391,2dm-3859,mp-556225,bottom-up,Au2Se,Au2 Se1,AB2,Au-Se,2,mp-556225_sub_round2highcri2-static,51,Pmma,Au|Se,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.26049999999999995,-2.8062,-3.0667,False,False,-19.6636637,-3.2772772833333335,-11.38699191,-1.897831985,-3.2772772833333335,-1.897831985,-0.0,-0.0,,0.1357349883333332,False,4.706096,6.230603,23.070339,90.0,90.0,90.0,676.4642318909113,
0.0,2dm-932,2dm-5517,mp-7655,bottom-up,CaPb2,Ca1 Pb2,AB2,Ca-Pb,2,mp-7655_sub_round2highcri2-relax,164,P-3m1,Ca|Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.24754688,-3.0825156266666665,-3.3313573,-1.1104524333333334,-3.0825156266666665,-1.1104524333333334,-5.9e-06,-5.9e-06,0.42078797999999984,0.45521692166666705,False,3.5347682,3.5347681302061638,24.664279,90.0,90.0,119.9999914819374,266.88303229633647,
0.0,2dm-933,2dm-3380,mp-12693,bottom-up,Ba2Co,Ba2 Co1,AB2,Ba-Co,2,mp-12693_sub_round2highcri2-relax,123,P4/mmm,Ba|Co,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-9.1947057,-3.0649019,-4.77100902,-1.5903363400000001,-3.0649019,-1.5903363400000001,-0.2836215,-0.2836215,0.19273158333333318,0.5881586533333332,False,3.75334776,3.75334776,22.883476,90.0,90.0,90.0,322.37370060859223,
0.0,2dm-934,2dm-5339,mp-8094,bottom-up,Mg2Zn,Mg2 Zn1,AB2,Mg-Zn,2,mp-8094_sub_round2highcri2-relax,123,P4/mmm,Mg|Zn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-3.76405747,-1.2546858233333333,2.45670323,0.8189010766666667,-1.2546858233333333,0.8189010766666667,9e-07,9e-07,0.2940813133333333,0.3129391586000001,False,3.09001473,3.09001473,23.983674,90.0,90.0,90.0,229.00070099202517,
0.18310000000000004,2dm-935,2dm-5497,mp-27772,bottom-up,Ta3Cl8,Cl8 Ta3,A3B8,Cl-Ta,2,mp-27772_sub_round2highcri2-static,156,P3m1,Cl|Ta,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.18310000000000004,-2.0071,-2.1902,False,False,-63.3524596,-5.75931450909091,-56.09816379,-5.099833071818182,-5.75931450909091,-5.099833071818182,1.0123414,1.0123414,0.07421503727272682,0.11030926918181727,False,6.726557,6.7265574064438045,24.052163,90.0,90.0,119.99999308341816,942.4763910638029,
0.3954000000000002,2dm-936,2dm-5867,mp-28572,bottom-up,YCl2,Cl2 Y1,AB2,Cl-Y,2,mp-28572_sub_round2highcri2-static,187,P-6m2,Cl|Y,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.3954000000000002,-1.7869,-2.1823,False,False,-16.14238349,-5.380794496666667,-13.95614245,-4.652047483333333,-5.380794496666667,-4.652047483333333,1.004253,1.004253,0.07070088000000041,0.04857332055555563,False,3.711936,3.711935243767596,23.825805,90.0,90.0,120.00000673933293,284.30143778733907,
0.0,2dm-937,2dm-3606,mp-28306,bottom-up,TcCl2,Cl2 Tc1,AB2,Cl-Tc,2,mp-28306_sub_round2highcri2-static,164,P-3m1,Cl|Tc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-14.64208397,-4.880694656666667,-12.10983745,-4.036612483333333,-4.880694656666667,-4.036612483333333,1.0040574,1.0040574,0.07215362333333353,0.36736021999999924,False,3.427057,3.4270563843491106,23.003991,90.0,90.0,119.99999629006221,233.97874897410986,
4.664899999999999,2dm-938,2dm-5582,mp-571558,bottom-up,ZnF2,F2 Zn1,AB2,F-Zn,2,mp-571558_sub_round2highcri2-relax,157,P31m,F|Zn,157,P31m,3m,trigonal,spglib,P 3 -2,4.664899999999999,-3.2834,-7.9483,True,False,-35.23619325,-3.9151325833333335,-22.66113766,-2.5179041844444447,-3.9151325833333335,-2.5179041844444447,-0.0,-0.0,0.05356282444444416,0.07355075999999983,False,5.471014080000001,5.471013906788582,23.168642,90.0,90.0,120.00000110458483,600.5744565359843,
0.0,2dm-939,2dm-4022,mp-604908,bottom-up,TeIr,Ir1 Te1,AB,Ir-Te,2,mp-604908_sub_round2highcri2-relax,129,P4/nmm,Ir|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-23.90507055,-5.9762676375,-19.06972462,-4.767431155,-5.9762676375,-4.767431155,6.2e-06,6.2e-06,0.13954200500000002,0.24537292500000074,False,4.064969,4.064969,22.797818,90.0,90.0,90.0,376.7105284288881,
4.628399999999999,2dm-940,2dm-4009,mp-570922,bottom-up,BaBr2,Ba1 Br2,AB2,Ba-Br,2,mp-570922_sub_round2highcri2-relax,115,P-4m2,Ba|Br,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,4.628399999999999,-1.3127,-5.9411,True,False,-11.10954827,-3.7031827566666666,-9.00077069,-3.0002568966666665,-3.7031827566666666,-3.0002568966666665,0.0,0.0,0.3205033099999999,0.2521906062500001,False,5.25550051,5.25550051,22.656191,90.0,90.0,90.0,625.7704662685377,
1.2694,2dm-941,2dm-5050,mp-850131,bottom-up,Te2Pd,Pd1 Te2,AB2,Pd-Te,2,mp-850131_sub_round2highcri2-relax,14,P2_1/c,Pd|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.2694,-1.8186,-3.088,False,False,-24.33355503,-4.055592505,-17.85699975,-2.976166625,-4.055592505,-2.976166625,-0.0,-0.0,,0.10227466500000038,False,6.067853929826902,6.42728245299721,21.105736063146388,75.78460311025063,89.94098340470693,89.99807344970266,797.9148513278334,
0.0,2dm-942,2dm-3549,mp-28117,bottom-up,NbBr3,Br3 Nb1,AB3,Br-Nb,2,mp-28117_sub_round2highcri2-relax,162,P-31m,Br|Nb,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-36.30858277,-4.53857284625,-30.74753469,-3.84344183625,-4.53857284625,-3.84344183625,2.0094456,2.0094456,0.08686413000000037,0.13280392843750022,False,6.18110338,6.1811035862675885,22.719179,90.0,90.0,120.00000424785912,751.7185640366962,
0.0,2dm-943,2dm-3279,mp-1245,bottom-up,Ba2Bi,Ba2 Bi1,AB2,Ba-Bi,2,mp-1245_sub_round2highcri2-static,164,P-3m1,Ba|Bi,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.16120935,-3.05373645,-4.74968845,-1.5832294833333334,-3.05373645,-1.5832294833333334,0.6501892,0.6501892,0.23269312999999991,0.321039588333333,False,5.030922,5.030922277900942,22.747784,90.0,90.0,120.00001132328794,498.614461059391,
0.0,2dm-944,2dm-3413,mp-2430,bottom-up,HfC2,C2 Hf1,AB2,C-Hf,2,mp-2430_sub_round2highcri2-static,129,P4/nmm,C|Hf,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-50.70581271,-8.450968784999999,-48.22620172,-8.037700286666666,-8.450968784999999,-8.037700286666666,0.0,0.0,0.6692228849999999,1.6456390125000002,False,3.07713,3.077687,25.781726,90.0,90.0,90.0,244.16436648104687,
0.0,2dm-6392,2dm-4991,mp-7991,bottom-up,InSb,In1 Sb1,AB,In-Sb,2,mp-7991_sub_round2highcri2-relax,187,P-6m2,In|Sb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-6.16776963,-3.083884815,-3.06391688,-1.53195844,-3.083884815,-1.53195844,1.6e-06,1.6e-06,,0.46953229500000004,False,4.75986135,4.75986318555963,20.0,90.0,90.0,119.99998717387143,392.4184839860842,
0.0,2dm-946,2dm-5339,mp-8094,bottom-up,Ca2Zn,Ca2 Zn1,AB2,Ca-Zn,2,mp-8094_sub_round2highcri2-relax,123,P4/mmm,Ca|Zn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-5.05842299,-1.6861409966666667,0.63997166,0.21332388666666668,-1.6861409966666667,0.21332388666666668,-0.0172687,-0.0172687,0.27200246,0.0860139849999999,False,3.59094709,3.59094709,23.983674,90.0,90.0,90.0,309.2671019225293,
0.0,2dm-947,2dm-4601,mp-30500,bottom-up,HfZn,Hf1 Zn1,AB,Hf-Zn,2,mp-30500_sub_round2highcri2-static,129,P4/nmm,Hf|Zn,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-21.64599999,-5.4114999975,-13.40504352,-3.35126088,-5.4114999975,-3.35126088,-0.0001238,-0.0001238,0.38535016749999995,0.39444203500000086,False,3.049419,3.049419,26.632396,90.0,90.0,90.0,247.6534849053946,
0.0,2dm-948,2dm-3371,mp-1229,bottom-up,AuBr2,Au1 Br2,AB2,Au-Br,2,mp-1229_sub_round2highcri2-static,14,P2_1/c,Au|Br,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-13.57047939,-2.2617465649999997,-8.5712885,-1.4285480833333333,-2.2617465649999997,-1.4285480833333333,1.3244963,1.3244963,0.10476029999999992,0.06613347875000031,False,4.145338,7.066122016852667,21.741306346451402,116.0564081122973,90.0,90.0,572.1081097193007,
0.13090000000000002,2dm-949,2dm-5148,mp-583463,bottom-up,RuI3,I3 Ru1,AB3,I-Ru,2,mp-583463_sub_round2highcri2-relax,162,P-31m,I|Ru,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.13090000000000002,-2.5987,-2.7296,False,False,-28.30205547,-3.53775693375,-21.66359445,-2.70794930625,-3.53775693375,-2.70794930625,1.9999799,1.9999799,,0,False,6.84550832,6.845509890158041,22.566854,90.0,90.0,119.99999241248516,915.8264641627825,
0.0,2dm-6393,2dm-4991,mp-7991,bottom-up,TlSb,Sb1 Tl1,AB,Sb-Tl,2,mp-7991_sub_round2highcri2-static,187,P-6m2,Sb|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-5.42708193,-2.713540965,-2.50879846,-1.25439923,-2.713540965,-1.25439923,0.0647753,0.0647753,,0.5415451763095236,False,4.903611,4.903612745083057,20.0,90.0,90.0,119.99998148169261,416.47878535188,
8.681099999999999,2dm-951,2dm-4009,mp-570922,bottom-up,BeF2,Be1 F2,AB2,Be-F,2,mp-570922_sub_round2highcri2-relax,115,P-4m2,Be|F,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,8.681099999999999,-0.2626,-8.9437,False,False,-16.94798052,-5.6493268400000005,-14.71146978,-4.90382326,-5.6493268400000005,-4.90382326,-0.0,-0.0,0.046615850000000236,0.11550052194444405,False,2.7141868,2.7141868,22.656191,90.0,90.0,90.0,166.90385408753346,
0.0,2dm-952,2dm-5020,mp-29671,bottom-up,TmF2,F2 Tm1,AB2,F-Tm,2,mp-29671_sub_round2highcri2-relax,164,P-3m1,F|Tm,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.44946671,-5.816488903333333,-13.91532038,-4.638440126666667,-5.816488903333333,-4.638440126666667,0.2010288,0.2010288,0.05989872333333324,0.30636132888888845,False,3.25428207,3.254282194199337,23.842566,90.0,90.0,119.99999863586561,218.67243173285001,
0.0,2dm-953,2dm-3796,mp-866066,bottom-up,In2Te3,In2 Te3,A2B3,In-Te,2,mp-866066_sub_round2highcri2-relax,150,P321,In|Te,150,P321,32,trigonal,spglib,"P 3 2""",0.0,,,False,False,-8.63171634,-1.7263432680000002,-1.8917249,-0.37834498,-1.7263432680000002,-0.37834498,1.7836742,1.7836742,1.6993228179999997,1.5643566159999998,False,20.06484157,20.064841780667912,20.011829,90.0,90.0,120.00000128483936,6977.32389243086,
0.0,2dm-954,2dm-3371,mp-1229,bottom-up,AuI2,Au1 I2,AB2,Au-I,2,mp-1229_sub_round2highcri2-relax,14,P2_1/c,Au|I,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-12.55859661,-2.093099435,-7.46463512,-1.2441058533333333,-2.093099435,-1.2441058533333333,0.0534171,0.0534171,,0.061436413333333384,False,4.41225196,7.379503656367464,21.757131810910035,114.59699574618021,90.0,90.0,644.1339644794326,
0.0,2dm-955,2dm-5505,mp-8033,bottom-up,PuI3,I3 Pu1,AB3,I-Pu,2,mp-8033_sub_round2highcri2-relax,187,P-6m2,I|Pu,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,False,-21.9701201,-5.492530025,-18.2685931,-4.567148275,-5.492530025,-4.567148275,5.006122,5.006122,0.23046564249999957,0.30830945499999984,False,5.44048906,5.440488785098764,24.728211,90.0,90.0,120.00000867573556,633.8684739500695,
0.0,2dm-956,2dm-3714,mp-2129,bottom-up,NdSn2,Nd1 Sn2,AB2,Nd-Sn,2,mp-2129_sub_round2highcri2-relax,123,P4/mmm,Nd|Sn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-12.81295132,-4.270983773333334,-6.71896482,-2.23965494,-4.270983773333334,-2.23965494,-1.7e-06,-1.7e-06,,0.6265540133333332,False,3.86138982,3.86138982,22.598526,90.0,90.0,90.0,336.9515105007936,
0.6829000000000005,2dm-957,2dm-3506,mp-2793,bottom-up,CuS,Cu1 S1,AB,Cu-S,2,mp-2793_sub_round2highcri2-relax,10,P2/m,Cu|S,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.6829000000000005,-3.6428,-4.3257,False,False,-16.71663019,-4.1791575475,-9.64528245,-2.4113206125,-4.1791575475,-2.4113206125,0.0,0.0,0.18234692249999984,0.1325823366666672,False,3.31726136,5.4956410846261,22.537685336044593,95.03153375368773,90.0,90.0,409.28950703389154,
3.0477000000000003,2dm-958,,mp-558134,bottom-up,GaCl,Cl1 Ga1,AB,Cl-Ga,2,mp-558134_sub_round2highcri2-relax,129,P4/nmm,Cl|Ga,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.0477000000000003,-0.9602,-4.0079,False,False,-12.44615353,-3.1115383825,-7.1063899,-1.776597475,-3.1115383825,-1.776597475,-0.0,-0.0,0.07887677625,0.09319643093749974,False,5.93878031,5.94041605,23.140016,90.0,90.0,90.0,816.3525951149501,
0.0,2dm-959,2dm-3487,mp-27924,bottom-up,TbF,F1 Tb1,AB,F-Tb,2,mp-27924_sub_round2highcri2-relax,164,P-3m1,F|Tb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-22.81415068,-5.70353767,-17.31432579,-4.3285814475,-5.70353767,-4.3285814475,1.5666604,1.5666604,0.059521232499999854,0.3151631888888877,False,3.57713935,3.577138594077883,26.638503,90.0,90.0,120.00000689794516,295.19706989133,
0.0,2dm-960,2dm-3160,mp-12750,bottom-up,SmSn2,Sm1 Sn2,AB2,Sm-Sn,2,mp-12750_sub_round2highcri2-relax,123,P4/mmm,Sm|Sn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.01662553,-4.338875176666667,-6.81904714,-2.2730157133333333,-4.338875176666667,-2.2730157133333333,-0.0003146,-0.0003146,0.3696279916666665,0.5453301266666664,False,3.31154954,3.31154954,22.592014,90.0,90.0,90.0,247.75216668895516,
0.0,2dm-961,2dm-5630,mp-7459,bottom-up,CrS2,Cr1 S2,AB2,Cr-S,2,mp-7459_sub_round2highcri2-static,11,P2_1/m,Cr|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,False,-39.12489803,-6.520816338333333,-34.27474811,-5.712458018333333,-6.520816338333333,-5.712458018333333,-2.8e-06,-2.8e-06,,0,False,3.011508,5.474975256704362,24.143455403921948,92.15519263514098,90.0,90.0,397.7940595877892,
1.0532999999999997,2dm-962,2dm-3743,mp-23313,bottom-up,AlP,Al1 P1,AB,Al-P,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,Al|P,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.0532999999999997,-2.8837,-3.937,False,False,-19.51515097,-4.8787877425,-18.4498567,-4.612464175,-4.8787877425,-4.612464175,-0.0,-0.0,0.09069164999999924,0.31042264249999985,False,3.96009277,3.96009277,23.942319,90.0,90.0,90.0,375.47146117760855,
0.0,2dm-963,2dm-5552,mp-972889,bottom-up,YC3,C3 Y1,AB3,C-Y,2,mp-972889_sub_round2highcri2-static,187,P-6m2,C|Y,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-29.83605592,-7.45901398,-28.24989413,-7.0624735325,-7.45901398,-7.0624735325,9.31e-05,9.31e-05,0.5780378124999999,1.2674434360937497,False,4.781889,4.781888445092065,20.0,90.0,90.0,119.99999692098073,396.05871313385995,
0.0,2dm-964,2dm-5120,mp-30428,bottom-up,CaAg,Ag1 Ca1,AB,Ag-Ca,2,mp-30428_sub_round2highcri2-static,191,P6/mmm,Ag|Ca,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-9.69905413,-2.4247635325,-2.01800165,-0.5045004125,-2.4247635325,-0.5045004125,0.0191955,0.0191955,,0.3303582275000001,False,4.671025,4.671024480049318,24.159589,90.0,90.0,119.99999660033824,456.50393293428385,
0.0,2dm-965,2dm-4022,mp-604908,bottom-up,IrS,Ir1 S1,AB,Ir-S,2,mp-604908_sub_round2highcri2-static,129,P4/nmm,Ir|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-25.66432935,-6.4160823375,-21.52594788,-5.38148697,-6.4160823375,-5.38148697,-1.3e-06,-1.3e-06,0.12671253250000003,0.37504353416666714,False,3.876355,3.876355,22.797818,90.0,90.0,90.0,342.56293334988635,
2.8946,2dm-966,,mp-558134,bottom-up,InCl,Cl1 In1,AB,Cl-In,2,mp-558134_sub_round2highcri2-relax,129,P4/nmm,Cl|In,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.8946,-0.5511,-3.4457,False,False,-12.33786058,-3.084465145,-14.60784148,-1.825980185,-3.084465145,-1.825980185,-0.0,-0.0,0.07992361250000002,0.02935496765625034,False,6.12884379,6.1276614,23.140016,90.0,90.0,90.0,869.0343969483703,
0.0,2dm-967,2dm-3413,mp-2430,bottom-up,TiSn2,Sn2 Ti1,AB2,Sn-Ti,2,mp-2430_sub_round2highcri2-relax,129,P4/nmm,Sn|Ti,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-31.03291555,-5.172152591666666,-17.88819395,-2.9813656583333334,-5.172152591666666,-2.9813656583333334,0.1386012,0.1386012,0.3097079983333333,0.38907423750000003,False,4.00810952,4.02664325,25.781726,90.0,90.0,90.0,416.0971320775646,
0.01059999999999972,2dm-968,2dm-5206,mp-29950,bottom-up,V3I8,I8 V3,A3B8,I-V,2,mp-29950_sub_round2highcri2-relax,164,P-3m1,I|V,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.01059999999999972,-2.563,-2.5736,False,False,-44.81794932,-4.074359029090909,-34.82544719,-3.1659497445454545,-4.074359029090909,-3.1659497445454545,7.0105252,7.0105252,0.09490982181818186,0,False,8.027976,8.027976208173943,23.495154,90.0,90.0,120.00000738332172,1311.3572980777103,
0.001300000000000523,2dm-969,2dm-5497,mp-27772,bottom-up,V3F8,F8 V3,A3B8,F-V,2,mp-27772_sub_round2highcri2-relax,164,P-3m1,F|V,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.001300000000000523,-4.6419,-4.6432,False,False,-67.12571423,-6.102337657272727,-52.95938042,-4.8144891290909095,-6.102337657272727,-4.8144891290909095,7.0051715,7.0051715,,0.1148510022727276,True,6.36219729,6.362197135336198,24.052163,90.0,90.0,119.99999555274813,843.1387384311994,
0.0,2dm-970,2dm-3741,mp-27637,bottom-up,PdI2,I2 Pd1,AB2,I-Pd,2,mp-27637_sub_round2highcri2-relax,164,P-3m1,I|Pd,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-8.46856586,-2.8228552866666665,-5.69084269,-1.8969475633333335,-2.8228552866666665,-1.8969475633333335,1.8622583,1.8622583,0.13602405999999978,0.16709260166666695,False,4.06769511,4.067695943789381,22.803068,90.0,90.0,119.9999933006958,326.75392954068474,
0.0,2dm-971,2dm-3714,mp-2129,bottom-up,NdSi2,Nd1 Si2,AB2,Nd-Si,2,mp-2129_sub_round2highcri2-relax,123,P4/mmm,Nd|Si,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-14.68402519,-4.894675063333334,-12.70082554,-4.233608513333333,-4.894675063333334,-4.233608513333333,0.1188761,0.1188761,,0.911879579999999,False,4.04995654,4.04995654,22.598526,90.0,90.0,90.0,370.66436748896984,
0.0,2dm-972,2dm-5299,mp-981551,bottom-up,PrPb5,Pb5 Pr1,AB5,Pb-Pr,2,mp-981551_sub_round2highcri2-relax,47,Pmmm,Pb|Pr,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-22.74164613,-3.7902743549999998,-10.49212983,-1.748688305,-3.7902743549999998,-1.748688305,-0.0001983,-0.0001983,0.38412364833333346,0.3509702650000004,False,4.44964017,7.06272839,23.394498,90.0,90.0,90.0,735.2095297693296,
0.0,2dm-973,2dm-5503,mp-7542,bottom-up,Sb3C,C1 Sb3,AB3,C-Sb,2,mp-7542_sub_round2highcri2-relax,164,P-3m1,C|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,False,-36.54289726,-4.5678621575,-32.77169232,-4.09646154,-4.5678621575,-4.09646154,-0.0,-0.0,0.1860367162500003,0.8340142943749997,False,7.56478083,7.564781748026109,21.405434,90.0,90.0,119.99999602932877,1060.834021694435,
0.0,2dm-974,2dm-3413,mp-2430,bottom-up,TiC2,C2 Ti1,AB2,C-Ti,2,mp-2430_sub_round2highcri2-static,129,P4/nmm,C|Ti,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-46.97896681,-7.829827801666667,-43.71802595,-7.286337658333333,-7.829827801666667,-7.286337658333333,-0.0004547,-0.0004547,0.7253161050000001,1.4910109858333325,False,2.848849,2.849868,25.781726,90.0,90.0,90.0,209.31780118186387,
0.0,2dm-975,,mp-985707,bottom-up,Ge3Ir,Ge3 Ir1,AB3,Ge-Ir,2,mp-985707_sub_round2highcri2-static,127,P4/mbm,Ge|Ir,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-89.47250071,-5.592031294375,-53.0647541,-3.31654713125,-5.592031294375,-3.31654713125,-0.0003181,-0.0003181,,0.3108924368750001,False,5.819241,5.819241,25.635832,90.0,90.0,90.0,868.1206841819954,
0.0028999999999999027,2dm-976,,mp-20050,bottom-up,TlBi3,Bi3 Tl1,AB3,Bi-Tl,2,mp-20050_sub_round2highcri2-relax,164,P-3m1,Bi|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0028999999999999027,-2.2218,-2.2247,True,False,-25.61026884,-3.201283605,-9.70781151,-1.21347643875,-3.201283605,-1.21347643875,-4.8e-06,-4.8e-06,0.3994123224999999,0.3216752645833334,False,9.15615847,9.156158733393855,21.198253,90.0,90.0,120.0000063102082,1539.0661586797091,
0.0,2dm-6394,2dm-4991,mp-7991,bottom-up,InBi,Bi1 In1,AB,Bi-In,2,mp-7991_sub_round2highcri2-static,187,P-6m2,Bi|In,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-5.65724023,-2.828620115,-1.33694797,-0.668473985,-2.828620115,-0.668473985,0.0744632,0.0744632,,0.49307466249999976,False,4.948669,4.948670922363903,20.0,90.0,90.0,119.99999383439477,424.1677403315,
0.09420000000000006,2dm-978,2dm-3428,mp-23244,bottom-up,UCl3,Cl3 U1,AB3,Cl-U,2,mp-23244_sub_round2highcri2-static,59,Pmmn,Cl|U,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.09420000000000006,-1.7237,-1.8179,False,False,-47.1610638,-5.895132975,-41.98820375,-5.24852546875,-5.895132975,-5.24852546875,6.0005541,6.0005541,0.08917626750000007,0,False,3.798591,8.6323,24.951193,90.0,90.0,90.0,818.1640175365026,
0.0,2dm-6395,2dm-4991,mp-7991,bottom-up,InAs,As1 In1,AB,As-In,2,mp-7991_sub_round2highcri2-static,187,P-6m2,As|In,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-6.936006,-3.468003,-4.14396334,-2.07198167,-3.468003,-2.07198167,-0.0018331,-0.0018331,,0.46950914,False,4.439163,4.439164543071252,20.0,90.0,90.0,119.99998104956214,341.3210282417999,
4.0722000000000005,2dm-980,2dm-3734,mp-23210,bottom-up,SrI2,I2 Sr1,AB2,I-Sr,2,mp-23210_sub_round2highcri2-static,164,P-3m1,I|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",4.0722000000000005,-0.4731,-4.5453,False,False,-9.88254087,-3.29418029,-7.85920919,-2.6197363966666667,-3.29418029,-2.6197363966666667,0.0,0.0,0.08334302999999998,0,False,4.73104,4.731039650411102,22.742717,90.0,90.0,119.99998846022002,440.84532255225196,
0.0,2dm-981,2dm-3508,mp-28753,bottom-up,NdF2,F2 Nd1,AB2,F-Nd,2,mp-28753_sub_round2highcri2-relax,123,P4/mmm,F|Nd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-17.92789955,-5.9759665166666665,-14.83415858,-4.944719526666667,-5.9759665166666665,-4.944719526666667,-1.1e-06,-1.1e-06,0.2701027466666668,0.50645801287037,False,3.14531683,3.14531683,23.775734,90.0,90.0,90.0,235.21376349989012,
0.0,2dm-982,2dm-4330,mp-978991,bottom-up,Sr5Tm,Sr5 Tm1,AB5,Sr-Tm,2,mp-978991_sub_round2highcri2-relax,1,P1,Sr|Tm,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-10.72794862,-1.7879914366666665,-1.42143603,-0.236906005,-1.7879914366666665,-0.236906005,1.0046222,1.0046222,0.2841457783333333,0.3633424666666667,False,4.067565691365943,7.805291525062299,25.464491258382115,80.80651482509597,82.79966908872152,74.72222763831579,766.9240817574308,
0.0,2dm-6396,2dm-4991,mp-7991,bottom-up,AlBi,Al1 Bi1,AB,Al-Bi,2,mp-7991_sub_round2highcri2-relax,187,P-6m2,Al|Bi,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,False,-1.65634843,-0.828174215,1.08761798,0.54380899,-0.828174215,0.54380899,3.8320931,3.8320931,,2.9949998425000004,False,13.73454783,13.734554312647338,20.0,90.0,90.0,119.9999867709359,3267.3045869000357,
0.0,2dm-984,2dm-3610,mp-27679,bottom-up,YF,F1 Y1,AB,F-Y,2,mp-27679_sub_round2highcri2-static,164,P-3m1,F|Y,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-26.58954793,-6.6473869825,-21.48031225,-5.3700780625,-6.6473869825,-5.3700780625,1.5366192,1.5366192,0.05603441249999985,0.26069044958333354,False,3.575376,3.575375615414414,26.854569,90.0,90.0,120.00000355822448,297.298143458581,
0.0,2dm-985,2dm-5866,mp-1371,bottom-up,PtPb3,Pb3 Pt1,AB3,Pb-Pt,2,mp-1371_sub_round2highcri2-relax,127,P4/mbm,Pb|Pt,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-69.43456791,-4.339660494375,-37.58734233,-2.349208895625,-4.339660494375,-2.349208895625,-7.1e-06,-7.1e-06,0.1525522812500002,0.10443248479166733,False,6.6718956,6.67199481,25.862687,90.0,90.0,90.0,1151.273705232876,
0.0,2dm-986,2dm-3290,mp-1416,bottom-up,TaBr4,Br4 Ta1,AB4,Br-Ta,2,mp-1416_sub_round2highcri2-static,123,P4/mmm,Br|Ta,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-21.71257369,-4.342514738,-18.56849553,-3.713699106,-4.342514738,-3.713699106,0.4074831,0.4074831,0.11272924599999978,0.27101732276666546,False,5.187725,5.187725,23.812503,90.0,90.0,90.0,640.8537649507924,
0.0,2dm-987,2dm-4330,mp-978991,bottom-up,Ca5Tm,Ca5 Tm1,AB5,Ca-Tm,2,mp-978991_sub_round2highcri2-static,1,P1,Ca|Tm,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-12.42402342,-2.07067057,-1.89011188,-0.3150186466666667,-2.07067057,-0.3150186466666667,1.1774413,1.1774413,0.2824096033333333,0.3605416916666666,False,3.773060360826076,7.265132245118874,25.47950683764829,80.39813577596298,83.01610516780855,74.95166207724886,662.7866745918316,
0.0,2dm-988,2dm-3743,mp-23313,bottom-up,GaP,Ga1 P1,AB,Ga-P,2,mp-23313_sub_round2highcri2-static,129,P4/nmm,Ga|P,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-16.67894576,-4.16973644,-11.53680316,-2.88420079,-4.16973644,-2.88420079,-3.73e-05,-3.73e-05,0.1285601875000002,0.4599067699999999,False,3.959095,3.959095,23.942319,90.0,90.0,90.0,375.2822802740934,
0.0,2dm-989,2dm-3371,mp-1229,bottom-up,AuCl2,Au1 Cl2,AB2,Au-Cl,2,mp-1229_sub_round2highcri2-static,14,P2_1/c,Au|Cl,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-14.92708097,-2.4878468283333333,-9.91629616,-1.6527160266666667,-2.4878468283333333,-1.6527160266666667,1.7317589,1.7317589,0.1053293833333333,0.08094638250000008,False,4.017859,6.702476042538459,21.68095846876037,114.98453006501964,90.0,90.0,529.2231228591158,
0.41880000000000006,2dm-990,2dm-5503,mp-7542,bottom-up,As3Pb,As3 Pb1,AB3,As-Pb,2,mp-7542_sub_round2highcri2-relax,164,P-3m1,As|Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.41880000000000006,-2.645,-3.0638,False,False,-33.94261783,-4.24282722875,-27.56310328,-3.44538791,-4.24282722875,-3.44538791,0.0,0.0,0.3254218725000002,0.17949074750000005,False,7.73660725,7.736606885845312,21.405434,90.0,90.0,120.00000151427403,1109.572649687152,
2.4434,2dm-991,2dm-3628,mp-22849,bottom-up,SbBr3,Br3 Sb1,AB3,Br-Sb,2,mp-22849_sub_round2highcri2-relax,162,P-31m,Br|Sb,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.4434,-2.2769,-4.7203,False,False,-23.0470741,-2.8808842625,-19.8453569,-2.4806696125,-2.8808842625,-2.4806696125,-0.0,-0.0,0.08329849000000022,0,False,7.03394581,7.03394482977616,23.649843,90.0,90.0,119.99999985996658,1013.3439293705119,
0.0,2dm-992,2dm-5339,mp-8094,bottom-up,Ca2Cd,Ca2 Cd1,AB2,Ca-Cd,2,mp-8094_sub_round2highcri2-static,123,P4/mmm,Ca|Cd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-4.87545008,-1.6251500266666667,0.76347873,0.25449291,-1.6251500266666667,0.25449291,-5.47e-05,-5.47e-05,0.29802544000000003,0.26550113666666664,False,3.717518,3.717518,23.983674,90.0,90.0,90.0,331.45293758602463,
2.7874000000000003,2dm-993,2dm-5235,mvc-14464,bottom-up,GeCl3,Cl3 Ge1,AB3,Cl-Ge,2,mvc-14464_sub_round2highcri2-static,1,P1,Cl|Ge,1,P1,1,triclinic,spglib,P 1,2.7874000000000003,-2.8702,-5.6576,False,False,-26.75975425,-3.34496928125,-19.49553874,-2.4369423425,-3.34496928125,-2.4369423425,0.0,0.0,0.06131086062499991,0.06488315843750003,False,6.030818199010479,8.949895661822042,24.253968780667464,100.48466727656685,90.04545515292715,60.851062043732455,1118.3359936569584,
0.0,2dm-994,2dm-4083,mp-551470,bottom-up,B2O,B2 O1,AB2,B-O,2,mp-551470_sub_round2highcri2-static,156,P3m1,B|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-16.72484151,-5.574947170000001,-16.26109027,-5.420363423333334,-5.574947170000001,-5.420363423333334,0.6093001,0.6093001,0.21142708833333224,1.9326270088888888,False,2.276554,2.276553482907441,23.020983,90.0,90.0,120.0000075136758,103.32615695466484,
0.0,2dm-995,2dm-3758,mp-2294,bottom-up,Ga3Co,Co1 Ga3,AB3,Co-Ga,2,mp-2294_sub_round2highcri2-relax,187,P-6m2,Co|Ga,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-14.03146884,-3.50786721,-4.86419126,-1.216047815,-3.50786721,-1.216047815,-9.5e-06,-9.5e-06,0.60919444,0.8076174000000003,False,3.96449479,3.9644937434739025,25.130912,90.0,90.0,120.0000088156536,342.06956139827696,
0.0,2dm-996,2dm-4342,mp-554340,bottom-up,WBr2,Br2 W1,AB2,Br-W,2,mp-554340_sub_round2highcri2-static,166,R-3m,Br|W,166,R-3m,2/m,trigonal,spglib,"-R 3 2""",0.0,,,False,True,-30.96089061,-5.160148435,-26.2744386,-4.3790731,-5.160148435,-4.3790731,-0.0,-0.0,-0.1668051333333338,0.7404485011111106,False,3.290043,5.711494208564516,21.223692212207965,100.23434958387296,90.0,90.0,392.47025603118766,
0.0,2dm-997,2dm-5120,mp-30428,bottom-up,MgAg,Ag1 Mg1,AB,Ag-Mg,2,mp-30428_sub_round2highcri2-static,191,P6/mmm,Ag|Mg,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-7.56703544,-1.89175886,0.58569598,0.146423995,-1.89175886,0.146423995,1.93e-05,1.93e-05,0.41642311,0.5711787949999998,False,4.613575,4.6135746181348365,24.159589,90.0,90.0,119.99999556791923,445.3437144654598,
1.2711000000000001,2dm-998,2dm-5235,mvc-14464,bottom-up,SiI3,I3 Si1,AB3,I-Si,2,mvc-14464_sub_round2highcri2-relax,1,P1,I|Si,1,P1,1,triclinic,spglib,P 1,1.2711000000000001,-2.8755,-4.1466,True,False,-21.5190986,-2.689887325,-18.35762825,-2.29470353125,-2.689887325,-2.29470353125,-0.0,-0.0,-0.006646314375000184,0.17957232187500027,False,6.818332299666748,9.8630419432475,24.36889088174511,95.42007896216963,74.69185552502995,87.7640510377416,1570.0897928921454,
0.0,2dm-6397,2dm-3147,mp-1100795,bottom-up,TiI3,I3 Ti1,AB3,I-Ti,2,mp-1100795_sub_round2highcri2-relax,162,P-31m,I|Ti,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-31.06130543,-3.88266317875,-25.08428875,-3.13553609375,-3.88266317875,-3.13553609375,2.0046813,2.0046813,,0.03207471124999994,False,6.9180576,6.918057048823331,23.034941,90.0,90.0,120.00000263553446,954.7420199235463,
0.0,2dm-1000,,mp-611062,bottom-up,EuN2,Eu1 N2,AB2,Eu-N,2,mp-611062_sub_round2highcri2-relax,38,Amm2,Eu|N,38,Amm2,mm2,orthorhombic,spglib,A 2 -2,0.0,,,False,True,-24.78427266,-8.26142422,-21.34301752,-7.114339173333334,-8.26142422,-7.114339173333334,6.4248203,6.4248203,,1.1383320792066662,False,3.0309404,4.011824963098156,23.17472703650534,93.68797168518499,90.0,90.0,281.21190763765804,
0.0,2dm-1001,2dm-5724,mp-984703,bottom-up,CePb5,Ce1 Pb5,AB5,Ce-Pb,2,mp-984703_sub_round2highcri2-relax,47,Pmmm,Ce|Pb,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-23.51391653,-3.9189860883333334,-10.97873077,-1.8297884616666666,-3.9189860883333334,-1.8297884616666666,0.9285154,0.9285154,0.3839432983333333,0.39480195999999923,False,4.37243113,7.07439348,23.338286,90.0,90.0,90.0,721.9068238450948,
0.0,2dm-1002,2dm-5339,mp-8094,bottom-up,Be2Zn,Be2 Zn1,AB2,Be-Zn,2,mp-8094_sub_round2highcri2-static,123,P4/mmm,Be|Zn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-6.51657087,-2.17219029,-2.5898663,-0.8632887666666668,-2.17219029,-0.8632887666666668,-1.9e-06,-1.9e-06,0.5136481233333331,0.7471589416666666,False,2.380569,2.380569,23.983674,90.0,90.0,90.0,135.91808911258684,
1.6791,2dm-1003,2dm-3709,mp-1880,bottom-up,BiI3,Bi1 I3,AB3,Bi-I,2,mp-1880_sub_round2highcri2-relax,31,Pmn2_1,Bi|I,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.6791,-2.4387,-4.1178,False,False,-19.86087077,-2.48260884625,-13.59684633,-1.69960579125,-2.48260884625,-1.69960579125,0.0,0.0,0.1483162025,0.11426463875000037,False,6.92237384,8.53865073,23.123083,90.0,90.0,90.0,1366.7530032039142,
4.9935,2dm-1004,2dm-3743,mp-23313,bottom-up,BN,B1 N1,AB,B-N,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,B|N,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,4.9935,-0.6613,-5.6548,False,False,-30.69430887,-7.6735772175,-30.1585426,-7.53963565,-7.6735772175,-7.53963565,-0.0,-0.0,0.055373314999999756,1.1140395499999993,False,2.77978109,2.77978109,23.942319,90.0,90.0,90.0,185.00667816238325,
0.0,2dm-1005,2dm-3775,mp-557835,bottom-up,AlCl,Al1 Cl1,AB,Al-Cl,2,mp-557835_sub_round2highcri2-static,99,P4mm,Al|Cl,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,,,-5.20617844,-2.60308922,,-2.60308922,-7.85e-05,-7.85e-05,0.29615503249999975,,False,3.467018,3.467018,22.485034,90.0,90.0,90.0,270.27491625737474,
1.9371999999999998,2dm-1006,2dm-3426,mp-2418,bottom-up,PtS2,Pt1 S2,AB2,Pt-S,2,mp-2418_sub_round2highcri2-relax,14,P2_1/c,Pt|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.9371999999999998,-2.0652,-4.0024,False,False,-30.45481759,-5.075802931666667,-26.4156513,-4.40260855,-5.075802931666667,-4.40260855,0.0,0.0,0.1325304016666662,0.04928028500000092,False,5.44719009,5.548703668113415,21.475744758493963,88.66866055437315,90.0,90.0,648.9258026269473,
1.3179999999999998,2dm-1008,2dm-5490,mp-978553,bottom-up,GeP2,Ge1 P2,AB2,Ge-P,2,mp-978553_sub_round2highcri2-relax,26,Pmc2_1,Ge|P,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.3179999999999998,-1.7947,-3.1127,False,False,-61.55675373,-5.1297294775,-51.88183785,-4.323486487499999,-5.1297294775,-4.323486487499999,0.0,0.0,0.07680799041666742,0.01464021210317501,False,3.53374738,10.19165922,26.206012,90.0,90.0,90.0,943.8029462144175,
0.0,2dm-1009,2dm-3471,mp-28919,bottom-up,Zr3Se2,Se2 Zr3,A2B3,Se-Zr,2,mp-28919_sub_round2highcri2-relax,123,P4/mmm,Se|Zr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-37.81220819,-7.562441638,-31.97106974,-6.394213948,-7.562441638,-6.394213948,-7.7e-06,-7.7e-06,,0,False,3.63402606,3.63402606,26.086724,90.0,90.0,90.0,344.5050702778195,
1.7265000000000001,2dm-1010,2dm-3524,mp-27127,bottom-up,Se4O9,O9 Se4,A4B9,O-Se,2,mp-27127_sub_round2highcri2-relax,147,P-3,O|Se,147,P-3,-3,trigonal,spglib,-P 3,1.7265000000000001,-3.8074,-5.5339,False,False,-129.74887506,-4.990341348461538,-116.83876722,-4.493798739230769,-4.990341348461538,-4.493798739230769,-0.0,-0.0,0.08345840576923091,0.11017938326923193,False,9.03713939,9.037139196449736,22.777828,90.0,90.0,120.00000433229229,1611.0346248498363,
1.2861000000000002,2dm-1011,2dm-3618,mp-27871,bottom-up,CoCl3,Cl3 Co1,AB3,Cl-Co,2,mp-27871_sub_round2highcri2-static,12,C2/m,Cl|Co,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.2861000000000002,-3.4554,-4.7415,False,False,-29.92793158,-3.7409914475,-24.29297309,-3.03662163625,-3.7409914475,-3.03662163625,-0.0,-0.0,0.06975747624999995,0,False,5.7542625342131375,5.7542622937504335,22.8588985693903,94.66081360938533,94.66081363168301,120.02621773786842,646.5970006622357,
0.0,2dm-1012,2dm-3665,mp-1892,bottom-up,Mg2Bi,Bi1 Mg2,AB2,Bi-Mg,2,mp-1892_sub_round2highcri2-relax,164,P-3m1,Bi|Mg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-6.30005022,-2.10001674,-0.7338989,-0.24463296666666667,-2.10001674,-0.24463296666666667,1.6e-06,1.6e-06,0.39218756666666665,0.43122581999999987,False,5.03153271,5.0315331049546925,23.013137,90.0,90.0,119.9999974691216,504.5533575259416,
2.6262,2dm-1013,2dm-4627,mp-720,bottom-up,GaBr,Br1 Ga1,AB,Br-Ga,2,mp-720_sub_round2highcri2-relax,57,Pbcm,Br|Ga,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,2.6262,-1.1137,-3.7399,False,False,-22.86482629,-2.85810328625,-12.08676893,-1.51084611625,-2.85810328625,-1.51084611625,0.0,0.0,0.10362091250000005,0.05879926187499995,False,6.22701841,6.2373878,23.094001,90.0,90.0,90.0,896.9785889353703,
0.5448,2dm-1014,,mp-558134,bottom-up,BI,B1 I1,AB,B-I,2,mp-558134_sub_round2highcri2-static,39,Aem2,B|I,39,Aem2,mm2,orthorhombic,spglib,A 2 -2c,0.5448,-1.2785,-1.8233,False,False,-20.32267891,-2.54033486375,-19.10253315,-2.38781664375,-2.54033486375,-2.38781664375,-0.0,-0.0,0.11846047874999988,1.6010642640277783,False,5.715652,5.574013,23.140016,90.0,90.0,90.0,737.2205130270514,
0.0,2dm-1015,2dm-3665,mp-1892,bottom-up,Sr2Bi,Bi1 Sr2,AB2,Bi-Sr,2,mp-1892_sub_round2highcri2-static,164,P-3m1,Bi|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-8.36475546,-2.7882518199999997,-3.7388859,-1.2462953,-2.7882518199999997,-1.2462953,0.0445574,0.0445574,0.3799274899999998,0.4106511883333335,False,4.880908,4.880907221542835,23.013137,90.0,90.0,119.99999172114771,474.79667072240494,
7.5159,2dm-1016,2dm-4717,mp-30031,bottom-up,MgF2,F2 Mg1,AB2,F-Mg,2,mp-30031_sub_round2highcri2-relax,164,P-3m1,F|Mg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",7.5159,-0.837,-8.3529,False,False,-15.65778008,-5.219260026666666,-12.29964263,-4.099880876666666,-5.219260026666666,-4.099880876666666,-0.0,-0.0,,0.1097854766666666,False,3.09775205,3.09775216880823,23.529845,90.0,90.0,119.99999862450522,195.5433390425753,
1.7547000000000001,2dm-1017,2dm-5235,mvc-14464,bottom-up,PbI3,I3 Pb1,AB3,I-Pb,2,mvc-14464_sub_round2highcri2-relax,1,P1,I|Pb,1,P1,1,triclinic,spglib,P 1,1.7547000000000001,-2.1048,-3.8595,False,False,-19.78281783,-2.47285222875,-13.05802364,-1.632252955,-2.47285222875,-1.632252955,0.0,0.0,,0.09885680937500041,False,6.556841187048371,8.489218512549233,24.429666419464166,78.51634488986966,78.93783029702068,74.52811678455686,1270.3652984183996,
0.0,2dm-1018,2dm-5086,mp-7715,bottom-up,CuBr2,Br2 Cu1,AB2,Br-Cu,2,mp-7715_sub_round2highcri2-relax,14,P2_1/c,Br|Cu,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-16.30813679,-2.718022798333333,-8.29220016,-1.38203336,-2.718022798333333,-1.38203336,1.9982628,1.9982628,0.06208390499999994,0.04632849833333319,False,3.85991205,6.336310341868257,21.525813287533516,108.69533454430228,90.0,90.0,498.6912960079804,
0.0,2dm-1019,2dm-3371,mp-1229,bottom-up,AgBr2,Ag1 Br2,AB2,Ag-Br,2,mp-1229_sub_round2highcri2-relax,14,P2_1/c,Ag|Br,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-13.44472289,-2.2407871483333333,-7.69761788,-1.2829363133333334,-2.2407871483333333,-1.2829363133333334,1.8579222,1.8579222,,0.03683813166666683,False,4.14362174,6.783373630506203,21.552942308270648,110.16957259339226,90.0,90.0,568.6541910862215,
0.0,2dm-1020,2dm-5106,mp-570858,bottom-up,CuF,Cu1 F1,AB,Cu-F,2,mp-570858_sub_round2highcri2-relax,51,Pmma,Cu|F,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-15.39872389,-3.8496809725,-6.9948912,-1.7487228,-3.8496809725,-1.7487228,2e-07,2e-07,0.1106715100000002,0.27145877875000046,False,3.20925003,2.72908258,23.042555,90.0,90.0,90.0,201.8138019018702,
1.7287000000000001,2dm-1021,2dm-5781,mp-556516,bottom-up,B2Se,B2 Se1,AB2,B-Se,2,mp-556516_sub_round2highcri2-relax,143,P3,B|Se,143,P3,3,trigonal,spglib,P 3,1.7287000000000001,-1.2358,-2.9645,False,False,-138.8837534,-5.143842718518518,-137.09071061,-5.077433726296296,-5.143842718518518,-5.077433726296296,-0.0,-0.0,,0.47167481417245494,False,7.86652176,7.866522405268657,23.381968,90.0,90.0,120.00000149169071,1253.0754436383897,
6.712999999999999,2dm-1022,2dm-5715,mp-571442,bottom-up,ScF3,F3 Sc1,AB3,F-Sc,2,mp-571442_sub_round2highcri2-relax,162,P-31m,F|Sc,162,P-31m,-3m,trigonal,spglib,-P 3 2,6.712999999999999,-2.5455,-9.2585,False,False,-54.709163,-6.838645375,-45.38921594,-5.6736519925,-6.838645375,-5.6736519925,0.0,0.0,,0.12970435500000033,False,5.591430700000032,5.591430488875457,28.254646,90.0,90.0,120.00000977285224,765.008633190842,
0.0,2dm-1023,2dm-5075,mp-971787,bottom-up,NbF2,F2 Nb1,AB2,F-Nb,2,mp-971787_sub_round2highcri2-relax,164,P-3m1,F|Nb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-20.34815138,-6.782717126666667,-16.80922377,-5.603074589999999,-6.782717126666667,-5.603074589999999,-2.2e-06,-2.2e-06,0.04955046333333435,0.3574181894126989,False,2.84778127,2.8477810224870317,22.903114,90.0,90.0,119.9999911429753,160.8564300983886,
0.24140000000000006,2dm-1024,2dm-3796,mp-866066,bottom-up,Tl2Se3,Se3 Tl2,A2B3,Se-Tl,2,mp-866066_sub_round2highcri2-static,189,P-62m,Se|Tl,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,0.24140000000000006,-3.8188,-4.0602,True,False,-15.25546046,-3.051092092,-9.6930532,-1.9386106399999998,-3.051092092,-1.9386106399999998,0.0,0.0,,0.21057361828124987,False,7.13749600000007,7.137492527142848,20.011829,89.99998394512379,90.0000080274342,119.9999975568831,882.8948224771373,
0.0,2dm-6398,2dm-4991,mp-7991,bottom-up,GaSb,Ga1 Sb1,AB,Ga-Sb,2,mp-7991_sub_round2highcri2-relax,187,P-6m2,Ga|Sb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-6.53023324,-3.26511662,-3.29505643,-1.647528215,-3.26511662,-1.647528215,1e-07,1e-07,,0.4766321250000001,False,4.45509883,4.455099969072807,20.0,90.0,90.0,119.99998404283832,343.77595214514935,
0.0,2dm-1026,2dm-4083,mp-551470,bottom-up,Al2O,Al2 O1,AB2,Al-O,2,mp-551470_sub_round2highcri2-relax,164,P-3m1,Al|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.22562911,-5.075209703333333,-13.92507078,-4.64169026,-5.075209703333333,-4.64169026,0.0004241,0.0004241,0.5068344833333338,0.7468903344444451,False,2.7507656,2.7507652713811734,23.020983,90.0,90.0,120.00000395185427,150.85565534098092,
0.0,2dm-1027,2dm-5516,mp-567510,bottom-up,CaSi2,Ca1 Si2,AB2,Ca-Si,2,mp-567510_sub_round2highcri2-relax,164,P-3m1,Ca|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.31017384,-3.436724613333333,-8.40636987,-2.8021232900000004,-3.436724613333333,-2.8021232900000004,1.28e-05,1.28e-05,1.2586011533333328,1.2306939683333336,False,3.08539351,3.0853932474051766,24.445951,90.0,90.0,120.00000270817006,201.53878829189293,
0.0,2dm-1028,2dm-5830,mp-569581,bottom-up,NiSb2,Ni1 Sb2,AB2,Ni-Sb,2,mp-569581_sub_round2highcri2-relax,147,P-3,Ni|Sb,147,P-3,-3,trigonal,spglib,-P 3,0.0,,,False,True,-42.19850759,-4.688723065555555,-28.50338581,-3.167042867777778,-4.688723065555555,-3.167042867777778,5.33e-05,5.33e-05,,0.18777343944444436,False,6.822544860000002,6.82254551515838,22.860006,90.0,90.0,120.00000167292873,921.5094771519466,
3.4793000000000003,2dm-1029,2dm-3743,mp-23313,bottom-up,AlN,Al1 N1,AB,Al-N,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,Al|N,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.4793000000000003,-1.1964,-4.6757,False,False,-27.44710387,-6.8617759675,-26.36166051,-6.5904151275,-6.8617759675,-6.5904151275,0.0,0.0,0.10910457499999993,0.5831426175000001,False,3.63950338,3.63950338,23.942319,90.0,90.0,90.0,317.13959482044646,
0.0,2dm-1030,2dm-4224,mp-604914,bottom-up,NbS,Nb1 S1,AB,Nb-S,2,mp-604914_sub_round2highcri2-static,129,P4/nmm,Nb|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-30.73673901,-7.6841847525,-26.72071987,-6.6801799675,-7.6841847525,-6.6801799675,0.1548703,0.1548703,0.09278106250000029,0.40858491598214286,False,3.877482,3.877482,23.448734,90.0,90.0,90.0,352.54858904340585,
4.1066,2dm-1031,2dm-3657,mp-27182,bottom-up,GdF3,F3 Gd1,AB3,F-Gd,2,mp-27182_sub_round2highcri2-relax,12,C2/m,F|Gd,12,C2/m,2/m,monoclinic,spglib,-C 2y,4.1066,-4.0512,-8.1578,False,False,-70.59391508,-8.824239385,-58.67385678,-7.3342320975,-8.824239385,-7.3342320975,14.0091648,14.0091648,,0,False,6.26558183302814,6.2655816602786745,23.28961249659809,97.71993580640299,97.71993576909946,118.85909129205751,772.3110461084768,
0.0,2dm-1032,2dm-3665,mp-1892,bottom-up,Be2As,As1 Be2,AB2,As-Be,2,mp-1892_sub_round2highcri2-static,191,P6/mmm,As|Be,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-10.03397258,-3.344657526666667,-8.26370149,-2.7545671633333337,-3.344657526666667,-2.7545671633333337,-9.78e-05,-9.78e-05,0.45580395999999945,0.7031062816666664,False,3.948729,3.9487295733216525,23.013137,90.0,90.0,120.00000357441708,310.7571719763898,
2.2474,2dm-1033,,mp-558134,bottom-up,GaI,Ga1 I1,AB,Ga-I,2,mp-558134_sub_round2highcri2-static,129,P4/nmm,Ga|I,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.2474,-1.0002,-3.2476,True,False,-10.39393598,-2.598483995,-4.87948484,-1.21987121,-2.598483995,-1.21987121,-0.0,-0.0,0.13056703874999998,0.037447068750000145,False,6.608478,6.608994,23.140016,90.0,90.0,90.0,1010.6492569854577,
0.3671000000000002,2dm-1034,2dm-3805,mp-28214,bottom-up,ZrCl3,Cl3 Zr1,AB3,Cl-Zr,2,mp-28214_sub_round2highcri2-static,2,P-1,Cl|Zr,2,P-1,-1,triclinic,spglib,-P 1,0.3671000000000002,-2.2948,-2.6619,False,False,-41.87692854,-5.2346160675,-36.7017101,-4.5877137625,-5.2346160675,-4.5877137625,0.0,0.0,0.07105139999999999,0.024019433749999486,False,6.213341405387764,6.211286938493021,24.10940171042322,67.03645696319018,59.821095522074664,61.65373677514066,693.7224525650346,
0.33589999999999987,2dm-1035,2dm-3805,mp-28214,bottom-up,HfCl3,Cl3 Hf1,AB3,Cl-Hf,2,mp-28214_sub_round2highcri2-static,2,P-1,Cl|Hf,2,P-1,-1,triclinic,spglib,-P 1,0.33589999999999987,-1.805,-2.1409,False,False,-44.33989335,-5.54248666875,-39.38815987,-4.92351998375,-5.54248666875,-4.92351998375,0.0,0.0,0.07064982250000007,0.049645778437501065,False,6.1164314237493915,6.099015569635726,24.037133416067856,67.60126886398939,60.63397903125564,62.139803805762575,677.3303674104118,
0.0,2dm-1036,2dm-5825,mp-29941,bottom-up,Y2Sn,Sn1 Y2,AB2,Sn-Y,2,mp-29941_sub_round2highcri2-static,164,P-3m1,Sn|Y,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.22696674,-5.408988913333334,-10.50525183,-3.50175061,-5.408988913333334,-3.50175061,0.0219599,0.0219599,0.6013990233333333,0.9218421197222222,False,4.163645,4.163643587499416,22.46647,90.0,90.0,120.00000327727612,337.29717008165744,
0.0,2dm-1037,2dm-3371,mp-1229,bottom-up,AgI2,Ag1 I2,AB2,Ag-I,2,mp-1229_sub_round2highcri2-relax,14,P2_1/c,Ag|I,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-12.16823195,-2.028038658333333,-6.31692784,-1.0528213066666667,-2.028038658333333,-1.0528213066666667,-0.0001015,-0.0001015,0.0989560983333333,0.117711391666667,False,4.31140807,7.133737774997975,21.496272658607495,110.54423219447582,90.0,90.0,619.1010748295051,
0.27549999999999986,2dm-1038,2dm-5545,mp-30282,bottom-up,Sc2Cl5,Cl5 Sc2,A2B5,Cl-Sc,2,mp-30282_sub_round2highcri2-relax,11,P2_1/m,Cl|Sc,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.27549999999999986,-1.0882,-1.3637,False,False,-71.40377949,-5.100269963571429,-60.74801352,-4.339143822857143,-5.100269963571429,-4.339143822857143,2.0281658,2.0281658,0.06658887928571389,0.05592351571428544,False,3.52814829,14.066570164851305,27.077167668009647,142.68814371014628,90.0,90.0,814.5552316034195,
0.0,2dm-1039,2dm-3665,mp-1892,bottom-up,Ca2As,As1 Ca2,AB2,As-Ca,2,mp-1892_sub_round2highcri2-relax,164,P-3m1,As|Ca,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.53598533,-3.5119951100000004,-7.06674499,-2.3555816633333335,-3.5119951100000004,-2.3555816633333335,0.358301,0.358301,0.25644231333333334,0.3649535938888886,False,4.283451,4.283451785319872,23.013137,90.0,90.0,120.00000165790625,365.67404289930823,
0.0,2dm-1040,2dm-4330,mp-978991,bottom-up,Ba5Tm,Ba5 Tm1,AB5,Ba-Tm,2,mp-978991_sub_round2highcri2-relax,1,P1,Ba|Tm,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-11.83809941,-1.9730165683333334,-3.20610107,-0.5343501783333333,-1.9730165683333334,-0.5343501783333333,0.1337639,0.1337639,0.2916735466666668,0.3771745266666666,False,4.254811701153333,7.9122075864371295,25.467898595678488,81.45503204580913,82.76109675216149,74.30588730392869,812.9271119060281,
0.5571999999999999,2dm-1041,,mvc-15779,bottom-up,NbCl5,Cl5 Nb1,AB5,Cl-Nb,2,mvc-15779_sub_round2highcri2-relax,1,P1,Cl|Nb,1,P1,1,triclinic,spglib,P 1,0.5571999999999999,-3.6573,-4.2145,False,False,,,-43.7883259,-3.649027158333333,,-3.649027158333333,0.0,0.0,0.21816980666666685,,False,7.1938891846961655,7.931353815921252,23.96956254168892,123.97722556956576,68.00883311554436,105.60993501147105,1048.423509086761,
0.0,2dm-1042,2dm-5517,mp-7655,bottom-up,SrSn2,Sn2 Sr1,AB2,Sn-Sr,2,mp-7655_sub_round2highcri2-static,164,P-3m1,Sn|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.03658657,-3.0121955233333337,-3.16924484,-1.0564149466666668,-3.0121955233333337,-1.0564149466666668,-0.0034411,-0.0034411,0.7912366299999998,0.7319942293749997,False,3.573827,3.5738267753479604,24.664279,90.0,90.0,119.99999282329424,272.8136596152993,
0.266,2dm-1043,2dm-4351,mp-542634,bottom-up,V2S3,S3 V2,A2B3,S-V,2,mp-542634_sub_round2highcri2-static,12,C2/m,S|V,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.266,-2.7246,-2.9906,False,False,-70.27601451,-7.027601451,-60.51867641,-6.051867640999999,-7.027601451,-6.051867640999999,0.0,0.0,0.07235440100000101,0.05602482799999997,False,3.0836071761651156,9.221482313906044,24.97662017561584,88.47403405497721,90.05194566425813,80.36131537037838,699.9361837075921,
1.1004,2dm-1044,2dm-3521,mp-2632,bottom-up,InI3,I3 In1,AB3,I-In,2,mp-2632_sub_round2highcri2-relax,26,Pmc2_1,I|In,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.1004,-2.7467,-3.8471,True,False,-18.19090343,-2.27386292875,-10.94281707,-1.36785213375,-2.27386292875,-1.36785213375,0.0,0.0,,0.053769406875000314,False,7.78092506,7.63882058,22.61305,90.0,90.0,90.0,1344.0538988734666,
0.037900000000000045,2dm-1045,2dm-4993,mp-765332,bottom-up,Tc3Cl8,Cl8 Tc3,A3B8,Cl-Tc,2,mp-765332_sub_round2highcri2-static,8,Cm,Cl|Tc,8,Cm,m,monoclinic,spglib,C -2y,0.037900000000000045,-2.6528,-2.6907,False,False,-51.37234202,-4.670212910909091,-43.00954336,-3.9099584872727275,-4.670212910909091,-3.9099584872727275,5.0048525,5.0048525,0.0747511595454542,0.11325814909090859,False,6.792374873061556,6.77391040625509,22.168141557774234,88.25436318537912,88.04270612274284,60.29853689417847,885.3466571452371,
0.0,2dm-1046,2dm-3160,mp-12750,bottom-up,SmPb2,Pb2 Sm1,AB2,Pb-Sm,2,mp-12750_sub_round2highcri2-static,123,P4/mmm,Pb|Sm,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-12.12126947,-4.040423156666667,-6.11979819,-2.03993273,-4.040423156666667,-2.03993273,-8e-06,-8e-06,0.283414155,0.2859883974999997,False,3.841389,3.841389,22.592014,90.0,90.0,90.0,333.3738459868323,
0.0,2dm-1047,2dm-5379,mp-765939,bottom-up,TcI3,I3 Tc1,AB3,I-Tc,2,mp-765939_sub_round2highcri2-static,12,C2/m,I|Tc,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-30.24439771,-3.78054971375,-24.03588819,-3.00448602375,-3.78054971375,-3.00448602375,4.006707,4.006707,,0,False,6.80541824654466,6.805419109093723,21.9424475961781,91.40465071073481,91.40464964094897,119.31667496054114,885.0399131082446,
0.3710000000000001,2dm-1048,2dm-3738,mp-27652,bottom-up,ThF2,F2 Th1,AB2,F-Th,2,mp-27652_sub_round2highcri2-relax,187,P-6m2,F|Th,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.3710000000000001,-0.7633,-1.1343,True,False,-19.83075601,-6.610252003333334,-16.42015876,-5.4733862533333335,-6.610252003333334,-5.4733862533333335,-0.0,-0.0,,0.5760353780555549,False,3.59764137,3.597642035762703,24.529133,90.0,90.0,120.00000403541488,274.946774818011,
0.0,2dm-1049,2dm-3743,mp-23313,bottom-up,BP,B1 P1,AB,B-P,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,B|P,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-22.67678522,-5.669196305,-22.41905477,-5.6047636925,-5.669196305,-5.6047636925,4e-07,4e-07,0.054547000000000345,0.7846408900000004,False,3.16239137,3.16239137,23.942319,90.0,90.0,90.0,239.44040876635998,
0.0,2dm-1050,2dm-5339,mp-8094,bottom-up,Mg2Cd,Cd1 Mg2,AB2,Cd-Mg,2,mp-8094_sub_round2highcri2-static,123,P4/mmm,Cd|Mg,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-3.36616695,-1.12205565,2.759373,0.919791,-1.12205565,0.919791,-3e-07,-3e-07,0.32592075,0.3420121791666666,False,3.190415,3.190415,23.983674,90.0,90.0,90.0,244.12377069563806,
3.0846,2dm-1051,2dm-4444,mvc-13239,bottom-up,HfBr4,Br4 Hf1,AB4,Br-Hf,2,mvc-13239_sub_round2highcri2-static,1,P1,Br|Hf,1,P1,1,triclinic,spglib,P 1,3.0846,-2.0786,-5.1632,False,False,-47.0863945,-4.70863945,-41.31328461,-4.131328461,-4.70863945,-4.131328461,-0.0,-0.0,,0,False,6.591897289943617,7.682354156282109,23.40405362300085,80.59182048670213,109.07241658113645,88.86371895749382,1101.6684507846455,
0.0,2dm-1052,2dm-4396,mp-573810,bottom-up,U2S5,S5 U2,A2B5,S-U,2,mp-573810_sub_round2highcri2-relax,10,P2/m,S|U,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-103.04845579,-7.360603985,-96.33006811,-6.8807191507142855,-7.360603985,-6.8807191507142855,8.8654692,8.8654692,0.03354871714285679,0.03076355928571406,False,3.8463566544579906,5.3416669861749115,33.93505164536553,94.94178865656008,90.01075702464372,90.02688490801434,694.6362120340258,
0.0,2dm-1053,2dm-5724,mp-984703,bottom-up,CeSn5,Ce1 Sn5,AB5,Ce-Sn,2,mp-984703_sub_round2highcri2-static,47,Pmmm,Ce|Sn,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-26.02625037,-4.337708395,-12.76602844,-2.1276714066666664,-4.337708395,-2.1276714066666664,-0.0015609,-0.0015609,0.3593030983333336,0.347895368333333,False,3.268809,6.559065,23.338286,90.0,90.0,90.0,500.380569894848,
0.6440999999999999,2dm-1054,2dm-5106,mp-570858,bottom-up,CuBr,Br1 Cu1,AB,Br-Cu,2,mp-570858_sub_round2highcri2-relax,51,Pmma,Br|Cu,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.6440999999999999,-2.0448,-2.6889,False,False,-11.70176486,-2.925441215,-4.39833101,-1.0995827525,-2.925441215,-1.0995827525,0.0,0.0,0.05909139000000008,0.19275365999999972,False,3.58281418,3.55994127,23.042555,90.0,90.0,90.0,293.89875777491744,
0.0,2dm-6399,2dm-3309,mp-1080586,bottom-up,RhC4,C4 Rh1,AB4,C-Rh,2,mp-1080586_sub_round2highcri2-relax,125,P4/nbm,C|Rh,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-67.44187946,-6.744187945999999,-63.62731236,-6.362731236,-6.744187945999999,-6.362731236,-3.4e-06,-3.4e-06,,2.106590562,False,4.50479597,4.50479597,22.924308,90.0,90.0,90.0,465.2072629304818,
0.09489999999999998,2dm-1056,2dm-5379,mp-765939,bottom-up,ReI3,I3 Re1,AB3,I-Re,2,mp-765939_sub_round2highcri2-static,12,C2/m,I|Re,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.09489999999999998,-1.4678,-1.5627,False,False,-32.67150353,-4.08393794125,-26.69039757,-3.33629969625,-4.08393794125,-3.33629969625,0.0,0.0,,0.2331697070833325,False,6.387460264456993,6.387459792969659,21.895475960271384,92.24449969259321,92.2444969716854,113.93236890403334,814.4138337413656,
0.0,2dm-1057,2dm-5286,mp-604910,bottom-up,TcS,S1 Tc1,AB,S-Tc,2,mp-604910_sub_round2highcri2-relax,129,P4/nmm,S|Tc,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-30.03783773,-7.5094594325,-25.64366187,-6.4109154675,-7.5094594325,-6.4109154675,-0.0,-0.0,0.09652718250000003,0.2013063487500002,False,3.80036485,3.80036485,23.119205,90.0,90.0,90.0,333.9054295963013,
0.0,2dm-1058,2dm-4185,mp-765924,bottom-up,Re2Br5,Br5 Re2,A2B5,Br-Re,2,mp-765924_sub_round2highcri2-relax,13,P2/c,Br|Re,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-59.14468674,-4.2246204814285715,-48.71490304,-3.4796359314285716,-4.2246204814285715,-3.4796359314285716,1.9090222,1.9090222,,0.49431267428571424,False,6.04880753,6.4687570096478115,25.205843932229765,85.55436522933086,90.0,90.0,983.2936361351644,
0.0,2dm-1059,2dm-5106,mp-570858,bottom-up,AuBr,Au1 Br1,AB,Au-Br,2,mp-570858_sub_round2highcri2-static,51,Pmma,Au|Br,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-9.25516331,-2.3137908275,-5.13486887,-1.2837172175,-2.3137908275,-1.2837172175,-7e-07,-7e-07,0.10822153999999995,0.27428709249999983,False,3.95935,3.767053,23.042555,90.0,90.0,90.0,343.68158108218216,
0.0,2dm-1060,2dm-5516,mp-567510,bottom-up,BeSi2,Be1 Si2,AB2,Be-Si,2,mp-567510_sub_round2highcri2-relax,164,P-3m1,Be|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-12.95933597,-4.319778656666666,-11.58308755,-3.8610291833333332,-4.319778656666666,-3.8610291833333332,2.3e-06,2.3e-06,0.1578320966666671,0.5446691483333339,False,2.63836504,2.6383652115002474,24.445951,90.0,90.0,120.00000966901976,147.36940221194232,
0.1271,2dm-1061,2dm-4305,mp-31053,bottom-up,Cu2Se,Cu2 Se1,AB2,Cu-Se,2,mp-31053_sub_round2highcri2-static,4,P2_1,Cu|Se,4,P2_1,2,monoclinic,spglib,P 2yb,0.1271,-3.3388,-3.4659,True,False,-23.88063529,-3.980105881666667,-9.43667812,-1.5727796866666666,-3.980105881666667,-1.5727796866666666,0.0,0.0,0.10744563333333335,0.028483063333332836,False,4.946922,4.951486245346744,22.546195577790325,107.92438184004855,90.0,90.0,525.4556343710718,
0.0,2dm-1062,2dm-3531,mp-2160,bottom-up,S3N2,N2 S3,A2B3,N-S,2,mp-2160_sub_round2highcri2-relax,11,P2_1/m,N|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-49.28586274,-4.928586274,-48.05006124,-4.805006124,-4.928586274,-4.805006124,-4.1e-06,-4.1e-06,,0.4564987876370008,False,2.6434436,10.219343010337363,25.156710781540298,90.01224550536708,90.0,90.0,679.5898317087411,
0.0,2dm-1063,2dm-3652,mp-21055,bottom-up,CeSi2,Ce1 Si2,AB2,Ce-Si,2,mp-21055_sub_round2highcri2-relax,123,P4/mmm,Ce|Si,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-15.9871853,-5.329061766666666,-13.72059003,-4.57353001,-5.329061766666666,-4.57353001,-2.81e-05,-2.81e-05,0.96991899,0.9239885966666668,False,3.92497251,3.92497251,22.585765,90.0,90.0,90.0,347.9429520161562,
0.0,2dm-1064,2dm-3160,mp-12750,bottom-up,SmSi2,Si2 Sm1,AB2,Si-Sm,2,mp-12750_sub_round2highcri2-relax,123,P4/mmm,Si|Sm,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-14.65969782,-4.88656594,-12.53183041,-4.177276803333333,-4.88656594,-4.177276803333333,-0.051407,-0.051407,0.9360379766666673,0.8922854650000005,False,3.97780215,3.97780215,22.592014,90.0,90.0,90.0,357.47140298789134,
0.0,2dm-1065,2dm-4793,mvc-14582,bottom-up,MoBr4,Br4 Mo1,AB4,Br-Mo,2,mvc-14582_sub_round2highcri2-relax,2,P-1,Br|Mo,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-39.13859946,-3.913859946,-32.71958247,-3.2719582469999997,-3.913859946,-3.2719582469999997,4.0008381,4.0008381,0.07681637000000041,0.024507803999999744,False,5.949431075559522,7.216410595920001,23.275352677471943,113.13504812438035,94.15997317089845,90.06114885475534,916.0339473771763,
0.0,2dm-1066,2dm-4342,mp-554340,bottom-up,MoI2,I2 Mo1,AB2,I-Mo,2,mp-554340_sub_round2highcri2-static,166,R-3m,I|Mo,166,R-3m,2/m,trigonal,spglib,"-R 3 2""",0.0,,,False,True,-26.53254282,-4.42209047,-21.10823747,-3.518039578333333,-4.42209047,-3.518039578333333,3.9960661,3.9960661,-0.012819401666666508,0.2113967100000016,False,3.986387,6.920869901883505,21.53185953728233,102.07800452076533,90.0,90.0,580.8981289113773,
0.0,2dm-1067,2dm-4359,mp-341,bottom-up,SnI4,I4 Sn1,AB4,I-Sn,2,mp-341_sub_round2highcri2-relax,123,P4/mmm,I|Sn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-10.65698349,-2.131396698,-6.63716745,-1.32743349,-2.131396698,-1.32743349,-1.56e-05,-1.56e-05,0.19170648999999984,0.26117722374999985,False,6.00407604,6.00407604,23.993582,90.0,90.0,90.0,864.9429362315241,
3.0807,2dm-1068,2dm-3664,mp-25643,bottom-up,Nb2O5,Nb2 O5,A2B5,Nb-O,2,mp-25643_sub_round2highcri2-relax,11,P2_1/m,Nb|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.0807,-3.8564,-6.9371,False,False,-123.20949639,-8.800678313571428,-110.44100575,-7.888643267857143,-8.800678313571428,-7.888643267857143,-0.0,-0.0,,0.16557831285714286,False,3.86999848,10.14736970759383,24.97811949354918,90.34631765609215,90.0,90.0,980.8804611444615,
0.9914000000000001,2dm-1069,2dm-5235,mvc-14464,bottom-up,GeI3,Ge1 I3,AB3,Ge-I,2,mvc-14464_sub_round2highcri2-static,1,P1,Ge|I,1,P1,1,triclinic,spglib,P 1,0.9914000000000001,-2.5034,-3.4948,False,False,-20.12842543,-2.51605317875,-12.8888761,-1.6111095125,-2.51605317875,-1.6111095125,-0.0,-0.0,,0.08735777781250009,False,7.311760675751019,7.353496849618758,24.43844652749869,94.37133893888772,103.79562091908585,56.651520975373735,1063.520602015006,
0.2278,2dm-1070,2dm-5106,mp-570858,bottom-up,CuI,Cu1 I1,AB,Cu-I,2,mp-570858_sub_round2highcri2-relax,51,Pmma,Cu|I,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.2278,-1.8953,-2.1231,False,,,,-3.27552056,-0.81888014,,-0.81888014,2.31e-05,2.31e-05,0.05653030250000002,,False,3.81942626,3.8221713,23.042555,90.0,90.0,90.0,336.38677219758176,
0.0,2dm-1071,2dm-5552,mp-972889,bottom-up,LaSi3,La1 Si3,AB3,La-Si,2,mp-972889_sub_round2highcri2-relax,191,P6/mmm,La|Si,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-18.41596169,-4.6039904225,-16.19988444,-4.04997111,-4.6039904225,-4.04997111,0.0001036,0.0001036,,1.1997409474999996,False,5.80478991,5.804790233814506,20.0,90.0,90.0,120.00000239107563,583.6246861778511,
3.0424,2dm-1072,2dm-3771,mp-1581,bottom-up,Bi2O3,Bi2 O3,A2B3,Bi-O,2,mp-1581_sub_round2highcri2-relax,11,P2_1/m,Bi|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.0424,-0.3752,-3.4176,False,False,-56.39199883,-5.639199883,-45.75593775,-4.575593775,-5.639199883,-4.575593775,0.0,0.0,,0.11367670449999956,False,4.46971672,8.9237804529012,22.279620652029447,107.13416487721211,90.0,90.0,849.2210839907591,
0.0,2dm-1073,2dm-3743,mp-23313,bottom-up,BSb,B1 Sb1,AB,B-Sb,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,B|Sb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-18.01234753,-4.5030868825,-16.6929279,-4.173231975,-4.5030868825,-4.173231975,2.1e-06,2.1e-06,0.06330508000000012,0.9000570516666668,False,3.63070999,3.63070999,23.942319,90.0,90.0,90.0,315.6089666393881,
0.0,2dm-1074,2dm-5075,mp-971787,bottom-up,TaF2,F2 Ta1,AB2,F-Ta,2,mp-971787_sub_round2highcri2-relax,164,P-3m1,F|Ta,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-21.6691726,-7.223057533333333,-18.33977441,-6.1132581366666665,-7.223057533333333,-6.1132581366666665,1.5e-06,1.5e-06,0.05077936999999988,0.552473130000001,False,2.81886386,2.8188640136590086,22.903114,90.0,90.0,119.9999981967917,157.6062375167888,
0.0,2dm-1075,2dm-3766,mp-580941,bottom-up,CuF,Cu1 F1,AB,Cu-F,2,mp-580941_sub_round2highcri2-relax,187,P-6m2,Cu|F,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,False,,,-3.16031657,-1.580158285,,-1.580158285,0.0003446,0.0003446,,,False,3.4678137800000015,3.4678134722381064,20.19552,90.0,90.0,119.9999979361873,210.3280416706331,
1.1919,2dm-6400,2dm-4991,mp-7991,bottom-up,GaP,Ga1 P1,AB,Ga-P,2,mp-7991_sub_round2highcri2-static,187,P-6m2,Ga|P,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.1919,-2.8965,-4.0884,False,False,-8.36569352,-4.18284676,-5.74428017,-2.872140085,-4.18284676,-2.872140085,-0.0,-0.0,,0.4467964499999999,False,3.921752,3.9217529878384743,20.0,90.0,90.0,119.99999166764647,266.39190688352005,
0.0,2dm-1077,2dm-3563,mp-20738,bottom-up,OsC2,C2 Os1,AB2,C-Os,2,mp-20738_sub_round2highcri2-relax,123,P4/mmm,C|Os,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-23.36908077,-7.78969359,-21.13945455,-7.04648485,-7.78969359,-7.04648485,6e-07,6e-07,1.124948756666666,2.0997153099999997,False,2.91043983,2.91043983,22.803662,90.0,90.0,90.0,193.16206764928464,
0.0,2dm-1078,2dm-5286,mp-604910,bottom-up,TcTe,Tc1 Te1,AB,Tc-Te,2,mp-604910_sub_round2highcri2-static,129,P4/nmm,Tc|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-26.71928902,-6.679822255,-21.56569394,-5.391423485,-6.679822255,-5.391423485,-0.0003177,-0.0003177,0.09865382,0.07062373999999938,False,3.944767,3.944767,23.119205,90.0,90.0,90.0,359.7622649973477,
2.2269,2dm-1079,2dm-3521,mp-2632,bottom-up,GaI3,Ga1 I3,AB3,Ga-I,2,mp-2632_sub_round2highcri2-relax,26,Pmc2_1,Ga|I,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,2.2269,-1.9335,-4.1604,False,False,-18.89173068,-2.361466335,-11.49743865,-1.43717983125,-2.361466335,-1.43717983125,0.0,0.0,,0.03554155687500016,False,7.262911,6.8493685,22.61305,90.0,90.0,90.0,1124.9167862878724,
1.7438000000000002,2dm-1080,2dm-3464,mp-22883,bottom-up,CF2,C1 F2,AB2,C-F,2,mp-22883_sub_round2highcri2-static,164,P-3m1,C|F,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.7438000000000002,-5.393,-7.1368,False,False,-10.94666469,-3.6488882300000003,-9.23162664,-3.07720888,-3.6488882300000003,-3.07720888,-0.0,-0.0,1.133005583333333,2.205489425416666,False,2.869997,2.8699964808521976,23.73272,90.0,90.0,119.99999445767189,169.2937707658213,
0.009799999999999809,2dm-1081,2dm-4993,mp-765332,bottom-up,Tc3Br8,Br8 Tc3,A3B8,Br-Tc,2,mp-765332_sub_round2highcri2-static,8,Cm,Br|Tc,8,Cm,m,monoclinic,spglib,C -2y,0.009799999999999809,-2.6566,-2.6664,True,False,-46.77783919,-4.252530835454546,-38.28742927,-3.480675388181818,-4.252530835454546,-3.480675388181818,5.0019346,5.0019346,,0.13622554757575678,False,7.213188734133677,7.218150024381039,22.111049018977234,84.89949370984242,85.7981314019684,61.875513359028666,1010.6350743320596,
1.8285999999999998,2dm-1082,2dm-3775,mp-557835,bottom-up,BBr,B1 Br1,AB,B-Br,2,mp-557835_sub_round2highcri2-relax,99,P4mm,B|Br,99,P4mm,4mm,tetragonal,spglib,P 4 -2,1.8285999999999998,-3.4814,-5.31,False,False,,,-5.13380956,-2.56690478,,-2.56690478,-0.0,-0.0,0.11603864249999996,,False,3.93679478,3.93679478,22.485034,90.0,90.0,90.0,348.48099729320234,
0.3305,2dm-1083,2dm-4912,mp-9996,bottom-up,Sb2Pb,Pb1 Sb2,AB2,Pb-Sb,2,mp-9996_sub_round2highcri2-relax,26,Pmc2_1,Pb|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.3305,-1.1133,-1.4438,False,False,-45.76364045,-3.8136367041666666,-32.45688371,-2.7047403091666666,-3.8136367041666666,-2.7047403091666666,0.0,0.0,,0.17655755916666704,False,4.40983949,11.78018395,25.607718,90.0,90.0,90.0,1330.2881820075688,
1.8885,2dm-1084,2dm-3756,mp-21405,bottom-up,BS,B1 S1,AB,B-S,2,mp-21405_sub_round2highcri2-static,12,C2/m,B|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.8885,-1.2995,-3.188,True,False,-22.72911014,-5.682277535,-22.57888142,-5.644720355,-5.682277535,-5.644720355,-0.0,-0.0,0.05442569875000025,0.0784358549305555,False,3.059413484439297,3.976745555505029,23.46528636802641,72.49128758377806,78.39896404153176,67.37862908754123,250.13326960307296,
0.0,2dm-1085,2dm-3279,mp-1245,bottom-up,Ba2P,Ba2 P1,AB2,Ba-P,2,mp-1245_sub_round2highcri2-relax,164,P-3m1,Ba|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-11.23845221,-3.746150736666667,-8.7607088,-2.9202362666666666,-3.746150736666667,-2.9202362666666666,0.7904634,0.7904634,0.21726128666666655,0.1597822914583329,False,4.59256632,4.592566888970315,25.233874,90.0,90.0,120.00000310465755,460.91991719181016,
0.0,2dm-1086,2dm-3665,mp-1892,bottom-up,Be2Sb,Be2 Sb1,AB2,Be-Sb,2,mp-1892_sub_round2highcri2-relax,191,P6/mmm,Be|Sb,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-8.79243874,-2.9308129133333334,-6.64194661,-2.2139822033333334,-2.9308129133333334,-2.2139822033333334,1.96e-05,1.96e-05,0.42490862333333324,0.940181135,False,4.29305784,4.293058325531999,23.013137,90.0,90.0,119.99999625878158,367.31612960776863,
1.4307,2dm-1087,2dm-5050,mp-850131,bottom-up,Te2Pt,Pt1 Te2,AB2,Pt-Te,2,mp-850131_sub_round2highcri2-relax,14,P2_1/c,Pt|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.4307,-1.6398,-3.0705,False,False,-26.14402186,-4.357336976666667,-20.45692982,-3.409488303333333,-4.357336976666667,-3.409488303333333,0.0,0.0,0.19389165500000027,0.15695747999999998,False,6.0322774535716785,6.394606343294635,21.103261178202587,75.72900958914074,89.91770253319991,90.00236426527317,788.9164827748149,
0.0,2dm-1088,2dm-4948,mp-569610,bottom-up,RhCl2,Cl2 Rh1,AB2,Cl-Rh,2,mp-569610_sub_round2highcri2-static,164,P-3m1,Cl|Rh,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-11.85519344,-3.951731146666667,-8.89360824,-2.9645360800000002,-3.951731146666667,-2.9645360800000002,1.0007012,1.0007012,0.08355882666666625,0.28119791888888823,False,3.600318,3.6003186301616417,23.069546,90.0,90.0,120.00001258607797,258.9711730451715,
0.0,2dm-1089,2dm-3189,mp-1334,bottom-up,La2Pb,La2 Pb1,AB2,La-Pb,2,mp-1334_sub_round2highcri2-relax,164,P-3m1,La|Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-13.0397645,-4.346588166666667,-8.38219286,-2.7940642866666665,-4.346588166666667,-2.7940642866666665,0.3796217,0.3796217,,0.67613796875,False,4.35342434,4.353423706161649,22.695846,90.0,90.0,120.00000481625632,372.51084884975876,
0.2214999999999998,2dm-1090,2dm-3561,mp-19921,bottom-up,CO,C1 O1,AB,C-O,2,mp-19921_sub_round2highcri2-relax,129,P4/nmm,C|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.2214999999999998,-4.3987,-4.6202,False,False,-20.62440452,-5.15610113,-19.57880101,-4.8947002525,-5.15610113,-4.8947002525,-0.0,-0.0,,2.9104038162500006,False,3.1246571,3.1246571,22.379159,90.0,90.0,90.0,218.49851590559382,
0.0,2dm-1091,2dm-5281,mp-765921,bottom-up,ReI4,I4 Re1,AB4,I-Re,2,mp-765921_sub_round2highcri2-relax,14,P2_1/c,I|Re,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-35.59642553,-3.5596425529999998,-28.94656782,-2.8946567819999998,-3.5596425529999998,-2.8946567819999998,1.6321696,1.6321696,,0.19785541366666592,False,6.13322149,7.600963607220743,23.10649319497588,96.12496737917114,90.0,90.0,1071.0385102937303,
0.0,2dm-1092,2dm-5299,mp-981551,bottom-up,PrSi5,Pr1 Si5,AB5,Pr-Si,2,mp-981551_sub_round2highcri2-relax,47,Pmmm,Pr|Si,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-29.95660138,-4.992766896666667,-27.26107095,-4.543511825,-4.992766896666667,-4.543511825,1.85e-05,1.85e-05,0.5492491266666661,0.6258983474999997,False,3.49337988,6.60722035,23.394498,90.0,90.0,90.0,539.9808222404024,
0.005300000000000082,2dm-1093,,mp-20050,bottom-up,TlSb3,Sb3 Tl1,AB3,Sb-Tl,2,mp-20050_sub_round2highcri2-static,164,P-3m1,Sb|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.005300000000000082,-2.4802,-2.4855,False,False,-27.26635581,-3.40829447625,-18.79641078,-2.3495513475,-3.40829447625,-2.3495513475,-0.0,-0.0,0.3813049150000003,0.2831292319047618,False,8.844396,8.844396831575628,21.198253,90.0,90.0,120.00000437013045,1436.041806874987,
1.6188999999999996,2dm-1094,2dm-3709,mp-1880,bottom-up,AsI3,As1 I3,AB3,As-I,2,mp-1880_sub_round2highcri2-static,31,Pmn2_1,As|I,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.6188999999999996,-2.5726,-4.1915,False,False,-19.59967591,-2.44995948875,-16.47072154,-2.0588401925,-2.44995948875,-2.0588401925,0.0,0.0,0.12945789375000016,0.05323115125000033,False,7.065302,8.214036,23.123083,90.0,90.0,90.0,1341.9399127219906,
0.0,2dm-1095,2dm-3371,mp-1229,bottom-up,AgCl2,Ag1 Cl2,AB2,Ag-Cl,2,mp-1229_sub_round2highcri2-relax,14,P2_1/c,Ag|Cl,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-14.9274674,-2.487911233333333,-9.17496464,-1.5291607733333334,-2.487911233333333,-1.5291607733333334,2.0030928,2.0030928,0.10154433000000007,0,False,3.95400219,6.517193087913107,21.631560569088286,112.17645546460832,90.0,90.0,516.1886126468229,
4.516299999999999,2dm-1096,2dm-4402,mp-570610,bottom-up,ZnCl2,Cl2 Zn1,AB2,Cl-Zn,2,mp-570610_sub_round2highcri2-relax,164,P-3m1,Cl|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",4.516299999999999,-1.4107,-5.927,False,False,-8.18918804,-2.7297293466666663,-5.15439553,-1.7181318433333335,-2.7297293466666663,-1.7181318433333335,-0.0,-0.0,,0.068784326666667,False,3.57665462,3.576653901061989,23.451494,90.0,90.0,119.99999740051571,259.80953153319354,
0.0,2dm-1097,2dm-5163,mvc-13941,bottom-up,RhI4,I4 Rh1,AB4,I-Rh,2,mvc-13941_sub_round2highcri2-relax,14,P2_1/c,I|Rh,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-28.02803492,-2.802803492,-20.58133975,-2.058133975,-2.802803492,-2.058133975,1.5e-06,1.5e-06,,0,False,6.750068598531259,6.882770260460662,23.503952711912028,63.717940215799416,90.01517461577643,90.00620608815143,979.0914337711603,
0.0,2dm-1098,2dm-5485,mp-20311,bottom-up,TeOs,Os1 Te1,AB,Os-Te,2,mp-20311_sub_round2highcri2-relax,129,P4/nmm,Os|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-27.27801228,-6.81950307,-21.7776717,-5.444417925,-6.81950307,-5.444417925,1.1e-06,1.1e-06,,0.4166473931250012,False,4.09117892,4.09117892,22.77902,90.0,90.0,90.0,381.26942709514856,
2.4650999999999996,2dm-1099,,mp-558134,bottom-up,AlCl,Al1 Cl1,AB,Al-Cl,2,mp-558134_sub_round2highcri2-relax,39,Aem2,Al|Cl,39,Aem2,mm2,orthorhombic,spglib,A 2 -2c,2.4650999999999996,-1.0898,-3.5549,False,False,-24.84320995,-3.10540124375,-22.54121147,-2.81765143375,-3.10540124375,-2.81765143375,-0.0,-0.0,0.08173993874999974,0.6953844854166666,False,6.01551501,6.00204526,23.140016,90.0,90.0,90.0,835.4793798568808,
0.0,2dm-1100,2dm-5083,mp-995193,bottom-up,HPb3,H1 Pb3,AB3,H-Pb,2,mp-995193_sub_round2highcri2-relax,164,P-3m1,H|Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-25.84451391,-3.23056423875,-13.19071438,-1.6488392975,-3.23056423875,-1.6488392975,-8.4e-06,-8.4e-06,0.06270749500000017,0.3656651065950003,False,4.96599648,4.9659965249389835,30.11045,90.0,90.0,120.00000636189836,643.0735817954732,
3.6847000000000003,2dm-1101,2dm-4487,mp-570997,bottom-up,FeF3,F3 Fe1,AB3,F-Fe,2,mp-570997_sub_round2highcri2-relax,162,P-31m,F|Fe,162,P-31m,-3m,trigonal,spglib,-P 3 2,3.6847000000000003,-4.8931,-8.5778,False,False,-41.56164097,-5.19520512125,-29.98284318,-3.7478553975,-5.19520512125,-3.7478553975,9.9988704,9.9988704,,0.07574766499999974,True,5.256393831999636,5.256633314139484,22.681606053917726,90.00773858347968,89.98452212839513,119.9984999135281,542.7584125791498,
0.0,2dm-1102,2dm-3665,mp-1892,bottom-up,Be2P,Be2 P1,AB2,Be-P,2,mp-1892_sub_round2highcri2-relax,164,P-3m1,Be|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-11.27858898,-3.75952966,-9.76216227,-3.25405409,-3.75952966,-3.25405409,3.34e-05,3.34e-05,,0.7318835508333326,False,3.7043972,3.7043973031367465,23.013137,90.0,90.0,119.99999907900374,273.4900717829678,
0.0,2dm-1103,2dm-5281,mp-765921,bottom-up,TcBr4,Br4 Tc1,AB4,Br-Tc,2,mp-765921_sub_round2highcri2-relax,14,P2_1/c,Br|Tc,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-36.96237824,-3.696237824,-30.42914765,-3.042914765,-3.696237824,-3.042914765,5.5972194,5.5972194,,0.08307299175000038,False,5.92623717,7.100476177745479,23.053826033429758,93.88485793715584,90.0,90.0,967.8553444183292,
0.5033000000000003,2dm-1104,2dm-4063,mp-9889,bottom-up,TlTe,Te1 Tl1,AB,Te-Tl,2,mp-9889_sub_round2highcri2-relax,164,P-3m1,Te|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.5033000000000003,-1.7308,-2.2341,False,False,-11.30437565,-2.8260939125,-6.09444839,-1.5236120975,-2.8260939125,-1.5236120975,0.0,0.0,0.0999867324999999,0.16630917687500002,False,4.49475291,4.4947518214645,24.623155,90.0,90.0,119.99998600591591,430.81015433922056,
0.0,2dm-1105,2dm-5830,mp-569581,bottom-up,PdN2,N2 Pd1,AB2,N-Pd,2,mp-569581_sub_round2highcri2-static,164,P-3m1,N|Pd,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-48.33489308,-5.370543675555556,-40.97781323,-4.553090358888889,-5.370543675555556,-4.553090358888889,1.1137218,1.1137218,0.1819730055555553,1.6586438295244434,False,5.684542,5.684542189763834,22.860006,90.0,90.0,119.9999988957181,639.7318161468642,
2.6625,2dm-1106,2dm-5856,mp-775847,bottom-up,Ta2O5,O5 Ta2,A2B5,O-Ta,2,mp-775847_sub_round2highcri2-relax,31,Pmn2_1,O|Ta,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.6625,-3.8431,-6.5056,False,False,-134.66682452,-9.619058894285715,-123.26851989,-8.804894277857143,-9.619058894285715,-8.804894277857143,0.0,0.0,,0.1469267228571436,False,7.07120797,3.87382873,26.154974,90.0,90.0,90.0,716.4540116623506,
0.0,2dm-1107,2dm-5106,mp-570858,bottom-up,AuI,Au1 I1,AB,Au-I,2,mp-570858_sub_round2highcri2-relax,51,Pmma,Au|I,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-8.83461784,-2.20865446,-4.63634913,-1.1590872825,-2.20865446,-1.1590872825,-3.9e-06,-3.9e-06,0.08885161250000007,0.26361969249999984,False,4.12152933,3.99135735,23.042555,90.0,90.0,90.0,379.0614677179737,
0.0,2dm-1108,2dm-3563,mp-20738,bottom-up,RuPb2,Pb2 Ru1,AB2,Pb-Ru,2,mp-20738_sub_round2highcri2-static,123,P4/mmm,Pb|Ru,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-15.59233531,-5.197445103333333,-9.07369646,-3.024565486666667,-5.197445103333333,-3.024565486666667,0.0,0.0,0.14471022666666622,0.3713792516666672,False,3.294082,3.294082,22.803662,90.0,90.0,90.0,247.4419941530348,
0.0,2dm-1109,2dm-5517,mp-7655,bottom-up,BeC2,Be1 C2,AB2,Be-C,2,mp-7655_sub_round2highcri2-static,164,P-3m1,Be|C,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-14.46411103,-4.821370343333333,-13.89586243,-4.631954143333333,-4.821370343333333,-4.631954143333333,0.0024364,0.0024364,1.9288990366666665,2.6909719245833337,False,2.16649,2.1664896734695045,24.664279,90.0,90.0,120.0000049857344,100.25645551363748,
0.0,2dm-1110,2dm-5086,mp-7715,bottom-up,CuI2,Cu1 I2,AB2,Cu-I,2,mp-7715_sub_round2highcri2-static,12,C2/m,Cu|I,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-14.47923352,-2.4132055866666664,-6.40554656,-1.0675910933333335,-2.4132055866666664,-1.0675910933333335,0.0798451,0.0798451,0.06954696166666663,0.0700613450000005,False,4.016653,6.5608574690862635,21.52132465084173,110.4538820156043,90.0,90.0,531.3884127856956,
0.32830000000000015,2dm-1111,2dm-3805,mp-28214,bottom-up,HfI3,Hf1 I3,AB3,Hf-I,2,mp-28214_sub_round2highcri2-relax,2,P-1,Hf|I,2,P-1,-1,triclinic,spglib,-P 1,0.32830000000000015,-0.9853,-1.3136,False,False,-35.57217602,-4.4465220025,-30.28690471,-3.78586308875,-4.4465220025,-3.78586308875,-0.0,-0.0,0.08821098874999977,0.06639207250000023,False,6.902984739307841,6.89647094877596,24.624688733849197,56.84624552068231,63.148471096988416,62.11977758900127,836.5656036821306,
4.2271,2dm-1112,2dm-4717,mp-30031,bottom-up,BeBr2,Be1 Br2,AB2,Be-Br,2,mp-30031_sub_round2highcri2-relax,164,P-3m1,Be|Br,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",4.2271,-0.4529,-4.68,False,False,-9.27480387,-3.09160129,-8.07635606,-2.692118686666667,-3.09160129,-2.692118686666667,0.0,0.0,0.06754575999999979,0.288639705,False,3.49163097,3.491630646498595,23.529845,90.0,90.0,120.0000029701146,248.43130382887844,
0.0,2dm-1113,2dm-4891,mp-973147,bottom-up,Sr5La,La1 Sr5,AB5,La-Sr,2,mp-973147_sub_round2highcri2-static,1,P1,La|Sr,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-11.44859297,-1.9080988283333333,-2.89217302,-0.4820288366666667,-1.9080988283333333,-0.4820288366666667,-0.649264,-0.649264,0.2618873699999999,0.32151964,False,4.057222974621557,7.882645414060562,25.327940946743773,80.52157899520624,83.25423534484209,75.2591854110793,770.2457171936118,
0.0,2dm-1114,2dm-3563,mp-20738,bottom-up,Sn2Ru,Ru1 Sn2,AB2,Ru-Sn,2,mp-20738_sub_round2highcri2-static,123,P4/mmm,Ru|Sn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-16.85876967,-5.61958989,-10.00431471,-3.3347715699999996,-5.61958989,-3.3347715699999996,1.4e-06,1.4e-06,0.2922037666666668,0.34144074850000017,False,3.146607,3.146607,22.803662,90.0,90.0,90.0,225.78214992244997,
1.0722,2dm-1115,2dm-3017,mp-13682,bottom-up,NiSe2,Ni1 Se2,AB2,Ni-Se,2,mp-13682_sub_round2highcri2-relax,14,P2_1/c,Ni|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.0722,-2.4924,-3.5646,False,False,-26.60793187,-4.434655311666667,-18.69320747,-3.1155345783333335,-4.434655311666667,-3.1155345783333335,0.0,0.0,0.21161802666666674,0.05749000833333273,False,5.43710329,5.682165558925053,21.282412966565104,93.06733160143088,90.0,90.0,656.567968720005,
0.0,2dm-1116,2dm-5120,mp-30428,bottom-up,BeAg,Ag1 Be1,AB,Ag-Be,2,mp-30428_sub_round2highcri2-relax,191,P6/mmm,Ag|Be,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-8.78480161,-2.1962004025,-2.81455203,-0.7036380075,-2.1962004025,-0.7036380075,-5.44e-05,-5.44e-05,0.6297245449999999,1.0909723850000002,False,4.40570873,4.405708333669325,24.159589,90.0,90.0,119.99999554250503,406.11751246599795,
1.7240000000000002,2dm-1117,2dm-3681,mp-25469,bottom-up,TlBr3,Br3 Tl1,AB3,Br-Tl,2,mp-25469_sub_round2highcri2-static,12,C2/m,Br|Tl,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.7240000000000002,-3.4417,-5.1657,False,False,-18.35949834,-2.2949372925,-12.12787474,-1.5159843425,-2.2949372925,-1.5159843425,0.0,0.0,0.08100288,0.012597276250000178,False,6.912535304799825,6.91253625444301,22.727347336160218,94.95309995911596,94.95310177344341,119.99359964494555,926.4243026209199,
0.32020000000000026,2dm-1118,2dm-3642,mp-27356,bottom-up,BiO2,Bi1 O2,AB2,Bi-O,2,mp-27356_sub_round2highcri2-static,59,Pmmn,Bi|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.32020000000000026,-3.7102,-4.0304,False,False,-65.50705667,-5.458921389166666,-54.28539559,-4.523782965833333,-5.458921389166666,-4.523782965833333,-0.0,-0.0,,0.13622137583333327,False,6.900401,3.323416,25.995831,90.0,90.0,90.0,596.1598730622345,
1.8506999999999998,2dm-1119,2dm-3709,mp-1880,bottom-up,PI3,I3 P1,AB3,I-P,2,mp-1880_sub_round2highcri2-relax,31,Pmn2_1,I|P,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.8506999999999998,-2.2362,-4.0869,False,False,-20.20702557,-2.52587819625,-17.6170493,-2.2021311625,-2.52587819625,-2.2021311625,0.0,0.0,0.0856750587499997,0.024286223750000335,False,6.83974626,8.46450777,23.123083,90.0,90.0,90.0,1338.712864131449,
5.5297,2dm-1120,2dm-3669,mp-20878,bottom-up,CO,C1 O1,AB,C-O,2,mp-20878_sub_round2highcri2-relax,67,Cmme,C|O,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,5.5297,-2.3384,-7.8681,False,False,-58.97930056,-7.37241257,-57.03146231,-7.12893278875,-7.37241257,-7.12893278875,0.0,0.0,0.03503293874999969,0.6940923762500004,False,5.0420778,4.62945917,22.719659,90.0,90.0,90.0,530.3244002826633,
0.0,2dm-1121,2dm-5106,mp-570858,bottom-up,AuF,Au1 F1,AB,Au-F,2,mp-570858_sub_round2highcri2-static,51,Pmma,Au|F,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-11.79076811,-2.9476920275,-6.54643862,-1.636609655,-2.9476920275,-1.636609655,2.15e-05,2.15e-05,0.13520745999999995,0.29336999750000015,False,2.810088,3.32637,23.042555,90.0,90.0,90.0,215.3878039573369,
0.09629999999999983,2dm-1122,2dm-4014,mp-765923,bottom-up,Tc2Cl7,Cl7 Tc2,A2B7,Cl-Tc,2,mp-765923_sub_round2highcri2-relax,13,P2/c,Cl|Tc,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.09629999999999983,-3.7867,-3.883,False,False,-78.61717915,-4.367621063888889,-66.07240905,-3.670689391666667,-4.367621063888889,-3.670689391666667,9.9991126,9.9991126,,0.024794413611111565,False,5.9922427845689965,11.982844473896376,23.69029,90.0,90.0,104.49006890518503,1646.9512833801837,
1.9693,2dm-1123,2dm-3796,mp-866066,bottom-up,Ga2Se3,Ga2 Se3,A2B3,Ga-Se,2,mp-866066_sub_round2highcri2-static,189,P-62m,Ga|Se,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,1.9693,-2.7731,-4.7424,True,False,-18.50184601,-3.700369202,-12.32654844,-2.465309688,-3.700369202,-2.465309688,-0.0,-0.0,,0.19105575200000002,False,6.687709,6.687709347758842,20.011829,90.0,90.0,120.0000032262114,775.1257390441743,
3.8549999999999995,2dm-1124,2dm-4713,mp-567279,bottom-up,CdF2,Cd1 F2,AB2,Cd-F,2,mp-567279_sub_round2highcri2-static,115,P-4m2,Cd|F,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,3.8549999999999995,-4.0185,-7.8735,False,False,-10.54085276,-3.513617586666667,-6.22512225,-2.07504075,-3.513617586666667,-2.07504075,-0.0,-0.0,,0.24096670999999947,False,3.751026,3.751026,22.741369,90.0,90.0,90.0,319.97552033624834,
0.0,2dm-1125,2dm-4715,mp-665,bottom-up,CS2,C1 S2,AB2,C-S,2,mp-665_sub_round2highcri2-static,164,P-3m1,C|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-13.0750827,-4.3583609,-12.98545894,-4.328486313333333,-4.3583609,-4.328486313333333,-9e-07,-9e-07,0.07063571333333307,1.4226782964285727,False,2.934751,2.934750453445744,23.192892,90.0,90.0,120.00001743235354,172.9927484834938,
2.7868999999999997,2dm-1126,2dm-3099,mp-10009,bottom-up,BS,B1 S1,AB,B-S,2,mp-10009_sub_round2highcri2-static,187,P-6m2,B|S,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,2.7868999999999997,-0.3894,-3.1763,False,False,-23.20382333,-5.8009558325,-23.18357221,-5.7958930525,-5.8009558325,-5.7958930525,0.0,0.0,0.04433597500000008,0,False,3.042097,3.0420970051084826,25.019273,90.0,90.0,120.00001081844142,200.51708694615076,
2.917,2dm-1127,2dm-3709,mp-1880,bottom-up,BiCl3,Bi1 Cl3,AB3,Bi-Cl,2,mp-1880_sub_round2highcri2-relax,59,Pmmn,Bi|Cl,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.917,-2.4749,-5.3919,False,False,-26.3553071,-3.2944133875,-20.97517731,-2.62189716375,-3.2944133875,-2.62189716375,-0.0,-0.0,0.010181624999999972,0,False,3.93376165,8.57890962,23.123083,90.0,90.0,90.0,780.3435996947901,
0.026300000000000434,2dm-1128,,mp-14107,bottom-up,NpBr3,Br3 Np1,AB3,Br-Np,2,mp-14107_sub_round2highcri2-relax,187,P-6m2,Br|Np,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.026300000000000434,-3.756,-3.7823,False,False,-21.73745845,-5.4343646125,-18.48475667,-4.6211891675,-5.4343646125,-4.6211891675,4.0024158,4.0024158,,0.35802129375000025,False,5.04178556,5.041786955995479,24.79164,90.0,90.0,120.00000396294196,545.7638071594477,
0.0,2dm-1129,2dm-3380,mp-12693,bottom-up,Sr2Co,Co1 Sr2,AB2,Co-Sr,2,mp-12693_sub_round2highcri2-relax,123,P4/mmm,Co|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-8.67995546,-2.893318486666667,-4.02433645,-1.3414454833333334,-2.893318486666667,-1.3414454833333334,0.0854985,0.0854985,0.21273011000000008,0.6006563133333334,False,3.65755784,3.65755784,25.01765,90.0,90.0,90.0,334.6793507467161,
0.0,2dm-1130,2dm-5830,mp-569581,bottom-up,NiN2,N2 Ni1,AB2,N-Ni,2,mp-569581_sub_round2highcri2-static,164,P-3m1,N|Ni,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-53.63386157,-5.959317952222222,-42.99346865,-4.777052072222222,-5.959317952222222,-4.777052072222222,0.0990226,0.0990226,,1.296771686455556,False,5.231639000000095,5.231638143713783,22.860006,90.0,90.0,120.00000078554501,541.8541881133267,
0.0,2dm-1131,2dm-3758,mp-2294,bottom-up,In3Co,Co1 In3,AB3,Co-In,2,mp-2294_sub_round2highcri2-relax,187,P-6m2,Co|In,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-12.77882159,-3.1947053975,-4.01633948,-1.00408487,-3.1947053975,-1.00408487,-1.7e-06,-1.7e-06,0.46129199874999993,0.657754851875,False,4.29099342,4.2909928144820935,25.130912,90.0,90.0,120.000004668004,400.73243609244594,
3.4429000000000003,2dm-1132,2dm-4444,mvc-13239,bottom-up,ZrCl4,Cl4 Zr1,AB4,Cl-Zr,2,mvc-13239_sub_round2highcri2-relax,2,P-1,Cl|Zr,2,P-1,-1,triclinic,spglib,-P 1,3.4429000000000003,-2.509,-5.9519,False,False,-49.5195284,-4.95195284,-43.61602137,-4.361602137,-4.95195284,-4.361602137,-0.0,-0.0,,0.012122559000000699,False,6.292577751380059,7.263708105927927,23.092184760868705,105.845775046586,106.8882627636111,89.47944724041349,968.7541114356145,
0.0,2dm-1133,2dm-3525,mp-20662,bottom-up,PdC4,C4 Pd1,AB4,C-Pd,2,mp-20662_sub_round2highcri2-static,191,P6/mmm,C|Pd,191,P6/mmm,mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-81.51218836,-8.151218836,-78.00174478,-7.800174478,-8.151218836,-7.800174478,-0.0011112,-0.0011112,-0.8036845059999989,0.26468237799999983,False,2.500583,4.325363,22.903963,90.0,90.0,90.0,247.7276419011707,
0.07869999999999999,2dm-1134,,mp-20050,bottom-up,GaBi3,Bi3 Ga1,AB3,Bi-Ga,2,mp-20050_sub_round2highcri2-relax,164,P-3m1,Bi|Ga,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.07869999999999999,-2.556,-2.6347,True,False,-27.16041097,-3.39505137125,-10.595642,-1.32445525,-3.39505137125,-1.32445525,0.0,0.0,,0.28794068999999967,False,8.79533208,8.795332003226967,21.198253,90.0,90.0,120.00000781085942,1420.153040158065,
2.3498000000000006,2dm-1135,2dm-3709,mp-1880,bottom-up,BiBr3,Bi1 Br3,AB3,Bi-Br,2,mp-1880_sub_round2highcri2-relax,31,Pmn2_1,Bi|Br,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.3498000000000006,-2.8909,-5.2407,False,False,-23.00143566,-2.8751794575,-17.0306193,-2.1288274125,-2.8751794575,-2.1288274125,-0.0,-0.0,0.12386633499999977,0.09616760375000011,False,6.21347431,7.99620662,23.123083,90.0,90.0,90.0,1148.8524448420615,
0.0,2dm-1136,2dm-5163,mvc-13941,bottom-up,RhCl4,Cl4 Rh1,AB4,Cl-Rh,2,mvc-13941_sub_round2highcri2-relax,14,P2_1/c,Cl|Rh,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-33.15676058,-3.3156760579999998,-26.10847768,-2.610847768,-3.3156760579999998,-2.610847768,0.1765876,0.1765876,,0.00902983534800006,False,5.799512397507065,6.083835886769316,22.941086180672933,69.32215759467354,89.83505652512943,90.02933527564495,757.2892697102053,
2.5980000000000003,2dm-1138,2dm-5155,mp-542812,bottom-up,BSe,B1 Se1,AB,B-Se,2,mp-542812_sub_round2highcri2-relax,2,P-1,B|Se,2,P-1,-1,triclinic,spglib,-P 1,2.5980000000000003,-0.7085,-3.3065,False,False,-63.14789999,-5.262324999166666,-61.52006597,-5.126672164166666,-5.262324999166666,-5.126672164166666,-0.0,-0.0,0.051118096666667334,0,False,3.2662291554820957,9.449090701290608,25.59472803513868,76.53355202856487,81.7422017135459,80.06854167425624,752.2711689390777,
0.0,2dm-1139,2dm-4695,mp-540884,bottom-up,ScF,F1 Sc1,AB,F-Sc,2,mp-540884_sub_round2highcri2-static,164,P-3m1,F|Sc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-26.3780212,-6.5945053,-20.51277382,-5.128193455,-6.5945053,-5.128193455,1.4673644,1.4673644,0.060564365000000286,0.16279430666666705,False,3.24989,3.2498892406211324,26.270831,90.0,90.0,119.9999873720576,240.29333178790912,
0.0,2dm-1140,2dm-4563,mp-692,bottom-up,Tb2Pb,Pb1 Tb2,AB2,Pb-Tb,2,mp-692_sub_round2highcri2-static,164,P-3m1,Pb|Tb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-12.15327478,-4.051091593333333,-6.2055314,-2.0685104666666665,-4.051091593333333,-2.0685104666666665,0.1081277,0.1081277,0.5560568666666668,0.7596843368518522,False,3.520592,3.5205919061572586,22.71677,90.0,90.0,120.00000088175312,243.8420454758434,
1.3279999999999998,2dm-1141,2dm-3743,mp-23313,bottom-up,GaN,Ga1 N1,AB,Ga-N,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,Ga|N,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.3279999999999998,-3.3265,-4.6545,False,False,-21.53812356,-5.38453089,-16.12371575,-4.0309289375,-5.38453089,-4.0309289375,-0.0,-0.0,0.1288151150000001,0.7729231500000004,False,3.77953361,3.77953361,23.942319,90.0,90.0,90.0,342.0130175838469,
1.1730999999999998,2dm-1142,2dm-5867,mp-28572,bottom-up,YF2,F2 Y1,AB2,F-Y,2,mp-28572_sub_round2highcri2-static,187,P-6m2,F|Y,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.1730999999999998,-1.8384,-3.0115,False,False,-20.00648272,-6.668827573333334,-16.64995227,-5.54998409,-6.668827573333334,-5.54998409,1.0073988,1.0073988,0.06142820166666674,0.38803135361110996,False,3.403632,3.4036313269825507,23.825805,90.0,90.0,120.00000654102534,239.03599102395697,
1.2335000000000003,2dm-1143,2dm-3977,mp-938,bottom-up,CS,C1 S1,AB,C-S,2,mp-938_sub_round2highcri2-relax,156,P3m1,C|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.2335000000000003,-3.0575,-4.291,False,False,-10.41600469,-5.208002345,-10.31231274,-5.15615637,-5.208002345,-5.15615637,0.0,0.0,0.11857753000000049,1.4338325479464293,False,2.82399116,2.8239913984837535,21.478674,90.0,90.0,119.99999720644371,148.3422332139736,
0.4204999999999999,2dm-1144,,mp-20050,bottom-up,TlN3,N3 Tl1,AB3,N-Tl,2,mp-20050_sub_round2highcri2-relax,164,P-3m1,N|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.4204999999999999,-1.8688,-2.2893,False,False,-48.95818731,-6.11977341375,-43.05912112,-5.38239014,-6.11977341375,-5.38239014,1.9995471,1.9995471,0.0069278400000003515,0.4363826657150005,False,5.95235518,5.952355060291132,21.198253,90.0,90.0,120.0000006652724,650.4416861005602,
0.0,2dm-1145,2dm-3719,mp-2706,bottom-up,PbI4,I4 Pb1,AB4,I-Pb,2,mp-2706_sub_round2highcri2-static,123,P4/mmm,I|Pb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-9.85773555,-1.97154711,-6.03326525,-1.2066530500000001,-1.97154711,-1.2066530500000001,0.5673908,0.5673908,,0.38963196849999937,False,6.176296994324107,6.174574,23.81830364218806,90.0,90.21924940563031,90.0,908.3282448921653,
0.7510999999999997,2dm-1146,2dm-3743,mp-23313,bottom-up,AlAs,Al1 As1,AB,Al-As,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,Al|As,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.7510999999999997,-2.7406,-3.4917,True,False,-17.85111035,-4.4627775875,-16.16392373,-4.0409809325,-4.4627775875,-4.0409809325,0.0,0.0,0.0877248125000003,0.22424602250000003,False,4.03789596,4.03789596,23.942319,90.0,90.0,90.0,390.3700249599713,
0.0,2dm-1147,2dm-3525,mp-20662,bottom-up,Si4Pd,Pd1 Si4,AB4,Pd-Si,2,mp-20662_sub_round2highcri2-static,125,P4/nbm,Pd|Si,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-50.66446394,-5.066446394,-44.33211534,-4.433211534,-5.066446394,-4.433211534,-2e-06,-2e-06,0.3637754209999997,0.5251559674999999,False,5.945073,5.945513,22.903963,90.0,90.0,90.0,809.575129904986,
1.2399,2dm-6401,2dm-4991,mp-7991,bottom-up,AlAs,Al1 As1,AB,Al-As,2,mp-7991_sub_round2highcri2-relax,187,P-6m2,Al|As,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.2399,-2.5004,-3.7403,False,False,-8.33498071,-4.167490355,-7.5308044,-3.7654022,-4.167490355,-3.7654022,-0.0,-0.0,,0.5195332549999998,False,4.09078404,4.090784700635404,20.0,90.0,90.0,119.99998703495046,289.85037062848005,
0.0,2dm-1149,2dm-4185,mp-765924,bottom-up,Re2Cl5,Cl5 Re2,A2B5,Cl-Re,2,mp-765924_sub_round2highcri2-relax,13,P2/c,Cl|Re,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-67.08280862,-4.791629187142857,-56.49074306,-4.035053075714286,-4.791629187142857,-4.035053075714286,-2.19e-05,-2.19e-05,,0.7227883649999995,False,5.80055685,6.336927016420726,27.119628328584373,61.67801299796101,90.0,90.0,877.527102547612,
0.0,2dm-1150,2dm-3640,mp-23194,bottom-up,YF2,F2 Y1,AB2,F-Y,2,mp-23194_sub_round2highcri2-relax,123,P4/mmm,F|Y,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-19.43008928,-6.476696426666667,-16.19628162,-5.3987605400000005,-6.476696426666667,-5.3987605400000005,4e-06,4e-06,0.2094693999999997,0.580162500277777,False,3.00334689,3.00334689,23.801584,90.0,90.0,90.0,214.69249031839556,
0.0,2dm-1151,2dm-3652,mp-21055,bottom-up,CeC2,C2 Ce1,AB2,C-Ce,2,mp-21055_sub_round2highcri2-relax,123,P4/mmm,C|Ce,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-22.73128257,-7.57709419,-21.16776497,-7.0559216566666665,-7.57709419,-7.0559216566666665,1.1862556,1.1862556,0.3412922283333337,0.7628213791666649,False,3.59784722,3.59784722,22.585765,90.0,90.0,90.0,292.3615393539912,
0.44709999999999983,2dm-1152,2dm-4359,mp-341,bottom-up,SnBr4,Br4 Sn1,AB4,Br-Sn,2,mp-341_sub_round2highcri2-relax,123,P4/mmm,Br|Sn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.44709999999999983,-4.8857,-5.3328,False,False,-12.84885483,-2.569770966,-8.9695307,-1.79390614,-2.569770966,-1.79390614,0.0,0.0,0.12972016799999997,0.22961704150000006,False,5.4994627,5.4994627,23.993582,90.0,90.0,90.0,725.6640531590434,
3.0244999999999997,2dm-1153,2dm-3779,mp-1582,bottom-up,Bi2O3,Bi2 O3,A2B3,Bi-O,2,mp-1582_sub_round2highcri2-relax,31,Pmn2_1,Bi|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,3.0244999999999997,0.8345,-2.19,False,False,-56.83975656,-5.683975655999999,-46.65798584,-4.665798584,-5.683975655999999,-4.665798584,-0.0,-0.0,,0.06890093149999998,False,4.393098392696,5.642130815693006,23.935017,90.0,90.0,90.02162123735198,593.2637204275413,
0.0,2dm-1154,2dm-4224,mp-604914,bottom-up,TaTe,Ta1 Te1,AB,Ta-Te,2,mp-604914_sub_round2highcri2-relax,129,P4/nmm,Ta|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-30.48834396,-7.62208599,-26.07769638,-6.519424095,-7.62208599,-6.519424095,0.0,0.0,0.09233147000000042,0.18675107520270195,False,3.92528793,3.92528793,23.448734,90.0,90.0,90.0,361.29540468548436,
0.0,2dm-1155,2dm-3413,mp-2430,bottom-up,HfSi2,Hf1 Si2,AB2,Hf-Si,2,mp-2430_sub_round2highcri2-relax,129,P4/nmm,Hf|Si,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-42.20951128,-7.034918546666667,-37.93226078,-6.322043463333333,-7.034918546666667,-6.322043463333333,-1.04e-05,-1.04e-05,0.4917740283333325,0.4675238333333338,False,3.65290386,3.65314824,25.781726,90.0,90.0,90.0,344.0468029141067,
0.0,2dm-1156,2dm-3652,mp-21055,bottom-up,CeSn2,Ce1 Sn2,AB2,Ce-Sn,2,mp-21055_sub_round2highcri2-static,123,P4/mmm,Ce|Sn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.76875149,-4.58958383,-7.34418013,-2.4480600433333333,-4.58958383,-2.4480600433333333,-0.0010426,-0.0010426,0.5368995733333333,0.6361121390942044,False,4.060702,4.060702,22.585765,90.0,90.0,90.0,372.4234713654389,
1.5441000000000003,2dm-1157,2dm-3521,mp-2632,bottom-up,InBr3,Br3 In1,AB3,Br-In,2,mp-2632_sub_round2highcri2-static,26,Pmc2_1,Br|In,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.5441000000000003,-2.9531,-4.4972,True,False,-21.39566584,-2.67445823,-14.54671004,-1.818338755,-2.67445823,-1.818338755,-0.0,-0.0,,0.08072713625000016,False,6.124363,7.500318,22.61305,90.0,90.0,90.0,1038.7229905161273,
2.6897,2dm-1158,2dm-5654,mp-557959,bottom-up,W3O8,O8 W3,A3B8,O-W,2,mp-557959_sub_round2highcri2-relax,12,C2/m,O|W,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.6897,-3.0824,-5.7721,False,False,-81.58460521,-7.4167822918181825,-71.79688699,-6.526989726363637,-7.4167822918181825,-6.526989726363637,1.9995344,1.9995344,0.0963952272727262,0.15373061961538426,True,5.58786173880892,5.5866827587023105,26.247700087686937,88.01341981887188,88.02642135725169,64.30614292654312,737.7568571849871,
0.0,2dm-1159,2dm-5133,mp-571033,bottom-up,PdS,Pd1 S1,AB,Pd-S,2,mp-571033_sub_round2highcri2-relax,129,P4/nmm,Pd|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-18.6827303,-4.670682575,-14.14124307,-3.5353107675,-4.670682575,-3.5353107675,0.0,0.0,0.16521502249999998,0.3377243693750005,False,4.20969033,4.20969033,22.999467,90.0,90.0,90.0,407.58488595780113,
0.0,2dm-1160,2dm-3758,mp-2294,bottom-up,Tl3Rh,Rh1 Tl3,AB3,Rh-Tl,2,mp-2294_sub_round2highcri2-relax,187,P-6m2,Rh|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-12.69854263,-3.1746356575,-3.95672431,-0.9891810775,-3.1746356575,-0.9891810775,-2.17e-05,-2.17e-05,0.38164116000000015,0.44002131124999977,False,4.56893886,4.568938824408164,25.130912,90.0,90.0,120.0000002576897,454.328069710778,
0.0,2dm-1161,2dm-5120,mp-30428,bottom-up,SrAg,Ag1 Sr1,AB,Ag-Sr,2,mp-30428_sub_round2highcri2-relax,191,P6/mmm,Ag|Sr,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-9.31354899,-2.3283872475,-2.16516649,-0.5412916225,-2.3283872475,-0.5412916225,-5.2e-06,-5.2e-06,0.19492483250000003,0.25311578125,False,4.72058902,4.720589009481353,24.159589,90.0,90.0,120.00000007370988,466.2432485374132,
0.0,2dm-1162,,mp-20050,bottom-up,AlN3,Al1 N3,AB3,Al-N,2,mp-20050_sub_round2highcri2-static,164,P-3m1,Al|N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-52.64743661,-6.58092957625,-50.64190383,-6.33023797875,-6.58092957625,-6.33023797875,0.0036723,0.0036723,0.5253691112500007,1.1177658100599999,False,5.291569,5.291569960246297,21.198253,90.0,90.0,120.0000002485164,514.0433055011649,
0.0,2dm-1163,2dm-3758,mp-2294,bottom-up,Ga3Rh,Ga3 Rh1,AB3,Ga-Rh,2,mp-2294_sub_round2highcri2-relax,187,P-6m2,Ga|Rh,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-15.21465613,-3.8036640325,-5.60304916,-1.40076229,-3.8036640325,-1.40076229,7.1e-06,7.1e-06,0.6105447799999999,0.7438306480915178,False,4.16510007,4.165099588738672,25.130912,90.0,90.0,119.99999595953493,377.5632614337681,
0.0,2dm-1164,2dm-5517,mp-7655,bottom-up,CaSn2,Ca1 Sn2,AB2,Ca-Sn,2,mp-7655_sub_round2highcri2-relax,164,P-3m1,Ca|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.74017327,-3.246724423333333,-3.58102087,-1.1936736233333334,-3.246724423333333,-1.1936736233333334,-1.81e-05,-1.81e-05,0.5869781699999999,0.5706690175000002,False,3.44670561,3.446705878023529,24.664279,90.0,90.0,119.9999973316713,253.75083712196968,
0.0,2dm-1165,2dm-5339,mp-8094,bottom-up,Sr2Cd,Cd1 Sr2,AB2,Cd-Sr,2,mp-8094_sub_round2highcri2-relax,123,P4/mmm,Cd|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-4.3144434,-1.4381478,0.85635259,0.2854508633333333,-1.4381478,0.2854508633333333,-1.2e-06,-1.2e-06,0.2769574833333333,0.21444750666666668,False,3.96421153,3.96421153,23.983674,90.0,90.0,90.0,376.90279065994946,
0.9206000000000001,2dm-1166,2dm-3474,mp-2798,bottom-up,SnBi,Bi1 Sn1,AB,Bi-Sn,2,mp-2798_sub_round2highcri2-relax,12,C2/m,Bi|Sn,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.9206000000000001,-0.9339,-1.8545,True,False,-46.42425687,-3.8686880725,-21.5228335,-1.7935694583333335,-3.8686880725,-1.7935694583333335,-0.0,-0.0,,0.0851331175000003,False,4.48606836,13.168053860401082,24.76005370284436,90.28388337275355,90.0,99.80753446300908,1441.251406621274,
0.0,2dm-1167,2dm-3758,mp-2294,bottom-up,In3Rh,In3 Rh1,AB3,In-Rh,2,mp-2294_sub_round2highcri2-static,187,P-6m2,In|Rh,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-14.06044863,-3.5151121575,-4.82763692,-1.20690923,-3.5151121575,-1.20690923,-3.6e-06,-3.6e-06,0.5456890837500001,0.6794048581250003,False,4.459114,4.459113497946873,25.130912,90.0,90.0,119.99998888754884,432.7489590056099,
0.0,2dm-1168,2dm-3743,mp-23313,bottom-up,GaAs,As1 Ga1,AB,As-Ga,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,As|Ga,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-15.48103887,-3.8702597175,-9.77164414,-2.442911035,-3.8702597175,-2.442911035,0.0001149,0.0001149,0.12859691249999994,0.3246415475000002,False,4.04370434,4.04370434,23.942319,90.0,90.0,90.0,391.4939014890424,
6.0529,2dm-1169,2dm-3613,mp-20078,bottom-up,C2O3,C2 O3,A2B3,C-O,2,mp-20078_sub_round2highcri2-relax,14,P2_1/c,C|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,6.0529,-0.9406,-6.9935,True,False,-150.69843907,-7.5349219535000005,-144.26893348,-7.213446673999999,-7.5349219535000005,-7.213446673999999,0.0,0.0,,0.30003958549999954,False,4.72072227,7.64334435650516,25.553991764548442,93.36138369546056,90.0,90.0,920.4555315150826,
0.0,2dm-1170,2dm-5517,mp-7655,bottom-up,CaGe2,Ca1 Ge2,AB2,Ca-Ge,2,mp-7655_sub_round2highcri2-relax,164,P-3m1,Ca|Ge,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.92544144,-3.30848048,-3.49217793,-1.16405931,-3.30848048,-1.16405931,7.4e-06,7.4e-06,0.9835454433333333,0.9293146566666666,False,3.23558918,3.2355891574053444,24.664279,90.0,90.0,120.00000023100128,223.61750676601793,
0.0,2dm-1171,2dm-5120,mp-30428,bottom-up,BeAu,Au1 Be1,AB,Au-Be,2,mp-30428_sub_round2highcri2-relax,191,P6/mmm,Au|Be,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-10.46054423,-2.6151360575,-5.27962673,-1.3199066825,-2.6151360575,-1.3199066825,4e-07,4e-07,,1.0196575124999998,False,4.42981086,4.429810947710887,24.159589,90.0,90.0,119.99999934501656,410.5731569556051,
0.0,2dm-1172,2dm-5163,mvc-13941,bottom-up,IrI4,I4 Ir1,AB4,I-Ir,2,mvc-13941_sub_round2highcri2-relax,14,P2_1/c,I|Ir,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-29.9407743,-2.99407743,-23.59058084,-2.359058084,-2.99407743,-2.359058084,5.2e-06,5.2e-06,,0.1114690180000002,False,6.729725773970471,6.870808209325444,23.42987796327521,64.72422876325399,90.41814753751109,89.98540203017508,979.6151373583359,
0.0,2dm-1173,2dm-5286,mp-604910,bottom-up,ReTe,Re1 Te1,AB,Re-Te,2,mp-604910_sub_round2highcri2-relax,129,P4/nmm,Re|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-29.48756035,-7.3718900875,-24.4006508,-6.1001627,-7.3718900875,-6.1001627,-0.0,-0.0,0.09973032250000013,0.5366481999166668,False,3.95203831,3.95203831,23.119205,90.0,90.0,90.0,361.08977250931207,
2.2784000000000004,2dm-1174,2dm-3502,mp-23273,bottom-up,SCl,Cl1 S1,AB,Cl-S,2,mp-23273_sub_round2highcri2-relax,2,P-1,Cl|S,2,P-1,-1,triclinic,spglib,-P 1,2.2784000000000004,-2.3396,-4.618,False,False,-49.9166663,-3.11979164375,-46.20280389,-2.887675243125,-3.11979164375,-2.887675243125,0.0,0.0,0.015667403750000197,0.03147961499999985,False,7.243093126553029,8.850102143830487,25.125849311773663,104.45404032736354,105.74474809285691,89.74434397518411,1497.6607350358104,
0.0,2dm-1175,2dm-4891,mp-973147,bottom-up,Ba5La,Ba5 La1,AB5,Ba-La,2,mp-973147_sub_round2highcri2-relax,1,P1,Ba|La,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-12.56072226,-2.09345371,-4.70544725,-0.7842412083333333,-2.09345371,-0.7842412083333333,0.0652977,0.0652977,0.27067104499999994,0.33502195000000023,False,4.1665986784580555,7.973517317607253,25.309842177437915,79.39302352430622,83.85153524986266,75.22427511019565,797.553839458303,
0.06669999999999998,2dm-1176,,mp-20050,bottom-up,AlBi3,Al1 Bi3,AB3,Al-Bi,2,mp-20050_sub_round2highcri2-relax,164,P-3m1,Al|Bi,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.06669999999999998,-2.5673,-2.634,True,False,-27.88998495,-3.48624811875,-15.46161035,-1.93270129375,-3.48624811875,-1.93270129375,0.0,0.0,0.3516959850000001,0.3744613775000003,False,8.84589983,8.845899763901443,21.198253,90.0,90.0,120.00000394933932,1436.5300546929434,
0.0,2dm-1177,2dm-3549,mp-28117,bottom-up,TaF3,F3 Ta1,AB3,F-Ta,2,mp-28117_sub_round2highcri2-relax,162,P-31m,F|Ta,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-54.81051468,-6.851314335,-46.32545265,-5.79068158125,-6.851314335,-5.79068158125,1.582545,1.582545,0.05163615875000005,0.4142145125000001,False,4.85337687,4.853377770083566,22.719179,90.0,90.0,119.99999393335365,463.4590896088692,
3.7051999999999996,2dm-1178,2dm-5656,mp-776041,bottom-up,Ta2O5,O5 Ta2,A2B5,O-Ta,2,mp-776041_sub_round2highcri2-static,4,P2_1,O|Ta,4,P2_1,2,monoclinic,spglib,P 2yb,3.7051999999999996,-3.6032,-7.3084,False,False,-132.10812475,-9.436294625,-119.29244077,-8.52088862642857,-9.436294625,-8.52088862642857,0.0,0.0,,0.3296909921428579,False,5.937223,10.984962426421175,24.408319678470967,103.46991306590465,90.0,90.0,1548.1249975505225,
0.0,2dm-1179,2dm-3587,mp-1662,bottom-up,CuS2,Cu1 S2,AB2,Cu-S,2,mp-1662_sub_round2highcri2-relax,164,P-3m1,Cu|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-11.45249078,-3.8174969266666667,-8.00920346,-2.6697344866666666,-3.8174969266666667,-2.6697344866666666,0.0039954,0.0039954,0.26489068999999965,0.40232650333333275,False,3.3256543800000005,3.3447557508943007,23.00969542189619,89.71973260596155,90.00000004326411,119.81125953245167,222.07463541320004,
2.2358000000000002,2dm-1180,2dm-4682,mp-569766,bottom-up,SCl,Cl1 S1,AB,Cl-S,2,mp-569766_sub_round2highcri2-relax,2,P-1,Cl|S,2,P-1,-1,triclinic,spglib,-P 1,2.2358000000000002,-2.707,-4.9428,True,False,-24.91792521,-3.11474065125,-23.08499508,-2.885624385,-3.11474065125,-2.885624385,-0.0,-0.0,0.06828107750000001,0.036530607500000034,False,4.019183472213447,8.917673121584285,25.833744090614708,94.24261468511237,90.51214062561395,107.3205858758064,881.0512052117491,
0.0,2dm-1181,2dm-5516,mp-567510,bottom-up,MgSi2,Mg1 Si2,AB2,Mg-Si,2,mp-567510_sub_round2highcri2-relax,164,P-3m1,Mg|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.76159405,-3.5871980166666666,-8.35521282,-2.78507094,-3.5871980166666666,-2.78507094,6.7e-06,6.7e-06,0.5890734966666664,0.6241414875925932,False,2.87319573,2.8731951924642325,24.445951,90.0,90.0,119.99999588030194,174.77042005959322,
0.0,2dm-1182,2dm-3189,mp-1334,bottom-up,Sc2Sn,Sc2 Sn1,AB2,Sc-Sn,2,mp-1334_sub_round2highcri2-relax,164,P-3m1,Sc|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.97693006,-5.325643353333334,-9.42057581,-3.140191936666667,-5.325643353333334,-3.140191936666667,-0.0142472,-0.0142472,0.6439085033333329,0.8400772733333337,False,3.28026604,3.2802664010146207,25.894945,90.0,90.0,120.0000064438263,241.30358813467103,
2.2670999999999997,2dm-1183,2dm-4627,mp-720,bottom-up,GaI,Ga1 I1,AB,Ga-I,2,mp-720_sub_round2highcri2-relax,57,Pbcm,Ga|I,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,2.2670999999999997,-0.8357,-3.1028,True,False,-20.79625606,-2.5995320075,-9.75474858,-1.2193435725,-2.5995320075,-1.2193435725,-0.0,-0.0,,0.03639905625000006,False,6.60886521,6.61583934,23.094001,90.0,90.0,90.0,1009.7434039541367,
2.6479,2dm-1184,2dm-3709,mp-1880,bottom-up,AsBr3,As1 Br3,AB3,As-Br,2,mp-1880_sub_round2highcri2-static,31,Pmn2_1,As|Br,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.6479,-2.6833,-5.3312,False,False,-22.63830401,-2.82978800125,-19.72042937,-2.46505367125,-2.82978800125,-2.46505367125,0.0,0.0,0.06646628249999997,0.02209520875000015,False,6.357099,7.812743,23.123083,90.0,90.0,90.0,1148.4398435260548,
0.0,2dm-1185,2dm-3684,mp-28149,bottom-up,P9Cl2,Cl2 P9,A2B9,Cl-P,2,mp-28149_sub_round2highcri2-relax,11,P2_1/m,Cl|P,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-102.89932426,-4.677242011818182,-102.30254122,-4.65011551,-4.677242011818182,-4.65011551,-3e-07,-3e-07,0.19679985818181844,0.25059925720057663,False,3.30882013,8.509118678456483,34.24478995462816,87.73574394105393,90.0,90.0,963.4141780477861,
2.2083,2dm-1186,,mp-558134,bottom-up,InI,I1 In1,AB,I-In,2,mp-558134_sub_round2highcri2-relax,129,P4/nmm,I|In,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.2083,-0.5033,-2.7116,True,False,-20.54286519,-2.56785814875,-5.04726029,-1.2618150725,-2.56785814875,-1.2618150725,-0.0,-0.0,0.11684172500000001,0.036091131250000075,False,6.91401067,6.90973707,23.140016,90.0,90.0,90.0,1105.49102786409,
0.0,2dm-1187,2dm-4948,mp-569610,bottom-up,IrCl2,Cl2 Ir1,AB2,Cl-Ir,2,mp-569610_sub_round2highcri2-relax,164,P-3m1,Cl|Ir,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-12.06699853,-4.022332843333333,-9.63741942,-3.21247314,-4.022332843333333,-3.21247314,0.9995996,0.9995996,0.09466348666666669,0.5926709544444435,False,3.64683213,3.6468330709766645,23.069546,90.0,90.0,120.00000951549293,265.70595924278115,
0.0,2dm-1188,2dm-5120,mp-30428,bottom-up,MgAu,Au1 Mg1,AB,Au-Mg,2,mp-30428_sub_round2highcri2-relax,191,P6/mmm,Au|Mg,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-9.55505637,-2.3887640925,-2.23990645,-0.5599766125,-2.3887640925,-0.5599766125,-6.4e-06,-6.4e-06,,0.6540052324999999,False,4.6081882,4.608187969100581,24.159589,90.0,90.0,120.00000165750431,444.30434416592834,
2.8848,2dm-1189,2dm-3582,mp-27979,bottom-up,ScCl3,Cl3 Sc1,AB3,Cl-Sc,2,mp-27979_sub_round2highcri2-relax,59,Pmmn,Cl|Sc,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.8848,-2.9571,-5.8419,False,False,-39.9059722,-4.988246525,-34.18674663,-4.27334332875,-4.988246525,-4.27334332875,0.0,0.0,0.0712725587499996,0.09869006624999965,False,3.35681868,9.53804105,24.85506,90.0,90.0,90.0,795.7962464463816,
0.0,2dm-1190,2dm-4348,mp-568746,bottom-up,NiAs2,As2 Ni1,AB2,As-Ni,2,mp-568746_sub_round2highcri2-static,11,P2_1/m,As|Ni,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-30.16490298,-5.02748383,-22.43563969,-3.7392732816666663,-5.02748383,-3.7392732816666663,1.7e-06,1.7e-06,0.1551065450000002,0.2567155666666663,False,3.6330390108014257,4.636150370423289,24.51249039512893,106.96709645985028,89.96565570361658,89.9090743605386,394.89959146023637,
0.0005999999999999339,2dm-1191,2dm-5379,mp-765939,bottom-up,ReBr3,Br3 Re1,AB3,Br-Re,2,mp-765939_sub_round2highcri2-relax,162,P-31m,Br|Re,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0005999999999999339,-2.7062,-2.7068,True,True,-35.33247655,-4.41655956875,-29.45316205,-3.68164525625,-4.41655956875,-3.68164525625,4.0022295,4.0022295,,0,False,6.285836902433753,6.285837586173027,22.00367259701792,90.31991209090113,90.31991211967258,119.37759197692341,757.5569253128201,
0.0,2dm-1192,2dm-5485,mp-20311,bottom-up,TeRu,Ru1 Te1,AB,Ru-Te,2,mp-20311_sub_round2highcri2-relax,129,P4/nmm,Ru|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-25.22353148,-6.30588287,-19.54933204,-4.88733301,-6.30588287,-4.88733301,1.7e-06,1.7e-06,0.10185737000000028,0.15397632500000036,False,4.10800664,4.10800664,22.77902,90.0,90.0,90.0,384.4123304624084,
0.02220000000000022,2dm-1193,,mp-14107,bottom-up,NpI3,I3 Np1,AB3,I-Np,2,mp-14107_sub_round2highcri2-relax,187,P-6m2,I|Np,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.02220000000000022,-3.2687,-3.2909,True,False,-19.60646259,-4.9016156475,-16.2094522,-4.05236305,-4.9016156475,-4.05236305,4.0004058,4.0004058,,0.017739634999999865,False,5.40675745,5.40675916298375,24.79164,90.0,90.0,120.00000216790976,627.6388114903531,
0.0,2dm-6402,2dm-4991,mp-7991,bottom-up,GaBi,Bi1 Ga1,AB,Bi-Ga,2,mp-7991_sub_round2highcri2-relax,187,P-6m2,Bi|Ga,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-5.92078169,-2.960390845,-1.4790539,-0.73952695,-2.960390845,-0.73952695,0.0238339,0.0238339,,0.5073483425000003,False,4.639946,4.639948504382889,20.0,90.0,90.0,119.99998214542434,372.89519942088,
1.8124000000000002,2dm-1195,2dm-3775,mp-557835,bottom-up,BCl,B1 Cl1,AB,B-Cl,2,mp-557835_sub_round2highcri2-relax,99,P4mm,B|Cl,99,P4mm,4mm,tetragonal,spglib,P 4 -2,1.8124000000000002,-3.4001,-5.2125,False,False,,,-5.99585893,-2.997929465,,-2.997929465,-0.0,-0.0,0.08456890750000001,,False,3.85569563,3.85569563,22.485034,90.0,90.0,90.0,334.27125742737553,
1.4924000000000004,2dm-6403,2dm-3013,mp-1057015,bottom-up,CSe,C1 Se1,AB,C-Se,2,mp-1057015_sub_round2highcri2-relax,156,P3m1,C|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.4924000000000004,-2.8295,-4.3219,False,False,-9.41913639,-4.709568195,-9.10316635,-4.551583175,-4.709568195,-4.551583175,0.0,0.0,,1.6472925019531246,False,3.07087506,3.0709194205655383,21.529291033726,89.89343709711184,90.0,119.99952215217593,175.82961217670007,
1.692,2dm-1197,2dm-3681,mp-25469,bottom-up,InI3,I3 In1,AB3,I-In,2,mp-25469_sub_round2highcri2-relax,12,C2/m,I|In,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.692,-1.9203,-3.6123,False,False,-18.50693721,-2.31336715125,-11.66531168,-1.45816396,-2.31336715125,-1.45816396,-0.0,-0.0,0.08842803374999986,0.014265184375000128,False,7.288031008825856,7.288030611840926,22.723783612970703,95.32346480814672,95.32346458651365,119.91305385351168,1028.071698804845,
0.0,2dm-1198,2dm-5299,mp-981551,bottom-up,PrSn5,Pr1 Sn5,AB5,Pr-Sn,2,mp-981551_sub_round2highcri2-static,47,Pmmm,Pr|Sn,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-24.65887453,-4.109812421666667,-11.69346672,-1.94891112,-4.109812421666667,-1.94891112,-3.3e-06,-3.3e-06,0.40940163000000007,0.3589816816666671,False,4.08749,7.00043,23.394498,90.0,90.0,90.0,669.4145550640908,
0.7057000000000002,2dm-1199,2dm-4912,mp-9996,bottom-up,GeBi2,Bi2 Ge1,AB2,Bi-Ge,2,mp-9996_sub_round2highcri2-relax,26,Pmc2_1,Bi|Ge,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.7057000000000002,-1.128,-1.8337,False,False,-47.95501409,-3.9962511741666664,-23.51404839,-1.9595040325,-3.9962511741666664,-1.9595040325,-0.0,-0.0,,0.14349418416666682,False,4.32325727,11.80803729,25.607718,90.0,90.0,90.0,1307.2530838904888,
1.8593000000000002,2dm-1200,2dm-4306,mp-582549,bottom-up,Ga2S5,Ga2 S5,A2B5,Ga-S,2,mp-582549_sub_round2highcri2-relax,1,P1,Ga|S,1,P1,1,triclinic,spglib,P 1,1.8593000000000002,-1.7691,-3.6284,True,False,-29.51731777,-4.216759681428571,-24.21480056,-3.459257222857143,-4.216759681428571,-3.459257222857143,-0.0,-0.0,0.08879239928571447,0,False,3.7495660628123386,7.370398991642601,24.071291010933304,88.36094503026847,88.31575582737194,75.2874199506635,642.9860877868952,
0.0,2dm-1201,2dm-3290,mp-1416,bottom-up,TaI4,I4 Ta1,AB4,I-Ta,2,mp-1416_sub_round2highcri2-relax,123,P4/mmm,I|Ta,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-18.83401279,-3.7668025579999997,-15.48920667,-3.097841334,-3.7668025579999997,-3.097841334,0.3418007,0.3418007,0.15068262600000004,0.2828388339687504,False,5.61894366,5.61894366,23.812503,90.0,90.0,90.0,751.8209142470116,
0.0,2dm-1202,2dm-3525,mp-20662,bottom-up,Si4Ni,Ni1 Si4,AB4,Ni-Si,2,mp-20662_sub_round2highcri2-relax,125,P4/nbm,Ni|Si,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-52.30099085,-5.230099085,-43.44419618,-4.344419618,-5.230099085,-4.344419618,-0.0198085,-0.0198085,0.36626981100000044,0.47606517699999973,False,5.63009838,5.63461326,22.903963,90.0,90.0,90.0,726.5921979446523,
0.0,2dm-1203,2dm-3738,mp-27652,bottom-up,ThBr2,Br2 Th1,AB2,Br-Th,2,mp-27652_sub_round2highcri2-relax,187,P-6m2,Br|Th,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,False,-14.99241163,-4.997470543333333,-12.77036669,-4.2567888966666665,-4.997470543333333,-4.2567888966666665,-5e-07,-5e-07,,0.017445711666668196,False,3.822717,3.822718087032053,24.529133,90.0,90.0,119.99999924687171,310.4254020846858,
0.3407,2dm-1204,2dm-5235,mvc-14464,bottom-up,PbBr3,Br3 Pb1,AB3,Br-Pb,2,mvc-14464_sub_round2highcri2-relax,1,P1,Br|Pb,1,P1,1,triclinic,spglib,P 1,0.3407,-4.5186,-4.8593,False,False,-21.44411972,-2.680514965,-15.01579692,-1.876974615,-2.680514965,-1.876974615,0.0,0.0,,0.16811680499999992,False,5.417719852915765,8.25440256135744,24.017351545255348,88.54024403326507,85.25868841745793,71.25403795616425,1013.6001255266634,
2.4962999999999997,2dm-1205,2dm-4298,mp-510568,bottom-up,Nb2O5,Nb2 O5,A2B5,Nb-O,2,mp-510568_sub_round2highcri2-relax,11,P2_1/m,Nb|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.4962999999999997,-4.1851,-6.6814,False,False,-124.46571465,-8.890408189285713,-112.29424363,-8.021017402142856,-8.890408189285713,-8.021017402142856,-0.0,-0.0,,0.07584843714285583,False,3.84637904,6.713858391993668,27.122732495184614,90.98720994575315,90.0,90.0,700.3146768286628,
0.0,2dm-1206,2dm-5517,mp-7655,bottom-up,MgC2,C2 Mg1,AB2,C-Mg,2,mp-7655_sub_round2highcri2-static,164,P-3m1,C|Mg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.22392651,-3.407975503333333,-8.80833367,-2.936111223333333,-3.407975503333333,-2.936111223333333,0.2932385,0.2932385,2.624466846666666,3.276284138333333,False,2.67225,2.6722496663524913,24.664279,90.0,90.0,120.000004130217,152.52925720884915,
1.0171000000000001,2dm-1207,2dm-4478,mp-700,bottom-up,CS,C1 S1,AB,C-S,2,mp-700_sub_round2highcri2-relax,31,Pmn2_1,C|S,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.0171000000000001,-1.6107,-2.6278,False,False,-22.07180063,-5.5179501575,-21.89322373,-5.4733059325,-5.5179501575,-5.4733059325,-0.0,-0.0,0.06359603125000035,1.1238847354464294,False,2.78125741,3.96371845,22.785332,90.0,90.0,90.0,251.18826406155145,
0.0,2dm-1208,2dm-5825,mp-29941,bottom-up,Y2Pb,Pb1 Y2,AB2,Pb-Y,2,mp-29941_sub_round2highcri2-relax,164,P-3m1,Pb|Y,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.4129954,-5.137665133333333,-9.86004723,-3.2866824099999996,-5.137665133333333,-3.2866824099999996,0.3722095,0.3722095,0.6974406533333339,0.6001880270833349,False,4.18884969,4.1888489056092215,22.46647,90.0,90.0,119.9999982183428,341.3932670134069,
0.0,2dm-1209,2dm-4695,mp-540884,bottom-up,LaF,F1 La1,AB,F-La,2,mp-540884_sub_round2highcri2-static,164,P-3m1,F|La,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-23.46144244,-5.86536061,-19.22904263,-4.8072606575,-5.86536061,-4.8072606575,1.8562029,1.8562029,,0.3258924086111108,False,3.857149,3.8571487325221208,26.270831,90.0,90.0,119.99999371773357,338.48331936773906,
0.0,2dm-1210,2dm-3758,mp-2294,bottom-up,B3Rh,B3 Rh1,AB3,B-Rh,2,mp-2294_sub_round2highcri2-relax,187,P-6m2,B|Rh,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-19.49537035,-4.8738425875,-17.47854721,-4.3696368025,-4.8738425875,-4.3696368025,1.52e-05,1.52e-05,1.103960205,2.163674071666666,False,3.48124122,3.4812414596971872,25.130912,90.0,90.0,119.99999772233006,263.75891969758464,
0.0,2dm-1211,2dm-5866,mp-1371,bottom-up,PtC3,C3 Pt1,AB3,C-Pt,2,mp-1371_sub_round2highcri2-relax,55,Pbam,C|Pt,55,Pbam,mmm,orthorhombic,spglib,-P 2 2ab,0.0,,,False,True,-107.56175943,-6.722609964375,-102.08632201,-6.380395125625,-6.722609964375,-6.380395125625,0.0,0.0,,1.7097637475000003,False,5.21216955,4.76905806,25.862687,90.0,90.0,90.0,642.872410910051,
0.0,2dm-1212,2dm-5516,mp-567510,bottom-up,SrSi2,Si2 Sr1,AB2,Si-Sr,2,mp-567510_sub_round2highcri2-static,164,P-3m1,Si|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.19284402,-3.0642813400000004,-7.64820653,-2.549402176666667,-3.0642813400000004,-2.549402176666667,3.7e-06,3.7e-06,1.4923840733333336,1.4797400183333331,False,3.285608,3.2856080044363174,24.445951,90.0,90.0,119.99999995533484,228.54359995388947,
0.0,2dm-1213,2dm-5517,mp-7655,bottom-up,SrPb2,Pb2 Sr1,AB2,Pb-Sr,2,mp-7655_sub_round2highcri2-relax,164,P-3m1,Pb|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-8.60715829,-2.869052763333333,-3.01842094,-1.0061403133333333,-2.869052763333333,-1.0061403133333333,-8.7e-06,-8.7e-06,0.5964723533333334,0.5908563358333336,False,3.65488095,3.654881481508875,24.664279,90.0,90.0,120.0000034741645,285.32877687434404,
3.1838000000000006,2dm-6404,2dm-4858,mvc-11944,bottom-up,Nb2O5,Nb2 O5,A2B5,Nb-O,2,mvc-11944_sub_round2highcri2-static,59,Pmmn,Nb|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,3.1838000000000006,-4.2559,-7.4397,False,False,-123.42434296,-8.816024497142857,-110.3267388,-7.880481342857143,-8.816024497142857,-7.880481342857143,-0.0,-0.0,,0.15023212928571184,False,3.863021,12.387373,24.228771,90.0,90.0,90.0,1159.4116747335538,
0.0,2dm-1215,2dm-3380,mp-12693,bottom-up,Be2Co,Be2 Co1,AB2,Be-Co,2,mp-12693_sub_round2highcri2-relax,123,P4/mmm,Be|Co,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-14.09814001,-4.699380003333333,-10.74385053,-3.58128351,-4.699380003333333,-3.58128351,-1.38e-05,-1.38e-05,0.4404104900000001,0.4148430466666664,False,2.57346458,2.57346458,22.883476,90.0,90.0,90.0,151.55085290502066,
0.0,2dm-1216,2dm-5339,mp-8094,bottom-up,Sr2Zn,Sr2 Zn1,AB2,Sr-Zn,2,mp-8094_sub_round2highcri2-relax,123,P4/mmm,Sr|Zn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-4.42722703,-1.4757423433333334,0.84182301,0.28060767000000003,-1.4757423433333334,0.28060767000000003,-6e-06,-6e-06,0.2673606466666667,0.1919144108333335,False,3.85273341,3.85273341,23.983674,90.0,90.0,90.0,356.0029776102275,
0.0,2dm-1217,2dm-5299,mp-981551,bottom-up,PrC5,C5 Pr1,AB5,C-Pr,2,mp-981551_sub_round2highcri2-relax,47,Pmmm,C|Pr,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-39.7968307,-6.632805116666667,-39.17872939,-6.529788231666667,-6.632805116666667,-6.529788231666667,-2.1e-06,-2.1e-06,0.8215637483333333,1.9096591643750003,False,3.23715245,4.98980928,23.394498,90.0,90.0,90.0,377.88602349846934,
0.0,2dm-1218,2dm-4502,mvc-13531,bottom-up,CrI4,Cr1 I4,AB4,Cr-I,2,mvc-13531_sub_round2highcri2-relax,2,P-1,Cr|I,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-33.52492141,-3.352492141,-25.98855852,-2.5988558520000002,-3.352492141,-2.5988558520000002,4.3334701,4.3334701,,0,False,6.374680285694042,7.452096969370724,23.0001539399988,103.44560835048078,93.6644596397061,89.98342065866625,1060.376620972901,
0.0,2dm-1219,2dm-4695,mp-540884,bottom-up,ScBr,Br1 Sc1,AB,Br-Sc,2,mp-540884_sub_round2highcri2-static,164,P-3m1,Br|Sc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-20.50276706,-5.125691765,-15.76419497,-3.9410487425,-5.125691765,-3.9410487425,1.5355912,1.5355912,0.05463954500000012,0,False,3.586907,3.586906245096601,26.270831,90.0,90.0,119.99999773963141,292.71474107749964,
0.7680999999999996,2dm-1220,2dm-5235,mvc-14464,bottom-up,PbCl3,Cl3 Pb1,AB3,Cl-Pb,2,mvc-14464_sub_round2highcri2-relax,1,P1,Cl|Pb,1,P1,1,triclinic,spglib,P 1,0.7680999999999996,-4.4878,-5.2559,False,False,-24.294996,-3.0368745,-17.93819698,-2.2422746225,-3.0368745,-2.2422746225,0.0,0.0,0.07967639312499974,0.09277123374999974,False,5.096117294152454,7.434332572210686,24.033664155864646,89.44974866092865,85.2155018458697,70.09965184139016,853.0178379190933,
0.0,2dm-1221,2dm-3714,mp-2129,bottom-up,NdPb2,Nd1 Pb2,AB2,Nd-Pb,2,mp-2129_sub_round2highcri2-relax,123,P4/mmm,Nd|Pb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-12.36384007,-4.121280023333333,-6.57235782,-2.19078594,-4.121280023333333,-2.19078594,-0.000173,-0.000173,0.24619447333333344,0.344651179305556,False,3.3890407,3.3890407,22.598526,90.0,90.0,90.0,259.55755940761577,
0.0,2dm-6405,2dm-4991,mp-7991,bottom-up,TlP,P1 Tl1,AB,P-Tl,2,mp-7991_sub_round2highcri2-relax,187,P-6m2,P|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-6.6057784,-3.3028892,-4.27721914,-2.13860957,-3.3028892,-2.13860957,-5.6e-05,-5.6e-05,,0.6004778472499996,False,4.38037609,4.3803772288609535,20.0,90.0,90.0,119.999991324032,332.34073628987375,
0.0,2dm-1223,2dm-4342,mp-554340,bottom-up,WI2,I2 W1,AB2,I-W,2,mp-554340_sub_round2highcri2-relax,12,C2/m,I|W,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-28.16348775,-4.693914625000001,-23.12853151,-3.8547552516666665,-4.693914625000001,-3.8547552516666665,2.7414233,2.7414233,0.048532285000000286,0.6386669083333336,False,3.65724711,7.224493686389488,21.5284515339485,104.5634556496281,90.0,90.0,550.5432353379912,
0.30380000000000007,2dm-1224,2dm-3615,mp-1863,bottom-up,BiPb,Bi1 Pb1,AB,Bi-Pb,2,mp-1863_sub_round2highcri2-relax,2,P-1,Bi|Pb,2,P-1,-1,triclinic,spglib,-P 1,0.30380000000000007,-1.2643,-1.5681,True,False,-42.62698577,-3.5522488141666666,-18.56894848,-1.5474123733333334,-3.5522488141666666,-1.5474123733333334,0.0,0.0,,0.25440377333333375,False,4.602280649464178,13.566952681660673,24.967982435836642,79.2803165040843,82.63305816882279,80.22414646470617,1501.9889617799133,
0.268,2dm-1225,2dm-4912,mp-9996,bottom-up,Bi2Pb,Bi2 Pb1,AB2,Bi-Pb,2,mp-9996_sub_round2highcri2-relax,26,Pmc2_1,Bi|Pb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.268,-1.0991,-1.3671,False,False,-43.79535314,-3.649612761666667,-20.49191984,-1.7076599866666669,-3.649612761666667,-1.7076599866666669,0.0,0.0,,0.18757060833333306,False,4.56609361,12.01348547,25.607718,90.0,90.0,90.0,1404.70366907163,
2.2208,2dm-1226,2dm-4627,mp-720,bottom-up,InI,I1 In1,AB,I-In,2,mp-720_sub_round2highcri2-static,57,Pbcm,I|In,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,2.2208,-0.3114,-2.5322,False,False,-20.53496209,-2.56687026125,-10.08313536,-1.26039192,-2.56687026125,-1.26039192,-0.0,-0.0,0.11795304875000001,0.03707901875000008,False,6.890413,6.916044,23.094001,90.0,90.0,90.0,1100.5307493880555,
1.4924999999999997,2dm-6406,2dm-4739,mvc-11545,bottom-up,PdO2,O2 Pd1,AB2,O-Pd,2,mvc-11545_sub_round2highcri2-relax,164,P-3m1,O|Pd,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.4924999999999997,-4.575,-6.0675,False,False,-16.06761778,-5.355872593333333,-12.94277044,-4.314256813333333,-5.355872593333333,-4.314256813333333,0.0,0.0,,0,False,3.081456463001764,3.081481319748361,21.904910996393987,90.13103161261999,90.11374637859734,120.00166328501624,180.12601902529218,
0.0,2dm-1228,2dm-4891,mp-973147,bottom-up,Sr5Y,Sr5 Y1,AB5,Sr-Y,2,mp-973147_sub_round2highcri2-static,1,P1,Sr|Y,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-12.82594915,-2.1376581916666666,-3.75903304,-0.6265055066666666,-2.1376581916666666,-0.6265055066666666,1.0023371,1.0023371,0.2858602966666668,0.3442681579166669,False,4.052981855003302,7.852714316935323,25.337204891685133,80.47205151135793,82.88130937571741,75.00630375971019,765.4157071607738,
0.4232999999999998,2dm-1229,2dm-4502,mvc-13531,bottom-up,WBr4,Br4 W1,AB4,Br-W,2,mvc-13531_sub_round2highcri2-relax,1,P1,Br|W,1,P1,1,triclinic,spglib,P 1,0.4232999999999998,-2.798,-3.2213,False,False,-41.13595905,-4.1135959049999995,-35.09455593,-3.5094555929999998,-4.1135959049999995,-3.5094555929999998,4.0031384,4.0031384,,0.26742064983333336,False,6.305610441453618,6.633129725924837,22.752286960094974,91.73597193973295,93.58835273731185,89.99643223984845,949.3323880229478,
0.0,2dm-1230,2dm-5517,mp-7655,bottom-up,CaC2,C2 Ca1,AB2,C-Ca,2,mp-7655_sub_round2highcri2-relax,164,P-3m1,C|Ca,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.06140828,-3.35380276,-8.94663564,-2.98221188,-3.35380276,-2.98221188,2.4094765,2.4094765,2.7327098399999996,3.4696182483333327,False,3.30757452,3.3075740356925207,24.664279,90.0,90.0,120.00000484365965,233.67822584913475,
0.31909999999999994,2dm-1231,2dm-3805,mp-28214,bottom-up,ZrI3,I3 Zr1,AB3,I-Zr,2,mp-28214_sub_round2highcri2-static,2,P-1,I|Zr,2,P-1,-1,triclinic,spglib,-P 1,0.31909999999999994,-1.3928,-1.7119,False,False,-33.4724746,-4.184059325,-27.96836853,-3.49604606625,-4.184059325,-3.49604606625,0.0,0.0,0.0903525325000003,0.06055275250000047,False,6.987272394248416,6.980688970573463,24.272501247582333,61.5432285612033,61.126596258476326,61.82353504148481,865.2391386590573,
0.0,2dm-1232,2dm-4022,mp-604908,bottom-up,RhS,Rh1 S1,AB,Rh-S,2,mp-604908_sub_round2highcri2-relax,129,P4/nmm,Rh|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-23.91210635,-5.9780265875,-18.78353017,-4.6958825425,-5.9780265875,-4.6958825425,0.0,0.0,0.13044234750000072,0.20570673847826093,False,3.84659505,3.84659505,22.797818,90.0,90.0,90.0,337.32320580163616,
0.0,2dm-1233,2dm-4453,mp-541837,bottom-up,Te3N2,N2 Te3,A2B3,N-Te,2,mp-541837_sub_round2highcri2-relax,164,P-3m1,N|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-20.16421888,-4.032843776,-18.67684779,-3.735369558,-4.032843776,-3.735369558,1.4e-06,1.4e-06,0.07556078600000005,1.0335941770480002,False,3.48100879,3.4810083865848656,27.040305,90.0,90.0,120.00000373859143,283.7607940660142,
1.8535,2dm-1234,2dm-3521,mp-2632,bottom-up,AlI3,Al1 I3,AB3,Al-I,2,mp-2632_sub_round2highcri2-relax,26,Pmc2_1,Al|I,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.8535,-2.0449,-3.8984,True,False,-21.22466624,-2.65308328,-17.89317003,-2.23664625375,-2.65308328,-2.23664625375,0.0,0.0,0.10449521500000003,0.09558348375000003,False,7.63585866,6.89560062,22.61305,90.0,90.0,90.0,1190.6637291527184,
0.0,2dm-1235,,mp-985707,bottom-up,IrC3,C3 Ir1,AB3,C-Ir,2,mp-985707_sub_round2highcri2-relax,127,P4/mbm,C|Ir,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-119.1192304,-7.4449519,-113.11034156,-7.0693963475,-7.4449519,-7.0693963475,-0.0001058,-0.0001058,,1.6891713093749994,False,4.63309744,4.63309744,25.635832,90.0,90.0,90.0,550.2883074350345,
1.3383999999999998,2dm-1236,2dm-4985,mp-9254,bottom-up,B2S5,B2 S5,A2B5,B-S,2,mp-9254_sub_round2highcri2-relax,12,C2/m,B|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.3383999999999998,-1.7209,-3.0593,False,False,-35.00367548,-5.000525068571428,-34.66949129,-4.95278447,-5.000525068571428,-4.95278447,0.0,0.0,0.06755069428571403,0.09973020316964387,False,3.18761039,6.869356486552175,24.107626084077822,93.26012614410402,90.0,103.41583043758976,512.5974238132764,
1.7633999999999999,2dm-1237,2dm-3464,mp-22883,bottom-up,CCl2,C1 Cl2,AB2,C-Cl,2,mp-22883_sub_round2highcri2-relax,164,P-3m1,C|Cl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.7633999999999999,-2.8346,-4.598,False,False,-8.77117575,-2.92372525,-8.34296525,-2.7809884166666667,-2.92372525,-2.7809884166666667,0.0,0.0,0.06582847333333319,1.5054555640624998,False,3.300281,3.3002810892422483,23.73272,90.0,90.0,120.00000912880586,223.86178233786816,
0.14900000000000002,2dm-1238,2dm-4993,mp-765332,bottom-up,Re3Br8,Br8 Re3,A3B8,Br-Re,2,mp-765332_sub_round2highcri2-relax,5,C2,Br|Re,5,C2,2,monoclinic,spglib,C 2y,0.14900000000000002,-2.338,-2.487,False,False,-49.60552476,-4.5095931600000005,-41.15628386,-3.7414803509090913,-4.5095931600000005,-3.7414803509090913,5.0066763,5.0066763,,0.06888916045454518,False,7.204701312727272,7.207164052630561,22.16835746676302,85.29377320694682,85.74814984371578,64.71504805672214,1036.3347403824018,
0.0,2dm-1239,2dm-5379,mp-765939,bottom-up,TcBr3,Br3 Tc1,AB3,Br-Tc,2,mp-765939_sub_round2highcri2-relax,162,P-31m,Br|Tc,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-33.20364431,-4.15045553875,-27.27690177,-3.40961272125,-4.15045553875,-3.40961272125,4.003197,4.003197,,0.05174707937499967,False,6.283796278695801,6.2837969269759455,22.009886807082435,90.04765666699514,90.04765669511535,119.81055330451893,754.0809755094397,
1.2511,2dm-1240,2dm-3784,mp-510584,bottom-up,CrO3,Cr1 O3,AB3,Cr-O,2,mp-510584_sub_round2highcri2-static,6,Pm,Cr|O,6,Pm,m,monoclinic,spglib,P -2y,1.2511,-5.3307,-6.5818,False,False,-26.11601655,-6.5290041375,-22.03748005,-5.5093700125,-6.5290041375,-5.5093700125,-1.39e-05,-1.39e-05,,0.12208365343750138,True,3.202072,4.036872121496172,22.240292501402493,94.2786075178424,90.0,90.0,286.68471398953045,
0.4776,2dm-6407,2dm-3045,mp-1078500,bottom-up,CSe,C1 Se1,AB,C-Se,2,mp-1078500_sub_round2highcri2-static,39,Aem2,C|Se,39,Aem2,mm2,orthorhombic,spglib,A 2 -2c,0.4776,-1.1498,-1.6274,False,False,-19.12863716,-4.78215929,-18.63191058,-4.657977645,-4.78215929,-4.657977645,-0.0,-0.0,,1.5747014069531247,False,3.337724333514977,3.3377245346244497,22.841143855430975,90.4478964436643,90.44789812246972,89.58583807812948,254.43749344035422,
0.0,2dm-1242,2dm-3684,mp-28149,bottom-up,P9Br2,Br2 P9,A2B9,Br-P,2,mp-28149_sub_round2highcri2-static,11,P2_1/m,Br|P,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-98.97811312,-4.499005141818182,-99.02391425,-4.501087011363636,-4.499005141818182,-4.501087011363636,5.7e-06,5.7e-06,0.24511757909090903,0.3144594606854252,False,3.138833,9.860571117464596,33.19316219562218,78.70582069060816,90.0,90.0,1007.4560340106592,
0.0,2dm-1243,2dm-3652,mp-21055,bottom-up,CePb2,Ce1 Pb2,AB2,Ce-Pb,2,mp-21055_sub_round2highcri2-relax,123,P4/mmm,Ce|Pb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.33307544,-4.44435848,-7.35519008,-2.4517300266666666,-4.44435848,-2.4517300266666666,0.1011685,0.1011685,,0.3404456604166679,False,3.20591172,3.20591172,22.585765,90.0,90.0,90.0,232.13355553656405,
0.0,2dm-1244,,mp-22116,bottom-up,EuPb2,Eu1 Pb2,AB2,Eu-Pb,2,mp-22116_sub_round2highcri2-relax,164,P-3m1,Eu|Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.48569663,-5.828565543333333,-10.00258289,-3.3341942966666664,-5.828565543333333,-3.3341942966666664,7.705843,7.705843,,0.5036387133333333,False,3.4910948200000074,3.4910954940829373,24.040331,90.0,90.0,120.00000196658725,253.74321558472292,
0.0,2dm-1245,2dm-3525,mp-20662,bottom-up,NiPb4,Ni1 Pb4,AB4,Ni-Pb,2,mp-20662_sub_round2highcri2-relax,125,P4/nbm,Ni|Pb,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-39.84637293,-3.984637293,-16.13954594,-1.6139545940000002,-3.984637293,-1.6139545940000002,4.6e-06,4.6e-06,0.17029192400000004,0.1436257090000006,False,6.62694019,6.63333654,22.903963,90.0,90.0,90.0,1006.8289997207594,
0.0,2dm-1246,2dm-2995,mp-1201,bottom-up,Se3N2,N2 Se3,A2B3,N-Se,2,mp-1201_sub_round2highcri2-relax,164,P-3m1,N|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-20.1737669,-4.03475338,-19.21393913,-3.842787826,-4.03475338,-3.842787826,2.35e-05,2.35e-05,,1.2399351418917508,False,3.1947943800000003,3.1947948196715164,27.395711,90.0,90.0,120.00000856225861,242.15812970858465,
0.0,2dm-1247,2dm-5591,mp-618813,bottom-up,Gd2Cl3,Cl3 Gd2,A2B3,Cl-Gd,2,mp-618813_sub_round2highcri2-relax,12,C2/m,Cl|Gd,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-85.66931501,-8.566931501000001,-70.8320618,-7.08320618,-8.566931501000001,-7.08320618,28.0026926,28.0026926,,0.00815314499999964,False,3.85333505,9.65249030350945,26.04577816684111,107.67257146173482,89.99999997773926,101.51374739505788,902.5541309667829,
4.7078,2dm-1248,2dm-4040,mp-570219,bottom-up,BCl3,B1 Cl3,AB3,B-Cl,2,mp-570219_sub_round2highcri2-relax,12,C2/m,B|Cl,12,C2/m,2/m,monoclinic,spglib,-C 2y,4.7078,-1.2756,-5.9834,True,False,-31.24760586,-3.9059507325,-28.93988938,-3.6174861725,-3.9059507325,-3.6174861725,0.0,0.0,-0.5442062724999999,0.12071331250000039,False,5.207253510552692,7.53947875433162,23.594778876268112,80.1891604197396,60.43399267944372,69.79791379796568,756.1439967197758,
0.0,2dm-1249,2dm-5517,mp-7655,bottom-up,BeSn2,Be1 Sn2,AB2,Be-Sn,2,mp-7655_sub_round2highcri2-relax,164,P-3m1,Be|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.24588841,-3.4152961366666665,-4.90701947,-1.6356731566666667,-3.4152961366666665,-1.6356731566666667,6e-06,6e-06,0.28056662666666665,0.5051723050000003,False,3.29314707,3.2931468637720394,24.664279,90.0,90.0,120.00000217201472,231.6441155983199,
0.0,2dm-1250,2dm-3665,mp-1892,bottom-up,Mg2As,As1 Mg2,AB2,As-Mg,2,mp-1892_sub_round2highcri2-relax,164,P-3m1,As|Mg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-7.82738666,-2.609128886666667,-3.97734081,-1.3257802699999999,-2.609128886666667,-1.3257802699999999,0.1770668,0.1770668,0.3731590600000001,0.5329529904166663,False,4.12031259,4.120312424081567,23.013137,90.0,90.0,120.00000141235286,338.3504523963352,
4.113,2dm-1251,2dm-4009,mp-570922,bottom-up,SrI2,I2 Sr1,AB2,I-Sr,2,mp-570922_sub_round2highcri2-relax,115,P-4m2,I|Sr,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,4.113,-1.0362,-5.1492,True,False,-9.3244899,-3.1081632999999997,-7.05107721,-2.35035907,-3.1081632999999997,-2.35035907,0.0005116,0.0005116,0.19499018333333318,0.1804018558333338,False,5.33538147,5.33538147,22.656191,90.0,90.0,90.0,644.9378263340082,
0.0,2dm-1252,2dm-5326,mp-9921,bottom-up,HfTe3,Hf1 Te3,AB3,Hf-Te,2,mp-9921_sub_round2highcri2-relax,11,P2_1/m,Hf|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-43.61238172,-5.451547715,-38.09286248,-4.76160781,-5.451547715,-4.76160781,-4e-07,-4e-07,,0.02571059749999982,False,3.97641522,5.961699985126277,25.98885045573944,96.78141282024853,90.0,90.0,611.7864504636774,
0.5279999999999999,2dm-1253,2dm-4912,mp-9996,bottom-up,SnBi2,Bi2 Sn1,AB2,Bi-Sn,2,mp-9996_sub_round2highcri2-relax,26,Pmc2_1,Bi|Sn,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.5279999999999999,-0.9222,-1.4502,False,False,-46.25080151,-3.8542334591666667,-22.3593388,-1.8632782333333333,-3.8542334591666667,-1.8632782333333333,0.0,0.0,,0.08106231249999984,False,4.49828103,12.05865731,25.607718,90.0,90.0,90.0,1389.0453225207027,
0.0,2dm-1254,2dm-4695,mp-540884,bottom-up,ScI,I1 Sc1,AB,I-Sc,2,mp-540884_sub_round2highcri2-relax,164,P-3m1,I|Sc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.69158569,-4.6728964225,-13.82527326,-3.456318315,-4.6728964225,-3.456318315,1.5157025,1.5157025,0.0626411400000002,0.09784925880000017,False,3.78968781,3.7896884161451885,26.270831,90.0,90.0,120.00000335062246,326.7468178073944,
0.7210999999999999,2dm-1255,2dm-4306,mp-582549,bottom-up,B2Se5,B2 Se5,A2B5,B-Se,2,mp-582549_sub_round2highcri2-relax,2,P-1,B|Se,2,P-1,-1,triclinic,spglib,-P 1,0.7210999999999999,-2.2791,-3.0002,False,False,-31.02589516,-4.432270737142857,-29.49414086,-4.213448694285715,-4.432270737142857,-4.213448694285715,0.0,0.0,0.07241446714285615,0,False,3.440105483648841,7.450289357043723,24.13719084942307,95.56468261276673,88.28843187898366,76.65790285598973,598.2246616127366,
0.0,2dm-1256,2dm-4253,mp-484,bottom-up,S3N2,N2 S3,A2B3,N-S,2,mp-484_sub_round2highcri2-static,11,P2_1/m,N|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-49.68794273,-4.968794273,-48.25710788,-4.825710788,-4.968794273,-4.825710788,-8e-06,-8e-06,,0.4162907886370002,False,2.598002,9.795762297510592,26.320880840428803,84.6093687196376,90.0,90.0,666.8883660089017,
0.0,2dm-1257,2dm-4763,mvc-15980,bottom-up,SbI4,I4 Sb1,AB4,I-Sb,2,mvc-15980_sub_round2highcri2-relax,2,P-1,I|Sb,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-21.97677133,-2.197677133,-18.01634757,-1.801634757,-2.197677133,-1.801634757,-4.3e-06,-4.3e-06,0.14467413600000012,0.1330268590000001,False,8.230079747720211,6.609975109976606,23.187840311836915,111.18935704841778,103.43375902375452,80.94585452699602,1140.2156728705406,
2.2385,2dm-1258,2dm-3521,mp-2632,bottom-up,BI3,B1 I3,AB3,B-I,2,mp-2632_sub_round2highcri2-static,26,Pmc2_1,B|I,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,2.2385,-1.933,-4.1715,True,False,-22.74932013,-2.84366501625,-20.08190298,-2.5102378725,-2.84366501625,-2.5102378725,-0.0,-0.0,0.11333672125000005,0.029170378749999948,False,6.860417,8.370306,22.61305,90.0,90.0,90.0,1298.5270249077928,
2.0141999999999998,2dm-1259,2dm-5235,mvc-14464,bottom-up,GeBr3,Br3 Ge1,AB3,Br-Ge,2,mvc-14464_sub_round2highcri2-relax,1,P1,Br|Ge,1,P1,1,triclinic,spglib,P 1,2.0141999999999998,-3.2687,-5.2829,True,False,-23.3499224,-2.9187403,-16.05697561,-2.00712195125,-2.9187403,-2.00712195125,0.0,0.0,0.06683135000000018,0.07322158890625019,False,6.449459961066189,9.410927379751175,24.24130404101447,100.03360634138399,89.28649976134504,61.649079615877255,1267.3383143225094,
0.0,2dm-1260,2dm-5485,mp-20311,bottom-up,OsS,Os1 S1,AB,Os-S,2,mp-20311_sub_round2highcri2-relax,129,P4/nmm,Os|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-30.3589755,-7.589743875,-25.5544594,-6.38861485,-7.589743875,-6.38861485,0.0,0.0,0.107995485,0.3562150000000006,False,3.92401412,3.92401412,22.77902,90.0,90.0,90.0,350.7487716929168,
0.0,2dm-1261,,mp-684898,bottom-up,Au18Se11,Au18 Se11,A11B18,Au-Se,2,mp-684898_sub_round2highcri2-relax,1,P1,Au|Se,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-93.49926006,-3.224112415862069,-60.24845851,-2.0775330520689654,-3.224112415862069,-2.0775330520689654,7.9e-06,7.9e-06,,0.20809955120689638,False,4.864860818552526,4.2993056101452884,52.77210232685009,82.62044680247172,93.0674315048128,56.494370290923776,902.3341579257349,
0.7406000000000001,2dm-1262,2dm-5867,mp-28572,bottom-up,ScF2,F2 Sc1,AB2,F-Sc,2,mp-28572_sub_round2highcri2-relax,187,P-6m2,F|Sc,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.7406000000000001,-2.2664,-3.007,False,False,-19.79219595,-6.59739865,-16.08854886,-5.3628496199999995,-6.59739865,-5.3628496199999995,1.0064028,1.0064028,0.05080492000000003,0.300601038888888,False,3.09796026,3.097960203643705,23.825805,90.0,90.0,120.00000060176733,198.02949912744916,
0.0,2dm-1263,2dm-3640,mp-23194,bottom-up,ScF2,F2 Sc1,AB2,F-Sc,2,mp-23194_sub_round2highcri2-relax,123,P4/mmm,F|Sc,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-19.36554067,-6.4551802233333335,-15.76461863,-5.254872876666666,-6.4551802233333335,-5.254872876666666,-0.0,-0.0,0.0723006633333334,0.4428194655555542,False,2.7615793046420603,2.761585489905921,23.801584012516084,89.99610560477637,89.99561158211577,89.99556041164655,181.51890733600706,
1.7597000000000005,2dm-1264,2dm-5654,mp-557959,bottom-up,Mo3O8,Mo3 O8,A3B8,Mo-O,2,mp-557959_sub_round2highcri2-static,12,C2/m,Mo|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.7597000000000005,-3.925,-5.6847,False,False,-78.11726698,-7.101569725454545,-67.74399905,-6.1585453681818185,-7.101569725454545,-6.1585453681818185,2.0041889,2.0041889,,0.03732569467532443,True,5.5183387202081935,5.517032032213153,26.248058519311407,87.75042544025051,87.76323901639904,64.40614179669896,719.9363662160664,
0.0,2dm-1265,2dm-5133,mp-571033,bottom-up,PtS,Pt1 S1,AB,Pt-S,2,mp-571033_sub_round2highcri2-relax,129,P4/nmm,Pt|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-19.09867336,-4.77466834,-15.43115606,-3.857789015,-4.77466834,-3.857789015,0.4746006,0.4746006,0.19175685999999992,0.7308533324999997,False,3.8627927,3.8627927,22.999467,90.0,90.0,90.0,343.17889821073845,
0.0031999999999996476,2dm-1266,2dm-4073,mp-974434,bottom-up,FeBr4,Br4 Fe1,AB4,Br-Fe,2,mp-974434_sub_round2highcri2-relax,14,P2_1/c,Br|Fe,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0031999999999996476,-4.3765,-4.3797,True,False,-32.84519672,-3.2845196719999996,-24.54940445,-2.454940445,-3.2845196719999996,-2.454940445,8.0030861,8.0030861,,0,False,5.9480960137231005,7.201453016261887,23.393746120970466,99.30333195293558,90.09318125107383,90.03309477912393,988.8869985860881,
1.9769000000000005,2dm-1267,2dm-5204,mp-569960,bottom-up,HgF2,F2 Hg1,AB2,F-Hg,2,mp-569960_sub_round2highcri2-relax,164,P-3m1,F|Hg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.9769000000000005,-5.2227,-7.1996,True,False,-8.14478286,-2.7149276199999997,-4.46114824,-1.4870494133333334,-2.7149276199999997,-1.4870494133333334,-0.0,-0.0,0.17064688333333322,0.059361626666667,False,3.641196,3.6411958349295985,22.956052,90.0,90.0,119.99999207573515,263.5821283485178,
0.0,2dm-1268,2dm-5163,mvc-13941,bottom-up,IrBr4,Br4 Ir1,AB4,Br-Ir,2,mvc-13941_sub_round2highcri2-relax,14,P2_1/c,Br|Ir,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-32.29508113,-3.229508113,-26.24036558,-2.624036558,-3.229508113,-2.624036558,0.162197,0.162197,,0.0853996170000002,False,6.12883199755362,6.530438275117468,23.19163815323275,65.51735756779554,90.20620898346174,89.92127109093178,844.7522358445925,
0.19850000000000012,2dm-1269,2dm-5517,mp-7655,bottom-up,SrC2,C2 Sr1,AB2,C-Sr,2,mp-7655_sub_round2highcri2-relax,164,P-3m1,C|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.19850000000000012,-4.2637,-4.4622,False,False,-10.55458316,-3.5181943866666665,-9.45908976,-3.15302992,-3.5181943866666665,-3.15302992,6.0041699,6.0041699,2.15947772,3.1932752783333336,False,4.22659292,4.22659288520704,24.664279,90.0,90.0,120.00000027230962,381.57498322180015,
0.0,2dm-1270,2dm-5523,mp-505531,bottom-up,RuSe,Ru1 Se1,AB,Ru-Se,2,mp-505531_sub_round2highcri2-relax,129,P4/nmm,Ru|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-26.50127888,-6.62531972,-21.14247184,-5.28561796,-6.62531972,-5.28561796,7e-07,7e-07,0.09739732750000041,0.07498499312499973,False,3.984016,3.984016,22.422642,90.0,90.0,90.0,355.9007726438755,
0.0,2dm-1271,2dm-3160,mp-12750,bottom-up,SmC2,C2 Sm1,AB2,C-Sm,2,mp-12750_sub_round2highcri2-static,123,P4/mmm,C|Sm,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-21.66892297,-7.222974323333333,-20.25329005,-6.7510966833333335,-7.222974323333333,-6.7510966833333335,-4e-07,-4e-07,0.25211912999999964,0.6713131774999992,False,3.60813,3.60813,22.592014,90.0,90.0,90.0,294.11644083359414,
0.8319999999999999,2dm-1272,2dm-5503,mp-7542,bottom-up,SiN3,N3 Si1,AB3,N-Si,2,mp-7542_sub_round2highcri2-relax,164,P-3m1,N|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.8319999999999999,-2.2759,-3.1079,False,False,-55.02756321,-6.87844540125,-53.43369858,-6.6792123225,-6.87844540125,-6.6792123225,-0.0,-0.0,0.06404759375000069,1.2078023356749998,False,5.05796389,5.057963870037152,21.405434,90.0,90.0,120.0000000651583,474.24866425644325,
0.0,2dm-1273,2dm-3290,mp-1416,bottom-up,VI4,I4 V1,AB4,I-V,2,mp-1416_sub_round2highcri2-static,123,P4/mmm,I|V,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-15.84778172,-3.169556344,-11.84263574,-2.368527148,-3.169556344,-2.368527148,0.9962283,0.9962283,0.20338163799999975,0.16489917200000015,False,5.545485,5.545485,23.812503,90.0,90.0,90.0,732.2917097741321,
0.17930000000000001,2dm-1274,2dm-4348,mp-568746,bottom-up,NiN2,N2 Ni1,AB2,N-Ni,2,mp-568746_sub_round2highcri2-relax,2,P-1,N|Ni,2,P-1,-1,triclinic,spglib,-P 1,0.17930000000000001,-2.8355,-3.0148,False,False,-42.48596024,-7.080993373333333,-35.33528869,-5.8892147816666665,-7.080993373333333,-5.8892147816666665,-0.0,-0.0,,0.1750962653444459,False,3.1029171373482467,4.244538868536308,24.942565377115542,105.82241701955516,107.79401439702625,107.17379935871716,274.03663336245677,
3.0316999999999994,2dm-1275,2dm-3694,mp-2125,bottom-up,SO2,O2 S1,AB2,O-S,2,mp-2125_sub_round2highcri2-relax,14,P2_1/c,O|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.0316999999999994,-3.079,-6.1107,False,False,-68.34661023,-5.695550852499999,-62.90845786,-5.242371488333333,-5.695550852499999,-5.242371488333333,-0.0,-0.0,-0.09004521750000016,0.04062685916666631,False,4.8070957,6.261868830218373,24.173050478378624,80.88647299238737,90.0,90.0,718.4572856595929,
0.0,2dm-1276,2dm-4912,mp-9996,bottom-up,PbN2,N2 Pb1,AB2,N-Pb,2,mp-9996_sub_round2highcri2-static,26,Pmc2_1,N|Pb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-75.52052626,-6.293377188333333,-65.80142411,-5.483452009166666,-6.293377188333333,-5.483452009166666,-4.43e-05,-4.43e-05,-1.2187062954166663,0.24662435008000028,False,3.21697,7.030417,25.607718,90.0,90.0,90.0,579.1605539901133,
0.0,2dm-1277,2dm-3922,mp-27411,bottom-up,Bi5B,B1 Bi5,AB5,B-Bi,2,mp-27411_sub_round2highcri2-static,26,Pmc2_1,B|Bi,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-90.63646456,-3.7765193566666664,-54.03141166,-2.251308819166667,-3.7765193566666664,-2.251308819166667,0.0,0.0,,0.5851058547222223,False,6.532255,12.026498,26.806861,90.0,90.0,90.0,2105.9510665728976,
0.0,2dm-1278,2dm-3922,mp-27411,bottom-up,AlBi5,Al1 Bi5,AB5,Al-Bi,2,mp-27411_sub_round2highcri2-static,26,Pmc2_1,Al|Bi,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,False,-83.39556706,-3.474815294166667,-45.05910545,-1.8774627270833333,-3.474815294166667,-1.8774627270833333,0.0,0.0,0.2659476658333333,0.39840601499999995,False,8.368733,13.545605,26.806861,90.0,90.0,90.0,3038.8137419181735,
0.0,2dm-1279,2dm-3922,mp-27411,bottom-up,GaBi5,Bi5 Ga1,AB5,Bi-Ga,2,mp-27411_sub_round2highcri2-static,26,Pmc2_1,Bi|Ga,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-84.10237264,-3.5042655266666665,-37.99498334,-1.5831243058333333,-3.5042655266666665,-1.5831243058333333,0.0,0.0,,0.2504774925000004,False,6.681751,12.650452,26.806861,90.0,90.0,90.0,2265.908104994352,
0.9413,2dm-1280,2dm-3474,mp-2798,bottom-up,GeBi,Bi1 Ge1,AB,Bi-Ge,2,mp-2798_sub_round2highcri2-relax,12,C2/m,Bi|Ge,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.9413,-1.3135,-2.2548,True,False,-49.36135557,-4.1134462975,-23.65711177,-1.9714259808333334,-4.1134462975,-1.9714259808333334,-0.0,-0.0,0.10533496416666632,0.14704927249999944,False,4.24739331,12.345718817246265,24.72614126783406,89.24496987978391,90.0,99.90522144866499,1277.126357715993,
0.05509999999999993,2dm-1281,2dm-3922,mp-27411,bottom-up,InBi5,Bi5 In1,AB5,Bi-In,2,mp-27411_sub_round2highcri2-static,26,Pmc2_1,Bi|In,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.05509999999999993,-1.3285,-1.3836,True,False,-82.88426781,-3.45351115875,-36.91506796,-1.5381278316666667,-3.45351115875,-1.5381278316666667,0.0,0.0,,0.2525503904166668,False,8.26207,14.12908,26.806861,90.0,90.0,90.0,3129.3109281907778,
0.0,2dm-1282,2dm-5866,mp-1371,bottom-up,Si3Pt,Pt1 Si3,AB3,Pt-Si,2,mp-1371_sub_round2highcri2-relax,127,P4/mbm,Pt|Si,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-86.95076461,-5.434422788125,-77.55227421,-4.847017138125,-5.434422788125,-4.847017138125,-0.0,-0.0,0.3650184493750004,0.4849534806250002,False,5.73315679,5.73270105,25.488904,90.0,90.0,90.0,837.7303993261671,
0.0,2dm-1283,2dm-4626,mp-850083,bottom-up,Te5Ru4,Ru4 Te5,A4B5,Ru-Te,2,mp-850083_sub_round2highcri2-static,85,P4/n,Ru|Te,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,0.0,,,False,False,-106.29915071,-5.905508372777778,-82.7391196,-4.596617755555555,-5.905508372777778,-4.596617755555555,1e-07,1e-07,,0.24140711222222233,False,9.018202638626946,9.017137097797448,22.534334087643703,91.24859411495882,90.68784258934599,90.00529934704241,1831.8880815822486,
0.0,2dm-1284,2dm-3496,mp-27684,bottom-up,B4O3,B4 O3,A3B4,B-O,2,mp-27684_sub_round2highcri2-relax,11,P2_1/m,B|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,False,-99.31537113,-7.093955080714286,-96.63820804,-6.902729145714285,-7.093955080714286,-6.902729145714285,0.0,0.0,-0.2066916042857132,0.5982776326190491,False,2.34137087,7.458358701022761,29.614088788142222,61.94925152789492,90.0,90.0,456.3962094073785,
0.0,2dm-1285,2dm-5281,mp-765921,bottom-up,ReCl4,Cl4 Re1,AB4,Cl-Re,2,mp-765921_sub_round2highcri2-static,14,P2_1/c,Cl|Re,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-44.37634655,-4.437634655,-37.88508753,-3.788508753,-4.437634655,-3.788508753,5.4641198,5.4641198,,0.1396623315000003,False,5.627871,6.691356355430564,23.100188849331257,93.36708684861385,90.0,90.0,868.4073029210123,
0.0,2dm-1286,2dm-3922,mp-27411,bottom-up,BSb5,B1 Sb5,AB5,B-Sb,2,mp-27411_sub_round2highcri2-static,26,Pmc2_1,B|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-94.3663474,-3.9319311416666665,-82.87522941,-3.45313455875,-3.9319311416666665,-3.45313455875,0.0016089,0.0016089,,0.6209576863888895,False,7.855866,10.754028,26.806861,90.0,90.0,90.0,2264.7026708713374,
0.0,2dm-1287,2dm-5281,mp-765921,bottom-up,ReBr4,Br4 Re1,AB4,Br-Re,2,mp-765921_sub_round2highcri2-relax,14,P2_1/c,Br|Re,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-39.71285856,-3.971285856,-33.23112526,-3.323112526,-3.971285856,-3.323112526,5.4805668,5.4805668,,0,False,5.92085109,7.101845778476553,23.046684038228367,94.15812699139832,90.0,90.0,966.5384560798964,
2.5913,2dm-1288,2dm-4444,mvc-13239,bottom-up,ZrBr4,Br4 Zr1,AB4,Br-Zr,2,mvc-13239_sub_round2highcri2-static,1,P1,Br|Zr,1,P1,1,triclinic,spglib,P 1,2.5913,-2.5726,-5.1639,False,False,-44.05812844,-4.405812844,-38.08592492,-3.808592492,-4.405812844,-3.808592492,0.0,0.0,,0,False,6.6725952414853555,7.696042715806741,23.60220191099716,77.80514806083694,109.93984512193313,88.74791411939715,1107.834416487792,
0.0,2dm-1289,2dm-5639,mp-583234,bottom-up,P4Cl,Cl1 P4,AB4,Cl-P,2,mp-583234_sub_round2highcri2-relax,10,P2/m,Cl|P,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-91.49302517,-4.574651258499999,-90.83858216,-4.541929108,-4.574651258499999,-4.541929108,9.72e-05,9.72e-05,0.2450297765000009,0.3054559942301589,False,3.22345642,12.801384289031432,35.99099657259848,47.134800104516124,90.0,90.0,1088.555668009653,
0.0,2dm-1290,2dm-5281,mp-765921,bottom-up,TcCl4,Cl4 Tc1,AB4,Cl-Tc,2,mp-765921_sub_round2highcri2-static,14,P2_1/c,Cl|Tc,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-41.3116153,-4.13116153,-34.80718723,-3.480718723,-4.13116153,-3.480718723,5.6053977,5.6053977,,0.0877846265000004,False,5.58492,6.692684046823665,23.10228647737899,93.33842307683314,90.0,90.0,862.0542871175082,
0.5217,2dm-1291,2dm-3403,mp-1443,bottom-up,Ge3I8,Ge3 I8,A3B8,Ge-I,2,mp-1443_sub_round2highcri2-relax,1,P1,Ge|I,1,P1,1,triclinic,spglib,P 1,0.5217,-1.8721,-2.3938,False,False,-56.16475139,-2.552943245,-36.45335488,-1.6569706763636363,-2.552943245,-1.6569706763636363,-0.0,-0.0,,0.13069435340909097,False,7.3561926084428455,8.35677447571877,33.62648881912863,89.65746011151595,90.20031786067996,92.9151612077147,2064.43373199909,
0.5422,2dm-1292,,mvc-15779,bottom-up,NbI5,I5 Nb1,AB5,I-Nb,2,mvc-15779_sub_round2highcri2-static,1,P1,I|Nb,1,P1,1,triclinic,spglib,P 1,0.5422,-1.1111,-1.6533,False,False,,,-31.56740654,-2.630617211666667,,-2.630617211666667,-0.0,-0.0,,,False,7.5900371713382935,9.634300289789861,21.97325491089688,127.02542439510138,74.55852714385284,129.68682182716555,968.7118985192592,
0.0,2dm-1293,2dm-4502,mvc-13531,bottom-up,CrBr4,Br4 Cr1,AB4,Br-Cr,2,mvc-13531_sub_round2highcri2-relax,2,P-1,Br|Cr,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-37.39713108,-3.739713108,-30.25156047,-3.0251560470000003,-3.739713108,-3.0251560470000003,4.0009991,4.0009991,,0.13785918433333233,False,5.8322637942530555,6.897465352693984,23.03267356938144,104.45722025052218,92.70597162410392,90.02604303969011,896.142460162607,
0.78,2dm-1294,,mp-684690,bottom-up,Y2Te3,Te3 Y2,A2B3,Te-Y,2,mp-684690_sub_round2highcri2-static,1,P1,Te|Y,1,P1,1,triclinic,spglib,P 1,0.78,-1.8797,-2.6597,False,False,-55.94048753,-5.594048753,-46.28073674,-4.628073674,-5.594048753,-4.628073674,0.0,0.0,0.4238268929999993,0.10234522699999982,False,7.942445235694987,7.818910756236319,20.273425674478453,94.81068605152227,82.1287102033869,91.0198301354861,1242.724593897009,
1.5267000000000002,2dm-1295,2dm-5005,mp-755066,bottom-up,In2O3,In2 O3,A2B3,In-O,2,mp-755066_sub_round2highcri2-static,31,Pmn2_1,In|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.5267000000000002,-1.9504,-3.4771,False,False,-54.62077291,-5.462077291,-42.62815104,-4.2628151039999995,-5.462077291,-4.2628151039999995,-0.0,-0.0,,0.19208525700000045,False,3.458719936647083,6.421721985996124,25.735537,90.0,90.0,122.73088566287173,480.849791410146,
0.0,2dm-1296,2dm-3809,mp-9922,bottom-up,TiTe3,Te3 Ti1,AB3,Te-Ti,2,mp-9922_sub_round2highcri2-relax,11,P2_1/m,Te|Ti,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-38.45245477,-4.80655684625,-32.14732089,-4.01841511125,-4.80655684625,-4.01841511125,3.6e-06,3.6e-06,,0.046418303749999446,False,3.763975480935409,5.960510245116388,25.930335021294614,96.88196787862093,89.99987666917087,90.0025786265737,577.5611572992756,
0.0,2dm-1297,2dm-5133,mp-571033,bottom-up,TePt,Pt1 Te1,AB,Pt-Te,2,mp-571033_sub_round2highcri2-relax,129,P4/nmm,Pt|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-18.58185499,-4.6454637475,-14.18082626,-3.545206565,-4.6454637475,-3.545206565,-0.1720999,-0.1720999,0.20854258000000003,0.29967423999999987,False,3.950218946333781,3.950218286345028,22.999467000000237,89.99999372070474,89.99998479125586,89.33016842721369,358.864381519838,
2.0677,2dm-1298,,mp-558134,bottom-up,AlBr,Al1 Br1,AB,Al-Br,2,mp-558134_sub_round2highcri2-static,39,Aem2,Al|Br,39,Aem2,mm2,orthorhombic,spglib,A 2 -2c,2.0677,-1.2088,-3.2765,False,False,-22.65369461,-2.83171182625,-20.23144505,-2.52893063125,-2.83171182625,-2.52893063125,0.0,0.0,0.08490820624999973,0.6047276116666667,False,6.285272000001989,6.285344491241988,23.140017808250708,89.95469641952555,89.99999998198098,89.99990884173847,914.1484257628259,
0.0,2dm-1299,,mp-20050,bottom-up,GaN3,Ga1 N3,AB3,Ga-N,2,mp-20050_sub_round2highcri2-relax,164,P-3m1,Ga|N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-50.01234858,-6.2515435725,-43.68564952,-5.46070619,-6.2515435725,-5.46070619,0.000139,0.000139,,0.8034195413100003,False,5.393319670411562,5.393328975108694,21.198255049336336,89.9571872545644,90.04557691312877,120.00439450245193,533.9792892217871,
0.0,2dm-1300,2dm-3563,mp-20738,bottom-up,OsPb2,Os1 Pb2,AB2,Os-Pb,2,mp-20738_sub_round2highcri2-relax,123,P4/mmm,Os|Pb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-16.63249788,-5.54416596,-10.24327138,-3.414423793333333,-5.54416596,-3.414423793333333,-1.04e-05,-1.04e-05,,0.6724684450000007,False,3.2972065207379755,3.2971894207688788,22.803662000128814,90.00012783905092,89.99964270774579,90.07681205559037,247.91011834944,
0.17849999999999966,2dm-1301,2dm-4014,mp-765923,bottom-up,Re2Cl7,Cl7 Re2,A2B7,Cl-Re,2,mp-765923_sub_round2highcri2-relax,13,P2/c,Cl|Re,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.17849999999999966,-3.1217,-3.3002,True,False,-83.87478024,-4.659710013333334,-71.39955137,-3.9666417427777776,-4.659710013333334,-3.9666417427777776,9.999604,9.999604,,0.18010030138888844,False,5.997111279358802,11.998014283091257,23.69029,90.0,90.0,104.5940363761209,1649.5993922093755,
0.0,2dm-1302,2dm-4801,mp-628773,bottom-up,CS,C1 S1,AB,C-S,2,mp-628773_sub_round2highcri2-relax,59,Pmmn,C|S,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-20.84569342,-5.211423355,-20.75352061,-5.1883801525,-5.211423355,-5.1883801525,0.0255942,0.0255942,0.062023720000000004,1.430411537946429,False,2.693154388529439,6.216261710998892,21.993132000000045,90.0000052423105,90.00000494050988,90.37610700428417,368.1868428021576,
0.013900000000000023,2dm-1303,2dm-4626,mp-850083,bottom-up,Os4Se5,Os4 Se5,A4B5,Os-Se,2,mp-850083_sub_round2highcri2-relax,85,P4/n,Os|Se,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,0.013900000000000023,-1.8511,-1.865,False,False,-121.75984984,-6.764436102222223,-100.51641639,-5.584245355,-6.764436102222223,-5.584245355,0.0,0.0,,0.31161645638888835,False,8.61930405172749,8.621975539378681,22.535131439112032,91.13135673380683,90.64440948790649,89.99527618016953,1674.2755626078867,
0.09810000000000008,2dm-1304,2dm-5083,mp-995193,bottom-up,Ge3H,Ge3 H1,AB3,Ge-H,2,mp-995193_sub_round2highcri2-relax,164,P-3m1,Ge|H,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.09810000000000008,-1.9667,-2.0648,True,False,-33.93780358,-4.2422254475,-19.68047445,-2.46005930625,-4.2422254475,-2.46005930625,-0.0,-0.0,0.028075866250000026,0.03476837159500068,False,4.056112971828598,4.0561123865805975,30.11045001222783,90.0042370459523,89.99891512186133,119.99134527218817,429.0478872209992,
0.6100999999999999,2dm-1305,2dm-3922,mp-27411,bottom-up,InSb5,In1 Sb5,AB5,In-Sb,2,mp-27411_sub_round2highcri2-relax,26,Pmc2_1,In|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.6100999999999999,-1.05,-1.6601,True,False,-89.29965321,-3.7208188837500002,-68.22473288,-2.8426972033333335,-3.7208188837500002,-2.8426972033333335,-0.0,-0.0,0.14268207416666634,0.21549433624999947,False,7.95262657,14.11645476,26.806861,90.0,90.0,90.0,3009.415773432152,
0.0,2dm-1306,2dm-3525,mp-20662,bottom-up,Ge4Pd,Ge4 Pd1,AB4,Ge-Pd,2,mp-20662_sub_round2highcri2-static,125,P4/nbm,Ge|Pd,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-46.47348791,-4.647348791000001,-22.46381721,-2.2463817209999997,-4.647348791000001,-2.2463817209999997,-0.0532706,-0.0532706,0.22003824400000038,0.27038234699999997,False,6.202932041691333,6.204209041786148,22.903963000100177,89.99982011216834,90.00029287087416,89.98670948934203,881.4426631467535,
0.6772,2dm-1307,2dm-3828,mp-23261,bottom-up,O5F2,F2 O5,A2B5,F-O,2,mp-23261_sub_round2highcri2-relax,4,P2_1,F|O,4,P2_1,2,monoclinic,spglib,P 2yb,0.6772,-4.639,-5.3162,True,False,-55.51961216,-3.965686582857143,-44.83795311,-3.2027109364285713,-3.965686582857143,-3.2027109364285713,4.0094414,4.0094414,,0,False,3.95470126,9.527749038163948,23.19417392350668,119.99888520595952,90.0,90.0,756.8649803054761,
0.0,2dm-1308,,mp-22116,bottom-up,EuSn2,Eu1 Sn2,AB2,Eu-Sn,2,mp-22116_sub_round2highcri2-relax,164,P-3m1,Eu|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.0136035,-6.004534499999999,-10.2941763,-3.4313921,-6.004534499999999,-3.4313921,7.6294243,7.6294243,0.6693690733333328,0.646759820833334,False,3.3848960176525686,3.385563787921972,24.04033116656845,90.00291241784682,90.00843387315567,120.01071641062917,238.5615750811627,
0.00029999999999996696,2dm-1309,2dm-5503,mp-7542,bottom-up,Bi3C,Bi3 C1,AB3,Bi-C,2,mp-7542_sub_round2highcri2-static,164,P-3m1,Bi|C,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.00029999999999996696,-1.98,-1.9803,True,False,-33.8021479,-4.2252684875,-22.4285632,-2.8035704,-4.2252684875,-2.8035704,-0.0,-0.0,0.19215644749999994,1.004470709375,False,7.919774000010669,7.919775551683331,21.40543400003235,90.00017368491348,89.99982753158547,119.99993228524191,1162.7346856240276,
0.0,2dm-6408,2dm-4991,mp-7991,bottom-up,TlBi,Bi1 Tl1,AB,Bi-Tl,2,mp-7991_sub_round2highcri2-relax,187,P-6m2,Bi|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-5.05491529,-2.527457645,-0.89222841,-0.446114205,-2.527457645,-0.446114205,0.1675042,0.1675042,,0.6202151591666665,False,5.0833418300848825,5.083341871184944,20.000000000313182,89.99944499603092,90.00055705167208,120.00035677053974,447.56663069363844,
0.0,2dm-1311,2dm-4128,mp-863878,bottom-up,NbBr4,Br4 Nb1,AB4,Br-Nb,2,mp-863878_sub_round2highcri2-relax,14,P2_1/c,Br|Nb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-81.67878251,-4.083939125500001,-67.90322563,-3.3951612814999996,-4.083939125500001,-3.3951612814999996,4.0037394,4.0037394,-0.12295619999999952,0.14360046849999808,False,6.3763571,18.269011065021452,24.345569393728255,88.06921147014195,90.0,90.0,2834.398881244286,
0.0,2dm-1312,2dm-5339,mp-8094,bottom-up,Be2Cd,Be2 Cd1,AB2,Be-Cd,2,mp-8094_sub_round2highcri2-static,123,P4/mmm,Be|Cd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-4.82858467,-1.6095282233333332,-1.04047434,-0.34682478,-1.6095282233333332,-0.34682478,5.7e-06,5.7e-06,0.7563564433333334,1.1904568516666667,False,2.6665226328452567,2.6665166329531864,23.983674000020056,89.99984000949253,90.0000019509267,89.32229285018461,170.51983452584136,
0.0,2dm-1313,2dm-5503,mp-7542,bottom-up,Sb3Pb,Pb1 Sb3,AB3,Pb-Sb,2,mp-7542_sub_round2highcri2-static,164,P-3m1,Pb|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-30.37093118,-3.7963663975,-22.42587241,-2.80323405125,-3.7963663975,-2.80323405125,-2.81e-05,-2.81e-05,0.30412824124999993,0.22821961874999985,False,7.882084008237415,7.881707226794142,21.40539898339202,90.0270993212701,90.00524001025752,120.00182280967414,1151.6148587556597,
1.7218,2dm-1314,2dm-4444,mvc-13239,bottom-up,ZrI4,I4 Zr1,AB4,I-Zr,2,mvc-13239_sub_round2highcri2-relax,2,P-1,I|Zr,2,P-1,-1,triclinic,spglib,-P 1,1.7218,-2.0624,-3.7842,False,False,-38.38721428,-3.8387214280000004,-32.0998807,-3.20998807,-3.8387214280000004,-3.20998807,-0.0,-0.0,0.0926670719999998,0.013698211333332821,False,8.383986136685321,7.127988976075131,22.7320196561548,91.90283873816293,95.13980434502123,89.95112159828177,1352.2757831272916,
0.010199999999999765,2dm-1315,2dm-3796,mp-866066,bottom-up,Tl2Te3,Te3 Tl2,A2B3,Te-Tl,2,mp-866066_sub_round2highcri2-relax,189,P-62m,Te|Tl,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,0.010199999999999765,-3.3875,-3.3977,False,False,-13.71634531,-2.743269062,-7.60073683,-1.520147366,-2.743269062,-1.520147366,0.0,0.0,,0.2803172429999998,False,7.689946155673142,7.690230219734437,20.011829118824235,90.00049968341334,89.9915522018853,120.55129515565207,1019.15572193956,
0.27649999999999997,2dm-1316,2dm-4128,mp-863878,bottom-up,NbCl4,Cl4 Nb1,AB4,Cl-Nb,2,mp-863878_sub_round2highcri2-relax,14,P2_1/c,Cl|Nb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.27649999999999997,-3.6597,-3.9362,False,False,-93.364875,-4.66824375,-81.17117873,-4.0585589365,-4.66824375,-4.0585589365,0.0,0.0,,0.08336791099999985,False,6.05639377,11.801733608727515,24.507582995969468,87.8910308300249,90.0,90.0,1750.5161523446277,
0.0,2dm-1317,2dm-5505,mp-8033,bottom-up,PuBr3,Br3 Pu1,AB3,Br-Pu,2,mp-8033_sub_round2highcri2-static,187,P-6m2,Br|Pu,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-23.99184641,-5.9979616025,-20.44006862,-5.110017155,-5.9979616025,-5.110017155,5.0002159,5.0002159,0.32436692874999995,0.3453686874999997,False,4.97925336391371,4.973223336131306,24.72821111341492,89.99960987742232,90.00986745445425,119.17241596728628,534.6716340987997,
1.2080000000000002,2dm-1318,2dm-5529,mp-2128,bottom-up,PtC4,C4 Pt1,AB4,C-Pt,2,mp-2128_sub_round2highcri2-relax,65,Cmmm,C|Pt,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,1.2080000000000002,-3.3156,-4.5236,False,False,-68.77707394,-6.877707394,-65.56754506,-6.556754506,-6.877707394,-6.556754506,4e-07,4e-07,0.8335080530000001,1.7130359720000001,False,7.376443180000026,4.8198780100000045,22.926359000000105,90.00000502046609,90.00000961410277,89.99999925500806,815.1135948941426,
0.0374000000000001,2dm-1319,2dm-4993,mp-765332,bottom-up,Tc3I8,I8 Tc3,A3B8,I-Tc,2,mp-765332_sub_round2highcri2-static,1,P1,I|Tc,1,P1,1,triclinic,spglib,P 1,0.0374000000000001,-1.8153,-1.8527,False,False,-42.98922168,-3.908111061818182,-34.08423094,-3.098566449090909,-3.908111061818182,-3.098566449090909,5.0009481,5.0009481,,0.021698438181818158,False,7.794135003605596,7.794771977073992,22.151499915573144,79.62914372267718,81.96497710312566,62.34889927395242,1170.1601402989636,
0.0,2dm-1320,2dm-4014,mp-765923,bottom-up,Re2Br7,Br7 Re2,A2B7,Br-Re,2,mp-765923_sub_round2highcri2-relax,13,P2/c,Br|Re,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-75.95853786,-4.2199187700000005,-63.86362178,-3.547978987777778,-4.2199187700000005,-3.547978987777778,0.2532758,0.2532758,,0,False,5.9855019169664,12.133717395821348,23.69029,90.0,90.0,98.93083834437245,1699.6811602745743,
0.0,2dm-1321,,mp-20050,bottom-up,BAs3,As3 B1,AB3,As-B,2,mp-20050_sub_round2highcri2-static,164,P-3m1,As|B,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-38.51409911,-4.81426238875,-36.50139111,-4.56267388875,-4.81426238875,-4.56267388875,0.0179955,0.0179955,0.1591720112499999,0.3985773112500004,False,6.979687000149004,6.979687985990348,21.198253000227048,89.99954058305038,90.00045959200351,119.99941070147993,894.3453181148982,
0.0,2dm-1322,2dm-5503,mp-7542,bottom-up,SnSb3,Sb3 Sn1,AB3,Sb-Sn,2,mp-7542_sub_round2highcri2-relax,164,P-3m1,Sb|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-30.81758989,-3.85219873625,-22.6421903,-2.8302737875,-3.85219873625,-2.8302737875,-2.44e-05,-2.44e-05,0.3346356837500002,0.24597158125000007,False,7.787437262537943,7.78811545302237,21.4054263493395,89.99792179491664,90.00678499450031,120.00509962642023,1124.2402591526218,
0.0,2dm-1323,2dm-3719,mp-2706,bottom-up,PbBr4,Br4 Pb1,AB4,Br-Pb,2,mp-2706_sub_round2highcri2-static,123,P4/mmm,Br|Pb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-11.63189934,-2.326379868,-7.91232976,-1.5824659520000002,-2.326379868,-1.5824659520000002,-6e-07,-6e-07,,0.2783285039999992,False,5.66590694995082,5.666001001729615,23.818274003063298,89.99999757175603,90.08394154903029,90.00283144019768,764.6380494179558,
0.0,2dm-1324,2dm-3506,mp-2793,bottom-up,CuTe,Cu1 Te1,AB,Cu-Te,2,mp-2793_sub_round2highcri2-relax,10,P2/m,Cu|Te,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-14.39067744,-3.59766936,-6.568233,-1.64205825,-3.59766936,-1.64205825,-1.44e-05,-1.44e-05,0.11286450999999986,0.08583022750000024,False,3.8783869805193185,3.902758484883879,23.046346443861324,77.00495385789756,89.99964913117797,89.9980720990259,339.9049606650715,
0.0,2dm-1325,2dm-5426,mp-850937,bottom-up,NbCl4,Cl4 Nb1,AB4,Cl-Nb,2,mp-850937_sub_round2highcri2-relax,14,P2_1/c,Cl|Nb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-92.66230977,-4.6331154885,-80.83230045,-4.0416150225,-4.6331154885,-4.0416150225,3.9985092,3.9985092,,0.11849617250000044,False,6.06415752,9.039332154721887,25.822726514352578,102.29512153944283,90.0,90.0,1383.030626275895,
9.999999999976694e-05,2dm-1326,,mp-20050,bottom-up,Bi3B,B1 Bi3,AB3,B-Bi,2,mp-20050_sub_round2highcri2-static,164,P-3m1,B|Bi,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",9.999999999976694e-05,-2.7267,-2.7268,True,False,-30.82076248,-3.85259531,-19.40586194,-2.4257327425,-3.85259531,-2.4257327425,-0.0,-0.0,0.1920907074999998,0.7407200395833335,False,8.134103000006146,8.134178335353855,21.198253000049156,90.00025014997384,89.99988418612342,119.99960663239085,1214.6629409329375,
0.0,2dm-1327,2dm-4972,mp-570136,bottom-up,AuCl,Au1 Cl1,AB,Au-Cl,2,mp-570136_sub_round2highcri2-relax,164,P-3m1,Au|Cl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.83735677,-2.4593391925,-5.82705348,-1.45676337,-2.4593391925,-1.45676337,0.0032023,0.0032023,,0.3123359862499999,False,3.5478907405476714,3.547903910842886,23.81471700024419,90.00044868149273,89.99960737111115,119.99790549128726,259.61352171402217,
0.05909999999999993,2dm-1328,2dm-4014,mp-765923,bottom-up,Tc2Br7,Br7 Tc2,A2B7,Br-Tc,2,mp-765923_sub_round2highcri2-relax,13,P2/c,Br|Tc,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.05909999999999993,-3.6397,-3.6988,False,False,-70.75022754,-3.9305681966666666,-58.08460887,-3.2269227149999997,-3.9305681966666666,-3.2269227149999997,10.0042013,10.0042013,,0.03669453125000066,False,6.470152963057397,12.650489349104559,23.69029,90.0,90.0,103.78853185430994,1883.184526575643,
0.0,2dm-1329,2dm-5529,mp-2128,bottom-up,Si4Pt,Pt1 Si4,AB4,Pt-Si,2,mp-2128_sub_round2highcri2-static,125,P4/nbm,Pt|Si,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-53.57675333,-5.357675333,-48.08834593,-4.808834593,-5.357675333,-4.808834593,-0.0640914,-0.0640914,0.4122145029999995,0.4628989799999994,False,5.922612172152419,5.9293571724385945,22.926359000000023,90.00000000060272,90.00000249912243,89.97236723746147,805.1113426703245,
0.6232000000000002,2dm-1330,2dm-3474,mp-2798,bottom-up,SbPb,Pb1 Sb1,AB,Pb-Sb,2,mp-2798_sub_round2highcri2-relax,12,C2/m,Pb|Sb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.6232000000000002,-1.3977,-2.0209,False,False,-44.16413517,-3.6803445975,-27.62972567,-2.3024771391666667,-3.6803445975,-2.3024771391666667,-0.0,-0.0,,0.24106616000000036,False,4.47867224,13.264544442980505,24.720479784167384,90.29512225675575,90.0,99.71928737834529,1447.4842778979491,
0.07109999999999994,2dm-1331,2dm-4993,mp-765332,bottom-up,Re3I8,I8 Re3,A3B8,I-Re,2,mp-765332_sub_round2highcri2-relax,1,P1,I|Re,1,P1,1,triclinic,spglib,P 1,0.07109999999999994,-1.5722,-1.6433,False,False,-45.99778297,-4.181616633636364,-37.14657444,-3.376961312727273,-4.181616633636364,-3.376961312727273,5.0038251,5.0038251,,0.38175227065656525,False,7.829900644932604,7.827894743003573,22.35930777063682,76.05585247834719,79.655501311188,63.03688836230455,1181.552970027131,
0.0,2dm-1332,2dm-5503,mp-7542,bottom-up,Bi3Pb,Bi3 Pb1,AB3,Bi-Pb,2,mp-7542_sub_round2highcri2-static,164,P-3m1,Bi|Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-29.00282585,-3.62535323125,-13.53673316,-1.692091645,-3.62535323125,-1.692091645,-4.6e-06,-4.6e-06,,0.2270955299999997,False,8.070343418320808,8.069079988266383,21.405421002550874,89.99871627461137,90.00164264221578,119.96832071541861,1207.5607526603076,
1.4417,2dm-1333,2dm-5760,mp-27747,bottom-up,PtF2,F2 Pt1,AB2,F-Pt,2,mp-27747_sub_round2highcri2-static,14,P2_1/c,F|Pt,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.4417,-4.3344,-5.7761,False,False,-49.2136999,-4.101141658333334,-35.02407798,-2.918673165,-4.101141658333334,-2.918673165,-0.0,-0.0,0.10211767083333312,0.1857727691666664,False,5.531018050382949,7.5144260000112455,26.305533443630107,89.99999787952585,96.49489998812435,90.00019171026129,1086.3047653195767,
0.0,2dm-1334,,mp-22116,bottom-up,EuSi2,Eu1 Si2,AB2,Eu-Si,2,mp-22116_sub_round2highcri2-relax,164,P-3m1,Eu|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.68627885,-6.228759616666667,-15.20111819,-5.067039396666667,-6.228759616666667,-5.067039396666667,7.5079041,7.5079041,,1.3523586183333336,False,3.0141750300913386,3.0141838002052483,24.04033100027754,90.00039532098397,89.99947141862445,120.00063423162979,189.15006644948588,
0.0,2dm-1335,2dm-5281,mp-765921,bottom-up,TcI4,I4 Tc1,AB4,I-Tc,2,mp-765921_sub_round2highcri2-relax,14,P2_1/c,I|Tc,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-32.94593426,-3.294593426,-26.26439637,-2.626439637,-3.294593426,-2.626439637,2.0105556,2.0105556,,0,False,6.13207278,7.58585170600833,23.074324105420754,95.02895643910546,90.0,90.0,1069.2163849282247,
0.0,2dm-1336,2dm-4327,mvc-5760,bottom-up,NO2,N1 O2,AB2,N-O,2,mvc-5760_sub_round2highcri2-relax,6,Pm,N|O,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,,,-117.23224862,-4.884677025833333,,-4.884677025833333,1.9470701,1.9470701,,,False,2.39327163,6.225599020129642,30.9714815317677,89.292185440602,90.0,90.0,461.42591041128935,
0.0,2dm-1337,2dm-5505,mp-8033,bottom-up,PuCl3,Cl3 Pu1,AB3,Cl-Pu,2,mp-8033_sub_round2highcri2-static,187,P-6m2,Cl|Pu,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-26.00156357,-6.5003908925,-22.46229309,-5.6155732725,-6.5003908925,-5.6155732725,5.0000392,5.0000392,0.40111620375,0.35843835500000054,False,4.810658079395063,4.811371276172937,24.728211000143844,90.00030396721252,90.00007045089718,120.01592863230185,495.59505112679716,
0.0008999999999999009,2dm-1338,2dm-5503,mp-7542,bottom-up,CN3,C1 N3,AB3,C-N,2,mp-7542_sub_round2highcri2-static,164,P-3m1,C|N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0008999999999999009,-1.6491,-1.65,True,False,-57.7597557,-7.2199694625,-56.19822409,-7.02477801125,-7.2199694625,-7.02477801125,0.0,0.0,-0.5736847399999991,1.0504401738400002,False,4.726055000030575,4.726052848896847,21.40543400004048,89.99982487186793,90.00019870126886,119.99964422109402,414.0507461580244,
0.0,2dm-1339,2dm-5064,mp-570356,bottom-up,Mg5Co,Co1 Mg5,AB5,Co-Mg,2,mp-570356_sub_round2highcri2-static,26,Pmc2_1,Co|Mg,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-26.11189693,-2.1759914108333334,-3.62017178,-0.3016809816666667,-2.1759914108333334,-0.3016809816666667,0.0101284,0.0101284,0.26687151500000006,0.3551875104166671,False,5.518759,6.54295,25.78836,90.0,90.0,90.0,931.1909679922131,
0.0,2dm-1340,2dm-4185,mp-765924,bottom-up,Tc2Br5,Br5 Tc2,A2B5,Br-Tc,2,mp-765924_sub_round2highcri2-static,13,P2/c,Br|Tc,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-55.69173036,-3.97798074,-45.12142311,-3.222958793571429,-3.97798074,-3.222958793571429,3.13535,3.13535,,0.5173777944047626,False,5.969191033323193,6.462254636019382,25.167624693306397,90.71650416008853,90.0092420270549,90.00771331766582,970.7509065454674,
0.0,2dm-1341,2dm-5503,mp-7542,bottom-up,SiBi3,Bi3 Si1,AB3,Bi-Si,2,mp-7542_sub_round2highcri2-static,164,P-3m1,Bi|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-30.50489957,-3.81311244625,-19.04698573,-2.38087321625,-3.81311244625,-2.38087321625,5.67e-05,5.67e-05,0.2759966675000003,0.46691287749999955,False,7.767523431644477,7.767294268019206,21.405379203825472,89.98037734798739,90.03827377154637,119.9984901268359,1118.4392485264877,
0.0,2dm-6409,2dm-3941,mp-7597,bottom-up,TaTe2,Ta1 Te2,AB2,Ta-Te,2,mp-7597_sub_round2highcri2-relax,187,P-6m2,Ta|Te,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-76.37162526,-6.364302105,-65.73251046,-5.477709205,-6.364302105,-5.477709205,-0.1185256,-0.1185256,,0.045415099444443996,False,7.412509110000931,7.412503590203787,23.39691000000023,90.0000146809694,89.99998701765121,119.99996420820153,1113.318561158729,
2.5788,2dm-1343,,mp-558134,bottom-up,GaBr,Br1 Ga1,AB,Br-Ga,2,mp-558134_sub_round2highcri2-static,129,P4/nmm,Br|Ga,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.5788,-1.2314,-3.8102,True,False,-22.87835051,-2.85979381375,-6.04613555,-1.5115338875,-2.85979381375,-1.5115338875,0.0,0.0,0.10382001625000004,0.05710873437499986,False,6.246806000254931,6.24634448545035,23.140018792879037,89.95486252207151,90.00012630744976,90.00102732855876,902.916362130014,
0.0,2dm-1344,2dm-5503,mp-7542,bottom-up,SnBi3,Bi3 Sn1,AB3,Bi-Sn,2,mp-7542_sub_round2highcri2-relax,164,P-3m1,Bi|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-29.42541065,-3.67817633125,-13.72981923,-1.71622740375,-3.67817633125,-1.71622740375,9.2e-06,9.2e-06,0.27548862499999993,0.24785673125000018,False,8.00771062382171,8.005733523578153,21.40543227650419,89.98254527269684,89.99742499107866,120.00574963903526,1188.335138128887,
0.0,2dm-1345,2dm-3922,mp-27411,bottom-up,InN5,In1 N5,AB5,In-N,2,mp-27411_sub_round2highcri2-relax,26,Pmc2_1,In|N,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-150.81804696,-6.28408529,-138.05120848,-5.752133686666667,-6.28408529,-5.752133686666667,1.8050619,1.8050619,,0.8315420950799997,False,3.43090104,5.82747213,26.806861,90.0,90.0,90.0,535.962444396792,
0.0,2dm-1346,2dm-5529,mp-2128,bottom-up,Ge4Pt,Ge4 Pt1,AB4,Ge-Pt,2,mp-2128_sub_round2highcri2-static,125,P4/nbm,Ge|Pt,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-48.8861186,-4.88861186,-25.74072321,-2.574072321,-4.88861186,-2.574072321,-0.0025715,-0.0025715,,0.2288334502499998,False,6.188303032888258,6.19572303284887,22.92635900000055,89.99998075664803,90.00001675505916,89.98819294458258,879.0197785056607,
0.5255000000000001,2dm-1347,2dm-3719,mp-2706,bottom-up,PbCl4,Cl4 Pb1,AB4,Cl-Pb,2,mp-2706_sub_round2highcri2-relax,123,P4/mmm,Cl|Pb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.5255000000000001,-5.6631,-6.1886,False,False,-13.56469224,-2.712938448,-9.85129527,-1.970259054,-2.712938448,-1.970259054,0.0,0.0,,0.12173972399999977,False,5.323341554955921,5.323485400005069,23.818287967266528,90.00000655573261,90.1335974598843,89.99984220587413,674.978221805121,
0.0,2dm-1348,,mp-20050,bottom-up,BSb3,B1 Sb3,AB3,B-Sb,2,mp-20050_sub_round2highcri2-static,164,P-3m1,B|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-33.478294,-4.18478675,-29.54088599,-3.69261074875,-4.18478675,-3.69261074875,3.52e-05,3.52e-05,0.18459139250000023,0.5806658545833336,False,7.822066002287503,7.82093744272079,21.198253072195808,89.99143788429011,90.00081110893512,120.00742752174467,1122.9966926580566,
0.19910000000000005,2dm-1349,2dm-4629,mp-568971,bottom-up,TeAu2,Au2 Te1,AB2,Au-Te,2,mp-568971_sub_round2highcri2-relax,26,Pmc2_1,Au|Te,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.19910000000000005,-2.1741,-2.3732,False,False,-18.99248798,-3.1654146633333333,-10.41883558,-1.7364725966666665,-3.1654146633333333,-1.7364725966666665,0.0,0.0,0.2114755658333336,0.10632404666666684,False,4.871107493199867,5.984739420266257,23.357088562392168,89.99034410921603,90.25260874927454,90.03518889280609,680.9063083656538,
0.5678999999999998,2dm-1350,2dm-3922,mp-27411,bottom-up,GaSb5,Ga1 Sb5,AB5,Ga-Sb,2,mp-27411_sub_round2highcri2-relax,26,Pmc2_1,Ga|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.5678999999999998,-1.3398,-1.9077,False,False,-89.49846387,-3.72910266125,-67.82117408,-2.8258822533333334,-3.72910266125,-2.8258822533333334,-0.0,-0.0,0.14411473416666665,0.2699877704166669,False,7.93408226,13.9326515,26.806861,90.0,90.0,90.0,2963.3055572765275,
0.0,2dm-1351,2dm-5531,mp-570197,bottom-up,NiN2,N2 Ni1,AB2,N-Ni,2,mp-570197_sub_round2highcri2-relax,123,P4/mmm,N|Ni,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-19.73353767,-6.57784589,-16.09748973,-5.3658299099999995,-6.57784589,-5.3658299099999995,2e-06,2e-06,,0.6782437486777786,False,2.8908834454119527,2.8908615780498605,23.5304691366367,89.99273285842378,89.99555127544771,89.96783634345356,196.64748295643662,
0.0,2dm-1352,2dm-3380,mp-12693,bottom-up,Ca2Ir,Ca2 Ir1,AB2,Ca-Ir,2,mp-12693_sub_round2highcri2-relax,123,P4/mmm,Ca|Ir,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.0564293,-4.3521431,-8.17491052,-2.724970173333333,-4.3521431,-2.724970173333333,0.0001524,0.0001524,0.2294942200000003,0.12453775799999978,False,3.481227,3.481227,24.358006,90.0,90.0,90.0,295.19324795668393,
0.0,2dm-1353,2dm-5824,mp-7541,bottom-up,GeBi3,Bi3 Ge1,AB3,Bi-Ge,2,mp-7541_sub_round2highcri2-static,164,P-3m1,Bi|Ge,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-30.11032797,-3.76379099625,-14.14919781,-1.76864972625,-3.76379099625,-1.76864972625,7e-07,7e-07,,0.3155792562500004,False,7.817106183695217,7.856645793337129,21.68013637755697,89.90247165492744,90.07046237693011,120.16920526176462,1151.1506051780252,
0.1491,2dm-1354,2dm-5206,mp-29950,bottom-up,Ta3I8,I8 Ta3,A3B8,I-Ta,2,mp-29950_sub_round2highcri2-relax,156,P3m1,I|Ta,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.1491,-1.2043,-1.3534,False,False,-52.14655682,-4.740596074545454,-44.36563086,-4.033239169090909,-4.740596074545454,-4.033239169090909,0.9949677,0.9949677,0.09030973045454527,0.07187933853693274,False,7.605781,7.60578076362197,23.495154,90.0,90.0,120.00000537736473,1177.054367398127,
0.025700000000000056,2dm-6410,2dm-3859,mp-556225,bottom-up,Cu2Se,Cu2 Se1,AB2,Cu-Se,2,mp-556225_sub_round2highcri2-static,51,Pmma,Cu|Se,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.025700000000000056,-2.8508,-2.8765,False,False,-23.4606096,-3.9101016000000004,-9.06335327,-1.5105588783333335,-3.9101016000000004,-1.5105588783333335,3e-07,3e-07,,0.09848734499999923,False,4.224838001088444,5.1395720405198135,23.07033219109818,89.98555517489788,90.00260096569023,89.99998774388523,500.94592998407126,
1.3019,2dm-1356,2dm-3474,mp-2798,bottom-up,SnSb,Sb1 Sn1,AB,Sb-Sn,2,mp-2798_sub_round2highcri2-relax,12,C2/m,Sb|Sn,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.3019,-0.7476,-2.0495,False,False,-48.34580579,-4.028817149166667,-30.94678869,-2.5788990575,-4.028817149166667,-2.5788990575,-0.0,-0.0,,0.03976221083333353,False,4.35949416,12.852630650397979,24.723231744050768,90.13677150770314,90.0,99.76429579669448,1365.1953233614286,
0.0,2dm-1357,2dm-3670,mp-2330,bottom-up,V2Te3,Te3 V2,A2B3,Te-V,2,mp-2330_sub_round2highcri2-relax,11,P2_1/m,Te|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-58.0044549,-5.8004454899999995,-45.60226181,-4.560226181,-5.8004454899999995,-4.560226181,2.2697159,2.2697159,0.1213477910000007,0.0359158430000015,False,3.6516751504406866,9.98889701065892,23.989866491066095,110.2106484409926,89.99850574508152,90.00142550190671,821.1809107771687,
0.03819999999999979,2dm-1358,2dm-4305,mp-31053,bottom-up,Cu2Te,Cu2 Te1,AB2,Cu-Te,2,mp-31053_sub_round2highcri2-static,4,P2_1,Cu|Te,4,P2_1,2,monoclinic,spglib,P 2yb,0.03819999999999979,-2.5123,-2.5505,False,False,-22.55451239,-3.759085398333333,-7.8134497,-1.3022416166666666,-3.759085398333333,-1.3022416166666666,0.0,0.0,0.10222993666666658,0.06301175000000026,False,4.9124050004162925,4.936010143416746,22.5181641007762,105.85399735014106,89.99970505429069,89.99865551028891,525.2434378883521,
0.0,2dm-1359,2dm-5426,mp-850937,bottom-up,NbBr4,Br4 Nb1,AB4,Br-Nb,2,mp-850937_sub_round2highcri2-relax,14,P2_1/c,Br|Nb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-82.23421612,-4.111710806,-70.35339651,-3.5176698254999996,-4.111710806,-3.5176698254999996,3.9997926,3.9997926,,0.11582878799999907,False,6.454668770127256,9.553914580922637,26.098747184010577,105.52287804622279,90.00530281250028,90.00194620036062,1550.7341827193868,
0.0,2dm-1360,2dm-4763,mvc-15980,bottom-up,I4N,I4 N1,AB4,I-N,2,mvc-15980_sub_round2highcri2-static,1,P1,I|N,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-22.47890266,-2.2478902659999997,-19.37527749,-1.9375277489999998,-2.2478902659999997,-1.9375277489999998,-9e-07,-9e-07,0.16327876899999993,0.5784002825000005,False,6.340628716625348,6.010659748802123,22.913483627445284,96.32370976602559,111.00079521910018,83.84280901257954,808.1325559754401,
0.0,2dm-1361,2dm-3758,mp-2294,bottom-up,Tl3Co,Co1 Tl3,AB3,Co-Tl,2,mp-2294_sub_round2highcri2-relax,187,P-6m2,Co|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-11.55163407,-2.8879085175,-3.31216702,-0.828041755,-2.8879085175,-0.828041755,5.56e-05,5.56e-05,0.2739437237500001,0.6649958837500001,False,4.3644742700099854,4.364474396191831,25.130912000000922,90.00002407768831,89.99997090525689,120.00025011692782,414.573629908077,
0.0,2dm-1362,2dm-5163,mvc-13941,bottom-up,RhBr4,Br4 Rh1,AB4,Br-Rh,2,mvc-13941_sub_round2highcri2-relax,10,P2/m,Br|Rh,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-30.2394582,-3.0239458200000002,-23.17886526,-2.3178865259999997,-3.0239458200000002,-2.3178865259999997,0.599483,0.599483,,0.10973936999999978,False,6.780637904865108,6.783618641129014,23.74379102384491,67.86385278774185,112.96558048745132,115.77845942561139,876.8012133781048,
2.0792,2dm-1363,2dm-4444,mvc-13239,bottom-up,HfI4,Hf1 I4,AB4,Hf-I,2,mvc-13239_sub_round2highcri2-relax,2,P-1,Hf|I,2,P-1,-1,triclinic,spglib,-P 1,2.0792,-1.4889,-3.5681,False,False,-41.08730059,-4.108730059,-34.98133648,-3.4981336480000005,-4.108730059,-3.4981336480000005,0.0,0.0,,0.01421424800000004,False,7.10925195648959,8.340206534441482,24.065895635934126,107.37136938789277,70.00447505769539,89.21186727449856,1269.0330154952555,
0.9070999999999998,2dm-1364,2dm-3697,mp-23174,bottom-up,TcF3,F3 Tc1,AB3,F-Tc,2,mp-23174_sub_round2highcri2-relax,164,P-3m1,F|Tc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9070999999999998,-5.4648,-6.3719,False,False,-141.27913143,-5.886630476250001,-112.47984085,-4.686660035416667,-5.886630476250001,-4.686660035416667,0.0,0.0,0.04671397208333339,0,False,8.699853320256882,8.699766904633888,26.856057961235724,90.00100887764904,89.9991262614532,120.00020371840489,1760.319713949968,
2.1597999999999997,2dm-1365,2dm-5856,mp-775847,bottom-up,Nb2O5,Nb2 O5,A2B5,Nb-O,2,mp-775847_sub_round2highcri2-relax,31,Pmn2_1,Nb|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.1597999999999997,-4.3634,-6.5232,False,False,-124.18741295,-8.87052949642857,-111.82693089,-7.987637920714286,-8.87052949642857,-7.987637920714286,-2.3e-06,-2.3e-06,,0.09572713000000022,False,7.11091524,3.88649793,26.154974,90.0,90.0,90.0,722.8334392177135,
3.4256,2dm-1366,2dm-3502,mp-23273,bottom-up,SF,F1 S1,AB,F-S,2,mp-23273_sub_round2highcri2-static,2,P-1,F|S,2,P-1,-1,triclinic,spglib,-P 1,3.4256,-1.9462,-5.3718,False,False,-62.70343593,-3.918964745625,-54.13693606,-3.38355850375,-3.918964745625,-3.38355850375,0.0,0.0,-0.06288476749999994,0,False,6.032381406192168,7.459096074001527,25.36203287201704,100.87098092545011,101.48830301022618,90.54241411840526,1096.9482383492107,
0.22019999999999995,2dm-1367,2dm-5426,mp-850937,bottom-up,TaBr4,Br4 Ta1,AB4,Br-Ta,2,mp-850937_sub_round2highcri2-relax,14,P2_1/c,Br|Ta,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.22019999999999995,-1.886,-2.1062,False,False,-88.22230966,-4.411115483,-75.93440543,-3.7967202715,-4.411115483,-3.7967202715,4.0001701,4.0001701,,0.202416577766666,False,6.23827549,13.360105553180352,28.223811817118044,130.3142417514635,90.0,90.0,1793.6357335569328,
0.4765999999999999,2dm-1368,,mvc-15779,bottom-up,NbBr5,Br5 Nb1,AB5,Br-Nb,2,mvc-15779_sub_round2highcri2-relax,1,P1,Br|Nb,1,P1,1,triclinic,spglib,P 1,0.4765999999999999,-3.5063,-3.9829,False,False,,,-36.86971365,-3.0724761375000003,,-3.0724761375000003,-1e-05,-1e-05,,,False,7.434181720583762,7.415628449487104,25.360226915448354,70.58978716344356,111.80959946306632,122.50681066249595,1078.8238464675994,
0.0,2dm-1369,2dm-4073,mp-974434,bottom-up,OsBr4,Br4 Os1,AB4,Br-Os,2,mp-974434_sub_round2highcri2-relax,14,P2_1/c,Br|Os,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,,,,-29.37775532,-2.937775532,,-2.937775532,3.8463937,3.8463937,,,False,6.224622021237219,6.614418837512267,23.352966326251302,96.22978054410953,90.0339021528606,90.00193508419628,955.8162456331744,
0.0,2dm-1370,2dm-4128,mp-863878,bottom-up,NbI4,I4 Nb1,AB4,I-Nb,2,mp-863878_sub_round2highcri2-static,14,P2_1/c,I|Nb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-64.89910885,-3.2449554425000002,-51.61028706,-2.580514353,-3.2449554425000002,-2.580514353,0.6776132,0.6776132,,0.4572167809999983,False,5.03656,15.631732918237983,25.71745448525359,63.7902120782276,90.0,90.0,1816.5615677157284,
1.8242999999999991,2dm-1371,2dm-3697,mp-23174,bottom-up,MnF3,F3 Mn1,AB3,F-Mn,2,mp-23174_sub_round2highcri2-static,164,P-3m1,F|Mn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.8242999999999991,-6.6325,-8.4568,True,False,-132.93181797,-5.53882574875,-99.5648798,-4.148536658333334,-5.53882574875,-4.148536658333334,23.9965656,23.9965656,0.07688814458333315,0.17758572666666783,True,10.556019,10.556018215808507,26.856058,90.0,90.0,119.99999932371395,2591.631172453906,
0.3955000000000002,2dm-1372,2dm-5005,mp-755066,bottom-up,Tl2O3,O3 Tl2,A2B3,O-Tl,2,mp-755066_sub_round2highcri2-relax,7,Pc,O|Tl,7,Pc,m,monoclinic,spglib,P -2yc,0.3955000000000002,-3.2026,-3.5981,True,False,-44.63718787,-4.4637187869999995,-33.26159613,-3.326159613,-4.4637187869999995,-3.326159613,0.0,0.0,,0.14117914450000058,False,3.579834980390976,6.544490826475337,25.735537,90.0,90.0,121.09496473942623,516.3026766247393,
0.4061999999999999,2dm-1373,2dm-3922,mp-27411,bottom-up,AlSb5,Al1 Sb5,AB5,Al-Sb,2,mp-27411_sub_round2highcri2-relax,26,Pmc2_1,Al|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.4061999999999999,-1.3645,-1.7707,True,False,-89.61158342,-3.7338159758333336,-76.20882432,-3.1753676800000004,-3.7338159758333336,-3.1753676800000004,0.0,0.0,0.1993257962499997,0.38458999416666684,False,7.92421681,13.76537712,26.806861,90.0,90.0,90.0,2924.0879149765,
3.1231999999999998,2dm-1374,2dm-5656,mp-776041,bottom-up,Nb2O5,Nb2 O5,A2B5,Nb-O,2,mp-776041_sub_round2highcri2-relax,4,P2_1,Nb|O,4,P2_1,2,monoclinic,spglib,P 2yb,3.1231999999999998,-4.2237,-7.3469,False,False,-122.38554048,-8.741824320000001,-108.5752315,-7.755373678571429,-8.741824320000001,-7.755373678571429,0.0,0.0,,0.22443230642856804,False,6.04450815,11.019968298438608,24.381711108129803,98.61590556798085,90.0,90.0,1605.7448679082197,
0.0,2dm-1375,,mp-684898,bottom-up,Te11Au18,Au18 Te11,A11B18,Au-Te,2,mp-684898_sub_round2highcri2-relax,1,P1,Au|Te,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-92.11149845,-3.1762585672413794,-56.4207314,-1.9455424620689656,-3.1762585672413794,-1.9455424620689656,-1.2e-06,-1.2e-06,,0.09519382965517265,False,4.8378904531182005,4.618476016063115,52.64339155502452,81.18416238672748,88.25925702035242,60.600808086579946,1011.2888597023712,
0.0,2dm-1376,2dm-5083,mp-995193,bottom-up,HC3,C3 H1,AB3,C-H,2,mp-995193_sub_round2highcri2-relax,164,P-3m1,C|H,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,False,-58.64221837,-7.33027729625,-59.23125836,-7.403907295,-7.33027729625,-7.403907295,2.0087088,2.0087088,0.4280021812500001,0.5157050367187486,False,2.5068621400052358,2.5068621535552675,30.110450000028003,90.00013707194904,89.99986645259312,119.99980727085428,163.87383845996706,
0.0,2dm-1377,2dm-4626,mp-850083,bottom-up,Te5Os4,Os4 Te5,A4B5,Os-Te,2,mp-850083_sub_round2highcri2-relax,2,P-1,Os|Te,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-115.29171613,-6.4050953405555555,-92.51204344,-5.139557968888889,-6.4050953405555555,-5.139557968888889,3e-07,3e-07,,0.38842931458333396,False,8.959403012010878,8.960203345462013,22.533709907757068,91.35775562699976,90.77839760570363,90.00714271198166,1808.2878366316083,
1.5749000000000002,2dm-1378,2dm-5824,mp-7541,bottom-up,GeN3,Ge1 N3,AB3,Ge-N,2,mp-7541_sub_round2highcri2-relax,164,P-3m1,Ge|N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.5749000000000002,-1.2831,-2.858,False,False,-53.18079147,-6.64759893375,-46.98996652,-5.873745815,-6.64759893375,-5.873745815,-0.0,-0.0,0.059884873749999734,0.6244922990083328,False,5.212966190930875,5.212933734393349,21.680164004254518,89.99822904210028,90.00211560001513,120.00066862960304,510.21988557694755,
0.0,2dm-1379,2dm-4073,mp-974434,bottom-up,OsI4,I4 Os1,AB4,I-Os,2,mp-974434_sub_round2highcri2-static,14,P2_1/c,I|Os,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-32.90793756,-3.2907937560000002,-25.90659805,-2.590659805,-3.2907937560000002,-2.590659805,1.9282942,1.9282942,,0.16841018299999977,False,6.672776291663762,6.931195295827265,23.428267944987887,100.62705633337642,90.0531672275944,89.98039188593971,1064.9794144255256,
0.0,2dm-1380,2dm-5426,mp-850937,bottom-up,TaCl4,Cl4 Ta1,AB4,Cl-Ta,2,mp-850937_sub_round2highcri2-relax,14,P2_1/c,Cl|Ta,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-99.85850844,-4.992925422,-88.85815074,-4.442907537,-4.992925422,-4.442907537,3.998167,3.998167,,0.18359983726666673,False,6.056157949729779,8.988343642315895,25.818601498108713,102.4320462185001,90.00230511953303,90.00543124078315,1372.4766242895491,
0.0,2dm-1381,2dm-5206,mp-29950,bottom-up,V3Br8,Br8 V3,A3B8,Br-V,2,mp-29950_sub_round2highcri2-relax,164,P-3m1,Br|V,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-50.1178177,-4.556165245454546,-40.51782987,-3.6834390790909093,-4.556165245454546,-3.6834390790909093,7.0012419,7.0012419,0.08202518999999953,0,False,7.456399,7.456399289185162,23.495154,90.0,90.0,120.00000315347461,1131.2724472615523,
1.3535,2dm-1382,2dm-3796,mp-866066,bottom-up,In2Se3,In2 Se3,A2B3,In-Se,2,mp-866066_sub_round2highcri2-static,189,P-62m,In|Se,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,1.3535,-2.8951,-4.2486,True,False,-17.47046381,-3.4940927619999997,-11.54639414,-2.309278828,-3.4940927619999997,-2.309278828,0.0,0.0,,0.2221498323333333,False,7.071570000165522,7.071769377078413,20.011829000226715,90.00029504403768,90.00024464876508,119.99832981217241,866.6997227511675,
1.9758,2dm-1383,2dm-4588,mp-9548,bottom-up,PC,C1 P1,AB,C-P,2,mp-9548_sub_round2highcri2-static,2,P-1,C|P,2,P-1,-1,triclinic,spglib,-P 1,1.9758,-1.182,-3.1578,False,False,-83.73767282,-6.978139401666667,-84.23688772,-7.019740643333333,-6.978139401666667,-7.019740643333333,0.0,0.0,0.04247405583333386,0.33656230553571387,False,2.918732128472909,8.493014233621535,25.213041079129923,76.5769931261971,81.51143647805092,80.07868483486541,595.0479255777599,
0.0,2dm-1384,2dm-4891,mp-973147,bottom-up,LaBe5,Be5 La1,AB5,Be-La,2,mp-973147_sub_round2highcri2-static,8,Cm,Be|La,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-20.11056966,-3.35176161,-15.54084541,-2.5901409016666666,-3.35176161,-2.5901409016666666,1.1e-05,1.1e-05,,0.5917280291666667,False,3.7755654778170644,3.750697334991855,25.338902949650784,74.72987004500895,81.78647965179786,59.79436415578176,299.1336361939488,
0.0,2dm-1385,2dm-5517,mp-7655,bottom-up,SrGe2,Ge2 Sr1,AB2,Ge-Sr,2,mp-7655_sub_round2highcri2-static,164,P-3m1,Ge|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.02518125,-3.0083937499999998,-2.89493601,-0.9649786699999999,-3.0083937499999998,-0.9649786699999999,-1.36e-05,-1.36e-05,1.1943724733333334,1.1314812466666675,False,3.391820000521549,3.3918150408837153,24.664279001083674,90.00092176977921,89.99907929723975,120.00184092572671,245.72874234878844,
0.0,2dm-1386,2dm-5503,mp-7542,bottom-up,SiSb3,Sb3 Si1,AB3,Sb-Si,2,mp-7542_sub_round2highcri2-relax,164,P-3m1,Sb|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,False,-32.47725654,-4.0596570675,-28.16095528,-3.52011941,-4.0596570675,-3.52011941,0.0115558,0.0115558,0.33373475249999984,0.39250551125000044,False,8.162868381102152,8.162862177594967,21.40543400002286,90.00012096753166,89.99983922411897,119.99814889380495,1235.2305602630522,
0.0,2dm-1387,2dm-3771,mp-1581,bottom-up,N2O3,N2 O3,A2B3,N-O,2,mp-1581_sub_round2highcri2-relax,4,P2_1,N|O,4,P2_1,2,monoclinic,spglib,P 2yb,0.0,,,False,True,-59.81914784,-5.981914784,-54.51746662,-5.451746662,-5.981914784,-5.451746662,1.9577341,1.9577341,,0.48118212576200126,False,3.7480495618987884,6.985168200857469,22.22129700929888,103.11654201545763,90.00293909410632,90.00795061982359,566.5922570792047,
0.9822,2dm-1388,2dm-3017,mp-13682,bottom-up,NiTe2,Ni1 Te2,AB2,Ni-Te,2,mp-13682_sub_round2highcri2-relax,14,P2_1/c,Ni|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.9822,-1.922,-2.9042,False,False,-24.40745446,-4.067909076666667,-15.71216253,-2.6186937550000002,-4.067909076666667,-2.6186937550000002,-0.0,-0.0,,0.17386847666666583,False,5.849067260047377,6.244152275854227,21.488162075364144,87.57207520653829,90.00041440206775,89.99981426335108,784.096168672838,
1.3107000000000002,2dm-1389,2dm-3766,mp-580941,bottom-up,CuCl,Cl1 Cu1,AB,Cl-Cu,2,mp-580941_sub_round2highcri2-static,156,P3m1,Cl|Cu,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.3107000000000002,-2.2495,-3.5602,True,False,,,-2.80584155,-1.402920775,,-1.402920775,7.37e-05,7.37e-05,,,False,3.875562001269622,3.875561150007054,20.195520003593987,89.99800290649561,90.00175515718504,119.9976614560043,262.70309406697174,
0.004100000000000215,2dm-1390,2dm-4138,mp-540922,bottom-up,WS3,S3 W1,AB3,S-W,2,mp-540922_sub_round2highcri2-relax,14,P2_1/c,S|W,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.004100000000000215,-2.453,-2.4571,False,False,-213.8910976,-6.6840968,-198.28647237,-6.1964522615625,-6.6840968,-6.1964522615625,0.0,0.0,0.08264333281249936,0.10192002523437615,False,9.710131840000049,9.933188468763515,24.48301897436417,104.70908702037002,90.00001132791829,89.99999826739494,2284.059457259887,
0.0,2dm-1391,2dm-5163,mvc-13941,bottom-up,IrCl4,Cl4 Ir1,AB4,Cl-Ir,2,mvc-13941_sub_round2highcri2-relax,2,P-1,Cl|Ir,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-35.76891332,-3.576891332,-29.70321051,-2.970321051,-3.576891332,-2.970321051,0.0271251,0.0271251,,0,False,6.241446193956335,5.698825670481309,23.150831163562483,91.87752696113617,114.51119368722618,90.02032676181719,748.7504946468453,
0.0,2dm-1392,2dm-3684,mp-28149,bottom-up,P9F2,F2 P9,A2B9,F-P,2,mp-28149_sub_round2highcri2-relax,2,P-1,F|P,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-110.61139079,-5.027790490454546,-108.12885016,-4.914947734545454,-5.027790490454546,-4.914947734545454,-3e-07,-3e-07,0.15347044590909142,0.2949225459437219,False,3.199377420896677,5.266535941529803,32.21552386774286,104.47588155244559,82.78213973088093,107.62785400372786,500.17308900351225,
0.0,2dm-1393,2dm-3684,mp-28149,bottom-up,As9F2,As9 F2,A2B9,As-F,2,mp-28149_sub_round2highcri2-relax,11,P2_1/m,As|F,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-100.7844046,-4.5811093000000005,-93.13060437,-4.233209289545455,-4.5811093000000005,-4.233209289545455,-1.02e-05,-1.02e-05,0.07221086318181769,0.0930651574242427,False,3.7131197001326437,11.06975770078504,34.93192479192609,91.95019282784868,90.01684073576004,89.9992997572712,1434.986914625674,
6.0123,2dm-1394,2dm-3541,mp-27697,bottom-up,ThF4,F4 Th1,AB4,F-Th,2,mp-27697_sub_round2highcri2-relax,14,P2_1/c,F|Th,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,6.0123,-1.5812,-7.5935,True,False,-140.13987019,-7.006993509500001,-119.45095018,-5.972547509,-7.006993509500001,-5.972547509,-0.0,-0.0,0.09644512199999955,0.13433094416666602,False,6.707981341008806,10.65171691988069,24.877281595302026,125.16533619027798,90.0018755242075,89.99838022237766,1453.1106514719777,
0.5098,2dm-1395,2dm-3786,mp-27678,bottom-up,Y2I3,I3 Y2,A2B3,I-Y,2,mp-27678_sub_round2highcri2-relax,12,C2/m,I|Y,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.5098,-0.5509,-1.0607,False,False,-46.17545667,-4.617545667,-37.54165823,-3.754165823,-4.617545667,-3.754165823,-0.0,-0.0,0.07485344000000005,0.03191561749999927,False,4.05037268,10.558579392726292,25.49656200840562,107.18361652067668,90.0,101.05812975834503,1020.5084074607878,
0.0,2dm-1396,2dm-3380,mp-12693,bottom-up,Mg2Co,Co1 Mg2,AB2,Co-Mg,2,mp-12693_sub_round2highcri2-relax,123,P4/mmm,Co|Mg,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-9.36266313,-3.12088771,-3.7160306,-1.2386768666666665,-3.12088771,-1.2386768666666665,0.0205605,0.0205605,0.22936867000000016,0.3371351725,False,3.03584282,3.03584282,22.883476,90.0,90.0,90.0,210.90193244631632,
0.0,2dm-1397,2dm-3377,mp-10264,bottom-up,TePd,Pd1 Te1,AB,Pd-Te,2,mp-10264_sub_round2highcri2-relax,164,P-3m1,Pd|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.53722372,-4.38430593,-12.48844713,-3.1221117825,-4.38430593,-3.1221117825,-2e-07,-2e-07,0.12285538499999982,0.14218917250000018,False,4.14907088,4.149070720493488,23.678874,90.0,90.0,120.00000127171441,353.0151664309416,
0.0,2dm-1398,2dm-3380,mp-12693,bottom-up,Mg2Ir,Ir1 Mg2,AB2,Ir-Mg,2,mp-12693_sub_round2highcri2-relax,123,P4/mmm,Ir|Mg,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-12.31945888,-4.106486293333333,-6.84676985,-2.282256616666667,-4.106486293333333,-2.282256616666667,-1.8e-06,-1.8e-06,0.27686765999999974,0.26047595352339137,False,3.15527743,3.15527743,22.883476,90.0,90.0,90.0,227.8227533831133,
0.0,2dm-1399,2dm-5531,mp-570197,bottom-up,Sb2Pd,Pd1 Sb2,AB2,Pd-Sb,2,mp-570197_sub_round2highcri2-relax,123,P4/mmm,Pd|Sb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.9583549,-4.652784966666666,-10.63819822,-3.5460660733333333,-4.652784966666666,-3.5460660733333333,-4e-07,-4e-07,0.10350021666666631,0.16949236083333385,False,3.15736229,3.15736229,23.530469,90.0,90.0,90.0,234.57375434256906,
0.0,2dm-1400,2dm-3380,mp-12693,bottom-up,Ca2Rh,Ca2 Rh1,AB2,Ca-Rh,2,mp-12693_sub_round2highcri2-static,123,P4/mmm,Ca|Rh,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-11.80083721,-3.933612403333333,-6.2863135,-2.0954378333333334,-3.933612403333333,-2.0954378333333334,0.0002383,0.0002383,0.2248476199999998,0.11787747333333343,False,3.485537,3.485537,22.883476,90.0,90.0,90.0,278.01062173447076,
0.0,2dm-1401,2dm-5106,mp-570858,bottom-up,AuCl,Au1 Cl1,AB,Au-Cl,2,mp-570858_sub_round2highcri2-relax,51,Pmma,Au|Cl,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-9.8057641,-2.451441025,-5.69623409,-1.4240585225,-2.451441025,-1.4240585225,-8e-07,-8e-07,0.11435126500000004,0.32023415375,False,3.88868169,3.57543898,23.042555,90.0,90.0,90.0,320.3777880204532,
0.0,2dm-1402,2dm-3189,mp-1334,bottom-up,La2C,C1 La2,AB2,C-La,2,mp-1334_sub_round2highcri2-relax,164,P-3m1,C|La,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.86525921,-6.288419736666667,-16.59239395,-5.530797983333334,-6.288419736666667,-5.530797983333334,0.0002486,0.0002486,0.2527971933333326,0.17458690305555447,False,3.6995638,3.699563580270918,22.695846,90.0,90.0,120.00000196471271,269.0159410747698,
0.0,2dm-1403,2dm-3743,mp-23313,bottom-up,InAs,As1 In1,AB,As-In,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,As|In,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-14.41384319,-3.6034607975,-9.00297913,-2.2507447825,-3.6034607975,-2.2507447825,0.0,0.0,0.20686280749999986,0.3340513425,False,4.4486217,4.4486217,23.942319,90.0,90.0,90.0,473.8241201663127,
0.7833999999999999,2dm-1404,2dm-4063,mp-9889,bottom-up,TlS,S1 Tl1,AB,S-Tl,2,mp-9889_sub_round2highcri2-static,164,P-3m1,S|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.7833999999999999,-2.4159,-3.1993,False,False,-13.41289603,-3.3532240075,-9.08232388,-2.27058097,-3.3532240075,-2.27058097,0.0,0.0,0.076522545,0.14986039265625006,False,4.01825,4.0182489987819325,24.623155,90.0,90.0,119.99999177765265,344.3088336267476,
0.0,2dm-1405,2dm-5286,mp-604910,bottom-up,ReSe,Re1 Se1,AB,Re-Se,2,mp-604910_sub_round2highcri2-relax,129,P4/nmm,Re|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-30.95001816,-7.73750454,-26.17838595,-6.5445964875,-7.73750454,-6.5445964875,-0.0031224,-0.0031224,0.09975171500000002,0.5302427512500003,False,3.85710129,3.85710129,23.119205,90.0,90.0,90.0,343.9497385555734,
0.0,2dm-1406,2dm-3244,mp-1009834,bottom-up,Al2Fe,Al2 Fe1,AB2,Al-Fe,2,mp-1009834_sub_round2highcri2-relax,123,P4/mmm,Al|Fe,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-15.61556198,-5.205187326666667,-11.68390907,-3.8946363566666666,-5.205187326666667,-3.8946363566666666,-0.0538011,-0.0538011,0.4682113633333338,0.3811028590000003,False,2.84379759,2.84379759,22.704718,90.0,90.0,90.0,183.61724877416842,
0.0,2dm-1407,2dm-5531,mp-570197,bottom-up,As2Pd,As2 Pd1,AB2,As-Pd,2,mp-570197_sub_round2highcri2-relax,123,P4/mmm,As|Pd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-14.59646197,-4.865487323333333,-11.91586885,-3.9719562833333337,-4.865487323333333,-3.9719562833333337,2e-07,2e-07,0.10388324999999954,0.28582920083333274,False,2.91066022,2.91066022,23.530469,90.0,90.0,90.0,199.34879016154198,
0.0,2dm-1408,2dm-3743,mp-23313,bottom-up,TlBi,Bi1 Tl1,AB,Bi-Tl,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,Bi|Tl,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-11.27338042,-2.818345105,-3.29546439,-0.8238660975,-2.818345105,-0.8238660975,2e-07,2e-07,0.43334467499999996,0.3293276991666665,False,4.78721749,4.78721749,23.942319,90.0,90.0,90.0,548.6969296092485,
0.9262999999999999,2dm-1409,2dm-3506,mp-2793,bottom-up,TeAu,Au1 Te1,AB,Au-Te,2,mp-2793_sub_round2highcri2-static,10,P2/m,Au|Te,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.9262999999999999,-2.5567,-3.483,False,False,-13.08837389,-3.2720934725,-8.24141832,-2.06035458,-3.2720934725,-2.06035458,-0.0,-0.0,0.21339256750000013,0,False,3.981146,6.249123601550861,22.548045872228595,92.90984889182057,90.0,90.0,560.242186509701,
0.0,2dm-1410,2dm-3563,mp-20738,bottom-up,FeSn2,Fe1 Sn2,AB2,Fe-Sn,2,mp-20738_sub_round2highcri2-static,123,P4/mmm,Fe|Sn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-15.25893076,-5.086310253333333,-7.78757535,-2.59585845,-5.086310253333333,-2.59585845,0.0002931,0.0002931,0.32042020000000004,0.4067457727777777,False,3.064147,3.064147,22.803662,90.0,90.0,90.0,214.10351040390455,
0.0,2dm-1411,2dm-3801,mp-8732,bottom-up,V2Se,Se1 V2,AB2,Se-V,2,mp-8732_sub_round2highcri2-static,129,P4/nmm,Se|V,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-45.99432952,-7.665721586666667,-35.89402561,-5.982337601666667,-7.665721586666667,-5.982337601666667,-0.0004553,-0.0004553,0.04795670833333254,0.030164589166666644,False,3.160533,3.160533,27.221538,90.0,90.0,90.0,271.9150949701848,
0.0,2dm-1412,2dm-3743,mp-23313,bottom-up,AlBi,Al1 Bi1,AB,Al-Bi,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,Al|Bi,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-14.79767092,-3.69941773,-9.97154071,-2.4928851775,-3.69941773,-2.4928851775,0.005749,0.005749,0.11537930500000027,0.12375632750000021,False,4.33545643,4.33545643,23.942319,90.0,90.0,90.0,450.02419635401105,
1.6392,2dm-1413,2dm-4306,mp-582549,bottom-up,In2S5,In2 S5,A2B5,In-S,2,mp-582549_sub_round2highcri2-static,1,P1,In|S,1,P1,1,triclinic,spglib,P 1,1.6392,-1.6958,-3.335,False,False,-28.24380607,-4.034829438571429,-23.21561933,-3.316517047142857,-4.034829438571429,-3.316517047142857,-0.0,-0.0,0.11810539928571417,0,False,4.004097903123124,7.6871073615737275,24.086753094978594,85.45741401657564,88.25233909997792,74.71016479302779,712.8644743636978,
0.0,2dm-1414,2dm-4511,mp-29652,bottom-up,NbSe3,Nb1 Se3,AB3,Nb-Se,2,mp-29652_sub_round2highcri2-relax,11,P2_1/m,Nb|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-92.93219097,-5.808261935625,-82.46515792,-5.15407237,-5.808261935625,-5.15407237,-2e-07,-2e-07,0.07402865375000012,0,False,3.52457104,12.316886225422147,27.01174348418824,92.85396960027587,90.0,90.0,1171.1723663306589,
0.0,2dm-1415,2dm-3670,mp-2330,bottom-up,Ta2Se3,Se3 Ta2,A2B3,Se-Ta,2,mp-2330_sub_round2highcri2-relax,11,P2_1/m,Se|Ta,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-75.49189484,-7.549189484,-66.93808276,-6.693808276,-7.549189484,-6.693808276,-0.0,-0.0,0.12458789500000034,0.029069739666666372,False,3.36896085,9.879581492714822,23.99965881688542,108.51819921338465,90.0,90.0,757.4430458626945,
1.9927000000000001,2dm-1416,2dm-3775,mp-557835,bottom-up,TlCl,Cl1 Tl1,AB,Cl-Tl,2,mp-557835_sub_round2highcri2-relax,99,P4mm,Cl|Tl,99,P4mm,4mm,tetragonal,spglib,P 4 -2,1.9927000000000001,-3.7028,-5.6955,True,False,,,-2.30911008,-1.15455504,,-1.15455504,-0.0,-0.0,0.8425638475000001,,False,4.43555619,4.43555619,22.485034,90.0,90.0,90.0,442.37412762024115,
2.1668000000000003,2dm-1417,2dm-3474,mp-2798,bottom-up,PC,C1 P1,AB,C-P,2,mp-2798_sub_round2highcri2-relax,12,C2/m,C|P,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.1668000000000003,-1.2328,-3.3996,False,False,-83.73747139,-6.978122615833333,-84.2374642,-7.019788683333334,-6.978122615833333,-7.019788683333334,-0.0,-0.0,0.04403832708333244,0.33657909136904784,False,2.91948045,8.495708214412504,24.72771033053709,89.11691224739032,90.0,99.89370692150385,604.1275779821694,
1.0125999999999997,2dm-1418,2dm-4253,mp-484,bottom-up,Bi2Te3,Bi2 Te3,A2B3,Bi-Te,2,mp-484_sub_round2highcri2-static,11,P2_1/m,Bi|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.0125999999999997,-1.5033,-2.5159,False,False,-36.26272636,-3.6262726360000004,-26.16405917,-2.6164059170000002,-3.6262726360000004,-2.6164059170000002,-0.0,-0.0,0.13018502599999993,0.04930935599999975,False,4.410812,10.969732654016005,26.22242902216682,96.53472677596051,90.0,90.0,1260.5402540088712,
0.7732999999999999,2dm-1419,2dm-5163,mvc-13941,bottom-up,IrF4,F4 Ir1,AB4,F-Ir,2,mvc-13941_sub_round2highcri2-static,127,P4/mbm,F|Ir,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.7732999999999999,-6.2867,-7.06,False,False,-45.01801764,-4.501801764,-33.42326234,-3.342326234,-4.501801764,-3.342326234,5.9985046,5.9985046,,0.12937975200000018,False,5.77333928090269,5.774554500524694,22.43109289998615,89.82544945050404,89.96297218649403,89.98481797243585,747.814493319953,
0.0,2dm-1420,2dm-4351,mp-542634,bottom-up,Nb2Te3,Nb2 Te3,A2B3,Nb-Te,2,mp-542634_sub_round2highcri2-relax,12,C2/m,Nb|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-63.89170289,-6.389170289,-53.26148969,-5.326148969,-6.389170289,-5.326148969,-3.1e-05,-3.1e-05,0.08592168399999967,0,False,3.486265034591849,10.566601112759914,24.972456624251315,87.26494303575133,90.06233710699672,80.48764085404925,906.2144133958651,
0.0,2dm-1421,2dm-3670,mp-2330,bottom-up,V2Se3,Se3 V2,A2B3,Se-V,2,mp-2330_sub_round2highcri2-static,11,P2_1/m,Se|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-64.39095001,-6.439095001,-53.22088306,-5.3220883059999995,-6.439095001,-5.3220883059999995,0.7265742,0.7265742,0.10130979300000043,0.00722667099999974,False,3.330078,9.33855178731863,24.002959404807587,109.28918072521098,90.0,90.0,704.543559853618,
0.0,2dm-1422,2dm-3801,mp-8732,bottom-up,Ta2Te,Ta2 Te1,AB2,Ta-Te,2,mp-8732_sub_round2highcri2-relax,129,P4/nmm,Ta|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-54.91296037,-9.152160061666667,-47.11440369,-7.8524006150000005,-9.152160061666667,-7.8524006150000005,1.45e-05,1.45e-05,0.061858108333332495,0.02029964846153831,False,3.47868966,3.47868966,27.221538,90.0,90.0,90.0,329.4155010224171,
1.7607,2dm-1423,2dm-4305,mp-31053,bottom-up,Ag2Se,Ag2 Se1,AB2,Ag-Se,2,mp-31053_sub_round2highcri2-static,4,P2_1,Ag|Se,4,P2_1,2,monoclinic,spglib,P 2yb,1.7607,-2.7046,-4.4653,False,False,-18.70083484,-3.1168058066666666,-8.76656803,-1.4610946716666666,-3.1168058066666666,-1.4610946716666666,-0.0,-0.0,0.154752365,0.0035515150000002826,False,5.789812,5.818853360245471,22.555932180339987,103.84021387380271,90.0,90.0,737.8480876472966,
0.0,2dm-1424,2dm-4023,mp-570325,bottom-up,AgSe,Ag1 Se1,AB,Ag-Se,2,mp-570325_sub_round2highcri2-static,2,P-1,Ag|Se,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-25.24034669,-3.15504333625,-15.27478913,-1.90934864125,-3.15504333625,-1.90934864125,-3e-07,-3e-07,0.07209813750000005,0.05759950785156276,False,3.879031248929815,6.198119705822565,25.307083694089943,80.24062642874755,83.79419042622771,71.7332554916049,568.4446722717114,
2.0801999999999996,2dm-1425,2dm-3966,mp-567471,bottom-up,HgBr2,Br2 Hg1,AB2,Br-Hg,2,mp-567471_sub_round2highcri2-static,115,P-4m2,Br|Hg,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,2.0801999999999996,-3.6402,-5.7204,False,False,-19.70379667,-1.6419830558333333,-8.95359684,-0.74613307,-1.6419830558333333,-0.74613307,-0.0,-0.0,0.12014903625000006,0.022655955833333463,False,8.242863,8.242863,26.75385,90.0,90.0,90.0,1817.7847316267523,
2.4592,2dm-6411,2dm-3013,mp-1057015,bottom-up,GeS,Ge1 S1,AB,Ge-S,2,mp-1057015_sub_round2highcri2-relax,156,P3m1,Ge|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.4592,-2.0914,-4.5506,False,False,-9.15427296,-4.57713648,-6.66571521,-3.332857605,-4.57713648,-3.332857605,0.0,0.0,,0.053532156250000185,False,3.49555204,3.4955813081982483,21.529288002436385,89.98780840961246,90.0,119.99972302665331,227.82253427676474,
0.007100000000000328,2dm-1427,2dm-5379,mp-765939,bottom-up,MnCl3,Cl3 Mn1,AB3,Cl-Mn,2,mp-765939_sub_round2highcri2-static,162,P-31m,Cl|Mn,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.007100000000000328,-4.4387,-4.4458,True,False,-36.82656059,-4.60332007375,-29.55248385,-3.69406048125,-4.60332007375,-3.69406048125,7.9990169,7.9990169,0.07670656249999963,0,False,6.107889463343783,6.107889128592709,22.05999109940677,89.33186164532235,89.33185986290998,120.00791488644406,712.4681689207565,
0.0,2dm-1428,2dm-5074,mp-998972,bottom-up,ZrAu,Au1 Zr1,AB,Au-Zr,2,mp-998972_sub_round2highcri2-relax,129,P4/nmm,Au|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-24.27347272,-6.06836818,-17.2409725,-4.310243125,-6.06836818,-4.310243125,1.9e-06,1.9e-06,0.4621668224999995,0.3388610649999997,False,3.24757222,3.24757222,24.42588,90.0,90.0,90.0,257.61304715981186,
0.0,2dm-1429,2dm-3563,mp-20738,bottom-up,FeC2,C2 Fe1,AB2,C-Fe,2,mp-20738_sub_round2highcri2-relax,123,P4/mmm,C|Fe,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-22.04159613,-7.34719871,-19.25290985,-6.417636616666667,-7.34719871,-6.417636616666667,2.4501149,2.4501149,0.7151543433333334,1.6222262350000003,False,2.86716703,2.86716703,22.803662,90.0,90.0,90.0,187.46085054505443,
0.0,2dm-1430,2dm-4813,mp-570451,bottom-up,Nb2Se3,Nb2 Se3,A2B3,Nb-Se,2,mp-570451_sub_round2highcri2-static,11,P2_1/m,Nb|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,False,-69.4403709,-6.94403709,-60.07640063,-6.007640063,-6.94403709,-6.007640063,-1e-07,-1e-07,0.132190445,0.04979291499999938,False,3.427027148284939,9.920548594875637,24.165518056815774,78.9608303053204,90.01317887361554,89.97156426497592,806.376802460953,
0.0,2dm-1431,2dm-5064,mp-570356,bottom-up,Ca5Co,Ca5 Co1,AB5,Ca-Co,2,mp-570356_sub_round2highcri2-relax,26,Pmc2_1,Ca|Co,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-30.25684396,-2.5214036633333334,-9.84843633,-0.8207030275,-2.5214036633333334,-0.8207030275,-0.0004291,-0.0004291,0.2788221337500001,0.3484446099999996,False,6.70353271,7.44176074,25.78836,90.0,90.0,90.0,1286.48035869973,
0.14369999999999994,2dm-1432,,mp-571279,bottom-up,TiI2,I2 Ti1,AB2,I-Ti,2,mp-571279_sub_round2highcri2-relax,11,P2_1/m,I|Ti,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.14369999999999994,-1.2383,-1.382,False,False,-26.13838923,-4.3563982050000005,-20.88325864,-3.480543106666667,-4.3563982050000005,-3.480543106666667,0.0,0.0,0.08120647500000011,0.0008274031481478872,False,3.73289542,6.636372598392141,24.430324567307593,96.74629136904534,90.0,90.0,601.0191846573771,
0.0,2dm-1433,2dm-4763,mvc-15980,bottom-up,BiBr4,Bi1 Br4,AB4,Bi-Br,2,mvc-15980_sub_round2highcri2-relax,125,P4/nbm,Bi|Br,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-24.68394255,-2.468394255,-18.60221025,-1.860221025,-2.468394255,-1.860221025,-0.0010464,-0.0010464,0.07029866499999993,0.23448634999999962,False,6.8032908104895276,6.839702278708494,22.462207291397753,89.43256310804571,89.84268036845377,90.01120686414188,1045.167069570687,
0.0,2dm-1434,2dm-3444,mp-27440,bottom-up,ZrF,F1 Zr1,AB,F-Zr,2,mp-27440_sub_round2highcri2-relax,12,C2/m,F|Zr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-29.8577889,-7.464447225,-24.6671823,-6.166795575,-7.464447225,-6.166795575,-2.9e-06,-2.9e-06,0.04984922999999952,0.0346337643750001,False,3.297230916881938,3.2970103325672766,25.897687738899318,84.27684212331285,84.2429734220103,59.53614237938883,241.05166812980585,
0.0,2dm-1435,2dm-3563,mp-20738,bottom-up,Si2Os,Os1 Si2,AB2,Os-Si,2,mp-20738_sub_round2highcri2-relax,123,P4/mmm,Os|Si,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-20.92548891,-6.9751629699999995,-18.19839712,-6.066132373333333,-6.9751629699999995,-6.066132373333333,7e-07,7e-07,0.6299919033333339,0.8335962091666671,False,2.93201813,2.93201813,22.803662,90.0,90.0,90.0,196.0369324004025,
2.7084,2dm-1436,2dm-4342,mp-554340,bottom-up,MoF2,F2 Mo1,AB2,F-Mo,2,mp-554340_sub_round2highcri2-static,14,P2_1/c,F|Mo,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.7084,-1.7263,-4.4347,True,False,-33.30738126,-5.55123021,-25.45236746,-4.242061243333334,-5.55123021,-4.242061243333334,8.0006848,8.0006848,0.13416805166666634,0.38636219444444464,True,4.097964,6.125973505398958,21.59635106582371,107.44466045169456,90.0,90.0,517.2198308104515,
1.4148,2dm-1437,2dm-4682,mp-569766,bottom-up,SI,I1 S1,AB,I-S,2,mp-569766_sub_round2highcri2-relax,2,P-1,I|S,2,P-1,-1,triclinic,spglib,-P 1,1.4148,-2.1651,-3.5799,False,False,-21.71596671,-2.71449583875,-20.09477714,-2.5118471425,-2.71449583875,-2.5118471425,-0.0,-0.0,0.0842647875,0,False,4.336768121559988,9.569363986600008,25.777816565536007,94.37788704516898,89.8771459075957,118.52960586606524,936.417570971697,
0.0,2dm-1438,2dm-4728,mp-570122,bottom-up,Cr3S4,Cr3 S4,A3B4,Cr-S,2,mp-570122_sub_round2highcri2-static,164,P-3m1,Cr|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-49.61564752,-7.0879496457142865,-42.52436789,-6.074909698571429,-7.0879496457142865,-6.074909698571429,8.9435402,8.9435402,0.041089744285714325,0.07394915499999843,False,3.434512,3.436919060294845,29.269724759574764,90.16572669323793,90.0,119.97683517642314,299.2833243392248,
0.1500999999999999,2dm-1439,2dm-5545,mp-30282,bottom-up,Y2I5,I5 Y2,A2B5,I-Y,2,mp-30282_sub_round2highcri2-static,11,P2_1/m,I|Y,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.1500999999999999,-1.2579,-1.408,False,False,-59.72925542,-4.266375387142857,-49.92560344,-3.5661145314285716,-4.266375387142857,-3.5661145314285716,2.0002071,2.0002071,0.08379227714285697,0.037891294880951776,False,4.160298,16.603269497266677,26.50036712749891,116.37073360187848,90.0,90.0,1640.0167120940075,
1.185,2dm-1440,2dm-3474,mp-2798,bottom-up,SiBi,Bi1 Si1,AB,Bi-Si,2,mp-2798_sub_round2highcri2-static,12,C2/m,Bi|Si,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.185,-0.8623,-2.0473,True,False,-53.01125496,-4.41760458,-40.81518631,-3.4012655258333333,-4.41760458,-3.4012655258333333,0.0,0.0,0.0897868470833334,0.24420113249999975,False,4.168061,12.01788769625869,24.72719577757779,89.1360400528267,90.0,99.98618238478213,1219.7085889277928,
0.0,2dm-1441,2dm-3758,mp-2294,bottom-up,Al3Rh,Al3 Rh1,AB3,Al-Rh,2,mp-2294_sub_round2highcri2-relax,187,P-6m2,Al|Rh,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-16.4774904,-4.1193726,-13.01677964,-3.25419491,-4.1193726,-3.25419491,-1.6e-06,-1.6e-06,1.0468574999999998,1.1889454393749999,False,4.09542395,4.095423635759255,25.130912,90.0,90.0,120.00000245742659,365.0367325870495,
0.0,2dm-1442,2dm-5133,mp-571033,bottom-up,PdSe,Pd1 Se1,AB,Pd-Se,2,mp-571033_sub_round2highcri2-static,129,P4/nmm,Pd|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-17.69447552,-4.42361888,-12.70842477,-3.1771061925,-4.42361888,-3.1771061925,1.78e-05,1.78e-05,0.15828478999999973,0.23681561229166626,False,4.279657,4.279657,22.999467,90.0,90.0,90.0,421.24591072359493,
0.0,2dm-1443,2dm-4891,mp-973147,bottom-up,Ba5Sc,Ba5 Sc1,AB5,Ba-Sc,2,mp-973147_sub_round2highcri2-static,1,P1,Ba|Sc,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-13.53570923,-2.2559515383333335,-4.74791794,-0.7913196566666666,-2.2559515383333335,-0.7913196566666666,0.033234,0.033234,0.28024490000000013,0.40374307166666634,False,4.2625903700417895,7.766245837098128,25.323383510408775,82.7846734159002,82.93225260157833,74.64008637910739,798.4293369140395,
1.1375000000000002,2dm-1444,2dm-4305,mp-31053,bottom-up,Au2S,Au2 S1,AB2,Au-S,2,mp-31053_sub_round2highcri2-static,129,P4/nmm,Au|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.1375000000000002,-2.7889,-3.9264,True,False,-21.25036545,-3.541727575,-13.34346976,-2.2239116266666668,-3.541727575,-2.2239116266666668,-0.0,-0.0,0.13423799166666672,0.08792939166666702,False,5.788606,5.788528248079991,22.548646646499964,105.3284161254689,90.0,90.0,728.6714139911841,
3.6356,2dm-1445,2dm-3796,mp-866066,bottom-up,Al2S3,Al2 S3,A2B3,Al-S,2,mp-866066_sub_round2highcri2-relax,189,P-62m,Al|S,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,3.6356,-1.3433,-4.9789,True,False,-23.55765586,-4.711531172,-22.39567539,-4.4791350780000005,-4.711531172,-4.4791350780000005,-0.0,-0.0,0.43128254199999905,0.3243917593333343,False,6.3665353,6.3665353399321,20.011829,90.0,90.0,119.99999979251773,702.463432295303,
0.0009999999999998899,2dm-1446,2dm-3549,mp-28117,bottom-up,VBr3,Br3 V1,AB3,Br-V,2,mp-28117_sub_round2highcri2-static,162,P-31m,Br|V,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0009999999999998899,-3.6622,-3.6632,False,False,-35.10594805,-4.38824350625,-28.4982893,-3.5622861625,-4.38824350625,-3.5622861625,4.00894,4.00894,0.08378704000000026,0,False,6.369836,6.369835312427237,22.719179,90.0,90.0,120.00000357069268,798.3249536321373,
1.6345000000000005,2dm-1447,2dm-5235,mvc-14464,bottom-up,SnBr3,Br3 Sn1,AB3,Br-Sn,2,mvc-14464_sub_round2highcri2-relax,1,P1,Br|Sn,1,P1,1,triclinic,spglib,P 1,1.6345000000000005,-3.5159,-5.1504,False,False,-22.82902497,-2.85362812125,-15.91361901,-1.98920237625,-2.85362812125,-1.98920237625,-0.0,-0.0,,0.09767061156250012,False,6.202751176283239,8.532734244182757,24.086515452568943,94.67680087143127,86.04196398961712,72.4436007939772,1205.4926478809805,
2.7453999999999996,2dm-1448,2dm-3796,mp-866066,bottom-up,Ga2S3,Ga2 S3,A2B3,Ga-S,2,mp-866066_sub_round2highcri2-relax,189,P-62m,Ga|S,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,2.7453999999999996,-2.2037,-4.9491,True,False,-20.72892128,-4.145784256000001,-15.27409283,-3.0548185660000002,-4.145784256000001,-3.0548185660000002,0.0,0.0,,0.20706103299999956,False,6.34538836,6.345388406212781,20.011829,90.0,90.0,119.99999975908386,697.8046100549794,
1.7116000000000002,2dm-1449,2dm-4985,mp-9254,bottom-up,Al2S5,Al2 S5,A2B5,Al-S,2,mp-9254_sub_round2highcri2-static,12,C2/m,Al|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.7116000000000002,-2.0913,-3.8029,False,False,-32.43970223,-4.634243175714286,-31.44281868,-4.49183124,-4.634243175714286,-4.49183124,0.0,0.0,0.0713252914285718,0,False,3.57374,7.17004803390842,24.100663120879744,100.20966001793008,90.0,104.43094498722428,587.9656412329149,
4.3115000000000006,2dm-1450,2dm-4763,mvc-15980,bottom-up,AsF4,As1 F4,AB4,As-F,2,mvc-15980_sub_round2highcri2-static,1,P1,As|F,1,P1,1,triclinic,spglib,P 1,4.3115000000000006,-3.8185,-8.13,True,False,-44.94989395,-4.494989395,-36.60329953,-3.660329953,-4.494989395,-3.660329953,-0.0,-0.0,0.05503545199999982,0.01678429349999888,False,6.082809163033228,5.465435487741302,22.37009335788756,90.13420889601524,91.19248580057338,85.87479387357116,741.6105840353846,
0.0,2dm-1451,2dm-5120,mp-30428,bottom-up,BaAg,Ag1 Ba1,AB,Ag-Ba,2,mp-30428_sub_round2highcri2-relax,191,P6/mmm,Ag|Ba,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-9.91899382,-2.479748455,-3.03971191,-0.7599279775,-2.479748455,-0.7599279775,-0.0002949,-0.0002949,0.177721205,0.18102218250000002,False,4.82356764,4.823567377496833,24.159589,90.0,90.0,120.00000180023088,486.80708226956443,
6.6934000000000005,2dm-1452,2dm-3719,mp-2706,bottom-up,SiF4,F4 Si1,AB4,F-Si,2,mp-2706_sub_round2highcri2-static,123,P4/mmm,F|Si,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,6.6934000000000005,-2.2617,-8.9551,False,False,-27.56247605,-5.51249521,-23.76490648,-4.752981296,-5.51249521,-4.752981296,-0.0,-0.0,0.04956283399999961,0.2041733480000003,False,3.582350949163133,3.582276,23.818262159795058,90.0,90.05313234798142,90.0,305.65890824464833,
5.3521,2dm-1453,2dm-4009,mp-570922,bottom-up,SrCl2,Cl2 Sr1,AB2,Cl-Sr,2,mp-570922_sub_round2highcri2-static,115,P-4m2,Cl|Sr,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,5.3521,-1.2143,-6.5664,True,False,-12.09294247,-4.0309808233333335,-9.96357983,-3.321193276666667,-4.0309808233333335,-3.321193276666667,-0.0,-0.0,0.2593833566666661,0.24981797333333322,False,4.776541,4.776541,22.656191,90.0,90.0,90.0,516.9087896882623,
1.6474,2dm-1454,2dm-4972,mp-570136,bottom-up,CuBr,Br1 Cu1,AB,Br-Cu,2,mp-570136_sub_round2highcri2-relax,164,P-3m1,Br|Cu,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.6474,-1.3332,-2.9806,False,False,-12.49809462,-3.124523655,-5.09627704,-1.27406926,-3.124523655,-1.27406926,-0.0,-0.0,,0,False,3.8967176300000004,3.8967177618027473,23.814717,90.0,90.0,120.00000567850675,313.16550543675925,
0.0,2dm-1455,2dm-3684,mp-28149,bottom-up,Bi9Cl2,Bi9 Cl2,A2B9,Bi-Cl,2,mp-28149_sub_round2highcri2-relax,11,P2_1/m,Bi|Cl,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-81.0298886,-3.683176754545455,-47.55290661,-2.1614957550000002,-3.683176754545455,-2.1614957550000002,-5.5e-06,-5.5e-06,0.09679583090909061,0.06733272969696946,False,4.41948419,13.097073774799796,34.94870557268506,91.49672560798565,90.0,90.0,2022.2216485192519,
0.1431,2dm-1456,2dm-4652,mp-570506,bottom-up,TiI2,I2 Ti1,AB2,I-Ti,2,mp-570506_sub_round2highcri2-static,11,P2_1/m,I|Ti,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.1431,-1.2337,-1.3768,False,False,-26.13841499,-4.356402498333334,-20.89358992,-3.482264986666667,-4.356402498333334,-3.482264986666667,0.0,0.0,0.07958803499999956,0.0008231098148145932,False,3.732612,6.633713750956171,24.41539645834038,88.638675254264,90.0,90.0,604.3809417234809,
0.0121,2dm-1457,2dm-4348,mp-568746,bottom-up,P2Pd,P2 Pd1,AB2,P-Pd,2,mp-568746_sub_round2highcri2-static,11,P2_1/m,P|Pd,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0121,-1.5797,-1.5918,False,False,-32.5567324,-5.426122066666667,-28.30670876,-4.717784793333333,-5.426122066666667,-4.717784793333333,4e-07,4e-07,0.11874979833333388,0.3374102033333326,False,3.2285921254364105,4.441651437587713,24.51469188342713,101.25321906325107,88.29180981905407,90.83402858691353,344.6219109145195,
2.33,2dm-1458,2dm-5155,mp-542812,bottom-up,GaS,Ga1 S1,AB,Ga-S,2,mp-542812_sub_round2highcri2-static,2,P-1,Ga|S,2,P-1,-1,triclinic,spglib,-P 1,2.33,-1.5966,-3.9266,False,False,-50.45176678,-4.204313898333333,-35.31064327,-2.9425536058333335,-4.204313898333333,-2.9425536058333335,0.0,0.0,0.06518516166666632,0.02779817666666684,False,3.6187166772205313,10.980131478622877,25.608435049939327,80.61231885443387,82.99435910640702,80.48881100725637,985.3660027440382,
0.0,2dm-1459,2dm-5824,mp-7541,bottom-up,SiP3,P3 Si1,AB3,P-Si,2,mp-7541_sub_round2highcri2-relax,164,P-3m1,P|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-41.10640845,-5.13830105625,-40.47746165,-5.05968270625,-5.13830105625,-5.05968270625,0.001805,0.001805,0.3537412562499993,0.3692097023511902,False,6.87159511,6.8715956381191265,21.680164,90.0,90.0,120.00000103634588,886.5604383832065,
1.4905000000000002,2dm-1460,2dm-3474,mp-2798,bottom-up,SiSb,Sb1 Si1,AB,Sb-Si,2,mp-2798_sub_round2highcri2-relax,12,C2/m,Sb|Si,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.4905000000000002,-0.9077,-2.3982,False,False,-55.87464739,-4.656220615833333,-51.16134058,-4.263445048333334,-4.656220615833333,-4.263445048333334,-0.0,-0.0,0.07942950458333264,0.12034326666666662,False,4.02123043,11.637751468265039,24.727725978826882,89.23908742333641,90.0,99.94871648731488,1139.7052849194583,
2.5156,2dm-1461,2dm-5582,mp-571558,bottom-up,HgCl2,Cl2 Hg1,AB2,Cl-Hg,2,mp-571558_sub_round2highcri2-relax,147,P-3,Cl|Hg,147,P-3,-3,trigonal,spglib,-P 3,2.5156,-3.271,-5.7866,True,False,-16.96356226,-1.884840251111111,-9.64499052,-1.0716656133333333,-1.884840251111111,-1.0716656133333333,-0.0,-0.0,0.07645705666666669,0.045538742222222206,False,6.80141403,6.801414264910132,23.168642,90.0,90.0,119.99999890611467,928.1745503005369,
0.0,2dm-1462,2dm-3413,mp-2430,bottom-up,ZrC2,C2 Zr1,AB2,C-Zr,2,mp-2430_sub_round2highcri2-static,129,P4/nmm,C|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-47.22583103,-7.870971838333333,-44.573436,-7.4289060000000005,-7.870971838333333,-7.4289060000000005,-0.0,-0.0,0.6968682933333339,1.6664442725000006,False,3.136302,3.13729,25.781726,90.0,90.0,90.0,253.67900684057653,
0.0,2dm-1463,2dm-3380,mp-12693,bottom-up,Ba2Rh,Ba2 Rh1,AB2,Ba-Rh,2,mp-12693_sub_round2highcri2-static,123,P4/mmm,Ba|Rh,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-10.98869989,-3.662899963333333,-6.25706743,-2.0856891433333336,-3.662899963333333,-2.0856891433333336,0.0224183,0.0224183,0.1906737233333331,0.07249734666666674,False,3.850281,3.850281,22.883476,90.0,90.0,90.0,339.23983779392336,
0.0,2dm-1464,2dm-5339,mp-8094,bottom-up,Ba2Cd,Ba2 Cd1,AB2,Ba-Cd,2,mp-8094_sub_round2highcri2-relax,123,P4/mmm,Ba|Cd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-4.87209984,-1.62403328,0.00295675,0.0009855833333333333,-1.62403328,0.0009855833333333333,-8.14e-05,-8.14e-05,0.24822658666666667,0.19736851333333338,False,4.18135409,4.18135409,23.983674,90.0,90.0,90.0,419.32388937723766,
0.0,2dm-1465,2dm-4728,mp-570122,bottom-up,Te4Mo3,Mo3 Te4,A3B4,Mo-Te,2,mp-570122_sub_round2highcri2-static,164,P-3m1,Mo|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-43.16049823,-6.165785461428571,-35.47346114,-5.067637305714285,-6.165785461428571,-5.067637305714285,5.1876884,5.1876884,0.06244129142857169,0.5301261199999994,False,4.024959,4.027290245031018,29.26973062608906,90.21144775955158,90.0,119.98084503564635,410.96383063127837,
0.0,2dm-1466,2dm-5074,mp-998972,bottom-up,TiCu,Cu1 Ti1,AB,Cu-Ti,2,mp-998972_sub_round2highcri2-static,129,P4/nmm,Cu|Ti,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-22.9972753,-5.749318825,-12.29305405,-3.0732635125,-5.749318825,-3.0732635125,1.24e-05,1.24e-05,0.40565412999999984,0.38633699750000083,False,2.73508,2.73508,24.42588,90.0,90.0,90.0,182.72176714441363,
0.0,2dm-1467,2dm-5064,mp-570356,bottom-up,Mg5Ir,Ir1 Mg5,AB5,Ir-Mg,2,mp-570356_sub_round2highcri2-relax,26,Pmc2_1,Ir|Mg,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-32.49491818,-2.7079098483333333,-10.53777988,-0.8781483233333334,-2.7079098483333333,-0.8781483233333334,5.1e-06,5.1e-06,0.2849034595833333,0.3458275038043479,False,5.52312299,6.97546302,25.78836,90.0,90.0,90.0,993.5311298291483,
3.4459,2dm-1468,2dm-4627,mp-720,bottom-up,TlCl,Cl1 Tl1,AB,Cl-Tl,2,mp-720_sub_round2highcri2-static,57,Pbcm,Cl|Tl,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,3.4459,-0.0786,-3.5245,False,False,-24.69274849,-3.08659356125,-15.13717165,-1.89214645625,-3.08659356125,-1.89214645625,0.0,0.0,0.10666645749999981,0.03618788375000026,False,6.246182,6.277511,23.094001,90.0,90.0,90.0,905.5267768735442,
3.5924,2dm-1469,2dm-3709,mp-1880,bottom-up,SbCl3,Cl3 Sb1,AB3,Cl-Sb,2,mp-1880_sub_round2highcri2-static,31,Pmn2_1,Cl|Sb,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,3.5924,-2.1682,-5.7606,False,False,-26.06246564,-3.257808205,-22.64436673,-2.83054584125,-3.257808205,-2.83054584125,0.0,0.0,0.05737117999999963,0.02743583937500027,False,6.07793,7.213797,23.123083,90.0,90.0,90.0,1013.8304919795715,
0.0,2dm-1470,2dm-3516,mp-27513,bottom-up,Sc7Br10,Br10 Sc7,A7B10,Br-Sc,2,mp-27513_sub_round2highcri2-relax,2,P-1,Br|Sc,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-84.19736144,-4.952785967058823,-66.84577492,-3.9321044070588234,-4.952785967058823,-3.9321044070588234,0.182909,0.182909,,0,False,3.654813427301704,16.309348469568555,26.84702271328847,76.05074449672838,83.9975930670257,83.60588840210207,1538.4130681148044,
0.10660000000000025,2dm-1471,2dm-5281,mp-765921,bottom-up,ReF4,F4 Re1,AB4,F-Re,2,mp-765921_sub_round2highcri2-relax,14,P2_1/c,F|Re,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.10660000000000025,-5.5047,-5.6113,True,False,-58.04397505,-5.804397505,-46.78918978,-4.6789189780000005,-5.804397505,-4.6789189780000005,6.0040178,6.0040178,0.06453322299999975,0.1560528466666673,False,4.79612819,5.706116655070249,23.115079847758924,93.41435610443042,90.0,90.0,631.4736617103001,
2.9017,2dm-1472,2dm-4063,mp-9889,bottom-up,BS,B1 S1,AB,B-S,2,mp-9889_sub_round2highcri2-static,164,P-3m1,B|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.9017,-0.1034,-3.0051,False,False,-23.22333571,-5.8058339275,-23.21723875,-5.8043096875,-5.8058339275,-5.8043096875,0.0,0.0,0.04431157500000005,0,False,3.055363,3.05536277097254,24.623155,90.0,90.0,119.99999165285202,199.06731774716926,
0.0,2dm-1473,2dm-4073,mp-974434,bottom-up,RuBr4,Br4 Ru1,AB4,Br-Ru,2,mp-974434_sub_round2highcri2-relax,14,P2_1/c,Br|Ru,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-33.5355807,-3.3535580699999996,-26.66058352,-2.666058352,-3.3535580699999996,-2.666058352,3.7881358,3.7881358,,0.06309037450000066,False,6.206449533786477,6.5305944833936245,23.36209615940886,95.7789444609834,90.03004260131553,89.99284096655177,942.0954003032779,
0.0008999999999996788,2dm-1474,2dm-5379,mp-765939,bottom-up,MnBr3,Br3 Mn1,AB3,Br-Mn,2,mp-765939_sub_round2highcri2-relax,12,C2/m,Br|Mn,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0008999999999996788,-4.0659,-4.0668,False,False,-33.41508571,-4.17688571375,-26.12295232,-3.26536904,-4.17688571375,-3.26536904,7.9993265,7.9993265,,0,False,6.490513792346998,6.49051377370664,22.009280219427644,89.50170666736719,89.50170668079224,122.03987466074707,785.824367956168,
1.3847000000000005,2dm-1475,2dm-3521,mp-2632,bottom-up,TlCl3,Cl3 Tl1,AB3,Cl-Tl,2,mp-2632_sub_round2highcri2-static,26,Pmc2_1,Cl|Tl,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.3847000000000005,-4.3907,-5.7754,False,False,-20.07208461,-2.50901057625,-13.79096516,-1.723870645,-2.50901057625,-1.723870645,-0.0,-0.0,0.12520494687499983,0,False,5.851482,6.646353,22.61305,90.0,90.0,90.0,879.4444655053339,
4.4265,2dm-1476,,mvc-15779,bottom-up,NbF5,F5 Nb1,AB5,F-Nb,2,mvc-15779_sub_round2highcri2-relax,1,P1,F|Nb,1,P1,1,triclinic,spglib,P 1,4.4265,-4.2451,-8.6716,False,False,,,-61.13705269,-5.094754390833333,,-5.094754390833333,-0.0,-0.0,0.045285549166667494,,False,5.186943540163822,7.721182932107064,23.7571227713144,129.8966420991478,95.87836822541692,76.92749706531659,709.8839362903373,
1.3266999999999998,2dm-1477,2dm-3506,mp-2793,bottom-up,AuS,Au1 S1,AB,Au-S,2,mp-2793_sub_round2highcri2-static,10,P2/m,Au|S,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.3266999999999998,-3.3034,-4.6301,False,False,-15.05433019,-3.7635825475,-11.01586222,-2.753965555,-3.7635825475,-2.753965555,0.0,0.0,0.1491316549999997,0,False,3.531237,6.091429996878648,22.535754631417003,95.80784727153998,90.0,90.0,482.2621668898386,
0.7993000000000001,2dm-1478,2dm-4652,mp-570506,bottom-up,ZrF2,F2 Zr1,AB2,F-Zr,2,mp-570506_sub_round2highcri2-static,11,P2_1/m,F|Zr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.7993000000000001,-2.5442,-3.3435,False,False,-41.20448629,-6.867414381666666,-34.43012347,-5.738353911666667,-6.867414381666666,-5.738353911666667,0.0,0.0,0.05863886499999982,0.28218628416666647,False,2.985507,5.697189467899501,24.406546740992468,91.05958529977192,90.0,90.0,415.05994456365056,
0.08499999999999996,2dm-1479,2dm-4993,mp-765332,bottom-up,Tc3F8,F8 Tc3,A3B8,F-Tc,2,mp-765332_sub_round2highcri2-relax,1,P1,F|Tc,1,P1,1,triclinic,spglib,P 1,0.08499999999999996,-4.0026,-4.0876,False,False,-63.34058457,-5.758234960909091,-50.19856781,-4.563506164545455,-5.758234960909091,-4.563506164545455,5.0008446,5.0008446,0.035723842727271915,0.07310461666666601,False,5.962301227906233,5.813292036701699,22.209087174270362,88.24979048846467,88.82529890728486,71.65364463683864,730.2642318864854,
0.04920000000000013,2dm-1480,2dm-4342,mp-554340,bottom-up,CrI2,Cr1 I2,AB2,Cr-I,2,mp-554340_sub_round2highcri2-relax,14,P2_1/c,Cr|I,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.04920000000000013,-1.6216,-1.6708,False,False,-27.08433836,-4.514056393333333,-20.66575296,-3.44429216,-4.514056393333333,-3.44429216,8.0041158,8.0041158,0.0861035216666668,0.013970716666666938,False,4.20980785,7.0195747390376395,21.524809297521674,105.09561253954169,90.0,90.0,614.131434331963,
0.06159999999999988,2dm-6412,2dm-4991,mp-7991,bottom-up,TlN,N1 Tl1,AB,N-Tl,2,mp-7991_sub_round2highcri2-static,187,P-6m2,N|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.06159999999999988,-3.4733,-3.5349,False,False,-8.27939416,-4.13969708,-5.84750652,-2.92375326,-4.13969708,-2.92375326,0.0,0.0,,1.02014289131,False,3.740028,3.740029507867151,20.0,90.0,90.0,119.99998666324947,242.27609661816004,
0.0,2dm-1482,2dm-5258,mp-30527,bottom-up,NbS3,Nb1 S3,AB3,Nb-S,2,mp-30527_sub_round2highcri2-relax,11,P2_1/m,Nb|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-153.57100451,-6.398791854583333,-142.57258239,-5.940524266250001,-6.398791854583333,-5.940524266250001,5.4e-06,5.4e-06,0.058443115833332726,0,False,3.37980823,15.03565650987025,27.85377469334529,109.21631039344895,90.0,90.0,1336.5972168691399,
0.0,2dm-1483,2dm-5531,mp-570197,bottom-up,NiBi2,Bi2 Ni1,AB2,Bi-Ni,2,mp-570197_sub_round2highcri2-relax,123,P4/mmm,Bi|Ni,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.20731665,-4.402438883333333,-6.25074196,-2.083580653333333,-4.402438883333333,-2.083580653333333,-3.2e-06,-3.2e-06,0.13133489666666698,0.1388445150000006,False,3.26293296,3.26293296,23.530469,90.0,90.0,90.0,250.52258554629532,
0.11209999999999987,2dm-1484,2dm-4444,mvc-13239,bottom-up,TiI4,I4 Ti1,AB4,I-Ti,2,mvc-13239_sub_round2highcri2-static,1,P1,I|Ti,1,P1,1,triclinic,spglib,P 1,0.11209999999999987,-2.6255,-2.7376,True,False,-33.05658287,-3.305658287,-26.37310514,-2.637310514,-3.305658287,-2.637310514,-0.0,-0.0,,0.21922232300000033,False,6.930639910449684,7.607441761851155,23.038340363719822,86.646757479851,86.3345184507436,91.62057798092354,1209.4981027140086,
5.9466,2dm-1485,2dm-4763,mvc-15980,bottom-up,PF4,F4 P1,AB4,F-P,2,mvc-15980_sub_round2highcri2-relax,1,P1,F|P,1,P1,1,triclinic,spglib,P 1,5.9466,-0.9859,-6.9325,False,False,-50.42919597,-5.042919597,-42.51444951,-4.251444951,-5.042919597,-4.251444951,-0.0,-0.0,0.029144598000000244,0,False,5.366209148983671,6.5793463284711144,22.532874083859497,86.27488868916923,97.41680017108135,91.70686666993744,787.0420786089785,
0.05310000000000015,2dm-1486,2dm-4500,mp-542495,bottom-up,NbSe2,Nb1 Se2,AB2,Nb-Se,2,mp-542495_sub_round2highcri2-relax,2,P-1,Nb|Se,2,P-1,-1,triclinic,spglib,-P 1,0.05310000000000015,-2.6976,-2.7507,False,True,-254.21207226,-6.518258263076923,-222.30234593,-5.700060152051282,-6.518258263076923,-5.700060152051282,0.999396,0.999396,0.09654333589743569,0.017988673589743875,False,12.6661834507355,12.665299584327295,23.734019567468774,75.850511790409,86.19638392990852,59.97715533667408,3189.4501462550293,
0.0,2dm-1487,2dm-5639,mp-583234,bottom-up,Bi4Cl,Bi4 Cl1,AB4,Bi-Cl,2,mp-583234_sub_round2highcri2-relax,10,P2/m,Bi|Cl,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-73.2372677,-3.661863385,-43.22743336,-2.161371668,-3.661863385,-2.161371668,-2.5e-06,-2.5e-06,,0.0738725541666665,False,4.40730712,13.040803033796527,33.72202716861124,89.47438397449437,90.0,90.0,1938.0860235796072,
3.1024,2dm-1488,2dm-3464,mp-22883,bottom-up,PbCl2,Cl2 Pb1,AB2,Cl-Pb,2,mp-22883_sub_round2highcri2-relax,164,P-3m1,Cl|Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.1024,-2.1972,-5.2996,False,False,-10.79386965,-3.5979565499999997,-7.99372359,-2.66457453,-3.5979565499999997,-2.66457453,0.0,0.0,0.09372264000000019,0.023301786666666935,False,4.3263066,4.326307024213646,23.73272,90.0,90.0,119.99999675638504,384.6916786774151,
1.9427000000000003,2dm-1489,2dm-5235,mvc-14464,bottom-up,SnCl3,Cl3 Sn1,AB3,Cl-Sn,2,mvc-14464_sub_round2highcri2-static,1,P1,Cl|Sn,1,P1,1,triclinic,spglib,P 1,1.9427000000000003,-3.4398,-5.3825,False,False,-26.07480216,-3.25935027,-19.24859296,-2.40607412,-3.25935027,-2.40607412,0.0,0.0,0.08103188312500009,0.08346276218750015,False,5.585165641125248,7.964444762419788,24.081392258570148,93.66253692430995,85.99224234004183,74.07312380209254,1023.7075210750284,
0.0,2dm-1490,2dm-4185,mp-765924,bottom-up,Mn2I5,I5 Mn2,A2B5,I-Mn,2,mp-765924_sub_round2highcri2-relax,13,P2/c,I|Mn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-55.88489729,-3.9917783778571425,-41.70222685,-2.9787304892857143,-3.9917783778571425,-2.9787304892857143,17.9895942,17.9895942,,0.10130891357142824,False,6.70747297,7.342101204211131,26.384733775301417,119.39389018208881,90.0,90.0,1132.0949621965965,
0.0,2dm-1491,2dm-3203,mp-1170,bottom-up,SnTe2,Sn1 Te2,AB2,Sn-Te,2,mp-1170_sub_round2highcri2-relax,164,P-3m1,Sn|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.52033262,-3.50677754,-7.31849765,-2.439499216666667,-3.50677754,-2.439499216666667,6.5e-06,6.5e-06,0.15115637666666615,0.11499941666666658,False,4.12818266,4.128182984740116,22.955696,90.0,90.0,119.99999739781,338.79652927523426,
1.0092999999999999,2dm-1492,2dm-4821,mp-641,bottom-up,Te3As2,As2 Te3,A2B3,As-Te,2,mp-641_sub_round2highcri2-relax,7,Pc,As|Te,7,Pc,m,monoclinic,spglib,P -2yc,1.0092999999999999,-1.5117,-2.521,False,False,-36.93547477,-3.693547477,-32.8067483,-3.28067483,-3.693547477,-3.28067483,-0.0,-0.0,0.16132841449999935,0.07019376100000008,False,4.525341164887272,13.040271333824968,22.708289,90.0,90.0,90.00621864889612,1340.0542002644033,
1.1280000000000001,2dm-1493,2dm-4682,mp-569766,bottom-up,TeBr,Br1 Te1,AB,Br-Te,2,mp-569766_sub_round2highcri2-relax,12,C2/m,Br|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.1280000000000001,-2.5962,-3.7242,False,False,-20.92124958,-2.6151561975,-17.80765926,-2.2259574075,-2.6151561975,-2.2259574075,0.0,0.0,0.08522487124999989,0,False,4.094324903702738,9.11156212794894,25.89381049171792,88.71153906203665,90.0503895108331,102.94331548540313,941.1963590906568,
0.0,2dm-1494,2dm-3380,mp-12693,bottom-up,Be2Rh,Be2 Rh1,AB2,Be-Rh,2,mp-12693_sub_round2highcri2-static,123,P4/mmm,Be|Rh,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-14.94141829,-4.980472763333333,-11.15868229,-3.7195607633333334,-4.980472763333333,-3.7195607633333334,-4.9e-06,-4.9e-06,0.49955375999999996,0.4655682841666664,False,2.802438,2.802438,22.883476,90.0,90.0,90.0,179.71901137694434,
0.0,2dm-1495,2dm-5694,mp-1967,bottom-up,TaSe2,Se2 Ta1,AB2,Se-Ta,2,mp-1967_sub_round2highcri2-relax,12,C2/m,Se|Ta,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-190.9959108,-7.073922622222222,-170.56124743,-6.3170832381481485,-7.073922622222222,-6.3170832381481485,5.14e-05,5.14e-05,0.099328558148148,0.02031527111111142,False,10.53625096,10.563244557576029,24.481573999450635,110.57466511120731,89.9999999025418,119.91550057237916,2158.8609797502418,
0.0,2dm-1496,2dm-3527,mp-23240,bottom-up,CoF2,Co1 F2,AB2,Co-F,2,mp-23240_sub_round2highcri2-static,164,P-3m1,Co|F,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-14.10978267,-4.70326089,-10.32199332,-3.4406644400000004,-4.70326089,-3.4406644400000004,3.0001131,3.0001131,0.06069351999999961,0.37881223333333214,True,3.159119,3.1591189836296127,22.668984,90.0,90.0,120.00001064260756,195.9271449018806,
0.0,2dm-1497,2dm-4128,mp-863878,bottom-up,VI4,I4 V1,AB4,I-V,2,mp-863878_sub_round2highcri2-static,14,P2_1/c,I|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-67.40951834,-3.3704759170000003,-52.58563703,-2.6292818515,-3.3704759170000003,-2.6292818515,4.0123769,4.0123769,,0,False,7.011159,12.909928738512889,24.439975757015677,90.54060659939508,90.0,90.0,2212.0508181768664,
0.0,2dm-1498,2dm-4891,mp-973147,bottom-up,YMg5,Mg5 Y1,AB5,Mg-Y,2,mp-973147_sub_round2highcri2-static,1,P1,Mg|Y,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-12.7698398,-2.128306633333333,-1.58481469,-0.2641357816666667,-2.128306633333333,-0.2641357816666667,3.45e-05,3.45e-05,0.28732559333333335,0.3422875833333334,False,3.1804497371834066,6.22382475590854,25.357062741444544,82.12570683700231,84.39729393779396,75.64133613216018,480.6070400389691,
0.9167000000000001,2dm-1499,2dm-3521,mp-2632,bottom-up,TlI3,I3 Tl1,AB3,I-Tl,2,mp-2632_sub_round2highcri2-relax,26,Pmc2_1,I|Tl,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.9167000000000001,-3.1716,-4.0883,True,False,-15.21755872,-1.90219484,-8.55545561,-1.06943195125,-1.90219484,-1.06943195125,0.0,0.0,,0.17185941625000023,False,7.74446836,7.15913843,22.61305,90.0,90.0,90.0,1253.7516364252695,
1.4284,2dm-1500,2dm-4306,mp-582549,bottom-up,In2Se5,In2 Se5,A2B5,In-Se,2,mp-582549_sub_round2highcri2-relax,1,P1,In|Se,1,P1,1,triclinic,spglib,P 1,1.4284,-1.8047,-3.2331,False,False,-25.30918775,-3.61559825,-19.16565951,-2.737951358571429,-3.61559825,-2.737951358571429,-0.0,-0.0,0.10842761714285665,0.0358605777827381,False,4.094787733747155,8.004086640097398,24.10113656570202,86.6279236236012,88.37090156276928,75.11994481320917,762.0317404631494,
1.4377,2dm-1501,,mp-569578,bottom-up,NbBr5,Br5 Nb1,AB5,Br-Nb,2,mp-569578_sub_round2highcri2-relax,2,P-1,Br|Nb,2,P-1,-1,triclinic,spglib,-P 1,1.4377,-3.0028,-4.4405,False,False,-46.56024771,-3.8800206425,-39.61419812,-3.3011831766666666,-3.8800206425,-3.3011831766666666,0.0,0.0,0.11037141916666693,0.03949274770833355,False,6.752051841993367,6.990150953432303,30.611707248319824,99.33518926794194,69.16011088474532,63.11049331412401,1110.131155964137,
0.0,2dm-1502,2dm-3743,mp-23313,bottom-up,InP,In1 P1,AB,In-P,2,mp-23313_sub_round2highcri2-static,129,P4/nmm,In|P,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-15.36335218,-3.840838045,-10.52165868,-2.63041467,-3.840838045,-2.63041467,-0.0,-0.0,0.20619771249999985,0.4498013400000005,False,4.396,4.396,23.942319,90.0,90.0,90.0,462.680909288304,
0.1593,2dm-1503,2dm-4301,mp-562100,bottom-up,VS3,S3 V1,AB3,S-V,2,mp-562100_sub_round2highcri2-static,2,P-1,S|V,2,P-1,-1,triclinic,spglib,-P 1,0.1593,-1.036,-1.1953,False,False,-95.3820247,-5.96137654375,-86.0942507,-5.38089066875,-5.96137654375,-5.38089066875,4.6e-05,4.6e-05,0.04929829999999935,0.07619805343749952,False,4.901841179222048,6.49793061319525,26.332599512282375,90.07215826787255,82.78641064421898,89.98353242679397,832.1018956033786,
0.0,2dm-1504,2dm-3640,mp-23194,bottom-up,ScI2,I2 Sc1,AB2,I-Sc,2,mp-23194_sub_round2highcri2-relax,123,P4/mmm,I|Sc,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-12.12797324,-4.042657746666666,-9.37508903,-3.1250296766666668,-4.042657746666666,-3.1250296766666668,0.2732716,0.2732716,0.09601234000000014,0.20660337506666693,False,3.6819488,3.6819488,23.801584,90.0,90.0,90.0,322.6720516737441,
0.0,2dm-1505,2dm-4138,mp-540922,bottom-up,Te3Mo,Mo1 Te3,AB3,Mo-Te,2,mp-540922_sub_round2highcri2-relax,14,P2_1/c,Mo|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-166.25619629,-5.1955061340625,-139.04247078,-4.345077211875,-5.1955061340625,-4.345077211875,-7e-06,-7e-06,0.09554076343749962,0.07980314218750006,False,10.94453431,11.355367391944272,24.486038214989755,103.94323936378791,90.0,90.0,2953.4400688779897,
1.0222999999999998,2dm-1506,2dm-3922,mp-27411,bottom-up,TlAs5,As5 Tl1,AB5,As-Tl,2,mp-27411_sub_round2highcri2-relax,26,Pmc2_1,As|Tl,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.0222999999999998,-1.191,-2.2133,False,False,-101.94995913,-4.2479149637499996,-87.91497999,-3.6631241662500003,-4.2479149637499996,-3.6631241662500003,0.0,0.0,0.10585841166666654,0.028345124583334602,False,7.07330676,13.02808498,26.806861,90.0,90.0,90.0,2470.2962461909465,
0.8989000000000003,2dm-1507,2dm-3756,mp-21405,bottom-up,TlSe,Se1 Tl1,AB,Se-Tl,2,mp-21405_sub_round2highcri2-static,12,C2/m,Se|Tl,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.8989000000000003,-2.7619,-3.6608,False,False,-12.26408277,-3.0660206925,-7.2453884,-1.8113471,-3.0660206925,-1.8113471,0.0,0.0,0.25999183874999976,0.13868659250000004,False,4.189236162959186,6.141971667678792,23.419459841816202,77.12739331491053,78.7971413799731,69.86442348832233,546.9675244840433,
1.0089000000000001,2dm-1508,2dm-3502,mp-23273,bottom-up,SI,I1 S1,AB,I-S,2,mp-23273_sub_round2highcri2-static,2,P-1,I|S,2,P-1,-1,triclinic,spglib,-P 1,1.0089000000000001,-2.0053,-3.0142,False,False,-42.84476082,-2.67779755125,-39.52248032,-2.47015502,-2.67779755125,-2.47015502,0.0,0.0,0.0846014949999998,0,False,7.8985510875912555,9.27150023694914,25.13783761375845,104.96944946769779,104.99399608399439,84.43600485185087,1716.961686204375,
0.9309000000000003,2dm-1509,2dm-3697,mp-23174,bottom-up,TcCl3,Cl3 Tc1,AB3,Cl-Tc,2,mp-23174_sub_round2highcri2-relax,164,P-3m1,Cl|Tc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9309000000000003,-4.0965,-5.0274,False,False,-112.4659137,-4.6860797375,-94.37972058,-3.9324883575,-4.6860797375,-3.9324883575,0.0,0.0,0.060437168333333346,0,False,10.18649556,10.186494944691216,26.856058,90.0,90.0,120.00000199816041,2413.3619619171895,
0.5771999999999999,2dm-1510,2dm-4305,mp-31053,bottom-up,Cu2S,Cu2 S1,AB2,Cu-S,2,mp-31053_sub_round2highcri2-static,4,P2_1,Cu|S,4,P2_1,2,monoclinic,spglib,P 2yb,0.5771999999999999,-3.138,-3.7152,False,False,-25.39667815,-4.232779691666667,-11.39352002,-1.8989200033333333,-4.232779691666667,-1.8989200033333333,-0.0,-0.0,0.11783923166666654,0.016865342083333346,False,5.098242,5.110429081214316,22.561544788880237,104.57266157416043,90.0,90.0,568.9124341540899,
0.649,2dm-1511,2dm-4682,mp-569766,bottom-up,SeI,I1 Se1,AB,I-Se,2,mp-569766_sub_round2highcri2-static,12,C2/m,I|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.649,-2.3177,-2.9667,False,False,-19.70392826,-2.4629910325,-17.33188772,-2.166485965,-2.4629910325,-2.166485965,-0.0,-0.0,0.08560681875000009,0.04128829320312466,False,3.9055885724583175,9.182983298714749,25.891002185637642,89.05089522346678,90.08191355286002,102.31744357140566,907.0777712160979,
0.0,2dm-1512,2dm-4813,mp-570451,bottom-up,V2Te3,Te3 V2,A2B3,Te-V,2,mp-570451_sub_round2highcri2-relax,11,P2_1/m,Te|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-57.98704813,-5.798704813,-45.58741804,-4.558741804,-5.798704813,-4.558741804,1.7889817,1.7889817,0.09901713299999937,0.037656520000001414,False,3.661933894411602,9.991590415434146,24.16116932680816,79.45363901602593,90.01496405157425,89.99844778394048,869.0882960835861,
0.0,2dm-1513,2dm-3413,mp-2430,bottom-up,TiGe2,Ge2 Ti1,AB2,Ge-Ti,2,mp-2430_sub_round2highcri2-static,129,P4/nmm,Ge|Ti,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-34.8382075,-5.806367916666667,-21.08447548,-3.5140792466666664,-5.806367916666667,-3.5140792466666664,8e-06,8e-06,0.34851505000000005,0.31816730166666574,False,3.630605,3.624301,25.781726,90.0,90.0,90.0,339.2464008692701,
0.0058000000000006935,2dm-1514,2dm-5106,mp-570858,bottom-up,AgF,Ag1 F1,AB,Ag-F,2,mp-570858_sub_round2highcri2-static,51,Pmma,Ag|F,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0058000000000006935,-4.3222,-4.328,False,False,-13.04531624,-3.26132906,-6.88218933,-1.7205473325,-3.26132906,-1.7205473325,4e-07,4e-07,0.1480481025,0.05918795500000007,False,3.297397,3.3806,23.042555,90.0,90.0,90.0,256.8595151161899,
0.0,2dm-1515,2dm-3801,mp-8732,bottom-up,Ta2S,S1 Ta2,AB2,S-Ta,2,mp-8732_sub_round2highcri2-static,129,P4/nmm,S|Ta,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-59.05799246,-9.842998743333334,-52.15774682,-8.692957803333334,-9.842998743333334,-8.692957803333334,1.34e-05,1.34e-05,0.07230173333333312,0.0721300495833308,False,3.330136,3.330136,27.221538,90.0,90.0,90.0,301.8815694119484,
0.3304,2dm-1516,2dm-3571,mp-19932,bottom-up,Tl4Se3,Se3 Tl4,A3B4,Se-Tl,2,mp-19932_sub_round2highcri2-relax,31,Pmn2_1,Se|Tl,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.3304,-2.3064,-2.6368,False,False,-42.42654938,-3.0304678128571427,-23.58154699,-1.6843962135714285,-3.0304678128571427,-1.6843962135714285,-0.0,-0.0,0.18702984785714305,0.1270707923214287,False,4.20646924,12.70462844,30.194773,90.0,90.0,90.0,1613.6578485089574,
0.0,2dm-1517,2dm-3471,mp-28919,bottom-up,Zr3Te2,Te2 Zr3,A2B3,Te-Zr,2,mp-28919_sub_round2highcri2-relax,123,P4/mmm,Te|Zr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-35.51195211,-7.102390422000001,-29.23507518,-5.847015036,-7.102390422000001,-5.847015036,-7e-07,-7e-07,,0.056133103285713304,False,3.76792728,3.76792728,26.086724,90.0,90.0,90.0,370.36042023430167,
0.0,2dm-1518,2dm-4301,mp-562100,bottom-up,NbSe3,Nb1 Se3,AB3,Nb-Se,2,mp-562100_sub_round2highcri2-static,2,P-1,Nb|Se,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-92.41759046,-5.77609940375,-81.89425397,-5.118390873125,-5.77609940375,-5.118390873125,2.6e-06,2.6e-06,0.07833908437500003,0.03175756541666708,False,5.300200332842052,7.045246554638736,26.333310527551088,90.25091990951847,82.91267062679223,89.9981221617982,975.7950836418047,
0.8623000000000001,2dm-1519,2dm-5106,mp-570858,bottom-up,AgI,Ag1 I1,AB,Ag-I,2,mp-570858_sub_round2highcri2-relax,51,Pmma,Ag|I,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.8623000000000001,-1.9549,-2.8172,False,False,-9.16718391,-2.2917959775,-4.04683123,-1.0117078075,-2.2917959775,-1.0117078075,0.0,0.0,0.09608900250000008,0.16729947749999985,False,4.05510606,4.13783194,23.042555,90.0,90.0,90.0,386.63903475612756,
1.3307000000000002,2dm-1520,2dm-5235,mvc-14464,bottom-up,PbF3,F3 Pb1,AB3,F-Pb,2,mvc-14464_sub_round2highcri2-static,1,P1,F|Pb,1,P1,1,triclinic,spglib,P 1,1.3307000000000002,-4.7634,-6.0941,False,False,-34.79205281,-4.34900660125,-24.9215269,-3.1151908625,-4.34900660125,-3.1151908625,0.0,0.0,0.15289208374999985,0.10934584874999942,False,4.296069238730446,6.053788752548606,24.04322564582477,90.23438792041443,87.53062472466306,70.08106233318361,587.2324269692755,
1.2576999999999998,2dm-1521,2dm-4097,mp-667,bottom-up,Tl2Te,Te1 Tl2,AB2,Te-Tl,2,mp-667_sub_round2highcri2-static,143,P3,Te|Tl,143,P3,3,trigonal,spglib,P 3,1.2576999999999998,-0.7086,-1.9663,False,False,-77.41712437,-2.8673009025925924,-35.04730746,-1.2980484244444443,-2.8673009025925924,-1.2980484244444443,0.0,0.0,0.15879904481481488,0.05569749255892287,False,13.52035000000015,13.52034987407371,23.56451,90.0,90.0,120.00000389026177,3730.4815178991284,
1.6746000000000003,2dm-1522,2dm-4342,mp-554340,bottom-up,WF2,F2 W1,AB2,F-W,2,mp-554340_sub_round2highcri2-static,14,P2_1/c,F|W,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.6746000000000003,-2.5155,-4.1901,True,False,-32.19364647,-5.365607744999999,-24.79504886,-4.132508143333333,-5.365607744999999,-4.132508143333333,8.0023223,8.0023223,0.10829204333333387,0.6470411372222218,True,4.448534,6.191420374707649,21.609541058797525,109.3817368314327,90.0,90.0,561.4559639906545,
0.3900000000000001,2dm-1523,,mvc-15221,bottom-up,P2S5,P2 S5,A2B5,P-S,2,mvc-15221_sub_round2highcri2-relax,14,P2_1/c,P|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.3900000000000001,-1.1295,-1.5195,False,False,-126.11879502,-4.504242679285714,-125.1716812,-4.470417185714285,-4.504242679285714,-4.470417185714285,-0.0,-0.0,0.03681366714285783,0.15189606571428538,False,7.53922751,6.736593901051065,32.19364727367935,103.24039828361099,90.0,90.0,1591.6098455467852,
0.0,2dm-1524,2dm-4348,mp-568746,bottom-up,NiBi2,Bi2 Ni1,AB2,Bi-Ni,2,mp-568746_sub_round2highcri2-relax,11,P2_1/m,Bi|Ni,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-26.79931438,-4.466552396666667,-12.91196451,-2.151994085,-4.466552396666667,-2.151994085,1.73e-05,1.73e-05,0.17069735666666652,0.07473100166666669,False,4.029390420955448,5.471330031769322,24.517702886902367,102.38292904475352,90.01926005899911,90.07886547262,527.945178336819,
0.7219000000000007,2dm-1525,2dm-4014,mp-765923,bottom-up,Tc2F7,F7 Tc2,A2B7,F-Tc,2,mp-765923_sub_round2highcri2-relax,13,P2/c,F|Tc,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.7219000000000007,-4.8892,-5.6111,False,False,-101.63596168,-5.646442315555555,-80.72298526,-4.484610292222222,-5.646442315555555,-4.484610292222222,10.0035684,10.0035684,0.05237473222222189,0,False,5.187942847960997,10.286899092060956,23.69029,90.0,90.0,104.7590275871162,1222.585171544078,
0.0,2dm-1526,2dm-4224,mp-604914,bottom-up,VS,S1 V1,AB,S-V,2,mp-604914_sub_round2highcri2-static,129,P4/nmm,S|V,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-29.27092349,-7.3177308725,-24.36338466,-6.090846165,-7.3177308725,-6.090846165,0.638496,0.638496,0.08422140249999988,0.2559458499999998,False,3.607696,3.607696,23.448734,90.0,90.0,90.0,305.1963039607928,
0.0013999999999998458,2dm-1527,2dm-3805,mp-28214,bottom-up,TiCl3,Cl3 Ti1,AB3,Cl-Ti,2,mp-28214_sub_round2highcri2-static,2,P-1,Cl|Ti,2,P-1,-1,triclinic,spglib,-P 1,0.0013999999999998458,-2.8119,-2.8133,True,False,-39.531253,-4.941406625,-33.94361129,-4.24295141125,-4.941406625,-4.24295141125,2.0140317,2.0140317,0.0717365287499998,0.0026220558333331923,False,6.000539519686126,5.982688836542562,24.506454944042538,60.12270511237715,59.804748704247146,59.59284213043763,619.8039793513519,
1.1089999999999998,2dm-1528,2dm-3615,mp-1863,bottom-up,SnAs,As1 Sn1,AB,As-Sn,2,mp-1863_sub_round2highcri2-relax,2,P-1,As|Sn,2,P-1,-1,triclinic,spglib,-P 1,1.1089999999999998,-1.4105,-2.5195,False,False,-52.37551499,-4.364626249166666,-36.8295528,-3.0691294,-4.364626249166666,-3.0691294,-0.0,-0.0,0.11595539499999985,0.040090670208333457,False,4.063491091129499,12.187523875827118,24.951769701464595,81.24156504467942,83.47426240870989,80.43167869246092,1199.3512407017574,
3.3672,2dm-1529,2dm-3719,mp-2706,bottom-up,CF4,C1 F4,AB4,C-F,2,mp-2706_sub_round2highcri2-static,123,P4/mmm,C|F,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,3.3672,-3.6145,-6.9817,True,False,-20.36756824,-4.0735136480000005,-16.49279985,-3.2985599700000003,-4.0735136480000005,-3.2985599700000003,-0.0,-0.0,0.053677239999999404,1.106895141999999,False,3.615152035170305,3.615136,23.8182621298409,90.0,90.05481338587545,90.0,311.28706736261637,
0.0,2dm-1530,2dm-3743,mp-23313,bottom-up,InSb,In1 Sb1,AB,In-Sb,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,In|Sb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-13.2749602,-3.31874005,-7.28450191,-1.8211254775,-3.31874005,-1.8211254775,0.0001468,0.0001468,0.2181202200000001,0.23467705999999966,False,4.63055378,4.63055378,23.942319,90.0,90.0,90.0,513.3718817924162,
0.0,2dm-1531,2dm-5426,mp-850937,bottom-up,VCl4,Cl4 V1,AB4,Cl-V,2,mp-850937_sub_round2highcri2-relax,14,P2_1/c,Cl|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-86.19409098,-4.309704549,-72.73220901,-3.6366104505,-4.309704549,-3.6366104505,4.0122787,4.0122787,,0.12426154849999982,False,5.87219813,8.648916769965874,25.822207886989872,102.4739004414555,90.0,90.0,1280.5045188078611,
0.0,2dm-1532,2dm-4856,mp-945077,bottom-up,ScTe3,Sc1 Te3,AB3,Sc-Te,2,mp-945077_sub_round2highcri2-relax,129,P4/nmm,Sc|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-37.07850152,-4.63481269,-30.56955822,-3.8211947775,-4.63481269,-3.8211947775,-1.43e-05,-1.43e-05,0.05492308999999995,0.08596833968750062,False,4.28729569,4.28695452,29.216602,90.0,90.0,90.0,536.9848312852575,
0.0,2dm-1533,2dm-5064,mp-570356,bottom-up,Ba5Ir,Ba5 Ir1,AB5,Ba-Ir,2,mp-570356_sub_round2highcri2-relax,26,Pmc2_1,Ba|Ir,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-35.10672151,-2.9255601258333335,-18.89400254,-1.5745002116666666,-2.9255601258333335,-1.5745002116666666,0.8517536,0.8517536,0.2645077687499999,0.15557240583333298,False,7.66373093,8.26337664,25.78836,90.0,90.0,90.0,1633.1328733134978,
0.0,2dm-1534,2dm-5064,mp-570356,bottom-up,Be5Ir,Be5 Ir1,AB5,Be-Ir,2,mp-570356_sub_round2highcri2-static,26,Pmc2_1,Be|Ir,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-52.71852339,-4.3932102825,-42.01483143,-3.5012359525,-4.3932102825,-3.5012359525,-0.000163,-0.000163,,0.5095421408333332,False,4.590119,4.384685,25.78836,90.0,90.0,90.0,519.0223596600907,
0.0,2dm-1535,2dm-3758,mp-2294,bottom-up,In3Ir,In3 Ir1,AB3,In-Ir,2,mp-2294_sub_round2highcri2-static,187,P-6m2,In|Ir,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-15.1853858,-3.79634645,-6.50930118,-1.627325295,-3.79634645,-1.627325295,-4.5e-06,-4.5e-06,0.5099964225,0.6364885587499995,False,4.498887,4.498886876954788,25.130912,90.0,90.0,120.00000825760664,440.5031344870961,
0.0,2dm-1536,2dm-4813,mp-570451,bottom-up,Nb2S3,Nb2 S3,A2B3,Nb-S,2,mp-570451_sub_round2highcri2-relax,11,P2_1/m,Nb|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-75.13242872,-7.513242871999999,-67.25195972,-6.725195972,-7.513242871999999,-6.725195972,-3.1e-06,-3.1e-06,0.1751137570000001,0.08791036631818283,False,3.3590994111454173,9.613421418520767,24.164224553885223,79.05481065965513,90.0243684831922,90.00655360110856,766.1270348779622,
1.2675,2dm-1537,2dm-3697,mp-23174,bottom-up,ReF3,F3 Re1,AB3,F-Re,2,mp-23174_sub_round2highcri2-static,164,P-3m1,F|Re,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2675,-4.9228,-6.1903,False,False,-152.45114847,-6.352131186249999,-123.7799978,-5.1574999083333335,-6.352131186249999,-5.1574999083333335,0.0,0.0,,0.01352408687500084,False,9.088465,9.088464755148145,26.856058,90.0,90.0,120.00000453094886,1921.1175723241406,
0.0,2dm-1538,2dm-4224,mp-604914,bottom-up,VTe,Te1 V1,AB,Te-V,2,mp-604914_sub_round2highcri2-static,129,P4/nmm,Te|V,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-25.2925933,-6.323148325,-19.55086192,-4.88771548,-6.323148325,-4.88771548,-0.0224664,-0.0224664,0.08922985500000014,0.09850918749999948,False,3.6832,3.6832,23.448734,90.0,90.0,90.0,318.10464001980415,
5.1962,2dm-1539,2dm-3709,mp-1880,bottom-up,BiF3,Bi1 F3,AB3,Bi-F,2,mp-1880_sub_round2highcri2-relax,31,Pmn2_1,Bi|F,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,5.1962,-1.8899,-7.0861,True,False,-37.52583081,-4.69072885125,-28.35103666,-3.5438795825,-4.69072885125,-3.5438795825,-0.0,-0.0,0.23018191625000028,0.14703341437499962,False,4.79240885,6.07645156,23.123083,90.0,90.0,90.0,673.3636057313935,
6.607900000000001,2dm-1540,2dm-3521,mp-2632,bottom-up,AlF3,Al1 F3,AB3,Al-F,2,mp-2632_sub_round2highcri2-static,26,Pmc2_1,Al|F,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,6.607900000000001,-1.1366,-7.7445,False,False,-44.93775937,-5.61721992125,-39.10316436,-4.887895545,-5.61721992125,-4.887895545,-0.0,-0.0,0.08809240687499997,0.27578556874999993,False,4.373476,4.831888,22.61305,90.0,90.0,90.0,477.86227868869395,
2.8942,2dm-1541,2dm-3775,mp-557835,bottom-up,BF,B1 F1,AB,B-F,2,mp-557835_sub_round2highcri2-static,99,P4mm,B|F,99,P4mm,4mm,tetragonal,spglib,P 4 -2,2.8942,-3.2646,-6.1588,False,False,,,-8.38791818,-4.19395909,,-4.19395909,0.0,0.0,,,False,3.83964,3.83964,22.485034,90.0,90.0,90.0,331.49315364245723,
0.9712000000000001,2dm-1542,2dm-4253,mp-484,bottom-up,As2S3,As2 S3,A2B3,As-S,2,mp-484_sub_round2highcri2-relax,11,P2_1/m,As|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.9712000000000001,-2.1766,-3.1478,False,False,-44.22621666,-4.4226216659999995,-42.92998946,-4.292998946,-4.4226216659999995,-4.292998946,-0.0,-0.0,0.08923161600000018,0.046123074500001415,False,3.60038526,9.238294941884437,26.221610456003877,94.9764168042004,90.0,90.0,868.8803746460574,
0.0,2dm-1543,2dm-3670,mp-2330,bottom-up,Nb2Te3,Nb2 Te3,A2B3,Nb-Te,2,mp-2330_sub_round2highcri2-static,11,P2_1/m,Nb|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-63.49028213,-6.3490282129999995,-52.91607886,-5.2916078859999995,-6.3490282129999995,-5.2916078859999995,1.45e-05,1.45e-05,0.10298774299999991,0.03872638283333263,False,3.59765,10.390769698663568,23.99743819433833,109.05923989818652,90.0,90.0,847.9040378748507,
0.24049999999999994,2dm-1544,,mp-569578,bottom-up,VI5,I5 V1,AB5,I-V,2,mp-569578_sub_round2highcri2-relax,2,P-1,I|V,2,P-1,-1,triclinic,spglib,-P 1,0.24049999999999994,-2.2281,-2.4686,False,False,-36.27977537,-3.023314614166667,-28.36902888,-2.3640857399999997,-3.023314614166667,-2.3640857399999997,3e-06,3e-06,0.11555190083333367,0.008574855833333395,False,7.130507283425147,7.236413650112723,30.548853944763916,97.90263833194417,68.25423808977924,62.470034652132206,1203.683319957393,
0.8572,2dm-1545,2dm-4306,mp-582549,bottom-up,Ga2Te5,Ga2 Te5,A2B5,Ga-Te,2,mp-582549_sub_round2highcri2-static,1,P1,Ga|Te,1,P1,1,triclinic,spglib,P 1,0.8572,-1.5618,-2.419,False,False,-23.38182871,-3.3402612442857142,-16.04596823,-2.292281175714286,-3.3402612442857142,-2.292281175714286,0.0,0.0,0.10418328499999996,0.007921355714286094,False,4.1996915960220225,8.318217091180717,24.09956743674284,91.8140655549755,88.37926435062967,75.38001617375993,813.6523350576156,
1.1425,2dm-1546,2dm-3775,mp-557835,bottom-up,InF,F1 In1,AB,F-In,2,mp-557835_sub_round2highcri2-relax,99,P4mm,F|In,99,P4mm,4mm,tetragonal,spglib,P 4 -2,1.1425,-4.7921,-5.9346,False,False,,,-3.41846552,-1.70923276,,-1.70923276,0.0,0.0,0.7777688700000001,,False,3.91395705,3.91395705,22.485034,90.0,90.0,90.0,344.44958020919995,
0.0,2dm-6413,2dm-3309,mp-1080586,bottom-up,IrPb4,Ir1 Pb4,AB4,Ir-Pb,2,mp-1080586_sub_round2highcri2-static,125,P4/nbm,Ir|Pb,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-45.63731152,-4.563731152,-24.7670318,-2.4767031800000003,-4.563731152,-2.4767031800000003,-2e-07,-2e-07,,0.1810824180000008,False,6.703957,6.703957,22.924308,90.0,90.0,90.0,1030.2880789878834,
1.7542999999999997,2dm-1548,2dm-3405,mp-23227,bottom-up,AgBr,Ag1 Br1,AB,Ag-Br,2,mp-23227_sub_round2highcri2-relax,187,P-6m2,Ag|Br,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.7542999999999997,-3.0519,-4.8062,True,False,-5.03382459,-2.516912295,-2.24143366,-1.12071683,-2.516912295,-1.12071683,0.0,0.0,0.2223081524999999,0.08501823500000016,False,4.539527240000001,4.539527236015213,20.0,90.0,90.0,120.00000953078207,356.929002465744,
0.0,2dm-1549,2dm-4763,mvc-15980,bottom-up,BiCl4,Bi1 Cl4,AB4,Bi-Cl,2,mvc-15980_sub_round2highcri2-relax,65,Cmmm,Bi|Cl,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,0.0,,,False,True,-28.10541999,-2.8105419990000002,-22.07507835,-2.207507835,-2.8105419990000002,-2.207507835,0.0034684,0.0034684,0.04995304899999997,0.07129715684800031,False,6.018592895881972,6.880643880698952,22.462336204794262,89.1965604031147,89.58722018715171,89.97338940759602,930.0899949763844,
0.5758000000000001,2dm-1550,,mp-571279,bottom-up,ZrBr2,Br2 Zr1,AB2,Br-Zr,2,mp-571279_sub_round2highcri2-relax,11,P2_1/m,Br|Zr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.5758000000000001,-1.904,-2.4798,False,False,-31.41771162,-5.23628527,-26.87922441,-4.4798707349999995,-5.23628527,-4.4798707349999995,0.0,0.0,0.07010577666666684,0,False,3.49561962,6.473660444802247,24.42748154396587,94.5126539247232,90.0,90.0,551.0669512544555,
2.6978999999999997,2dm-1551,2dm-3966,mp-567471,bottom-up,CdI2,Cd1 I2,AB2,Cd-I,2,mp-567471_sub_round2highcri2-static,115,P-4m2,Cd|I,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,2.6978999999999997,-2.0106,-4.7085,True,False,-23.16321353,-1.9302677941666666,-10.00966592,-0.8341388266666666,-1.9302677941666666,-0.8341388266666666,0.0,0.0,0.12201777791666668,0,False,8.811566,8.811566,26.75385,90.0,90.0,90.0,2077.267779437706,
0.09289999999999976,2dm-1552,2dm-4351,mp-542634,bottom-up,Ta2Se3,Se3 Ta2,A2B3,Se-Ta,2,mp-542634_sub_round2highcri2-relax,12,C2/m,Se|Ta,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.09289999999999976,-2.4443,-2.5372,False,False,-75.93163911,-7.593163911,-67.27353209,-6.727353209,-7.593163911,-6.727353209,0.0,0.0,0.08026410100000003,0,False,3.349721176145498,10.135744129622534,24.972950142635668,87.90261542077099,90.09550138380031,80.46827561953027,835.5878868934873,
0.0,2dm-1553,2dm-3758,mp-2294,bottom-up,Tl3Ir,Ir1 Tl3,AB3,Ir-Tl,2,mp-2294_sub_round2highcri2-relax,187,P-6m2,Ir|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-13.61593051,-3.4039826275,-5.41820765,-1.3545519125,-3.4039826275,-1.3545519125,5.4e-06,5.4e-06,0.3262440437499998,0.5873799112499998,False,4.60981107,4.609810627997985,25.130912,90.0,90.0,120.00000324354032,462.4929087646136,
1.2475,2dm-1554,2dm-5781,mp-556516,bottom-up,Tl2Te,Te1 Tl2,AB2,Te-Tl,2,mp-556516_sub_round2highcri2-relax,143,P3,Te|Tl,143,P3,3,trigonal,spglib,P 3,1.2475,-0.7073,-1.9548,False,False,-77.38791599,-2.8662191107407406,-35.02584072,-1.29725336,-2.8662191107407406,-1.29725336,-0.0,-0.0,0.15932758962962956,0.05677928441077462,False,13.522098200000118,13.522098327490113,23.381968,90.0,90.0,119.99999969557786,3702.5409458052727,
0.0,2dm-1555,2dm-3290,mp-1416,bottom-up,NbCl4,Cl4 Nb1,AB4,Cl-Nb,2,mp-1416_sub_round2highcri2-static,123,P4/mmm,Cl|Nb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-22.86177013,-4.572354026,-19.56128588,-3.912257176,-4.572354026,-3.912257176,0.4449765,0.4449765,0.10059382800000005,0.17925763499999992,False,4.924822,4.924822,23.812503,90.0,90.0,90.0,577.5453933723404,
2.5359999999999996,2dm-1556,,mvc-15779,bottom-up,TaCl5,Cl5 Ta1,AB5,Cl-Ta,2,mvc-15779_sub_round2highcri2-static,1,P1,Cl|Ta,1,P1,1,triclinic,spglib,P 1,2.5359999999999996,-2.6897,-5.2257,False,False,,,-51.07885401,-4.2565711675,,-4.2565711675,0.0,0.0,,,False,6.58484893573558,9.294894076788719,25.638936869694188,140.5651259222744,71.64406025338297,94.89957419310396,913.0768979419568,
1.2663,2dm-1557,2dm-4985,mp-9254,bottom-up,In2Te5,In2 Te5,A2B5,In-Te,2,mp-9254_sub_round2highcri2-static,12,C2/m,In|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.2663,-1.2,-2.4663,False,False,-22.69690305,-3.2424147214285712,-15.65020111,-2.2357430157142857,-3.2424147214285712,-2.2357430157142857,0.0,0.0,0.11380371857142846,0.014174338571428802,False,4.35095,8.622010669819193,24.107588011564097,98.04894152847022,90.0,104.61462248779455,865.899341985132,
2.2382999999999997,2dm-1558,2dm-3775,mp-557835,bottom-up,GaF,F1 Ga1,AB,F-Ga,2,mp-557835_sub_round2highcri2-relax,99,P4mm,F|Ga,99,P4mm,4mm,tetragonal,spglib,P 4 -2,2.2382999999999997,-4.5343,-6.7726,False,False,,,-3.84440322,-1.92220161,,-1.92220161,-0.0,-0.0,0.52910371,,False,3.91215883,3.91215883,22.485034,90.0,90.0,90.0,344.13314656968777,
1.8209999999999988,2dm-1559,2dm-4502,mvc-13531,bottom-up,CrF4,Cr1 F4,AB4,Cr-F,2,mvc-13531_sub_round2highcri2-static,1,P1,Cr|F,1,P1,1,triclinic,spglib,P 1,1.8209999999999988,-6.4095,-8.2305,True,False,-51.40648545,-5.1406485449999995,-39.63354999,-3.963354999,-5.1406485449999995,-3.963354999,4.0052068,4.0052068,0.038042736999999605,0.13715497800000076,True,4.743772265858681,4.956798722468868,22.737825829009797,91.24013380050434,92.81122760877739,90.018200438401,533.8864904099961,
0.0,2dm-1560,2dm-5376,mp-765268,bottom-up,Tc2F7,F7 Tc2,A2B7,F-Tc,2,mp-765268_sub_round2highcri2-relax,4,P2_1,F|Tc,4,P2_1,2,monoclinic,spglib,P 2yb,0.0,,,False,True,-203.95743861,-5.665484405833333,-163.67378583,-4.546494050833334,-5.665484405833333,-4.546494050833334,20.0248496,20.0248496,0.01353932749999931,0,False,5.1733275,7.61474804098739,31.32683916600987,98.45351870496891,90.0,90.0,1220.66882761442,
0.0,2dm-1561,2dm-5531,mp-570197,bottom-up,P2Pd,P2 Pd1,AB2,P-Pd,2,mp-570197_sub_round2highcri2-relax,123,P4/mmm,P|Pd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-15.36805972,-5.1226865733333335,-13.23044357,-4.410147856666667,-5.1226865733333335,-4.410147856666667,8e-07,8e-07,0.06743424333333348,0.6408456966666662,False,2.7619471,2.7619471,23.530469,90.0,90.0,90.0,179.4986951556449,
1.4891999999999999,2dm-1562,2dm-4305,mp-31053,bottom-up,Ag2Te,Ag2 Te1,AB2,Ag-Te,2,mp-31053_sub_round2highcri2-relax,4,P2_1,Ag|Te,4,P2_1,2,monoclinic,spglib,P 2yb,1.4891999999999999,-2.3443,-3.8335,True,False,-17.81873612,-2.9697893533333333,-7.57383386,-1.2623056433333333,-2.9697893533333333,-1.2623056433333333,-0.0,-0.0,0.13981315999999988,0.02935532250000028,False,5.79025706,5.789437845990267,22.549895380383546,103.22838849547566,90.0,90.0,735.8671225155166,
0.0,2dm-1563,2dm-3516,mp-27513,bottom-up,Sc7F10,F10 Sc7,A7B10,F-Sc,2,mp-27513_sub_round2highcri2-relax,12,C2/m,F|Sc,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-113.6426543,-6.684862017647059,-90.73953266,-5.337619568235294,-6.684862017647059,-5.337619568235294,0.162947,0.162947,0.08205345941176478,0.14692586784313644,False,3.244086063946115,13.849437996745786,26.845222609130925,72.81428916822928,83.4404145857352,83.28042875313673,1140.315769609761,
0.0,2dm-1564,2dm-3758,mp-2294,bottom-up,Al3Co,Al3 Co1,AB3,Al-Co,2,mp-2294_sub_round2highcri2-static,187,P-6m2,Al|Co,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-15.06018403,-3.7650460075,-11.99719414,-2.999298535,-3.7650460075,-2.999298535,-0.0171708,-0.0171708,1.09901064,1.2365375728125003,False,3.921921,3.921921061522019,25.130912,90.0,90.0,120.00000791566238,334.7622945496341,
0.43610000000000015,2dm-1565,2dm-4993,mp-765332,bottom-up,Re3F8,F8 Re3,A3B8,F-Re,2,mp-765332_sub_round2highcri2-static,1,P1,F|Re,1,P1,1,triclinic,spglib,P 1,0.43610000000000015,-3.5383,-3.9744,False,False,-68.48787624,-6.226170567272728,-55.56864181,-5.0516947100000005,-6.226170567272728,-5.0516947100000005,1.0062209,1.0062209,-0.08709211863636401,0.32366876106060527,False,5.697691062537965,5.654073785489362,22.386756677172556,88.785130905375,79.02186585674873,71.03234885227522,668.9090667153159,
0.0,2dm-1566,2dm-3640,mp-23194,bottom-up,YI2,I2 Y1,AB2,I-Y,2,mp-23194_sub_round2highcri2-static,123,P4/mmm,I|Y,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.00922023,-4.336406743333334,-10.68181332,-3.56060444,-4.336406743333334,-3.56060444,1.6e-06,1.6e-06,0.09987540333333289,0.11169102305555523,False,3.778864,3.778864,23.801584,90.0,90.0,90.0,339.8821717298035,
0.0,2dm-1567,2dm-5552,mp-972889,bottom-up,ScSi3,Sc1 Si3,AB3,Sc-Si,2,mp-972889_sub_round2highcri2-relax,191,P6/mmm,Sc|Si,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-20.92927431,-5.2323185775,-17.82792868,-4.45698217,-5.2323185775,-4.45698217,-6e-06,-6e-06,0.6786081600000005,0.8375538224999994,False,5.203064980000001,5.203065174449482,20.0,90.0,90.0,120.00000162138211,468.89881585281455,
0.9618000000000001,2dm-1568,2dm-3786,mp-27678,bottom-up,Y2F3,F3 Y2,A2B3,F-Y,2,mp-27678_sub_round2highcri2-relax,12,C2/m,F|Y,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.9618000000000001,-0.2973,-1.2591,False,False,-68.11557521,-6.811557521,-56.46390904,-5.6463909039999995,-6.811557521,-5.6463909039999995,0.0,0.0,0.18135634900000053,0.18578880799999897,False,3.56631428,8.478147708987818,25.496824731317467,108.08293665486522,90.0,102.14133462074437,714.6762904790321,
1.6201999999999999,2dm-6414,2dm-3013,mp-1057015,bottom-up,TePb,Pb1 Te1,AB,Pb-Te,2,mp-1057015_sub_round2highcri2-relax,156,P3m1,Pb|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.6201999999999999,-1.2996,-2.9198,True,False,-7.24988378,-3.62494189,-4.55883907,-2.279419535,-3.62494189,-2.279419535,0.0,0.0,,0.20875473999999983,False,4.27878157,4.278785226777364,21.52928781537426,89.99640194372877,90.0,119.99997165176678,341.3508765885557,
4.2531,2dm-1570,2dm-3719,mp-2706,bottom-up,GeF4,F4 Ge1,AB4,F-Ge,2,mp-2706_sub_round2highcri2-static,123,P4/mmm,F|Ge,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,4.2531,-4.9794,-9.2325,False,False,-23.53540512,-4.707081024,-17.35811009,-3.471622018,-4.707081024,-3.471622018,-0.0,-0.0,0.05840340800000021,0.06343542200000041,False,3.822188095136083,3.822172,23.818262015060064,90.0,90.05795373414733,90.0,347.96224839945165,
0.0,2dm-1571,2dm-3516,mp-27513,bottom-up,Sc7I10,I10 Sc7,A7B10,I-Sc,2,mp-27513_sub_round2highcri2-static,2,P-1,I|Sc,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-76.00735598,-4.47102094,-58.09325423,-3.4172502488235295,-4.47102094,-3.4172502488235295,-0.0060278,-0.0060278,,0.023644680352941094,False,3.8899645539543157,17.07263948682564,26.840038434558792,76.86686758650767,83.83434228784705,83.49548369792805,1718.5499650838663,
2.4475999999999996,2dm-1572,2dm-3966,mp-567471,bottom-up,HgCl2,Cl2 Hg1,AB2,Cl-Hg,2,mp-567471_sub_round2highcri2-static,115,P-4m2,Cl|Hg,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,2.4475999999999996,-3.9432,-6.3908,True,False,-22.56496801,-1.8804140008333334,-11.82023226,-0.9850193549999999,-1.8804140008333334,-0.9850193549999999,0.0,0.0,,0.04996499249999986,False,7.885794,7.885794,26.75385,90.0,90.0,90.0,1663.708147655153,
0.0,2dm-1573,2dm-3053,mp-11693,bottom-up,PtSe,Pt1 Se1,AB,Pt-Se,2,mp-11693_sub_round2highcri2-static,156,P3m1,Pt|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,,,-6.87372413,-3.436862065,,-3.436862065,-4.8e-06,-4.8e-06,0.744702035,,False,3.831899,3.831897988992139,21.231711,90.0,90.0,120.00000009502786,269.9874753902988,
0.41290000000000004,2dm-1574,,mvc-15779,bottom-up,TaBr5,Br5 Ta1,AB5,Br-Ta,2,mvc-15779_sub_round2highcri2-static,1,P1,Br|Ta,1,P1,1,triclinic,spglib,P 1,0.41290000000000004,-3.5578,-3.9707,False,False,,,-40.69548994,-3.3912908283333336,,-3.3912908283333336,0.0,0.0,,,False,7.491043610465635,7.366652800112817,25.16780434035478,71.61804275511446,111.40130255238046,123.14018149260004,1070.7278537793686,
0.0,2dm-1575,2dm-3053,mp-11693,bottom-up,TePd,Pd1 Te1,AB,Pd-Te,2,mp-11693_sub_round2highcri2-relax,156,P3m1,Pd|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,,,-5.29852016,-2.64926008,,-2.64926008,4.3e-06,4.3e-06,0.6382017900000001,,False,3.93261766,3.9326171257218214,21.231711,90.0,90.0,120.00000449415231,284.36686974798107,
0.0,2dm-1576,2dm-4448,mp-542449,bottom-up,Sc5Br8,Br8 Sc5,A5B8,Br-Sc,2,mp-542449_sub_round2highcri2-relax,10,P2/m,Br|Sc,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-63.59465925,-4.8918968653846155,-50.88691339,-3.9143779530769227,-4.8918968653846155,-3.9143779530769227,0.3983228,0.3983228,0.07350815692307755,0,False,3.67041245,13.89565313016272,25.194166427969535,91.80435898909457,90.0,90.0,1284.3353527598913,
1.8295,2dm-1577,2dm-5155,mp-542812,bottom-up,GaSe,Ga1 Se1,AB,Ga-Se,2,mp-542812_sub_round2highcri2-relax,2,P-1,Ga|Se,2,P-1,-1,triclinic,spglib,-P 1,1.8295,-1.7325,-3.562,False,False,-46.06794265,-3.838995220833333,-29.47373383,-2.4561444858333332,-3.838995220833333,-2.4561444858333332,-0.0,-0.0,0.06856752500000018,0.012968584166666908,False,3.7965178033843956,11.353746783017304,25.599550331093027,79.9938512445158,82.88198335849201,80.36162537998008,1066.2152473243939,
0.6154000000000002,2dm-1578,,mp-571279,bottom-up,ZrCl2,Cl2 Zr1,AB2,Cl-Zr,2,mp-571279_sub_round2highcri2-static,11,P2_1/m,Cl|Zr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.6154000000000002,-1.9297,-2.5451,True,False,-34.16403496,-5.694005826666667,-29.69914552,-4.949857586666666,-5.694005826666667,-4.949857586666666,-0.0,-0.0,0.064834344166667,0.03133294999999947,False,3.334307,6.202406163661487,24.424386905669547,94.50865890994936,90.0,90.0,503.55096726899,
0.0,2dm-1579,2dm-4023,mp-570325,bottom-up,CuSe,Cu1 Se1,AB,Cu-Se,2,mp-570325_sub_round2highcri2-static,2,P-1,Cu|Se,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-30.7953336,-3.8494167,-16.15372467,-2.01921558375,-3.8494167,-2.01921558375,3e-07,3e-07,,0.0727322366666665,False,3.6181726374138097,6.043697299163815,25.31542291192557,76.19041209462198,80.92785996520459,72.56637260520628,510.6579346263345,
0.9454999999999998,2dm-1580,2dm-3571,mp-19932,bottom-up,In4Te3,In4 Te3,A3B4,In-Te,2,mp-19932_sub_round2highcri2-relax,31,Pmn2_1,In|Te,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.9454999999999998,-1.1106,-2.0561,False,False,-43.61126001,-3.115090000714286,-22.16952762,-1.5835376871428573,-3.115090000714286,-1.5835376871428573,-0.0,-0.0,0.1811607146428571,0.07709089785714296,False,4.35456108,12.76219968,30.194773,90.0,90.0,90.0,1678.0376121181173,
0.0,2dm-1581,2dm-4856,mp-945077,bottom-up,YS3,S3 Y1,AB3,S-Y,2,mp-945077_sub_round2highcri2-relax,129,P4/nmm,S|Y,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-46.75430811,-5.84428851375,-44.0577236,-5.50721545,-5.84428851375,-5.50721545,4e-07,4e-07,0.04485976874999942,0,False,3.69887465,3.69874408,29.216602,90.0,90.0,90.0,399.71790398724715,
0.0,2dm-1582,2dm-4023,mp-570325,bottom-up,TeAu,Au1 Te1,AB,Au-Te,2,mp-570325_sub_round2highcri2-relax,2,P-1,Au|Te,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-26.40208649,-3.30026081125,-17.30054801,-2.16256850125,-3.30026081125,-2.16256850125,-0.0,-0.0,0.08191536374999986,0,False,4.097717852872395,6.77012504379976,25.301716286606165,81.04712150516889,84.55526678923597,72.2876638396057,659.6580768455922,
2.6705,2dm-1583,2dm-5217,mp-569224,bottom-up,SbBr3,Br3 Sb1,AB3,Br-Sb,2,mp-569224_sub_round2highcri2-static,14,P2_1/c,Br|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.6705,-2.1565,-4.827,False,False,-45.78357406,-2.86147337875,-39.5614704,-2.4725919,-2.86147337875,-2.4725919,0.0,0.0,0.08961172062500022,0.004775489375000053,False,8.227581418675115,9.997345,24.86906988126641,90.0,104.65828207385522,90.0,1979.0007325987515,
0.2705000000000002,2dm-1584,2dm-4626,mp-850083,bottom-up,Fe4Se5,Fe4 Se5,A4B5,Fe-Se,2,mp-850083_sub_round2highcri2-relax,13,P2/c,Fe|Se,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.2705000000000002,-2.8322,-3.1027,False,False,-107.98916797,-5.999398220555555,-81.45625145,-4.525347302777778,-5.999398220555555,-4.525347302777778,5.9e-06,5.9e-06,,0,False,8.256228117860326,8.228787271603075,22.534940512903557,91.05301099461768,90.64284434381489,89.7926784324913,1530.631758222912,
0.4666999999999999,2dm-1585,2dm-4985,mp-9254,bottom-up,Tl2Te5,Te5 Tl2,A2B5,Te-Tl,2,mp-9254_sub_round2highcri2-relax,12,C2/m,Te|Tl,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.4666999999999999,-1.9143,-2.381,False,False,-20.57240018,-2.9389143114285714,-13.97304369,-1.9961490985714287,-2.9389143114285714,-1.9961490985714287,0.0,0.0,0.12855357571428527,0.11862308642857133,False,4.41614505,8.55078580586925,24.10561366429424,98.1017035796749,90.00000020102213,104.96508037731007,869.9840373266542,
0.0,2dm-1586,2dm-3290,mp-1416,bottom-up,NbBr4,Br4 Nb1,AB4,Br-Nb,2,mp-1416_sub_round2highcri2-static,123,P4/mmm,Br|Nb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-20.08352247,-4.016704494,-16.7352618,-3.34705236,-4.016704494,-3.34705236,0.5074808,0.5074808,0.12083675399999949,0.21083509999999883,False,5.231293,5.231293,23.812503,90.0,90.0,90.0,651.6631119839337,
3.5367999999999995,2dm-1587,2dm-4009,mp-570922,bottom-up,MgI2,I2 Mg1,AB2,I-Mg,2,mp-570922_sub_round2highcri2-relax,115,P-4m2,I|Mg,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,3.5367999999999995,-0.6272,-4.164,False,False,-7.69371395,-2.5645713166666666,-5.16117465,-1.7203915500000002,-2.5645713166666666,-1.7203915500000002,-0.0,-0.0,0.08973441666666648,0.04563551666666665,False,4.32620357,4.32620357,22.656191,90.0,90.0,90.0,424.0341164907831,
2.4503000000000004,2dm-1588,2dm-3686,mp-23192,bottom-up,HgCl2,Cl2 Hg1,AB2,Cl-Hg,2,mp-23192_sub_round2highcri2-relax,115,P-4m2,Cl|Hg,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,2.4503000000000004,-3.6571,-6.1074,True,False,-5.62545768,-1.87515256,-3.01871613,-1.00623871,-1.87515256,-1.00623871,-0.0,-0.0,0.09832250666666664,0.055226433333333214,False,3.93015957,3.93015957,23.537958,90.0,90.0,90.0,363.5709298959276,
1.8209,2dm-1589,2dm-3775,mp-557835,bottom-up,TlBr,Br1 Tl1,AB,Br-Tl,2,mp-557835_sub_round2highcri2-relax,99,P4mm,Br|Tl,99,P4mm,4mm,tetragonal,spglib,P 4 -2,1.8209,-3.431,-5.2519,True,False,,,-1.86447828,-0.93223914,,-0.93223914,0.0,0.0,0.8240881750000001,,False,4.62854518,4.62854518,22.485034,90.0,90.0,90.0,481.7065628136645,
0.7761999999999998,2dm-1590,2dm-3502,mp-23273,bottom-up,TeBr,Br1 Te1,AB,Br-Te,2,mp-23273_sub_round2highcri2-relax,2,P-1,Br|Te,2,P-1,-1,triclinic,spglib,-P 1,0.7761999999999998,-2.1244,-2.9006,True,False,-41.36281414,-2.58517588375,-35.14787458,-2.19674216125,-2.58517588375,-2.19674216125,-0.0,-0.0,0.10126695875000014,0,False,7.888224381999195,9.39380596736872,25.161319682360322,102.3130334578689,103.09501466506934,89.89145203419476,1772.0957422874917,
0.3369,2dm-1591,2dm-5867,mp-28572,bottom-up,YBr2,Br2 Y1,AB2,Br-Y,2,mp-28572_sub_round2highcri2-relax,187,P-6m2,Br|Y,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.3369,-1.6824,-2.0193,False,False,-14.7999656,-4.933321866666667,-12.58367684,-4.194558946666667,-4.933321866666667,-4.194558946666667,1.0046763,1.0046763,0.07669313333333339,0.01532103749999969,False,3.8505091800000004,3.850509475206794,23.825805,90.0,90.0,120.00000425693744,305.92470902918274,
1.6545,2dm-1592,2dm-3756,mp-21405,bottom-up,GaSe,Ga1 Se1,AB,Ga-Se,2,mp-21405_sub_round2highcri2-relax,12,C2/m,Ga|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.6545,-2.041,-3.6955,False,False,-15.1927055,-3.798176375,-9.51689055,-2.3792226375,-3.798176375,-2.3792226375,-0.0,-0.0,0.09307529875000009,0.05378742999999986,False,3.802963323623495,5.302963743950321,23.43835788524276,76.17331135092998,79.43877979852739,69.1446767370236,426.39312430520164,
0.8717000000000001,2dm-1593,2dm-3571,mp-19932,bottom-up,Al4Se3,Al4 Se3,A3B4,Al-Se,2,mp-19932_sub_round2highcri2-relax,31,Pmn2_1,Al|Se,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.8717000000000001,-1.8931,-2.7648,False,False,-55.7476193,-3.981972807142857,-50.85013986,-3.6321528471428572,-3.981972807142857,-3.6321528471428572,0.0,0.0,0.1341766382142855,0.2565790000000008,False,3.75546895,11.39903179,30.194773,90.0,90.0,90.0,1292.5992792848242,
0.0,2dm-1594,2dm-4185,mp-765924,bottom-up,Re2F5,F5 Re2,A2B5,F-Re,2,mp-765924_sub_round2highcri2-static,13,P2/c,F|Re,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-80.7834588,-5.770247057142858,-64.37313169,-4.598080834999999,-5.770247057142858,-4.598080834999999,14.0036708,14.0036708,0.7234584078571435,0.8848403027380938,False,4.963326,5.547770725202151,25.162240764457366,93.19310892538675,90.0,90.0,691.7765571700681,
1.2488000000000001,2dm-1595,2dm-3571,mp-19932,bottom-up,Ga4Se3,Ga4 Se3,A3B4,Ga-Se,2,mp-19932_sub_round2highcri2-relax,31,Pmn2_1,Ga|Se,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.2488000000000001,-1.9053,-3.1541,False,False,-50.63980567,-3.6171289764285715,-29.19566487,-2.0854046335714287,-3.6171289764285715,-2.0854046335714287,-0.0,-0.0,0.13238944142857134,0.11844477642857143,False,3.80838072,11.18759527,30.194773,90.0,90.0,90.0,1286.4972834949515,
1.2866999999999997,2dm-1596,2dm-5781,mp-556516,bottom-up,Tl2Se,Se1 Tl2,AB2,Se-Tl,2,mp-556516_sub_round2highcri2-relax,143,P3,Se|Tl,143,P3,3,trigonal,spglib,P 3,1.2866999999999997,-0.9449,-2.2316,False,False,-83.14784991,-3.079549996666667,-42.98117719,-1.5918954514814814,-3.079549996666667,-1.5918954514814814,-0.0,-0.0,0.12758055962962978,0,False,12.687018630000058,12.687018734421963,23.381968,90.0,90.0,119.99999974979453,3259.3489072615635,
0.0,2dm-1597,2dm-4891,mp-973147,bottom-up,LaMg5,La1 Mg5,AB5,La-Mg,2,mp-973147_sub_round2highcri2-relax,1,P1,La|Mg,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-11.17489279,-1.8624821316666667,-0.42819177,-0.07136529500000001,-1.8624821316666667,-0.07136529500000001,0.2407651,0.2407651,,0.3949819809848487,False,3.17786763332418,6.609787017425873,25.3528595928763,80.76015828148394,84.24015725958397,75.60476330995637,508.10664055250527,
3.0791999999999997,2dm-1598,2dm-4627,mp-720,bottom-up,TlBr,Br1 Tl1,AB,Br-Tl,2,mp-720_sub_round2highcri2-relax,57,Pbcm,Br|Tl,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,3.0791999999999997,-0.317,-3.3962,False,False,-22.68434582,-2.8355432275,-13.06373559,-1.63296694875,-2.8355432275,-1.63296694875,-0.0,-0.0,0.1242066449999999,0.04799625249999995,False,6.49422518,6.541078,23.094001,90.0,90.0,90.0,981.015459818429,
3.9121000000000006,2dm-1599,2dm-3681,mp-25469,bottom-up,AlBr3,Al1 Br3,AB3,Al-Br,2,mp-25469_sub_round2highcri2-relax,12,C2/m,Al|Br,12,C2/m,2/m,monoclinic,spglib,-C 2y,3.9121000000000006,-1.0043,-4.9164,False,False,-26.05116634,-3.2563957925,-23.31059643,-2.91382455375,-3.2563957925,-2.91382455375,0.0,0.0,0.07404215874999975,0.024211774374999884,False,6.3708235066223615,6.370822930051206,22.72368249481663,94.73529638838856,94.73529608421923,119.97172079985872,788.0028829031401,
1.0781,2dm-1600,,mp-569578,bottom-up,TaI5,I5 Ta1,AB5,I-Ta,2,mp-569578_sub_round2highcri2-relax,2,P-1,I|Ta,2,P-1,-1,triclinic,spglib,-P 1,1.0781,-1.7877,-2.8658,False,False,-43.81386926,-3.6511557716666663,-36.91043086,-3.075869238333333,-3.6511557716666663,-3.075869238333333,0.0,0.0,0.13598852833333375,0.04885336062500034,False,7.546418374229787,7.502622455270683,29.934847559012894,94.4527691405639,69.12693797480084,62.498586527206236,1343.3692789771528,
0.4689000000000001,2dm-1601,2dm-4306,mp-582549,bottom-up,Tl2Te5,Te5 Tl2,A2B5,Te-Tl,2,mp-582549_sub_round2highcri2-static,1,P1,Te|Tl,1,P1,1,triclinic,spglib,P 1,0.4689000000000001,-1.9971,-2.466,False,False,-20.575113,-2.9393018571428575,-13.97425094,-1.9963215628571427,-2.9393018571428575,-1.9963215628571427,-0.0,-0.0,0.12538899214285726,0.11823554071428521,False,4.41696424757842,8.575625637188578,24.092889409835138,88.69854752233225,88.56401484409439,75.2611764105087,882.1644607217744,
0.0,2dm-1602,2dm-5639,mp-583234,bottom-up,As4I,As4 I1,AB4,As-I,2,mp-583234_sub_round2highcri2-relax,10,P2/m,As|I,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-80.69768434,-4.034884217,-75.84774617,-3.7923873084999995,-4.034884217,-3.7923873084999995,-1.44e-05,-1.44e-05,0.06990933000000021,0.04855169400000037,False,3.69867105,11.27134344716996,33.7890356457803,95.67305069384454,90.0,90.0,1401.7315998832291,
0.0,2dm-1603,2dm-3444,mp-27440,bottom-up,ZrI,I1 Zr1,AB,I-Zr,2,mp-27440_sub_round2highcri2-relax,12,C2/m,I|Zr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-22.59816073,-5.6495401825,-18.4528158,-4.61320395,-5.6495401825,-4.61320395,-4e-07,-4e-07,0.05890448500000023,0.05513406187499914,False,3.6889047350828537,3.6950685390044855,25.899122498525948,85.22059636625129,85.14643589612781,60.3005163412979,305.2005576901718,
2.3733000000000004,2dm-1605,2dm-4444,mvc-13239,bottom-up,TiCl4,Cl4 Ti1,AB4,Cl-Ti,2,mvc-13239_sub_round2highcri2-static,1,P1,Cl|Ti,1,P1,1,triclinic,spglib,P 1,2.3733000000000004,-3.3693,-5.7426,False,False,-45.84223968,-4.584223968,-39.55603664,-3.9556036640000003,-4.584223968,-3.9556036640000003,-0.0,-0.0,0.07044526599999967,0.06237383600000079,False,5.958223897025438,7.12066864909153,23.180908913265007,107.53837344707048,105.17448861248673,90.35045577672979,901.2030770203219,
0.6757999999999997,2dm-1606,2dm-3502,mp-23273,bottom-up,SeI,I1 Se1,AB,I-Se,2,mp-23273_sub_round2highcri2-relax,2,P-1,I|Se,2,P-1,-1,triclinic,spglib,-P 1,0.6757999999999997,-2.2309,-2.9067,False,False,-39.7244874,-2.4827804625,-34.83532537,-2.177207835625,-2.4827804625,-2.177207835625,-0.0,-0.0,0.0900332656249998,0.021498863203124774,False,7.739966927366893,9.538945891283456,25.149055142623787,103.7520526692335,104.2815178330395,88.70565018036571,1746.534940107849,
0.17929999999999957,2dm-1607,2dm-5163,mvc-13941,bottom-up,RhF4,F4 Rh1,AB4,F-Rh,2,mvc-13941_sub_round2highcri2-relax,127,P4/mbm,F|Rh,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.17929999999999957,-7.0304,-7.2097,False,False,-41.49834663,-4.149834663,-29.01536929,-2.9015369289999997,-4.149834663,-2.9015369289999997,6.000877,6.000877,,0.21938237412500072,False,5.575476020047499,5.575474239690609,22.430887564592012,89.57404558183303,90.20219653940379,89.43647013889048,697.2273237845512,
0.42669999999999986,2dm-1608,2dm-4128,mp-863878,bottom-up,NbF4,F4 Nb1,AB4,F-Nb,2,mp-863878_sub_round2highcri2-static,14,P2_1/c,F|Nb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.42669999999999986,-3.5609,-3.9876,True,False,-126.46949014,-6.323474507,-104.60731174,-5.230365587,-6.323474507,-5.230365587,3.9995837,3.9995837,0.048905180000000215,0.11233943596666585,False,5.080278,10.243995552480731,24.49054164499873,91.64476554450587,90.0,90.0,1274.0201038170082,
1.5154999999999998,2dm-1609,2dm-3615,mp-1863,bottom-up,AsC,As1 C1,AB,As-C,2,mp-1863_sub_round2highcri2-relax,12,C2/m,As|C,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.5154999999999998,-1.2477,-2.7632,False,False,-76.15700508,-6.34641709,-74.9654234,-6.2471186166666675,-6.34641709,-6.2471186166666675,0.0,0.0,0.0470696791666656,0.5947291787499998,False,3.1235000122174594,8.980110896676592,24.954259128906077,78.1275430937593,82.5498769531427,79.98091569796019,671.3243380341637,
5.5435,2dm-1610,2dm-3709,mp-1880,bottom-up,AsF3,As1 F3,AB3,As-F,2,mp-1880_sub_round2highcri2-static,31,Pmn2_1,As|F,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,5.5435,-1.8796,-7.4231,False,False,-37.58356261,-4.69794532625,-31.16421281,-3.89552660125,-4.69794532625,-3.89552660125,0.0,0.0,0.09321858375000014,0.0265538262499998,False,5.031564,6.9878,23.123083,90.0,90.0,90.0,812.9974916243841,
0.40920000000000023,2dm-6415,2dm-3859,mp-556225,bottom-up,Ag2Te,Ag2 Te1,AB2,Ag-Te,2,mp-556225_sub_round2highcri2-static,51,Pmma,Ag|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.40920000000000023,-2.6622,-3.0714,False,False,-17.42568013,-2.9042800216666667,-7.23821998,-1.2063699966666668,-2.9042800216666667,-1.2063699966666668,0.0,0.0,,0.0948646541666669,False,4.861663,5.888964,23.070339,90.0,90.0,90.0,660.5074596148285,
0.0,2dm-1612,2dm-3377,mp-10264,bottom-up,NiSe,Ni1 Se1,AB,Ni-Se,2,mp-10264_sub_round2highcri2-static,164,P-3m1,Ni|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-19.60526403,-4.9013160075,-12.51088349,-3.1277208725,-4.9013160075,-3.1277208725,1.6e-06,1.6e-06,0.09702526750000029,0.018181254166666605,False,3.718665,3.718664939820876,23.678874,90.0,90.0,120.00000943092357,283.5735645863285,
0.0,2dm-1613,2dm-5281,mp-765921,bottom-up,MnI4,I4 Mn1,AB4,I-Mn,2,mp-765921_sub_round2highcri2-static,14,P2_1/c,I|Mn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-32.44848637,-3.2448486369999996,-24.41573049,-2.441573049,-3.2448486369999996,-2.441573049,6.1177655,6.1177655,,0.07603023899999961,False,6.409471,7.611522758774226,23.07415354150583,93.89828739154858,90.0,90.0,1123.0873329750507,
0.6316999999999999,2dm-1614,2dm-4652,mp-570506,bottom-up,HfI2,Hf1 I2,AB2,Hf-I,2,mp-570506_sub_round2highcri2-static,11,P2_1/m,Hf|I,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.6316999999999999,-0.6897,-1.3214,False,False,-30.34022602,-5.056704336666667,-25.77418923,-4.295698205,-5.056704336666667,-4.295698205,0.0,0.0,0.07698472750000018,0.06080432944444514,False,3.700204,6.781547274327666,24.412603333181533,90.09426535799737,90.0,90.0,612.5872714792057,
0.0,2dm-1615,2dm-3587,mp-1662,bottom-up,AgTe2,Ag1 Te2,AB2,Ag-Te,2,mp-1662_sub_round2highcri2-static,12,C2/m,Ag|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-8.60689342,-2.8689644733333335,-5.5200168,-1.8400055999999998,-2.8689644733333335,-1.8400055999999998,-1e-07,-1e-07,0.24675024000000012,0.2018154295833332,False,3.13538,3.7697016235864083,22.95445677462843,89.2423871285392,90.0,114.57385218203649,246.70936388794811,
0.0,2dm-1616,2dm-4511,mp-29652,bottom-up,TaTe3,Ta1 Te3,AB3,Ta-Te,2,mp-29652_sub_round2highcri2-relax,11,P2_1/m,Ta|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-89.65497184,-5.60343574,-77.47093126,-4.84193320375,-5.60343574,-4.84193320375,1.2e-06,1.2e-06,0.08385228812499967,0.016920991874999736,False,3.72379327,13.452102467198095,27.00956068506653,93.76183634972828,90.0,90.0,1350.070679296171,
5.6388,2dm-1617,2dm-4009,mp-570922,bottom-up,CaCl2,Ca1 Cl2,AB2,Ca-Cl,2,mp-570922_sub_round2highcri2-relax,115,P-4m2,Ca|Cl,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,5.6388,-1.1221,-6.7609,True,False,-12.29408097,-4.09802699,-10.00887516,-3.33629172,-4.09802699,-3.33629172,0.0,0.0,0.15805718999999963,0.1969313933333332,False,4.38394608,4.38394608,22.656191,90.0,90.0,90.0,435.4289549378594,
0.0,2dm-1618,2dm-3743,mp-23313,bottom-up,GaBi,Bi1 Ga1,AB,Bi-Ga,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,Bi|Ga,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-13.44497704,-3.36124426,-4.68715674,-1.171789185,-3.36124426,-1.171789185,1.1e-06,1.1e-06,0.149072345,0.10649492750000045,False,4.34760621,4.34760621,23.942319,90.0,90.0,90.0,452.55004638345684,
0.0,2dm-1619,2dm-3684,mp-28149,bottom-up,As9I2,As9 I2,A2B9,As-I,2,mp-28149_sub_round2highcri2-static,11,P2_1/m,As|I,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-90.0598916,-4.093631436363636,-84.81260174,-3.8551182609090913,-4.093631436363636,-3.8551182609090913,-7.71e-05,-7.71e-05,0.06241861272727256,0.04204398772727291,False,3.700882,11.345201446793487,35.052510339859715,84.55499995480972,90.0,90.0,1465.117628561356,
0.024399999999999977,2dm-1620,2dm-4351,mp-542634,bottom-up,Ta2S3,S3 Ta2,A2B3,S-Ta,2,mp-542634_sub_round2highcri2-static,12,C2/m,S|Ta,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.024399999999999977,-2.6242,-2.6486,True,True,-81.70678972,-8.170678972000001,-74.51571685,-7.451571685,-8.170678972000001,-7.451571685,-0.0,-0.0,0.0781313189999997,0.06277012567187334,False,3.2360550697134314,9.865802929905351,24.97272740015187,88.0992709459616,90.07047698898647,80.53848693550867,785.9894786817108,
0.7203000000000004,2dm-1621,2dm-3506,mp-2793,bottom-up,AgSe,Ag1 Se1,AB,Ag-Se,2,mp-2793_sub_round2highcri2-static,10,P2/m,Ag|Se,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.7203000000000004,-3.6938,-4.4141,False,False,-12.42874587,-3.1071864675,-7.20006957,-1.8000173925,-3.1071864675,-1.8000173925,-0.0,-0.0,0.234918065,0.1054563766015626,False,3.719967,5.581544750050831,22.59032686206583,90.02407748293145,90.0,90.0,469.04658116202205,
0.0,2dm-1622,2dm-5074,mp-998972,bottom-up,TiAg,Ag1 Ti1,AB,Ag-Ti,2,mp-998972_sub_round2highcri2-static,129,P4/nmm,Ag|Ti,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-20.93185949,-5.2329648725,-12.55393445,-3.1384836125,-5.2329648725,-3.1384836125,-0.0,-0.0,0.2177331174999999,0.19689293999999968,False,2.846949,2.846949,24.42588,90.0,90.0,90.0,197.974654519455,
0.0,2dm-1623,2dm-3290,mp-1416,bottom-up,TaF4,F4 Ta1,AB4,F-Ta,2,mp-1416_sub_round2highcri2-static,123,P4/mmm,F|Ta,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-33.8331347,-6.76662694,-28.51778682,-5.703557364,-6.76662694,-5.703557364,0.5246416,0.5246416,0.10328816200000013,0.19290081800000003,False,4.112329,4.112329,23.812503,90.0,90.0,90.0,402.6991866972382,
0.0,2dm-1624,2dm-5339,mp-8094,bottom-up,Sr2Hg,Hg1 Sr2,AB2,Hg-Sr,2,mp-8094_sub_round2highcri2-relax,123,P4/mmm,Hg|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-4.18310423,-1.3943680766666666,0.37237,0.12412333333333332,-1.3943680766666666,0.12412333333333332,-5.9e-06,-5.9e-06,,0.20362204083333335,False,3.92158684,3.92158684,23.983674,90.0,90.0,90.0,368.8411652514398,
1.095,2dm-1625,2dm-3922,mp-27411,bottom-up,GaP5,Ga1 P5,AB5,Ga-P,2,mp-27411_sub_round2highcri2-relax,26,Pmc2_1,Ga|P,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.095,-1.6826,-2.7776,True,False,-118.7496999,-4.9479041624999995,-109.11332919,-4.54638871625,-4.9479041624999995,-4.54638871625,0.0,0.0,0.09582927333333302,0.19876452876984185,False,6.48566164,12.0051125,26.806861,90.0,90.0,90.0,2087.2116213444106,
0.0,2dm-1626,2dm-5379,mp-765939,bottom-up,ReF3,F3 Re1,AB3,F-Re,2,mp-765939_sub_round2highcri2-static,12,C2/m,F|Re,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-48.66510322,-6.0831379025,-39.60921944,-4.95115243,-6.0831379025,-4.95115243,0.3143719,0.3143719,,0.2825173706250004,False,4.640635317638955,4.640635790257838,22.061106250951177,90.15807697148996,90.15807780050999,118.94584989762798,415.7404938940051,
0.0,2dm-1627,2dm-4891,mp-973147,bottom-up,Ca5Sc,Ca5 Sc1,AB5,Ca-Sc,2,mp-973147_sub_round2highcri2-relax,1,P1,Ca|Sc,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-14.10559721,-2.3509328683333335,-3.39552993,-0.565921655,-2.3509328683333335,-0.565921655,1.446868,1.446868,0.28125254999999993,0.3897829083333333,False,3.755661622983913,7.187877541365375,25.352481391233344,80.49609618218666,83.3743973651149,75.10038082094052,650.3951708784277,
0.0,2dm-1628,2dm-4348,mp-568746,bottom-up,Bi2Pt,Bi2 Pt1,AB2,Bi-Pt,2,mp-568746_sub_round2highcri2-relax,11,P2_1/m,Bi|Pt,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-28.2506765,-4.7084460833333335,-17.5822865,-2.9303810833333332,-4.7084460833333335,-2.9303810833333332,7.9e-06,7.9e-06,0.21518131000000018,0.14511410833333294,False,3.9618066751639733,6.008167735654625,24.541892789299204,105.82194504679629,89.95117194415126,89.89231970145859,562.0417131033468,
0.6511,2dm-6416,2dm-4991,mp-7991,bottom-up,BAs,As1 B1,AB,As-B,2,mp-7991_sub_round2highcri2-static,187,P-6m2,As|B,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.6511,-2.7817,-3.4328,True,False,-10.60089958,-5.30044979,-10.19498168,-5.09749084,-5.30044979,-5.09749084,0.0,0.0,,0.46715905500000066,False,3.385975,3.38597666458409,20.0,90.0,90.0,119.99999350726063,198.576734069,
1.6296,2dm-1630,2dm-4063,mp-9889,bottom-up,GaSe,Ga1 Se1,AB,Ga-Se,2,mp-9889_sub_round2highcri2-static,164,P-3m1,Ga|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.6296,-1.7378,-3.3674,False,False,-15.3807461,-3.845186525,-9.89465524,-2.47366381,-3.845186525,-2.47366381,0.0,0.0,0.05978277249999975,0.006777280000000108,False,3.824934,3.824933489782012,24.623155,90.0,90.0,119.9999871157004,311.97674352924815,
0.9020999999999999,2dm-1631,2dm-3796,mp-866066,bottom-up,B2Te3,B2 Te3,A2B3,B-Te,2,mp-866066_sub_round2highcri2-static,189,P-62m,B|Te,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,0.9020999999999999,-2.9195,-3.8216,True,False,-20.65934134,-4.131868268,-18.9413307,-3.78826614,-4.131868268,-3.78826614,0.0,0.0,0.1439833789999998,0.4249914473333334,False,6.454601,6.4546017373190425,20.011829,90.0,90.0,120.00000134623583,722.0316921224373,
3.8467000000000002,2dm-1632,2dm-3681,mp-25469,bottom-up,InCl3,Cl3 In1,AB3,Cl-In,2,mp-25469_sub_round2highcri2-relax,12,C2/m,Cl|In,12,C2/m,2/m,monoclinic,spglib,-C 2y,3.8467000000000002,-2.1253,-5.972,False,False,-25.347769,-3.168471125,-18.68272059,-2.33534007375,-3.168471125,-2.33534007375,0.0,0.0,0.06865238625000014,0,False,6.4460876879328675,6.4460870864276725,22.723867144070066,94.79620864339034,94.79620836589811,119.9675625052352,806.4815794219522,
0.1257999999999999,2dm-1633,2dm-5867,mp-28572,bottom-up,ScBr2,Br2 Sc1,AB2,Br-Sc,2,mp-28572_sub_round2highcri2-relax,187,P-6m2,Br|Sc,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.1257999999999999,-1.719,-1.8448,False,False,-14.27702732,-4.759009106666666,-11.66481593,-3.8882719766666667,-4.759009106666666,-3.8882719766666667,1.0029282,1.0029282,0.07377909000000038,0,False,3.6762541900000003,3.676254435059974,23.825805,90.0,90.0,120.0000036325483,278.8619710837971,
0.0,2dm-1634,2dm-4626,mp-850083,bottom-up,Ru4S5,Ru4 S5,A4B5,Ru-S,2,mp-850083_sub_round2highcri2-relax,85,P4/n,Ru|S,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,0.0,,,False,True,-121.2530775,-6.736282083333333,-101.52720895,-5.640400497222222,-6.736282083333333,-5.640400497222222,-7e-07,-7e-07,0.00368086666666656,0.1379983863888885,False,8.358184651727326,8.343321355037657,22.53527336152665,91.25443685738422,90.69258828970436,90.0523197503338,1571.0052425753818,
0.0,2dm-1635,2dm-5339,mp-8094,bottom-up,Mg2Hg,Hg1 Mg2,AB2,Hg-Mg,2,mp-8094_sub_round2highcri2-relax,123,P4/mmm,Hg|Mg,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-2.95699584,-0.98566528,2.47973528,0.8265784266666666,-0.98566528,0.8265784266666666,-3.1e-06,-3.1e-06,0.3249089466666666,0.3861504958333334,False,3.29676744,3.29676744,23.983674,90.0,90.0,90.0,260.6707712855742,
4.1775,2dm-1636,2dm-3521,mp-2632,bottom-up,InF3,F3 In1,AB3,F-In,2,mp-2632_sub_round2highcri2-static,26,Pmc2_1,F|In,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,4.1775,-3.8712,-8.0487,False,False,-35.76486852,-4.470608565,-25.62997881,-3.20374735125,-4.470608565,-3.20374735125,-0.0,-0.0,0.17590071937499996,0.13792866375000035,False,4.642418,5.575346,22.61305,90.0,90.0,90.0,585.2955320422703,
0.0,2dm-1637,2dm-3922,mp-27411,bottom-up,BP5,B1 P5,AB5,B-P,2,mp-27411_sub_round2highcri2-relax,26,Pmc2_1,B|P,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,False,-122.89272456,-5.12053019,-122.75278949,-5.1146995620833335,-5.12053019,-5.1146995620833335,2e-07,2e-07,,0.6342031629365081,False,6.35136515,11.46455858,26.806861,90.0,90.0,90.0,1951.9576095305774,
0.0,2dm-1638,2dm-3053,mp-11693,bottom-up,PtS,Pt1 S1,AB,Pt-S,2,mp-11693_sub_round2highcri2-relax,156,P3m1,Pt|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,,,-7.82609152,-3.91304576,,-3.91304576,0.0955384,0.0955384,0.6547209624999999,,False,3.6721919,3.672191490394721,21.231711,90.0,90.0,120.00000368979502,247.95124757986426,
1.3756,2dm-1639,2dm-4063,mp-9889,bottom-up,GaTe,Ga1 Te1,AB,Ga-Te,2,mp-9889_sub_round2highcri2-static,164,P-3m1,Ga|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.3756,-1.1433,-2.5189,False,False,-13.77051255,-3.4426281375,-7.89970209,-1.9749255225,-3.4426281375,-1.9749255225,0.0,0.0,0.06668267750000023,0.011939710000000048,False,4.15172,4.151720009179931,24.623155,90.0,90.0,119.99999992685692,367.56186313068997,
1.3467,2dm-1640,2dm-3464,mp-22883,bottom-up,CI2,C1 I2,AB2,C-I,2,mp-22883_sub_round2highcri2-static,164,P-3m1,C|I,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.3467,-1.5773,-2.924,False,False,-7.72126961,-2.5737565366666666,-7.22836757,-2.4094558566666664,-2.5737565366666666,-2.4094558566666664,-0.0,-0.0,0.08331485666666705,1.513690284166667,False,3.778738,3.7787379114527115,23.73272,90.0,90.0,120.0000007751585,293.4753948389102,
0.0,2dm-1641,2dm-3516,mp-27513,bottom-up,Y7Cl10,Cl10 Y7,A7B10,Cl-Y,2,mp-27513_sub_round2highcri2-relax,2,P-1,Cl|Y,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-93.75886215,-5.515227185294117,-79.21660071,-4.659800041764705,-5.515227185294117,-4.659800041764705,0.4418503,0.4418503,0.08267992470588315,0.04744564504902016,False,3.819452016804732,16.855855202974915,26.852335409656714,74.54265918712815,83.59057063600436,83.46580955684671,1649.4249210696053,
1.8858,2dm-1642,2dm-5155,mp-542812,bottom-up,AlTe,Al1 Te1,AB,Al-Te,2,mp-542812_sub_round2highcri2-static,2,P-1,Al|Te,2,P-1,-1,triclinic,spglib,-P 1,1.8858,-0.5121,-2.3979,False,False,-45.89307681,-3.8244230674999997,-40.48369972,-3.373641643333333,-3.8244230674999997,-3.373641643333333,-0.0,-0.0,0.07303206416666708,0,False,4.116802919295141,12.107084192464056,25.592963420708926,79.4157608001906,82.77519560053008,80.17770408569153,1229.6472832788843,
0.0,2dm-1643,2dm-5074,mp-998972,bottom-up,HfAu,Au1 Hf1,AB,Au-Hf,2,mp-998972_sub_round2highcri2-static,129,P4/nmm,Au|Hf,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-27.21476252,-6.80369063,-20.46001749,-5.1150043725,-6.80369063,-5.1150043725,-0.0,-0.0,0.4173282450000002,0.35458281249999946,False,3.20471,3.20471,24.42588,90.0,90.0,90.0,250.8578467928845,
0.38969999999999994,2dm-1644,2dm-4128,mp-863878,bottom-up,TaF4,F4 Ta1,AB4,F-Ta,2,mp-863878_sub_round2highcri2-relax,14,P2_1/c,F|Ta,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.38969999999999994,-2.7158,-3.1055,True,False,-134.55359694,-6.727679847,-113.62716165,-5.6813580825,-6.727679847,-5.6813580825,3.999669,3.999669,0.1404716119999998,0.23184791100000002,False,4.98621069,10.43531408627547,24.496283149515023,90.24460630110407,90.0,90.0,1274.5955158240645,
0.5042,2dm-1645,2dm-4342,mp-554340,bottom-up,CrCl2,Cl2 Cr1,AB2,Cl-Cr,2,mp-554340_sub_round2highcri2-relax,14,P2_1/c,Cl|Cr,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.5042,-2.4803,-2.9845,False,False,-32.15531455,-5.359219091666667,-25.97355243,-4.328925405000001,-5.359219091666667,-4.328925405000001,8.0020471,8.0020471,0.08922622833333271,0.07762239981481489,False,3.81165655,6.2558287853052175,21.575579918336643,104.12685284750906,90.0,90.0,498.91245394966126,
0.6023000000000001,2dm-1646,2dm-3623,mp-27215,bottom-up,CrCl2,Cl2 Cr1,AB2,Cl-Cr,2,mp-27215_sub_round2highcri2-static,12,C2/m,Cl|Cr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.6023000000000001,-2.6935,-3.2958,False,False,-16.09539329,-5.3651310966666665,-13.00213062,-4.334043540000001,-5.3651310966666665,-4.334043540000001,4.0003285,4.0003285,0.06893911999999958,0.071710394814815,False,3.445452,3.849114209873877,23.244640631697557,93.22494258488591,90.0,116.58751724924143,275.12406551143283,
1.9863,2dm-1647,2dm-3290,mp-1416,bottom-up,VF4,F4 V1,AB4,F-V,2,mp-1416_sub_round2highcri2-static,123,P4/mmm,F|V,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,1.9863,-5.6157,-7.602,False,False,-28.12446576,-5.624893152,-22.12235674,-4.424471348,-5.624893152,-4.424471348,1.0023408,1.0023408,0.06236517600000013,0.013075499000000157,True,3.89603,3.89603,23.812503,90.0,90.0,90.0,361.4511679685806,
0.0,2dm-1648,2dm-3587,mp-1662,bottom-up,AuSe2,Au1 Se2,AB2,Au-Se,2,mp-1662_sub_round2highcri2-static,164,P-3m1,Au|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.65476136,-3.2182537866666667,-7.30688363,-2.4356278766666666,-3.2182537866666667,-2.4356278766666666,1e-07,1e-07,0.2891454200000001,0.2666534621354164,False,3.772028,3.771626961203348,23.0098718951158,90.95686470951067,90.0,120.00351744535213,283.43423978100634,
0.0,2dm-1649,2dm-4728,mp-570122,bottom-up,Te4W3,Te4 W3,A3B4,Te-W,2,mp-570122_sub_round2highcri2-relax,164,P-3m1,Te|W,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-47.85749831,-6.836785472857143,-40.73941542,-5.819916488571429,-6.836785472857143,-5.819916488571429,7e-06,7e-06,0.06237365571428555,0.6035807964285729,False,4.37310486,4.371032854618212,29.268619390219936,90.23508418221645,90.0,120.01568206083621,484.43253708930496,
5.930000000000001,2dm-1650,2dm-3709,mp-1880,bottom-up,PF3,F3 P1,AB3,F-P,2,mp-1880_sub_round2highcri2-relax,31,Pmn2_1,F|P,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,5.930000000000001,-1.1529,-7.0829,True,False,-40.83150226,-5.1039377825,-34.88114414,-4.3601430175,-5.1039377825,-4.3601430175,0.0,0.0,0.05276988624999923,0,False,4.94899157,7.55385422,23.123083,90.0,90.0,90.0,864.4324297371583,
0.0,2dm-1651,2dm-3413,mp-2430,bottom-up,ZrSi2,Si2 Zr1,AB2,Si-Zr,2,mp-2430_sub_round2highcri2-static,129,P4/nmm,Si|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-39.85756144,-6.642926906666666,-35.3767424,-5.896123733333333,-6.642926906666666,-5.896123733333333,0.001507,0.001507,0.5036893816666668,0.4760886450000008,False,3.710187,3.704589,25.781726,90.0,90.0,90.0,354.362552086305,
1.4754,2dm-1652,2dm-3405,mp-23227,bottom-up,CuI,Cu1 I1,AB,Cu-I,2,mp-23227_sub_round2highcri2-relax,187,P-6m2,Cu|I,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.4754,-1.892,-3.3674,True,False,-5.75703524,-2.87851762,-1.83426202,-0.91713101,-2.87851762,-0.91713101,0.0,0.0,0.1629888425,0.08685315749999978,False,4.3724966,4.372496591127676,20.0,90.0,90.0,120.00000893349375,331.1460265531403,
0.11459999999999981,2dm-1653,2dm-4128,mp-863878,bottom-up,VCl4,Cl4 V1,AB4,Cl-V,2,mp-863878_sub_round2highcri2-relax,14,P2_1/c,Cl|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.11459999999999981,-3.8862,-4.0008,False,False,-87.13294859,-4.3566474295,-73.04395296,-3.652197648,-4.3566474295,-3.652197648,4.0083606,4.0083606,,0.0773186680000002,False,6.07840273,11.157822824120572,24.485321353322643,91.09811982491775,90.0,90.0,1660.3321261130193,
0.4742000000000002,2dm-1654,2dm-3615,mp-1863,bottom-up,AsPb,As1 Pb1,AB,As-Pb,2,mp-1863_sub_round2highcri2-relax,2,P-1,As|Pb,2,P-1,-1,triclinic,spglib,-P 1,0.4742000000000002,-1.8893,-2.3635,True,False,-47.43963612,-3.9533030100000004,-32.80244954,-2.7335374616666663,-3.9533030100000004,-2.7335374616666663,0.0,0.0,0.28616425500000053,0.2332623874999995,False,4.205433075253462,12.667930872649366,24.9495125937333,81.0788642065738,83.26637212240783,80.49476655564894,1289.3150803428086,
1.6879,2dm-1655,2dm-4063,mp-9889,bottom-up,InS,In1 S1,AB,In-S,2,mp-9889_sub_round2highcri2-static,164,P-3m1,In|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.6879,-1.3704,-3.0583,False,False,-15.80037475,-3.9500936875,-11.08986184,-2.77246546,-3.9500936875,-2.77246546,0.0,0.0,0.06481436750000036,0,False,3.907998,3.9079970272031934,24.623155,90.0,90.0,119.9999913051094,325.67387840785676,
0.0,2dm-1656,2dm-3413,mp-2430,bottom-up,ZrPb2,Pb2 Zr1,AB2,Pb-Zr,2,mp-2430_sub_round2highcri2-static,59,Pmmn,Pb|Zr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-30.52802393,-5.088003988333333,-18.58679207,-3.0977986783333336,-5.088003988333333,-3.0977986783333336,0.0,0.0,0.3318073533333332,0.3144765436666672,False,4.132868,4.369633,25.781726,90.0,90.0,90.0,465.5951907610083,
1.6557,2dm-1657,2dm-3464,mp-22883,bottom-up,SiI2,I2 Si1,AB2,I-Si,2,mp-22883_sub_round2highcri2-relax,164,P-3m1,I|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.6557,-1.2235,-2.8792,False,False,-8.65534818,-2.88511606,-7.85123831,-2.6170794366666668,-2.88511606,-2.6170794366666668,0.0,0.0,0.087039593333333,0.26833323611111126,False,4.19334162,4.193342018660432,23.73272,90.0,90.0,119.99999685511445,361.4087736714603,
0.0,2dm-1658,2dm-5120,mp-30428,bottom-up,CaCu,Ca1 Cu1,AB,Ca-Cu,2,mp-30428_sub_round2highcri2-relax,191,P6/mmm,Ca|Cu,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-12.05723066,-3.014307665,-2.05574734,-0.513936835,-3.014307665,-0.513936835,-6.5e-06,-6.5e-06,,0.18465931174999994,False,4.14827405,4.148273888682844,24.159589,90.0,90.0,120.00000136614074,360.04354583638144,
0.4971000000000001,2dm-1659,2dm-5516,mp-567510,bottom-up,BaC2,Ba1 C2,AB2,Ba-C,2,mp-567510_sub_round2highcri2-relax,164,P-3m1,Ba|C,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.4971000000000001,-3.8097,-4.3068,False,False,-10.93290486,-3.6443016200000002,-9.90375419,-3.301251396666667,-3.6443016200000002,-3.301251396666667,5.9988805,5.9988805,1.7626546299999997,3.146710921666666,False,4.56194124,4.56194113225615,24.445951,90.0,90.0,120.00000078127661,440.5923264792196,
0.0,2dm-1660,2dm-5531,mp-570197,bottom-up,Bi2Pt,Bi2 Pt1,AB2,Bi-Pt,2,mp-570197_sub_round2highcri2-relax,123,P4/mmm,Bi|Pt,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.96279682,-4.654265606666667,-8.62891948,-2.8763064933333333,-4.654265606666667,-2.8763064933333333,1.1e-06,1.1e-06,,0.19929458499999964,False,3.36816736,3.36816736,23.530469,90.0,90.0,90.0,266.9426142123195,
0.0,2dm-1661,2dm-5694,mp-1967,bottom-up,NbTe2,Nb1 Te2,AB2,Nb-Te,2,mp-1967_sub_round2highcri2-relax,12,C2/m,Nb|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-159.30143871,-5.900053285555556,-133.44097386,-4.942258291111112,-5.900053285555556,-4.942258291111112,-5e-07,-5e-07,,0.021132115555555053,False,10.88683849,11.195927164572174,24.476925586729156,110.86655930873057,90.0,119.0908827664855,2380.6729738838553,
0.05510000000000037,2dm-1662,2dm-4073,mp-974434,bottom-up,RuCl4,Cl4 Ru1,AB4,Cl-Ru,2,mp-974434_sub_round2highcri2-static,14,P2_1/c,Cl|Ru,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.05510000000000037,-4.478,-4.5331,False,False,-37.46726359,-3.746726359,-30.56860226,-3.056860226,-3.746726359,-3.056860226,3.9989475,3.9989475,0.08012613200000018,0,False,5.853872112702155,6.251573171455406,23.36855758055317,94.53014934780974,90.01116463057447,90.00062901514558,852.5219082766222,
0.0,2dm-1663,2dm-5639,mp-583234,bottom-up,Bi4Br,Bi4 Br1,AB4,Bi-Br,2,mp-583234_sub_round2highcri2-relax,10,P2/m,Bi|Br,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-71.3764973,-3.568824865,-41.38678475,-2.0693392375,-3.568824865,-2.0693392375,-4.3e-06,-4.3e-06,0.10541065000000005,0.0822473036666671,False,4.41958353,13.16756433032785,33.723342229775,90.25199981462697,90.0,90.0,1962.515992557791,
0.6849000000000001,2dm-1664,2dm-4253,mp-484,bottom-up,Sb2Te3,Sb2 Te3,A2B3,Sb-Te,2,mp-484_sub_round2highcri2-relax,11,P2_1/m,Sb|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.6849000000000001,-1.3435,-2.0284,False,False,-36.27531241,-3.627531241,-31.18739018,-3.1187390180000003,-3.627531241,-3.1187390180000003,-0.0,-0.0,0.13217227999999936,1.0537079670000002,False,4.29451287,10.741491107042652,26.225039472957945,95.62702388306637,90.0,90.0,1203.9177661025458,
0.9912999999999998,2dm-1665,2dm-3697,mp-23174,bottom-up,ReI3,I3 Re1,AB3,I-Re,2,mp-23174_sub_round2highcri2-relax,164,P-3m1,I|Re,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9912999999999998,-2.2642,-3.2555,False,False,-103.4595351,-4.3108139625,-84.80884745,-3.5337019770833336,-4.3108139625,-3.5337019770833336,0.0,0.0,0.07546833041666634,0.006293685833332674,False,11.31446958,11.31446876019763,26.856058,90.0,90.0,120.0000023968288,2977.4279038649806,
0.7620000000000001,2dm-1666,2dm-3805,mp-28214,bottom-up,TiI3,I3 Ti1,AB3,I-Ti,2,mp-28214_sub_round2highcri2-relax,2,P-1,I|Ti,2,P-1,-1,triclinic,spglib,-P 1,0.7620000000000001,-0.6685,-1.4305,False,False,-30.55724338,-3.8196554225,-24.3165186,-3.039564825,-3.8196554225,-3.039564825,0.0,0.0,0.19258412000000025,0.09508246750000016,False,7.120447554830438,10.058974014552648,23.53967955496585,35.84953602513421,47.32678492654216,44.81177953690445,673.9981048853138,
0.0,2dm-1667,2dm-4839,mvc-14047,bottom-up,MnSe2,Mn1 Se2,AB2,Mn-Se,2,mvc-14047_sub_round2highcri2-static,164,P-3m1,Mn|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.54182809,-5.84727603,-14.35779718,-4.785932393333334,-5.84727603,-4.785932393333334,2.8420534,2.8420534,0.06088351000000003,0,False,3.471662,3.4716624456973055,22.641327,90.0,90.0,119.99999575317356,236.3237963968222,
0.0,2dm-1668,2dm-4073,mp-974434,bottom-up,RuI4,I4 Ru1,AB4,I-Ru,2,mp-974434_sub_round2highcri2-relax,14,P2_1/c,I|Ru,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-30.7126814,-3.07126814,-23.54141884,-2.3541418839999997,-3.07126814,-2.3541418839999997,1.6024797,1.6024797,,0,False,6.688845119117473,6.846292641325432,23.360257920530167,99.02638342601294,90.03648426644394,90.01090374654842,1056.5068841252735,
0.0,2dm-1669,2dm-5426,mp-850937,bottom-up,VI4,I4 V1,AB4,I-V,2,mp-850937_sub_round2highcri2-relax,14,P2_1/c,I|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-66.80274662,-3.3401373309999998,-52.60105244,-2.630052622,-3.3401373309999998,-2.630052622,4.0011821,4.0011821,,0,False,6.80229401,9.942857382852786,25.818481425378664,105.72451761413068,90.0,90.0,1680.8628245320615,
0.0,2dm-1670,2dm-5339,mp-8094,bottom-up,Ba2Zn,Ba2 Zn1,AB2,Ba-Zn,2,mp-8094_sub_round2highcri2-relax,123,P4/mmm,Ba|Zn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-4.96512319,-1.6550410633333332,-0.00418105,-0.0013936833333333335,-1.6550410633333332,-0.0013936833333333335,-0.0001826,-0.0001826,0.23943012666666666,0.18816924000000013,False,4.0659796,4.0659796,23.983674,90.0,90.0,90.0,396.50265804709096,
1.8297999999999999,2dm-1671,2dm-3582,mp-27979,bottom-up,YI3,I3 Y1,AB3,I-Y,2,mp-27979_sub_round2highcri2-static,59,Pmmn,I|Y,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.8297999999999999,-1.3802,-3.21,False,False,-32.99491137,-4.12436392125,-27.82813383,-3.47851672875,-4.12436392125,-3.47851672875,0.0,0.0,0.09360319750000023,0.07202944750000029,False,4.157043,9.9305,24.85506,90.0,90.0,90.0,1026.054544929263,
0.0,2dm-1672,2dm-5064,mp-570356,bottom-up,Sr5Ir,Ir1 Sr5,AB5,Ir-Sr,2,mp-570356_sub_round2highcri2-static,26,Pmc2_1,Ir|Sr,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-33.48550838,-2.7904590316666664,-16.01449735,-1.3345414458333333,-2.7904590316666664,-1.3345414458333333,-5.99e-05,-5.99e-05,0.26336465416666677,0.15683680041666692,False,7.326389,8.039939,25.78836,90.0,90.0,90.0,1519.030353468623,
0.0,2dm-1673,2dm-5552,mp-972889,bottom-up,ScGe3,Ge3 Sc1,AB3,Ge-Sc,2,mp-972889_sub_round2highcri2-relax,191,P6/mmm,Ge|Sc,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-19.07402354,-4.768505885,-9.30283762,-2.325709405,-4.768505885,-2.325709405,3.7e-06,3.7e-06,0.6839327337499999,0.710813173750001,False,5.484648670000001,5.484648931262823,20.0,90.0,90.0,120.00000199138337,521.024644274648,
1.8321999999999998,2dm-1674,2dm-5155,mp-542812,bottom-up,BTe,B1 Te1,AB,B-Te,2,mp-542812_sub_round2highcri2-relax,12,C2/m,B|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.8321999999999998,-0.4948,-2.327,False,False,-57.15493885,-4.762911570833333,-54.44231011,-4.536859175833333,-4.762911570833333,-4.536859175833333,-0.0,-0.0,0.05843827833333304,0.14755929083333363,False,3.587974260733024,10.24093553144049,25.588658175722994,76.0010241336242,81.72310275750763,79.90623741728368,893.0991578971235,
0.0,2dm-1675,2dm-4993,mp-765332,bottom-up,Mn3Cl8,Cl8 Mn3,A3B8,Cl-Mn,2,mp-765332_sub_round2highcri2-relax,12,C2/m,Cl|Mn,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-52.96127291,-4.814661173636363,-42.34409631,-3.8494633009090906,-4.814661173636363,-3.8494633009090906,12.9984837,12.9984837,0.06869801590909086,0,False,7.119541146409363,7.141930998400683,22.17551984947334,90.70766069531263,91.27203353276161,59.72612202612818,973.5527366033142,
1.3835000000000002,2dm-1676,2dm-3571,mp-19932,bottom-up,In4S3,In4 S3,A3B4,In-S,2,mp-19932_sub_round2highcri2-relax,31,Pmn2_1,In|S,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.3835000000000002,-1.2624,-2.6459,False,False,-51.87249695,-3.7051783535714287,-33.09560829,-2.363972020714286,-3.7051783535714287,-2.363972020714286,-0.0,-0.0,,0.057437883928570965,False,3.87554207,11.91206177,30.194773,90.0,90.0,90.0,1393.9627271124618,
0.0018000000000000238,2dm-1677,2dm-4306,mp-582549,bottom-up,B2Te5,B2 Te5,A2B5,B-Te,2,mp-582549_sub_round2highcri2-static,2,P-1,B|Te,2,P-1,-1,triclinic,spglib,-P 1,0.0018000000000000238,-1.6251,-1.6269,False,False,-27.2959373,-3.8994196142857143,-24.90920226,-3.558457465714286,-3.8994196142857143,-3.558457465714286,-0.0,-0.0,0.08860933857142816,0.2533130766666667,False,3.8179022121352193,7.833789389406572,24.185026087679457,97.13072127918126,88.41372525387467,75.9001505342642,694.8608099449707,
0.0,2dm-1678,2dm-4097,mp-667,bottom-up,Al2S,Al2 S1,AB2,Al-S,2,mp-667_sub_round2highcri2-relax,143,P3,Al|S,143,P3,3,trigonal,spglib,P 3,0.0,,,False,True,-103.78055589,-3.8437242922222223,-95.85792859,-3.5502936514814816,-3.8437242922222223,-3.5502936514814816,0.0,0.0,,0.6198343051851856,False,9.818384870000003,9.81838470268739,23.56451,90.0,90.0,120.00000054452548,1967.2934197963748,
1.2168999999999999,2dm-1679,2dm-3775,mp-557835,bottom-up,TlI,I1 Tl1,AB,I-Tl,2,mp-557835_sub_round2highcri2-static,99,P4mm,I|Tl,99,P4mm,4mm,tetragonal,spglib,P 4 -2,1.2168999999999999,-3.0232,-4.2401,True,False,,,-1.34352771,-0.671763855,,-0.671763855,0.0,0.0,0.8076264625,,False,4.668116,4.668116,22.485034,90.0,90.0,90.0,489.97827856235585,
0.2633000000000001,2dm-1680,2dm-4014,mp-765923,bottom-up,Re2F7,F7 Re2,A2B7,F-Re,2,mp-765923_sub_round2highcri2-relax,13,P2/c,F|Re,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.2633000000000001,-4.2961,-4.5594,True,False,-105.97606306,-5.887559058888889,-85.23632351,-4.735351306111111,-5.887559058888889,-4.735351306111111,10.0052531,10.0052531,0.1494114361111114,0.2529823689814803,False,5.173648021365769,10.517519321571731,23.69029,90.0,90.0,106.07732187437448,1238.6645973712073,
5.362900000000001,2dm-1681,2dm-4009,mp-570922,bottom-up,BeCl2,Be1 Cl2,AB2,Be-Cl,2,mp-570922_sub_round2highcri2-relax,115,P-4m2,Be|Cl,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,5.362900000000001,-0.2345,-5.5974,False,False,-11.54842345,-3.849474483333333,-10.37844964,-3.4594832133333333,-3.849474483333333,-3.4594832133333333,0.0,0.0,0.06633335333333346,0.05644404666666647,False,3.3208473,3.3208473,22.656191,90.0,90.0,90.0,249.85308130548302,
0.0,2dm-1682,2dm-3377,mp-10264,bottom-up,NiS,Ni1 S1,AB,Ni-S,2,mp-10264_sub_round2highcri2-static,164,P-3m1,Ni|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-21.17686828,-5.29421707,-14.53918674,-3.634796685,-5.29421707,-3.634796685,3.6e-06,3.6e-06,0.08625690999999991,0.033054517291667196,False,3.596183,3.59618289319064,23.678874,90.0,90.0,119.9999917839253,265.20106800130867,
0.0,2dm-6417,2dm-4991,mp-7991,bottom-up,BiB,B1 Bi1,AB,B-Bi,2,mp-7991_sub_round2highcri2-relax,187,P-6m2,B|Bi,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,False,-7.97233284,-3.98616642,-5.98445937,-2.992229685,-3.98616642,-2.992229685,-3.2e-06,-3.2e-06,,1.3022193441666667,False,3.91337254,3.9133737748549198,20.0,90.0,90.0,119.99998956177659,265.25476642774214,
1.5374999999999999,2dm-1684,2dm-3474,mp-2798,bottom-up,SnP,P1 Sn1,AB,P-Sn,2,mp-2798_sub_round2highcri2-static,12,C2/m,P|Sn,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.5374999999999999,-1.1815,-2.719,False,False,-55.71008832,-4.64250736,-41.91107311,-3.492589425833333,-4.64250736,-3.492589425833333,-0.0,-0.0,,0.09563865273809569,False,3.930763,11.899379260011884,24.728488063467612,90.97381951320025,90.0,99.50691754616233,1140.5863082310216,
0.0,2dm-1685,2dm-5639,mp-583234,bottom-up,Sb4I,I1 Sb4,AB4,I-Sb,2,mp-583234_sub_round2highcri2-static,10,P2/m,I|Sb,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-72.86287079,-3.6431435395,-62.75874396,-3.137937198,-3.6431435395,-3.137937198,-2.8e-06,-2.8e-06,0.09359741750000028,0.05951211016666713,False,4.246833,12.777964924166328,33.73924136082579,92.83379439052332,90.0,90.0,1828.6508260870366,
0.0,2dm-1686,2dm-5120,mp-30428,bottom-up,BaAu,Au1 Ba1,AB,Au-Ba,2,mp-30428_sub_round2highcri2-static,191,P6/mmm,Au|Ba,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-12.35511122,-3.088777805,-6.3686867,-1.592171675,-3.088777805,-1.592171675,-6.24e-05,-6.24e-05,0.17011341750000009,0.23004505500000016,False,4.893662,4.893661472127593,24.159589,90.0,90.0,120.00000356826459,501.0580578145943,
2.8418000000000005,2dm-1687,2dm-4627,mp-720,bottom-up,GaF,F1 Ga1,AB,F-Ga,2,mp-720_sub_round2highcri2-relax,57,Pbcm,F|Ga,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,2.8418000000000005,-1.2933,-4.1351,False,False,-32.20506462,-4.0256330775,-19.36542149,-2.42067768625,-4.0256330775,-2.42067768625,-0.0,-0.0,0.06437276125000002,0.16815251749999938,False,4.7681568,5.27237668,23.094001,90.0,90.0,90.0,580.5720704338743,
0.0,2dm-1688,2dm-4022,mp-604908,bottom-up,RhSe,Rh1 Se1,AB,Rh-Se,2,mp-604908_sub_round2highcri2-static,129,P4/nmm,Rh|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-22.6825998,-5.67064995,-17.12476573,-4.2811914325,-5.67064995,-4.2811914325,-4.3e-06,-4.3e-06,0.1292319475000001,0.09485898583333441,False,3.92225,3.92225,22.797818,90.0,90.0,90.0,350.72265943867365,
0.0,2dm-1689,2dm-4856,mp-945077,bottom-up,YSe3,Se3 Y1,AB3,Se-Y,2,mp-945077_sub_round2highcri2-relax,129,P4/nmm,Se|Y,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-43.40505035,-5.42563129375,-39.13761918,-4.8922023975,-5.42563129375,-4.8922023975,-2e-06,-2e-06,0.04714201125000006,0,False,3.93759677,3.93768772,29.216602,90.0,90.0,90.0,453.0041867172695,
0.0,2dm-1690,2dm-4348,mp-568746,bottom-up,Sb2Pd,Pd1 Sb2,AB2,Pd-Sb,2,mp-568746_sub_round2highcri2-static,12,C2/m,Pd|Sb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,False,-27.93317765,-4.6555296083333335,-21.24061461,-3.540102435,-4.6555296083333335,-3.540102435,0.0,0.0,0.18564979000000026,0.16674771916666664,False,4.486059214585893,4.442401285648675,25.13668617820211,86.2695221954959,89.60575090419067,90.00257285504038,499.8725581401195,
0.0,2dm-1691,2dm-3665,mp-1892,bottom-up,Be2N,Be2 N1,AB2,Be-N,2,mp-1892_sub_round2highcri2-static,164,P-3m1,Be|N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.32015127,-5.440050423333333,-15.08169783,-5.0272326099999995,-5.440050423333333,-5.0272326099999995,-1.39e-05,-1.39e-05,0.25004588666666727,0.726921158541666,False,2.643129,2.643129371694469,23.013137,90.0,90.0,120.00000786347454,139.23332697313185,
0.34210000000000007,2dm-1692,,mvc-15779,bottom-up,TaI5,I5 Ta1,AB5,I-Ta,2,mvc-15779_sub_round2highcri2-static,1,P1,I|Ta,1,P1,1,triclinic,spglib,P 1,0.34210000000000007,-1.3507,-1.6928,False,False,,,-34.10408501,-2.8420070841666667,,-2.8420070841666667,0.0,0.0,,,False,7.555623572991443,7.779259539380403,22.367989759238736,110.05904162654335,81.5397864100599,124.21176335529222,1019.5106302066782,
0.08550000000000058,2dm-1693,2dm-5379,mp-765939,bottom-up,TcF3,F3 Tc1,AB3,F-Tc,2,mp-765939_sub_round2highcri2-relax,12,C2/m,F|Tc,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.08550000000000058,-4.4292,-4.5147,False,False,-46.25443923,-5.78180490375,-37.07565324,-4.634456655,-5.78180490375,-4.634456655,-2e-07,-2e-07,0.023873153749999432,0,False,4.951416989941019,4.951416981564754,22.079819068337333,89.25223066019743,89.25223066495121,126.05349344056211,437.45907439022926,
3.4659,2dm-1694,2dm-3464,mp-22883,bottom-up,PbF2,F2 Pb1,AB2,F-Pb,2,mp-22883_sub_round2highcri2-static,164,P-3m1,F|Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.4659,-2.155,-5.6209,False,False,-14.23628713,-4.745429043333333,-10.26664024,-3.422213413333333,-4.745429043333333,-3.422213413333333,0.0,0.0,0.24343727666666704,0.1407920099999993,False,3.945952,3.945952282225547,23.73272,90.0,90.0,119.99999763404493,320.0234365965516,
0.0,2dm-1695,2dm-5339,mp-8094,bottom-up,Ca2Hg,Ca2 Hg1,AB2,Ca-Hg,2,mp-8094_sub_round2highcri2-relax,123,P4/mmm,Ca|Hg,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-4.7223285,-1.5741094999999998,0.27755336,0.09251778666666667,-1.5741094999999998,0.09251778666666667,0.0,0.0,,0.26423196333333343,False,3.70069353,3.70069353,23.983674,90.0,90.0,90.0,328.4595957367364,
0.0,2dm-1696,2dm-5379,mp-765939,bottom-up,MnI3,I3 Mn1,AB3,I-Mn,2,mp-765939_sub_round2highcri2-static,12,C2/m,I|Mn,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-30.07354657,-3.75919332125,-22.54788688,-2.81848586,-3.75919332125,-2.81848586,7.9988181,7.9988181,,0.012140463750000219,False,6.888167069318368,6.88816692018537,21.866185057251617,92.8547929322425,92.85479292355494,120.03138901884091,893.7296069269362,
0.0,2dm-1697,2dm-5286,mp-604910,bottom-up,MnTe,Mn1 Te1,AB,Mn-Te,2,mp-604910_sub_round2highcri2-relax,129,P4/nmm,Mn|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-24.59186868,-6.14796717,-18.03739765,-4.5093494125,-6.14796717,-4.5093494125,8.6339532,8.6339532,0.20710653999999984,0.09545189249999897,False,4.25071548,4.25071548,23.119205,90.0,90.0,90.0,417.7312534422339,
0.0,2dm-1698,2dm-3256,mp-1168,bottom-up,TiTe5,Te5 Ti1,AB5,Te-Ti,2,mp-1168_sub_round2highcri2-relax,59,Pmmn,Te|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,False,-51.52733288,-4.293944406666667,-42.89062241,-3.5742185341666666,-4.293944406666667,-3.5742185341666666,3e-07,3e-07,0.08905049583333335,0,False,3.93159795,13.76916985,25.297553,90.0,90.0,90.0,1369.478982919813,
6.175199999999999,2dm-1699,2dm-3709,mp-1880,bottom-up,NF3,F3 N1,AB3,F-N,2,mp-1880_sub_round2highcri2-static,31,Pmn2_1,F|N,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,6.175199999999999,-1.9981,-8.1733,True,False,-31.67198077,-3.95899759625,-24.83450597,-3.10431324625,-3.95899759625,-3.10431324625,0.0,0.0,0.038217795,0,False,4.781652,7.07478,23.123083,90.0,90.0,90.0,782.2339180793597,
6.7305,2dm-1700,2dm-4444,mvc-13239,bottom-up,HfF4,F4 Hf1,AB4,F-Hf,2,mvc-13239_sub_round2highcri2-relax,7,Pc,F|Hf,7,Pc,m,monoclinic,spglib,P -2yc,6.7305,-1.578,-8.3085,False,False,-72.00892302,-7.200892302,-61.95934516,-6.1959345159999994,-7.200892302,-6.1959345159999994,-0.0,-0.0,0.08443912900000061,0.07665700733333392,False,5.040402869083511,5.329063453241463,22.910770524713126,104.84412600897029,100.48359348883712,90.04363219341109,584.2025787720137,
0.0,2dm-1701,2dm-4224,mp-604914,bottom-up,TaSe,Se1 Ta1,AB,Se-Ta,2,mp-604914_sub_round2highcri2-static,129,P4/nmm,Se|Ta,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-32.11274386,-8.028185965,-28.07407262,-7.018518155,-8.028185965,-7.018518155,4.11e-05,4.11e-05,0.08938361249999982,0.27610525416666576,False,3.843872,3.843872,23.448734,90.0,90.0,90.0,346.4632976878331,
0.0,2dm-1702,2dm-4224,mp-604914,bottom-up,NbSe,Nb1 Se1,AB,Nb-Se,2,mp-604914_sub_round2highcri2-relax,129,P4/nmm,Nb|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-29.14002799,-7.2850069975,-24.66921715,-6.1673042875,-7.2850069975,-6.1673042875,0.0932536,0.0932536,0.09548014999999932,0.280518160982143,False,3.86166943,3.86166943,23.448734,90.0,90.0,90.0,349.6790297323527,
1.4484000000000004,2dm-1703,2dm-3796,mp-866066,bottom-up,B2Se3,B2 Se3,A2B3,B-Se,2,mp-866066_sub_round2highcri2-relax,189,P-62m,B|Se,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,1.4484000000000004,-3.2336,-4.682,True,False,-23.90877204,-4.781754407999999,-22.75860418,-4.551720835999999,-4.781754407999999,-4.551720835999999,-0.0,-0.0,0.12116059700000026,0,False,5.83180207,5.831802100008277,20.011829,90.0,90.0,119.99999977306103,589.4174233052685,
0.0,2dm-1704,2dm-3471,mp-28919,bottom-up,Hf3Se2,Hf3 Se2,A2B3,Hf-Se,2,mp-28919_sub_round2highcri2-static,123,P4/mmm,Hf|Se,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-41.50896448,-8.301792896,-35.99353455,-7.19870691,-8.301792896,-7.19870691,1.8e-06,1.8e-06,0.08133514200000036,0,False,3.547052,3.547052,26.086724,90.0,90.0,90.0,328.21214991929736,
0.0,2dm-1705,2dm-5339,mp-8094,bottom-up,Be2Hg,Be2 Hg1,AB2,Be-Hg,2,mp-8094_sub_round2highcri2-relax,123,P4/mmm,Be|Hg,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-3.87483925,-1.2916130833333332,-0.68206926,-0.22735642,-1.2916130833333332,-0.22735642,-1.8e-06,-1.8e-06,,1.30469069,False,2.7664603,2.7664603,23.983674,90.0,90.0,90.0,183.55431437731772,
1.7101,2dm-1706,2dm-4985,mp-9254,bottom-up,Al2Se5,Al2 Se5,A2B5,Al-Se,2,mp-9254_sub_round2highcri2-static,12,C2/m,Al|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.7101,-1.8469,-3.557,False,False,-29.09992721,-4.157132458571429,-26.83874365,-3.834106235714286,-4.157132458571429,-3.834106235714286,-0.0,-0.0,0.08134987999999943,0.007532557544642771,False,3.809296,7.617299581325787,24.101297719786377,98.36532172654113,90.0,104.4800222317384,669.4345733192552,
0.7343999999999999,2dm-1707,2dm-4073,mp-974434,bottom-up,OsF4,F4 Os1,AB4,F-Os,2,mp-974434_sub_round2highcri2-relax,14,P2_1/c,F|Os,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.7343999999999999,-5.255,-5.9894,False,False,-52.55855931,-5.255855931,-40.98804713,-4.098804713,-5.255855931,-4.098804713,4.0032679,4.0032679,0.059985099000000375,0.10791985679999971,False,5.0132949801963775,5.466441055324974,23.379021254306725,92.8857468872795,90.00680846436289,90.00252138640067,639.8868386709922,
1.1579,2dm-1708,2dm-4985,mp-9254,bottom-up,Ga2Te5,Ga2 Te5,A2B5,Ga-Te,2,mp-9254_sub_round2highcri2-relax,12,C2/m,Ga|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.1579,-1.4382,-2.5961,False,False,-23.39020197,-3.3414574242857142,-16.04727393,-2.292467704285714,-3.3414574242857142,-2.292467704285714,-0.0,-0.0,0.10510859285714336,0.006725175714286102,False,4.20230477,8.372659273738764,24.100483998670686,95.19317811558554,89.99999997622629,104.53396901370066,817.2307307259318,
0.0,2dm-1709,2dm-3758,mp-2294,bottom-up,Ga3Ir,Ga3 Ir1,AB3,Ga-Ir,2,mp-2294_sub_round2highcri2-static,187,P-6m2,Ga|Ir,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-16.59461463,-4.1486536575,-7.51551702,-1.878879255,-4.1486536575,-1.878879255,-2e-06,-2e-06,0.5751567612499999,0.7051934082500004,False,4.164892,4.164891760960901,25.130912,90.0,90.0,120.0000018985727,377.5255389514394,
0.639,2dm-1710,2dm-3786,mp-27678,bottom-up,Sc2Cl3,Cl3 Sc2,A2B3,Cl-Sc,2,mp-27678_sub_round2highcri2-relax,12,C2/m,Cl|Sc,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.639,-1.0445,-1.6835,False,False,-53.65611754,-5.365611754,-43.86786492,-4.386786492000001,-5.365611754,-4.386786492000001,0.0,0.0,0.06507045099999953,0.008325043000001031,False,3.51975586,8.997889170128403,25.497570256261533,107.51396507247823,90.0,101.27906705342923,753.7135348717154,
0.7950999999999997,2dm-1711,,mp-571279,bottom-up,ZrF2,F2 Zr1,AB2,F-Zr,2,mp-571279_sub_round2highcri2-static,11,P2_1/m,F|Zr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.7950999999999997,-2.3801,-3.1752,False,False,-41.2054493,-6.867574883333333,-34.42619275,-5.737698791666666,-6.867574883333333,-5.737698791666666,0.0,0.0,0.060223657499999916,0.2820257824999999,False,2.987463,5.687849411698767,24.41067772972551,95.05302302377653,90.0,90.0,413.18004480182964,
3.4832,2dm-1712,2dm-3762,mp-22858,bottom-up,TlCl,Cl1 Tl1,AB,Cl-Tl,2,mp-22858_sub_round2highcri2-static,129,P4/nmm,Cl|Tl,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.4832,-0.1533,-3.6365,False,False,-12.36272725,-3.0906818125,-7.57313255,-1.8932831375,-3.0906818125,-1.8932831375,0.0,0.0,0.10781290250000009,0.03209963250000003,False,4.440234,4.482237,23.633843,90.0,90.0,90.0,470.36502402937,
1.3824,2dm-1713,2dm-4972,mp-570136,bottom-up,CuCl,Cl1 Cu1,AB,Cl-Cu,2,mp-570136_sub_round2highcri2-static,164,P-3m1,Cl|Cu,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.3824,-1.9364,-3.3188,True,False,-13.3090581,-3.327264525,-5.9383551,-1.484588775,-3.327264525,-1.484588775,0.0,0.0,,0.01839788500000017,False,3.773302,3.7733030298771393,23.814717,90.0,90.0,120.00000850485823,293.6427411584052,
0.3493000000000004,2dm-1714,2dm-3371,mp-1229,bottom-up,AuF2,Au1 F2,AB2,Au-F,2,mp-1229_sub_round2highcri2-static,14,P2_1/c,Au|F,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.3493000000000004,-5.2763,-5.6256,False,False,-18.95857395,-3.1597623250000004,-11.43101767,-1.9051696116666665,-3.1597623250000004,-1.9051696116666665,0.0001148,0.0001148,0.11632277166666682,0.07038221499999997,False,4.411311,6.201452354502935,21.694285017067557,114.12462819906304,90.0,90.0,541.6450373022924,
2.0391000000000004,2dm-1715,2dm-3756,mp-21405,bottom-up,InS,In1 S1,AB,In-S,2,mp-21405_sub_round2highcri2-static,2,P-1,In|S,2,P-1,-1,triclinic,spglib,-P 1,2.0391000000000004,-1.684,-3.7231,False,False,-15.65350756,-3.91337689,-10.72611028,-2.68152757,-3.91337689,-2.68152757,0.0,0.0,0.16187883125000013,0.022195178750000544,False,3.9398256789490063,5.8790088551275375,23.409799013997254,75.62484366075904,78.72243027812875,70.55110593461636,491.47869507109,
0.0,2dm-1716,2dm-3549,mp-28117,bottom-up,TaCl3,Cl3 Ta1,AB3,Cl-Ta,2,mp-28117_sub_round2highcri2-static,162,P-31m,Cl|Ta,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-43.37734427,-5.42216803375,-38.31967503,-4.78995937875,-5.42216803375,-4.78995937875,1.9999776,1.9999776,0.07636299500000021,0.2308624573333331,False,5.740199,5.740198248200927,22.719179,90.0,90.0,120.00001009530462,648.3015520139295,
0.5137999999999998,2dm-1717,2dm-4985,mp-9254,bottom-up,B2Te5,B2 Te5,A2B5,B-Te,2,mp-9254_sub_round2highcri2-relax,12,C2/m,B|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.5137999999999998,-1.1603,-1.6741,True,False,-27.28921545,-3.89845935,-24.90609959,-3.558014227142857,-3.89845935,-3.558014227142857,-0.0,-0.0,0.09275515428571435,0.25427334095238097,False,3.81115333,7.792645370258106,24.16132269270259,90.02341251061601,89.99999967719914,104.15436865647123,695.781228536604,
0.0,2dm-1718,2dm-4448,mp-542449,bottom-up,Sc5F8,F8 Sc5,A5B8,F-Sc,2,mp-542449_sub_round2highcri2-relax,10,P2/m,F|Sc,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-86.89985167,-6.684603974615385,-69.84434176,-5.372641673846155,-6.684603974615385,-5.372641673846155,0.3540695,0.3540695,0.11142918923076817,0.1701033812820505,False,3.22352588,11.547240562852686,25.19420145461969,91.82787747218791,90.0,90.0,937.3222566472054,
4.3051,2dm-1719,2dm-4009,mp-570922,bottom-up,MgBr2,Br2 Mg1,AB2,Br-Mg,2,mp-570922_sub_round2highcri2-relax,115,P-4m2,Br|Mg,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,4.3051,-1.2279,-5.533,False,False,-9.17823408,-3.05941136,-6.75979119,-2.25326373,-3.05941136,-2.25326373,0.0,0.0,0.07915142000000008,0.07260191666666671,False,4.02507883,4.02507883,22.656191,90.0,90.0,90.0,367.05883165983346,
0.0,2dm-1720,2dm-5552,mp-972889,bottom-up,LaSn3,La1 Sn3,AB3,La-Sn,2,mp-972889_sub_round2highcri2-relax,191,P6/mmm,La|Sn,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-16.23204078,-4.058010195,-7.727148,-1.931787,-4.058010195,-1.931787,-0.0003827,-0.0003827,,0.7520641400000008,False,6.41262275,6.41262319615539,20.0,90.0,90.0,120.00000299795997,712.2492938350632,
2.5927,2dm-1721,2dm-3709,mp-1880,bottom-up,SbBr3,Br3 Sb1,AB3,Br-Sb,2,mp-1880_sub_round2highcri2-static,31,Pmn2_1,Br|Sb,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.5927,-2.4383,-5.031,False,False,-22.78686023,-2.84835752875,-19.35493336,-2.41936667,-2.84835752875,-2.41936667,-0.0,-0.0,0.09191179124999982,0.017891339375000204,False,5.921778,8.306389,23.123083,90.0,90.0,90.0,1137.391887136548,
2.8813000000000004,2dm-1722,2dm-3622,mp-22877,bottom-up,VF2,F2 V1,AB2,F-V,2,mp-22877_sub_round2highcri2-relax,164,P-3m1,F|V,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.8813000000000004,-1.2086,-4.0899,True,False,-18.95392133,-6.317973776666666,-14.87284936,-4.957616453333333,-6.317973776666666,-4.957616453333333,3.0016009,3.0016009,0.06341808666666626,0.0981772816666675,True,3.29271526,3.2927153183799134,22.665532,90.0,90.0,119.99999941349564,212.81631156581136,
4.5443999999999996,2dm-1723,2dm-3521,mp-2632,bottom-up,GaF3,F3 Ga1,AB3,F-Ga,2,mp-2632_sub_round2highcri2-static,26,Pmc2_1,F|Ga,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,4.5443999999999996,-3.7783,-8.3227,False,False,-36.72804364,-4.591005455,-26.45797917,-3.30724739625,-4.591005455,-3.30724739625,0.0,0.0,0.09271000374999971,0.18105621749999923,False,4.464709,5.046526,22.61305,90.0,90.0,90.0,509.50073622527316,
5.2257,2dm-1724,2dm-4009,mp-570922,bottom-up,BaCl2,Ba1 Cl2,AB2,Ba-Cl,2,mp-570922_sub_round2highcri2-static,115,P-4m2,Ba|Cl,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,5.2257,-1.1747,-6.4004,True,False,-12.37319519,-4.124398396666667,-10.29164354,-3.430547846666667,-4.124398396666667,-3.430547846666667,-0.0,-0.0,0.3390309899999995,0.3065280999999995,False,5.101717,5.101717,22.656191,90.0,90.0,90.0,589.6843816379268,
0.0,2dm-1725,2dm-3053,mp-11693,bottom-up,NiTe,Ni1 Te1,AB,Ni-Te,2,mp-11693_sub_round2highcri2-relax,156,P3m1,Ni|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,,,-4.43574244,-2.21787122,,-2.21787122,-4.6e-06,-4.6e-06,0.6181029725,,False,3.74863514,3.748634689009455,21.231711,90.0,90.0,120.00000397975496,258.38178849424116,
0.6827999999999999,2dm-1726,2dm-5760,mp-27747,bottom-up,NiI2,I2 Ni1,AB2,I-Ni,2,mp-27747_sub_round2highcri2-static,14,P2_1/c,I|Ni,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.6827999999999999,-2.2243,-2.9071,False,False,-36.33011221,-3.0275093508333337,-20.26782604,-1.6889855033333332,-3.0275093508333337,-1.6889855033333332,0.0,0.0,0.12256028333333346,0.011866989166666286,False,6.72797019732289,7.995592,26.14792496974506,90.0,104.80533020173065,90.0,1359.9044193361965,
0.0,2dm-1727,2dm-5552,mp-972889,bottom-up,YSn3,Sn3 Y1,AB3,Sn-Y,2,mp-972889_sub_round2highcri2-relax,191,P6/mmm,Sn|Y,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-17.52662434,-4.381656085,-8.59307267,-2.1482681675,-4.381656085,-2.1482681675,1.3e-05,1.3e-05,0.80121668,0.7007630812499999,False,6.23678825,6.236788658518987,20.0,90.0,90.0,120.00000278013111,673.7249674809829,
0.0,2dm-1728,2dm-3684,mp-28149,bottom-up,Sb9I2,I2 Sb9,A2B9,I-Sb,2,mp-28149_sub_round2highcri2-relax,11,P2_1/m,I|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-81.08051705,-3.6854780477272726,-70.01160191,-3.1823455413636363,-3.6854780477272726,-3.1823455413636363,-1.1e-06,-1.1e-06,0.08803077090909062,0.05582356787878817,False,4.24791415,12.767252764164509,34.958708549668536,89.13299112765534,90.0,90.0,1895.7403039086098,
0.3567,2dm-1729,2dm-3506,mp-2793,bottom-up,CuSe,Cu1 Se1,AB,Cu-Se,2,mp-2793_sub_round2highcri2-static,10,P2/m,Cu|Se,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.3567,-3.2591,-3.6158,False,False,-15.26194101,-3.8154852525,-7.76525308,-1.94131327,-3.8154852525,-1.94131327,-0.0,-0.0,0.18905376750000014,0.1066636841666666,False,3.479846,4.9692344422480215,22.600363639092226,90.13681234256049,90.0,90.0,390.80822945891265,
0.6600999999999999,2dm-1730,2dm-4652,mp-570506,bottom-up,ZrBr2,Br2 Zr1,AB2,Br-Zr,2,mp-570506_sub_round2highcri2-relax,11,P2_1/m,Br|Zr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.6600999999999999,-1.7561,-2.4162,False,,,,-26.87465133,-4.479108555,,-4.479108555,0.0003036,0.0003036,0.07082934000000041,,False,3.49579371,6.47201134444886,24.41178824153838,90.5807807728615,90.0,90.0,552.2838559714338,
0.7657,2dm-1731,2dm-3502,mp-23273,bottom-up,TeCl,Cl1 Te1,AB,Cl-Te,2,mp-23273_sub_round2highcri2-relax,2,P-1,Cl|Te,2,P-1,-1,triclinic,spglib,-P 1,0.7657,-1.9092,-2.6749,False,False,-44.71906535,-2.794941584375,-38.52035782,-2.40752236375,-2.794941584375,-2.40752236375,-0.0,-0.0,0.09318874812499978,0.07943873359374987,False,7.639545127541084,8.93574908484294,25.167813803343957,102.14712683790742,102.97927532964957,89.86425130763021,1634.885131688637,
0.0,2dm-1732,2dm-3801,mp-8732,bottom-up,Nb2Se,Nb2 Se1,AB2,Nb-Se,2,mp-8732_sub_round2highcri2-relax,129,P4/nmm,Nb|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-50.44508027,-8.407513378333332,-42.20422422,-7.03403737,-8.407513378333332,-7.03403737,0.0001409,0.0001409,0.06067811499999909,0.0343840699404776,False,3.41302996,3.41302996,27.221538,90.0,90.0,90.0,317.09753069753896,
0.0,2dm-1733,2dm-3563,mp-20738,bottom-up,FePb2,Fe1 Pb2,AB2,Fe-Pb,2,mp-20738_sub_round2highcri2-static,123,P4/mmm,Fe|Pb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.9929578,-4.664319266666666,-6.85743047,-2.2858101566666664,-4.664319266666666,-2.2858101566666664,0.0880433,0.0880433,0.24055461333333383,0.6323311833333332,False,3.247707,3.247707,22.803662,90.0,90.0,90.0,240.52392259293245,
0.0,2dm-1734,2dm-3587,mp-1662,bottom-up,CuTe2,Cu1 Te2,AB2,Cu-Te,2,mp-1662_sub_round2highcri2-static,12,C2/m,Cu|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-9.98234798,-3.3274493266666667,-5.64967073,-1.8832235766666667,-3.3274493266666667,-1.8832235766666667,8e-07,8e-07,0.23892806666666666,0.17568877500000024,False,3.09896,3.889525994335557,23.075398667394612,83.79052202885377,90.0,113.47647183055352,253.33560313106875,
0.0,2dm-1735,2dm-5286,mp-604910,bottom-up,TcSe,Se1 Tc1,AB,Se-Tc,2,mp-604910_sub_round2highcri2-relax,129,P4/nmm,Se|Tc,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-28.26734483,-7.0668362075,-23.43279416,-5.85819854,-7.0668362075,-5.85819854,-1.4e-06,-1.4e-06,0.09823097499999989,0,False,3.84397414,3.84397414,23.119205,90.0,90.0,90.0,341.61254478035437,
0.0,2dm-1736,2dm-4839,mvc-14047,bottom-up,ReS2,Re1 S2,AB2,Re-S,2,mvc-14047_sub_round2highcri2-static,164,P-3m1,Re|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-21.29783972,-7.099279906666666,-19.19691951,-6.3989731700000005,-7.099279906666666,-6.3989731700000005,1.43e-05,1.43e-05,0.0692715366666663,0.37177712250000017,False,3.119625,3.1196248167439946,22.641327,90.0,90.0,120.00001254695624,190.82585302528125,
0.0,2dm-1737,2dm-3486,mp-20826,bottom-up,CuS,Cu1 S1,AB,Cu-S,2,mp-20826_sub_round2highcri2-relax,59,Pmmn,Cu|S,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-16.21015537,-4.0525388425,-9.30359112,-2.32589778,-4.0525388425,-2.32589778,0.0,0.0,0.17329353999999997,0.25920104166666746,False,2.76084752,3.84489524,23.889425,90.0,90.0,90.0,253.59029534619418,
1.4806000000000001,2dm-1738,2dm-3474,mp-2798,bottom-up,SiN,N1 Si1,AB,N-Si,2,mp-2798_sub_round2highcri2-relax,12,C2/m,N|Si,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.4806000000000001,-1.2328,-2.7134,False,False,-88.84851186,-7.4040426550000005,-86.82988643,-7.2358238691666665,-7.4040426550000005,-7.2358238691666665,0.0,0.0,0.05723748499999992,0.4332046443749986,False,2.95803476,8.943449097114337,24.72221226710266,90.8186890840315,90.0,99.5189838458926,644.9538640370529,
0.0,2dm-1739,2dm-4763,mvc-15980,bottom-up,BiI4,Bi1 I4,AB4,Bi-I,2,mvc-15980_sub_round2highcri2-relax,13,P2/c,Bi|I,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-22.26469829,-2.226469829,-15.94466632,-1.594466632,-2.226469829,-1.594466632,0.0001194,0.0001194,0.06257430500000005,0.15484080700000025,False,7.39336635418264,7.8099219861147375,22.677302425430504,77.37615180003118,89.64512144121503,90.04839403921164,1277.7421268082742,
0.0,2dm-1740,2dm-4448,mp-542449,bottom-up,Y5Cl8,Cl8 Y5,A5B8,Cl-Y,2,mp-542449_sub_round2highcri2-relax,10,P2/m,Cl|Y,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-70.91584468,-5.455064975384616,-60.19670215,-4.63051555,-5.455064975384616,-4.63051555,0.7526505,0.7526505,0.102568007692307,0.06301346551282005,False,3.80988681,14.326464593490563,25.194129670143898,91.61680226584177,90.0,90.0,1374.6037685009164,
1.3549000000000002,2dm-1741,2dm-4682,mp-569766,bottom-up,TeCl,Cl1 Te1,AB,Cl-Te,2,mp-569766_sub_round2highcri2-relax,12,C2/m,Cl|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.3549000000000002,-2.6418,-3.9967,False,False,-22.66561897,-2.83320237125,-19.51556606,-2.4394457575,-2.83320237125,-2.4394457575,-0.0,-0.0,0.08636651374999982,0.04117794671874986,False,4.036071106954815,8.772803246883642,25.888832246335067,88.7101051690364,90.08081044618513,103.28012891209285,891.9173234627818,
1.6048,2dm-1742,2dm-3756,mp-21405,bottom-up,AlSe,Al1 Se1,AB,Al-Se,2,mp-21405_sub_round2highcri2-relax,12,C2/m,Al|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.6048,-1.6728,-3.2776,False,False,-17.20635753,-4.3015893825,-15.66805973,-3.9170149325,-4.3015893825,-3.9170149325,0.0,0.0,0.08771518250000021,0.018703862500000668,False,3.783414870784985,5.3693230627376884,23.439415375227238,76.4966103793182,79.29026959377384,69.36292046213377,430.47090000928864,
5.1807,2dm-1743,2dm-3432,mp-27396,bottom-up,NiF2,F2 Ni1,AB2,F-Ni,2,mp-27396_sub_round2highcri2-relax,164,P-3m1,F|Ni,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",5.1807,-2.4173,-7.598,False,False,-12.61591756,-4.205305853333333,-7.60173786,-2.53391262,-4.205305853333333,-2.53391262,1.9996212,1.9996212,0.05995250333333324,0.07653674833333302,True,3.068826530000001,3.068826765315314,22.613573,90.0,90.0,120.0000040543084,184.43549879165715,
0.0,2dm-1744,2dm-3290,mp-1416,bottom-up,NbI4,I4 Nb1,AB4,I-Nb,2,mp-1416_sub_round2highcri2-static,123,P4/mmm,I|Nb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-17.35429626,-3.4708592520000003,-13.81867273,-2.763734546,-3.4708592520000003,-2.763734546,0.5029684,0.5029684,,0.2313129714999982,False,5.654483,5.654483,23.812503,90.0,90.0,90.0,761.3613969799783,
0.8800999999999999,2dm-1745,2dm-3474,mp-2798,bottom-up,PPb,P1 Pb1,AB,P-Pb,2,mp-2798_sub_round2highcri2-static,12,C2/m,P|Pb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.8800999999999999,-1.8658,-2.7459,False,False,-50.05295082,-4.171079235,-37.18441742,-3.098701451666667,-4.171079235,-3.098701451666667,-0.0,-0.0,,0.38904160095238094,False,4.077605,12.391092585303808,24.724936941957893,91.0115117840822,90.0,99.47038485870009,1232.028006665606,
5.271100000000001,2dm-1746,2dm-4444,mvc-13239,bottom-up,ZrF4,F4 Zr1,AB4,F-Zr,2,mvc-13239_sub_round2highcri2-relax,125,P4/nbm,F|Zr,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,5.271100000000001,-2.9102,-8.1813,True,False,-68.02051735,-6.802051735000001,-57.99505633,-5.799505633,-6.802051735000001,-5.799505633,-0.0,-0.0,,0.06796467199999867,False,5.032986835314156,5.03856770839206,22.922473314707176,103.38062607236505,92.19073936497888,89.99140409306966,565.0764465123616,
0.0,2dm-1747,2dm-3563,mp-20738,bottom-up,FeGe2,Fe1 Ge2,AB2,Fe-Ge,2,mp-20738_sub_round2highcri2-relax,123,P4/mmm,Fe|Ge,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-16.81754613,-5.60584871,-9.01650225,-3.00550075,-5.60584871,-3.00550075,-0.04332,-0.04332,0.3717639733333331,0.3631397533333329,False,2.75814236,2.75814236,22.803662,90.0,90.0,90.0,173.47542165205735,
0.6148999999999998,2dm-1748,2dm-5106,mp-570858,bottom-up,CuCl,Cl1 Cu1,AB,Cl-Cu,2,mp-570858_sub_round2highcri2-static,51,Pmma,Cl|Cu,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.6148999999999998,-1.9166,-2.5315,False,False,-12.71007196,-3.17751799,-5.44083521,-1.3602088025,-3.17751799,-1.3602088025,0.0,0.0,0.08149443249999999,0.16814441999999996,False,3.4371,3.348457,23.042555,90.0,90.0,90.0,265.19634046816026,
0.0,2dm-1749,2dm-4891,mp-973147,bottom-up,Sr5Sc,Sc1 Sr5,AB5,Sc-Sr,2,mp-973147_sub_round2highcri2-static,1,P1,Sc|Sr,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-12.42139495,-2.070232491666667,-2.96941205,-0.4949020083333333,-2.070232491666667,-0.4949020083333333,0.2980716,0.2980716,0.27264145500000003,0.39060492666666624,False,4.160884652039996,7.436187644930163,25.336409068721892,84.28304682613802,82.95992270119842,73.72492369522776,745.094242600282,
3.8875999999999995,2dm-1750,2dm-5235,mvc-14464,bottom-up,SiF3,F3 Si1,AB3,F-Si,2,mvc-14464_sub_round2highcri2-relax,1,P1,F|Si,1,P1,1,triclinic,spglib,P 1,3.8875999999999995,-2.2284,-6.116,False,False,-43.86814562,-5.4835182025,-37.9015485,-4.7376935625,-5.4835182025,-4.7376935625,0.0,0.0,0.06769800437499995,0.21494397625000072,False,4.543331317625574,7.212023618338894,24.133045470129748,96.64863461261699,86.65301143548648,82.74136788185463,777.003617663895,
8.5829,2dm-1751,2dm-3521,mp-2632,bottom-up,BF3,B1 F3,AB3,B-F,2,mp-2632_sub_round2highcri2-static,26,Pmc2_1,B|F,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,8.5829,-1.1091,-9.692,False,False,-46.73970116,-5.842462645,-41.17404512,-5.14675564,-5.842462645,-5.14675564,0.0,0.0,0.03729984499999972,0.023478733437499955,False,4.280941,5.889031,22.61305,90.0,90.0,90.0,570.0884284897338,
0.1532,2dm-1752,2dm-5426,mp-850937,bottom-up,TaF4,F4 Ta1,AB4,F-Ta,2,mp-850937_sub_round2highcri2-relax,14,P2_1/c,F|Ta,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.1532,-2.5172,-2.6704,True,False,-135.08744149,-6.7543720745,-114.54976125,-5.7274880625,-6.7543720745,-5.7274880625,4.0057586,4.0057586,0.045938217999999864,0.20515568350000013,False,4.84518606,7.8626611562162605,25.831534138718432,100.6991734204583,90.0,90.0,966.9718209787171,
0.07540000000000013,2dm-1753,2dm-4014,mp-765923,bottom-up,Mn2Cl7,Cl7 Mn2,A2B7,Cl-Mn,2,mp-765923_sub_round2highcri2-relax,13,P2/c,Cl|Mn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.07540000000000013,-4.614,-4.6894,True,False,-77.89470132,-4.3274834066666665,-62.94448975,-3.4969160972222224,-4.3274834066666665,-3.4969160972222224,13.997628,13.997628,0.07152480444444453,0,False,5.916979026077242,11.906378510426467,23.69029,90.0,90.0,101.06084522002416,1637.9731036851974,
0.045700000000000074,2dm-1754,2dm-5281,mp-765921,bottom-up,TcF4,F4 Tc1,AB4,F-Tc,2,mp-765921_sub_round2highcri2-relax,14,P2_1/c,F|Tc,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.045700000000000074,-6.5022,-6.5479,False,False,-55.28422862,-5.528422862,-43.8417378,-4.384173779999999,-5.528422862,-4.384173779999999,5.9984261,5.9984261,0.06412577300000066,0,False,4.95521688,5.669626440875194,23.11282502133043,91.83593076990041,90.0,90.0,649.0036638671743,
0.0,2dm-1755,2dm-3380,mp-12693,bottom-up,Sr2Rh,Rh1 Sr2,AB2,Rh-Sr,2,mp-12693_sub_round2highcri2-relax,123,P4/mmm,Rh|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-10.67935565,-3.5597852166666666,-5.7148548,-1.9049516000000002,-3.5597852166666666,-1.9049516000000002,0.0048606,0.0048606,0.19576657333333336,0.15408163666666708,False,3.7155946,3.7155946,22.883476,90.0,90.0,90.0,315.9211055537177,
0.0,2dm-1756,2dm-3413,mp-2430,bottom-up,ZrSn2,Sn2 Zr1,AB2,Sn-Zr,2,mp-2430_sub_round2highcri2-static,129,P4/nmm,Sn|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-33.5861199,-5.59768665,-20.9401876,-3.490031266666667,-5.59768665,-3.490031266666667,-0.0715894,-0.0715894,0.3576151183333325,0.3485323099999995,False,4.116967,4.120589,25.781726,90.0,90.0,90.0,437.3696803389934,
0.0,2dm-1757,2dm-4022,mp-604908,bottom-up,CoS,Co1 S1,AB,Co-S,2,mp-604908_sub_round2highcri2-static,129,P4/nmm,Co|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-24.14052084,-6.03513021,-19.90102942,-4.975257355,-6.03513021,-4.975257355,0.9380316,0.9380316,0.09670734999999997,0.04879409291666725,False,3.622241,3.622241,22.797818,90.0,90.0,90.0,299.1217316410877,
0.0,2dm-1758,2dm-4022,mp-604908,bottom-up,IrSe,Ir1 Se1,AB,Ir-Se,2,mp-604908_sub_round2highcri2-static,129,P4/nmm,Ir|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-24.40002562,-6.100006405,-19.85993535,-4.9649838375,-6.100006405,-4.9649838375,-4.1e-06,-4.1e-06,0.13029395249999975,0.32607075562500043,False,3.955422,3.955422,22.797818,90.0,90.0,90.0,356.680142733817,
0.29400000000000004,2dm-1759,2dm-4301,mp-562100,bottom-up,TaS3,S3 Ta1,AB3,S-Ta,2,mp-562100_sub_round2highcri2-relax,2,P-1,S|Ta,2,P-1,-1,triclinic,spglib,-P 1,0.29400000000000004,-0.8794,-1.1734,False,False,-108.68728148,-6.7929550925,-102.09097394,-6.38068587125,-6.7929550925,-6.38068587125,0.0,0.0,0.050134724374999884,0.07455251291666709,False,5.002260638481697,6.754587256486948,26.33332657952729,89.9986152819649,83.13965082855631,89.98675734660661,883.3854031331741,
0.7225000000000001,2dm-1760,2dm-3697,mp-23174,bottom-up,MnCl3,Cl3 Mn1,AB3,Cl-Mn,2,mp-23174_sub_round2highcri2-relax,164,P-3m1,Cl|Mn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.7225000000000001,-4.9242,-5.6467,True,False,-109.56820434,-4.5653418475,-86.65190012,-3.610495838333333,-4.5653418475,-3.610495838333333,24.006061,24.006061,,0,False,11.50438322,11.504382342377298,26.856058,90.0,90.0,120.00000252351884,3078.2191356472613,
0.7869000000000002,2dm-1761,2dm-3521,mp-2632,bottom-up,TlBr3,Br3 Tl1,AB3,Br-Tl,2,mp-2632_sub_round2highcri2-static,26,Pmc2_1,Br|Tl,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.7869000000000002,-4.034,-4.8209,True,False,-17.98078379,-2.24759797375,-11.53447492,-1.441809365,-2.24759797375,-1.441809365,-0.0,-0.0,,0.059936594999999926,False,6.227744,7.65052,22.61305,90.0,90.0,90.0,1077.4096221218388,
0.0,2dm-1762,2dm-5830,mp-569581,bottom-up,Bi2Pd,Bi2 Pd1,AB2,Bi-Pd,2,mp-569581_sub_round2highcri2-relax,164,P-3m1,Bi|Pd,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-38.99292177,-4.3325468633333335,-21.69948352,-2.4110537244444448,-4.3325468633333335,-2.4110537244444448,-0.0013207,-0.0013207,0.24320735888888834,0.22688259166666658,False,7.20079002,7.20079089818239,22.860006,90.0,90.0,120.00000055961826,1026.5197649053473,
1.2071999999999998,2dm-1763,2dm-3338,mp-1379,bottom-up,SnTe,Sn1 Te1,AB,Sn-Te,2,mp-1379_sub_round2highcri2-static,59,Pmmn,Sn|Te,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.2071999999999998,-1.4184,-2.6256,False,False,-14.92354399,-3.7308859975,-9.39859274,-2.349648185,-3.7308859975,-2.349648185,-0.0,-0.0,0.11070030250000018,0.13057187250000002,False,4.151577,6.541209,22.225044,90.0,90.0,90.0,603.5506921719242,
1.7060999999999997,2dm-1764,2dm-4444,mvc-13239,bottom-up,TiBr4,Br4 Ti1,AB4,Br-Ti,2,mvc-13239_sub_round2highcri2-static,1,P1,Br|Ti,1,P1,1,triclinic,spglib,P 1,1.7060999999999997,-3.2213,-4.9274,False,False,-40.54835381,-4.054835381,-34.21445184,-3.4214451840000004,-4.054835381,-3.4214451840000004,0.0,0.0,,0.06359974924999978,False,6.31396806473932,7.584922077150496,23.239916689511045,107.78421421207146,105.87551369279889,90.02137799850166,1015.0855564681156,
1.4503,2dm-1765,2dm-3582,mp-27979,bottom-up,ScI3,I3 Sc1,AB3,I-Sc,2,mp-27979_sub_round2highcri2-relax,59,Pmmn,I|Sc,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.4503,-2.3259,-3.7762,False,False,-31.19515303,-3.89939412875,-25.02009901,-3.12751237625,-3.89939412875,-3.12751237625,-0.0,-0.0,0.09498549125000011,0,False,3.80796939,11.52742057,24.85506,90.0,90.0,90.0,1091.039321291238,
1.0557000000000003,2dm-1766,2dm-4972,mp-570136,bottom-up,AuI,Au1 I1,AB,Au-I,2,mp-570136_sub_round2highcri2-static,164,P-3m1,Au|I,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.0557000000000003,-1.7992,-2.8549,True,False,-9.29380686,-2.323451715,-4.97887752,-1.24471938,-2.323451715,-1.24471938,-0.0,-0.0,0.08238689583333336,0.1488224374999998,False,4.367301,4.36730072001574,23.814717,90.0,90.0,120.00000969512824,393.3709064940781,
0.0,2dm-1767,2dm-4185,mp-765924,bottom-up,Mn2Br5,Br5 Mn2,A2B5,Br-Mn,2,mp-765924_sub_round2highcri2-relax,13,P2/c,Br|Mn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-61.7706506,-4.412189328571428,-48.02587475,-3.430419625,-4.412189328571428,-3.430419625,18.0043562,18.0043562,,0.06867547428571363,False,6.13131808,6.817179029197486,26.427169602275132,120.01049278193967,90.0,90.0,956.5196611455718,
0.0,2dm-1768,2dm-5281,mp-765921,bottom-up,MnCl4,Cl4 Mn1,AB4,Cl-Mn,2,mp-765921_sub_round2highcri2-relax,14,P2_1/c,Cl|Mn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-40.26477539,-4.026477539,-32.65005886,-3.265005886,-4.026477539,-3.265005886,5.9993526,5.9993526,,0,False,5.55438632,6.536462224192591,23.109164057238104,92.72161386973788,90.0,90.0,838.0557844032173,
1.2225,2dm-1769,2dm-3756,mp-21405,bottom-up,InTe,In1 Te1,AB,In-Te,2,mp-21405_sub_round2highcri2-relax,12,C2/m,In|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.2225,-1.5237,-2.7462,False,False,-12.91432925,-3.2285823125,-7.14140239,-1.7853505975,-3.2285823125,-1.7853505975,-0.0,-0.0,0.14580331125000012,0.009243762236842201,False,4.334286636916213,6.096416485388399,23.40581993972576,76.12709186154761,78.90936526727863,69.09132304043374,556.9856169194765,
0.0,2dm-1770,2dm-4839,mvc-14047,bottom-up,TcS2,S2 Tc1,AB2,S-Tc,2,mvc-14047_sub_round2highcri2-static,164,P-3m1,S|Tc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-19.52468711,-6.508229036666666,-17.41028501,-5.803428336666666,-6.508229036666666,-5.803428336666666,9.1e-06,9.1e-06,0.05641441333333308,0.31996638500000074,False,3.07213,3.0721303258608677,22.641327,90.0,90.0,119.99999649123268,185.05965528317128,
0.0,2dm-1771,2dm-5552,mp-972889,bottom-up,ScPb3,Pb3 Sc1,AB3,Pb-Sc,2,mp-972889_sub_round2highcri2-relax,191,P6/mmm,Pb|Sc,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-15.67610702,-3.919026755,-6.81290568,-1.70322642,-3.919026755,-1.70322642,1e-07,1e-07,0.7146881650000001,0.6487493960416675,False,6.28967232,6.289672737685641,20.0,90.0,90.0,120.00000286632587,685.1989422815335,
0.0,2dm-1772,2dm-5694,mp-1967,bottom-up,TaS2,S2 Ta1,AB2,S-Ta,2,mp-1967_sub_round2highcri2-relax,12,C2/m,S|Ta,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-208.82561802,-7.734282148888889,-192.97103309,-7.14707529962963,-7.734282148888889,-7.14707529962963,-8.4e-06,-8.4e-06,0.09080035888888816,0.020515347777777748,False,10.17168989,10.177241510955469,24.47931076854083,111.5239619825903,89.99999990350575,119.98195466588547,1988.3568524345044,
3.5279000000000003,2dm-1773,2dm-5235,mvc-14464,bottom-up,GeF3,F3 Ge1,AB3,F-Ge,2,mvc-14464_sub_round2highcri2-static,1,P1,F|Ge,1,P1,1,triclinic,spglib,P 1,3.5279000000000003,-3.3706,-6.8985,False,False,-38.1575536,-4.7696942,-27.77855044,-3.472318805,-4.7696942,-3.472318805,-0.0,-0.0,0.061544523124999806,0.05948260265625027,False,3.861931879085518,6.381316274271163,24.055955983050683,90.98131597130627,88.6941045579357,81.77958943610432,586.4718860823394,
0.7031999999999999,2dm-1774,2dm-3786,mp-27678,bottom-up,Y2Br3,Br3 Y2,A2B3,Br-Y,2,mp-27678_sub_round2highcri2-static,12,C2/m,Br|Y,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.7031999999999999,-0.9666,-1.6698,False,False,-51.02935203,-5.1029352029999995,-42.73140365,-4.273140365,-5.1029352029999995,-4.273140365,0.0,0.0,0.07594285099999976,0,False,3.883576,9.918188413841916,25.497172555996126,106.55263650854603,90.0,101.29032249658525,921.556372179268,
0.0,2dm-1775,2dm-4511,mp-29652,bottom-up,VSe3,Se3 V1,AB3,Se-V,2,mp-29652_sub_round2highcri2-relax,11,P2_1/m,Se|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-85.88635075,-5.367896921875,-73.47491883,-4.592182426875,-5.367896921875,-4.592182426875,-1e-07,-1e-07,0.07421282875000035,0.058195528875000235,False,3.34126758,12.045648088130859,27.01269017472109,93.94950501729855,90.0,90.0,1084.617606279447,
0.8654000000000002,2dm-6418,2dm-4991,mp-7991,bottom-up,BP,B1 P1,AB,B-P,2,mp-7991_sub_round2highcri2-static,187,P-6m2,B|P,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.8654000000000002,-2.6893,-3.5547,True,False,-12.14630439,-6.073152195,-12.08496164,-6.04248082,-6.073152195,-6.04248082,0.0,0.0,,0.3806850000000006,False,3.208368,3.208368699151798,20.0,90.0,90.0,119.99999279142872,178.29087061343998,
1.0242999999999998,2dm-1777,2dm-5781,mp-556516,bottom-up,Ga2S,Ga2 S1,AB2,Ga-S,2,mp-556516_sub_round2highcri2-relax,143,P3,Ga|S,143,P3,3,trigonal,spglib,P 3,1.0242999999999998,-2.0472,-3.0715,True,False,-95.47512157,-3.5361156137037035,-51.92769089,-1.9232478107407407,-3.5361156137037035,-1.9232478107407407,0.0,0.0,0.1464425725925924,0.2977035829629635,False,10.89117147000001,10.89117153329506,23.381968,90.0,90.0,119.99999978754367,2401.9329957521904,
0.0,2dm-1778,2dm-3670,mp-2330,bottom-up,Nb2S3,Nb2 S3,A2B3,Nb-S,2,mp-2330_sub_round2highcri2-relax,11,P2_1/m,Nb|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-75.1346881,-7.513468810000001,-67.25412384,-6.725412384,-7.513468810000001,-6.725412384,1.2e-06,1.2e-06,0.17109221800000007,0.08768442831818213,False,3.36624317,9.610601479364389,23.99885105855494,110.5127962072685,90.0,90.0,727.173181519568,
0.09580000000000011,2dm-1779,,mvc-15221,bottom-up,As2S5,As2 S5,A2B5,As-S,2,mvc-15221_sub_round2highcri2-relax,14,P2_1/c,As|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.09580000000000011,-1.8838,-1.9796,False,False,-117.51491267,-4.196961166785714,-114.64509908,-4.094467824285714,-4.196961166785714,-4.094467824285714,-0.0,-0.0,,0,False,7.46591495,7.155705979191093,32.14495139057911,98.66255800356592,90.0,90.0,1697.7182623891654,
0.0,2dm-1780,2dm-5639,mp-583234,bottom-up,Bi4F,Bi4 F1,AB4,Bi-F,2,mp-583234_sub_round2highcri2-relax,10,P2/m,Bi|F,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-79.47686904,-3.9738434519999997,-47.03686814,-2.351843407,-3.9738434519999997,-2.351843407,1.5e-06,1.5e-06,0.12918229749999988,0.17493943783333332,False,4.32495476,13.169570190280275,33.71300942554487,89.06210389201611,90.0,90.0,1919.9614274477976,
0.0,2dm-1781,2dm-4500,mp-542495,bottom-up,TaTe2,Ta1 Te2,AB2,Ta-Te,2,mp-542495_sub_round2highcri2-relax,2,P-1,Ta|Te,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-249.2675697,-6.391476146153846,-214.72368724,-5.505735570256411,-6.391476146153846,-5.505735570256411,-2e-07,-2e-07,0.09101929974358924,0.018241058290597856,False,13.290707982572787,13.287999371942272,23.730423613131133,76.06257735317718,86.25103614823915,60.01494078894049,3515.6053304844063,
0.1737000000000002,2dm-1782,,mp-20050,bottom-up,InBi3,Bi3 In1,AB3,Bi-In,2,mp-20050_sub_round2highcri2-relax,164,P-3m1,Bi|In,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.1737000000000002,-2.2499,-2.4236,True,False,-26.58029724,-3.322537155,-10.33208475,-1.29151059375,-3.322537155,-1.29151059375,5e-07,5e-07,0.4044985475,0.2874327012500002,False,9.089205460000002,9.089205793912539,21.198253,90.0,90.0,120.00000463642091,1516.64011854902,
0.12919999999999998,2dm-1783,2dm-5545,mp-30282,bottom-up,Sc2I5,I5 Sc2,A2B5,I-Sc,2,mp-30282_sub_round2highcri2-relax,11,P2_1/m,I|Sc,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.12919999999999998,-1.2824,-1.4116,False,False,-56.36658667,-4.026184762142857,-44.90069552,-3.207192537142857,-4.026184762142857,-3.207192537142857,2.0218255,2.0218255,0.09092169285714302,0,False,3.98070748,16.341326741532995,26.5006095308987,116.61985688319263,90.0,90.0,1541.1342658269732,
0.0,2dm-1784,2dm-3684,mp-28149,bottom-up,Bi9Br2,Bi9 Br2,A2B9,Bi-Br,2,mp-28149_sub_round2highcri2-relax,11,P2_1/m,Bi|Br,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-79.18434451,-3.599288386818182,-45.72705266,-2.0785023936363634,-3.599288386818182,-2.0785023936363634,6.3e-06,6.3e-06,0.09543645000000023,0.07425403333333325,False,4.43731784,13.178853193088395,34.95071362239473,91.12237434348208,90.0,90.0,2043.4822677543234,
0.0875999999999999,2dm-1785,2dm-4253,mp-484,bottom-up,Te3P2,P2 Te3,A2B3,P-Te,2,mp-484_sub_round2highcri2-relax,11,P2_1/m,P|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0875999999999999,-1.4451,-1.5327,False,False,-38.91294821,-3.8912948210000002,-36.22403316,-3.6224033159999998,-3.8912948210000002,-3.6224033159999998,0.0,0.0,0.11037764000000028,0.15622682976190427,False,3.90798042,9.91441800316003,26.242013043014836,93.07056203160947,90.0,90.0,1015.2962850709058,
0.7992000000000001,2dm-1786,2dm-4627,mp-720,bottom-up,AlF,Al1 F1,AB,Al-F,2,mp-720_sub_round2highcri2-relax,57,Pbcm,Al|F,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.7992000000000001,-1.9675,-2.7667,True,False,-34.47218312,-4.30902289,-29.94296027,-3.74287003375,-4.30902289,-3.74287003375,-0.0,-0.0,0.34211979250000013,0.8690151633333336,False,5.71472019,4.90963967,23.094001,90.0,90.0,90.0,647.9533962491082,
1.3131,2dm-1787,2dm-5582,mp-571558,bottom-up,HgI2,Hg1 I2,AB2,Hg-I,2,mp-571558_sub_round2highcri2-relax,147,P-3,Hg|I,147,P-3,-3,trigonal,spglib,-P 3,1.3131,-2.402,-3.7151,False,False,-12.08797083,-1.3431078699999999,-4.63358035,-0.5148422611111111,-1.3431078699999999,-0.5148422611111111,0.0,0.0,0.09078128111111117,0.08655178604166669,False,7.47722714,7.477227462739125,23.168642,90.0,90.0,119.99999858403568,1121.7921145438997,
0.0,2dm-1788,2dm-5281,mp-765921,bottom-up,MnBr4,Br4 Mn1,AB4,Br-Mn,2,mp-765921_sub_round2highcri2-relax,14,P2_1/c,Br|Mn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-36.13782577,-3.613782577,-28.45140094,-2.845140094,-3.613782577,-2.845140094,6.0065198,6.0065198,,0.01152721899999909,False,5.93934426,6.957362177554433,23.09395390379103,93.11302148929185,90.0,90.0,952.8840713093275,
0.0,2dm-1789,2dm-4351,mp-542634,bottom-up,V2Te3,Te3 V2,A2B3,Te-V,2,mp-542634_sub_round2highcri2-static,12,C2/m,Te|V,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-58.42229116,-5.842229116,-45.93449794,-4.593449794,-5.842229116,-4.593449794,-0.4125002,-0.4125002,0.0785990140000008,0,False,3.3537088331590446,10.044130370291946,24.971444428434133,87.74150133123501,90.06353189141215,80.36588539427514,828.6324624782133,
0.0,2dm-1790,2dm-4728,mp-570122,bottom-up,Cr3Se4,Cr3 Se4,A3B4,Cr-Se,2,mp-570122_sub_round2highcri2-static,164,P-3m1,Cr|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-45.93192753,-6.561703932857143,-37.76060165,-5.394371664285714,-6.561703932857143,-5.394371664285714,9.9458577,9.9458577,0.0455178242857146,0.058912128095237826,False,3.660314,3.65992241089275,29.26972902402817,90.2055584969123,90.0,120.00353939044423,339.56298116437324,
2.0968999999999998,2dm-1791,2dm-4063,mp-9889,bottom-up,AlS,Al1 S1,AB,Al-S,2,mp-9889_sub_round2highcri2-relax,164,P-3m1,Al|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.0968999999999998,-1.1447,-3.2416,False,False,-19.22128499,-4.8053212475,-18.41542702,-4.603856755,-4.8053212475,-4.603856755,0.0,0.0,0.05581184500000003,0.015965058611111083,False,3.59579384,3.595793541123198,24.623155,90.0,90.0,119.99999389330469,275.7172190371356,
0.0,2dm-1792,2dm-4500,mp-542495,bottom-up,VSe2,Se2 V1,AB2,Se-V,2,mp-542495_sub_round2highcri2-relax,2,P-1,Se|V,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-235.75066249,-6.044888781794872,-198.01781972,-5.0773799928205126,-6.044888781794872,-5.0773799928205126,2.3888109,2.3888109,0.08520100205128234,0.0029423715384613303,False,12.037321006984694,12.039018846678342,23.732559610488018,75.91718522931258,86.19390203456928,59.97976367183896,2882.1009720774023,
0.3239000000000001,2dm-1793,2dm-4342,mp-554340,bottom-up,CrBr2,Br2 Cr1,AB2,Br-Cr,2,mp-554340_sub_round2highcri2-static,14,P2_1/c,Br|Cr,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.3239000000000001,-2.4468,-2.7707,False,False,-29.59920697,-4.933201161666667,-23.36613465,-3.8943557749999997,-4.933201161666667,-3.8943557749999997,8.0020324,8.0020324,0.08560050833333355,0.08395408537036975,False,3.967428,6.558881771239515,21.51548401329619,104.23149456095028,90.0,90.0,542.6912662067476,
1.0210000000000004,2dm-1794,2dm-4097,mp-667,bottom-up,Ga2S,Ga2 S1,AB2,Ga-S,2,mp-667_sub_round2highcri2-relax,143,P3,Ga|S,143,P3,3,trigonal,spglib,P 3,1.0210000000000004,-2.0618,-3.0828,False,False,-95.41228297,-3.5337882581481486,-51.8893405,-1.921827425925926,-3.5337882581481486,-1.921827425925926,-0.0,-0.0,0.15703654592592597,0.3000309385185185,False,10.93565464000001,10.935654340187831,23.56451,90.0,90.0,120.00000094945719,2440.4988181013227,
0.0,2dm-1795,2dm-5064,mp-570356,bottom-up,Ca5Rh,Ca5 Rh1,AB5,Ca-Rh,2,mp-570356_sub_round2highcri2-relax,26,Pmc2_1,Ca|Rh,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-34.43238304,-2.869365253333333,-13.29088138,-1.1075734483333333,-2.869365253333333,-1.1075734483333333,-0.0001497,-0.0001497,0.28429630083333324,0.16728921500000027,False,6.72961719,7.54379747,25.78836,90.0,90.0,90.0,1309.1942972486588,
0.718,2dm-1796,,mp-20050,bottom-up,AlP3,Al1 P3,AB3,Al-P,2,mp-20050_sub_round2highcri2-static,164,P-3m1,Al|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.718,-2.7809,-3.4989,False,False,-38.94764705,-4.86845588125,-37.80799712,-4.72599964,-4.86845588125,-4.72599964,-0.0,-0.0,0.42906100874999975,0.42874002720238025,False,7.2331180000017286,7.233117822881707,21.19825300000295,90.00001810554149,89.99993858336472,120.00005201419374,960.4650473398099,
0.0,2dm-6419,2dm-3309,mp-1080586,bottom-up,Si4Ir,Ir1 Si4,AB4,Ir-Si,2,mp-1080586_sub_round2highcri2-relax,125,P4/nbm,Ir|Si,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-59.97940091,-5.997940091,-53.96747608,-5.396747608,-5.997940091,-5.396747608,-7.27e-05,-7.27e-05,,0.4457039857499989,False,5.900706572860129,5.900706092860179,22.924308000000106,90.0000100737467,90.00000468163822,89.95765591260506,798.1860228041701,
0.6525000000000001,2dm-1798,2dm-5155,mp-542812,bottom-up,TlTe,Te1 Tl1,AB,Te-Tl,2,mp-542812_sub_round2highcri2-relax,2,P-1,Te|Tl,2,P-1,-1,triclinic,spglib,-P 1,0.6525000000000001,-1.7812,-2.4337,True,False,-33.90349416,-2.8252911800000002,-18.22860169,-1.5190501408333335,-2.8252911800000002,-1.5190501408333335,0.0,0.0,0.12373265333333339,0.16711190937499998,False,4.46505452179489,13.27827675534483,25.58842682196577,79.88128541591358,82.97692380239582,80.33312562855035,1465.5468638366065,
6.7101,2dm-1799,2dm-4009,mp-570922,bottom-up,MgF2,F2 Mg1,AB2,F-Mg,2,mp-570922_sub_round2highcri2-relax,115,P-4m2,F|Mg,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,6.7101,-1.418,-8.1281,False,False,-15.27658892,-5.092196306666667,-11.82695528,-3.9423184266666667,-5.092196306666667,-3.9423184266666667,-0.0,-0.0,0.09287785999999976,0.23684919666666637,False,3.3799048400547074,3.3801103205391994,22.65619100350528,89.99802163803804,90.00039922092071,89.99948468161992,258.8345490583811,
1.3874,2dm-1800,2dm-5155,mp-542812,bottom-up,InTe,In1 Te1,AB,In-Te,2,mp-542812_sub_round2highcri2-relax,2,P-1,In|Te,2,P-1,-1,triclinic,spglib,-P 1,1.3874,-0.9213,-2.3087,False,False,-39.19543169,-3.2662859741666668,-22.33564099,-1.8613034158333335,-3.2662859741666668,-1.8613034158333335,0.0,0.0,0.09048907000000006,0,False,4.337776891105899,12.993165084942317,25.59186196115435,80.19453296712696,83.20574191654866,80.4752897773313,1395.688845786757,
0.0,2dm-1801,2dm-3471,mp-28919,bottom-up,Ti3Te2,Te2 Ti3,A2B3,Te-Ti,2,mp-28919_sub_round2highcri2-relax,123,P4/mmm,Te|Ti,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-32.68888924,-6.537777848,-25.70868847,-5.141737694,-6.537777848,-5.141737694,-1.9e-06,-1.9e-06,0.06982130400000042,0.0753931183333334,False,3.526431062777983,3.5264309627779538,26.086724000000483,89.99998862608987,90.00001888909132,89.9843760540152,324.4070708308695,
0.4902000000000002,2dm-1802,2dm-4138,mp-540922,bottom-up,CrS3,Cr1 S3,AB3,Cr-S,2,mp-540922_sub_round2highcri2-relax,14,P2_1/c,Cr|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.4902000000000002,-2.6447,-3.1349,True,False,-188.03907969,-5.8762212403125,-167.71215702,-5.241004906875,-5.8762212403125,-5.241004906875,24.0081114,24.0081114,0.07729547531249992,0,False,10.1479798,9.958170328942368,24.48309897605217,105.6557407534647,90.0,90.0,2382.357540754008,
0.0,2dm-1803,2dm-5163,mvc-13941,bottom-up,CoCl4,Cl4 Co1,AB4,Cl-Co,2,mvc-13941_sub_round2highcri2-relax,4,P2_1,Cl|Co,4,P2_1,2,monoclinic,spglib,P 2yb,0.0,,,False,True,-31.76511345,-3.176511345,-25.37568384,-2.537568384,-3.176511345,-2.537568384,5.9999633,5.9999633,-0.02838889199999972,0,False,5.798762376417326,6.405155476514504,22.976237625646718,69.01254095453828,89.87253315114626,89.90701710900234,796.7661468463757,
0.40749999999999975,2dm-1804,2dm-3922,mp-27411,bottom-up,AlP5,Al1 P5,AB5,Al-P,2,mp-27411_sub_round2highcri2-relax,26,Pmc2_1,Al|P,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.40749999999999975,-1.7616,-2.1691,True,False,-119.17116381,-4.96546515875,-117.77749989,-4.90739582875,-4.96546515875,-4.90739582875,0.0,0.0,0.12999257291666666,0.36772592418650785,False,6.46178029,11.82803837,26.806861,90.0,90.0,90.0,2048.8533510919933,
0.0,2dm-1805,,mp-20050,bottom-up,TlP3,P3 Tl1,AB3,P-Tl,2,mp-20050_sub_round2highcri2-static,164,P-3m1,P|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-34.7481148,-4.34351435,-29.99140291,-3.74892536375,-4.34351435,-3.74892536375,-9e-06,-9e-06,0.35012388999999944,0.3279323433749992,False,7.63478407580424,7.6775350778716085,21.198185304227437,90.20234992175632,89.98148354280177,119.87393812647827,1077.4443718932353,
0.0,2dm-1806,2dm-4185,mp-765924,bottom-up,Tc2F5,F5 Tc2,A2B5,F-Tc,2,mp-765924_sub_round2highcri2-relax,13,P2/c,F|Tc,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-79.25243786,-5.660888418571429,-62.55533991,-4.468238565,-5.660888418571429,-4.468238565,14.0094503,14.0094503,0.07173581999999978,0.251292896190475,False,4.93341275,5.486801889057392,25.1716824606472,91.77063180008686,90.0,90.0,681.0383426175906,
0.0,2dm-1807,2dm-3549,mp-28117,bottom-up,NbCl3,Cl3 Nb1,AB3,Cl-Nb,2,mp-28117_sub_round2highcri2-relax,162,P-31m,Cl|Nb,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-40.44671107,-5.05583888375,-34.96990367,-4.37123795875,-5.05583888375,-4.37123795875,2.0156586,2.0156586,0.07666295875000007,0.11818382468749977,False,5.8080787944257155,5.807919492614181,22.719179092257757,90.00785091176967,89.99886487400484,119.99658611848811,663.7297559602639,
0.6366999999999998,2dm-1808,2dm-3571,mp-19932,bottom-up,B4Se3,B4 Se3,A3B4,B-Se,2,mp-19932_sub_round2highcri2-static,31,Pmn2_1,B|Se,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.6366999999999998,-2.9138,-3.5505,False,False,-67.56497729,-4.826069806428571,-66.38963587,-4.742116847857143,-4.826069806428571,-4.742116847857143,-0.0,-0.0,,0.48573085179315445,False,3.265083,8.656231244642498,30.194774853664416,90.02724628019237,89.99999430738136,90.0,853.4042906832445,
0.08010000000000028,2dm-1809,2dm-5426,mp-850937,bottom-up,VBr4,Br4 V1,AB4,Br-V,2,mp-850937_sub_round2highcri2-relax,14,P2_1/c,Br|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.08010000000000028,-3.1986,-3.2787,False,False,-76.20812914,-3.810406457,-62.69216179,-3.1346080895,-3.810406457,-3.1346080895,4.0161025,4.0161025,,0,False,6.21499648,9.21040564614133,25.797446634846043,103.56287244267511,90.0,90.0,1435.5330436566344,
0.12849999999999984,2dm-1810,2dm-4511,mp-29652,bottom-up,TaS3,S3 Ta1,AB3,S-Ta,2,mp-29652_sub_round2highcri2-static,11,P2_1/m,S|Ta,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.12849999999999984,-2.5667,-2.6952,False,False,-109.74676705,-6.859172940625,-103.07741413,-6.442338383125,-6.859172940625,-6.442338383125,-0.0,-0.0,0.06654943375000055,0.008334664791667556,False,3.404534,11.452687603037683,27.012983389876357,92.33367242518518,90.0,90.0,1052.3914346000774,
3.8724,2dm-169,2dm-4881,mp-610430,bottom-up,PCl3,Cl3 P1,AB3,Cl-P,2,mp-610430_sub_round2highcri2-static,14,P2_1/c,Cl|P,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.8724,-1.4639,-5.3363,False,False,-54.48187268,-3.4051170425,-49.94498114,-3.12156132125,-3.4051170425,-3.12156132125,0.0,0.0,0.0734618324999996,0.031036217500000074,False,8.255410483437574,9.534776000000054,24.560382222436257,89.99999766525032,109.59994446637249,90.00001260198174,1821.2175556035422,
1.1561,2dm-1811,2dm-4682,mp-569766,bottom-up,TeF,F1 Te1,AB,F-Te,2,mp-569766_sub_round2highcri2-static,12,C2/m,F|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.1561,-2.8531,-4.0092,False,False,-29.08231513,-3.63528939125,-23.54346129,-2.94293266125,-3.63528939125,-2.94293266125,-0.0,-0.0,0.10103687500000014,0.2009068937499996,False,3.925919758942865,7.6666541830989745,25.9128042809256,86.89930520569513,90.09921362918861,104.9940876308051,752.2221599866008,
0.7184,2dm-1812,2dm-3922,mp-27411,bottom-up,TlSb5,Sb5 Tl1,AB5,Sb-Tl,2,mp-27411_sub_round2highcri2-relax,26,Pmc2_1,Sb|Tl,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.7184,-0.8704,-1.5888,True,False,-89.03864996,-3.7099437483333335,-68.57851923,-2.8574383012499998,-3.7099437483333335,-2.8574383012499998,0.0,0.0,0.1307559425,0.12692581543650805,False,7.96601993,14.13889327,26.806861,90.0,90.0,90.0,3019.2756687335686,
0.7262,2dm-1813,2dm-5235,mvc-14464,bottom-up,SnI3,I3 Sn1,AB3,I-Sn,2,mvc-14464_sub_round2highcri2-static,1,P1,I|Sn,1,P1,1,triclinic,spglib,P 1,0.7262,-3.0334,-3.7596,False,False,-19.40153561,-2.42519195125,-12.46653361,-1.55831670125,-2.42519195125,-1.55831670125,-0.0,-0.0,,0.1368684677604164,False,6.506731401683413,7.838625787369174,24.445208812484584,78.9071099871452,75.63153186437317,88.91229666426395,1184.6907970459886,
1.3988999999999994,2dm-1814,2dm-4763,mvc-15980,bottom-up,NF4,F4 N1,AB4,F-N,2,mvc-15980_sub_round2highcri2-static,1,P1,F|N,1,P1,1,triclinic,spglib,P 1,1.3988999999999994,-5.9602,-7.3591,False,False,-34.26228713,-3.4262287129999995,-25.5286807,-2.5528680699999997,-3.4262287129999995,-2.5528680699999997,2.009496,2.009496,0.13656448700000023,0,False,5.3207208854880745,5.422825792799268,22.440852995820393,90.99839995157274,89.63306050817249,93.39894590060338,646.2471364998405,
0.0,2dm-603,2dm-3516,mp-27513,bottom-up,Y7I10,I10 Y7,A7B10,I-Y,2,mp-27513_sub_round2highcri2-static,2,P-1,I|Y,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-79.2864495,-4.663908794117647,-64.15748502,-3.773969707058823,-4.663908794117647,-3.773969707058823,-0.0045832,-0.0045832,0.07682656058823589,0.021087228872548103,False,4.075612454799646,18.25714836451046,26.845455646822497,76.11432911022597,83.40390782930952,83.58082927980341,1918.9710309300601,
0.0,2dm-1815,2dm-4626,mp-850083,bottom-up,Os4S5,Os4 S5,A4B5,Os-S,2,mp-850083_sub_round2highcri2-relax,2,P-1,Os|S,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-130.71748047,-7.262082248333333,-111.57337096,-6.198520608888889,-7.262082248333333,-6.198520608888889,1.47e-05,1.47e-05,,0.32011842,False,8.310973646332599,8.353264347466897,22.535243106237978,91.15769174923685,90.65296590065611,89.68277038792974,1564.038349582285,
3.6685999999999996,2dm-1816,2dm-3664,mp-25643,bottom-up,Ta2O5,O5 Ta2,A2B5,O-Ta,2,mp-25643_sub_round2highcri2-relax,11,P2_1/m,O|Ta,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.6685999999999996,-3.4649,-7.1335,False,False,-133.27048437,-9.519320312142856,-121.32126027,-8.665804305,-9.519320312142856,-8.665804305,0.0,0.0,,0.24666530500000228,False,3.8420711400000003,10.842133356227652,24.974231768570117,89.33276939006365,89.99999995395558,90.00000153826647,1040.2622423752214,
0.04859999999999998,2dm-1817,2dm-5376,mp-765268,bottom-up,Re2F7,F7 Re2,A2B7,F-Re,2,mp-765268_sub_round2highcri2-relax,4,P2_1,F|Re,4,P2_1,2,monoclinic,spglib,P 2yb,0.04859999999999998,-2.928,-2.9766,False,False,-211.82301502,-5.883972639444445,-172.10719807,-4.780755501944444,-5.883972639444445,-4.780755501944444,20.0569639,20.0569639,,0.25656878842592423,False,5.19868847,7.576073646765995,31.326302264171346,98.30514908305517,90.0,90.0,1220.8675113349773,
0.2189000000000001,2dm-6420,2dm-4991,mp-7991,bottom-up,BSb,B1 Sb1,AB,B-Sb,2,mp-7991_sub_round2highcri2-static,187,P-6m2,B|Sb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.2189000000000001,-2.5151,-2.734,True,False,-9.12706237,-4.563531185,-8.38816251,-4.194081255,-4.563531185,-4.194081255,-0.0,-0.0,,0.8396127491666663,False,3.737570000016187,3.7375745340336697,20.000000000000025,89.99999856761414,90.00000286478898,119.99963193418318,241.95880745812002,
0.0,2dm-1819,2dm-4014,mp-765923,bottom-up,Mn2Br7,Br7 Mn2,A2B7,Br-Mn,2,mp-765923_sub_round2highcri2-relax,13,P2/c,Br|Mn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-70.03644286,-3.890913492222222,-55.01752393,-3.0565291072222225,-3.890913492222222,-3.0565291072222225,14.0003205,14.0003205,,0,False,6.288055567063468,12.611836763674887,23.69029,90.0,90.0,101.12191107596075,1843.4485618639903,
2.1702,2dm-1820,,mp-569578,bottom-up,NbCl5,Cl5 Nb1,AB5,Cl-Nb,2,mp-569578_sub_round2highcri2-relax,2,P-1,Cl|Nb,2,P-1,-1,triclinic,spglib,-P 1,2.1702,-2.9998,-5.17,False,False,-52.98015003,-4.4150125025,-45.95353993,-3.829461660833333,-4.4150125025,-3.829461660833333,-0.0,-0.0,0.10282254000000002,0.039325966111110944,False,6.266633612441591,6.600230237122616,30.50128613274682,99.3729132434699,69.85093034700816,64.19937123079103,990.5967039287174,
0.7101000000000001,2dm-1821,2dm-4912,mp-9996,bottom-up,SnSb2,Sb2 Sn1,AB2,Sb-Sn,2,mp-9996_sub_round2highcri2-relax,26,Pmc2_1,Sb|Sn,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.7101000000000001,-0.7473,-1.4574,False,False,-48.58681845,-4.0489015375,-34.68501808,-2.8904181733333334,-4.0489015375,-2.8904181733333334,0.0,0.0,,0.03940512750000025,False,4.338042930348806,11.764774749487389,25.60755546196217,90.1750180250796,90.00134370613824,89.99939313753866,1306.9036105797356,
0.0,2dm-1822,2dm-4185,mp-765924,bottom-up,Re2I5,I5 Re2,A2B5,I-Re,2,mp-765924_sub_round2highcri2-relax,13,P2/c,I|Re,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-55.0897602,-3.9349828714285713,-44.09496238,-3.14964017,-3.9349828714285713,-3.14964017,1.4950716,1.4950716,,0.7691067505555558,False,6.44802333513967,6.911968824441746,25.16270442770254,90.78422127121377,90.00759427689134,90.00190350305402,1121.359848113402,
1.2782999999999998,2dm-1823,2dm-4097,mp-667,bottom-up,Tl2Se,Se1 Tl2,AB2,Se-Tl,2,mp-667_sub_round2highcri2-relax,143,P3,Se|Tl,143,P3,3,trigonal,spglib,P 3,1.2782999999999998,-0.9554,-2.2337,False,False,-83.15054934,-3.0796499755555553,-42.96664597,-1.5913572581481483,-3.0796499755555553,-1.5913572581481483,0.0,0.0,0.12789750703703695,0,False,12.69988586000003,12.699885360163075,23.56451,90.0,90.0,120.00000132684941,3291.460577260201,
0.0,2dm-1824,2dm-5830,mp-569581,bottom-up,Sb2Pt,Pt1 Sb2,AB2,Pt-Sb,2,mp-569581_sub_round2highcri2-relax,164,P-3m1,Pt|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-44.69721929,-4.9663576988888885,-35.73930272,-3.971033635555555,-4.9663576988888885,-3.971033635555555,7.24e-05,7.24e-05,0.26765097111111125,0.28534998611111195,False,7.222524838636385,7.222196677018509,22.860005951544686,90.00407763808012,89.99427584704651,120.00133233740881,1032.6650835424887,
0.0,2dm-1825,2dm-5824,mp-7541,bottom-up,GeSb3,Ge1 Sb3,AB3,Ge-Sb,2,mp-7541_sub_round2highcri2-relax,164,P-3m1,Ge|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-31.58460035,-3.94807504375,-22.77788412,-2.847235515,-3.94807504375,-2.847235515,0.069994,0.069994,0.3513181300000001,0.30343246374999966,False,8.26487681066858,8.264692127280668,21.68016398082946,89.99910625588171,90.00082155564,119.99952674702082,1282.5028243267234,
0.0,2dm-1826,2dm-5516,mp-567510,bottom-up,BaPb2,Ba1 Pb2,AB2,Ba-Pb,2,mp-567510_sub_round2highcri2-static,164,P-3m1,Ba|Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-8.74523758,-2.9150791933333333,-3.24534261,-1.08178087,-2.9150791933333333,-1.08178087,-1.81e-05,-1.81e-05,0.7493532933333333,0.6590617244444443,False,3.5281800000012753,3.5281827911368198,24.445951000000207,90.00000554543094,89.99999296867661,120.00007880425892,263.5354447788244,
0.0,2dm-1827,2dm-4348,mp-568746,bottom-up,As2Pd,As2 Pd1,AB2,As-Pd,2,mp-568746_sub_round2highcri2-static,11,P2_1/m,As|Pd,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-29.26876351,-4.878127251666666,-23.93971014,-3.98995169,-4.878127251666666,-3.98995169,0.0,0.0,0.19237759833333357,0.2731892724999998,False,3.8126850027230152,4.4149450800539976,24.556713071827772,100.86977850688727,90.03534692178789,89.94246809094395,405.9415311451333,
2.9785999999999997,2dm-1828,2dm-4298,mp-510568,bottom-up,Ta2O5,O5 Ta2,A2B5,O-Ta,2,mp-510568_sub_round2highcri2-relax,11,P2_1/m,O|Ta,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.9785999999999997,-3.6534,-6.632,False,False,-134.90361399,-9.635972427857142,-123.68550126,-8.83467866142857,-9.635972427857142,-8.83467866142857,0.0,0.0,,0.13001318928571592,False,3.8333341000000005,6.6798312637565616,27.122948213812396,91.27326692904239,90.00000214474528,90.00000021193797,694.3394046144713,
0.017900000000000027,2dm-1829,2dm-4138,mp-540922,bottom-up,Te3W,Te3 W1,AB3,Te-W,2,mp-540922_sub_round2highcri2-relax,14,P2_1/c,Te|W,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.017900000000000027,-1.1372,-1.1551,True,False,-178.97592479,-5.5929976496875,-153.1139265,-4.784810203125,-5.5929976496875,-4.784810203125,-0.0,-0.0,0.0929275150000004,0.08297335343750056,False,10.95187294,11.294518120869833,24.489089881238787,103.22173744245949,90.0,90.0,2948.908001939044,
0.4637000000000002,2dm-1830,,mp-20050,bottom-up,InSb3,In1 Sb3,AB3,In-Sb,2,mp-20050_sub_round2highcri2-static,164,P-3m1,In|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.4637000000000002,-2.2213,-2.685,True,False,-28.44092657,-3.55511582125,-19.63597303,-2.45449662875,-3.55511582125,-2.45449662875,-0.0,-0.0,0.3948721312500001,0.28547337125000016,False,8.78289700543585,8.78282444859568,21.19825302513891,90.00543619349176,89.99601383912191,120.00024900328675,1416.1250450474558,
0.0,2dm-1831,2dm-5120,mp-30428,bottom-up,MgCu,Cu1 Mg1,AB,Cu-Mg,2,mp-30428_sub_round2highcri2-static,191,P6/mmm,Cu|Mg,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-10.15058719,-2.5376467975,0.38450191,0.0961254775,-2.5376467975,0.0961254775,3.4e-06,3.4e-06,0.33366798249999996,0.4388107766666667,False,4.037241029986443,4.0356476338928555,24.15958901601294,89.99869468850152,89.99720509367047,119.99935955510473,340.8952054911893,
0.3777999999999997,2dm-1832,2dm-4128,mp-863878,bottom-up,TaCl4,Cl4 Ta1,AB4,Cl-Ta,2,mp-863878_sub_round2highcri2-static,14,P2_1/c,Cl|Ta,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.3777999999999997,-3.236,-3.6138,False,False,-101.14722999,-5.0573614995,-89.77586011,-4.4887930055,-5.0573614995,-4.4887930055,-0.0,-0.0,,0.11916375976666682,False,6.047625,11.697409770540016,24.509512688571043,87.76855795760653,90.0,90.0,1732.5260909609583,
2.2554,2dm-6421,2dm-4991,mp-7991,bottom-up,AlP,Al1 P1,AB,Al-P,2,mp-7991_sub_round2highcri2-relax,187,P-6m2,Al|P,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,2.2554,-1.604,-3.8594,False,False,-9.33132777,-4.665663885,-8.84870456,-4.42435228,-4.665663885,-4.42435228,-0.0,-0.0,,0.5235465000000001,False,3.9453191987333454,3.9471074881984727,20.000000000000785,90.000031385267,89.99998725526915,119.99273499585014,269.74506953231855,
2.4135999999999997,2dm-1834,2dm-5217,mp-569224,bottom-up,BiI3,Bi1 I3,AB3,Bi-I,2,mp-569224_sub_round2highcri2-relax,14,P2_1/c,Bi|I,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.4135999999999997,-1.7474,-4.161,False,False,-41.34823307,-2.584264566875,-29.49040044,-1.8431500275,-2.584264566875,-1.8431500275,-0.0,-0.0,0.049912574375000185,0.012608918125000201,False,7.725473119657761,13.04160124,25.191441844588255,90.0,91.75220319472339,90.0,2536.914971217855,
0.0,2dm-6422,2dm-3147,mp-1100795,bottom-up,HfBr3,Br3 Hf1,AB3,Br-Hf,2,mp-1100795_sub_round2highcri2-relax,162,P-31m,Br|Hf,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-39.61190399,-4.95148799875,-34.59110789,-4.32388848625,-4.95148799875,-4.32388848625,1.9873476,1.9873476,,0,False,6.424658910002001,6.424663191989563,23.034941000005286,90.00000533210655,90.00006440542597,120.0000414695594,823.4135228001844,
0.0,2dm-1836,2dm-5120,mp-30428,bottom-up,BeCu,Be1 Cu1,AB,Be-Cu,2,mp-30428_sub_round2highcri2-static,191,P6/mmm,Be|Cu,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-12.36104795,-3.0902619875,-4.13298284,-1.03324571,-3.0902619875,-1.03324571,-1.69e-05,-1.69e-05,,0.9330405075000003,False,3.890121001852899,3.890146742578614,24.159589000012627,90.00002351844998,89.99988654077124,120.00332575971896,316.6173519979756,
0.0,2dm-1837,,mp-22116,bottom-up,EuC2,C2 Eu1,AB2,C-Eu,2,mp-22116_sub_round2highcri2-static,12,C2/m,C|Eu,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-26.54658702,-8.84886234,-23.43050239,-7.810167463333333,-8.84886234,-7.810167463333333,7.3040806,7.3040806,,0.7792822699999995,False,2.6860688881123282,5.090172606451572,24.050628031899144,95.41091589687912,92.2789962120801,105.28408937036603,315.0736430308422,
0.4460999999999995,2dm-1838,2dm-5545,mp-30282,bottom-up,Y2F5,F5 Y2,A2B5,F-Y,2,mp-30282_sub_round2highcri2-relax,11,P2_1/m,F|Y,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.4460999999999995,5.0012,4.5551,False,False,-97.11360836,-6.936686311428572,-83.43391589,-5.959565420714285,-6.936686311428572,-5.959565420714285,1.9926801,1.9926801,0.007974237142858165,0.16268161404761816,False,3.646594550000002,8.881978978584211,26.436003005606107,166.325934126343,89.99999968747046,90.0000003325451,202.41256970586167,
0.8113000000000001,2dm-1839,2dm-3743,mp-23313,bottom-up,InN,In1 N1,AB,In-N,2,mp-23313_sub_round2highcri2-static,129,P4/nmm,In|N,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.8113000000000001,-2.5501,-3.3614,False,False,-19.23155782,-4.807889455,-14.07960546,-3.519901365,-4.807889455,-3.519901365,0.0,0.0,0.15332003000000016,0.6340483250000002,False,4.294120000359562,4.294294000268379,23.942319000514946,89.99997948266797,89.99925068753775,90.00128088712574,441.5014799872788,
0.0,2dm-1840,2dm-3743,mp-23313,bottom-up,BiB,B1 Bi1,AB,B-Bi,2,mp-23313_sub_round2highcri2-relax,129,P4/nmm,B|Bi,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-16.74435552,-4.18608888,-13.00043596,-3.25010899,-4.18608888,-3.25010899,8.7e-06,8.7e-06,0.061108037499999934,1.102296884166667,False,3.762988,3.762988,23.942319,90.0,90.0,90.0,339.0251210166452,
0.0,2dm-1841,2dm-5286,mp-604910,bottom-up,MnS,Mn1 S1,AB,Mn-S,2,mp-604910_sub_round2highcri2-static,129,P4/nmm,Mn|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-28.56402243,-7.1410056075,-23.18079753,-5.7951993825,-7.1410056075,-5.7951993825,2.5684674,2.5684674,0.08171473999999979,0.11958559999999974,False,3.5156480186373895,3.5156400186372894,23.119205000000974,90.00000743329797,90.00003116625207,90.0117993016986,285.74765419364815,
1.2329999999999999,2dm-1842,2dm-3403,mp-1443,bottom-up,Sn3Br8,Br8 Sn3,A3B8,Br-Sn,2,mp-1443_sub_round2highcri2-relax,1,P1,Br|Sn,1,P1,1,triclinic,spglib,P 1,1.2329999999999999,-1.6266,-2.8596,True,False,-64.60582389,-2.9366283586363635,-46.64358216,-2.1201628254545457,-2.9366283586363635,-2.1201628254545457,-0.0,-0.0,,0.08372070386363628,False,6.858036587124643,7.194316265476427,33.54225093269634,94.56500174396155,91.61072388467298,83.04533719480035,1637.2639408898237,
1.0757000000000003,2dm-1843,2dm-3922,mp-27411,bottom-up,InP5,In1 P5,AB5,In-P,2,mp-27411_sub_round2highcri2-relax,26,Pmc2_1,In|P,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.0757000000000003,-1.1784,-2.2541,True,False,-118.25798402,-4.927416000833333,-109.30182107,-4.554242544583333,-4.927416000833333,-4.554242544583333,0.0,0.0,0.09332898749999963,0.10625141543650773,False,6.511354800007885,12.154033480337946,26.80686100074711,89.99915430948732,89.99987359714146,89.99987424463619,2121.474183711637,
0.0,2dm-1844,,mp-985707,bottom-up,Sn3Ir,Ir1 Sn3,AB3,Ir-Sn,2,mp-985707_sub_round2highcri2-relax,127,P4/mbm,Ir|Sn,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-83.84385762,-5.24024110125,-49.27015852,-3.0793849075,-5.24024110125,-3.0793849075,-1.7e-06,-1.7e-06,,0.2100165668749998,False,6.3900531654796895,6.390078135416308,25.63583200934085,89.99784266896295,89.99778281277831,90.00419579830704,1046.7863607516786,
0.7223000000000002,2dm-1845,2dm-5781,mp-556516,bottom-up,In2S,In2 S1,AB2,In-S,2,mp-556516_sub_round2highcri2-relax,143,P3,In|S,143,P3,3,trigonal,spglib,P 3,0.7223000000000002,-1.3234,-2.0457,True,False,-92.45907113,-3.4244100418518517,-51.8896365,-1.921838388888889,-3.4244100418518517,-1.921838388888889,-0.0,-0.0,0.13341150925925915,0.10759842064814862,False,11.508018940000046,11.508019015245354,23.381968,90.0,90.0,119.99999974545358,2681.716310482543,
0.0,2dm-1846,2dm-5516,mp-567510,bottom-up,BaGe2,Ba1 Ge2,AB2,Ba-Ge,2,mp-567510_sub_round2highcri2-static,164,P-3m1,Ba|Ge,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.03837142,-3.0127904733333337,-2.98736054,-0.9957868466666667,-3.0127904733333337,-0.9957868466666667,4.2e-06,4.2e-06,1.3042798166666665,1.2382181224999997,False,3.270014224481294,3.269994614763303,24.445951164737814,90.01164495309601,89.98841719136048,120.0410257687505,226.2843671970466,
0.0,2dm-1847,2dm-4891,mp-973147,bottom-up,ScBe5,Be5 Sc1,AB5,Be-Sc,2,mp-973147_sub_round2highcri2-static,1,P1,Be|Sc,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-22.20307447,-3.700512411666667,-16.67543974,-2.779239956666667,-3.700512411666667,-2.779239956666667,1.2e-06,1.2e-06,0.304229415,0.6693190583333335,False,2.3428316722908202,4.207274815221131,25.973844531985694,92.86581630836473,79.775577352475,56.279256129945765,206.0866013861271,
2.9327000000000005,2dm-1848,2dm-3966,mp-567471,bottom-up,ZnI2,I2 Zn1,AB2,I-Zn,2,mp-567471_sub_round2highcri2-relax,115,P-4m2,I|Zn,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,2.9327000000000005,-1.5809,-4.5136,True,False,-24.57141106,-2.0476175883333334,-11.22823619,-0.9356863491666667,-2.0476175883333334,-0.9356863491666667,-0.0,-0.0,0.11209701541666672,0.00659106479166649,False,8.378753224803168,8.394451064301318,26.753850002901707,89.99918078902391,90.00147764143813,89.99335618935488,1881.7329341219695,
0.6779999999999999,2dm-1849,2dm-5545,mp-30282,bottom-up,Sc2F5,F5 Sc2,A2B5,F-Sc,2,mp-30282_sub_round2highcri2-relax,11,P2_1/m,F|Sc,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.6779999999999999,-2.001,-2.679,False,False,-94.45737749,-6.746955535,-78.15922154,-5.582801538571429,-6.746955535,-5.582801538571429,1.9973891,1.9973891,,0.1912441773809519,False,3.1547963400002135,11.412315940969291,26.614463862343666,124.82812749214618,89.99996120862184,90.00000861519396,786.5686955709647,
0.0,2dm-1850,2dm-4993,mp-765332,bottom-up,Mn3Br8,Br8 Mn3,A3B8,Br-Mn,2,mp-765332_sub_round2highcri2-relax,12,C2/m,Br|Mn,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-48.19613468,-4.381466789090909,-37.55071652,-3.4137015018181818,-4.381466789090909,-3.4137015018181818,12.9981006,12.9981006,,0,False,7.395327770222653,7.458992730454048,22.141102428743427,87.51062512408048,88.08103920714555,60.68336538155689,1063.8105308072625,
1.6483999999999996,2dm-1851,2dm-5637,mp-29498,bottom-up,MoF2,F2 Mo1,AB2,F-Mo,2,mp-29498_sub_round2highcri2-relax,127,P4/mbm,F|Mo,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,1.6483999999999996,-4.21,-5.8584,True,False,-186.38879349,-5.1774664858333335,-138.28889119,-3.841358088611111,-5.1774664858333335,-3.841358088611111,43.9986101,43.9986101,,0.7601259186111102,True,11.662236960549158,11.676303150723145,28.92168200045191,89.99936613391716,89.99990935921637,90.00110759150692,3938.317905779077,
0.3208000000000002,2dm-1852,2dm-4023,mp-570325,bottom-up,AuS,Au1 S1,AB,Au-S,2,mp-570325_sub_round2highcri2-static,2,P-1,Au|S,2,P-1,-1,triclinic,spglib,-P 1,0.3208000000000002,-2.3434,-2.6642,False,False,-29.94166752,-3.74270844,-22.58251983,-2.82281497875,-3.74270844,-2.82281497875,-0.0,-0.0,0.0713985100000003,0,False,3.564241586617131,6.374429621263459,25.30146922047052,78.92450453017254,83.49725305310889,73.7934724495115,540.6391975772833,
0.0,2dm-6423,2dm-3147,mp-1100795,bottom-up,ZrBr3,Br3 Zr1,AB3,Br-Zr,2,mp-1100795_sub_round2highcri2-relax,162,P-31m,Br|Zr,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-37.43361936,-4.67920242,-32.19837482,-4.0247968525,-4.67920242,-4.0247968525,2.0004382,2.0004382,,0.08530041374999975,False,6.509546,6.509545824107317,23.034941,90.0,90.0,120.00000089383857,845.3160614672089,
0.3380000000000001,2dm-1854,2dm-5639,mp-583234,bottom-up,IN4,I1 N4,AB4,I-N,2,mp-583234_sub_round2highcri2-relax,10,P2/m,I|N,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.3380000000000001,-2.9483,-3.2863,False,False,-132.58145366,-6.6290726829999995,-127.40037673,-6.3700188365,-6.6290726829999995,-6.3700188365,2.0079534,2.0079534,,0.07781435304800066,False,4.27847354000006,9.532629861659732,33.9875316497937,79.79842194246562,89.99998671749722,89.99998500950849,1364.270461344535,
0.0,2dm-1855,2dm-5866,mp-1371,bottom-up,PdC3,C3 Pd1,AB3,C-Pd,2,mp-1371_sub_round2highcri2-relax,1,P1,C|Pd,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-111.2873293,-6.95545808125,-103.94644855,-6.496653034375,-6.95545808125,-6.496653034375,-8e-07,-8e-07,,1.258362940625001,False,5.534237046402721,5.00708668204062,26.27698731331778,100.84306140437664,81.42663570513437,74.77223364903496,674.7312403779626,
0.4006999999999996,2dm-1856,2dm-3805,mp-28214,bottom-up,TiF3,F3 Ti1,AB3,F-Ti,2,mp-28214_sub_round2highcri2-relax,2,P-1,F|Ti,2,P-1,-1,triclinic,spglib,-P 1,0.4006999999999996,-3.6478,-4.0485,True,False,-52.56385657,-6.57048207125,-43.53198722,-5.4414984025,-6.57048207125,-5.4414984025,-0.0,-0.0,0.04420976749999994,0.1608392887500001,False,5.0620615477440385,5.211515981034018,23.573881084466283,67.13155467827465,61.96960950333497,58.94089820380407,461.3832965163205,
0.7487999999999997,2dm-1857,,mp-20050,bottom-up,GaP3,Ga1 P3,AB3,Ga-P,2,mp-20050_sub_round2highcri2-relax,164,P-3m1,Ga|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.7487999999999997,-2.9927,-3.7415,False,False,-37.52667509,-4.69083438625,-32.17374492,-4.021718115,-4.69083438625,-4.021718115,0.0,0.0,0.3243709587500003,0.3265779347023816,False,7.19940263000922,7.1994020100078835,21.198253000025904,89.99982949290295,90.00013275527483,120.00013398322392,951.5311359508372,
0.0,2dm-1858,,mp-985707,bottom-up,CoSi3,Co1 Si3,AB3,Co-Si,2,mp-985707_sub_round2highcri2-relax,90,P42_12,Co|Si,90,P42_12,422,tetragonal,spglib,P 4ab 2ab,0.0,,,False,True,-93.40504454,-5.83781528375,-82.53785932,-5.1586162075,-5.83781528375,-5.1586162075,1.43e-05,1.43e-05,0.2803468809375005,0.36202910874999894,False,5.439006898214117,5.440106805642919,25.635831595848718,89.99776236221096,89.99991097942772,89.96091271792521,758.5327641997303,
1.6025999999999998,2dm-1859,,mp-684690,bottom-up,Sc2S3,S3 Sc2,A2B3,S-Sc,2,mp-684690_sub_round2highcri2-relax,1,P1,S|Sc,1,P1,1,triclinic,spglib,P 1,1.6025999999999998,-2.3948,-3.9974,False,False,-66.64058957,-6.664058957,-58.35456749,-5.835456749,-6.664058957,-5.835456749,-0.0,-0.0,0.3509116030000001,0.26310589549999985,False,6.433576574976283,6.667832159401211,21.267938616993455,96.5198478116238,100.0632179398302,74.7698077465421,864.5657369241899,
3.7363000000000004,2dm-1860,2dm-3728,mp-28013,bottom-up,MnF2,F2 Mn1,AB2,F-Mn,2,mp-28013_sub_round2highcri2-static,164,P-3m1,F|Mn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.7363000000000004,-2.2468,-5.9831,True,False,-19.0110229,-6.337007633333333,-14.48001112,-4.826670373333333,-6.337007633333333,-4.826670373333333,4.999926,4.999926,0.056196299999999866,0.09015683666666607,True,3.333614006957164,3.333603370387965,23.320294042595435,90.0061784437638,89.99424523684425,120.00478497192516,224.42588538924144,
0.04349999999999987,2dm-1861,2dm-3519,mp-2173,bottom-up,Bi2O5,Bi2 O5,A2B5,Bi-O,2,mp-2173_sub_round2highcri2-static,31,Pmn2_1,Bi|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.04349999999999987,-5.1721,-5.2156,True,False,-68.50142823,-4.892959159285715,-55.350696,-3.9536211428571426,-4.892959159285715,-3.9536211428571426,0.0,0.0,,0.5076257705357134,False,6.133484115709846,6.148235207517276,25.59616853666802,89.97814750089681,90.00930135537955,89.97995003955793,965.2340094949636,
0.0,2dm-1862,2dm-3665,mp-1892,bottom-up,Mg2N,Mg2 N1,AB2,Mg-N,2,mp-1892_sub_round2highcri2-relax,164,P-3m1,Mg|N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-12.33733058,-4.112443526666667,-8.787362,-2.9291206666666665,-4.112443526666667,-2.9291206666666665,2.56e-05,2.56e-05,0.23618270000000008,0.35990082854166694,False,3.2110033110528216,3.211003359197593,23.01313700945844,90.00284913774439,89.99716338088986,120.00077014117137,205.48711603571033,
0.0,2dm-1863,,mp-985707,bottom-up,CoPb3,Co1 Pb3,AB3,Co-Pb,2,mp-985707_sub_round2highcri2-relax,127,P4/mbm,Co|Pb,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-68.10762229,-4.256726393125,-34.90280371,-2.181425231875,-4.256726393125,-2.181425231875,-1.07e-05,-1.07e-05,,0.3070673718750001,False,6.50830322050946,6.509713560148332,25.635832001114398,89.99930969299278,89.99969260238795,89.93957389090905,1086.1175541151122,
0.0,2dm-1864,2dm-3775,mp-557835,bottom-up,AlF,Al1 F1,AB,Al-F,2,mp-557835_sub_round2highcri2-relax,99,P4mm,Al|F,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,,,-7.05997454,-3.52998727,,-3.52998727,-2.39e-05,-2.39e-05,0.42802729000000017,,False,2.953768076427062,2.9537681664270035,22.48503400000043,89.99999850842389,89.99997756281438,89.97760129427184,196.1761980501693,
0.6545000000000001,2dm-1865,,mp-20050,bottom-up,InAs3,As3 In1,AB3,As-In,2,mp-20050_sub_round2highcri2-static,164,P-3m1,As|In,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6545000000000001,-2.5776,-3.2321,False,False,-32.16415136,-4.02051892,-25.27276453,-3.15909556625,-4.02051892,-3.15909556625,0.0,0.0,0.3826696100000002,0.2772724275000007,False,8.00079300052076,8.000769870924422,21.19825300025436,90.00040120169879,89.999457585853,120.00128125999535,1175.140810296908,
0.0,2dm-1866,2dm-4253,mp-484,bottom-up,Te3N2,N2 Te3,A2B3,N-Te,2,mp-484_sub_round2highcri2-relax,11,P2_1/m,N|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-43.1133584,-4.31133584,-39.92405266,-3.992405266,-4.31133584,-3.992405266,-5.31e-05,-5.31e-05,0.1454924529999997,0.7551021130480002,False,3.099190291530258,10.054218694536099,26.29047864395739,91.9297062768261,90.0521721116415,89.82884710401396,818.7411548544895,
0.0,2dm-1867,2dm-4972,mp-570136,bottom-up,CuF,Cu1 F1,AB,Cu-F,2,mp-570136_sub_round2highcri2-relax,164,P-3m1,Cu|F,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.54303339,-3.8857583475,-7.0571877,-1.764296925,-3.8857583475,-1.764296925,0.2743335,0.2743335,,0.23538140375000038,False,2.9287516773454567,2.9225350935365286,23.814547247181956,89.97819993568157,89.9582715126628,120.19128293604588,176.18731526462093,
0.0,2dm-1868,2dm-3758,mp-2294,bottom-up,B3Ir,B3 Ir1,AB3,B-Ir,2,mp-2294_sub_round2highcri2-relax,187,P-6m2,B|Ir,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-21.67607566,-5.419018915,-20.18956412,-5.04739103,-5.419018915,-5.04739103,1.21e-05,1.21e-05,0.9837244524999997,1.8058327524999997,False,3.5093373100001393,3.5093373333862763,25.130912000000077,90.00000788164122,89.99999218298441,119.9999683641953,268.03360637458366,
0.0,2dm-1869,2dm-4301,mp-562100,bottom-up,NbTe3,Nb1 Te3,AB3,Nb-Te,2,mp-562100_sub_round2highcri2-relax,2,P-1,Nb|Te,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-82.76618118,-5.17288632375,-70.31029641,-4.394393525625,-5.17288632375,-4.394393525625,2.69e-05,2.69e-05,,0.08817057874999978,False,6.038363394461386,7.342329493530065,26.333746948532742,90.34473268134111,82.40936419548977,89.95032350037783,1157.2704645618217,
0.12740000000000018,2dm-1870,2dm-5426,mp-850937,bottom-up,NbF4,F4 Nb1,AB4,F-Nb,2,mp-850937_sub_round2highcri2-relax,14,P2_1/c,F|Nb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.12740000000000018,-3.4425,-3.5699,False,False,-126.94700471,-6.3473502355,-105.49300352,-5.274650176,-6.3473502355,-5.274650176,4.000511,4.000511,0.04377841600000032,0.08846370746666565,False,4.840414107684671,7.866947608253947,25.82755585800257,100.9071328471144,90.0095319078191,90.000063961757,965.7281527822324,
0.22020000000000017,2dm-1871,2dm-5497,mp-27772,bottom-up,V3Cl8,Cl8 V3,A3B8,Cl-V,2,mp-27772_sub_round2highcri2-relax,156,P3m1,Cl|V,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.22020000000000017,-2.9242,-3.1444,True,False,-54.94445649,-4.99495059,-45.73809891,-4.158008991818182,-4.99495059,-4.158008991818182,0.9997624,0.9997624,0.06950864909090892,0.036011383636362915,False,6.516935,6.516935386691585,24.052163,90.0,90.0,119.99999296120276,884.6502515846818,
0.0,2dm-1872,2dm-3684,mp-28149,bottom-up,Bi9F2,Bi9 F2,A2B9,Bi-F,2,mp-28149_sub_round2highcri2-relax,11,P2_1/m,Bi|F,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-87.14297055,-3.961044115909091,-51.19206186,-2.326911902727273,-3.961044115909091,-2.326911902727273,1.64e-05,1.64e-05,,0.16496259621212106,False,4.38742252,13.120302458549022,34.941316581058786,92.66894548450036,90.0,90.0,2009.1909797874323,
0.0,2dm-1873,2dm-5824,mp-7541,bottom-up,P3C,C1 P3,AB3,C-P,2,mp-7541_sub_round2highcri2-relax,164,P-3m1,C|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-47.22238809,-5.90279851125,-47.01546109,-5.87693263625,-5.90279851125,-5.87693263625,-0.0123154,-0.0123154,0.1858171500000001,0.45714305830357116,False,6.272216370956636,6.272233218354071,21.680163402037508,89.98478591273084,90.01507353092396,119.98451734104178,738.7612834953875,
0.0,2dm-1874,2dm-5830,mp-569581,bottom-up,As2Pt,As2 Pt1,AB2,As-Pt,2,mp-569581_sub_round2highcri2-static,12,C2/m,As|Pt,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-46.8149504,-5.201661155555556,-39.59650931,-4.3996121455555555,-5.201661155555556,-4.3996121455555555,7.1e-06,7.1e-06,,0.4411382919444442,False,7.324167134362036,6.795244415707576,22.895026042880165,91.56144485009581,85.38024050361122,123.7825883347727,943.7894831632636,
0.5855999999999999,2dm-6424,2dm-4991,mp-7991,bottom-up,InN,In1 N1,AB,In-N,2,mp-7991_sub_round2highcri2-relax,187,P-6m2,In|N,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.5855999999999999,-2.7772,-3.3628,False,False,-10.02504407,-5.012522035,-7.43980128,-3.71990064,-5.012522035,-3.71990064,-0.0,-0.0,,0.429415745,False,3.582492250021204,3.582492433403124,20.000000000128193,89.99964679380278,90.00035539550142,120.00017100597861,222.2953715869246,
0.0,2dm-1876,2dm-5866,mp-1371,bottom-up,Sn3Pt,Pt1 Sn3,AB3,Pt-Sn,2,mp-1371_sub_round2highcri2-relax,127,P4/mbm,Pt|Sn,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-75.22600216,-4.701625135,-41.36213351,-2.585133344375,-4.701625135,-2.585133344375,4.7e-06,4.7e-06,0.17602587000000014,0.1653942268750006,False,6.386238424992721,6.387009571838192,25.862686990425438,90.00036078690013,89.9994494566922,90.07019814491346,1054.91146716115,
1.9628999999999994,2dm-1877,2dm-5582,mp-571558,bottom-up,HgF2,F2 Hg1,AB2,F-Hg,2,mp-571558_sub_round2highcri2-relax,147,P-3,F|Hg,147,P-3,-3,trigonal,spglib,-P 3,1.9628999999999994,-5.2937,-7.2566,True,False,-24.44409685,-2.7160107611111113,-13.38376356,-1.48708484,-2.7160107611111113,-1.48708484,0.0,0.0,0.16071070777777785,0.05827848555555537,False,6.351826842508373,6.351628385880938,23.168642011078582,89.99690781512356,90.0030412569462,119.99996874516313,809.4966912867179,
1.6425,2dm-1878,,mp-684690,bottom-up,Y2Se3,Se3 Y2,A2B3,Se-Y,2,mp-684690_sub_round2highcri2-static,1,P1,Se|Y,1,P1,1,triclinic,spglib,P 1,1.6425,-2.1151,-3.7576,False,False,-63.05273815,-6.3052738150000005,-54.78914237,-5.478914237,-6.3052738150000005,-5.478914237,-0.0,-0.0,0.36939562999999964,0.27445801400000036,False,7.163355989951637,7.409609212902122,22.16863983627383,103.04964390550377,104.28224018471346,75.16189251486281,1085.5314860426204,
0.5305999999999997,2dm-1879,2dm-5824,mp-7541,bottom-up,P3Pb,P3 Pb1,AB3,P-Pb,2,mp-7541_sub_round2highcri2-static,164,P-3m1,P|Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.5305999999999997,-2.334,-2.8646,False,False,-38.49756857,-4.81219607125,-33.90540997,-4.23817624625,-4.81219607125,-4.23817624625,-0.0,-0.0,0.25718028749999977,0.17045506267857125,False,7.266397005518554,7.26642921738628,21.680164026143714,89.99448143669011,90.00430607862883,119.99945267197151,991.3699667449467,
0.7582,2dm-1880,2dm-3796,mp-866066,bottom-up,Tl2S3,S3 Tl2,A2B3,S-Tl,2,mp-866066_sub_round2highcri2-relax,189,P-62m,S|Tl,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,0.7582,-3.486,-4.2442,True,False,-16.65388597,-3.3307771940000004,-11.80356774,-2.360713548,-3.3307771940000004,-2.360713548,0.0,0.0,,0.29535771624999985,False,6.849800940142642,6.849799129082801,20.011829000043935,90.00018477057746,90.00004031561869,119.99927038137612,813.1607253271741,
0.0,2dm-1881,,mp-985707,bottom-up,RhC3,C3 Rh1,AB3,C-Rh,2,mp-985707_sub_round2highcri2-relax,2,P-1,C|Rh,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-122.99520766,-7.68720047875,-114.55850461,-7.159906538125,-7.68720047875,-7.159906538125,-0.0,-0.0,,1.070217160624999,False,5.088906681193681,5.030475366374486,27.286923999414036,66.72172781136658,66.94778722008516,86.37999806323207,586.9550883069415,
0.0,2dm-1882,2dm-3684,mp-28149,bottom-up,N9Cl2,Cl2 N9,A2B9,Cl-N,2,mp-28149_sub_round2highcri2-relax,11,P2_1/m,Cl|N,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-151.78235727,-6.899198057727273,-146.83668163,-6.6743946195454535,-6.899198057727273,-6.6743946195454535,-1.29e-05,-1.29e-05,,0,False,3.269117080000615,9.139881548958883,35.12779926148288,111.9181237451551,89.99992989650666,90.00002513463758,973.7289280809766,
0.0,2dm-6425,2dm-3309,mp-1080586,bottom-up,Ge4Ir,Ge4 Ir1,AB4,Ge-Ir,2,mp-1080586_sub_round2highcri2-relax,125,P4/nbm,Ge|Ir,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-53.7217701,-5.37217701,-30.12096217,-3.012096217,-5.37217701,-3.012096217,-0.0100737,-0.0100737,,0.2747112160000009,False,6.146373220100179,6.146354090040678,22.924308000499458,89.99960077649138,89.99935710384652,89.99988030569959,866.0296058963024,
0.0,2dm-1604,2dm-4448,mp-542449,bottom-up,Sc5I8,I8 Sc5,A5B8,I-Sc,2,mp-542449_sub_round2highcri2-relax,10,P2/m,I|Sc,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-57.31306129,-4.408697022307693,-44.18933819,-3.3991798607692307,-4.408697022307693,-3.3991798607692307,-0.0012641,-0.0012641,0.0774387438461539,0.0010208869846151103,False,3.9099903500037194,14.578408428218312,25.193485114313617,92.1357286187535,89.99989804511345,89.99988263092246,1435.067272531434,
1.2399000000000004,2dm-1884,2dm-3519,mp-2173,bottom-up,Sb2O5,O5 Sb2,A2B5,O-Sb,2,mp-2173_sub_round2highcri2-relax,31,Pmn2_1,O|Sb,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.2399000000000004,-5.3123,-6.5522,True,False,-77.27958115,-5.519970082142857,-68.43006348,-4.887861677142857,-5.519970082142857,-4.887861677142857,-0.0,-0.0,,0.44872945928571273,False,5.874071040083452,8.348679954541074,25.596389134187262,89.96703491622563,90.00071114456479,89.99926106162697,1255.26563459082,
0.0,2dm-1885,2dm-4253,mp-484,bottom-up,Se3N2,N2 Se3,A2B3,N-Se,2,mp-484_sub_round2highcri2-relax,11,P2_1/m,N|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-44.3361788,-4.43361788,-41.86010175,-4.186010175,-4.43361788,-4.186010175,8e-07,8e-07,0.14426807200000002,0.8410706418917506,False,2.838867877837793,9.423516472877422,26.256359415490866,88.87197844226544,90.01336050206568,90.02145887891379,702.2770386160975,
1.4348,2dm-1886,2dm-3968,mp-37036,bottom-up,N2O3,N2 O3,A2B3,N-O,2,mp-37036_sub_round2highcri2-relax,1,P1,N|O,1,P1,1,triclinic,spglib,P 1,1.4348,-3.9772,-5.412,True,False,-31.18833848,-6.237667696,-28.65655444,-5.731310888,-6.237667696,-5.731310888,-0.0,-0.0,,0.2254292137620011,False,3.4369819345303587,5.052889793243231,22.271622267532802,104.37976192303296,96.22087318921676,91.64488358291227,371.83887201098815,
0.5692999999999999,2dm-1887,2dm-5781,mp-556516,bottom-up,B2S,B2 S1,AB2,B-S,2,mp-556516_sub_round2highcri2-relax,1,P1,B|S,1,P1,1,triclinic,spglib,P 1,0.5692999999999999,-1.9355,-2.5048,False,False,-153.72412903,-5.693486260370371,-153.60573235,-5.6891011981481485,-5.693486260370371,-5.6891011981481485,0.0,0.0,-0.09908080592592672,0.37316486402777915,False,8.338282603734491,8.085884355098674,23.541925689213496,97.46017366903595,81.14623817807785,126.30378901089117,1262.413629968167,
2.2432999999999996,2dm-1888,2dm-3966,mp-567471,bottom-up,HgF2,F2 Hg1,AB2,F-Hg,2,mp-567471_sub_round2highcri2-relax,115,P-4m2,F|Hg,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,2.2432999999999996,-5.3898,-7.6331,True,False,-30.95756347,-2.5797969558333333,-15.4802534,-1.2900211166666666,-2.5797969558333333,-1.2900211166666666,0.0,0.0,0.24173592625000007,0.1944922908333333,False,7.517484611256885,7.516190140011741,26.753850004479183,90.0001326892143,89.99790873101307,90.00015305750215,1511.6686045029073,
0.0,2dm-1889,2dm-5724,mp-984703,bottom-up,CeC5,C5 Ce1,AB5,C-Ce,2,mp-984703_sub_round2highcri2-relax,47,Pmmm,C|Ce,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,False,-42.10485669,-7.017476115,-41.17988261,-6.863313768333334,-7.017476115,-6.863313768333334,-0.022893,-0.022893,0.8852853383333334,1.7645926608333324,False,3.291445637593479,4.703590943262083,23.338286000906933,89.99778080297156,90.00272263263352,90.01361747510796,361.31432186544185,
0.0,2dm-1890,,mp-985707,bottom-up,CoGe3,Co1 Ge3,AB3,Co-Ge,2,mp-985707_sub_round2highcri2-relax,127,P4/mbm,Co|Ge,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-81.99518667,-5.124699166875,-44.83592434,-2.80224527125,-5.124699166875,-2.80224527125,2.28e-05,2.28e-05,,0.23333144562500063,False,5.643170590766018,5.643118550519656,25.635831922557166,89.99984178862181,90.00163931573276,90.05196948759573,816.3747988017395,
0.0,2dm-1891,2dm-5639,mp-583234,bottom-up,P4I,I1 P4,AB4,I-P,2,mp-583234_sub_round2highcri2-relax,10,P2/m,I|P,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-91.07043001,-4.5535215005,-90.62891708,-4.531445853999999,-4.5535215005,-4.531445853999999,-1e-07,-1e-07,,0.09335586333333445,False,3.3710291703458957,10.42682007604444,33.929180967490225,99.94331304516021,90.00143634065729,89.99895404955645,1174.667004620457,
1.4085,2dm-1892,2dm-3403,mp-1443,bottom-up,Si3I8,I8 Si3,A3B8,I-Si,2,mp-1443_sub_round2highcri2-relax,1,P1,I|Si,1,P1,1,triclinic,spglib,P 1,1.4085,-0.8672,-2.2757,False,False,-59.77942705,-2.717246684090909,-53.51787932,-2.432630878181818,-2.717246684090909,-2.432630878181818,0.0,0.0,,0.2296646853030304,False,7.183724175320369,8.23302106260805,34.56490976278632,78.45430670040808,94.96820532243815,90.53329562539591,1995.3402426413834,
0.3358,2dm-1893,,mvc-15221,bottom-up,Sb2Te5,Sb2 Te5,A2B5,Sb-Te,2,mvc-15221_sub_round2highcri2-relax,14,P2_1/c,Sb|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.3358,0.2895,-0.0463,True,False,-94.09842873,-3.360658168928571,-81.5164087,-2.9113003107142856,-3.360658168928571,-2.9113003107142856,0.0,0.0,0.09597852107142879,0.8809170167857148,False,8.73048285,7.753488481319074,32.073157952086255,103.38515009757515,90.0,90.0,2112.1109387420133,
0.0,2dm-1894,2dm-5866,mp-1371,bottom-up,Ge3Pd,Ge3 Pd1,AB3,Ge-Pd,2,mp-1371_sub_round2highcri2-relax,127,P4/mbm,Ge|Pd,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-75.4585195,-4.71615746875,-38.13690002,-2.38355625125,-4.71615746875,-2.38355625125,2e-07,2e-07,0.1891003037500001,0.2753199025000006,False,5.793019322658522,5.790469555936701,25.862686926024057,89.99756987171111,89.99442001065067,89.91643487336898,867.5448538160695,
5.1725,2dm-1895,2dm-4881,mp-610430,bottom-up,AsF3,As1 F3,AB3,As-F,2,mp-610430_sub_round2highcri2-static,14,P2_1/c,As|F,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,5.1725,-2.4139,-7.5864,True,False,-75.1204196,-4.695026225,-62.58941236,-3.9118382725,-4.695026225,-3.9118382725,-0.0,-0.0,0.06497109875000007,0.029472927499999635,False,7.500026519546781,7.652243000115849,24.60036113240019,89.99995626378046,113.06243246094488,90.00059617766887,1299.0262840522716,
2.7957,2dm-1896,2dm-3623,mp-27215,bottom-up,CrF2,Cr1 F2,AB2,Cr-F,2,mp-27215_sub_round2highcri2-relax,12,C2/m,Cr|F,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.7957,-1.976,-4.7717,False,False,-18.70259916,-6.2341997199999994,-14.46656544,-4.82218848,-6.2341997199999994,-4.82218848,4.0000752,4.0000752,0.09932251333333308,0.08974548166666807,True,3.1271363350573878,3.5204728086345236,23.141234610731573,95.68813683921914,90.00232793385067,116.37385679920916,226.8432978708483,
2.1104,2dm-1897,2dm-4627,mp-720,bottom-up,InF,F1 In1,AB,F-In,2,mp-720_sub_round2highcri2-relax,57,Pbcm,F|In,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,2.1104,-0.5463,-2.6567,False,False,-31.80178025,-3.97522253125,-19.53211494,-2.4415143675,-3.97522253125,-2.4415143675,-0.0,-0.0,0.07227771875000011,0.005429371249999981,False,4.6986227900069855,5.747086480153981,23.094000650027553,90.00041850037273,90.00018690350457,90.00000847999208,623.6163411063249,
0.0927,2dm-1898,2dm-3922,mp-27411,bottom-up,TlBi5,Bi5 Tl1,AB5,Bi-Tl,2,mp-27411_sub_round2highcri2-relax,26,Pmc2_1,Bi|Tl,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0927,-1.2365,-1.3292,True,False,-82.58931727,-3.4412215529166663,-37.2173008,-1.5507208666666665,-3.4412215529166663,-1.5507208666666665,-0.0,-0.0,,0.20683267180555642,False,8.28258751,14.24572511,26.806861,90.0,90.0,90.0,3162.9807978755002,
0.0,2dm-1899,2dm-4073,mp-974434,bottom-up,FeI4,Fe1 I4,AB4,Fe-I,2,mp-974434_sub_round2highcri2-static,14,P2_1/c,Fe|I,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-29.26068533,-2.926068533,-20.59946828,-2.059946828,-2.926068533,-2.059946828,7.9974036,7.9974036,,0.04137390299999888,False,6.949969706262826,7.305410561693231,23.480616199176314,90.90309155351204,89.92033186614248,90.01310203830933,1192.0175528920831,
0.0,2dm-1900,2dm-4627,mp-720,bottom-up,BF,B1 F1,AB,B-F,2,mp-720_sub_round2highcri2-static,57,Pbcm,B|F,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.0,,,False,True,-43.98980958,-5.4987261975,-40.53373402,-5.0667167525,-5.4987261975,-5.0667167525,1.55e-05,1.55e-05,0.1991286037500002,0.6380769192361111,False,3.1544730109032475,5.561707894598025,23.09398990179451,90.03943610582786,89.99986629789096,90.07049614789766,405.1665016837901,
0.0,2dm-1901,2dm-3497,mp-22693,bottom-up,CrTe2,Cr1 Te2,AB2,Cr-Te,2,mp-22693_sub_round2highcri2-relax,11,P2_1/m,Cr|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-32.82165626,-5.470276043333333,-26.04810493,-4.3413508216666665,-5.470276043333333,-4.3413508216666665,4.685513,4.685513,,0.028281185000000875,False,3.7276178618130564,6.372067539013946,24.19321542366416,88.5423218192034,89.99971416252924,90.0192933069071,574.4665645196097,
0.0,2dm-1902,2dm-4793,mvc-14582,bottom-up,MoI4,I4 Mo1,AB4,I-Mo,2,mvc-14582_sub_round2highcri2-relax,2,P-1,I|Mo,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-34.86491185,-3.4864911849999998,-28.12924599,-2.812924599,-3.4864911849999998,-2.812924599,3.9995095,3.9995095,,0,False,6.316604826892867,7.815223269581774,23.603823763513073,116.68075670745182,94.0813851164483,90.07809647041003,1037.7824157357336,
0.0,2dm-1903,2dm-4301,mp-562100,bottom-up,VTe3,Te3 V1,AB3,Te-V,2,mp-562100_sub_round2highcri2-relax,2,P-1,Te|V,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-76.71447567,-4.794654729375,-62.22576492,-3.8891103075,-4.794654729375,-3.8891103075,3.191812,3.191812,,0.07483647312499997,False,6.17247385943781,7.178377772672561,26.3429496706062,90.250981344223,87.85285940809274,90.04206062051516,1166.381739232615,
3.5316,2dm-1904,2dm-3779,mp-1582,bottom-up,Sb2O3,O3 Sb2,A2B3,O-Sb,2,mp-1582_sub_round2highcri2-static,31,Pmn2_1,O|Sb,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,3.5316,1.0322,-2.4994,False,False,-59.45924778,-5.945924778,-54.28049435,-5.428049435,-5.945924778,-5.428049435,0.0,0.0,,0.011689061500000264,False,4.2187093789231325,5.735687735073973,23.93501704133377,90.00675316760936,89.99991805465558,89.7590841429315,579.155261964057,
0.0,2dm-1905,2dm-5133,mp-571033,bottom-up,NiS,Ni1 S1,AB,Ni-S,2,mp-571033_sub_round2highcri2-static,129,P4/nmm,Ni|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-20.96352242,-5.240880605,-14.21024519,-3.5525612975,-5.240880605,-3.5525612975,-3.2e-05,-3.2e-05,0.10543923,0.0863909822916673,False,3.7667850044987965,3.7666930044942606,22.999467000027693,89.99996735484666,90.00017845514444,89.99440236056815,326.3238587606328,
0.0,2dm-1906,2dm-5163,mvc-13941,bottom-up,CoBr4,Br4 Co1,AB4,Br-Co,2,mvc-13941_sub_round2highcri2-relax,14,P2_1/c,Br|Co,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-28.74881171,-2.8748811709999997,-22.57764085,-2.2577640850000003,-2.8748811709999997,-2.2577640850000003,-0.0021341,-0.0021341,,0.02413305299999946,False,5.9981536742128405,6.304356688712844,23.09084148160124,66.88863058184636,90.11043824383255,89.95275289470898,803.0886040461116,
0.028200000000000003,2dm-1907,2dm-4014,mp-765923,bottom-up,Re2I7,I7 Re2,A2B7,I-Re,2,mp-765923_sub_round2highcri2-relax,7,Pc,I|Re,7,Pc,m,monoclinic,spglib,P -2yc,0.028200000000000003,-2.7908,-2.819,False,False,-69.56043048,-3.8644683599999996,-56.4484865,-3.1360270277777778,-3.8644683599999996,-3.1360270277777778,-4e-06,-4e-06,,0.14174502074074047,False,8.246809723951541,11.956042851860808,23.689984733972853,90.02430737711313,89.98183711304728,101.6316167676318,2287.8455809990537,
0.0,2dm-1908,2dm-5866,mp-1371,bottom-up,NiPb3,Ni1 Pb3,AB3,Ni-Pb,2,mp-1371_sub_round2highcri2-relax,127,P4/mbm,Ni|Pb,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-65.02283894,-4.06392743375,-26.8455981,-1.67784988125,-4.06392743375,-1.67784988125,0.2199677,0.2199677,0.1396747412499999,0.16763625875,False,6.543829504100006,6.538724464129639,26.095599000016847,90.00000383908976,89.99987004301127,89.96337455657871,1116.5860401309542,
0.0,2dm-1909,2dm-5258,mp-30527,bottom-up,TaSe3,Se3 Ta1,AB3,Se-Ta,2,mp-30527_sub_round2highcri2-relax,11,P2_1/m,Se|Ta,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-149.29886208,-6.22078592,-135.06739619,-5.6278081745833335,-6.22078592,-5.6278081745833335,2.7e-05,2.7e-05,0.061634185833333355,0.01709838437500011,False,3.5124243500000034,15.801330900731372,27.85606101526017,109.7326331961434,90.00000008609639,89.9999949969563,1455.252800515354,
0.0,2dm-1910,,mp-20050,bottom-up,BP3,B1 P3,AB3,B-P,2,mp-20050_sub_round2highcri2-static,164,P-3m1,B|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-44.3073914,-5.538423925,-44.04987475,-5.50623434375,-5.538423925,-5.50623434375,-0.0168681,-0.0168681,0.15574661249999977,0.39108538845238083,False,6.509966000806303,6.509823866368583,21.1982530006564,89.99989143936301,89.99925665758576,119.99909069531238,778.0054524768198,
0.08699999999999974,2dm-1911,2dm-3549,mp-28117,bottom-up,VI3,I3 V1,AB3,I-V,2,mp-28117_sub_round2highcri2-static,162,P-31m,I|V,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.08699999999999974,-2.7435,-2.8305,False,False,-31.21746885,-3.90218360625,-24.287558,-3.03594475,-3.90218360625,-3.03594475,4.0008999,4.0008999,0.09790035499999972,0,False,6.957366001376528,6.957333261245001,22.71917901307693,89.99834886241638,89.99795085063555,119.99889391216159,952.3920514455086,
0.0,2dm-1912,2dm-5593,mp-22880,bottom-up,FeF2,F2 Fe1,AB2,F-Fe,2,mp-22880_sub_round2highcri2-static,164,P-3m1,F|Fe,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.48724837,-5.162416123333333,-10.76439498,-3.58813166,-5.162416123333333,-3.58813166,4.001313,4.001313,,0.43139477999999976,True,3.177323000476187,3.176861580844844,22.999163267184677,90.01593499502697,89.99823955860602,120.00390629236419,201.04126612060819,
0.0,2dm-1913,,mp-985707,bottom-up,Sn3Rh,Rh1 Sn3,AB3,Rh-Sn,2,mp-985707_sub_round2highcri2-relax,127,P4/mbm,Rh|Sn,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-79.8549566,-4.9909347875,-43.03966798,-2.68997924875,-4.9909347875,-2.68997924875,-1.47e-05,-1.47e-05,0.22895882750000007,0.16381304062500046,False,6.370842616366272,6.36944038285924,25.635832005468487,90.00043915911233,89.99766416821215,89.94207084768334,1040.2682608656835,
0.14480000000000004,2dm-1914,2dm-4745,mp-971684,bottom-up,P4C3,C3 P4,A3B4,C-P,2,mp-971684_sub_round2highcri2-relax,187,P-6m2,C|P,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.14480000000000004,-2.7645,-2.9093,False,False,-88.47709727,-6.3197926621428575,-88.08292065,-6.291637189285715,-6.3197926621428575,-6.291637189285715,-0.0,-0.0,,0.7221204343027203,False,9.021634233064036,9.021636473526792,20.000000004334495,90.00207466117753,89.99792121940254,120.00408855603636,1409.6564139197185,
0.28729999999999994,2dm-1915,2dm-3786,mp-27678,bottom-up,La2Cl3,Cl3 La2,A2B3,Cl-La,2,mp-27678_sub_round2highcri2-relax,12,C2/m,Cl|La,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.28729999999999994,-0.4429,-0.7302,False,False,-49.57345567,-4.957345567,-43.08341345,-4.3083413450000005,-4.957345567,-4.3083413450000005,0.0,0.0,,0.05363150499999936,False,4.109289286622867,10.162447834997877,25.499526817083108,106.83598866513941,90.003788197678,101.63231203100794,996.3522029004229,
0.37949999999999995,2dm-1916,,mvc-15221,bottom-up,S5N2,N2 S5,A2B5,N-S,2,mvc-15221_sub_round2highcri2-relax,4,P2_1,N|S,4,P2_1,2,monoclinic,spglib,P 2yb,0.37949999999999995,-1.2969,-1.6764,True,False,-134.4515343,-4.801840510714285,-131.93742121,-4.7120507575,-4.801840510714285,-4.7120507575,-0.0,-0.0,,0.06435055906250042,False,7.504050951031971,6.062281438779661,32.593635631265734,80.44379839748349,89.95530650128501,89.89071493026263,1462.160431485762,
0.0,2dm-1917,2dm-3525,mp-20662,bottom-up,NiGe4,Ge4 Ni1,AB4,Ge-Ni,2,mp-20662_sub_round2highcri2-relax,125,P4/nbm,Ge|Ni,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-47.1184557,-4.7118455699999995,-20.76029833,-2.076029833,-4.7118455699999995,-2.076029833,1.03e-05,1.03e-05,0.22576216299999974,0.26435936850000097,False,5.916950443972561,5.933098268197781,22.903963000353237,90.0004781211705,90.00041783013008,90.03429355674585,804.0629095108019,
0.0,2dm-1918,2dm-4745,mp-971684,bottom-up,Si3P4,P4 Si3,A3B4,P-Si,2,mp-971684_sub_round2highcri2-relax,38,Amm2,P|Si,38,Amm2,mm2,orthorhombic,spglib,A 2 -2,0.0,,,False,True,-67.20947812,-4.800677008571428,-64.9875404,-4.641967171428571,-4.800677008571428,-4.641967171428571,3.4e-06,3.4e-06,,0.7580655596428585,False,10.072451905965728,10.072434124284817,20.00000088444623,90.02192712932974,89.97807015955148,118.18062293245303,1788.5611912113557,
0.0,2dm-1919,2dm-4185,mp-765924,bottom-up,Tc2I5,I5 Tc2,A2B5,I-Tc,2,mp-765924_sub_round2highcri2-relax,13,P2/c,I|Tc,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-51.44911799,-3.674936999285714,-40.31244599,-2.879460427857143,-3.674936999285714,-2.879460427857143,2.2981514,2.2981514,,0.36967013214285727,False,6.4387983961587825,6.929495015908194,25.157913588621913,91.42932869651075,89.98521398922647,89.88989742345248,1122.1348802264936,
0.0,2dm-1920,2dm-4745,mp-971684,bottom-up,Si3N4,N4 Si3,A3B4,N-Si,2,mp-971684_sub_round2highcri2-relax,38,Amm2,N|Si,38,Amm2,mm2,orthorhombic,spglib,A 2 -2,0.0,,,False,True,-96.26203336,-6.875859525714286,-93.12229606,-6.651592575714285,-6.875859525714286,-6.651592575714285,0.0,0.0,,1.3059421749999993,False,8.461753434844821,8.461995980537292,20.000000067079448,89.99457299019457,90.00655236825337,123.18604774326143,1198.4930270987327,
0.0,2dm-1921,2dm-4763,mvc-15980,bottom-up,PI4,I4 P1,AB4,I-P,2,mvc-15980_sub_round2highcri2-relax,2,P-1,I|P,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-22.60020652,-2.260020652,-19.93358595,-1.9933585950000001,-2.260020652,-1.9933585950000001,2.1e-06,2.1e-06,0.10557571199999982,0.083922732,False,6.42331139694391,8.045620467771307,25.277268613017455,116.00773666128504,127.74050833863434,64.05291976568112,901.7379297807636,
0.0,2dm-1922,2dm-3059,mp-11493,bottom-up,LuC2,C2 Lu1,AB2,C-Lu,2,mp-11493_sub_round2highcri2-relax,123,P4/mmm,C|Lu,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-21.53445748,-7.178152493333333,-19.91088684,-6.63696228,-7.178152493333333,-6.63696228,0.0010272,0.0010272,,0.7772093143750007,False,3.3730316708287313,3.373040465136744,23.779510000000617,90.0000819246304,90.00000509023063,89.98251148919222,270.5483261561942,
0.2784,2dm-1923,,mp-684690,bottom-up,Sc2Te3,Sc2 Te3,A2B3,Sc-Te,2,mp-684690_sub_round2highcri2-static,1,P1,Sc|Te,1,P1,1,triclinic,spglib,P 1,0.2784,-1.9459,-2.2243,True,False,-54.77977778,-5.4779777780000005,-43.69596204,-4.369596204,-5.4779777780000005,-4.369596204,-0.0,-0.0,0.24933944799999974,0.18982279150000014,False,7.048256389518971,7.338159366544516,21.514654740450425,88.34058925265633,101.83021495709673,72.13690046677846,1031.573740510137,
0.03550000000000009,2dm-1924,2dm-4502,mvc-13531,bottom-up,WI4,I4 W1,AB4,I-W,2,mvc-13531_sub_round2highcri2-relax,1,P1,I|W,1,P1,1,triclinic,spglib,P 1,0.03550000000000009,-1.8295,-1.865,False,False,-36.35563731,-3.635563731,-29.93122416,-2.993122416,-3.635563731,-2.993122416,4.0094324,4.0094324,,0.1716088849999995,False,6.806416037910048,7.233707160322914,22.739886467914605,92.9911337413206,93.39606195157104,89.98789373123245,1116.1189550169447,
0.000600000000000156,2dm-1925,2dm-5426,mp-850937,bottom-up,NbI4,I4 Nb1,AB4,I-Nb,2,mp-850937_sub_round2highcri2-relax,14,P2_1/c,I|Nb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.000600000000000156,-1.551,-1.5516,False,True,-72.16691926,-3.608345963,-59.66034433,-2.9830172165,-3.608345963,-2.9830172165,3.9989619,3.9989619,,0.09382626049999843,False,6.978022330242544,10.293746428095394,25.791856476741508,104.05643075226956,89.99855563240688,89.99450457284206,1797.1555538389907,
0.0,2dm-6426,2dm-3309,mp-1080586,bottom-up,Sn4Rh,Rh1 Sn4,AB4,Rh-Sn,2,mp-1080586_sub_round2highcri2-relax,125,P4/nbm,Rh|Sn,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-47.30352465,-4.730352465,-24.00337069,-2.400337069,-4.730352465,-2.400337069,0.0,0.0,,0.19532528650000014,False,6.4931535200011385,6.493155840001051,22.92430800000057,89.99998778803005,89.99997757142178,90.00006406244299,966.5130722836471,
0.05719999999999992,2dm-1927,2dm-5376,mp-765268,bottom-up,Re2Br7,Br7 Re2,A2B7,Br-Re,2,mp-765268_sub_round2highcri2-relax,4,P2_1,Br|Re,4,P2_1,2,monoclinic,spglib,P 2yb,0.05719999999999992,-1.6131,-1.6703,False,False,-147.53328026,-4.0981466738888885,-124.96346999,-3.471207499722222,-4.0981466738888885,-3.471207499722222,12.0013187,12.0013187,,0,False,6.401019609768671,9.428411495925172,31.3990529677652,98.32306279409941,89.98483083610338,90.01071894397948,1875.0195255386802,
0.0,2dm-6427,2dm-3309,mp-1080586,bottom-up,CoSn4,Co1 Sn4,AB4,Co-Sn,2,mp-1080586_sub_round2highcri2-relax,125,P4/nbm,Co|Sn,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-44.63369217,-4.463369217,-22.04076474,-2.204076474,-4.463369217,-2.204076474,5.48e-05,5.48e-05,,0.20805231724999995,False,6.317952400219055,6.3179355102516865,22.924308000159506,89.99960095603684,90.00015291842352,89.99905812111989,915.056210403667,
0.0,2dm-1929,2dm-3471,mp-28919,bottom-up,Hf3S2,Hf3 S2,A2B3,Hf-S,2,mp-28919_sub_round2highcri2-static,123,P4/mmm,Hf|S,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-43.61553477,-8.723106953999999,-38.61940483,-7.723880966,-8.723106953999999,-7.723880966,-7e-06,-7e-06,0.10975023400000072,0.0427934220000008,False,3.466973031184119,3.4679310311750724,26.086724000003546,89.99997469679448,90.00006160380914,89.98463278637698,313.6464980775737,
0.032099999999999795,2dm-1930,2dm-4348,mp-568746,bottom-up,PdN2,N2 Pd1,AB2,N-Pd,2,mp-568746_sub_round2highcri2-static,2,P-1,N|Pd,2,P-1,-1,triclinic,spglib,-P 1,0.032099999999999795,-3.1966,-3.2287,False,False,-40.62538465,-6.7708974416666665,-35.42147352,-5.90357892,-6.7708974416666665,-5.90357892,0.0,0.0,,0.25829006341333294,False,3.655941079260715,7.8364575106397405,25.86392885442407,128.26388199826619,86.07338579753156,117.4850663356952,490.3683204669903,
0.0,2dm-1931,2dm-5830,mp-569581,bottom-up,NiBi2,Bi2 Ni1,AB2,Bi-Ni,2,mp-569581_sub_round2highcri2-relax,164,P-3m1,Bi|Ni,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-39.62754977,-4.403061085555556,-18.57611404,-2.064012671111111,-4.403061085555556,-2.064012671111111,-7.62e-05,-7.62e-05,0.22522627111111104,0.13822231277777774,False,7.076762998689737,7.0500305455528505,22.860067591424976,89.95214727758442,89.41031286861507,120.46759103723396,982.956825061517,
0.0,2dm-1932,2dm-5866,mp-1371,bottom-up,Si3Pd,Pd1 Si3,AB3,Pd-Si,2,mp-1371_sub_round2highcri2-relax,90,P42_12,Pd|Si,90,P42_12,422,tetragonal,spglib,P 4ab 2ab,0.0,,,False,True,-84.56520745,-5.285325465625,-73.68236132,-4.6051475825,-5.285325465625,-4.6051475825,-2e-07,-2e-07,0.1473731893750001,0.3478358637499994,False,5.793602568015061,5.795380772722117,25.86268655551289,89.99855226188825,90.01805353705267,90.07623981501855,868.3681895103871,
0.0,2dm-1933,2dm-5133,mp-571033,bottom-up,NiTe,Ni1 Te1,AB,Ni-Te,2,mp-571033_sub_round2highcri2-static,129,P4/nmm,Ni|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-18.31172779,-4.5779319475,-10.86636159,-2.7165903975,-4.5779319475,-2.7165903975,0.4490163,0.4490163,0.13000155499999977,0.07418154500000007,False,3.60891805943956,3.608974059438638,22.999467000000106,90.00000249027428,90.00000498190495,90.0207976152435,299.556346371864,
0.2985,2dm-1934,2dm-3474,mp-2798,bottom-up,BiPb,Bi1 Pb1,AB,Bi-Pb,2,mp-2798_sub_round2highcri2-relax,12,C2/m,Bi|Pb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.2985,-1.3139,-1.6124,True,False,-42.63125316,-3.55260443,-18.56987162,-1.5474893016666667,-3.55260443,-1.5474893016666667,0.0,0.0,,0.2540481575000002,False,4.615713023762428,13.569064677846631,24.728863405403697,89.75380975773416,89.99722957214829,99.76220202445394,1526.350076787045,
0.38400000000000034,2dm-1935,2dm-3675,mp-27153,bottom-up,UF4,F4 U1,AB4,F-U,2,mp-27153_sub_round2highcri2-relax,12,C2/m,F|U,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.38400000000000034,-3.9715,-4.3555,False,False,-72.89868474,-7.2898684739999995,-62.14360692,-6.2143606920000005,-7.2898684739999995,-6.2143606920000005,4.0000909,4.0000909,,0.07892200666666671,False,5.726671012018287,5.726670877800448,25.18472520133477,88.15103472915715,88.15102880753645,78.60599633567898,808.9454011668896,
0.49049999999999994,2dm-1936,,mp-20050,bottom-up,InN3,In1 N3,AB3,In-N,2,mp-20050_sub_round2highcri2-relax,12,C2/m,In|N,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.49049999999999994,-2.3546,-2.8451,False,False,-49.40454392,-6.17556799,-43.38301615,-5.42287701875,-6.17556799,-5.42287701875,-0.0,-0.0,0.10838136374999952,0.5216369938099996,False,5.678745761445188,5.716786111263542,21.21354469439509,87.21127208940165,89.95867169725314,119.97235215533235,595.6248136651803,
1.7394999999999998,2dm-1937,2dm-3756,mp-21405,bottom-up,BSe,B1 Se1,AB,B-Se,2,mp-21405_sub_round2highcri2-relax,12,C2/m,B|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.7394999999999998,-1.5704,-3.3099,True,False,-20.54115219,-5.1352880475,-19.91891499,-4.9797287475,-5.1352880475,-4.9797287475,-0.0,-0.0,0.057935803749999515,0,False,3.2667763011397453,4.13048267195298,23.454364657055088,72.85285958600294,78.66065952607887,66.48895907181658,276.1763156473044,
0.6590000000000003,2dm-1938,2dm-3403,mp-1443,bottom-up,Pb3Cl8,Cl8 Pb3,A3B8,Cl-Pb,2,mp-1443_sub_round2highcri2-relax,1,P1,Cl|Pb,1,P1,1,triclinic,spglib,P 1,0.6590000000000003,-2.0967,-2.7557,False,False,-69.26401815,-3.148364461363636,-52.84535194,-2.4020614518181818,-3.148364461363636,-2.4020614518181818,2.0001068,2.0001068,,0.115357436818182,False,6.9276649927272755,5.456555448826764,34.319236369172714,108.08604065180198,86.84618598901794,92.46955321053825,1230.8795821605408,
3.3165,2dm-1939,2dm-5235,mvc-14464,bottom-up,CF3,C1 F3,AB3,C-F,2,mvc-14464_sub_round2highcri2-static,1,P1,C|F,1,P1,1,triclinic,spglib,P 1,3.3165,-3.161,-6.4775,False,False,-40.54216513,-5.06777064125,-34.44834861,-4.30604357625,-5.06777064125,-4.30604357625,-0.0,-0.0,,0.3653764732812492,False,4.405336752652855,7.450412554062359,24.138177462728226,98.21419922138398,86.66333414356208,85.11967996123599,779.2914171082119,
1.4087999999999994,2dm-1940,2dm-3796,mp-866066,bottom-up,Ga2Te3,Ga2 Te3,A2B3,Ga-Te,2,mp-866066_sub_round2highcri2-relax,189,P-62m,Ga|Te,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,1.4087999999999994,-2.6089,-4.0177,True,False,-16.142861,-3.2285722,-9.40236454,-1.8804729080000002,-3.2285722,-1.8804729080000002,0.0,0.0,,0.18808653146666643,False,7.275355293357292,7.27555351995594,20.011829022619818,89.98663488620349,90.00745108899821,120.03692373563895,917.0139512313958,
0.6915999999999998,2dm-1942,2dm-3619,mp-17524,bottom-up,SiN2,N2 Si1,AB2,N-Si,2,mp-17524_sub_round2highcri2-relax,26,Pmc2_1,N|Si,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.6915999999999998,-3.8542,-4.5458,False,False,-88.78560544,-7.398800453333333,-86.61348948,-7.21779079,-7.398800453333333,-7.21779079,-0.0,-0.0,0.06488996250000056,0.7320391333599989,False,2.814846270000627,9.477794861421382,26.149775003935428,90.00198558773589,90.00007527689525,90.00001336624032,697.6377006930638,
0.0,2dm-1943,2dm-5830,mp-569581,bottom-up,P2Pt,P2 Pt1,AB2,P-Pt,2,mp-569581_sub_round2highcri2-static,12,C2/m,P|Pt,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-50.52525377,-5.613917085555555,-44.9308828,-4.992320311111111,-5.613917085555555,-4.992320311111111,-1.23e-05,-1.23e-05,,0.7004972277777783,False,6.4787536261679985,6.478835598827771,22.894992473623766,92.5543503457955,92.6025423183292,113.91924171803639,875.4829096594698,
0.0,2dm-1944,2dm-5866,mp-1371,bottom-up,PdPb3,Pb3 Pd1,AB3,Pb-Pd,2,mp-1371_sub_round2highcri2-relax,127,P4/mbm,Pb|Pd,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-66.04472231,-4.127795144375,-32.49644018,-2.03102751125,-4.127795144375,-2.03102751125,1.6e-06,1.6e-06,0.16264393062499982,0.1097500231250006,False,6.712990650400272,6.705205479725134,25.862687057068232,90.00450909536343,89.9939104932406,89.15364337718829,1164.0037797120324,
0.0,2dm-1945,2dm-5639,mp-583234,bottom-up,P4Br,Br1 P4,AB4,Br-P,2,mp-583234_sub_round2highcri2-relax,10,P2/m,Br|P,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-92.62124188,-4.631062094,-92.36506864,-4.618253432,-4.631062094,-4.618253432,-0.0076789,-0.0076789,0.058361715499999356,0.12323082556349174,False,3.403036890068463,10.408985668587414,33.81252679600741,96.63296689621107,89.98337847501732,90.01235934325946,1189.6958107262858,
0.0,2dm-1946,2dm-3587,mp-1662,bottom-up,AuS2,Au1 S2,AB2,Au-S,2,mp-1662_sub_round2highcri2-static,164,P-3m1,Au|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.42248144,-3.47416048,-8.53448458,-2.8448281933333335,-3.47416048,-2.8448281933333335,1.56e-05,1.56e-05,0.24596332666666632,0.07287727130208355,False,3.638459,3.613662826980542,23.00983930039082,89.98428803251927,90.0,120.2272375859867,261.402840168414,
0.4758000000000002,2dm-1947,,mvc-15221,bottom-up,Bi2S5,Bi2 S5,A2B5,Bi-S,2,mvc-15221_sub_round2highcri2-relax,14,P2_1/c,Bi|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.4758000000000002,-1.7006,-2.1764,False,False,-116.02066322,-4.143595115,-100.8965214,-3.6034471928571428,-4.143595115,-3.6034471928571428,-0.0,-0.0,0.05150007642857135,0.045959008705357185,False,9.108558895125137,6.548004768284225,32.15880734289038,100.34206921720707,90.00622045515516,90.00597056287081,1886.8825618563192,
0.0,2dm-1948,2dm-4022,mp-604908,bottom-up,CoTe,Co1 Te1,AB,Co-Te,2,mp-604908_sub_round2highcri2-relax,129,P4/nmm,Co|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-20.75513238,-5.188783095,-15.78000437,-3.9450010925,-5.188783095,-3.9450010925,0.1054045,0.1054045,0.12202716999999996,0.08619761499999967,False,3.7421281519323943,3.742127621932397,22.797818000000124,89.99999103614714,89.99999209866877,90.0036826055405,319.24972524266155,
0.9532000000000003,2dm-1949,2dm-5106,mp-570858,bottom-up,AgBr,Ag1 Br1,AB,Ag-Br,2,mp-570858_sub_round2highcri2-static,51,Pmma,Ag|Br,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.9532000000000003,-2.8884,-3.8416,False,False,-10.00596298,-2.501490745,-4.98194819,-1.2454870475,-2.501490745,-1.2454870475,0.0,0.0,0.1170211375000001,0.10043978500000028,False,3.8298400000048303,3.929824000000636,23.042555000028752,89.99993851579492,90.00017430383109,89.99997045995546,346.80421256839566,
0.0005999999999999339,2dm-1950,2dm-4014,mp-765923,bottom-up,Tc2I7,I7 Tc2,A2B7,I-Tc,2,mp-765923_sub_round2highcri2-relax,13,P2/c,I|Tc,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0005999999999999339,-2.6612,-2.6618,False,False,-63.86275414,-3.5479307855555557,-50.6468962,-2.8137164555555554,-3.5479307855555557,-2.8137164555555554,9.9902497,9.9902497,,0,False,6.968834800960792,13.64031747600201,23.69029000066112,90.00062636553605,89.99928590802723,103.6299911265896,2188.511358465064,
0.0,2dm-1951,2dm-5133,mp-571033,bottom-up,PtSe,Pt1 Se1,AB,Pt-Se,2,mp-571033_sub_round2highcri2-static,129,P4/nmm,Pt|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-18.47493774,-4.618734435,-14.39713583,-3.5992839575,-4.618734435,-3.5992839575,0.1547302,0.1547302,0.21332757749999987,0.4839471837499998,False,3.899270013378017,3.899158013378401,22.999467000000084,90.00000498235714,89.9999999995873,90.00949244475642,349.68089967505733,
0.0,2dm-1952,2dm-5426,mp-850937,bottom-up,TaI4,I4 Ta1,AB4,I-Ta,2,mp-850937_sub_round2highcri2-relax,14,P2_1/c,I|Ta,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-78.05772151,-3.9028860754999997,-66.33634158,-3.316817079,-3.9028860754999997,-3.316817079,4.0008279,4.0008279,,0.1467553164687505,False,6.983313347199281,10.259083392699162,25.683757170826023,104.09404063308463,90.0596486641412,90.03180537995783,1784.6540040763716,
0.0,2dm-1953,,mvc-15779,bottom-up,VBr5,Br5 V1,AB5,Br-V,2,mvc-15779_sub_round2highcri2-relax,1,P1,Br|V,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,,,-33.64640244,-2.8038668700000002,,-2.8038668700000002,2.0002136,2.0002136,,,False,7.330178784108879,11.015337859240264,25.802696466129976,137.05929030739028,100.4109951854168,99.52157614482415,1250.582579230142,
0.0,2dm-1954,2dm-4839,mvc-14047,bottom-up,MnTe2,Mn1 Te2,AB2,Mn-Te,2,mvc-14047_sub_round2highcri2-static,164,P-3m1,Mn|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.05503809,-5.351679363333333,-12.47265015,-4.15755005,-5.351679363333333,-4.15755005,2.7582772,2.7582772,0.07012414666666622,0,False,3.741411000206339,3.7413965977674697,22.641327000872433,89.9990217761349,90.00029232652435,120.00130165575098,274.47069247347645,
0.1392000000000002,2dm-1955,2dm-4500,mp-542495,bottom-up,TaS2,S2 Ta1,AB2,S-Ta,2,mp-542495_sub_round2highcri2-relax,2,P-1,S|Ta,2,P-1,-1,triclinic,spglib,-P 1,0.1392000000000002,-2.4276,-2.5668,False,False,-301.78866652,-7.738170936410256,-278.91215445,-7.151593703846154,-7.738170936410256,-7.151593703846154,0.9997359,0.9997359,0.09039795205128254,0.016626560256410627,False,12.217782227130954,12.219750255764461,23.73284956735006,75.38526361993148,86.06783285762874,59.999981103098584,2962.259739363543,
2.2038,2dm-1956,2dm-3403,mp-1443,bottom-up,Sn3Cl8,Cl8 Sn3,A3B8,Cl-Sn,2,mp-1443_sub_round2highcri2-relax,1,P1,Cl|Sn,1,P1,1,triclinic,spglib,P 1,2.2038,-1.1403,-3.3441,True,False,-73.4655609,-3.339343677272727,-55.66028517,-2.5300129622727274,-3.339343677272727,-2.5300129622727274,0.0,0.0,,0.06314004681818197,False,6.372463692791065,6.744815180018915,33.17705087261304,95.61510874591781,93.99263324480614,76.22399404191923,1376.73628675593,
1.2480000000000002,2dm-1957,2dm-3697,mp-23174,bottom-up,ReBr3,Br3 Re1,AB3,Br-Re,2,mp-23174_sub_round2highcri2-relax,164,P-3m1,Br|Re,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2480000000000002,-3.1021,-4.3501,False,False,-113.40896831,-4.725373679583334,-95.42175565,-3.9759064854166666,-4.725373679583334,-3.9759064854166666,0.0,0.0,,0,False,10.682106140043372,10.682098784981186,26.85605800007737,89.9997370182257,90.00020116155878,120.00028313437565,2653.9035634495553,
1.4062999999999999,2dm-1958,2dm-3403,mp-1443,bottom-up,Ge3Br8,Br8 Ge3,A3B8,Br-Ge,2,mp-1443_sub_round2highcri2-relax,1,P1,Br|Ge,1,P1,1,triclinic,spglib,P 1,1.4062999999999999,-2.391,-3.7973,False,False,-65.40226967,-2.9728304395454543,-45.88832074,-2.0858327609090908,-2.9728304395454543,-2.0858327609090908,-0.0,-0.0,,0.07670358227272711,False,6.544294272340644,7.580608360591544,34.41302269200575,86.85808707090055,85.6706537865998,90.32519278757492,1699.7079837517317,
0.0,2dm-1959,,mp-684898,bottom-up,Ag18S11,Ag18 S11,A11B18,Ag-S,2,mp-684898_sub_round2highcri2-relax,1,P1,Ag|S,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-94.856695,-3.2709205172413793,-56.25947595,-1.9399819293103449,-3.2709205172413793,-1.9399819293103449,-1.2e-05,-1.2e-05,,0.05783104178879306,False,4.434202181139248,3.955714617130859,52.59603700877095,92.99689532518775,97.48868517832626,67.02884146496926,842.154171997034,
3.8852,2dm-1960,2dm-3403,mp-1443,bottom-up,Si3F8,F8 Si3,A3B8,F-Si,2,mp-1443_sub_round2highcri2-relax,1,P1,F|Si,1,P1,1,triclinic,spglib,P 1,3.8852,-1.2429,-5.1281,True,False,-119.00991213,-5.4095414604545455,-103.30125121,-4.695511418636364,-5.4095414604545455,-4.695511418636364,-0.0,-0.0,,0.28064509136363736,False,5.173997455059687,9.045762815629743,32.340155957193446,109.42158607908686,92.08770040914794,86.33322008841586,1424.3730350895712,
0.0,2dm-1961,2dm-3684,mp-28149,bottom-up,P9I2,I2 P9,A2B9,I-P,2,mp-28149_sub_round2highcri2-static,11,P2_1/m,I|P,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-101.76947564,-4.625885256363636,-101.41465444,-4.60975702,-4.625885256363636,-4.60975702,-5.6e-06,-5.6e-06,0.02909534727272689,0.08992884093073616,False,3.368917002586143,10.44195108285353,35.20006945614713,81.12320399339394,90.00114294293304,89.99574651747386,1223.4389241975048,
0.6321999999999999,2dm-1962,,mvc-15221,bottom-up,Sb2Se5,Sb2 Se5,A2B5,Sb-Se,2,mvc-15221_sub_round2highcri2-relax,14,P2_1/c,Sb|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.6321999999999999,-1.1324,-1.7646,False,False,-105.54883656,-3.7696013057142856,-95.7423057,-3.419368060714286,-3.7696013057142856,-3.419368060714286,-0.0,-0.0,0.051011915357142446,0.0874054504017856,False,9.458478645144972,6.879875851190909,32.129844841867154,99.81348746222393,89.95080733470604,90.17801982682417,2060.187580364067,
0.0,2dm-1963,2dm-5639,mp-583234,bottom-up,P4F,F1 P4,AB4,F-P,2,mp-583234_sub_round2highcri2-relax,2,P-1,F|P,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-99.68772228,-4.984386114,-96.70580162,-4.835290081,-4.984386114,-4.835290081,-2.7e-06,-2.7e-06,0.1966529139999995,0.33008008284761825,False,2.6339568985540898,8.267200830188456,34.68902065840139,117.27642647502554,108.74940598545084,73.99053561812451,628.2964408862252,
0.2110000000000003,2dm-1964,,mp-27771,bottom-up,Nb3F8,F8 Nb3,A3B8,F-Nb,2,mp-27771_sub_round2highcri2-relax,156,P3m1,F|Nb,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.2110000000000003,-3.481,-3.692,False,False,-73.45342358,-6.677583961818183,-60.88307659,-5.534825144545454,-6.677583961818183,-5.534825144545454,0.9999893,0.9999893,0.049372905000000245,0.17071437580302984,False,5.994626740253997,5.994636765953795,23.75506200061734,89.99990465675616,90.00074870001228,120.00069515525983,739.2796936656728,
0.0,2dm-1965,2dm-4185,mp-765924,bottom-up,Mn2Cl5,Cl5 Mn2,A2B5,Cl-Mn,2,mp-765924_sub_round2highcri2-static,13,P2/c,Cl|Mn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-68.03936165,-4.859954403571429,-54.34796795,-3.8819977107142853,-4.859954403571429,-3.8819977107142853,18.0002583,18.0002583,,0,False,5.734542001406564,6.4649645546790895,25.784640924094195,119.2839452353003,90.00116350241133,89.99763368421746,833.7680066479671,
1.1964000000000001,2dm-1966,2dm-3403,mp-1443,bottom-up,Pb3Br8,Br8 Pb3,A3B8,Br-Pb,2,mp-1443_sub_round2highcri2-relax,1,P1,Br|Pb,1,P1,1,triclinic,spglib,P 1,1.1964000000000001,-1.4457,-2.6421,False,False,-63.04820812,-2.8658276418181816,-46.16783504,-2.098537956363636,-2.8658276418181816,-2.098537956363636,0.0,0.0,,0.0936783999999995,False,5.799928086959296,8.077461372386685,34.019638417683055,86.29513935982553,87.24090206141689,88.75765881188353,1588.3254394624757,
0.0,2dm-1967,2dm-3758,mp-2294,bottom-up,CoB3,B3 Co1,AB3,B-Co,2,mp-2294_sub_round2highcri2-static,187,P-6m2,B|Co,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-18.97820347,-4.7445508675,-17.38410835,-4.3460270875,-4.7445508675,-4.3460270875,2.8e-06,2.8e-06,1.4771555637499993,2.2420095047916666,False,3.2498950130504216,3.249914281346048,25.1309120005683,90.00060824043351,89.99949207553328,119.98983867079016,229.89238092668666,
2.6315,2dm-1968,,mvc-15779,bottom-up,VF5,F5 V1,AB5,F-V,2,mvc-15779_sub_round2highcri2-relax,2,P-1,F|V,2,P-1,-1,triclinic,spglib,-P 1,2.6315,-6.0028,-8.6343,False,False,,,-48.20981375,-4.017484479166667,,-4.017484479166667,2.41e-05,2.41e-05,0.041586833333332685,,True,5.062821375524008,7.139164368585337,23.66057719997403,129.43312544761807,100.50465285664228,74.1743828605585,635.4401897060912,
0.37819999999999965,2dm-1969,2dm-4138,mp-540922,bottom-up,CrSe3,Cr1 Se3,AB3,Cr-Se,2,mp-540922_sub_round2highcri2-relax,14,P2_1/c,Cr|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.37819999999999965,-2.6354,-3.0136,False,False,-171.18266746,-5.349458358125,-145.18130673,-4.5369158353125,-5.349458358125,-4.5369158353125,24.0017313,24.0017313,0.08262038187500043,0.016828209726562626,False,10.592503690068293,10.59860040914795,24.48214887503643,105.38731787171196,90.00034160821104,89.99968529275714,2649.983419021229,
0.0,2dm-6428,2dm-3309,mp-1080586,bottom-up,IrC4,C4 Ir1,AB4,C-Ir,2,mp-1080586_sub_round2highcri2-relax,125,P4/nbm,C|Ir,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-71.03102321,-7.103102321,-68.07024794,-6.807024794,-7.103102321,-6.807024794,-2.64e-05,-2.64e-05,,2.0490406429999997,False,4.526960267697168,4.526967810822059,22.924308000076383,90.00061416141489,90.00040102779711,90.18686613870099,469.794593169549,
0.0,2dm-1971,,mvc-15779,bottom-up,VI5,I5 V1,AB5,I-V,2,mvc-15779_sub_round2highcri2-static,2,P-1,I|V,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,,,-27.74978274,-2.312481895,,-2.312481895,4.0000933,4.0000933,,,False,7.973770275495401,7.896622900950127,24.519365804260598,114.86112028014166,79.50349772854658,119.32339912595181,1220.7745479261048,
0.0,2dm-1972,2dm-5866,mp-1371,bottom-up,NiSn3,Ni1 Sn3,AB3,Ni-Sn,2,mp-1371_sub_round2highcri2-relax,127,P4/mbm,Ni|Sn,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-71.33420998,-4.45838812375,-31.09370665,-1.943356665625,-4.45838812375,-1.943356665625,-9.1e-06,-9.1e-06,0.14346255249999995,0.12346486250000055,False,6.2339514604060255,6.2332411271245345,25.86268702053664,90.00205592035337,89.9893744052122,90.04136893747297,1004.964838768554,
0.0,2dm-1973,2dm-5552,mp-972889,bottom-up,ScC3,C3 Sc1,AB3,C-Sc,2,mp-972889_sub_round2highcri2-relax,187,P-6m2,C|Sc,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-29.55315319,-7.3882882975,-27.56847604,-6.89211901,-7.3882882975,-6.89211901,7.42e-05,7.42e-05,0.5074254624999996,1.3498817465416666,False,4.50815946276409,4.507959028108903,20.000000000406363,90.01818375198854,90.00436662254634,120.0017292176267,351.99156108289,
0.0,2dm-1974,2dm-3922,mp-27411,bottom-up,AlN5,Al1 N5,AB5,Al-N,2,mp-27411_sub_round2highcri2-relax,26,Pmc2_1,Al|N,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-165.35813678,-6.889922365833333,-159.14186153,-6.630910897083333,-6.889922365833333,-6.630910897083333,-0.0085395,-0.0085395,,0.8933652875800009,False,4.340137991034345,12.016108361453949,26.806696935802368,89.99906492904552,89.98875995430836,90.05221159504855,1398.0106813834964,
0.0,2dm-1975,2dm-5830,mp-569581,bottom-up,PtN2,N2 Pt1,AB2,N-Pt,2,mp-569581_sub_round2highcri2-relax,164,P-3m1,N|Pt,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-54.01853116,-6.002059017777778,-47.63673919,-5.292971021111111,-6.002059017777778,-5.292971021111111,0.2312893,0.2312893,0.13346804111111155,1.318532073968889,False,5.602217443005639,5.595969053150879,22.859947727325128,90.03797312525164,89.95161456266779,120.05937691344947,620.2700334712019,
2.2073,2dm-1976,2dm-3549,mp-28117,bottom-up,VF3,F3 V1,AB3,F-V,2,mp-28117_sub_round2highcri2-relax,162,P-31m,F|V,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.2073,-4.3429,-6.5502,False,False,-48.31499128,-6.03937391,-38.2816261,-4.7852032625,-6.03937391,-4.7852032625,4.0000153,4.0000153,0.046567435000000046,0.10320384999999987,True,5.2999375020729,5.299947510674174,22.719179014039685,90.0027186677741,90.00254629231645,119.99798626958591,552.6808189430789,
2.7206,2dm-1977,2dm-3922,mp-27411,bottom-up,TlN5,N5 Tl1,AB5,N-Tl,2,mp-27411_sub_round2highcri2-relax,26,Pmc2_1,N|Tl,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,2.7206,0.4722,-2.2484,False,False,-149.45902754,-6.227459480833333,-137.36170226,-5.723404260833333,-6.227459480833333,-5.723404260833333,-0.0,-0.0,0.02244012333333334,0.7941353013500008,False,4.638285940000117,9.129916840066869,26.806861000196758,89.99956156450577,89.99997728609915,90.00001189112412,1135.194563532534,
0.05699999999999994,2dm-1941,2dm-4097,mp-667,bottom-up,B2S,B2 S1,AB2,B-S,2,mp-667_sub_round2highcri2-static,143,P3,B|S,143,P3,3,trigonal,spglib,P 3,0.05699999999999994,-2.1824,-2.2394,False,False,-149.06533173,-5.520938212222222,-148.60520308,-5.50389641037037,-5.520938212222222,-5.50389641037037,1.32e-05,1.32e-05,-0.008376271111110611,0.5457129121759277,False,7.248235000000346,7.24823419349313,23.564510000001803,89.99995514142077,90.00003282968504,119.99999121214535,1072.1451028116564,
0.0,2dm-1978,2dm-3502,mp-23273,bottom-up,TeF,F1 Te1,AB,F-Te,2,mp-23273_sub_round2highcri2-relax,2,P-1,F|Te,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-57.84226286,-3.61514142875,-47.21546188,-2.9509663675,-3.61514142875,-2.9509663675,1.7e-06,1.7e-06,0.1399344843749999,0.22105485624999988,False,7.022473613924069,6.844423771046343,25.289687758700975,99.28535665448277,108.67546439416454,89.89734370651456,1134.8351643290175,
3.6456999999999997,2dm-1979,2dm-5329,mp-752602,bottom-up,AsCl3,As1 Cl3,AB3,As-Cl,2,mp-752602_sub_round2highcri2-static,14,P2_1/c,As|Cl,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.6456999999999997,-2.059,-5.7047,False,False,-51.79565486,-3.23722842875,-46.34732255,-2.896707659375,-3.23722842875,-2.896707659375,-0.0,-0.0,0.07183423750000006,0.027536314999999867,False,7.00983495455271,11.332046002282377,23.643093866677305,90.00074260187942,104.93104684211542,89.99948691899482,1814.696135092024,
0.13790000000000013,2dm-1980,2dm-4745,mp-971684,bottom-up,Pb3N4,N4 Pb3,A3B4,N-Pb,2,mp-971684_sub_round2highcri2-relax,38,Amm2,N|Pb,38,Amm2,mm2,orthorhombic,spglib,A 2 -2,0.13790000000000013,-2.2153,-2.3532,True,False,-80.28509381,-5.734649557857144,-64.97316155,-4.640940110714285,-5.734649557857144,-4.640940110714285,-1.3e-06,-1.3e-06,,0.4017889379257138,False,11.26657310072142,11.264658630860367,20.00000051286497,90.01391457091276,90.01159081653357,109.82621396279778,2387.8269686920466,
0.21880000000000033,2dm-1981,2dm-4128,mp-863878,bottom-up,TaI4,I4 Ta1,AB4,I-Ta,2,mp-863878_sub_round2highcri2-static,14,P2_1/c,I|Ta,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.21880000000000033,-2.0736,-2.2924,False,False,-78.87191835,-3.9435959175,-66.85932627,-3.3429663135,-3.9435959175,-3.3429663135,0.0,0.0,,0.10604547446875001,False,6.6306133998966486,13.567763320047595,24.706979478799873,82.14792435148199,90.13768280326155,89.9284705647679,2201.8549064131034,
5.882999999999999,2dm-1982,,mp-569578,bottom-up,TaF5,F5 Ta1,AB5,F-Ta,2,mp-569578_sub_round2highcri2-relax,2,P-1,F|Ta,2,P-1,-1,triclinic,spglib,-P 1,5.882999999999999,-2.0527,-7.9357,False,False,-79.95794794,-6.663162328333333,-67.36430056,-5.613691713333334,-6.663162328333333,-5.613691713333334,0.0,0.0,,0.09236470333333369,False,4.8128072804882365,5.309169909663327,29.867577199867362,98.43355033319689,67.95243517971996,63.027878082581886,582.1838700324475,
0.0,2dm-1983,2dm-5376,mp-765268,bottom-up,Tc2Cl7,Cl7 Tc2,A2B7,Cl-Tc,2,mp-765268_sub_round2highcri2-relax,4,P2_1,Cl|Tc,4,P2_1,2,monoclinic,spglib,P 2yb,0.0,,,False,True,-153.95509868,-4.2765305188888885,-131.05819399,-3.6405053886111114,-4.2765305188888885,-3.6405053886111114,16.0154679,16.0154679,,0.1158849586111117,False,6.041585071907025,8.903095561442939,31.324333069786483,98.26752483762351,89.96481618564337,90.0154184642648,1667.3878427710522,
4.6756,2dm-1984,2dm-3966,mp-567471,bottom-up,ZnF2,F2 Zn1,AB2,F-Zn,2,mp-567471_sub_round2highcri2-relax,115,P-4m2,F|Zn,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,4.6756,-3.3048,-7.9804,True,False,-46.14714435,-3.8455953624999997,-28.85687285,-2.4047394041666665,-3.8455953624999997,-2.4047394041666665,0.0,0.0,,0.14308798083333363,False,6.582849899174876,6.575419051727766,26.753849823410857,89.99993133764892,89.99150523950678,89.99634734060312,1158.0402846770662,
0.18520000000000003,2dm-1985,2dm-4128,mp-863878,bottom-up,TaBr4,Br4 Ta1,AB4,Br-Ta,2,mp-863878_sub_round2highcri2-relax,14,P2_1/c,Br|Ta,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.18520000000000003,-2.8019,-2.9871,True,False,-88.25287071,-4.4126435355,-75.1356945,-3.756784725,-4.4126435355,-3.756784725,3.9951774,3.9951774,,0.20088852526666567,False,6.787419364971972,17.889678403350327,24.645863145931227,82.49182827213454,89.99708131362708,90.13718716552053,2966.9510564368475,
0.7105999999999999,2dm-1986,2dm-4097,mp-667,bottom-up,In2S,In2 S1,AB2,In-S,2,mp-667_sub_round2highcri2-relax,143,P3,In|S,143,P3,3,trigonal,spglib,P 3,0.7105999999999999,-1.3731,-2.0837,False,False,-92.42645144,-3.4232019051851847,-51.87169913,-1.921174041851852,-3.4232019051851847,-1.921174041851852,0.0,0.0,0.1359059562962961,0.10880655731481559,False,11.52185477934057,11.518322779649083,23.564503890381868,89.99924114195282,89.99745579640947,119.98690808116359,2708.6809401417913,
0.0,2dm-1987,,mp-684898,bottom-up,Ag18Te11,Ag18 Te11,A11B18,Ag-Te,2,mp-684898_sub_round2highcri2-relax,1,P1,Ag|Te,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-86.15880097,-2.970993136896552,-42.62438869,-1.4698065065517243,-2.970993136896552,-1.4698065065517243,-1.1e-06,-1.1e-06,,0.038032259913793,False,4.786400157820572,4.830323574158149,52.8201332918237,92.20704333609658,100.54271385044602,62.06873018033466,1059.1567587222203,
0.39380000000000015,2dm-1988,2dm-4745,mp-971684,bottom-up,Si3As4,As4 Si3,A3B4,As-Si,2,mp-971684_sub_round2highcri2-static,1,P1,As|Si,1,P1,1,triclinic,spglib,P 1,0.39380000000000015,-2.4097,-2.8035,True,False,-65.08437454,-4.6488838957142855,-61.01195697,-4.357996926428571,-4.6488838957142855,-4.357996926428571,0.0,0.0,,0.4227306511309523,False,7.806778325997671,9.404168118043032,20.191663151381487,93.03625835429628,77.26747812039868,109.02773680201014,1366.6516739193546,
0.012199999999999989,2dm-1989,2dm-5376,mp-765268,bottom-up,Re2Cl7,Cl7 Re2,A2B7,Cl-Re,2,mp-765268_sub_round2highcri2-relax,4,P2_1,Cl|Re,4,P2_1,2,monoclinic,spglib,P 2yb,0.012199999999999989,-1.732,-1.7442,False,False,-164.50923851,-4.569701069722222,-141.99202082,-3.9442228005555555,-4.569701069722222,-3.9442228005555555,12.001987,12.001987,,0.27010924500000044,False,6.06039532,8.86439662665942,31.320071116089746,97.80460715056533,90.0,90.0,1666.9831990174098,
0.0034999999999998366,2dm-1990,2dm-5531,mp-570197,bottom-up,PdN2,N2 Pd1,AB2,N-Pd,2,mp-570197_sub_round2highcri2-relax,123,P4/mmm,N|Pd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0034999999999998366,-3.7305,-3.734,False,True,-19.1137917,-6.3712639,-16.60234099,-5.534113663333333,-6.3712639,-5.534113663333333,0.0,0.0,,0.6579236050799997,False,3.4131098501103017,3.4131138548125626,23.530469000023896,90.00112172226345,89.99944330324094,90.41699111405286,274.106998084378,
1.7416999999999998,2dm-1991,2dm-4745,mp-971684,bottom-up,Ge3N4,Ge3 N4,A3B4,Ge-N,2,mp-971684_sub_round2highcri2-relax,187,P-6m2,Ge|N,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.7416999999999998,-2.8681,-4.6098,True,False,-86.0001069,-6.142864778571429,-68.96486398,-4.926061712857143,-6.142864778571429,-4.926061712857143,-0.0,-0.0,,0.6432400578571427,False,9.182253603907654,9.18224782791201,20.000000006555645,89.99739389014526,90.00246246273973,120.00431922063214,1460.2930451850718,
0.0,2dm-1992,2dm-4138,mp-540922,bottom-up,WSe3,Se3 W1,AB3,Se-W,2,mp-540922_sub_round2highcri2-relax,14,P2_1/c,Se|W,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,,-195.77010267,-6.1178157084375,-174.70563136,-5.45955098,-6.1178157084375,-5.45955098,0.0120669,0.0120669,0.08064177999999966,0.15888033566406268,False,10.114965030182379,10.505684583220106,24.491828861477572,104.65686234393696,89.99978589179409,90.00068342060912,2517.922265006602,
4.4809,2dm-1993,2dm-4881,mp-610430,bottom-up,PF3,F3 P1,AB3,F-P,2,mp-610430_sub_round2highcri2-relax,14,P2_1/c,F|P,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.4809,0.9638,-3.5171,False,False,-77.51428934,-4.84464308375,-66.2383678,-4.1398979875,-4.84464308375,-4.1398979875,-0.0,-0.0,,0.22035621669047512,False,4.542809437156891,4.991067035276779,24.743957352630588,89.9780266036627,138.7055776554989,89.98834411015176,370.2404223934886,
2.4262999999999995,2dm-1994,2dm-5329,mp-752602,bottom-up,SbBr3,Br3 Sb1,AB3,Br-Sb,2,mp-752602_sub_round2highcri2-relax,14,P2_1/c,Br|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.4262999999999995,-2.2526,-4.6789,False,False,-46.05920812,-2.8787005075,-39.67497662,-2.47968603875,-2.8787005075,-2.47968603875,0.0,0.0,0.08219794874999975,0,False,7.038116588890652,12.137169530210054,23.6087178705493,90.00030794062243,100.00603753593863,90.00053617269914,1986.0476512271705,
3.3813999999999997,2dm-1995,2dm-4444,mvc-13239,bottom-up,HfCl4,Cl4 Hf1,AB4,Cl-Hf,2,mvc-13239_sub_round2highcri2-relax,1,P1,Cl|Hf,1,P1,1,triclinic,spglib,P 1,3.3813999999999997,-2.0916,-5.473,False,False,-52.13360622,-5.213360622,-46.49711394,-4.649711394,-5.213360622,-4.649711394,0.0,0.0,,0.08796296200000064,False,6.112692587831353,6.652937070600156,23.454516116373686,74.77332602624713,106.73911568419241,102.47356391067332,871.123881313555,
3.4332000000000003,2dm-1996,2dm-5329,mp-752602,bottom-up,BiCl3,Bi1 Cl3,AB3,Bi-Cl,2,mp-752602_sub_round2highcri2-relax,14,P2_1/c,Bi|Cl,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.4332000000000003,-2.4001,-5.8333,False,False,-53.40563493,-3.337852183125,-41.7891782,-2.6118236375,-3.337852183125,-2.6118236375,0.0,0.0,0.07352957812500005,0,False,6.997294837788132,11.945717780708462,23.613635247629613,89.99884215192439,100.63249578714131,90.00066957875778,1939.9210677924518,
2.4802000000000004,2dm-1997,2dm-5329,mp-752602,bottom-up,BiI3,Bi1 I3,AB3,Bi-I,2,mp-752602_sub_round2highcri2-relax,14,P2_1/c,Bi|I,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.4802000000000004,-1.5349,-4.0151,False,False,-41.39185007,-2.586990629375,-29.53330298,-1.84583143625,-2.586990629375,-1.84583143625,-0.0,-0.0,0.09450515937500015,0.009882855625000353,False,7.649848347090298,13.160945740000031,23.61180954149637,89.99999318396742,100.00390735227312,90.00000504614177,2341.0755611676623,
2.0987999999999998,2dm-1998,2dm-5329,mp-752602,bottom-up,SbI3,I3 Sb1,AB3,I-Sb,2,mp-752602_sub_round2highcri2-relax,14,P2_1/c,I|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.0987999999999998,-1.5096,-3.6084,False,False,-40.36564664,-2.522852915,-33.62172281,-2.101357675625,-2.522852915,-2.101357675625,0.0,0.0,0.09566779062499986,0.010762264999999882,False,7.501237234428463,12.986089700000003,23.610162646363122,90.00000158541222,100.40933133681817,90.00000098396923,2262.0552789668036,
3.7914000000000003,2dm-1999,2dm-5329,mp-752602,bottom-up,PCl3,Cl3 P1,AB3,Cl-P,2,mp-752602_sub_round2highcri2-relax,14,P2_1/c,Cl|P,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.7914000000000003,-1.4627,-5.2541,False,False,-54.43046202,-3.40190387625,-49.73931314,-3.10870707125,-3.40190387625,-3.10870707125,0.0,0.0,,0.034249383750000195,False,7.473462522282308,11.104641302534224,23.755232817311093,89.95507242827209,109.3907486359272,90.03282078457568,1859.621002727237,
0.1533000000000002,2dm-2000,2dm-5837,mp-23232,bottom-up,OsCl3,Cl3 Os1,AB3,Cl-Os,2,mp-23232_sub_round2highcri2-relax,162,P-31m,Cl|Os,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.1533000000000002,-3.1489,-3.3022,False,False,-35.76649331,-4.47081166375,-29.62008048,-3.70251006,-4.47081166375,-3.70251006,1.9997882,1.9997882,0.07510018375000005,0.08131843968750019,False,5.980040050711011,5.980038070472997,22.75263900003609,90.00012031158184,90.00008113510103,120.00177604242555,704.6325102439376,
0.0,2dm-6429,2dm-4991,mp-7991,bottom-up,TlAs,As1 Tl1,AB,As-Tl,2,mp-7991_sub_round2highcri2-static,187,P-6m2,As|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-6.01500873,-3.007504365,-3.41176239,-1.705881195,-3.007504365,-1.705881195,0.034674,0.034674,,0.5051347900000001,False,4.565042000193317,4.565067907839487,20.000000000000625,89.99997322799956,90.00002114524777,119.99886484123016,360.9587839240191,
0.3416999999999999,2dm-6430,2dm-4991,mp-7991,bottom-up,InP,In1 P1,AB,In-P,2,mp-7991_sub_round2highcri2-static,187,P-6m2,In|P,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.3416999999999999,-3.2069,-3.5486,False,False,-7.66470971,-3.832354855,-5.16508618,-2.58254309,-3.832354855,-2.58254309,0.0,0.0,,0.45828453000000025,False,4.265376000040911,4.265378255751534,20.000000000275627,89.99944128927804,90.00048243177359,119.99993085381477,315.11987938361017,
0.5455000000000001,2dm-6431,2dm-4991,mp-7991,bottom-up,AlSb,Al1 Sb1,AB,Al-Sb,2,mp-7991_sub_round2highcri2-relax,187,P-6m2,Al|Sb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.5455000000000001,-2.7636,-3.3091,False,False,-7.16516282,-3.58258141,-6.00216502,-3.00108251,-3.58258141,-3.00108251,-0.0,-0.0,,0.5171139500000002,False,4.457497409607177,4.455936738697298,20.000098004756843,90.09361973069845,90.08454230345063,119.92029504361268,344.3015858184925,
0.0,2dm-2004,2dm-5552,mp-972889,bottom-up,LaPb3,La1 Pb3,AB3,La-Pb,2,mp-972889_sub_round2highcri2-static,191,P6/mmm,La|Pb,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-15.03169956,-3.75792489,-6.99459589,-1.7486489725,-3.75792489,-1.7486489725,-0.0002642,-0.0002642,,0.6943274075000003,False,6.629493004810398,6.628777119693873,20.000000011082424,89.99834695191916,90.00102389815291,120.00771587375672,761.0980149991252,
2.1016,2dm-2005,2dm-5329,mp-752602,bottom-up,AsI3,As1 I3,AB3,As-I,2,mp-752602_sub_round2highcri2-relax,14,P2_1/c,As|I,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.1016,-1.569,-3.6706,False,False,-39.91038558,-2.49439909875,-34.6446569,-2.16529105625,-2.49439909875,-2.16529105625,-0.0,-0.0,0.09461103687499994,0.008791541249999923,False,7.165799296622142,12.364392140000648,23.612878236072415,90.00000649048191,99.09025836695245,90.00000361517047,2065.843197604952,
3.5564,2dm-2006,2dm-5329,mp-752602,bottom-up,BiF3,Bi1 F3,AB3,Bi-F,2,mp-752602_sub_round2highcri2-relax,14,P2_1/c,Bi|F,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.5564,-3.0561,-6.6125,True,False,-75.06543282,-4.69158955125,-56.17242844,-3.5107767775,-4.69158955125,-3.5107767775,0.0,0.0,0.17929450874999997,0.146172714375,False,6.635322585274357,10.693810745128909,23.647185385759528,90.00061555760416,106.59005080410785,89.99412166364064,1608.081969159971,
0.0,2dm-2007,2dm-4138,mp-540922,bottom-up,MoSe3,Mo1 Se3,AB3,Mo-Se,2,mp-540922_sub_round2highcri2-relax,14,P2_1/c,Mo|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-181.96573955,-5.6864293609375,-159.4045395,-4.981391859375,-5.6864293609375,-4.981391859375,4.1e-05,4.1e-05,0.0854390956250004,0.14880165316406302,False,10.139355940143735,10.509836598107754,24.479244302228178,104.50067199446872,90.00009785465153,89.99937740590647,2525.4839543365238,
3.1483,2dm-2008,2dm-5329,mp-752602,bottom-up,SbCl3,Cl3 Sb1,AB3,Cl-Sb,2,mp-752602_sub_round2highcri2-relax,14,P2_1/c,Cl|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.1483,-2.2245,-5.3728,False,False,-52.21481047,-3.263425654375,-45.56035724,-2.8475223275,-3.263425654375,-2.8475223275,0.0,0.0,0.07417748687500003,0.021818389999999965,False,7.006842462790109,11.99818515021423,23.61576000079742,90.00046490568566,101.4713290869748,89.99938922386653,1945.703696165637,
1.9214,2dm-2009,2dm-5329,mp-752602,bottom-up,PI3,I3 P1,AB3,I-P,2,mp-752602_sub_round2highcri2-relax,14,P2_1/c,I|P,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.9214,-1.7032,-3.6246,False,False,-40.47012819,-2.529383011875,-36.18598296,-2.261623935,-2.529383011875,-2.261623935,0.0,0.0,0.10217170437500034,0.0207814081250004,False,7.551634552280236,12.252261200000598,23.63099041195827,89.9999714493871,103.27149197927609,90.00002515604241,2128.054919321034,
0.44910000000000005,2dm-2010,2dm-5329,mp-752602,bottom-up,I3N,I3 N1,AB3,I-N,2,mp-752602_sub_round2highcri2-relax,14,P2_1/c,I|N,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.44910000000000005,-2.5498,-2.9989,False,False,-38.62855402,-2.41428462625,-33.91343303,-2.119589564375,-2.41428462625,-2.119589564375,-0.0,-0.0,0.16246192187499986,0.7388137493749998,False,7.389040749850188,11.1920750837549,23.595984251658148,90.00832336785211,107.89072094823486,89.99788784748664,1856.997675367099,
2.1155999999999997,2dm-2011,2dm-3403,mp-1443,bottom-up,Ge3F8,F8 Ge3,A3B8,F-Ge,2,mp-1443_sub_round2highcri2-relax,1,P1,F|Ge,1,P1,1,triclinic,spglib,P 1,2.1155999999999997,-2.7423,-4.8579,False,False,-104.98011259,-4.771823299545455,-75.76974819,-3.444079463181818,-4.771823299545455,-3.444079463181818,-0.0,-0.0,,0.08401730159090981,False,5.131546026510703,9.733230297736007,32.2618373343012,122.17630088720408,89.59004324903651,88.56872120390983,1363.0583128912938,
0.0,2dm-2012,2dm-4448,mp-542449,bottom-up,La5Cl8,Cl8 La5,A5B8,Cl-La,2,mp-542449_sub_round2highcri2-relax,10,P2/m,Cl|La,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,,-63.72895636,-4.902227412307692,-55.06846686,-4.236035912307693,-4.902227412307692,-4.236035912307693,0.0507866,0.0507866,,0.11036738820512859,False,4.1396052358283635,15.25987460894981,25.194094117618672,91.71173529087486,89.99720676882822,89.99467712196596,1590.79711981087,
0.0,2dm-2013,2dm-4510,mvc-11234,bottom-up,RuS2,Ru1 S2,AB2,Ru-S,2,mvc-11234_sub_round2highcri2-static,164,P-3m1,Ru|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.93145089,-5.977150296666667,-15.59154154,-5.1971805133333335,-5.977150296666667,-5.1971805133333335,1.9948363,1.9948363,0.21216069333333287,0.41671574999999894,False,3.359218,3.3592178918767686,22.670328,90.0,90.0,120.00000106473823,221.5464493955256,
0.0,2dm-2014,2dm-3140,mp-10128,bottom-up,ThSi2,Si2 Th1,AB2,Si-Th,2,mp-10128_sub_round2highcri2-static,123,P4/mmm,Si|Th,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-17.49863435,-5.832878116666667,-15.24430741,-5.081435803333333,-5.832878116666667,-5.081435803333333,1.4e-06,1.4e-06,0.9124636966666673,0.8779249866666667,False,3.99844,3.99844,22.685916,90.0,90.0,90.0,362.69159097676516,
0.0,2dm-2015,2dm-4593,mp-33154,bottom-up,CuBr2,Br2 Cu1,AB2,Br-Cu,2,mp-33154_sub_round2highcri2-relax,115,P-4m2,Br|Cu,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-8.15639505,-2.71879835,-4.0950419,-1.3650139666666667,-2.71879835,-1.3650139666666667,0.0011248,0.0011248,,0.045552946666666205,False,3.61556275,3.61556275,23.530221,90.0,90.0,90.0,307.5939667778572,
0.7488000000000001,2dm-2016,2dm-4928,mp-569679,bottom-up,ZnTe,Te1 Zn1,AB,Te-Zn,2,mp-569679_sub_round2highcri2-relax,129,P4/nmm,Te|Zn,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.7488000000000001,-2.238,-2.9868,True,False,-10.17903458,-2.544758645,-4.18712218,-1.046780545,-2.544758645,-1.046780545,0.0,0.0,0.09343986249999992,0.13096528500000026,False,4.27162226,4.27162226,22.990012,90.0,90.0,90.0,419.49315623269223,
0.0,2dm-2017,2dm-4698,mp-976249,bottom-up,NdSe3,Nd1 Se3,AB3,Nd-Se,2,mp-976249_sub_round2highcri2-relax,191,P6/mmm,Nd|Se,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-17.73568453,-4.4339211325,-15.14645115,-3.7866127875,-4.4339211325,-3.7866127875,-9e-07,-9e-07,0.49595423749999945,0.5964920667617184,False,5.89114237,5.891141986489533,20.0,90.0,90.0,119.99999616029393,601.1178890730376,
0.0,2dm-2018,2dm-5122,mp-971820,bottom-up,HgH,H1 Hg1,AB,H-Hg,2,mp-971820_sub_round2highcri2-relax,183,P6mm,H|Hg,183,P6mm,6mm,hexagonal,spglib,P 6 -2,0.0,,,False,True,-2.11669356,-1.05834678,-0.39202347,-0.196011735,-1.05834678,-0.196011735,0.0062681,0.0062681,0.331409135,0.7133667756900002,False,3.1079993,3.1079996041964053,21.790565,90.0,90.0,119.99999676231108,182.2892273172998,
2.8844999999999996,2dm-2019,2dm-3455,mp-27922,bottom-up,GeF2,F2 Ge1,AB2,F-Ge,2,mp-27922_sub_round2highcri2-relax,187,P-6m2,F|Ge,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,2.8844999999999996,-3.5246,-6.4091,False,False,-13.48727355,-4.4957578499999995,-9.29919844,-3.099732813333333,-4.4957578499999995,-3.099732813333333,-0.0,-0.0,,0.40081262666666717,False,3.357118470000004,3.357118650731169,23.838,90.0,90.0,120.00000034310446,232.66647163261558,
1.8157999999999994,2dm-2020,2dm-3455,mp-27922,bottom-up,SiF2,F2 Si1,AB2,F-Si,2,mp-27922_sub_round2highcri2-relax,187,P-6m2,F|Si,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.8157999999999994,-3.5525,-5.3683,False,False,-13.39526386,-4.465087953333334,-11.48023992,-3.82674664,-4.465087953333334,-3.82674664,0.0,0.0,0.27973294000000015,1.2030302599999994,False,3.2650560700000075,3.265056093344781,23.838,90.0,90.0,120.00000005677708,220.08058784610682,
0.0,2dm-2021,2dm-3004,mp-13152,bottom-up,HfS,Hf1 S1,AB,Hf-S,2,mp-13152_sub_round2highcri2-relax,129,P4/nmm,Hf|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-31.32906497,-7.8322662425,-27.76975756,-6.94243939,-7.8322662425,-6.94243939,2.2e-06,2.2e-06,0.14221287750000045,0.5161734575000008,False,4.30054283,4.30054283,22.865869,90.0,90.0,90.0,422.89667015291354,
1.7132,2dm-2022,2dm-5216,mvc-15384,bottom-up,PN,N1 P1,AB,N-P,2,mvc-15384_sub_round2highcri2-relax,1,P1,N|P,1,P1,1,triclinic,spglib,P 1,1.7132,-1.5516,-3.2648,False,False,-27.61273966,-6.903184915,-27.25742959,-6.8143573975,-6.903184915,-6.8143573975,0.0,0.0,,0.20745049988095232,False,2.7149543032840096,4.0597384360478435,22.480014143958396,91.83903170161031,91.54405506837234,89.97766191052803,247.5572439346905,
0.0,2dm-2023,2dm-5191,mp-684588,bottom-up,Ge3As4,As4 Ge3,A3B4,As-Ge,2,mp-684588_sub_round2highcri2-static,5,C2,As|Ge,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-30.72046826,-4.388638322857143,-22.47301915,-3.210431307142857,-4.388638322857143,-3.210431307142857,2e-07,2e-07,0.08293680000000014,0.2987716072023803,False,4.247635551502977,4.247635943677494,27.849825734410995,87.61856135848318,87.61856088429946,73.78800945424544,481.8453808356864,
1.7069,2dm-2024,2dm-5172,mp-34260,bottom-up,ZrCl4,Cl4 Zr1,AB4,Cl-Zr,2,mp-34260_sub_round2highcri2-static,123,P4/mmm,Cl|Zr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,1.7069,-4.8478,-6.5547,False,False,-24.1164975,-4.8232995,-20.98281203,-4.196562406,-4.8232995,-4.196562406,-0.0,-0.0,0.00025510400000072764,0.14077589900000032,False,5.088471,5.088471,23.891423,90.0,90.0,90.0,618.6095568255403,
0.0,2dm-2025,2dm-3140,mp-10128,bottom-up,ThPb2,Pb2 Th1,AB2,Pb-Th,2,mp-10128_sub_round2highcri2-static,123,P4/mmm,Pb|Th,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-14.18435763,-4.72811921,-8.07084557,-2.6902818566666666,-4.72811921,-2.6902818566666666,-4e-06,-4e-06,0.3315242816666668,0.48009423636363646,False,4.162418,4.162418,22.685916,90.0,90.0,90.0,393.0499103813576,
0.0,2dm-2026,2dm-5191,mp-684588,bottom-up,As4C3,As4 C3,A3B4,As-C,2,mp-684588_sub_round2highcri2-static,5,C2,As|C,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-37.87268948,-5.410384211428571,-37.08647001,-5.298067144285715,-5.410384211428571,-5.298067144285715,4e-06,4e-06,0.1615475085714282,1.204608383928571,False,3.0583694682240408,3.058369395418578,27.985464966691637,92.5365811782408,92.53658205538478,74.78698837131672,252.20022044263166,
0.0,2dm-2027,2dm-3899,mp-570286,bottom-up,SbTe,Sb1 Te1,AB,Sb-Te,2,mp-570286_sub_round2highcri2-static,129,P4/nmm,Sb|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-14.05767061,-3.5144176525,-11.96607059,-2.9915176475,-3.5144176525,-2.9915176475,-4.8e-06,-4.8e-06,-0.00797625249999978,1.074575233333333,False,4.463016952972283,4.463016916420663,23.274051002564228,90.03258538427417,90.03258663885711,89.75573842751807,463.58029204507017,
0.3007000000000004,2dm-2028,2dm-3782,mp-568128,bottom-up,AlS,Al1 S1,AB,Al-S,2,mp-568128_sub_round2highcri2-relax,156,P3m1,Al|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.3007000000000004,-2.9231,-3.2238,False,False,,,-7.88190372,-3.94095186,,-3.94095186,0.9968776,0.9968776,0.3532819487499994,,False,3.60049663,3.6004966430479635,21.250951,90.0,90.0,119.99999997199669,238.57988275874123,
0.3326,2dm-2029,2dm-5191,mp-684588,bottom-up,Si3P4,P4 Si3,A3B4,P-Si,2,mp-684588_sub_round2highcri2-static,5,C2,P|Si,5,C2,2,monoclinic,spglib,C 2y,0.3326,-0.0236,-0.3562,False,False,-36.87549295,-5.267927564285714,-36.59920626,-5.2284580371428575,-5.267927564285714,-5.2284580371428575,-0.0,-0.0,0.12252667857142807,0.2908150039285724,False,3.6169008341600963,3.6169003983886534,28.161659971226147,96.88518214426708,96.88518208941404,59.9472411874634,315.81436165425697,
0.0,2dm-2030,2dm-3422,mp-1861,bottom-up,Ag2Se,Ag2 Se1,AB2,Ag-Se,2,mp-1861_sub_round2highcri2-static,191,P6/mmm,Ag|Se,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-17.59379565,-2.932299275,-8.1322913,-1.3553818833333333,-2.932299275,-1.3553818833333333,-0.0,-0.0,0.055636913333333204,0.1880580466666668,False,4.682635,4.682633999458958,24.537695,90.0,90.0,120.0000000038221,465.95600882318723,
5.4648,2dm-2031,2dm-3783,mp-684956,bottom-up,Al2O3,Al2 O3,A2B3,Al-O,2,mp-684956_sub_round2highcri2-static,164,P-3m1,Al|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",5.4648,0.23,-5.2348,False,False,,,-34.61605754,-6.923211508,,-6.923211508,-0.0,-0.0,0.01992524399999951,,False,2.890944,2.890944047702238,24.629234,90.0,90.0,119.99999945416539,178.26287414658879,
0.0,2dm-2032,2dm-4374,mp-850099,bottom-up,AgSe2,Ag1 Se2,AB2,Ag-Se,2,mp-850099_sub_round2highcri2-static,115,P-4m2,Ag|Se,115,P-4m2,mm2,tetragonal,spglib,P -4 -2,0.0,,,False,True,-18.88073331,-3.146788885,-13.55465264,-2.2591087733333333,-3.146788885,-2.2591087733333333,2.9e-06,2.9e-06,-0.008053023333333353,0.15813948153645851,False,2.89878,5.715739681244415,22.829887263509473,90.06281972020946,90.0,90.0,378.2606836142747,
0.0,2dm-2033,2dm-3397,mp-20560,bottom-up,CeTe,Ce1 Te1,AB,Ce-Te,2,mp-20560_sub_round2highcri2-relax,129,P4/nmm,Ce|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-22.74850282,-5.687125705,-18.30900409,-4.5772510225,-5.687125705,-4.5772510225,1.939567,1.939567,,0.2108842400000004,False,4.30134668,4.30134668,23.210158,90.0,90.0,90.0,429.42467075066173,
0.7765999999999997,2dm-2034,2dm-3782,mp-568128,bottom-up,BS,B1 S1,AB,B-S,2,mp-568128_sub_round2highcri2-relax,156,P3m1,B|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.7765999999999997,-2.3597,-3.1363,False,True,,,-9.49218397,-4.746091985,,-4.746091985,0.0004047,0.0004047,0.2015214162500003,,False,3.04673926,3.0467392705071386,21.250951,90.0,90.0,119.99999988591958,170.83607363015116,
4.5632,2dm-2035,2dm-5328,mp-571387,bottom-up,BaF2,Ba1 F2,AB2,Ba-F,2,mp-571387_sub_round2highcri2-relax,51,Pmma,Ba|F,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,4.5632,-1.9876,-6.5508,False,False,-31.97144707,-5.328574511666667,-26.00891244,-4.33481874,-5.328574511666667,-4.33481874,-0.0,-0.0,0.320264241666667,0.4413778283333327,False,3.90083884,7.3564694,23.548695,90.0,90.0,90.0,675.7628079526029,
0.0,2dm-2036,2dm-4094,mp-973626,bottom-up,Cd3Cu,Cd3 Cu1,AB3,Cd-Cu,2,mp-973626_sub_round2highcri2-relax,191,P6/mmm,Cd|Cu,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-5.20903247,-1.3022581175,5.501314,1.3753285,-1.3022581175,1.3753285,3.7e-06,3.7e-06,0.48923160624999995,0.4086157162499999,False,5.62255394,5.622553835884362,20.0,90.0,90.0,119.99999574087242,547.5551890527589,
0.4866999999999999,2dm-2037,2dm-4904,mp-510752,bottom-up,AgO,Ag1 O1,AB,Ag-O,2,mp-510752_sub_round2highcri2-relax,26,Pmc2_1,Ag|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.4866999999999999,-4.2186,-4.7053,False,False,-30.57846995,-3.82230874375,-19.4822117,-2.4352764625,-3.82230874375,-2.4352764625,0.0,0.0,,0.1648934512500002,False,3.09413684,6.98062049,23.702834,90.0,90.0,90.0,511.95739362467657,
0.0,2dm-2038,2dm-4910,mp-978259,bottom-up,Ba2Bi,Ba2 Bi1,AB2,Ba-Bi,2,mp-978259_sub_round2highcri2-static,25,Pmm2,Ba|Bi,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,,,-3.46224878,-1.1540829266666666,,-1.1540829266666666,0.6835947,0.6835947,0.6032777483333334,,False,5.399091,5.262899,22.957399,90.0,90.0,90.0,652.3315224671195,
0.0,2dm-2039,2dm-5213,mp-684670,bottom-up,PdI2,I2 Pd1,AB2,I-Pd,2,mp-684670_sub_round2highcri2-relax,2,P-1,I|Pd,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-16.74311872,-2.7905197866666662,-11.33523105,-1.889205175,-2.7905197866666662,-1.889205175,0.0,0.0,0.0798571400000001,0.19942810166666725,False,4.9648360191124885,4.516942496535055,24.984276110361034,88.47489884008449,90.49427213698719,88.00675607396906,559.7313882111794,
0.4142999999999999,2dm-2040,2dm-5151,mvc-15178,bottom-up,SbCl4,Cl4 Sb1,AB4,Cl-Sb,2,mvc-15178_sub_round2highcri2-static,1,P1,Cl|Sb,1,P1,1,triclinic,spglib,P 1,0.4142999999999999,-4.5432,-4.9575,False,False,-27.92994007,-2.792994007,-24.36470109,-2.436470109,-2.792994007,-2.436470109,2.0100478,2.0100478,0.24672152899999977,0.2447845437500007,False,6.574049348608968,6.678655857849018,22.364847469238796,91.95065903865591,93.4228230419093,98.30703573697087,969.0057691411358,
0.47250000000000014,2dm-2041,2dm-4574,mp-628781,bottom-up,GeS,Ge1 S1,AB,Ge-S,2,mp-628781_sub_round2highcri2-static,57,Pbcm,Ge|S,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.47250000000000014,-3.0105,-3.483,False,False,-36.38056546,-4.5475706825,-26.32048697,-3.29006087125,-4.5475706825,-3.29006087125,-0.0,-0.0,,0.08309795375000029,False,3.576883,11.076611,22.971359,90.0,90.0,90.0,910.1193074021055,
2.6463,2dm-2042,2dm-5328,mp-571387,bottom-up,BaBr2,Ba1 Br2,AB2,Ba-Br,2,mp-571387_sub_round2highcri2-relax,51,Pmma,Ba|Br,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.6463,-2.5362,-5.1825,True,False,-22.42417268,-3.7373621133333335,-18.66179721,-3.110299535,-3.7373621133333335,-3.110299535,0.0,0.0,0.21001582666666696,0.2180112495833333,False,4.5864167,8.56310352,23.548695,90.0,90.0,90.0,924.850528747293,
0.0,2dm-2043,2dm-3342,mp-1008902,bottom-up,LuAs2,As2 Lu1,AB2,As-Lu,2,mp-1008902_sub_round2highcri2-static,21,C222,As|Lu,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-14.10616804,-4.702056013333333,-11.7587176,-3.9195725333333336,-4.702056013333333,-3.9195725333333336,-0.001029,-0.001029,,0.8901659650000004,False,3.15491,3.396796180040834,25.031709,90.0,90.0,117.67109047456225,237.5736833270338,
1.7152000000000003,2dm-2044,2dm-5245,mvc-13985,bottom-up,PbF4,F4 Pb1,AB4,F-Pb,2,mvc-13985_sub_round2highcri2-static,125,P4/nbm,F|Pb,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,1.7152000000000003,-6.2619,-7.9771,True,False,-40.58379589,-4.058379588999999,-29.15345459,-2.915345459,-4.058379588999999,-2.915345459,0.0,0.0,0.052403211999999755,0.038735547000000814,False,5.158039011725775,5.1483332681513545,22.42728357107434,88.81756279964452,90.0741514869834,89.99893398024923,595.436008662391,
0.0,2dm-2045,2dm-4959,mp-604915,bottom-up,WSe,Se1 W1,AB,Se-W,2,mp-604915_sub_round2highcri2-relax,129,P4/nmm,Se|W,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-32.70882832,-8.17720708,-28.39075896,-7.09768974,-8.17720708,-7.09768974,-0.0010905,-0.0010905,0.08988165750000032,0.4670206412500004,False,3.81419113,3.81419113,23.354627,90.0,90.0,90.0,339.76437418933307,
5.5943,2dm-2046,2dm-5328,mp-571387,bottom-up,CaF2,Ca1 F2,AB2,Ca-F,2,mp-571387_sub_round2highcri2-relax,51,Pmma,Ca|F,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,5.5943,-1.7857,-7.38,True,False,-32.75126712,-5.45854452,-26.28943302,-4.38157217,-5.45854452,-4.38157217,0.0,0.0,0.25516433999999943,0.40052079333333257,False,3.41368196,6.26062511,23.548695,90.0,90.0,90.0,503.2775993867616,
3.5406,2dm-2047,2dm-4513,mp-684652,bottom-up,BeI2,Be1 I2,AB2,Be-I,2,mp-684652_sub_round2highcri2-static,5,C2,Be|I,5,C2,2,monoclinic,spglib,C 2y,3.5406,-0.0291,-3.5697,True,False,-24.41782575,-2.71309175,-20.48382498,-2.2759805533333335,-2.71309175,-2.2759805533333335,-0.0,-0.0,,0,False,5.87576,6.765287237668923,24.650223808176754,78.89304960243255,90.0,115.73807827058532,862.2406039977459,
0.0,2dm-2048,2dm-4094,mp-973626,bottom-up,Zn3Au,Au1 Zn3,AB3,Au-Zn,2,mp-973626_sub_round2highcri2-relax,191,P6/mmm,Au|Zn,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-6.50006485,-1.6250162125,2.95831536,0.73957884,-1.6250162125,0.73957884,-1e-07,-1e-07,0.41165454374999993,0.3017552390625,False,5.20864336,5.208643288437967,20.0,90.0,90.0,119.99999652480618,469.9047991621729,
0.20230000000000015,2dm-2049,2dm-5172,mp-34260,bottom-up,TiBr4,Br4 Ti1,AB4,Br-Ti,2,mp-34260_sub_round2highcri2-relax,123,P4/mmm,Br|Ti,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.20230000000000015,-5.0884,-5.2907,False,False,-19.32626989,-3.8652539779999997,-15.96071797,-3.192143594,-3.8652539779999997,-3.192143594,-4.35e-05,-4.35e-05,,0.25318115225000026,False,5.14805525,5.14805525,23.891423,90.0,90.0,90.0,633.1817895738612,
0.0,2dm-2050,2dm-5161,mvc-6945,bottom-up,PO2,O2 P1,AB2,O-P,2,mvc-6945_sub_round2highcri2-static,164,P-3m1,O|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,,,-16.55614562,-5.518715206666666,,-5.518715206666666,-2.9e-06,-2.9e-06,0.4883878666666668,,False,2.8954555085272853,2.901908269169961,21.973272483413414,90.50261381443813,90.49062711272907,119.99011201639215,159.88361716053532,
0.0,2dm-2051,2dm-5369,mvc-6083,bottom-up,AsBr5,As1 Br5,AB5,As-Br,2,mvc-6083_sub_round2highcri2-relax,51,Pmma,As|Br,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,,,-21.89711778,-1.824759815,,-1.824759815,-2.6e-06,-2.6e-06,0.11890276500000008,,False,3.89559414,15.75446095,23.858436,90.0,90.0,90.0,1464.2634527807752,
2.9012,2dm-2052,2dm-5342,mp-608439,bottom-up,Si2O3,O3 Si2,A2B3,O-Si,2,mp-608439_sub_round2highcri2-relax,11,P2_1/m,O|Si,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.9012,-0.6823,-3.5835,False,False,-71.40011673,-7.140011672999999,-68.11486144,-6.811486144,-7.140011672999999,-6.811486144,-0.0,-0.0,0.07789978899999994,0.5263192909999992,False,5.916238987164237,3.42797096,25.492456709271504,90.0,94.00488569081779,90.0,515.7422758220176,
0.0,2dm-2053,2dm-3098,mp-1001825,bottom-up,KCa,Ca1 K1,AB,Ca-K,2,mp-1001825_sub_round2highcri2-static,11,P2_1/m,Ca|K,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-4.50514526,-1.126286315,1.99780543,0.4994513575,-1.126286315,0.4994513575,0.1398747,0.1398747,0.28947996500000006,0.43759108999999996,False,3.894272963454539,3.75573,25.928135660878663,90.0,97.28343377577912,90.0,376.1608277555085,
0.0,2dm-2054,2dm-3552,mp-21042,bottom-up,Pt3S4,Pt3 S4,A3B4,Pt-S,2,mp-21042_sub_round2highcri2-static,10,P2/m,Pt|S,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-33.06128798,-4.72304114,-27.2367299,-3.8909614142857145,-4.72304114,-3.8909614142857145,0.500824,0.500824,0.24563781999999934,0.619435479999999,False,4.371392,7.351512848955989,25.182070849280702,90.15134729840382,90.0,90.0,809.2568795927486,
0.0,2dm-2055,2dm-5245,mvc-13985,bottom-up,SnBr4,Br4 Sn1,AB4,Br-Sn,2,mvc-13985_sub_round2highcri2-static,59,Pmmn,Br|Sn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-24.78447629,-2.478447629,-17.79951425,-1.7799514250000001,-2.478447629,-1.7799514250000001,-3.7e-06,-3.7e-06,,0.3209403785,False,7.766476861070919,5.770455735629466,22.402416598281558,88.72705394848423,89.98436748659427,89.98918939293151,1003.7413595796628,
0.0,2dm-2056,2dm-4700,mp-978525,bottom-up,Ge3W,Ge3 W1,AB3,Ge-W,2,mp-978525_sub_round2highcri2-static,191,P6/mmm,Ge|W,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-22.19762656,-5.54940664,-12.77863412,-3.19465853,-5.54940664,-3.19465853,1.7077868,1.7077868,0.6310253637500001,1.1575595437499997,False,5.279657,5.27965581013005,20.0,90.0,90.0,120.000001189632,482.80520351224,
1.6893000000000002,2dm-2057,2dm-5268,mp-685136,bottom-up,BiCl3,Bi1 Cl3,AB3,Bi-Cl,2,mp-685136_sub_round2highcri2-relax,187,P-6m2,Bi|Cl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.6893000000000002,-4.2817,-5.971,True,False,-11.86513754,-2.966284385,-8.84493588,-2.21123397,-2.966284385,-2.21123397,-0.0,-0.0,0.29162883000000006,0.32255181562500024,False,4.94188933,4.941888498975463,24.623946,90.0,90.0,120.00000562960265,520.8038847660795,
2.4847,2dm-2058,2dm-4316,mp-635425,bottom-up,BI3,B1 I3,AB3,B-I,2,mp-635425_sub_round2highcri2-static,1,P1,B|I,1,P1,1,triclinic,spglib,P 1,2.4847,-1.4936,-3.9783,False,False,-22.7471261,-2.8433907625,-20.18493167,-2.52311645875,-2.8433907625,-2.52311645875,-0.0,-0.0,0.1127567599999999,0.02944463250000018,False,5.6903194873832,9.48623775898591,23.161312540074864,71.4277493342609,87.4617370273491,81.45400205526461,1171.967314415281,
4.0603,2dm-2059,2dm-4672,mp-570782,bottom-up,CaI2,Ca1 I2,AB2,Ca-I,2,mp-570782_sub_round2highcri2-static,2,P-1,Ca|I,2,P-1,-1,triclinic,spglib,-P 1,4.0603,-1.4442,-5.5045,True,False,-18.72049818,-3.12008303,-13.5906679,-2.2651113166666668,-3.12008303,-2.2651113166666668,0.0,0.0,0.1321088566666666,0.20578479666666682,False,8.922490291728762,8.979435719720644,23.508725966004366,82.6610489001607,88.76056105702853,65.58753631114824,1700.03444075054,
0.0,2dm-2060,2dm-3782,mp-568128,bottom-up,GaTe,Ga1 Te1,AB,Ga-Te,2,mp-568128_sub_round2highcri2-relax,156,P3m1,Ga|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,,,-2.93383639,-1.466918195,,-1.466918195,-9.3e-06,-9.3e-06,,,False,4.2210296,4.221029614093639,21.250951,90.0,90.0,119.99999988954977,327.9033086423549,
0.0,2dm-2061,2dm-3804,mp-990084,bottom-up,Rb2F,F1 Rb2,AB2,F-Rb,2,mp-990084_sub_round2highcri2-relax,164,P-3m1,F|Rb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-8.53772267,-2.845907556666667,-5.34731496,-1.78243832,-2.845907556666667,-1.78243832,-4.58e-05,-4.58e-05,,0.2033572733333333,False,4.2004315,4.200431088684694,23.407847,90.0,90.0,119.9999937157579,357.667846774668,
0.0,2dm-2062,2dm-4098,mp-32580,bottom-up,Tl2Se3,Se3 Tl2,A2B3,Se-Tl,2,mp-32580_sub_round2highcri2-static,1,P1,Se|Tl,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-31.47565419,-3.147565419,-21.5611924,-2.1561192399999998,-3.147565419,-2.1561192399999998,2e-07,2e-07,,0.11410029128124988,False,4.228914217673965,7.037842658496068,29.673870480157827,73.64308069767581,78.23775644701578,87.00510843795757,829.6145583827766,
0.0,2dm-2063,2dm-4377,mp-849098,bottom-up,VTe2,Te2 V1,AB2,Te-V,2,mp-849098_sub_round2highcri2-static,47,Pmmm,Te|V,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-15.07060409,-5.023534696666666,-11.76327828,-3.92109276,-5.023534696666666,-3.92109276,1.815072,1.815072,-0.005531948333333148,0.4216485300000006,False,3.6017759453587614,3.147406,23.44302957336754,90.0,90.55763069777987,90.0,265.74348633331306,
0.0,2dm-2064,,mp-672271,bottom-up,TaTe2,Ta1 Te2,AB2,Ta-Te,2,mp-672271_sub_round2highcri2-static,191,P6/mmm,Ta|Te,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-16.39471497,-5.46490499,-13.77084967,-4.5902832233333335,-5.46490499,-4.5902832233333335,-0.0034532,-0.0034532,0.676286165833333,0.9448122144444442,False,3.17997,3.1799701703710994,24.827437,90.0,90.0,119.99999822770964,217.42455853798066,
0.0,2dm-2065,2dm-5369,mvc-6083,bottom-up,AsI5,As1 I5,AB5,As-I,2,mvc-6083_sub_round2highcri2-static,51,Pmma,As|I,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,,,-19.46097619,-1.6217480158333333,,-1.6217480158333333,-6.8e-06,-6.8e-06,0.221070055,,False,3.620282,20.329117,23.858436,90.0,90.0,90.0,1755.912567413464,
0.8277000000000001,2dm-2066,2dm-4743,mp-638765,bottom-up,Tl2O3,O3 Tl2,A2B3,O-Tl,2,mp-638765_sub_round2highcri2-relax,1,P1,O|Tl,1,P1,1,triclinic,spglib,P 1,0.8277000000000001,-4.1665,-4.9942,False,False,-21.81394713,-4.362789426,-15.77480875,-3.15496175,-4.362789426,-3.15496175,0.0,0.0,,0.24210850550000007,False,3.509938771477229,6.087217377573176,22.922043451220958,99.86881591785952,94.24568195351137,97.61637680041726,475.89015721104244,
0.5035000000000001,2dm-2067,2dm-5216,mvc-15384,bottom-up,BiAs,As1 Bi1,AB,As-Bi,2,mvc-15384_sub_round2highcri2-static,1,P1,As|Bi,1,P1,1,triclinic,spglib,P 1,0.5035000000000001,-1.055,-1.5585,True,False,-16.74886642,-4.187216605,-12.50387489,-3.1259687225,-4.187216605,-3.1259687225,0.0,0.0,,0.09094113999999998,False,4.21363402193724,4.574962298887828,22.476719351685645,91.59137115268285,91.84802908647761,90.01580113494404,432.8959028337099,
0.0,2dm-2068,2dm-5191,mp-684588,bottom-up,Bi4Pb3,Bi4 Pb3,A3B4,Bi-Pb,2,mp-684588_sub_round2highcri2-static,12,C2/m,Bi|Pb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-25.28285536,-3.61183648,-11.71072295,-1.6729604214285714,-3.61183648,-1.6729604214285714,-1e-07,-1e-07,0.15718388142857154,0.2079007285714285,False,5.103592207539509,5.103591668593991,27.827904555812427,84.28169638539934,84.28169701619,56.022294478655745,597.223618422946,
0.7578999999999998,2dm-2069,2dm-4491,mp-997569,bottom-up,BP,B1 P1,AB,B-P,2,mp-997569_sub_round2highcri2-static,127,P4/mbm,B|P,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.7578999999999998,-3.168,-3.9259,False,False,-46.22719327,-5.77839915875,-45.78508784,-5.72313598,-5.77839915875,-5.72313598,0.0,0.0,-7.095000000045815e-05,0.6754380362500001,False,6.342254,6.342254,20.0,90.0,90.0,90.0,804.48371601032,
2.8522999999999996,2dm-2070,2dm-4454,mp-636827,bottom-up,HfO2,Hf1 O2,AB2,Hf-O,2,mp-636827_sub_round2highcri2-static,25,Pmm2,Hf|O,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,2.8522999999999996,-2.1078,-4.9601,True,False,-114.56010083,-9.546675069166666,-104.23081382,-8.685901151666666,-9.546675069166666,-8.685901151666666,-0.0,-0.0,,0.6327668750000015,False,6.739085,6.766047449433679,22.032772,90.0,90.0,119.86826091766103,871.1856991638022,
0.43999999999999995,2dm-2071,2dm-5245,mvc-13985,bottom-up,CCl4,C1 Cl4,AB4,C-Cl,2,mvc-13985_sub_round2highcri2-static,1,P1,C|Cl,1,P1,1,triclinic,spglib,P 1,0.43999999999999995,-2.6686,-3.1086,False,False,-31.38015441,-3.138015441,-28.29644436,-2.8296444359999997,-3.138015441,-2.8296444359999997,2.0022238,2.0022238,0.37422144400000024,0.33215713937500047,False,6.326850316173206,6.46559451029246,22.582571012609414,72.9708114069829,92.69437893833,88.1552057662771,881.2806849641619,
0.35240000000000027,2dm-2072,2dm-5398,mvc-14580,bottom-up,BiO2,Bi1 O2,AB2,Bi-O,2,mvc-14580_sub_round2highcri2-static,2,P-1,Bi|O,2,P-1,-1,triclinic,spglib,-P 1,0.35240000000000027,-4.361,-4.7134,False,False,,,-53.50937864,-4.459114886666667,,-4.459114886666667,-0.0,-0.0,0.11362739916666609,,False,3.467729906226406,11.74100881510767,23.60853335206764,86.38380993855117,86.13067864353468,89.99208888209928,957.1044273522512,
0.0,2dm-2073,2dm-4910,mp-978259,bottom-up,Sr2P,P1 Sr2,AB2,P-Sr,2,mp-978259_sub_round2highcri2-static,115,P-4m2,P|Sr,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-6.70702485,-2.23567495,,-2.23567495,0.0392754,0.0392754,,,False,4.769522,4.806997,22.957399,90.0,90.0,90.0,526.3460762974286,
0.0,2dm-2074,2dm-5369,mvc-6083,bottom-up,PI5,I5 P1,AB5,I-P,2,mvc-6083_sub_round2highcri2-relax,51,Pmma,I|P,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,,,-20.35106399,-1.6959219991666667,,-1.6959219991666667,3.2e-06,3.2e-06,0.08430016083333336,,False,3.53905674,20.21125502,23.858436,90.0,90.0,90.0,1706.5647792857565,
0.24750000000000005,2dm-2075,2dm-5216,mvc-15384,bottom-up,SbAs,As1 Sb1,AB,As-Sb,2,mvc-15384_sub_round2highcri2-relax,1,P1,As|Sb,1,P1,1,triclinic,spglib,P 1,0.24750000000000005,-1.1187,-1.3662,True,False,-17.29376059,-4.3234401475,-15.5295716,-3.8823929,-4.3234401475,-3.8823929,0.0,0.0,0.17944859749999953,0.06947576749999929,False,4.065875983075621,4.521854686886186,22.4772846870017,91.61434281000848,91.68992642864357,89.97164777461424,412.90791701819836,
0.0,2dm-2076,2dm-3782,mp-568128,bottom-up,TlTe,Te1 Tl1,AB,Te-Tl,2,mp-568128_sub_round2highcri2-relax,156,P3m1,Te|Tl,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,,,-2.48516767,-1.242583835,,-1.242583835,7.3e-05,7.3e-05,0.42346100750000004,,False,4.61326881,4.613268830063074,21.250951,90.0,90.0,119.99999978443084,391.6756085184427,
0.0,2dm-2077,2dm-3098,mp-1001825,bottom-up,NaSr,Na1 Sr1,AB,Na-Sr,2,mp-1001825_sub_round2highcri2-static,11,P2_1/m,Na|Sr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-4.66064255,-1.1651606375,2.05527407,0.5138185175,-1.1651606375,0.5138185175,4.3e-06,4.3e-06,0.32016622249999993,0.33411764499999985,False,3.856978055499538,3.772311,26.122820306263506,90.0,98.79757406168763,90.0,375.6080484510507,
0.36460000000000026,2dm-2078,2dm-5274,mp-572822,bottom-up,HfO2,Hf1 O2,AB2,Hf-O,2,mp-572822_sub_round2highcri2-static,11,P2_1/m,Hf|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.36460000000000026,-5.6635,-6.0281,False,False,-110.95748278,-9.246456898333333,-100.2599369,-8.354994741666667,-9.246456898333333,-8.354994741666667,0.0,0.0,,0.932985045833334,False,4.079321,6.722760273853665,28.95350578169236,92.29596981984278,90.0,90.0,793.3921118655843,
0.0,2dm-2079,2dm-3526,mp-28677,bottom-up,AsSe,As1 Se1,AB,As-Se,2,mp-28677_sub_round2highcri2-relax,26,Pmc2_1,As|Se,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,,-79.69301965,-3.9846509825,-74.30789223,-3.7153946115,-3.9846509825,-3.7153946115,4.1e-06,4.1e-06,4.253650000052289e-05,0.19006603750000028,False,5.70702602,14.37222258,23.134393,90.0,90.0,90.0,1897.5441790371844,
0.0,2dm-2080,2dm-4341,mp-554799,bottom-up,NbI4,I4 Nb1,AB4,I-Nb,2,mp-554799_sub_round2highcri2-relax,1,P1,I|Nb,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-35.82910046,-3.582910046,-29.11197421,-2.911197421,-3.582910046,-2.911197421,2.0098665,2.0098665,,0.11926217749999868,False,7.435345138295461,7.427014665707489,22.912659489220463,102.87929000949126,99.55505633248285,91.78700065188093,1213.2842371374468,
0.0,2dm-2081,2dm-4834,mp-703914,bottom-up,AgO2,Ag1 O2,AB2,Ag-O,2,mp-703914_sub_round2highcri2-relax,164,P-3m1,Ag|O,164,P-3m1,2/m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-22.9760135,-3.8293355833333336,-16.38990507,-2.7316508450000003,-3.8293355833333336,-2.7316508450000003,2.0025764,2.0025764,0.11000526499999985,0.2624283163888892,False,3.2586676326863806,5.649271436287524,21.92104859656204,77.88415031734858,89.76802210101542,90.08099749259904,394.5535225867595,
0.031199999999999894,2dm-2082,2dm-4574,mp-628781,bottom-up,TeC,C1 Te1,AB,C-Te,2,mp-628781_sub_round2highcri2-relax,57,Pbcm,C|Te,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.031199999999999894,-1.9468,-1.978,False,False,-35.54455236,-4.443069045,-33.4373602,-4.179670025,-4.443069045,-4.179670025,-0.0,-0.0,0.06095404312500019,1.74024951125,False,3.63169311,10.80537654,22.971359,90.0,90.0,90.0,901.4377404952265,
0.4838,2dm-2083,2dm-5216,mvc-15384,bottom-up,BiSb,Bi1 Sb1,AB,Bi-Sb,2,mvc-15384_sub_round2highcri2-relax,1,P1,Bi|Sb,1,P1,1,triclinic,spglib,P 1,0.4838,-0.6697,-1.1535,True,False,-15.60819997,-3.9020499925,-10.69314311,-2.6732857775,-3.9020499925,-2.6732857775,0.0,0.0,,0.11095311250000028,False,4.473348547940735,4.797529332125665,22.475334658418333,91.84459240872911,92.26224074709188,89.98702325109431,481.717686535125,
1.5122,2dm-2084,2dm-3455,mp-27922,bottom-up,SiI2,I2 Si1,AB2,I-Si,2,mp-27922_sub_round2highcri2-relax,187,P-6m2,I|Si,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.5122,-1.3091,-2.8213,False,False,-8.24861962,-2.749539873333333,-7.47338237,-2.491127456666667,-2.749539873333333,-2.491127456666667,0.0,0.0,0.2133030377777776,0.4039094227777782,False,4.068767,4.068767825364066,23.838,90.0,90.0,120.00000095379318,341.7638882434855,
0.0,2dm-2085,2dm-4700,mp-978525,bottom-up,Sn3Mo,Mo1 Sn3,AB3,Mo-Sn,2,mp-978525_sub_round2highcri2-relax,191,P6/mmm,Mo|Sn,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-18.61655079,-4.6541376975,-9.35471183,-2.3386779575,-4.6541376975,-2.3386779575,1.8114325,1.8114325,0.6548891375000001,1.0684961512499997,False,5.77682454,5.7768241893936425,20.0,90.0,90.0,120.00000200767147,578.0147831621371,
0.0,2dm-2086,2dm-4039,mvc-13391,bottom-up,HfO2,Hf1 O2,AB2,Hf-O,2,mvc-13391_sub_round2highcri2-relax,191,P6/mmm,Hf|O,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,,,-17.92582162,-5.975273873333333,,-5.975273873333333,1.4022107,1.4022107,0.044242988333333066,,False,3.45906834,3.459067573964504,23.425704,90.0,90.0,119.99999776255211,242.74007477597326,
0.3168000000000002,2dm-2087,2dm-4906,mp-995181,bottom-up,SiSn,Si1 Sn1,AB,Si-Sn,2,mp-995181_sub_round2highcri2-relax,156,P3m1,Si|Sn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.3168000000000002,-2.6544,-2.9712,True,False,-8.0645299,-4.03226495,-5.49818571,-2.749092855,-4.03226495,-2.749092855,0.0,0.0,,0.6851170174999996,False,4.26630396,4.266303209368777,20.769747,90.0,90.0,119.9999985109109,327.38995984997484,
0.10870000000000024,2dm-2088,2dm-3782,mp-568128,bottom-up,TlS,S1 Tl1,AB,S-Tl,2,mp-568128_sub_round2highcri2-relax,156,P3m1,S|Tl,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.10870000000000024,-3.807,-3.9157,False,False,,,-3.86725262,-1.93362631,,-1.93362631,1.0193414,1.0193414,0.48408123625,,False,4.30076658,4.300766602493175,21.250951,90.0,90.0,119.99999982699173,340.40877692437107,
9.2199,2dm-2089,2dm-5245,mvc-13985,bottom-up,CF4,C1 F4,AB4,C-F,2,mvc-13985_sub_round2highcri2-relax,5,C2,C|F,5,C2,2,monoclinic,spglib,C 2y,9.2199,-0.0854,-9.3053,True,False,-51.60115884,-5.160115884,-43.49819266,-4.349819266,-5.160115884,-4.349819266,-0.0,-0.0,,0.02029290599999989,False,5.656964134406348,5.651344588560641,21.918698597972337,88.71227512839617,89.75097498486628,89.83899261183986,700.5426524192027,
0.0,2dm-2090,2dm-4906,mp-995181,bottom-up,SnPb,Pb1 Sn1,AB,Pb-Sn,2,mp-995181_sub_round2highcri2-relax,156,P3m1,Pb|Sn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,False,-6.6603835,-3.33019175,-2.07315005,-1.036575025,-3.33019175,-1.036575025,2e-07,2e-07,,0.5320370925000004,False,4.799547380000001,4.799546337169271,20.769747,90.0,90.0,119.99999820048336,414.3452057444579,
0.0,2dm-2091,2dm-4068,mvc-13455,bottom-up,CrSb2,Cr1 Sb2,AB2,Cr-Sb,2,mvc-13455_sub_round2highcri2-relax,10,P2/m,Cr|Sb,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-34.03015338,-5.671692230000001,-26.49251062,-4.415418436666667,-5.671692230000001,-4.415418436666667,4.5767437,4.5767437,,0.2923832400000004,False,4.4996486991933695,4.501004832696189,22.890756019032118,65.71875107007372,64.11396609918721,90.09366309650206,370.7993133740598,
1.2607,2dm-6432,2dm-5126,mvc-11686,bottom-up,PbO2,O2 Pb1,AB2,O-Pb,2,mvc-11686_sub_round2highcri2-relax,156,P3m1,O|Pb,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.2607,-4.6193,-5.88,False,False,-63.31985241,-5.2766543675,-50.38961782,-4.1991348183333335,-5.2766543675,-4.1991348183333335,0.0005677,0.0005677,,0.10066708250000023,False,6.8251553,6.825155720391251,22.029164,90.0,90.0,119.99999796247427,888.6970919820728,
0.0,2dm-2093,2dm-4903,mp-581693,bottom-up,TeP,P1 Te1,AB,P-Te,2,mp-581693_sub_round2highcri2-static,7,Pc,P|Te,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-94.32346779,-3.9301444912499996,-88.82269137,-3.70094547375,-3.9301444912499996,-3.70094547375,-4.37e-05,-4.37e-05,0.1515383741666665,0.34365378970238103,False,5.824475301185507,18.167785581782084,23.120845,90.0,90.0,100.55997834983354,2405.1608283495975,
1.2515,2dm-2094,2dm-5268,mp-685136,bottom-up,BiBr3,Bi1 Br3,AB3,Bi-Br,2,mp-685136_sub_round2highcri2-relax,187,P-6m2,Bi|Br,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.2515,-4.2163,-5.4678,True,False,-10.44727943,-2.6118198575,-7.40882378,-1.852205945,-2.6118198575,-1.852205945,0.0,0.0,0.19906316875000019,0.3595272037499999,False,5.20467606,5.2046751277854275,24.623946,90.0,90.0,120.0000059249444,577.6643766049885,
0.0,2dm-2095,2dm-5369,mvc-6083,bottom-up,I5N,I5 N1,AB5,I-N,2,mvc-6083_sub_round2highcri2-relax,51,Pmma,I|N,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,,,-17.88057596,-1.4900479966666669,,-1.4900479966666669,0.0333777,0.0333777,0.1695529699999998,,False,4.05975951,12.90779923,23.858436,90.0,90.0,90.0,1250.2431401522144,
7.874600000000001,2dm-2096,2dm-5245,mvc-13985,bottom-up,SiF4,F4 Si1,AB4,F-Si,2,mvc-13985_sub_round2highcri2-relax,1,P1,F|Si,1,P1,1,triclinic,spglib,P 1,7.874600000000001,-1.3813,-9.2559,False,False,-56.7255691,-5.67255691,-48.88166073,-4.888166073,-5.67255691,-4.888166073,0.0,0.0,-0.08177056899999968,0.044111648000000336,False,5.867307426942256,5.80044984582193,22.249047598593766,86.58811488050246,89.8958556820721,90.59789008768435,755.8167896640916,
0.0,2dm-2097,2dm-5407,mp-32554,bottom-up,Nb2Cl5,Cl5 Nb2,A2B5,Cl-Nb,2,mp-32554_sub_round2highcri2-static,8,Cm,Cl|Nb,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-35.87694755,-5.125278221428571,-30.38820788,-4.3411725542857145,-5.125278221428571,-4.3411725542857145,1.0132251,1.0132251,0.02751088714285732,0.33789505976190437,False,5.733176577715447,5.737977434563246,24.913893755669367,85.47867796943362,86.62101915964581,72.0858662391742,776.9065010549526,
1.8909999999999996,2dm-2098,2dm-4341,mp-554799,bottom-up,TaF4,F4 Ta1,AB4,F-Ta,2,mp-554799_sub_round2highcri2-relax,1,P1,F|Ta,1,P1,1,triclinic,spglib,P 1,1.8909999999999996,-3.2776,-5.1686,True,False,-68.07713211,-6.807713210999999,-57.5649339,-5.75649339,-6.807713210999999,-5.75649339,-0.0,-0.0,0.028016999999999292,0.15181454700000074,False,5.6617574890114195,5.211905411795579,22.51494355697973,87.94543165206228,91.73442240855094,99.12277384002772,655.3541570617087,
0.0,2dm-2099,2dm-5138,mp-569701,bottom-up,ErS3,Er1 S3,AB3,Er-S,2,mp-569701_sub_round2highcri2-relax,51,Pmma,Er|S,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-40.47715199,-5.05964399875,-36.96416341,-4.62052042625,-5.05964399875,-4.62052042625,1.17e-05,1.17e-05,0.042428331250000006,0.28632256773437526,False,3.57017506,3.58526648,30.429941,90.0,90.0,90.0,389.5041263660409,
0.6322000000000001,2dm-2100,2dm-5245,mvc-13985,bottom-up,CI4,C1 I4,AB4,C-I,2,mvc-13985_sub_round2highcri2-relax,1,P1,C|I,1,P1,1,triclinic,spglib,P 1,0.6322000000000001,-2.2108,-2.843,False,False,-24.17713219,-2.417713219,-21.22261015,-2.1222610150000003,-2.417713219,-2.1222610150000003,-0.0,-0.0,0.17878814899999984,0.6423785695000004,False,8.187077307800063,6.724538764034682,22.347617690012026,78.47428537441913,90.2164212489353,80.60365511997023,1188.504962308383,
0.0,2dm-2101,2dm-3804,mp-990084,bottom-up,Na2Br,Br1 Na2,AB2,Br-Na,2,mp-990084_sub_round2highcri2-relax,164,P-3m1,Br|Na,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-6.54917797,-2.183059323333333,-2.66042007,-0.8868066899999999,-2.183059323333333,-0.8868066899999999,2.72e-05,2.72e-05,0.1968661433333333,0.29274546499999987,False,4.05831059,4.058310212179284,23.407847,90.0,90.0,119.99999407560783,333.87403821757346,
0.0,2dm-2102,2dm-4883,mp-29663,bottom-up,RhPb3,Pb3 Rh1,AB3,Pb-Rh,2,mp-29663_sub_round2highcri2-relax,187,P-6m2,Pb|Rh,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-16.10846045,-4.0271151125,-7.35797285,-1.8394932125,-4.0271151125,-1.8394932125,-0.0003492,-0.0003492,0.5792769262499997,0.6549210825000005,False,4.43424223,4.4342425760825,24.981638,90.0,90.0,120.00000523128061,425.39304094383596,
1.1717000000000004,2dm-2103,2dm-5151,mvc-15178,bottom-up,NCl4,Cl4 N1,AB4,Cl-N,2,mvc-15178_sub_round2highcri2-static,1,P1,Cl|N,1,P1,1,triclinic,spglib,P 1,1.1717000000000004,-3.1753,-4.347,True,False,-26.69451198,-2.669451198,-23.23798131,-2.3237981309999998,-2.669451198,-2.3237981309999998,2.0017338,2.0017338,0.06794928000000011,0,False,6.13842446634232,6.898093566855556,22.49426030604603,100.28030257190278,93.83438668576197,74.15328065070052,901.4102994626364,
0.7440000000000002,2dm-2104,2dm-3782,mp-568128,bottom-up,BSe,B1 Se1,AB,B-Se,2,mp-568128_sub_round2highcri2-relax,156,P3m1,B|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.7440000000000002,-2.5216,-3.2656,False,True,,,-8.04946397,-4.024731985,,-4.024731985,0.1341718,0.1341718,0.18469305750000053,,False,3.2677452,3.267745203208918,21.250951,90.0,90.0,119.99999996751579,196.51937441040235,
0.0,2dm-2105,2dm-4910,mp-978259,bottom-up,Mg2Bi,Bi1 Mg2,AB2,Bi-Mg,2,mp-978259_sub_round2highcri2-static,115,P-4m2,Bi|Mg,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,0.04885269,0.01628423,,0.01628423,-0.0009433,-0.0009433,0.6036368483333333,,False,5.018379,4.989447,22.957399,90.0,90.0,90.0,574.8288453529858,
3.054800000000001,2dm-2106,2dm-4011,mvc-6067,bottom-up,NbF5,F5 Nb1,AB5,F-Nb,2,mvc-6067_sub_round2highcri2-static,51,Pmma,F|Nb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,3.054800000000001,-5.4441,-8.4989,True,False,,,-59.36366549,-4.946972124166667,,-4.946972124166667,0.0,0.0,0.033428959166665884,,False,3.658045,8.421913,23.595189,90.0,90.0,90.0,726.9143710445495,
0.0,2dm-2107,2dm-3098,mp-1001825,bottom-up,RbSr,Rb1 Sr1,AB,Rb-Sr,2,mp-1001825_sub_round2highcri2-static,11,P2_1/m,Rb|Sr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-3.76469388,-0.94117347,1.73064885,0.4326622125,-0.94117347,0.4326622125,0.2832015,0.2832015,0.28088665999999995,0.38625830000000005,False,4.213016173916261,4.075337,26.14661704650917,90.0,79.20414757098605,90.0,440.97773577035076,
0.0,2dm-2108,2dm-4574,mp-628781,bottom-up,SiTe,Si1 Te1,AB,Si-Te,2,mp-628781_sub_round2highcri2-relax,57,Pbcm,Si|Te,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.0,,,False,True,-32.66084538,-4.0826056725,-29.82307406,-3.7278842575,-4.0826056725,-3.7278842575,-0.0,-0.0,0.11571550937500019,0.2012851375000002,False,3.87692219,9.1725574,22.971359,90.0,90.0,90.0,816.8911894867152,
0.0,2dm-2109,2dm-4098,mp-32580,bottom-up,B2Te3,B2 Te3,A2B3,B-Te,2,mp-32580_sub_round2highcri2-static,1,P1,B|Te,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-41.33024174,-4.133024174,-38.76881049,-3.876881049,-4.133024174,-3.876881049,0.3097676,0.3097676,0.08109801299999964,0.42383554133333323,False,3.582240053021852,6.512730532863539,29.440056806131572,83.44814610478932,86.10384150021608,74.0420518120832,655.5789474337324,
0.6084999999999998,2dm-2110,2dm-5160,mvc-5746,bottom-up,BiO2,Bi1 O2,AB2,Bi-O,2,mvc-5746_sub_round2highcri2-relax,11,P2_1/m,Bi|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.6084999999999998,-3.8866,-4.4951,False,False,,,-53.69451837,-4.4745431975,,-4.4745431975,-0.0185516,-0.0185516,0.09754968458333302,,False,3.42891542,11.147314226414643,22.775404391218803,90.04691643517282,90.0,90.0,870.5484915788248,
0.0,2dm-2111,2dm-3098,mp-1001825,bottom-up,LiCa,Ca1 Li1,AB,Ca-Li,2,mp-1001825_sub_round2highcri2-relax,11,P2_1/m,Ca|Li,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-6.27098027,-1.5677450675,-1.38387282,-0.345968205,-1.5677450675,-0.345968205,3.27e-05,3.27e-05,0.36652247,0.40446583562500016,False,3.5392985298330544,3.3834591,26.18731540656486,90.0,100.19414829571276,90.0,308.6444747259718,
0.5717,2dm-2112,2dm-5216,mvc-15384,bottom-up,BiP,Bi1 P1,AB,Bi-P,2,mvc-15384_sub_round2highcri2-relax,1,P1,Bi|P,1,P1,1,triclinic,spglib,P 1,0.5717,-0.8597,-1.4314,False,False,-17.80342621,-4.4508565525,-14.15476245,-3.5386906125,-4.4508565525,-3.5386906125,0.0,0.0,,0.20085663095238093,False,4.102728170168948,4.3828442354987525,22.478157484464905,91.60599263458654,91.97846569339814,90.09582761599573,403.79261504852644,
0.0,2dm-2113,2dm-5442,mp-556485,bottom-up,ZnSe,Se1 Zn1,AB,Se-Zn,2,mp-556485_sub_round2highcri2-relax,156,P3m1,Se|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-69.68982043,-2.9037425179166667,-38.40125912,-1.6000524633333333,-2.9037425179166667,-1.6000524633333333,1.3573643,1.3573643,,0.18884051708333338,False,4.01677683,4.016777053904984,56.550342,90.0,90.0,120.00000741791463,790.1713257249454,
0.3201000000000003,2dm-2114,2dm-4847,mp-971683,bottom-up,Pb3N4,N4 Pb3,A3B4,N-Pb,2,mp-971683_sub_round2highcri2-relax,156,P3m1,N|Pb,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.3201000000000003,-1.9866,-2.3067,True,False,-35.84614681,-5.1208781157142855,-28.30138865,-4.043055521428571,-5.1208781157142855,-4.043055521428571,-0.0,-0.0,,1.015560380068572,False,6.943659190001955,6.9436435207438025,20.011135000021003,89.99984116040106,90.0001006542044,120.00003480142705,835.5607178191511,
0.0,2dm-2115,2dm-4681,mp-975653,bottom-up,PrTe3,Pr1 Te3,AB3,Pr-Te,2,mp-975653_sub_round2highcri2-relax,191,P6/mmm,Pr|Te,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-15.8677363,-3.966934075,-12.65157486,-3.162893715,-3.966934075,-3.162893715,-3.8e-06,-3.8e-06,,0.5869447687499996,False,6.460686,6.460685946415137,20.0,90.0,90.0,120.00000027436299,722.9660287088808,
0.23019999999999996,2dm-2116,2dm-4341,mp-554799,bottom-up,NbF4,F4 Nb1,AB4,F-Nb,2,mp-554799_sub_round2highcri2-relax,7,Pc,F|Nb,7,Pc,m,monoclinic,spglib,P -2yc,0.23019999999999996,-4.0566,-4.2868,True,False,-63.26754312,-6.326754312,-52.50864011,-5.250864011,-6.326754312,-5.250864011,2.000371,2.000371,,0.10905963096666582,False,5.1928784243178505,5.264647373655494,22.713020990343832,77.93679658242378,90.28817955412231,90.11640697041445,607.2239891508835,
0.0,2dm-2117,2dm-5268,mp-685136,bottom-up,I3N,I3 N1,AB3,I-N,2,mp-685136_sub_round2highcri2-relax,187,P-6m2,I|N,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-7.5318949,-1.882973725,-6.52289466,-1.630723665,-1.882973725,-1.630723665,0.7020331,0.7020331,0.2304955812499998,1.270124650625,False,4.19576537,4.195764822996052,24.623946,90.0,90.0,120.00000423378069,375.41411288795206,
0.9912000000000001,2dm-2118,2dm-5172,mp-34260,bottom-up,ZrBr4,Br4 Zr1,AB4,Br-Zr,2,mp-34260_sub_round2highcri2-relax,123,P4/mmm,Br|Zr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.9912000000000001,-4.6731,-5.6643,False,False,-21.27007259,-4.254014518,-18.08240093,-3.6164801859999995,-4.254014518,-3.6164801859999995,-0.0,-0.0,0.0008190040000002341,0,False,5.38758608,5.38758608,23.891423,90.0,90.0,90.0,693.4744453684033,
1.7745999999999995,2dm-2119,2dm-5268,mp-685136,bottom-up,PF3,F3 P1,AB3,F-P,2,mp-685136_sub_round2highcri2-static,187,P-6m2,F|P,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.7745999999999995,-4.3398,-6.1144,False,False,-17.39433841,-4.3485846025,-14.50892668,-3.62723167,-4.3485846025,-3.62723167,0.0,0.0,-0.044304993749999966,0.7164146979404755,False,3.84472,3.8447198350757628,24.623946,90.0,90.0,120.00000141899802,315.2228495582252,
0.0,2dm-2120,2dm-4593,mp-33154,bottom-up,AuBr2,Au1 Br2,AB2,Au-Br,2,mp-33154_sub_round2highcri2-relax,115,P-4m2,Au|Br,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-6.36344219,-2.1211473966666667,-3.81143304,-1.27047768,-2.1211473966666667,-1.27047768,0.0014512,0.0014512,0.1174283100000002,0.20673264708333328,False,3.86103801,3.86103801,23.530221,90.0,90.0,90.0,350.77946411286956,
0.0,2dm-2121,2dm-4959,mp-604915,bottom-up,MoSe,Mo1 Se1,AB,Mo-Se,2,mp-604915_sub_round2highcri2-static,129,P4/nmm,Mo|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-29.5595911,-7.389897775,-24.88697225,-6.2217430625,-7.389897775,-6.2217430625,0.3389728,0.3389728,,0.2885441512500009,False,3.810585,3.810585,23.354627,90.0,90.0,90.0,339.12221690801516,
0.0,2dm-2122,2dm-3804,mp-990084,bottom-up,K2I,I1 K2,AB2,I-K,2,mp-990084_sub_round2highcri2-static,164,P-3m1,I|K,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-6.06013205,-2.0200440166666667,-2.78943356,-0.9298111866666666,-2.0200440166666667,-0.9298111866666666,7.8e-05,7.8e-05,0.1672470433333334,0.22072139999999996,False,4.705117,4.705116880096073,23.407847,90.0,90.0,119.99999381240816,448.779460798324,
5.7246999999999995,2dm-2123,2dm-4672,mp-570782,bottom-up,BaF2,Ba1 F2,AB2,Ba-F,2,mp-570782_sub_round2highcri2-relax,2,P-1,Ba|F,2,P-1,-1,triclinic,spglib,-P 1,5.7246999999999995,-1.136,-6.8607,True,False,-32.3501205,-5.391686750000001,-25.93415906,-4.3223598433333335,-5.391686750000001,-4.3223598433333335,-0.0,-0.0,,0.37826558999999893,False,7.865298379896099,7.929098685796455,23.52113898531289,80.47067104594242,89.79892263936837,62.99463849515252,1284.617144134196,
1.3295,2dm-2124,2dm-4024,mp-684617,bottom-up,Sb2O3,O3 Sb2,A2B3,O-Sb,2,mp-684617_sub_round2highcri2-relax,1,P1,O|Sb,1,P1,1,triclinic,spglib,P 1,1.3295,1.4702,0.1407,True,False,-86.51821254,-5.767880836,-79.23748981,-5.282499320666667,-5.767880836,-5.282499320666667,-5.3e-06,-5.3e-06,0.011278455333332715,0.18973300350000066,False,3.8725301638195817,3.2810873593242165,38.345937619376905,88.99536607764043,94.24462551889741,89.57922544420839,485.79835502633597,
0.0,2dm-2125,2dm-5221,mvc-13836,bottom-up,NbCl5,Cl5 Nb1,AB5,Cl-Nb,2,mvc-13836_sub_round2highcri2-static,47,Pmmm,Cl|Nb,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,,,-20.41382898,-3.4023048300000003,,-3.4023048300000003,-0.0156542,-0.0156542,,,False,4.433098,6.180356,23.745806,90.0,90.0,90.0,650.5905330622768,
0.10629999999999984,2dm-2126,2dm-4098,mp-32580,bottom-up,Tl2Te3,Te3 Tl2,A2B3,Te-Tl,2,mp-32580_sub_round2highcri2-relax,1,P1,Te|Tl,1,P1,1,triclinic,spglib,P 1,0.10629999999999984,-1.3059,-1.4122,False,False,-28.5052361,-2.85052361,-17.57255704,-1.7572557039999999,-2.85052361,-1.7572557039999999,-0.0,-0.0,,0.1730626949999996,False,4.482528427787163,8.193905032798256,29.529567341824453,83.2558926466354,93.21780288017376,65.97863953917776,977.3353612748039,
0.0,2dm-2127,2dm-4959,mp-604915,bottom-up,MoS,Mo1 S1,AB,Mo-S,2,mp-604915_sub_round2highcri2-static,129,P4/nmm,Mo|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-31.19880776,-7.79970194,-26.98081264,-6.74520316,-7.79970194,-6.74520316,0.2573387,0.2573387,0.08991584999999969,0.34317357125000036,False,3.758046,3.758046,23.354627,90.0,90.0,90.0,329.8352890883669,
0.02839999999999998,2dm-2128,2dm-4660,mvc-14624,bottom-up,MoAs,As1 Mo1,AB,As-Mo,2,mvc-14624_sub_round2highcri2-static,12,C2/m,As|Mo,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.02839999999999998,-2.2064,-2.2348,False,False,-30.30289607,-7.5757240175,-25.7323713,-6.433092825,-7.5757240175,-6.433092825,-0.0,-0.0,0.33253297749999966,0.45468561392857243,False,3.2855539790612176,3.285662131671332,23.641631174733334,88.82941420365718,88.78249258038664,89.66632539845213,255.1020389412267,
0.5800000000000001,2dm-2129,2dm-5268,mp-685136,bottom-up,SbI3,I3 Sb1,AB3,I-Sb,2,mp-685136_sub_round2highcri2-static,187,P-6m2,I|Sb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.5800000000000001,-3.3528,-3.9328,True,False,-8.77310029,-2.1932750725,-6.91944656,-1.72986164,-2.1932750725,-1.72986164,-0.0,-0.0,0.07270989750000001,0.3403401074999999,False,5.390643,5.390641207840214,24.623946,90.0,90.0,120.00000486109803,619.682538382537,
0.27120000000000033,2dm-2130,2dm-4068,mvc-13455,bottom-up,CrN2,Cr1 N2,AB2,Cr-N,2,mvc-13455_sub_round2highcri2-static,12,C2/m,Cr|N,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.27120000000000033,-5.0873,-5.3585,False,False,-50.76735563,-8.461225938333333,-45.43483907,-7.572473178333333,-8.461225938333333,-7.572473178333333,0.0,0.0,0.04372174166666731,0.49561492420666653,False,3.395176693011867,5.114624822364783,22.673037560189375,73.31903145167955,77.57606559475089,70.5865012311084,352.5692267196386,
0.0,2dm-2131,2dm-3526,mp-28677,bottom-up,TeP,P1 Te1,AB,P-Te,2,mp-28677_sub_round2highcri2-relax,26,Pmc2_1,P|Te,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-78.88680231,-3.9443401154999997,-73.76172282,-3.6880861410000003,-3.9443401154999997,-3.6880861410000003,7.7e-06,7.7e-06,0.20139580649999944,0.32945816545238094,False,5.83431619,14.78363385,23.134393,90.0,90.0,90.0,1995.3967873455922,
1.0785,2dm-2132,2dm-4491,mp-997569,bottom-up,AlAs,Al1 As1,AB,Al-As,2,mp-997569_sub_round2highcri2-relax,127,P4/mbm,Al|As,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,1.0785,-2.8456,-3.9241,False,False,-32.22728286,-4.0284103575,-28.79432483,-3.59929060375,-4.0284103575,-3.59929060375,-0.0,-0.0,0.001677091249999929,0.6586132524999995,False,8.05459496,8.05459496,20.0,90.0,90.0,90.0,1297.5299993931478,
0.0,2dm-2133,2dm-4593,mp-33154,bottom-up,AuI2,Au1 I2,AB2,Au-I,2,mp-33154_sub_round2highcri2-relax,115,P-4m2,Au|I,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-6.13660634,-2.045535446666667,-3.52767001,-1.1758900033333333,-2.045535446666667,-1.1758900033333333,0.0014327,0.0014327,0.1260537966666666,0.10900040166666658,False,4.04908485,4.04908485,23.530221,90.0,90.0,90.0,385.78004683688886,
0.0,2dm-2134,2dm-3552,mp-21042,bottom-up,Ni3S4,Ni3 S4,A3B4,Ni-S,2,mp-21042_sub_round2highcri2-static,10,P2/m,Ni|S,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-33.21504784,-4.7450068342857135,-23.33010995,-3.33287285,-4.7450068342857135,-3.33287285,6.9e-06,6.9e-06,,0.45957855714285856,False,2.658925,7.020879565595254,25.16106757484883,102.80604711036364,90.0,90.0,458.0231150344291,
0.0,2dm-6433,2dm-3223,mp-1067644,bottom-up,PPd,P1 Pd1,AB,P-Pd,2,mp-1067644_sub_round2highcri2-static,187,P-6m2,P|Pd,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-9.66686723,-4.833433615,-7.3954548,-3.6977274,-4.833433615,-3.6977274,1.1e-06,1.1e-06,,0.9117016284090917,False,3.900494,3.9025259660299505,20.0,90.0,90.0,119.98277754850574,263.69469109724,
0.39970000000000017,2dm-2136,2dm-3782,mp-568128,bottom-up,AlTe,Al1 Te1,AB,Al-Te,2,mp-568128_sub_round2highcri2-relax,156,P3m1,Al|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.39970000000000017,-2.5734,-2.9731,False,True,,,-5.43334459,-2.716672295,,-2.716672295,0.0036931,0.0036931,,,False,4.14500289,4.145002908521543,21.250951,90.0,90.0,119.99999993199272,316.1976800768802,
0.18339999999999979,2dm-2137,2dm-3782,mp-568128,bottom-up,InSe,In1 Se1,AB,In-Se,2,mp-568128_sub_round2highcri2-relax,156,P3m1,In|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.18339999999999979,-3.3012,-3.4846,False,False,,,-3.64735373,-1.823676865,,-1.823676865,1.0001218,1.0001218,,,False,4.16777595,4.167775964836251,21.250951,90.0,90.0,119.99999980287413,319.68166796217497,
0.0,2dm-2138,,mp-977242,bottom-up,Cd3As,As1 Cd3,AB3,As-Cd,2,mp-977242_sub_round2highcri2-relax,191,P6/mmm,As|Cd,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-6.30475058,-1.576187645,1.27772541,0.3194313525,-1.576187645,0.3194313525,5e-07,5e-07,0.29282695875,0.3362159171874999,False,5.75469668,5.754696397715585,20.0,90.0,90.0,120.00000162265614,573.5951549713042,
0.0,2dm-2139,2dm-5191,mp-684588,bottom-up,Ge3Bi4,Bi4 Ge3,A3B4,Bi-Ge,2,mp-684588_sub_round2highcri2-static,5,C2,Bi|Ge,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-27.02322067,-3.8604600957142856,-12.62120356,-1.80302908,-3.8604600957142856,-1.80302908,-5e-07,-5e-07,0.11453698428571424,0.348285383571429,False,4.500242673405958,4.500243288404416,27.831195825048805,86.97468699353033,86.9746862075205,70.05019041436002,528.7179538486442,
0.0,2dm-2140,2dm-4903,mp-581693,bottom-up,BiTe,Bi1 Te1,AB,Bi-Te,2,mp-581693_sub_round2highcri2-relax,7,Pc,Bi|Te,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-84.16451344,-3.5068547266666665,-56.75536649,-2.3648069370833333,-3.5068547266666665,-2.3648069370833333,-3.41e-05,-3.41e-05,,0.20659948750000012,False,6.482809540527229,20.15099863568152,23.120845,90.0,90.0,100.56001035172153,2969.2386801412495,
0.6152000000000002,2dm-2141,2dm-4209,mp-569655,bottom-up,BAs,As1 B1,AB,As-B,2,mp-569655_sub_round2highcri2-static,127,P4/mbm,As|B,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.6152000000000002,-3.073,-3.6882,False,False,-40.15900579,-5.01987572375,-38.35959895,-4.79494986875,-5.01987572375,-4.79494986875,0.0,0.0,,0.7477331212500005,False,6.695296,6.70484778121808,19.991146951683287,111.51145515186772,90.0,90.0,834.9108512409034,
1.9237000000000002,2dm-2142,2dm-5151,mvc-15178,bottom-up,PCl4,Cl4 P1,AB4,Cl-P,2,mvc-15178_sub_round2highcri2-relax,1,P1,Cl|P,1,P1,1,triclinic,spglib,P 1,1.9237000000000002,-2.2446,-4.1683,False,False,-31.27137181,-3.127137181,-28.16658856,-2.816658856,-3.127137181,-2.816658856,0.0,0.0,0.07666406699999984,0.05515139975000016,False,5.9120395780829105,6.979779972071673,22.620751276500215,92.73982061749776,80.39919021123889,89.10602421491093,919.0497862677078,
0.0,2dm-2143,2dm-4574,mp-628781,bottom-up,SiSe,Se1 Si1,AB,Se-Si,2,mp-628781_sub_round2highcri2-static,57,Pbcm,Se|Si,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.0,,,False,True,-36.10974503,-4.51371812875,-33.9391371,-4.2423921375,-4.51371812875,-4.2423921375,4.6e-06,4.6e-06,0.0792439462499992,0.28313157874999995,False,3.556574,8.604517,22.971359,90.0,90.0,90.0,702.9833441214546,
0.0,2dm-2144,2dm-4510,mvc-11234,bottom-up,OsS2,Os1 S2,AB2,Os-S,2,mvc-11234_sub_round2highcri2-relax,164,P-3m1,Os|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-19.43969324,-6.4798977466666665,-17.1524137,-5.717471233333334,-6.4798977466666665,-5.717471233333334,1.8992439,1.8992439,0.14765311000000025,0.37478650833333305,False,3.41068821,3.4106879440134414,22.670328,90.0,90.0,120.00000248277401,228.38755252928146,
0.0,2dm-2145,2dm-5213,mp-684670,bottom-up,NiI2,I2 Ni1,AB2,I-Ni,2,mp-684670_sub_round2highcri2-static,2,P-1,I|Ni,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-17.15218408,-2.8586973466666667,-9.41265003,-1.568775005,-2.8586973466666667,-1.568775005,-9e-07,-9e-07,0.21286701499999983,0.18067899333333326,False,4.8393553531626505,4.55302165334649,24.989174360763986,84.28850323014609,91.2528192417141,89.5618060997288,547.7126334224724,
2.8818,2dm-2146,2dm-4316,mp-635425,bottom-up,AlI3,Al1 I3,AB3,Al-I,2,mp-635425_sub_round2highcri2-static,2,P-1,Al|I,2,P-1,-1,triclinic,spglib,-P 1,2.8818,-1.4524,-4.3342,False,False,-21.83111415,-2.72888926875,-18.34381473,-2.29297684125,-2.72888926875,-2.29297684125,-0.0,-0.0,,0.019777495000000034,False,7.623890683141122,8.033648657031062,23.231077202173687,97.97186270575592,98.80010265269449,88.17830398713731,1392.4300949237825,
0.0,2dm-6434,2dm-3223,mp-1067644,bottom-up,PtN,N1 Pt1,AB,N-Pt,2,mp-1067644_sub_round2highcri2-relax,187,P-6m2,N|Pt,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-11.85462836,-5.92731418,-9.82640112,-4.91320056,-5.92731418,-4.91320056,0.0011051,0.0011051,,1.0773363638100006,False,3.37380664,3.37455322672125,20.0,90.0,90.0,119.9926817039888,197.21008511138038,
0.0,2dm-2148,2dm-4094,mp-973626,bottom-up,Cd3Ag,Ag1 Cd3,AB3,Ag-Cd,2,mp-973626_sub_round2highcri2-relax,191,P6/mmm,Ag|Cd,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-4.49459687,-1.1236492175,5.07989306,1.269973265,-1.1236492175,1.269973265,-5.1e-06,-5.1e-06,0.45427680625,0.31250158950000007,False,5.78639848,5.786398366157266,20.0,90.0,90.0,119.99999547505297,579.9323222673665,
0.0,2dm-2149,2dm-5628,mp-608366,bottom-up,Bi6Au,Au1 Bi6,AB6,Au-Bi,2,mp-608366_sub_round2highcri2-relax,31,Pmn2_1,Au|Bi,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.0,,,False,True,-50.40858608,-3.6006132914285716,-24.95682332,-1.7826302371428573,-3.6006132914285716,-1.7826302371428573,-3.9e-06,-3.9e-06,0.23409750249999983,0.21881174392857128,False,3.49058761,11.18092075,29.060994,90.0,90.0,90.0,1134.1919925337536,
0.0,2dm-2150,2dm-3175,mp-1008600,bottom-up,ZrAs2,As2 Zr1,AB2,As-Zr,2,mp-1008600_sub_round2highcri2-static,164,P-3m1,As|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.51770729,-6.172569096666667,-16.20699585,-5.40233195,-6.172569096666667,-5.40233195,-0.0,-0.0,0.1824420300000007,0.6224121549999992,False,3.104147,3.1041471122316353,21.950498,90.0,90.0,120.00000946061559,183.17219206545283,
0.4383999999999997,2dm-2151,2dm-5369,mvc-6083,bottom-up,AsF5,As1 F5,AB5,As-F,2,mvc-6083_sub_round2highcri2-static,51,Pmma,As|F,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.4383999999999997,-6.7972,-7.2356,False,False,,,-35.22753677,-2.9356280641666666,,-2.9356280641666666,0.0,0.0,0.03880442499999992,,False,3.477145,8.486038,23.858436,90.0,90.0,90.0,703.995275355312,
0.0,2dm-2152,2dm-5369,mvc-6083,bottom-up,BiI5,Bi1 I5,AB5,Bi-I,2,mvc-6083_sub_round2highcri2-relax,51,Pmma,Bi|I,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,False,-23.64682493,-1.9705687441666668,-16.00281413,-1.3335678441666667,-1.9705687441666668,-1.3335678441666667,-5e-07,-5e-07,,0.26703332583333306,False,6.95201828,11.51936018,23.858436,90.0,90.0,90.0,1910.6504192268203,
0.04380000000000006,2dm-2153,,mp-977242,bottom-up,Hg3N,Hg3 N1,AB3,Hg-N,2,mp-977242_sub_round2highcri2-relax,191,P6/mmm,Hg|N,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.04380000000000006,-3.8636,-3.9074,False,False,-3.93004569,-0.9825114225,1.96641592,0.49160398,-0.9825114225,0.49160398,3.0009484,3.0009484,0.354054955,1.233374461905,False,6.28678468,6.286784289420103,20.0,90.0,90.0,120.00000205514911,684.5698434361084,
0.0,2dm-2154,2dm-4098,mp-32580,bottom-up,Ga2Se3,Ga2 Se3,A2B3,Ga-Se,2,mp-32580_sub_round2highcri2-relax,1,P1,Ga|Se,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-37.32586102,-3.732586102,-25.97978362,-2.597978362,-3.732586102,-2.597978362,0.0001873,0.0001873,0.20289610599999985,0.15883885200000014,False,3.858364521939832,6.787707074719499,29.441034572508514,82.56405053085207,85.2563597057946,73.89239969690925,733.6586985539791,
0.0,2dm-2155,2dm-5191,mp-684588,bottom-up,Ge3Sb4,Ge3 Sb4,A3B4,Ge-Sb,2,mp-684588_sub_round2highcri2-relax,5,C2,Ge|Sb,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-28.06937816,-4.009911165714286,-18.52024045,-2.6457486357142854,-4.009911165714286,-2.6457486357142854,2e-07,2e-07,0.21449881571428575,0.3299865078571429,False,4.633888413495581,4.633888366806267,27.843220043847523,87.10006393090272,87.10006395906018,72.55497272613866,569.2517370779278,
2.0653999999999995,2dm-2156,2dm-4928,mp-569679,bottom-up,CdSe,Cd1 Se1,AB,Cd-Se,2,mp-569679_sub_round2highcri2-static,129,P4/nmm,Cd|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.0653999999999995,-2.4161,-4.4815,True,False,-10.59412401,-2.6485310025,-5.14264875,-1.2856621875,-2.6485310025,-1.2856621875,0.0,0.0,0.13428594500000002,0.1809754775000001,False,4.495195,4.495195,22.990012,90.0,90.0,90.0,464.55407072503175,
2.7509,2dm-2157,2dm-5601,mp-560607,bottom-up,N2O3,N2 O3,A2B3,N-O,2,mp-560607_sub_round2highcri2-static,59,Pmmn,N|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.7509,-3.3374,-6.0883,True,False,-55.23828554,-5.523828554,-50.32313535,-5.032313535,-5.523828554,-5.032313535,-0.0,-0.0,0.04227073900000011,0.9392683557620014,False,2.252381,13.316522,21.157874,90.0,90.0,90.0,634.6067579074419,
3.5462,2dm-2158,2dm-3455,mp-27922,bottom-up,PbF2,F2 Pb1,AB2,F-Pb,2,mp-27922_sub_round2highcri2-static,187,P-6m2,F|Pb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,3.5462,-2.5778,-6.124,False,False,-13.79040319,-4.596801063333333,-9.84272156,-3.2809071866666666,-4.596801063333333,-3.2809071866666666,0.0,0.0,0.3847527411111109,0.28941998999999896,False,3.722898,3.7228977889511015,23.838,90.0,90.0,120.0000018752708,286.12953525624897,
3.6193999999999997,2dm-2159,2dm-4513,mp-684652,bottom-up,CaI2,Ca1 I2,AB2,Ca-I,2,mp-684652_sub_round2highcri2-static,5,C2,Ca|I,5,C2,2,monoclinic,spglib,C 2y,3.6193999999999997,-0.3845,-4.0039,True,False,-29.43547054,-3.270607837777778,-22.82752746,-2.5363919399999997,-3.270607837777778,-2.5363919399999997,-0.0,-0.0,,0.055259988888888945,False,4.468556,9.858194762453977,24.632547776752627,97.49973734561233,90.0,103.09942874098135,1047.3410681168657,
0.0,2dm-2160,2dm-4959,mp-604915,bottom-up,CrTe,Cr1 Te1,AB,Cr-Te,2,mp-604915_sub_round2highcri2-relax,129,P4/nmm,Cr|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-25.40543765,-6.3513594125,-19.62922192,-4.90730548,-6.3513594125,-4.90730548,-0.6275422,-0.6275422,0.07959467249999985,0.21196747124999948,False,3.62472489,3.62472489,23.354627,90.0,90.0,90.0,306.8478152765856,
0.0,2dm-2161,2dm-5191,mp-684588,bottom-up,Sn3Sb4,Sb4 Sn3,A3B4,Sb-Sn,2,mp-684588_sub_round2highcri2-static,5,C2,Sb|Sn,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-26.93120394,-3.8473148485714286,-17.86969532,-2.5528136171428573,-3.8473148485714286,-2.5528136171428573,7e-07,7e-07,,0.22971907071428577,False,4.901008192925003,4.901007566574346,27.842792462211793,88.56438133450506,88.56438022758869,68.99478109645719,624.0499886540493,
0.0,2dm-6435,2dm-3223,mp-1067644,bottom-up,SbPd,Pd1 Sb1,AB,Pd-Sb,2,mp-1067644_sub_round2highcri2-relax,187,P-6m2,Pd|Sb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-8.28287222,-4.14143611,-5.42606015,-2.713030075,-4.14143611,-2.713030075,-3.6e-06,-3.6e-06,,0.9545489949999997,False,4.38102342,4.381538934939108,20.0,90.0,90.0,119.99610804267719,332.4910107893536,
0.30340000000000006,2dm-2163,2dm-5191,mp-684588,bottom-up,Sn3N4,N4 Sn3,A3B4,N-Sn,2,mp-684588_sub_round2highcri2-relax,166,R-3m,N|Sn,166,R-3m,-3m,trigonal,spglib,"-R 3 2""",0.30340000000000006,0.6357,0.3323,False,False,-41.44226248,-5.920323211428571,-34.41021176,-4.915744537142857,-5.920323211428571,-4.915744537142857,-0.0,-0.0,0.03301593999999941,0.3422598007828581,False,3.37319384771052,3.3731938451476142,28.176922441932835,97.46559297321437,97.46559297133757,60.02940714931333,274.59348422006985,
0.0,2dm-2164,2dm-4910,mp-978259,bottom-up,Mg2Sb,Mg2 Sb1,AB2,Mg-Sb,2,mp-978259_sub_round2highcri2-static,115,P-4m2,Mg|Sb,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-1.72297018,-0.5743233933333333,,-0.5743233933333333,0.0056813,0.0056813,0.6470490883333334,,False,4.792205,4.789526,22.957399,90.0,90.0,90.0,526.9271854457498,
0.0,2dm-2165,2dm-3342,mp-1008902,bottom-up,LuBi2,Bi2 Lu1,AB2,Bi-Lu,2,mp-1008902_sub_round2highcri2-static,21,C222,Bi|Lu,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-12.82917979,-4.2763932633333335,-7.23726265,-2.412420883333333,-4.2763932633333335,-2.412420883333333,-1e-07,-1e-07,,0.3095354883333332,False,3.41594,3.5087174883579615,25.031709,90.0,90.0,119.1290937171063,262.07437234672096,
0.0,2dm-2166,2dm-4094,mp-973626,bottom-up,Cd3Au,Au1 Cd3,AB3,Au-Cd,2,mp-973626_sub_round2highcri2-relax,191,P6/mmm,Au|Cd,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-5.3546945,-1.338673625,3.81545317,0.9538632925,-1.338673625,0.9538632925,3e-07,3e-07,0.44435648875,0.2970489337500002,False,5.75066607,5.750665954152583,20.0,90.0,90.0,119.99999551599161,572.7919919930721,
1.8357,2dm-2167,2dm-5398,mvc-14580,bottom-up,PO2,O2 P1,AB2,O-P,2,mvc-14580_sub_round2highcri2-static,2,P-1,O|P,2,P-1,-1,triclinic,spglib,-P 1,1.8357,-2.7412,-4.5769,False,False,,,-74.09013532,-6.1741779433333335,,-6.1741779433333335,-0.0,-0.0,0.048205421666666304,,False,3.0366347711493065,9.931210393383376,24.12206952505628,84.1317726536756,69.51628486061605,79.7481215922291,669.954203060324,
0.0,2dm-2168,2dm-3175,mp-1008600,bottom-up,ZrSb2,Sb2 Zr1,AB2,Sb-Zr,2,mp-1008600_sub_round2highcri2-static,164,P-3m1,Sb|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.51094627,-5.83698209,-14.47988095,-4.826626983333333,-5.83698209,-4.826626983333333,7e-07,7e-07,0.12912172000000055,0.32261204624999973,False,3.299069,3.2990696285936436,21.950498,90.0,90.0,120.00000372408739,206.89875325272013,
0.0,2dm-6436,2dm-4065,mp-862998,bottom-up,Sn2O5,O5 Sn2,A2B5,O-Sn,2,mp-862998_sub_round2highcri2-relax,30,Pnc2,O|Sn,30,Pnc2,mm2,orthorhombic,spglib,P 2 -2bc,0.0,,,False,True,-78.15363716,-5.582402654285715,-63.94021532,-4.567158237142857,-5.582402654285715,-4.567158237142857,0.1946425,0.1946425,,0.40818496553571393,False,3.83665891,6.62042498,24.876722,90.0,90.0,90.0,631.8765124647549,
0.6955,2dm-2170,2dm-4844,mvc-12615,bottom-up,TaO2,O2 Ta1,AB2,O-Ta,2,mvc-12615_sub_round2highcri2-relax,6,Pm,O|Ta,6,Pm,m,monoclinic,spglib,P -2y,0.6955,-2.8659,-3.5614,False,False,,,-105.22961076,-8.76913423,,-8.76913423,-0.0,-0.0,,,False,5.3300524665735365,6.228507658725875,21.99889817896387,89.96732105149151,91.25737532508693,90.00120624355975,730.1494455224206,
0.2522000000000002,2dm-2171,2dm-5369,mvc-6083,bottom-up,SbCl5,Cl5 Sb1,AB5,Cl-Sb,2,mvc-6083_sub_round2highcri2-relax,51,Pmma,Cl|Sb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.2522000000000002,-4.7787,-5.0309,True,False,,,-26.52283265,-2.210236054166667,,-2.210236054166667,0.0,0.0,0.08900501333333333,,False,3.81393107,12.81747151,23.858436,90.0,90.0,90.0,1166.3185184773483,
0.0,2dm-2172,2dm-5191,mp-684588,bottom-up,Sb4C3,C3 Sb4,A3B4,C-Sb,2,mp-684588_sub_round2highcri2-relax,5,C2,C|Sb,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-35.84308408,-5.120440582857142,-34.00402363,-4.8577176614285715,-5.120440582857142,-4.8577176614285715,2e-06,2e-06,0.03815867857142852,1.1915181382142856,False,3.4387634136565994,3.438763403949011,28.085895913410486,75.3327233730557,75.33272340311242,63.06600460407902,282.7260851298373,
0.0,2dm-2173,2dm-4910,mp-978259,bottom-up,Ca2Sb,Ca2 Sb1,AB2,Ca-Sb,2,mp-978259_sub_round2highcri2-relax,25,Pmm2,Ca|Sb,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,,,-4.08974091,-1.3632469699999998,,-1.3632469699999998,0.4246169,0.4246169,0.7227026883333336,,False,4.93059399,5.1067139,22.957399,90.0,90.0,90.0,578.0473996326187,
0.0,2dm-2174,2dm-4681,mp-975653,bottom-up,PrSe3,Pr1 Se3,AB3,Pr-Se,2,mp-975653_sub_round2highcri2-relax,191,P6/mmm,Pr|Se,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-17.7788424,-4.4447106,-15.2538276,-3.8134569,-4.4447106,-3.8134569,1e-06,1e-06,0.5033270262500005,0.5932083534765624,False,5.92097632,5.920976278148371,20.0,90.0,90.0,120.00000023381969,607.2216836549687,
0.0,2dm-2175,2dm-4374,mp-850099,bottom-up,AuSe2,Au1 Se2,AB2,Au-Se,2,mp-850099_sub_round2highcri2-static,115,P-4m2,Au|Se,115,P-4m2,mm2,tetragonal,spglib,P -4 -2,0.0,,,False,True,-19.1626664,-3.193777733333333,-14.70433381,-2.4507223016666666,-3.193777733333333,-2.4507223016666666,7.7e-06,7.7e-06,0.04043634500000026,0.2911295154687501,False,2.890742,5.756655157722755,22.829426914160592,89.9359164232479,90.0,90.0,379.9043662377203,
8.4145,2dm-2176,2dm-4316,mp-635425,bottom-up,BF3,B1 F3,AB3,B-F,2,mp-635425_sub_round2highcri2-relax,4,P2_1,B|F,4,P2_1,2,monoclinic,spglib,P 2yb,8.4145,-0.6096,-9.0241,False,False,-46.68143911,-5.83517988875,-41.15428303,-5.14428537875,-5.83517988875,-5.14428537875,0.0,0.0,0.03617212749999954,0.030761489687500365,False,3.4967995918805737,6.104410419869921,22.956578162254527,76.56629703054017,94.9260003501133,88.98002383791084,474.5004452373994,
2.7998000000000003,2dm-2177,2dm-5328,mp-571387,bottom-up,CaBr2,Br2 Ca1,AB2,Br-Ca,2,mp-571387_sub_round2highcri2-static,51,Pmma,Br|Ca,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.7998000000000003,-2.1803,-4.9801,True,False,-22.06188824,-3.676981373333333,-17.80458465,-2.967430775,-3.676981373333333,-2.967430775,-0.0,-0.0,0.07491411833333306,0.12909165666666667,False,4.092595,7.344858,23.548695,90.0,90.0,90.0,707.8626832438005,
0.0,2dm-2178,2dm-4374,mp-850099,bottom-up,AgS2,Ag1 S2,AB2,Ag-S,2,mp-850099_sub_round2highcri2-static,6,Pm,Ag|S,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-21.08918763,-3.514864605,-16.50009544,-2.7500159066666665,-3.514864605,-2.7500159066666665,-1.55e-05,-1.55e-05,-0.1592279116666666,0,False,3.28676,5.64624749337487,22.89072458016382,97.1822976617993,90.0,90.0,421.4696036731891,
0.0,2dm-2179,2dm-4377,mp-849098,bottom-up,TaS2,S2 Ta1,AB2,S-Ta,2,mp-849098_sub_round2highcri2-relax,47,Pmmm,S|Ta,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-21.2323138,-7.077437933333333,-19.47393971,-6.491313236666667,-7.077437933333333,-6.491313236666667,-2.3e-06,-2.3e-06,0.024973540000000405,0.6773595633333338,False,3.3333749881946684,3.43231727,23.445355580719127,90.0,90.60572588384137,90.0,268.2280249244617,
0.0,2dm-2180,2dm-3456,mp-22562,bottom-up,YSe,Se1 Y1,AB,Se-Y,2,mp-22562_sub_round2highcri2-static,129,P4/nmm,Se|Y,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-26.41943831,-6.6048595775,-22.56210588,-5.64052647,-6.6048595775,-5.64052647,5.28e-05,5.28e-05,0.008083799999999641,0.13438917750000012,False,3.945892090905807,3.9458930054821555,23.289565,90.0,90.0,89.9846810192449,362.6200978235614,
4.3256,2dm-2181,2dm-4672,mp-570782,bottom-up,MgBr2,Br2 Mg1,AB2,Br-Mg,2,mp-570782_sub_round2highcri2-relax,2,P-1,Br|Mg,2,P-1,-1,triclinic,spglib,-P 1,4.3256,-1.9303,-6.2559,True,False,-18.01265573,-3.002109288333333,-12.84456344,-2.1407605733333335,-3.002109288333333,-2.1407605733333335,-0.0,-0.0,0.04885171333333327,0.1299039883333335,False,7.43026571658513,7.458918259950885,23.508904259816013,82.93668902437705,89.50949800442706,65.56166787424337,1175.8798865256697,
0.0,2dm-2182,2dm-3804,mp-990084,bottom-up,Rb2I,I1 Rb2,AB2,I-Rb,2,mp-990084_sub_round2highcri2-static,164,P-3m1,I|Rb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-5.91227903,-1.9707596766666666,-3.14496523,-1.0483217433333334,-1.9707596766666666,-1.0483217433333334,5.55e-05,5.55e-05,0.15042796000000003,0.1912907066666667,False,4.966419,4.966418732820059,23.407847,90.0,90.0,119.99999511891906,500.0101417555539,
0.0,2dm-2183,2dm-4374,mp-850099,bottom-up,Te2Au,Au1 Te2,AB2,Au-Te,2,mp-850099_sub_round2highcri2-static,115,P-4m2,Au|Te,115,P-4m2,mm2,tetragonal,spglib,P -4 -2,0.0,,,False,True,-18.58879412,-3.0981323533333334,-13.33107312,-2.22184552,-3.0981323533333334,-2.22184552,-3.1e-06,-3.1e-06,-0.01971798833333338,0.17153058666666654,False,3.250544,6.394734673467852,22.825444509654485,90.09720233537628,90.0,90.0,474.4573706059956,
0.0,2dm-2184,2dm-3422,mp-1861,bottom-up,TeAu2,Au2 Te1,AB2,Au-Te,2,mp-1861_sub_round2highcri2-static,191,P6/mmm,Au|Te,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-18.61801208,-3.103002013333333,-10.45101714,-1.74183619,-3.103002013333333,-1.74183619,5.9e-06,5.9e-06,0.053788008333333304,0.16873669666666702,False,4.822659,4.822657704023477,24.537695,90.0,90.0,120.00000203017203,494.2394184880601,
0.15690000000000026,2dm-2185,2dm-3782,mp-568128,bottom-up,InS,In1 S1,AB,In-S,2,mp-568128_sub_round2highcri2-relax,156,P3m1,In|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.15690000000000026,-3.3669,-3.5238,False,False,,,-4.4999297,-2.24996485,,-2.24996485,1.0072956,1.0072956,0.2825612887500002,,False,3.99426412,3.9942641396200695,21.250951,90.0,90.0,119.99999983751034,293.6179233283283,
0.0,2dm-2186,,mp-7096,bottom-up,Fe3Te4,Fe3 Te4,A3B4,Fe-Te,2,mp-7096_sub_round2highcri2-relax,164,P-3m1,Fe|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-37.54526594,-5.36360942,-27.33000247,-3.904286067142857,-5.36360942,-3.904286067142857,-0.0004537,-0.0004537,,0.20719602000000048,False,3.8275291,3.827528290851545,27.542022,90.0,90.0,120.00000699313351,349.43252998284663,
0.4036000000000002,2dm-2187,2dm-4574,mp-628781,bottom-up,SnTe,Sn1 Te1,AB,Sn-Te,2,mp-628781_sub_round2highcri2-relax,57,Pbcm,Sn|Te,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.4036000000000002,-1.9485,-2.3521,False,False,-29.84468935,-3.73058616875,-18.65042263,-2.33130282875,-3.73058616875,-2.33130282875,-0.0,-0.0,0.14317669312500003,0.13087170125000025,False,4.30248759,12.00020574,22.971359,90.0,90.0,90.0,1186.028178379708,
0.0,2dm-2188,2dm-4921,mp-850032,bottom-up,Fe3Se4,Fe3 Se4,A3B4,Fe-Se,2,mp-850032_sub_round2highcri2-relax,11,P2_1/m,Fe|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-80.80415142,-5.771725101428571,-62.05259643,-4.432328316428571,-5.771725101428571,-4.432328316428571,0.0094054,0.0094054,,0.1544373192857149,False,3.48079164,5.762246988781819,28.10595890746858,91.6777101136041,90.0,90.0,563.484654053695,
0.0,2dm-2189,2dm-5407,mp-32554,bottom-up,V2I5,I5 V2,A2B5,I-V,2,mp-32554_sub_round2highcri2-static,8,Cm,I|V,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-27.97910108,-3.99701444,-21.1319595,-3.0188513571428572,-3.99701444,-3.0188513571428572,5.0019863,5.0019863,0.03501129428571392,0.10693877000000018,False,6.579605549843243,6.593193676976052,24.91274156454249,85.40781348437527,86.78621720024412,75.0156597432636,1039.9281178629637,
0.6608,2dm-2190,2dm-4574,mp-628781,bottom-up,SnS,S1 Sn1,AB,S-Sn,2,mp-628781_sub_round2highcri2-relax,57,Pbcm,S|Sn,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.6608,-2.4749,-3.1357,False,False,-35.09970354,-4.3874629425,-25.63433953,-3.20429244125,-4.3874629425,-3.20429244125,0.0,0.0,0.1290770868750002,0.12502455500000043,False,3.83903739,12.22965963,22.971359,90.0,90.0,90.0,1078.5080750867828,
0.19709999999999983,2dm-2191,2dm-4011,mvc-6067,bottom-up,TaCl5,Cl5 Ta1,AB5,Cl-Ta,2,mvc-6067_sub_round2highcri2-static,51,Pmma,Cl|Ta,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.19709999999999983,-4.099,-4.2961,True,False,,,-45.793669,-3.8161390833333333,,-3.8161390833333333,0.0,0.0,,,False,4.398112,11.119788,23.595189,90.0,90.0,90.0,1153.9480366326452,
2.4692999999999996,2dm-2192,,mp-684654,bottom-up,As2O3,As2 O3,A2B3,As-O,2,mp-684654_sub_round2highcri2-static,6,Pm,As|O,6,Pm,m,monoclinic,spglib,P -2y,2.4692999999999996,-1.4494,-3.9187,False,False,-29.25420518,-5.850841036,-27.12096171,-5.424192342,-5.850841036,-5.424192342,-0.0,-0.0,0.04934131600000047,0.19337400299999885,False,2.9025378574378666,3.9790705911596995,24.64074955769613,83.65478116608013,70.3517059952336,88.06961748801511,266.3720609348087,
0.0,2dm-2193,2dm-4350,mp-615366,bottom-up,Te2Ru,Ru1 Te2,AB2,Ru-Te,2,mp-615366_sub_round2highcri2-relax,54,Pcca,Ru|Te,54,Pcca,mmm,orthorhombic,spglib,-P 2a 2ac,0.0,,,False,True,-61.97355307,-5.164462755833333,-48.9863879,-4.082198991666666,-5.164462755833333,-4.082198991666666,2.17e-05,2.17e-05,,0.3565653091666663,False,6.550903871617852,6.525314237127784,22.948977179144382,89.83810716951051,90.08505743923266,89.9954980445576,980.988186994439,
1.6915999999999998,2dm-2194,2dm-3455,mp-27922,bottom-up,CCl2,C1 Cl2,AB2,C-Cl,2,mp-27922_sub_round2highcri2-static,187,P-6m2,C|Cl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.6915999999999998,-2.9891,-4.6807,False,False,-8.18107577,-2.7270252566666664,-7.78659517,-2.5955317233333335,-2.7270252566666664,-2.5955317233333335,0.0,0.0,,1.7021555573958334,False,3.224218,3.2242182638441212,23.838,90.0,90.0,119.99999729302039,214.6096720674424,
0.0,2dm-2195,2dm-3804,mp-990084,bottom-up,Li2I,I1 Li2,AB2,I-Li,2,mp-990084_sub_round2highcri2-relax,164,P-3m1,I|Li,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-6.41819789,-2.139399296666667,-4.78974601,-1.5965820033333333,-2.139399296666667,-1.5965820033333333,-1.6e-06,-1.6e-06,0.25150745666666663,0.46274055666666625,False,3.98623225,3.986231893872888,23.407847,90.0,90.0,119.99999426413378,322.1196992646347,
2.0244,2dm-2196,2dm-5342,mp-608439,bottom-up,Sn2O3,O3 Sn2,A2B3,O-Sn,2,mp-608439_sub_round2highcri2-relax,59,Pmmn,O|Sn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.0244,-0.1779,-2.2023,False,False,-57.6558388,-5.765583879999999,-46.01949264,-4.601949264,-5.765583879999999,-4.601949264,0.0,0.0,0.0470191419999999,0.311630494500001,False,4.475590115551502,4.50425377,25.527089961347944,90.0,91.03379039817806,90.0,514.521786839725,
0.5535000000000001,2dm-2197,2dm-4574,mp-628781,bottom-up,SnSe,Se1 Sn1,AB,Se-Sn,2,mp-628781_sub_round2highcri2-relax,57,Pbcm,Se|Sn,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.5535000000000001,-2.409,-2.9625,False,False,-32.54124408,-4.06765551,-22.10954598,-2.7636932475,-4.06765551,-2.7636932475,0.0,0.0,0.13939688687500018,0.11468071250000023,False,4.01678741,11.97055208,22.971359,90.0,90.0,90.0,1104.535596502737,
0.0,2dm-2198,2dm-5407,mp-32554,bottom-up,V2Cl5,Cl5 V2,A2B5,Cl-V,2,mp-32554_sub_round2highcri2-relax,8,Cm,Cl|V,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-34.74558135,-4.963654478571429,-28.23782281,-4.033974687142857,-4.963654478571429,-4.033974687142857,5.0009108,5.0009108,0.029031394285714107,0.14745609785714198,False,5.795985319389687,5.806308649323989,24.911606046083314,85.06000970571777,86.67816173998888,76.37105022805129,811.1103527980711,
0.0,2dm-2199,2dm-3899,mp-570286,bottom-up,AsSe,As1 Se1,AB,As-Se,2,mp-570286_sub_round2highcri2-relax,12,C2/m,As|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-15.6432287,-3.910807175,-14.52151838,-3.630379595,-3.910807175,-3.630379595,1.3e-06,1.3e-06,-0.0030496024999999705,0.26390984500000014,False,4.178448643768703,4.178448662645393,23.288772871053414,87.8192214185734,87.81922141587376,89.26532344934033,405.9936632229855,
3.3097,2dm-2200,2dm-5160,mvc-5746,bottom-up,PO2,O2 P1,AB2,O-P,2,mvc-5746_sub_round2highcri2-static,11,P2_1/m,O|P,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.3097,-1.2696,-4.5793,False,False,,,-72.65223062,-6.054352551666667,,-6.054352551666667,-0.0,-0.0,0.03231925666666591,,False,2.705883,9.527348929949508,22.775278202006884,90.51346110531647,90.0,90.0,587.1206244061268,
0.0,2dm-2201,2dm-3899,mp-570286,bottom-up,SeN,N1 Se1,AB,N-Se,2,mp-570286_sub_round2highcri2-relax,39,Aem2,N|Se,39,Aem2,mm2,orthorhombic,spglib,A 2 -2c,0.0,,,False,True,-18.65623302,-4.664058255,-17.82036175,-4.4550904375,-4.664058255,-4.4550904375,-9.3e-06,-9.3e-06,,1.0569275445131252,False,3.1480652637668545,3.1480652577460977,23.27419467290137,90.51759401777736,90.51759401163345,86.46792875401269,230.19876519885565,
0.0,2dm-2202,2dm-3089,mp-13862,bottom-up,B13Sb2,B13 Sb2,A2B13,B-Sb,2,mp-13862_sub_round2highcri2-relax,164,P-3m1,B|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-84.0731392,-5.604875946666667,-81.54766742,-5.436511161333333,-5.604875946666667,-5.436511161333333,0.0022375,0.0022375,0.028901590666667865,0.7335486042222223,False,4.95898403,4.958983631584833,25.085618,90.0,90.0,119.99999553795462,534.2454600983633,
2.755,2dm-2203,2dm-4928,mp-569679,bottom-up,ZnS,S1 Zn1,AB,S-Zn,2,mp-569679_sub_round2highcri2-static,129,P4/nmm,S|Zn,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.755,-2.1089,-4.8639,True,False,-13.09536628,-3.27384157,-7.93545714,-1.983864285,-3.27384157,-1.983864285,0.0,0.0,0.09570052500000004,0.2350844649999999,False,3.993441,3.993441,22.990012,90.0,90.0,90.0,366.6348491317104,
2.9781000000000004,2dm-2204,2dm-5328,mp-571387,bottom-up,SrBr2,Br2 Sr1,AB2,Br-Sr,2,mp-571387_sub_round2highcri2-static,51,Pmma,Br|Sr,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.9781000000000004,-2.1616,-5.1397,True,False,-21.76841604,-3.62806934,-17.87955493,-2.979925821666667,-3.62806934,-2.979925821666667,0.0,0.0,0.08699911999999976,0.1754511458333332,False,4.310607,7.933913,23.548695,90.0,90.0,90.0,805.3649195776538,
0.0,2dm-2205,2dm-4011,mvc-6067,bottom-up,VBr5,Br5 V1,AB5,Br-V,2,mvc-6067_sub_round2highcri2-relax,51,Pmma,Br|V,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,False,,,-32.47887689,-2.7065730741666667,,-2.7065730741666667,-6.53e-05,-6.53e-05,,,False,3.35802217,13.07288515,23.595189,90.0,90.0,90.0,1035.8061022931195,
0.0,2dm-2206,2dm-5191,mp-684588,bottom-up,P4Pb3,P4 Pb3,A3B4,P-Pb,2,mp-684588_sub_round2highcri2-relax,5,C2,P|Pb,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-31.26427977,-4.466325681428572,-25.00411647,-3.5720166385714287,-4.466325681428572,-3.5720166385714287,3.9e-06,3.9e-06,0.13392560714285695,0.2145180968027205,False,4.595586940161626,4.595586908233726,27.863350853803905,89.18685690188391,89.18685691718332,66.81809970725348,540.8673723506581,
0.6341000000000001,2dm-2207,2dm-4491,mp-997569,bottom-up,InN,In1 N1,AB,In-N,2,mp-997569_sub_round2highcri2-static,127,P4/mbm,In|N,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.6341000000000001,-2.8099,-3.444,False,False,-38.96131927,-4.87016490875,-28.50092942,-3.5626161775,-4.87016490875,-3.5626161775,0.0,0.0,0.0023191375000002346,0.5717728712500003,False,7.04525,7.04525,20.0,90.0,90.0,90.0,992.71095125,
0.0,2dm-2208,2dm-3782,mp-568128,bottom-up,BTe,B1 Te1,AB,B-Te,2,mp-568128_sub_round2highcri2-relax,156,P3m1,B|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,,,-7.02211446,-3.51105723,,-3.51105723,-1.04e-05,-1.04e-05,,,False,3.6214623,3.621462316759651,21.250951,90.0,90.0,119.99999984691135,241.36647131038376,
0.0,2dm-2209,2dm-4937,mp-557058,bottom-up,HgSe,Hg1 Se1,AB,Hg-Se,2,mp-557058_sub_round2highcri2-relax,156,P3m1,Hg|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-47.50097183,-1.9792071595833332,-23.41081152,-0.97545048,-1.9792071595833332,-0.97545048,1.3459413,1.3459413,,0.12719080541666705,False,4.35186675,4.351866579827679,56.585656,90.0,90.0,120.00000136953932,928.0858305778486,
1.8399,2dm-2210,2dm-5216,mvc-15384,bottom-up,AsN,As1 N1,AB,As-N,2,mvc-15384_sub_round2highcri2-relax,1,P1,As|N,1,P1,1,triclinic,spglib,P 1,1.8399,-1.1938,-3.0337,True,False,-24.51057547,-6.1276438675,-23.62922478,-5.907306195,-6.1276438675,-5.907306195,0.0,0.0,,0.17762750381000103,False,2.9773666938034666,4.019751125361859,22.480226349860764,91.68189217440441,91.53760803460378,89.9680064683315,268.8367357552024,
0.0,2dm-6437,2dm-3223,mp-1067644,bottom-up,NiN,N1 Ni1,AB,N-Ni,2,mp-1067644_sub_round2highcri2-static,187,P-6m2,N|Ni,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-12.52717265,-6.263586325,-9.07086743,-4.535433715,-6.263586325,-4.535433715,0.0033443,0.0033443,,0.6443120392066657,False,3.070818,3.072060485173103,20.0,90.0,90.0,119.98662190764296,163.41916875875998,
0.0,2dm-2212,2dm-4910,mp-978259,bottom-up,Be2Bi,Be2 Bi1,AB2,Be-Bi,2,mp-978259_sub_round2highcri2-static,115,P-4m2,Be|Bi,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-3.68586505,-1.2286216833333332,,-1.2286216833333332,0.9706121,0.9706121,,,False,4.363154,4.358066,22.957399,90.0,90.0,90.0,436.53294699079186,
0.9950999999999999,2dm-2213,2dm-5765,mvc-9819,bottom-up,AsO2,As1 O2,AB2,As-O,2,mvc-9819_sub_round2highcri2-relax,1,P1,As|O,1,P1,1,triclinic,spglib,P 1,0.9950999999999999,-1.396,-2.3911,False,False,,,-195.43309258,-5.428697016111111,,-5.428697016111111,-5.8e-06,-5.8e-06,0.03993054555555542,,False,5.711251080504837,7.087748309586987,33.358066480554264,100.70423395587525,89.36672213537112,66.41702348028156,1210.5439759031556,
0.01580000000000048,2dm-2214,2dm-4722,mvc-13958,bottom-up,SbCl5,Cl5 Sb1,AB5,Cl-Sb,2,mvc-13958_sub_round2highcri2-static,47,Pmmm,Cl|Sb,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.01580000000000048,-5.3671,-5.3829,False,False,-15.06766645,-2.511277741666667,-12.74246474,-2.1237441233333336,-2.511277741666667,-2.1237441233333336,-0.0017102,-0.0017102,0.1752745499999997,0.36152381333333317,False,6.101981,5.061911,23.758606,90.0,90.0,90.0,733.8483321250827,
0.6292,2dm-2215,2dm-4516,mp-863847,bottom-up,OsO3,O3 Os1,AB3,O-Os,2,mp-863847_sub_round2highcri2-static,12,C2/m,O|Os,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.6292,-4.8663,-5.4955,False,False,-58.73938359,-7.34242294875,-51.07176758,-6.3839709475,-7.34242294875,-6.3839709475,-0.0,-0.0,,0.11508070312499896,False,2.9872887378445694,8.297932416372044,23.183064799906806,74.22897818292347,81.87886078416427,79.5274982793088,541.2553733759707,
2.0254000000000003,2dm-2216,2dm-5328,mp-571387,bottom-up,CaI2,Ca1 I2,AB2,Ca-I,2,mp-571387_sub_round2highcri2-static,51,Pmma,Ca|I,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.0254000000000003,-1.6081,-3.6335,True,False,-19.23097265,-3.205162108333333,-14.7786715,-2.4631119166666666,-3.205162108333333,-2.4631119166666666,0.0,0.0,0.08064251333333328,0.12070571833333377,False,4.38042,7.708694,23.548695,90.0,90.0,90.0,795.1762577491843,
0.051899999999999835,2dm-2217,2dm-5369,mvc-6083,bottom-up,AsCl5,As1 Cl5,AB5,As-Cl,2,mvc-6083_sub_round2highcri2-static,51,Pmma,As|Cl,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.051899999999999835,-5.0473,-5.0992,True,False,,,-25.70939531,-2.142449609166667,,-2.142449609166667,-3.37e-05,-3.37e-05,0.10155487749999992,,False,3.590166,12.585564,23.858436,90.0,90.0,90.0,1078.0258699832295,
5.423,2dm-2218,2dm-5245,mvc-13985,bottom-up,SiCl4,Cl4 Si1,AB4,Cl-Si,2,mvc-13985_sub_round2highcri2-static,1,P1,Cl|Si,1,P1,1,triclinic,spglib,P 1,5.423,-0.8294,-6.2524,True,False,-37.8414379,-3.7841437900000003,-34.27579929,-3.427579929,-3.7841437900000003,-3.427579929,-0.0,-0.0,0.08763325299999991,0.025410443499999325,False,7.66451440683009,7.306771503837793,21.934487949055935,77.53943576135126,89.35870300674839,89.4392176126604,1199.349506200407,
0.0,2dm-2219,2dm-3899,mp-570286,bottom-up,SbSe,Sb1 Se1,AB,Sb-Se,2,mp-570286_sub_round2highcri2-static,12,C2/m,Sb|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-15.0081674,-3.75204185,-13.33776402,-3.334441005,-3.75204185,-3.334441005,3e-07,3e-07,0.008378505000000036,0.2725931075000001,False,4.152979805350611,4.152979342676893,23.273857916742767,89.47401702418291,89.47401717494961,89.8522520901899,401.374721194245,
0.0,2dm-2220,2dm-4700,mp-978525,bottom-up,Sn3W,Sn3 W1,AB3,Sn-W,2,mp-978525_sub_round2highcri2-relax,191,P6/mmm,Sn|W,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-19.60878173,-4.9021954325,-10.58812854,-2.647032135,-4.9021954325,-2.647032135,2.1412508,2.1412508,0.6954653037500003,1.3447591812499997,False,5.84307745,5.843077085518707,20.0,90.0,90.0,120.00000200684447,591.3490144294364,
1.1558000000000002,2dm-2221,2dm-4574,mp-628781,bottom-up,PbSe,Pb1 Se1,AB,Pb-Se,2,mp-628781_sub_round2highcri2-relax,57,Pbcm,Pb|Se,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,1.1558000000000002,-2.2318,-3.3876,False,False,-31.5223631,-3.9402953875,-21.57373537,-2.69671692125,-3.9402953875,-2.69671692125,0.0,0.0,0.12955643124999972,0.22516264249999995,False,4.17907483,12.22170647,22.971359,90.0,90.0,90.0,1173.2719441609083,
0.8853999999999997,2dm-2222,2dm-5123,mvc-671,bottom-up,Cr3O8,Cr3 O8,A3B8,Cr-O,2,mvc-671_sub_round2highcri2-relax,2,P-1,Cr|O,2,P-1,-1,triclinic,spglib,-P 1,0.8853999999999997,-5.3745,-6.2599,False,False,-74.17249399,-6.7429539990909095,-63.05450457,-5.732227688181818,-6.7429539990909095,-5.732227688181818,2.0141009,2.0141009,0.03761037090909092,0.12793832568181784,True,4.650607954576814,4.918078312927676,25.603998032361126,82.87439796616664,78.1816369905801,76.47179996990026,555.512100614371,
0.0,2dm-2223,2dm-3098,mp-1001825,bottom-up,BaNa,Ba1 Na1,AB,Ba-Na,2,mp-1001825_sub_round2highcri2-static,11,P2_1/m,Ba|Na,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-5.07633825,-1.2690845625,1.39459298,0.348648245,-1.2690845625,0.348648245,0.0579538,0.0579538,,0.36474805437500013,False,3.917459032151453,3.793121,25.875339661142462,90.0,96.5366780052431,90.0,381.9924108900383,
0.0,2dm-2224,2dm-5138,mp-569701,bottom-up,ErSe3,Er1 Se3,AB3,Er-Se,2,mp-569701_sub_round2highcri2-static,51,Pmma,Er|Se,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-36.8380682,-4.604758525,-31.76332465,-3.97041558125,-4.604758525,-3.97041558125,2e-06,2e-06,0.05334904500000004,0.3290305683398431,False,3.820091,3.851181,30.429941,90.0,90.0,90.0,447.6810889315917,
3.8228999999999997,2dm-2225,2dm-5245,mvc-13985,bottom-up,GeCl4,Cl4 Ge1,AB4,Cl-Ge,2,mvc-13985_sub_round2highcri2-static,1,P1,Cl|Ge,1,P1,1,triclinic,spglib,P 1,3.8228999999999997,-2.537,-6.3599,False,False,-32.93043371,-3.2930433710000004,-24.86456301,-2.486456301,-3.2930433710000004,-2.486456301,0.0,0.0,0.09336474799999994,0.034428712499999126,False,7.446059285155202,7.418626195685222,22.31291644267943,75.48806271047312,90.0200668495987,90.75205784724456,1193.1226319483224,
0.8461999999999998,2dm-2226,2dm-5216,mvc-15384,bottom-up,AsP,As1 P1,AB,As-P,2,mvc-15384_sub_round2highcri2-static,1,P1,As|P,1,P1,1,triclinic,spglib,P 1,0.8461999999999998,-1.8318,-2.678,False,False,-19.74416429,-4.9360410725,-19.1546289,-4.788657225,-4.9360410725,-4.788657225,-0.0,-0.0,,0.09558492095238069,False,3.5371217504322634,4.588469957718804,22.47997245307109,91.63087497824554,91.64694571627999,89.9983653063313,364.5508701292808,
1.936,2dm-2227,,mp-684654,bottom-up,Sb2O3,O3 Sb2,A2B3,O-Sb,2,mp-684654_sub_round2highcri2-static,1,P1,O|Sb,1,P1,1,triclinic,spglib,P 1,1.936,-0.7773,-2.7133,False,False,-28.65290281,-5.730580562,-25.97913549,-5.1958270980000005,-5.730580562,-5.1958270980000005,0.0,0.0,0.0733476039999994,0.22703327750000035,False,4.340832831883302,3.2429521602669378,25.082088831098357,67.93483630732737,80.03363616549123,68.40232521524872,304.0006233818859,
0.0,2dm-2228,2dm-4903,mp-581693,bottom-up,BiSe,Bi1 Se1,AB,Bi-Se,2,mp-581693_sub_round2highcri2-relax,7,Pc,Bi|Se,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-91.08626586,-3.7952610774999997,-66.10518758,-2.7543828158333334,-3.7952610774999997,-2.7543828158333334,0.0001545,0.0001545,,0.21891341833333344,False,6.06705468065382,19.04893329865032,23.120845,90.0,90.0,100.6334371781103,2626.2116161995136,
0.0,2dm-2229,2dm-4491,mp-997569,bottom-up,GaAs,As1 Ga1,AB,As-Ga,2,mp-997569_sub_round2highcri2-static,127,P4/mbm,As|Ga,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-28.61064258,-3.5763303225,-16.81656956,-2.102071195,-3.5763303225,-2.102071195,0.0198321,0.0198321,-0.0010707100000000302,0.6185709425000003,False,8.117196,8.117196,20.0,90.0,90.0,90.0,1317.77741804832,
0.15739999999999998,2dm-2230,2dm-5369,mvc-6083,bottom-up,SbBr5,Br5 Sb1,AB5,Br-Sb,2,mvc-6083_sub_round2highcri2-relax,51,Pmma,Br|Sb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.15739999999999998,-4.4421,-4.5995,False,False,,,-22.62497773,-1.8854148108333335,,-1.8854148108333335,0.0,0.0,0.1071157749999998,,False,4.00670087,13.7357395,23.858436,90.0,90.0,90.0,1313.0490110581077,
0.0,2dm-2231,2dm-4011,mvc-6067,bottom-up,NbI5,I5 Nb1,AB5,I-Nb,2,mvc-6067_sub_round2highcri2-relax,51,Pmma,I|Nb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,False,,,-31.20328093,-2.600273410833333,,-2.600273410833333,0.0173127,0.0173127,,,False,3.69939218,20.13164609,23.595189,90.0,90.0,90.0,1757.248258611465,
0.0,2dm-2232,2dm-3004,mp-13152,bottom-up,HfTe,Hf1 Te1,AB,Hf-Te,2,mp-13152_sub_round2highcri2-static,129,P4/nmm,Hf|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-27.25113325,-6.8127833125,-22.92733944,-5.73183486,-6.8127833125,-5.73183486,2.3033729,2.3033729,0.11802221750000008,0.4225656650000005,False,4.259816,4.259816,22.865869,90.0,90.0,90.0,414.92479867303285,
0.0,2dm-2233,2dm-5628,mp-608366,bottom-up,Sb6Au,Au1 Sb6,AB6,Au-Sb,2,mp-608366_sub_round2highcri2-static,31,Pmn2_1,Au|Sb,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.0,,,False,True,-52.28252398,-3.734465998571429,-41.86094201,-2.990067286428572,-3.734465998571429,-2.990067286428572,-5.2e-06,-5.2e-06,0.22463439107142813,0.30091290999999964,False,3.405302,11.879184,29.060994,90.0,90.0,90.0,1175.5814040112655,
0.0,2dm-2234,2dm-4834,mp-703914,bottom-up,AuO2,Au1 O2,AB2,Au-O,2,mp-703914_sub_round2highcri2-static,2,P-1,Au|O,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-24.81951584,-4.136585973333333,-18.93530317,-3.1558838616666667,-4.136585973333333,-3.1558838616666667,-0.0138712,-0.0138712,0.09672123499999996,0.16556815062499997,False,3.4584379596032946,5.554744145660087,21.95299147210489,75.21224472654073,91.71778812398765,93.34750576854334,407.01911906911766,
0.0,2dm-2235,2dm-3098,mp-1001825,bottom-up,RbCa,Ca1 Rb1,AB,Ca-Rb,2,mp-1001825_sub_round2highcri2-relax,11,P2_1/m,Ca|Rb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-4.05095426,-1.012738565,1.92221027,0.4805525675,-1.012738565,0.4805525675,0.0056253,0.0056253,0.30788412000000004,0.48262022000000004,False,4.028846058265067,3.85732426,26.036357773986282,90.0,98.48203104448864,90.0,400.1940653678371,
0.030899999999999928,2dm-2236,2dm-5213,mp-684670,bottom-up,PtBr2,Br2 Pt1,AB2,Br-Pt,2,mp-684670_sub_round2highcri2-static,2,P-1,Br|Pt,2,P-1,-1,triclinic,spglib,-P 1,0.030899999999999928,-3.9647,-3.9956,True,False,-18.48550172,-3.080916953333333,-13.94180737,-2.3236345616666667,-3.080916953333333,-2.3236345616666667,0.0,0.0,0.06821474000000016,0.256060842407408,False,4.863692195669253,4.599199685762513,24.880286779031824,86.44239170115306,84.28491071984952,78.16031324088392,541.5063547320799,
0.0,2dm-2237,2dm-4910,mp-978259,bottom-up,Sr2Bi,Bi1 Sr2,AB2,Bi-Sr,2,mp-978259_sub_round2highcri2-relax,25,Pmm2,Bi|Sr,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,,,-2.40397087,-0.8013236233333334,,-0.8013236233333334,0.2423912,0.2423912,,,False,5.23428719,5.54883541,22.957399,90.0,90.0,90.0,666.7792445540591,
0.0,2dm-2238,2dm-4910,mp-978259,bottom-up,Ba2P,Ba2 P1,AB2,Ba-P,2,mp-978259_sub_round2highcri2-relax,115,P-4m2,Ba|P,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-7.60889478,-2.53629826,,-2.53629826,0.5572992,0.5572992,0.5433327699999997,,False,4.93292699,4.93899458,22.957399,90.0,90.0,90.0,559.3271743748314,
3.2651000000000003,2dm-2239,2dm-4672,mp-570782,bottom-up,MgI2,I2 Mg1,AB2,I-Mg,2,mp-570782_sub_round2highcri2-static,2,P-1,I|Mg,2,P-1,-1,triclinic,spglib,-P 1,3.2651000000000003,-1.9315,-5.1966,True,False,-14.96130581,-2.4935509683333335,-9.50277781,-1.5837963016666665,-2.4935509683333335,-1.5837963016666665,-0.0,-0.0,0.05516666166666684,0.1166558649999998,False,8.004169674640211,8.022462603268462,23.506215048097175,83.1461889262697,89.35343418054481,66.68854366865351,1375.215574107017,
0.0,2dm-2240,2dm-4510,mvc-11234,bottom-up,RuSe2,Ru1 Se2,AB2,Ru-Se,2,mvc-11234_sub_round2highcri2-static,164,P-3m1,Ru|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.5812016,-5.5270672,-13.77889168,-4.592963893333333,-5.5270672,-4.592963893333333,1.6369126,1.6369126,0.06490681666666731,0.31455488916666585,False,3.470518,3.4705182145221483,22.670328,90.0,90.0,119.99999795525193,236.47055660089575,
0.0,2dm-2241,2dm-4574,mp-628781,bottom-up,SiS,S1 Si1,AB,S-Si,2,mp-628781_sub_round2highcri2-static,57,Pbcm,S|Si,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.0,,,False,True,-39.50371838,-4.9379647975,-38.31558183,-4.78944772875,-4.9379647975,-4.78944772875,-1.7e-06,-1.7e-06,-0.041783419375000186,0.3476719962499999,False,3.323188,8.322917,22.971359,90.0,90.0,90.0,635.3560412108515,
4.07,2dm-2242,2dm-4672,mp-570782,bottom-up,BeBr2,Be1 Br2,AB2,Be-Br,2,mp-570782_sub_round2highcri2-static,2,P-1,Be|Br,2,P-1,-1,triclinic,spglib,-P 1,4.07,-1.5766,-5.6466,True,False,-19.42284305,-3.2371405083333333,-16.57250442,-2.7620840700000002,-3.2371405083333333,-2.7620840700000002,-0.0,-0.0,0.05228988166666637,0.14310048666666653,False,6.385604894710211,6.392051215439453,23.510963120909295,82.90949258270881,90.14001648442931,67.56784103317426,878.9661365088037,
0.0,2dm-2243,2dm-3804,mp-990084,bottom-up,K2Br,Br1 K2,AB2,Br-K,2,mp-990084_sub_round2highcri2-static,164,P-3m1,Br|K,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-6.75857301,-2.25285767,-3.54576661,-1.1819222033333332,-2.25285767,-1.1819222033333332,1.46e-05,1.46e-05,0.16178117333333342,0.2060202866666665,False,4.529458,4.529456899519963,23.407847,90.0,90.0,119.9999934305855,415.8957658962744,
1.3103000000000007,2dm-2244,2dm-5268,mp-685136,bottom-up,SbCl3,Cl3 Sb1,AB3,Cl-Sb,2,mp-685136_sub_round2highcri2-relax,187,P-6m2,Cl|Sb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.3103000000000007,-4.1667,-5.477,True,False,-11.69370174,-2.923425435,-9.95089493,-2.4877237325,-2.923425435,-2.4877237325,-0.0,-0.0,0.17059580124999973,0.3618186093750002,False,4.85970159,4.859700780579441,24.623946,90.0,90.0,120.00000544161486,503.6251271999062,
0.0,2dm-2245,2dm-3089,mp-13862,bottom-up,Bi2B13,B13 Bi2,A2B13,B-Bi,2,mp-13862_sub_round2highcri2-static,164,P-3m1,B|Bi,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-82.97326494,-5.531550996000001,-77.98270525,-5.198847016666666,-5.531550996000001,-5.198847016666666,1.93e-05,1.93e-05,0.033448269333333336,0.7762713762222218,False,4.993163,4.993161881171689,25.085618,90.0,90.0,120.00000078723842,541.6351279177939,
1.5804000000000005,2dm-2246,2dm-4743,mp-638765,bottom-up,In2O3,In2 O3,A2B3,In-O,2,mp-638765_sub_round2highcri2-static,1,P1,In|O,1,P1,1,triclinic,spglib,P 1,1.5804000000000005,-3.4141,-4.9945,False,False,-26.53177631,-5.306355262,-20.18973665,-4.03794733,-5.306355262,-4.03794733,-0.0,-0.0,,0.3478072860000001,False,3.3579191528632726,5.886855801377166,22.967869814775682,102.38123620273667,96.25724038066393,90.03943865650065,440.682779418504,
0.0,2dm-2247,2dm-4921,mp-850032,bottom-up,Fe3Te4,Fe3 Te4,A3B4,Fe-Te,2,mp-850032_sub_round2highcri2-relax,11,P2_1/m,Fe|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-75.18424812,-5.370303437142858,-54.68734857,-3.9062391835714285,-5.370303437142858,-3.9062391835714285,1.0481062,1.0481062,,0.20050200285714315,False,3.81011095,6.306734630263693,28.10804176604301,92.62317937421584,90.0,90.0,674.7104708765123,
0.0,2dm-2248,2dm-5191,mp-684588,bottom-up,Ge3P4,Ge3 P4,A3B4,Ge-P,2,mp-684588_sub_round2highcri2-relax,5,C2,Ge|P,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-33.60328251,-4.80046893,-26.49851063,-3.7855015185714285,-4.80046893,-3.7855015185714285,-7e-07,-7e-07,0.0840088385714286,0.2693831189455782,False,4.08231656716561,4.082316532558081,27.846691144019594,87.49931390091257,87.49931392960649,73.94385269055884,445.3051530304745,
0.0,2dm-2249,2dm-4489,mp-977343,bottom-up,H3Pd,H3 Pd1,AB3,H-Pd,2,mp-977343_sub_round2highcri2-relax,191,P6/mmm,H|Pd,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-12.93036463,-3.2325911575,-10.88574595,-2.7214364875,-3.2325911575,-2.7214364875,-1.9e-06,-1.9e-06,0.18530646374999993,0.5614900331900001,False,3.58002036,3.5800203099216383,20.0,90.0,90.0,120.00000046272892,221.98908051020535,
0.4624000000000006,2dm-2250,2dm-4882,mvc-14413,bottom-up,SO3,O3 S1,AB3,O-S,2,mvc-14413_sub_round2highcri2-static,187,P-6m2,O|S,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.4624000000000006,-5.3058,-5.7682,False,False,,,-17.62977955,-4.4074448875,,-4.4074448875,-0.0,-0.0,0.038467305000000174,,False,3.415211,3.415210829731746,23.590867,90.0,90.0,120.00001133521951,238.29204470186667,
3.0114,2dm-2251,2dm-3455,mp-27922,bottom-up,PbBr2,Br2 Pb1,AB2,Br-Pb,2,mp-27922_sub_round2highcri2-relax,187,P-6m2,Br|Pb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,3.0114,-1.8666,-4.878,False,False,-9.53124287,-3.1770809566666665,-6.76498736,-2.2549957866666666,-3.1770809566666665,-2.2549957866666666,-0.0,-0.0,0.15582571999999972,0.07808980999999982,False,4.22823947,4.228240399272399,23.838,90.0,90.0,120.00000092355208,369.07930190405654,
0.0,2dm-2252,2dm-4491,mp-997569,bottom-up,AlBi,Al1 Bi1,AB,Al-Bi,2,mp-997569_sub_round2highcri2-static,127,P4/mbm,Al|Bi,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-24.88600949,-3.11075118625,-15.10205936,-1.88775742,-3.11075118625,-1.88775742,0.0225126,0.0225126,0.001901668749999974,0.7124228712500003,False,9.120238,9.120238,20.0,90.0,90.0,90.0,1663.5748235328801,
4.1481,2dm-2253,2dm-5213,mp-684670,bottom-up,NiF2,F2 Ni1,AB2,F-Ni,2,mp-684670_sub_round2highcri2-relax,11,P2_1/m,F|Ni,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,4.1481,-2.5221,-6.6702,False,False,-24.47601387,-4.079335645,-14.39392089,-2.398986815,-4.079335645,-2.398986815,4.0006139,4.0006139,0.21273643500000006,0.2025069566666673,True,3.95862616882042,3.5377113901556263,24.91505089240823,83.03667463031415,89.47861421400285,89.4108048365847,346.31943584038504,
0.0,2dm-2254,2dm-3946,mp-7925,bottom-up,HoP2,Ho1 P2,AB2,Ho-P,2,mp-7925_sub_round2highcri2-static,21,C222,Ho|P,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-14.58225456,-4.86075152,-12.88440191,-4.2948006366666664,-4.86075152,-4.2948006366666664,9.3e-06,9.3e-06,0.7610963033333338,1.346473123968253,False,3.080952,3.4477282739939064,24.927071,90.0,90.0,116.5391358579037,236.88216774087118,
0.0,2dm-2255,2dm-4593,mp-33154,bottom-up,AgBr2,Ag1 Br2,AB2,Ag-Br,2,mp-33154_sub_round2highcri2-static,115,P-4m2,Ag|Br,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-6.39249098,-2.1308303266666666,-3.50007499,-1.1666916633333333,-2.1308303266666666,-1.1666916633333333,6.3e-06,6.3e-06,0.10177893000000005,0.14679495333333348,False,3.639374,3.639374,23.530221,90.0,90.0,90.0,311.65879157697003,
5.4021,2dm-2256,2dm-4513,mp-684652,bottom-up,CaCl2,Ca1 Cl2,AB2,Ca-Cl,2,mp-684652_sub_round2highcri2-static,12,C2/m,Ca|Cl,12,C2/m,2/m,monoclinic,spglib,-C 2y,5.4021,-0.5329,-5.935,False,False,-38.18834564,-4.243149515555555,-31.94907037,-3.549896707777778,-4.243149515555555,-3.549896707777778,0.0,0.0,,0.051808867777777934,False,4.087725,8.565652064471507,24.65633496427693,97.48261818279954,90.0,103.80459696522453,830.8085558899879,
0.0,2dm-2257,2dm-3526,mp-28677,bottom-up,TeAs,As1 Te1,AB,As-Te,2,mp-28677_sub_round2highcri2-relax,51,Pmma,As|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-74.89534948,-3.7447674739999997,-66.86237049,-3.3431185245000004,-3.7447674739999997,-3.3431185245000004,-4.2e-06,-4.2e-06,0.03983982599999969,0.1680286501666668,False,6.01613915,15.23354358,23.134393,90.0,90.0,90.0,2120.2004433912675,
0.0035000000000002807,2dm-2258,2dm-4341,mp-554799,bottom-up,VBr4,Br4 V1,AB4,Br-V,2,mp-554799_sub_round2highcri2-relax,2,P-1,Br|V,2,P-1,-1,triclinic,spglib,-P 1,0.0035000000000002807,-3.9938,-3.9973,False,False,-38.8266934,-3.8826693400000005,-31.65191053,-3.165191053,-3.8826693400000005,-3.165191053,1.9995193,1.9995193,,0,False,7.246675492188539,6.314684430414519,22.580458806091713,95.35438858251663,84.97262859985622,92.15607506285103,1024.3741801965828,
0.0,2dm-2259,2dm-3946,mp-7925,bottom-up,HoAs2,As2 Ho1,AB2,As-Ho,2,mp-7925_sub_round2highcri2-static,21,C222,As|Ho,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-14.0554411,-4.685147033333333,-11.70546417,-3.9018213900000003,-4.685147033333333,-3.9018213900000003,4.2e-06,4.2e-06,0.4213093566666659,0.9625442983333334,False,3.140943,3.3805443339706405,24.927071,90.0,90.0,117.681851625064,234.3832255902758,
0.0,2dm-2260,2dm-5191,mp-684588,bottom-up,Sn3Bi4,Bi4 Sn3,A3B4,Bi-Sn,2,mp-684588_sub_round2highcri2-static,5,C2,Bi|Sn,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-26.01634103,-3.7166201471428573,-12.10913924,-1.7298770342857142,-3.7166201471428573,-1.7298770342857142,-0.0,-0.0,0.18164718857142859,0.22926157785714274,False,4.540889392595794,4.540889053038072,27.808047722009004,87.47184683361368,87.4718474177358,72.06450466363596,544.7160555686188,
2.4345,2dm-2261,2dm-4242,mp-676422,bottom-up,Nb2O5,Nb2 O5,A2B5,Nb-O,2,mp-676422_sub_round2highcri2-relax,6,Pm,Nb|O,6,Pm,m,monoclinic,spglib,P -2y,2.4345,-4.1575,-6.592,False,False,-60.99738966,-8.713912808571429,-54.75284178,-7.821834539999999,-8.713912808571429,-7.821834539999999,-0.0,-0.0,,0.25234381785714,False,3.15702203,6.028460378617226,23.890081335177566,92.02810239569993,90.0,90.0,454.3907896088543,
0.0,2dm-2262,2dm-3804,mp-990084,bottom-up,Li2Br,Br1 Li2,AB2,Br-Li,2,mp-990084_sub_round2highcri2-relax,164,P-3m1,Br|Li,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-7.34147001,-2.44715667,-5.77398536,-1.9246617866666667,-2.44715667,-1.9246617866666667,3.1e-06,3.1e-06,0.2592184266666664,0.41672118999999963,False,3.68132017,3.681319894749936,23.407847,90.0,90.0,119.99999527823215,274.72568864667267,
0.0,2dm-2263,2dm-5407,mp-32554,bottom-up,Nb2Br5,Br5 Nb2,A2B5,Br-Nb,2,mp-32554_sub_round2highcri2-relax,8,Cm,Br|Nb,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-32.53033246,-4.647190351428571,-26.97706018,-3.85386574,-4.647190351428571,-3.85386574,0.9421935,0.9421935,0.026134011428571302,0.3209577584438774,False,6.033780413907332,6.038674986005075,24.913779965795204,85.62408868443866,86.71567756783298,71.98826483015985,860.2128385035924,
0.0,2dm-6438,2dm-3223,mp-1067644,bottom-up,AsPt,As1 Pt1,AB,As-Pt,2,mp-1067644_sub_round2highcri2-static,187,P-6m2,As|Pt,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-9.94572686,-4.97286343,-7.75119755,-3.875598775,-4.97286343,-3.875598775,-2.9e-06,-2.9e-06,,0.7734433806249994,False,4.080066,4.082264338517289,20.0,90.0,90.0,119.98218784421444,288.54055389228006,
0.0,2dm-2265,2dm-4593,mp-33154,bottom-up,CuCl2,Cl2 Cu1,AB2,Cl-Cu,2,mp-33154_sub_round2highcri2-static,115,P-4m2,Cl|Cu,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-9.04082464,-3.0136082133333333,-4.97324171,-1.6577472366666666,-3.0136082133333333,-1.6577472366666666,0.6969875,0.6969875,,0.07358462666666687,False,3.468578,3.468578,23.530221,90.0,90.0,90.0,283.0928733976051,
0.0,2dm-2266,,mp-977242,bottom-up,Hg3P,Hg3 P1,AB3,Hg-P,2,mp-977242_sub_round2highcri2-static,191,P6/mmm,Hg|P,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-4.23864442,-1.059661105,1.44400793,0.3610019825,-1.059661105,0.3610019825,5.8e-06,5.8e-06,0.584762575,0.5194020904761905,False,5.774117,5.774117244437023,20.0,90.0,90.0,120.0000043285963,577.47313660488,
0.0,2dm-2267,2dm-3098,mp-1001825,bottom-up,KSr,K1 Sr1,AB,K-Sr,2,mp-1001825_sub_round2highcri2-static,11,P2_1/m,K|Sr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-4.16239283,-1.0405982075,1.86101136,0.46525284,-1.0405982075,0.46525284,-0.0009512,-0.0009512,0.2738794875,0.3553521824999999,False,4.0841532170966595,3.975685,26.08839574585001,90.0,100.06348508869694,90.0,417.08800611303656,
0.0,2dm-2268,,mvc-9642,bottom-up,AsO2,As1 O2,AB2,As-O,2,mvc-9642_sub_round2highcri2-static,156,P3m1,As|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,,,-62.33303685,-5.1944197375,,-5.1944197375,0.3475145,0.3475145,,,False,5.938629,5.9386282497395815,22.984904,90.0,90.0,119.99999860888434,702.0138276758285,
0.18799999999999972,2dm-2269,2dm-4491,mp-997569,bottom-up,InP,In1 P1,AB,In-P,2,mp-997569_sub_round2highcri2-static,127,P4/mbm,In|P,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.18799999999999972,-3.4902,-3.6782,False,False,-29.56365831,-3.69545728875,-19.39569267,-2.42446158375,-3.69545728875,-2.42446158375,0.0,0.0,0.003190388750000217,0.5951820962500003,False,8.410717,8.410717,20.0,90.0,90.0,90.0,1414.8032090817799,
0.0,2dm-2270,2dm-4910,mp-978259,bottom-up,Mg2P,Mg2 P1,AB2,Mg-P,2,mp-978259_sub_round2highcri2-static,115,P-4m2,Mg|P,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-4.24925467,-1.4164182233333333,,-1.4164182233333333,0.0623089,0.0623089,,,False,4.30766,4.323245,22.957399,90.0,90.0,90.0,427.53723841791503,
0.0,2dm-2271,2dm-3804,mp-990084,bottom-up,Na2F,F1 Na2,AB2,F-Na,2,mp-990084_sub_round2highcri2-relax,164,P-3m1,F|Na,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.19630305,-3.06543435,-4.77745994,-1.5924866466666667,-3.06543435,-1.5924866466666667,5e-07,5e-07,0.17107107333333316,0.25507493166666695,False,3.4020959000000013,3.4020957202274484,23.407847,90.0,90.0,119.99999662578355,234.6308947478734,
0.008500000000000174,2dm-2272,2dm-4011,mvc-6067,bottom-up,TaI5,I5 Ta1,AB5,I-Ta,2,mvc-6067_sub_round2highcri2-relax,51,Pmma,I|Ta,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.008500000000000174,-3.1647,-3.1732,True,False,,,-34.81146762,-2.9009556350000003,,-2.9009556350000003,0.000402,0.000402,,,False,3.73073601,20.37826907,23.595189,90.0,90.0,90.0,1793.8464760775491,
0.06800000000000006,2dm-2273,2dm-4660,mvc-14624,bottom-up,CrP,Cr1 P1,AB,Cr-P,2,mvc-14624_sub_round2highcri2-static,12,C2/m,Cr|P,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.06800000000000006,-2.3251,-2.3931,True,False,-29.60471001,-7.4011775025,-24.88486143,-6.2212153575,-7.4011775025,-6.2212153575,1e-07,1e-07,0.44726041000000016,0.6695250162499997,False,3.002679095662905,3.002551153846509,23.675575917390034,90.11653538227259,90.09056092199067,89.3627672821464,213.43793074467007,
0.0,2dm-2274,2dm-4700,mp-978525,bottom-up,Pb3W,Pb3 W1,AB3,Pb-W,2,mp-978525_sub_round2highcri2-static,191,P6/mmm,Pb|W,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-17.76975159,-4.4424378975,-9.15870629,-2.2896765725,-4.4424378975,-2.2896765725,2.5454212,2.5454212,,1.5837638125000009,False,6.11522,6.115219246791156,20.0,90.0,90.0,120.00000407441622,647.7161526140001,
0.001300000000000523,2dm-2275,2dm-5369,mvc-6083,bottom-up,PCl5,Cl5 P1,AB5,Cl-P,2,mvc-6083_sub_round2highcri2-static,51,Pmma,Cl|P,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.001300000000000523,-4.3961,-4.3974,True,False,,,-27.57177545,-2.2976479541666666,,-2.2976479541666666,-3e-07,-3e-07,0.0970929641666669,,False,3.418769,12.266126,23.858436,90.0,90.0,90.0,1000.5047380485482,
0.0,2dm-2276,2dm-3004,mp-13152,bottom-up,ZrTe,Te1 Zr1,AB,Te-Zr,2,mp-13152_sub_round2highcri2-static,129,P4/nmm,Te|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-25.24430545,-6.3110763625,-20.65323869,-5.1633096725,-6.3110763625,-5.1633096725,-0.0008729,-0.0008729,0.11372074750000039,0.4337153675000005,False,4.56135,4.56135,22.865869,90.0,90.0,90.0,475.74529989057424,
0.0,2dm-2277,2dm-4910,mp-978259,bottom-up,Ca2As,As1 Ca2,AB2,As-Ca,2,mp-978259_sub_round2highcri2-relax,115,P-4m2,As|Ca,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-5.66907317,-1.8896910566666667,,-1.8896910566666667,0.5394147,0.5394147,0.7018880999999999,,False,4.63859914,4.69809485,22.957399,90.0,90.0,90.0,500.30092516300107,
0.0,2dm-2278,2dm-4516,mp-863847,bottom-up,RuO3,O3 Ru1,AB3,O-Ru,2,mp-863847_sub_round2highcri2-static,12,C2/m,O|Ru,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-53.02782021,-6.62847752625,-45.22663757,-5.65332969625,-6.62847752625,-5.65332969625,0.7274217,0.7274217,0.04229292374999982,0.16758491796874964,False,3.050931776495338,7.417442815051964,23.218515286124266,75.38214747172677,81.84664846877753,78.05789311121457,495.1926275102805,
0.0,2dm-2279,2dm-3456,mp-22562,bottom-up,ScSe,Sc1 Se1,AB,Sc-Se,2,mp-22562_sub_round2highcri2-static,129,P4/nmm,Sc|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-25.74661699,-6.4366542475,-21.08106563,-5.2702664075,-6.4366542475,-5.2702664075,1.01e-05,1.01e-05,0.008153515000000056,0.06541134250000002,False,3.7062500075776055,3.7062500177765934,23.289565,90.0,90.0,90.00194786325011,319.9121989835073,
1.3610000000000002,2dm-2280,2dm-4574,mp-628781,bottom-up,PbS,Pb1 S1,AB,Pb-S,2,mp-628781_sub_round2highcri2-relax,57,Pbcm,Pb|S,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,1.3610000000000002,-2.2123,-3.5733,False,False,-33.8307395,-4.2288424375,-24.84069115,-3.10508639375,-4.2288424375,-3.10508639375,-0.0,-0.0,0.11844970749999995,0.2287273875000002,False,4.0331303,12.31965677,22.971359,90.0,90.0,90.0,1141.3728840130486,
0.0,2dm-2281,2dm-4098,mp-32580,bottom-up,B2S3,B2 S3,A2B3,B-S,2,mp-32580_sub_round2highcri2-static,8,Cm,B|S,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-54.35856202,-5.435856202,-54.14740537,-5.414740537,-5.435856202,-5.414740537,2.3e-06,2.3e-06,,0.14129454725000112,False,2.9937166264404516,6.701854605164305,29.418889684490864,82.73054806165962,86.56296839349332,77.05071573244943,570.305349295444,
0.0,2dm-2282,2dm-4350,mp-615366,bottom-up,OsSe2,Os1 Se2,AB2,Os-Se,2,mp-615366_sub_round2highcri2-relax,13,P2/c,Os|Se,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-70.44871128,-5.87072594,-59.36717964,-4.94726497,-5.87072594,-4.94726497,2.5e-06,2.5e-06,0.08318205416666657,0.37658058333333333,False,5.655583650833666,6.600313739358279,22.968003346351274,86.48363646867101,90.0165769075284,90.02187711865085,855.749785010529,
0.0,2dm-2283,2dm-4491,mp-997569,bottom-up,GaBi,Bi1 Ga1,AB,Bi-Ga,2,mp-997569_sub_round2highcri2-static,127,P4/mbm,Bi|Ga,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-22.98146741,-2.87268342625,-5.01348401,-0.62668550125,-2.87268342625,-0.62668550125,0.0519834,0.0519834,0.009062208749999967,0.5950557612500003,False,9.352834,9.352834,20.0,90.0,90.0,90.0,1749.51007663112,
0.027899999999999814,2dm-2284,2dm-4068,mvc-13455,bottom-up,MoP2,Mo1 P2,AB2,Mo-P,2,mvc-13455_sub_round2highcri2-relax,2,P-1,Mo|P,2,P-1,-1,triclinic,spglib,-P 1,0.027899999999999814,-3.0686,-3.0965,False,False,-42.11882801,-7.019804668333333,-37.92622517,-6.321037528333334,-7.019804668333333,-6.321037528333334,-0.0,-0.0,0.22264142999999947,0.7211571350000003,False,4.305026330251254,6.091033322150711,22.598293710559133,75.80471586704448,77.71905616527792,81.25766457729293,558.2078455947333,
0.7776000000000001,2dm-2285,2dm-4341,mp-554799,bottom-up,TaBr4,Br4 Ta1,AB4,Br-Ta,2,mp-554799_sub_round2highcri2-relax,1,P1,Br|Ta,1,P1,1,triclinic,spglib,P 1,0.7776000000000001,-2.7639,-3.5415,True,False,-44.41581666,-4.441581665999999,-38.5815781,-3.8581578100000002,-4.441581665999999,-3.8581578100000002,0.0,0.0,,0.1719503947666663,False,7.331078313801661,7.304921173611894,22.61278882789149,82.6398627889423,96.55612558265437,124.26222394117144,991.2857210112534,
1.7986000000000004,2dm-2286,2dm-5398,mvc-14580,bottom-up,AsO2,As1 O2,AB2,As-O,2,mvc-14580_sub_round2highcri2-static,2,P-1,As|O,2,P-1,-1,triclinic,spglib,-P 1,1.7986000000000004,-3.5019,-5.3005,False,False,,,-64.16191111,-5.3468259258333335,,-5.3468259258333335,-0.0,-0.0,0.05366587999999961,,False,2.9558861787404807,10.429278247121417,23.603663015777062,88.38862930351864,86.4840785190893,89.96787485901855,725.9907649197884,
8.2478,2dm-2287,2dm-5328,mp-571387,bottom-up,BeF2,Be1 F2,AB2,Be-F,2,mp-571387_sub_round2highcri2-static,51,Pmma,Be|F,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,8.2478,-0.3337,-8.5815,True,False,-31.50268499,-5.250447498333333,-27.09079425,-4.515132374999999,-5.250447498333333,-4.515132374999999,-0.0,-0.0,0.040130646666667324,0.5143798636111114,False,2.688201,4.481959,23.548695,90.0,90.0,90.0,283.72425380792555,
2.5322,2dm-2288,2dm-4672,mp-570782,bottom-up,BeI2,Be1 I2,AB2,Be-I,2,mp-570782_sub_round2highcri2-static,2,P-1,Be|I,2,P-1,-1,triclinic,spglib,-P 1,2.5322,-1.9335,-4.4657,True,False,-16.13573096,-2.689288493333333,-12.99035985,-2.165059975,-2.689288493333333,-2.165059975,0.0,0.0,0.061295738333333016,0,False,7.0397630278976715,7.050622830570644,23.509637570136935,83.02738987209054,90.01233497642922,67.92270830982781,1072.0036747635359,
3.949,2dm-2289,2dm-5245,mvc-13985,bottom-up,SiBr4,Br4 Si1,AB4,Br-Si,2,mvc-13985_sub_round2highcri2-static,1,P1,Br|Si,1,P1,1,triclinic,spglib,P 1,3.949,-1.5456,-5.4946,True,False,-31.98848864,-3.198848864,-28.30566338,-2.8305663379999997,-3.198848864,-2.8305663379999997,0.0,0.0,0.10668814200000032,0.027400325999999975,False,8.180017574721708,7.984039889550465,22.63912437390097,68.86544750593309,88.48711674478096,89.96632610555092,1378.5549505629845,
0.17689999999999984,2dm-2290,2dm-4574,mp-628781,bottom-up,CSe,C1 Se1,AB,C-Se,2,mp-628781_sub_round2highcri2-relax,57,Pbcm,C|Se,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.17689999999999984,-2.1916,-2.3685,False,False,-37.37085486,-4.6713568575,-35.86943211,-4.48367901375,-4.6713568575,-4.48367901375,-0.0,-0.0,0.06126801937500037,1.6855038394531245,False,3.31406415,10.36205042,22.971359,90.0,90.0,90.0,788.8479495452615,
2.0427999999999997,2dm-2291,2dm-5172,mp-34260,bottom-up,HfCl4,Cl4 Hf1,AB4,Cl-Hf,2,mp-34260_sub_round2highcri2-relax,123,P4/mmm,Cl|Hf,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,2.0427999999999997,-4.444,-6.4868,False,False,-25.73448889,-5.1468977780000005,-22.70168521,-4.540337042,-5.1468977780000005,-4.540337042,-0.0,-0.0,,0.1544258059999999,False,5.0141378,5.0141378,23.891423,90.0,90.0,90.0,600.668071956139,
0.0,2dm-2292,2dm-4970,mp-685151,bottom-up,HfO,Hf1 O1,AB,Hf-O,2,mp-685151_sub_round2highcri2-relax,129,P4/nmm,Hf|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-118.63124725,-9.885937270833333,-107.45282571,-8.9544021425,-9.885937270833333,-8.9544021425,4e-06,4e-06,,0.23721053604166542,False,3.0191497303454455,3.0191868932136505,33.65844803226313,90.00041348287104,90.00001490569763,90.0017335795618,306.809452813249,
0.0,2dm-2293,2dm-4910,mp-978259,bottom-up,Sr2As,As1 Sr2,AB2,As-Sr,2,mp-978259_sub_round2highcri2-relax,115,P-4m2,As|Sr,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-5.69038779,-1.89679593,,-1.89679593,0.2148883,0.2148883,,,False,4.94554137,4.90275849,22.957399,90.0,90.0,90.0,556.6433458953019,
0.7492999999999999,2dm-2294,2dm-5172,mp-34260,bottom-up,TiCl4,Cl4 Ti1,AB4,Cl-Ti,2,mp-34260_sub_round2highcri2-static,123,P4/mmm,Cl|Ti,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.7492999999999999,-5.3639,-6.1132,False,False,-22.08134839,-4.416269678,-18.7698288,-3.75396576,-4.416269678,-3.75396576,-0.0,-0.0,6.189799999978263e-05,0.23032812600000074,False,4.826124,4.826124,23.891423,90.0,90.0,90.0,556.4664304719372,
0.0,2dm-2295,2dm-3826,mvc-11038,bottom-up,PO2,O2 P1,AB2,O-P,2,mvc-11038_sub_round2highcri2-relax,191,P6/mmm,O|P,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,,,-16.21830278,-5.406100926666666,,-5.406100926666666,-2.12e-05,-2.12e-05,0.046734503333333954,,False,3.3614669400000006,3.361467293741573,23.731552,90.0,90.0,120.00000410340694,232.2279504620424,
0.0,2dm-2296,2dm-5191,mp-684588,bottom-up,Si3Sb4,Sb4 Si3,A3B4,Sb-Si,2,mp-684588_sub_round2highcri2-static,5,C2,Sb|Si,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-29.0027709,-4.143252985714286,-26.19718001,-3.742454287142857,-4.143252985714286,-3.742454287142857,2.1e-06,2.1e-06,0.2933543928571427,0.5406248099999997,False,4.380725559914248,4.380725284279876,27.84110330267912,87.26392873811174,87.2639283454041,76.0516171748209,517.584334337651,
0.33810000000000007,2dm-2297,2dm-3899,mp-570286,bottom-up,TeN,N1 Te1,AB,N-Te,2,mp-570286_sub_round2highcri2-static,8,Cm,N|Te,8,Cm,m,monoclinic,spglib,C -2y,0.33810000000000007,-0.8405,-1.1786,False,False,-18.52434455,-4.6310861375,-17.38176785,-4.3454419625,-4.6310861375,-4.3454419625,0.0,0.0,,0.9163575213100001,False,3.4061186233632554,3.4061190693954018,23.264973259428196,89.4111031423754,89.41110199467765,86.18676537533388,269.28774837656397,
4.9925999999999995,2dm-2298,2dm-5172,mp-34260,bottom-up,HfF4,F4 Hf1,AB4,F-Hf,2,mp-34260_sub_round2highcri2-static,123,P4/mmm,F|Hf,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,4.9925999999999995,-4.0982,-9.0908,False,False,-35.78802012,-7.157604023999999,-30.53659831,-6.107319662,-7.157604023999999,-6.107319662,0.0,0.0,0.00015028199999989056,0.11994528533333426,False,4.137811,4.137811,23.891423,90.0,90.0,90.0,409.05651800127214,
0.0,2dm-2299,2dm-4374,mp-850099,bottom-up,CuTe2,Cu1 Te2,AB2,Cu-Te,2,mp-850099_sub_round2highcri2-relax,115,P-4m2,Cu|Te,115,P-4m2,mm2,tetragonal,spglib,P -4 -2,0.0,,,False,True,-20.58858949,-3.4314315816666667,-12.04603607,-2.0076726783333334,-3.4314315816666667,-2.0076726783333334,6.8e-06,6.8e-06,0.02698661833333338,0.07170652000000022,False,3.25946596,6.335924137543473,22.829515074592717,90.09245353649146,90.0,90.0,471.4683458997672,
0.0,2dm-2300,2dm-5442,mp-556485,bottom-up,HgS,Hg1 S1,AB,Hg-S,2,mp-556485_sub_round2highcri2-relax,156,P3m1,Hg|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-53.10193113,-2.2125804637499997,-31.93293527,-1.3305389695833334,-2.2125804637499997,-1.3305389695833334,1.3428266,1.3428266,,0.1356418012499998,False,4.1942558,4.19425604929968,56.550342,90.0,90.0,120.0000078867744,861.5404768805304,
0.0,2dm-2301,2dm-4039,mvc-13391,bottom-up,ZrO2,O2 Zr1,AB2,O-Zr,2,mvc-13391_sub_round2highcri2-static,191,P6/mmm,O|Zr,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,,,-16.2179938,-5.405997933333333,,-5.405997933333333,1.343129,1.343129,0.08119693000000083,,False,3.640403,3.640402336028533,23.425704,90.0,90.0,119.99999694656437,268.85749283130406,
2.7295,2dm-2302,2dm-3455,mp-27922,bottom-up,SnCl2,Cl2 Sn1,AB2,Cl-Sn,2,mp-27922_sub_round2highcri2-relax,187,P-6m2,Cl|Sn,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,2.7295,-2.1859,-4.9154,False,False,-10.29608423,-3.4320280766666666,-7.42523074,-2.4750769133333335,-3.4320280766666666,-2.4750769133333335,0.0,0.0,0.16947612777777765,0.12957749249999972,False,4.02544575,4.025446535841648,23.838,90.0,90.0,120.00000089997572,334.52492672364554,
0.0,2dm-2303,2dm-3004,mp-13152,bottom-up,TiTe,Te1 Ti1,AB,Te-Ti,2,mp-13152_sub_round2highcri2-relax,129,P4/nmm,Te|Ti,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-23.76648745,-5.9416218625,-18.77472091,-4.6936802275,-5.9416218625,-4.6936802275,0.2787476,0.2787476,0.09797796750000032,0.2789224250000002,False,4.25575827,4.25575827,22.865869,90.0,90.0,90.0,414.1346936951526,
0.0,2dm-2304,2dm-4489,mp-977343,bottom-up,NiH3,H3 Ni1,AB3,H-Ni,2,mp-977343_sub_round2highcri2-relax,191,P6/mmm,H|Ni,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-13.0018249,-3.250456225,-9.86087822,-2.465219555,-3.250456225,-2.465219555,2.2e-06,2.2e-06,0.5100248650000001,0.6799582506899999,False,3.31926495,3.319264910418713,20.0,90.0,90.0,120.00000049412621,190.82903758794828,
0.1261000000000001,2dm-2305,2dm-5245,mvc-13985,bottom-up,CBr4,Br4 C1,AB4,Br-C,2,mvc-13985_sub_round2highcri2-relax,1,P1,Br|C,1,P1,1,triclinic,spglib,P 1,0.1261000000000001,-3.0253,-3.1514,False,False,-26.88213534,-2.688213534,-23.91805345,-2.391805345,-2.688213534,-2.391805345,2.0016601,2.0016601,0.3157953830000002,0.45984268650000004,False,6.179824937826481,7.412128868983558,22.779365054092263,72.22377777712504,91.33762555487526,87.20882611826015,991.6268191214077,
0.7115,2dm-2306,2dm-5268,mp-685136,bottom-up,PCl3,Cl3 P1,AB3,Cl-P,2,mp-685136_sub_round2highcri2-relax,187,P-6m2,Cl|P,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.7115,-4.2459,-4.9574,True,False,-11.4547265,-2.863681625,-10.35955959,-2.5898898975,-2.863681625,-2.5898898975,0.0,0.0,0.05102844500000003,0.5724716350000003,False,4.44355296,4.443552313580002,24.623946,90.0,90.0,120.00000481223138,421.06478238223616,
1.0746000000000002,2dm-2307,2dm-5274,mp-572822,bottom-up,ZrO2,O2 Zr1,AB2,O-Zr,2,mp-572822_sub_round2highcri2-relax,11,P2_1/m,O|Zr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.0746000000000002,-5.0138,-6.0884,False,False,-104.18709532,-8.682257943333333,-93.01869143,-7.751557619166667,-8.682257943333333,-7.751557619166667,-0.0,-0.0,,0.8222944683333342,False,4.17604813,6.8433641507663845,28.95354900622561,93.02843888193034,90.0,90.0,826.2852620686049,
0.3182999999999998,2dm-2308,2dm-3782,mp-568128,bottom-up,GaS,Ga1 S1,AB,Ga-S,2,mp-568128_sub_round2highcri2-relax,156,P3m1,Ga|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.3182999999999998,-3.5752,-3.8935,False,False,,,-4.71588759,-2.357943795,,-2.357943795,1.0006632,1.0006632,,,False,3.69025682,3.6902568350612395,21.250951,90.0,90.0,119.99999986498995,250.62372872253934,
0.0,2dm-2309,2dm-4921,mp-850032,bottom-up,Os3Se4,Os3 Se4,A3B4,Os-Se,2,mp-850032_sub_round2highcri2-relax,11,P2_1/m,Os|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-91.51515899,-6.536797070714286,-76.80279995,-5.485914282142857,-6.536797070714286,-5.485914282142857,2e-07,2e-07,,0.42086319714285736,False,3.82099059,6.020543029490138,28.10594748668199,91.60767529365857,90.0,90.0,646.3070249741596,
5.6961,2dm-2310,2dm-4672,mp-570782,bottom-up,BeCl2,Be1 Cl2,AB2,Be-Cl,2,mp-570782_sub_round2highcri2-relax,2,P-1,Be|Cl,2,P-1,-1,triclinic,spglib,-P 1,5.6961,-0.7725,-6.4686,True,False,-22.75427211,-3.7923786849999996,-20.03940091,-3.339900151666667,-3.7923786849999996,-3.339900151666667,0.0,0.0,0.04612855833333285,0.11353984500000003,False,5.949784221254168,5.95172125743603,23.514173550296565,82.94161106896046,90.24847737111864,67.36882128116383,761.5196097282162,
0.5267,2dm-2311,2dm-4068,mvc-13455,bottom-up,WN2,N2 W1,AB2,N-W,2,mvc-13455_sub_round2highcri2-static,12,C2/m,N|W,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.5267,-4.5586,-5.0853,False,False,-59.43121962,-9.90520327,-55.08505994,-9.180843323333333,-9.90520327,-9.180843323333333,4e-07,4e-07,0.19075719166666616,0.23739963999999958,False,3.6103522503737775,5.649272623618549,22.671554484643835,75.02936508608781,77.09760061659152,71.36611506244304,418.2608627263172,
0.0,2dm-2312,2dm-5407,mp-32554,bottom-up,Ta2Cl5,Cl5 Ta2,A2B5,Cl-Ta,2,mp-32554_sub_round2highcri2-static,8,Cm,Cl|Ta,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-38.26707442,-5.466724917142857,-33.24059918,-4.7486570257142855,-5.466724917142857,-4.7486570257142855,1.0044084,1.0044084,0.02857602285714389,0.5266664538095238,False,5.654198939851161,5.656790022694231,24.913035896810108,84.9945661890881,86.13744660205687,71.93955676607425,754.0008329670895,
0.0,2dm-2313,2dm-5172,mp-34260,bottom-up,TiI4,I4 Ti1,AB4,I-Ti,2,mp-34260_sub_round2highcri2-relax,123,P4/mmm,I|Ti,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-16.55952525,-3.31190505,-12.98297108,-2.596594216,-3.31190505,-2.596594216,0.0041941,0.0041941,0.00048143399999966974,0.21297556000000029,False,5.60895877,5.60895877,23.891423,90.0,90.0,90.0,751.6341657477484,
0.0,2dm-2314,2dm-3004,mp-13152,bottom-up,TiS,S1 Ti1,AB,S-Ti,2,mp-13152_sub_round2highcri2-static,129,P4/nmm,S|Ti,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-28.21732643,-7.0543316075,-24.10008498,-6.025021245,-7.0543316075,-6.025021245,-0.0001186,-0.0001186,0.10092059000000031,0.4284961374999998,False,4.082543,4.082543,22.865869,90.0,90.0,90.0,381.10903649543684,
0.8951000000000002,2dm-2315,2dm-4011,mvc-6067,bottom-up,VF5,F5 V1,AB5,F-V,2,mvc-6067_sub_round2highcri2-static,51,Pmma,F|V,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.8951000000000002,-6.7606,-7.6557,True,False,,,-43.78141362,-3.648451135,,-3.648451135,-0.0145613,-0.0145613,0.03793106750000019,,True,3.525618,8.11394,23.595189,90.0,90.0,90.0,674.9793821849383,
0.0,2dm-2316,2dm-3456,mp-22562,bottom-up,ScS,S1 Sc1,AB,S-Sc,2,mp-22562_sub_round2highcri2-static,129,P4/nmm,S|Sc,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-27.84705016,-6.96176254,-23.72695648,-5.93173912,-6.96176254,-5.93173912,1.6e-06,1.6e-06,0.006650020000000367,0.14011122500000006,False,3.5669280868210675,3.566928006123056,23.289565,90.0,90.0,89.9840011921604,296.31255774379747,
3.4638999999999998,2dm-2317,2dm-5328,mp-571387,bottom-up,CaCl2,Ca1 Cl2,AB2,Ca-Cl,2,mp-571387_sub_round2highcri2-static,51,Pmma,Ca|Cl,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,3.4638999999999998,-2.2691,-5.733,True,False,-24.69428137,-4.1157135616666665,-20.48177726,-3.4136295433333337,-4.1157135616666665,-3.4136295433333337,-0.0,-0.0,0.0750817666666661,0.1792448216666669,False,3.920088,7.093025,23.548695,90.0,90.0,90.0,654.7781095917569,
0.0,2dm-6439,2dm-3223,mp-1067644,bottom-up,AsPd,As1 Pd1,AB,As-Pd,2,mp-1067644_sub_round2highcri2-relax,187,P-6m2,As|Pd,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-8.83878997,-4.419394985,-6.26059644,-3.13029822,-4.419394985,-3.13029822,2.6e-06,2.6e-06,,0.846342519166666,False,4.08775109,4.0905350008631824,20.0,90.0,90.0,119.97748927225425,289.6834279892191,
0.0,2dm-2319,2dm-3946,mp-7925,bottom-up,HoBi2,Bi2 Ho1,AB2,Bi-Ho,2,mp-7925_sub_round2highcri2-static,21,C222,Bi|Ho,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-12.950331,-4.316777,-7.35159092,-2.4505303066666664,-4.316777,-2.4505303066666664,1.6e-06,1.6e-06,0.10092183333333349,0.35992283166666716,False,3.42403,3.548079654569356,24.927071,90.0,90.0,118.85003590714976,265.2464478521242,
1.6839,2dm-2320,2dm-4316,mp-635425,bottom-up,AlBr3,Al1 Br3,AB3,Al-Br,2,mp-635425_sub_round2highcri2-static,10,P2/m,Al|Br,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.6839,-2.3732,-4.0571,True,False,-25.0258766,-3.128234575,-22.22593544,-2.77824193,-3.128234575,-2.77824193,-0.0,-0.0,0.19100474125,0.15237299187500009,False,5.082216073472673,7.218643010666549,22.93559806876509,75.40029043886311,90.10409810669653,89.99839258232907,814.2605946374746,
0.0,2dm-2321,2dm-4937,mp-557058,bottom-up,ZnSe,Se1 Zn1,AB,Se-Zn,2,mp-557058_sub_round2highcri2-relax,156,P3m1,Se|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-69.7132364,-2.9047181833333333,-38.42560505,-1.6010668770833334,-2.9047181833333333,-1.6010668770833334,1.357549,1.357549,0.02144746458333313,0.18786485166666678,False,4.01438159,4.014381433845819,56.585656,90.0,90.0,120.00000120435527,789.7220590165482,
0.0,2dm-2322,2dm-3899,mp-570286,bottom-up,TeP,P1 Te1,AB,P-Te,2,mp-570286_sub_round2highcri2-static,129,P4/nmm,P|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-15.60489691,-3.9012242275,-14.645302,-3.6613255,-3.9012242275,-3.6613255,-4.2e-06,-4.2e-06,-0.011311699999999814,0.3725740534523805,False,4.089903874231521,4.089903248876432,23.274014164891238,89.99934983472903,89.99935032064228,89.61951242623014,389.30309219495825,
0.0,2dm-2323,2dm-3804,mp-990084,bottom-up,Li2Cl,Cl1 Li2,AB2,Cl-Li,2,mp-990084_sub_round2highcri2-relax,164,P-3m1,Cl|Li,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-8.1270244,-2.709008133333333,-6.58151647,-2.1938388233333335,-2.709008133333333,-2.1938388233333335,0.0015036,0.0015036,0.2704977066666667,0.3857775933333336,False,3.480565900000001,3.480565684932175,23.407847,90.0,90.0,119.99999597321018,245.5793324834843,
0.0,2dm-2324,2dm-3004,mp-13152,bottom-up,ZrSe,Se1 Zr1,AB,Se-Zr,2,mp-13152_sub_round2highcri2-static,129,P4/nmm,Se|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-27.30139112,-6.82534778,-23.04893858,-5.762234645,-6.82534778,-5.762234645,0.0001765,0.0001765,0.12936595249999971,0.3257680565277772,False,4.483842,4.483842,22.865869,90.0,90.0,90.0,459.71461669140325,
0.0,2dm-2325,2dm-4921,mp-850032,bottom-up,Ru3S4,Ru3 S4,A3B4,Ru-S,2,mp-850032_sub_round2highcri2-static,11,P2_1/m,Ru|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-92.27162131,-6.590830093571428,-79.0207868,-5.644341914285714,-6.590830093571428,-5.644341914285714,-2e-07,-2e-07,0.03843033214285718,0.21481974428571338,False,3.549043,5.808537077669385,28.105862292937005,90.86795922275137,90.0,90.0,579.3287845888055,
1.9953000000000003,2dm-2326,2dm-3879,mp-673168,bottom-up,GeO2,Ge1 O2,AB2,Ge-O,2,mp-673168_sub_round2highcri2-static,5,C2,Ge|O,5,C2,2,monoclinic,spglib,C 2y,1.9953000000000003,-4.0004,-5.9957,False,False,-53.73639377,-5.970710418888888,-43.03517671,-4.781686301111112,-5.970710418888888,-4.781686301111112,-0.0,-0.0,0.5424489977777771,0.4863287244444461,False,5.015608706966484,5.015608812745767,24.588884835535875,79.14783755919782,79.14783823346023,62.60325569513843,535.6903032653129,
0.0,2dm-2327,2dm-4593,mp-33154,bottom-up,CuI2,Cu1 I2,AB2,Cu-I,2,mp-33154_sub_round2highcri2-relax,115,P-4m2,Cu|I,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-7.46938341,-2.48979447,-3.34904742,-1.11634914,-2.48979447,-1.11634914,6e-06,6e-06,0.09801171666666653,0,False,3.88459929,3.88459929,23.530221,90.0,90.0,90.0,355.07366189489926,
4.4614,2dm-2328,2dm-4316,mp-635425,bottom-up,BCl3,B1 Cl3,AB3,B-Cl,2,mp-635425_sub_round2highcri2-static,1,P1,B|Cl,1,P1,1,triclinic,spglib,P 1,4.4614,-1.3274,-5.7888,False,False,-31.96836092,-3.996045115,-29.77165616,-3.72145702,-3.996045115,-3.72145702,-0.0,-0.0,0.050429848749999895,0.0306189300000006,False,4.289494413976313,7.53129862523403,23.087137490733948,74.56858548794595,97.53374826387085,88.85807529443645,711.5732047272761,
0.0,2dm-2329,2dm-3422,mp-1861,bottom-up,Ag2S,Ag2 S1,AB2,Ag-S,2,mp-1861_sub_round2highcri2-static,191,P6/mmm,Ag|S,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-18.1507813,-3.0251302166666663,-9.19697774,-1.5328296233333332,-3.0251302166666663,-1.5328296233333332,1.97e-05,1.97e-05,0.0500886816666668,0.29357193666666737,False,4.61721,4.617209866105936,24.537695,90.0,90.0,120.0000009592763,453.026528166282,
0.0,2dm-2330,2dm-4921,mp-850032,bottom-up,Ru3Se4,Ru3 Se4,A3B4,Ru-Se,2,mp-850032_sub_round2highcri2-relax,11,P2_1/m,Ru|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-85.76793409,-6.126281006428571,-70.56198309,-5.040141649285714,-6.126281006428571,-5.040141649285714,-2e-06,-2e-06,,0.20601686785714257,False,3.67933778,5.9975229137670185,28.104980988842193,91.34649998283636,90.0,90.0,620.0189056828332,
0.0,2dm-2331,2dm-4510,mvc-11234,bottom-up,FeSe2,Fe1 Se2,AB2,Fe-Se,2,mvc-11234_sub_round2highcri2-relax,164,P-3m1,Fe|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.1570963,-5.385698766666667,-12.75725445,-4.25241815,-5.385698766666667,-4.25241815,1.6775507,1.6775507,0.06168548333333401,0.10834350833333417,False,3.36027039,3.3602701488657156,22.670328,90.0,90.0,120.00000247225817,221.6852732370094,
0.6220999999999997,2dm-2332,2dm-4574,mp-628781,bottom-up,TePb,Pb1 Te1,AB,Pb-Te,2,mp-628781_sub_round2highcri2-static,57,Pbcm,Pb|Te,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.6220999999999997,-2.0834,-2.7055,False,False,-29.01530932,-3.626913665,-18.32361194,-2.2904514925,-3.626913665,-2.2904514925,-0.0,-0.0,0.13316647187500008,0.20678296499999993,False,4.429988,12.327392,22.971359,90.0,90.0,90.0,1254.4704778208088,
3.5364000000000004,2dm-6440,2dm-5126,mvc-11686,bottom-up,GeO2,Ge1 O2,AB2,Ge-O,2,mvc-11686_sub_round2highcri2-relax,164,P-3m1,Ge|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.5364000000000004,-3.3068,-6.8432,False,False,-76.1932692,-6.349439100000001,-62.29446541,-5.191205450833333,-6.349439100000001,-5.191205450833333,0.0,0.0,,0.10760004333333395,False,5.82075679,5.820757039174984,22.029164,90.0,90.0,119.99999852709205,646.3795081072923,
0.0,2dm-2334,2dm-5191,mp-684588,bottom-up,Sb4Pb3,Pb3 Sb4,A3B4,Pb-Sb,2,mp-684588_sub_round2highcri2-relax,5,C2,Pb|Sb,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-26.17943963,-3.7399199471428575,-17.46568582,-2.4950979742857142,-3.7399199471428575,-2.4950979742857142,-5e-07,-5e-07,,0.21096945571428538,False,5.076254123581096,5.0762540749494605,27.840217852895943,88.71906635981553,88.71906639732926,65.89406201932488,654.6014192895453,
0.0,2dm-2335,2dm-3098,mp-1001825,bottom-up,NaBe,Be1 Na1,AB,Be-Na,2,mp-1001825_sub_round2highcri2-relax,11,P2_1/m,Be|Na,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-5.22866284,-1.30716571,-0.23436892,-0.05859223,-1.30716571,-0.05859223,2e-06,2e-06,0.78497978,1.2204352749999998,False,2.447546544315243,2.83104874,26.11440164478429,90.0,99.79083254996847,90.0,178.31440185068362,
0.0134000000000003,2dm-2336,2dm-5213,mp-684670,bottom-up,PtI2,I2 Pt1,AB2,I-Pt,2,mp-684670_sub_round2highcri2-relax,2,P-1,I|Pt,2,P-1,-1,triclinic,spglib,-P 1,0.0134000000000003,-2.2076,-2.221,False,False,-17.76189224,-2.9603153733333336,-13.13761635,-2.189602725,-2.9603153733333336,-2.189602725,0.0,0.0,0.07693244500000018,0.23732835916666684,False,4.966777644252041,4.6312928975232515,24.906889832872764,86.49117779769036,88.80783718543128,84.94593861674203,569.5574667346488,
0.0,2dm-2337,2dm-4906,mp-995181,bottom-up,GePb,Ge1 Pb1,AB,Ge-Pb,2,mp-995181_sub_round2highcri2-relax,156,P3m1,Ge|Pb,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,False,-7.07264756,-3.53632378,-2.35583822,-1.17791911,-3.53632378,-1.17791911,-0.0,-0.0,0.015074465000000092,0.6325794425,False,4.52148683,4.521485940991006,20.769747,90.0,90.0,119.99999842241031,367.7259680440357,
0.0,2dm-2338,2dm-5407,mp-32554,bottom-up,Ta2Br5,Br5 Ta2,A2B5,Br-Ta,2,mp-32554_sub_round2highcri2-static,8,Cm,Br|Ta,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-34.83308505,-4.976155007142857,-29.73402818,-4.247718311428572,-4.976155007142857,-4.247718311428572,1.0042431,1.0042431,0.027247631428570784,0.4892463139880947,False,5.961078679667632,5.968194842958965,24.91325444724637,85.2722816664428,86.3040924549433,72.158200747713,840.1194609913974,
0.0,2dm-2339,2dm-4903,mp-581693,bottom-up,SbSe,Sb1 Se1,AB,Sb-Se,2,mp-581693_sub_round2highcri2-relax,7,Pc,Sb|Se,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-91.52427171,-3.8135113212499996,-81.36770559,-3.39032106625,-3.8135113212499996,-3.39032106625,2.4e-06,2.4e-06,0.016059560833333375,0.2111236362500004,False,5.977228664339314,18.581428543976163,23.120845,90.0,90.0,100.35415314501235,2526.109850870028,
0.0,2dm-2340,2dm-3552,mp-21042,bottom-up,Te4Pd3,Pd3 Te4,A3B4,Pd-Te,2,mp-21042_sub_round2highcri2-static,10,P2/m,Pd|Te,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-28.78723566,-4.112462237142857,-20.6540057,-2.9505722428571426,-4.112462237142857,-2.9505722428571426,1e-07,1e-07,,0.2560494657142858,False,3.241667,7.2976336907279755,25.039237455381762,92.97256411806407,90.0,90.0,591.5436730824455,
0.0,2dm-2341,2dm-4510,mvc-11234,bottom-up,Te2Ru,Ru1 Te2,AB2,Ru-Te,2,mvc-11234_sub_round2highcri2-static,164,P-3m1,Ru|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.59067983,-5.196893276666667,-12.39758554,-4.132528513333333,-5.196893276666667,-4.132528513333333,0.0218388,0.0218388,,0.32413478833333276,False,3.775595,3.7755950903036464,22.670328,90.0,90.0,120.00000797027056,279.8718479771594,
0.37760000000000016,2dm-2342,2dm-5268,mp-685136,bottom-up,AsI3,As1 I3,AB3,As-I,2,mp-685136_sub_round2highcri2-relax,187,P-6m2,As|I,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.37760000000000016,-3.7283,-4.1059,True,False,-8.54880164,-2.13720041,-7.092676,-1.773169,-2.13720041,-1.773169,-0.0,-0.0,-0.02173573750000002,0.36599022999999997,False,5.12555867,5.125557783258577,24.623946,90.0,90.0,120.00000578746152,560.2354670852361,
4.8149999999999995,2dm-2343,2dm-4378,mvc-12466,bottom-up,HfO2,Hf1 O2,AB2,Hf-O,2,mvc-12466_sub_round2highcri2-static,164,P-3m1,Hf|O,164,P-3m1,2/m,trigonal,spglib,"-P 3 2""",4.8149999999999995,-1.3207,-6.1357,False,False,-119.42013533,-9.951677944166667,-109.38882577,-9.115735480833333,-9.951677944166667,-9.115735480833333,0.0,0.0,,0.22776400000000052,False,5.609339543312118,6.477426,21.97362029066046,90.0,90.08585650786051,90.0,798.3904207287416,
0.0,2dm-2344,2dm-5191,mp-684588,bottom-up,Sn3As4,As4 Sn3,A3B4,As-Sn,2,mp-684588_sub_round2highcri2-static,5,C2,As|Sn,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-29.56224482,-4.223177831428571,-21.80011264,-3.1143018057142853,-4.223177831428571,-3.1143018057142853,5e-07,5e-07,,0.2177324644642864,False,4.492106843962641,4.492106627217568,27.858577218403152,88.85743193131024,88.8574316839421,71.58812674905785,533.221083609156,
0.0,2dm-2345,2dm-5369,mvc-6083,bottom-up,NCl5,Cl5 N1,AB5,Cl-N,2,mvc-6083_sub_round2highcri2-relax,51,Pmma,Cl|N,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,,,-20.63771141,-1.7198092841666668,,-1.7198092841666668,0.5406858,0.5406858,0.029117868333333297,,False,3.03409119,12.96821193,23.858436,90.0,90.0,90.0,938.7516200478658,
0.0,2dm-2346,2dm-4883,mp-29663,bottom-up,Si3Rh,Rh1 Si3,AB3,Rh-Si,2,mp-29663_sub_round2highcri2-relax,187,P-6m2,Rh|Si,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-19.84671878,-4.961679695,-17.12296633,-4.2807415825,-4.961679695,-4.2807415825,-7e-07,-7e-07,0.8182725799999995,1.3599212931249998,False,3.8765459800000004,3.8765462030432647,24.981638,90.0,90.0,120.00000386587266,325.11831069850814,
0.0,2dm-2347,2dm-3422,mp-1861,bottom-up,Ag2Te,Ag2 Te1,AB2,Ag-Te,2,mp-1861_sub_round2highcri2-static,191,P6/mmm,Ag|Te,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,False,-17.21316817,-2.8688613616666667,-7.34335114,-1.2238918566666668,-2.8688613616666667,-1.2238918566666668,-0.0,-0.0,0.04852259499999989,0.13028331416666683,False,4.822283,4.822282245767246,24.537695,90.0,90.0,119.99999831409393,494.1624284636637,
0.0,2dm-2348,2dm-4274,mp-543057,bottom-up,TcO2,O2 Tc1,AB2,O-Tc,2,mp-543057_sub_round2highcri2-static,59,Pmmn,O|Tc,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-46.88560704,-7.814267839999999,-41.0164219,-6.8360703166666665,-7.814267839999999,-6.8360703166666665,2.0003524,2.0003524,0.06757799833333422,0.36064981333333357,False,3.111882,3.976617,24.184989,90.0,90.0,90.0,299.28350372395545,
0.0,2dm-2349,2dm-5213,mp-684670,bottom-up,NiCl2,Cl2 Ni1,AB2,Cl-Ni,2,mp-684670_sub_round2highcri2-relax,2,P-1,Cl|Ni,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-20.61814947,-3.4363582449999996,-12.97198339,-2.1619972316666667,-3.4363582449999996,-2.1619972316666667,0.0223991,0.0223991,0.23899569833333345,0.29886360500000064,False,4.293713843612743,4.421885534245905,24.95375984671231,83.04295199949777,90.23879737894697,89.02911032235305,470.2147644521327,
0.0,2dm-2350,2dm-4374,mp-850099,bottom-up,AgTe2,Ag1 Te2,AB2,Ag-Te,2,mp-850099_sub_round2highcri2-static,115,P-4m2,Ag|Te,115,P-4m2,mm2,tetragonal,spglib,P -4 -2,0.0,,,False,True,-18.1001088,-3.0166848,-11.95160771,-1.9919346183333333,-3.0166848,-1.9919346183333333,-1.2e-06,-1.2e-06,-0.05341196166666662,0.054095102916666526,False,3.220902,6.371174390247375,22.828347286166164,90.2224856179066,90.0,90.0,468.4553468583134,
0.0,2dm-2351,2dm-3098,mp-1001825,bottom-up,NaCa,Ca1 Na1,AB,Ca-Na,2,mp-1001825_sub_round2highcri2-static,11,P2_1/m,Ca|Na,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-5.21944877,-1.3048621925,1.99366482,0.498416205,-1.3048621925,0.498416205,4.1e-06,4.1e-06,0.307109945,0.3623431049999999,False,3.5944085415735647,3.479001,26.16290806289318,90.0,99.23378783627257,90.0,322.92640337661425,
0.0,2dm-2352,2dm-4098,mp-32580,bottom-up,Al2Te3,Al2 Te3,A2B3,Al-Te,2,mp-32580_sub_round2highcri2-static,8,Cm,Al|Te,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-36.51765335,-3.6517653350000003,-32.32088708,-3.232088708,-3.6517653350000003,-3.232088708,0.0165356,0.0165356,0.20993864799999962,0.18256464599999944,False,4.162790782384817,7.343196414044501,29.446913132515217,82.63939678718995,85.89818909925778,73.54275313225003,855.5600419008351,
0.0,2dm-2353,2dm-4068,mvc-13455,bottom-up,CrAs2,As2 Cr1,AB2,As-Cr,2,mvc-13455_sub_round2highcri2-static,2,P-1,As|Cr,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-35.96545801,-5.994243001666667,-29.99690303,-4.999483838333333,-5.994243001666667,-4.999483838333333,2.2989105,2.2989105,,0.4520783074999999,False,4.0994315663673415,5.670295090684522,22.622847568658127,78.33578456357131,78.0886164876711,83.50524550764354,502.51897124988886,
1.2252999999999998,2dm-2354,2dm-5245,mvc-13985,bottom-up,PbCl4,Cl4 Pb1,AB4,Cl-Pb,2,mvc-13985_sub_round2highcri2-static,2,P-1,Cl|Pb,2,P-1,-1,triclinic,spglib,-P 1,1.2252999999999998,-4.3719,-5.5972,False,False,-27.83351781,-2.783351781,-20.91134356,-2.091134356,-2.783351781,-2.091134356,0.0,0.0,,0.051326390999999916,False,7.18677350262703,6.377174292496874,22.507862381134842,76.17542463868085,91.5479242167419,89.94589879540898,1001.2876386075403,
0.0,2dm-2355,2dm-3526,mp-28677,bottom-up,PSe,P1 Se1,AB,P-Se,2,mp-28677_sub_round2highcri2-relax,26,Pmc2_1,P|Se,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-84.83423576,-4.241711788,-82.27062595,-4.1135312975,-4.241711788,-4.1135312975,1.7e-06,1.7e-06,,0.2852884232499999,False,5.53930907,14.32233959,23.134393,90.0,90.0,90.0,1835.3870936585054,
0.0,2dm-2356,2dm-4910,mp-978259,bottom-up,Ba2N,Ba2 N1,AB2,Ba-N,2,mp-978259_sub_round2highcri2-static,115,P-4m2,Ba|N,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-9.98382399,-3.32794133,,-3.32794133,0.0004434,0.0004434,,,False,4.135491,4.136994,22.957399,90.0,90.0,90.0,392.7666941727978,
0.4626000000000001,2dm-2357,2dm-4882,mvc-14413,bottom-up,SeO3,O3 Se1,AB3,O-Se,2,mvc-14413_sub_round2highcri2-relax,187,P-6m2,O|Se,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.4626000000000001,-5.9134,-6.376,False,False,,,-15.48802206,-3.872005515,,-3.872005515,-0.0,-0.0,0.04337513624999989,,False,3.57732125,3.577321209200546,23.590867,90.0,90.0,120.00000046974603,261.45106276728797,
0.0,2dm-2358,2dm-5191,mp-684588,bottom-up,Si3As4,As4 Si3,A3B4,As-Si,2,mp-684588_sub_round2highcri2-static,5,C2,As|Si,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-32.03825899,-4.576894141428572,-30.57298411,-4.3675691585714285,-4.576894141428572,-4.3675691585714285,1.5e-06,1.5e-06,,0.4947204054166656,False,4.024267364017828,4.0242677078530695,27.845790378321713,86.78120674747218,86.78120679911324,75.24863503190569,434.9942778502812,
0.0,2dm-2359,2dm-4374,mp-850099,bottom-up,AuS2,Au1 S2,AB2,Au-S,2,mp-850099_sub_round2highcri2-static,115,P-4m2,Au|S,115,P-4m2,mm2,tetragonal,spglib,P -4 -2,0.0,,,False,True,-19.6020601,-3.2670100166666667,-16.13371923,-2.6889532050000002,-3.2670100166666667,-2.6889532050000002,-1.11e-05,-1.11e-05,0.04868460500000005,0.2800277346354174,False,2.745662,5.46683075177831,22.83015729998482,89.79842954839138,90.0,90.0,342.68012610168194,
0.0,2dm-2360,2dm-3526,mp-28677,bottom-up,SbTe,Sb1 Te1,AB,Sb-Te,2,mp-28677_sub_round2highcri2-relax,51,Pmma,Sb|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-71.29068988,-3.564534494,-60.19641624,-3.009820812,-3.564534494,-3.009820812,8e-07,8e-07,0.0385816714999998,1.024458391833333,False,6.37914614,16.18881129,23.134393,90.0,90.0,90.0,2389.1071118818236,
0.0,2dm-2361,2dm-3098,mp-1001825,bottom-up,RbBa,Ba1 Rb1,AB,Ba-Rb,2,mp-1001825_sub_round2highcri2-static,11,P2_1/m,Ba|Rb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-4.3168198,-1.07920495,0.94731293,0.2368282325,-1.07920495,0.2368282325,0.2399946,0.2399946,,0.36754113499999996,False,4.291361961650987,4.14131,25.918394804810347,90.0,101.62053925246542,90.0,451.1768484869015,
0.0,2dm-2362,2dm-3552,mp-21042,bottom-up,Ni3Se4,Ni3 Se4,A3B4,Ni-Se,2,mp-21042_sub_round2highcri2-static,10,P2/m,Ni|Se,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-30.69699637,-4.385285195714286,-19.84058522,-2.8343693171428574,-4.385285195714286,-2.8343693171428574,1e-06,1e-06,,0.38274161357142855,False,2.774197,7.319094333157416,25.299306950979606,106.96799567755667,90.0,90.0,491.33044415747236,
0.0,2dm-2363,2dm-4068,mvc-13455,bottom-up,CrP2,Cr1 P2,AB2,Cr-P,2,mvc-13455_sub_round2highcri2-relax,2,P-1,Cr|P,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-39.61460062,-6.602433436666666,-34.71437776,-5.785729626666666,-6.602433436666666,-5.785729626666666,1.1177473,1.1177473,0.26973917500000066,0.6503283633333332,False,4.29721463044968,5.573543152631165,22.6452854086627,76.16267620838556,76.10267468217295,78.82292272614045,505.83362224093986,
0.0,2dm-2364,2dm-3175,mp-1008600,bottom-up,TiN2,N2 Ti1,AB2,N-Ti,2,mp-1008600_sub_round2highcri2-relax,164,P-3m1,N|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-24.06936087,-8.02312029,-21.96166706,-7.320555686666666,-8.02312029,-7.320555686666666,-0.0013068,-0.0013068,0.09744300000000017,1.182806689206668,False,3.1195986800000006,3.1195993433708806,21.950498,90.0,90.0,120.0000009546273,185.00035142621178,
0.0,2dm-2365,2dm-4154,mvc-3381,bottom-up,Tc2O7,O7 Tc2,A2B7,O-Tc,2,mvc-3381_sub_round2highcri2-static,51,Pmma,O|Tc,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,False,-129.01137612,-7.167298673333333,-113.80848014,-6.322693341111111,-7.167298673333333,-6.322693341111111,1.01e-05,1.01e-05,0.0393323077777783,0.2449940349999995,False,5.13927,5.393146,27.207449,90.0,90.0,90.0,754.1043323533439,
0.0,2dm-2366,2dm-3526,mp-28677,bottom-up,AsS,As1 S1,AB,As-S,2,mp-28677_sub_round2highcri2-relax,26,Pmc2_1,As|S,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-85.19320568,-4.259660284000001,-82.09169377,-4.1045846885,-4.259660284000001,-4.1045846885,-7e-07,-7e-07,0.040877467999999695,0.2677612234999991,False,5.5138042,13.80390181,23.134393,90.0,90.0,90.0,1760.80519245507,
0.0,2dm-2367,2dm-3899,mp-570286,bottom-up,TeAs,As1 Te1,AB,As-Te,2,mp-570286_sub_round2highcri2-static,129,P4/nmm,As|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-14.80856752,-3.70214188,-13.36703973,-3.3417599325,-3.70214188,-3.3417599325,-1e-07,-1e-07,-0.003830305000000145,0.21065424416666634,False,4.234726404058827,4.234726028874832,23.27407687559743,90.11888744548195,90.11888673554299,90.10014641747422,417.36939813793265,
0.0,2dm-2368,2dm-4921,mp-850032,bottom-up,Te4Os3,Os3 Te4,A3B4,Os-Te,2,mp-850032_sub_round2highcri2-relax,12,C2/m,Os|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-87.75059338,-6.267899527142857,-71.43785622,-5.102704015714286,-6.267899527142857,-5.102704015714286,-1.04e-05,-1.04e-05,,0.39916061142857195,False,4.06473842,7.044244929591043,28.108920371094506,92.71313172683878,90.0,90.0,803.9408955544587,
0.0,2dm-2369,2dm-5407,mp-32554,bottom-up,Nb2I5,I5 Nb2,A2B5,I-Nb,2,mp-32554_sub_round2highcri2-static,1,P1,I|Nb,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-29.26806196,-4.181151708571429,-23.44756676,-3.3496523942857146,-4.181151708571429,-3.3496523942857146,1.0168401,1.0168401,0.029845039999999656,0.3071279343367337,False,6.474319525888801,6.4937848177113935,24.91328466219246,85.51067126302254,86.51577399416718,72.12202288214074,993.0436779179277,
0.0,2dm-2370,2dm-4350,mp-615366,bottom-up,Te2Os,Os1 Te2,AB2,Os-Te,2,mp-615366_sub_round2highcri2-static,13,P2/c,Os|Te,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-65.80943071,-5.484119225833333,-53.16407541,-4.4303396175000005,-5.484119225833333,-4.4303396175000005,6e-07,6e-07,,0.4241538133333336,False,5.94628257548916,7.2200175730074925,22.94928901844663,89.33380616559329,90.00775005418345,89.94048500838753,985.1978083937724,
0.0,2dm-2371,2dm-3422,mp-1861,bottom-up,Cu2S,Cu2 S1,AB2,Cu-S,2,mp-1861_sub_round2highcri2-static,191,P6/mmm,Cu|S,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-23.99264015,-3.998773358333333,-10.33258226,-1.7220970433333334,-3.998773358333333,-1.7220970433333334,-9.6e-06,-9.6e-06,0.03828531000000002,0.25087167541666666,False,4.078936,4.078935829903187,24.537695,90.0,90.0,120.000001379467,353.5559527352022,
5.3544,2dm-2372,2dm-4672,mp-570782,bottom-up,BaCl2,Ba1 Cl2,AB2,Ba-Cl,2,mp-570782_sub_round2highcri2-relax,2,P-1,Ba|Cl,2,P-1,-1,triclinic,spglib,-P 1,5.3544,-1.1974,-6.5518,False,False,-24.7482169,-4.124702816666667,-20.43876231,-3.4064603850000004,-4.124702816666667,-3.4064603850000004,-0.0,-0.0,0.17768615999999948,0.30622367999999955,False,9.188905570746124,9.26576856144224,23.531838926595345,80.75766153835315,89.20714785986442,63.41482372789487,1764.6307780812015,
0.0,2dm-2373,,mp-977242,bottom-up,Cd3P,Cd3 P1,AB3,Cd-P,2,mp-977242_sub_round2highcri2-relax,191,P6/mmm,Cd|P,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-6.63416528,-1.65854132,0.64523422,0.161308555,-1.65854132,0.161308555,-3.1e-06,-3.1e-06,0.44705943625,0.42725526468749986,False,5.66854731,5.668547050082229,20.0,90.0,90.0,120.00000157514933,556.549954803685,
0.0,2dm-2374,2dm-4154,mvc-3381,bottom-up,Mn2O7,Mn2 O7,A2B7,Mn-O,2,mvc-3381_sub_round2highcri2-relax,51,Pmma,Mn|O,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-101.49444832,-5.638580462222222,-78.67854681,-4.371030378333334,-5.638580462222222,-4.371030378333334,0.0032158,0.0032158,0.5185083583333334,0.5228503801388875,True,4.304014,5.35303295,27.207449,90.0,90.0,90.0,626.846803701635,
0.00140000000000029,2dm-2375,2dm-5369,mvc-6083,bottom-up,PF5,F5 P1,AB5,F-P,2,mvc-6083_sub_round2highcri2-static,51,Pmma,F|P,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.00140000000000029,-5.3559,-5.3573,False,False,,,-38.91169937,-3.2426416141666667,,-3.2426416141666667,5.9e-05,5.9e-05,0.06163969833333338,,False,3.075908,10.010208,23.858436,90.0,90.0,90.0,734.6126695021443,
0.0,2dm-6441,2dm-3912,mvc-13111,bottom-up,OsO2,O2 Os1,AB2,O-Os,2,mvc-13111_sub_round2highcri2-relax,164,P-3m1,O|Os,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,,,-19.547234,-6.5157446666666665,,-6.5157446666666665,1.4266389,1.4266389,,,False,3.08579994,3.0857999061934023,21.943227,90.0,90.0,120.00000036240628,180.95336087123925,
0.0,2dm-2377,2dm-4362,mp-554055,bottom-up,HoSe,Ho1 Se1,AB,Ho-Se,2,mp-554055_sub_round2highcri2-relax,99,P4mm,Ho|Se,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-10.02534571,-5.012672855,-7.79296138,-3.89648069,-5.012672855,-3.89648069,0.0134061,0.0134061,0.006843362499999728,0.7391867450000005,False,3.8847157624813016,3.884715902530396,20.412137679245465,89.14802916924558,89.1480291205382,89.94321396337183,307.97172237753074,
0.0,2dm-2378,2dm-4362,mp-554055,bottom-up,HoTe,Ho1 Te1,AB,Ho-Te,2,mp-554055_sub_round2highcri2-relax,99,P4mm,Ho|Te,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-8.73058722,-4.36529361,-6.27927924,-3.13963962,-4.36529361,-3.13963962,-0.0004269,-0.0004269,0.003702172499999712,0.7385407399999995,False,4.184542232087634,4.184542408768265,20.412192385182284,89.08223161175037,89.08223158391444,89.99074894490296,357.3338382502379,
0.3376999999999999,2dm-2379,2dm-4491,mp-997569,bottom-up,AlSb,Al1 Sb1,AB,Al-Sb,2,mp-997569_sub_round2highcri2-static,127,P4/mbm,Al|Sb,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.3376999999999999,-3.1694,-3.5071,False,False,-27.61729968,-3.45216246,-22.79595821,-2.84949477625,-3.45216246,-2.84949477625,0.0,0.0,0.0013626000000002136,0.6475329000000003,False,8.786847,8.786847,20.0,90.0,90.0,90.0,1544.1736040281799,
3.4706,2dm-2380,2dm-4316,mp-635425,bottom-up,BBr3,B1 Br3,AB3,B-Br,2,mp-635425_sub_round2highcri2-static,1,P1,B|Br,1,P1,1,triclinic,spglib,P 1,3.4706,-1.327,-4.7976,False,False,-27.09423117,-3.38677889625,-24.93638235,-3.11704779375,-3.38677889625,-3.11704779375,0.0,0.0,0.042242702500000284,0.03530632374999998,False,4.16606207029084,7.933640358420086,23.01631901088204,77.77052380529256,98.80952861591032,87.42921412188092,732.3452712861571,
0.0,2dm-2381,2dm-3895,mvc-11154,bottom-up,TaO2,O2 Ta1,AB2,O-Ta,2,mvc-11154_sub_round2highcri2-relax,191,P6/mmm,O|Ta,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-22.55756097,-7.519186990000001,-19.72592532,-6.575308440000001,-7.519186990000001,-6.575308440000001,0.9243826,0.9243826,0.08669605166666638,2.3861025986666657,False,3.17029088,3.1702909670648913,23.380728,90.0,90.0,119.99999909153973,203.51053682224153,
0.0,2dm-2382,2dm-5369,mvc-6083,bottom-up,NF5,F5 N1,AB5,F-N,2,mvc-6083_sub_round2highcri2-static,51,Pmma,F|N,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,,,-19.43035422,-1.619196185,,-1.619196185,-0.0001253,-0.0001253,0.07533475583333327,,False,2.723277,9.414168,23.858436,90.0,90.0,90.0,611.6679614449062,
0.0,2dm-2383,2dm-3183,mp-1008682,bottom-up,HfSe2,Hf1 Se2,AB2,Hf-Se,2,mp-1008682_sub_round2highcri2-relax,123,P4/mmm,Hf|Se,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-19.70671798,-6.568905993333334,-17.5261198,-5.842039933333333,-6.568905993333334,-5.842039933333333,1.1e-06,1.1e-06,0.10420524666666608,0.42483905333333283,False,3.31147326,3.31147326,22.61712,90.0,90.0,90.0,248.01606186850464,
0.0,2dm-2384,2dm-3397,mp-20560,bottom-up,CeSe,Ce1 Se1,AB,Ce-Se,2,mp-20560_sub_round2highcri2-static,129,P4/nmm,Ce|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-25.02021974,-6.255054935,-20.98401551,-5.2460038775,-6.255054935,-5.2460038775,1.8712488,1.8712488,0.013119900000000406,0.27286613499999923,False,4.081315,4.081315,23.210158,90.0,90.0,90.0,386.6146685461887,
2.4057999999999997,2dm-2385,2dm-3455,mp-27922,bottom-up,SnBr2,Br2 Sn1,AB2,Br-Sn,2,mp-27922_sub_round2highcri2-relax,187,P-6m2,Br|Sn,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,2.4057999999999997,-1.8657,-4.2715,False,False,-9.34469278,-3.1148975933333336,-6.4740143,-2.1580047666666666,-3.1148975933333336,-2.1580047666666666,0.0,0.0,0.15978830333333338,0.08958568166666625,False,4.14603825,4.14603912141763,23.838,90.0,90.0,120.0000009461255,354.8682486206062,
0.3887999999999998,2dm-2386,2dm-5268,mp-685136,bottom-up,PBr3,Br3 P1,AB3,Br-P,2,mp-685136_sub_round2highcri2-relax,187,P-6m2,Br|P,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.3887999999999998,-4.4136,-4.8024,True,False,-9.96443593,-2.4911089825,-8.89118832,-2.22279708,-2.4911089825,-2.22279708,-0.0,-0.0,0.056788780000000205,0.47324052812499984,False,4.67224187,4.672241134607136,24.623946,90.0,90.0,120.00000527742415,465.52051466704336,
0.0,2dm-2387,2dm-3004,mp-13152,bottom-up,HfSe,Hf1 Se1,AB,Hf-Se,2,mp-13152_sub_round2highcri2-static,129,P4/nmm,Hf|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-29.31120807,-7.3278020175,-25.3138852,-6.3284713,-7.3278020175,-6.3284713,7.44e-05,7.44e-05,0.1264103649999999,0.5108859964999999,False,4.342654,4.342654,22.865869,90.0,90.0,90.0,431.2192778187969,
0.07359999999999989,2dm-2388,2dm-4906,mp-995181,bottom-up,SiGe,Ge1 Si1,AB,Ge-Si,2,mp-995181_sub_round2highcri2-relax,156,P3m1,Ge|Si,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.07359999999999989,-3.2625,-3.3361,True,False,-8.86410408,-4.43205204,-6.17183102,-3.08591551,-4.43205204,-3.08591551,-0.0,-0.0,,0.5920043074999999,False,3.9435224800000004,3.943521909276168,20.769747,90.0,90.0,119.99999894849114,279.7244454329103,
3.4304,2dm-2389,2dm-3455,mp-27922,bottom-up,PbCl2,Cl2 Pb1,AB2,Cl-Pb,2,mp-27922_sub_round2highcri2-relax,187,P-6m2,Cl|Pb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,3.4304,-1.9003,-5.3307,False,False,-10.50635946,-3.5021198200000003,-7.73870672,-2.5795689066666667,-3.5021198200000003,-2.5795689066666667,0.0,0.0,0.20791907111111074,0.1191385166666663,False,4.1085849,4.108585740151147,23.838,90.0,90.0,120.00000082549337,348.48578187545723,
0.0,2dm-2390,2dm-4700,mp-978525,bottom-up,Si3W,Si3 W1,AB3,Si-W,2,mp-978525_sub_round2highcri2-relax,191,P6/mmm,Si|W,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-25.48545899,-6.3713647475,-22.41801811,-5.6045045275,-6.3713647475,-5.6045045275,1.1728313,1.1728313,0.6305886587500007,1.1949976199999996,False,4.93808417,4.938083949718608,20.0,90.0,90.0,120.00000154263219,422.3549395311351,
0.21700000000000008,2dm-2391,2dm-4906,mp-995181,bottom-up,SiPb,Pb1 Si1,AB,Pb-Si,2,mp-995181_sub_round2highcri2-relax,156,P3m1,Pb|Si,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.21700000000000008,-2.7582,-2.9752,False,False,-7.38166104,-3.69083052,-4.90610164,-2.45305082,-3.69083052,-2.45305082,-0.0,-0.0,,0.8793828449999999,False,4.41427535,4.4142745188452555,20.769747,90.0,90.0,119.99999838009492,350.4940121149806,
2.2890000000000006,2dm-2392,2dm-4928,mp-569679,bottom-up,CdS,Cd1 S1,AB,Cd-S,2,mp-569679_sub_round2highcri2-static,129,P4/nmm,Cd|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.2890000000000006,-2.6308,-4.9198,False,False,-11.67515762,-2.918789405,-6.68268046,-1.670670115,-2.918789405,-1.670670115,0.0,0.0,0.16159852750000003,0.24317546999999973,False,4.474554,4.474554,22.990012,90.0,90.0,90.0,460.2975943996809,
4.121,2dm-2393,2dm-4672,mp-570782,bottom-up,BaI2,Ba1 I2,AB2,Ba-I,2,mp-570782_sub_round2highcri2-relax,2,P-1,Ba|I,2,P-1,-1,triclinic,spglib,-P 1,4.121,-1.3792,-5.5002,False,False,-19.40848476,-3.23474746,-14.75980523,-2.4599675383333333,-3.23474746,-2.4599675383333333,-0.0,-0.0,0.15783872999999993,0.2188455037499999,False,10.095565061708802,10.184373418425825,23.528700255823118,81.27672653500265,88.48571865261863,65.80847488519119,2179.4634512391335,
0.0,2dm-2394,2dm-3175,mp-1008600,bottom-up,HfP2,Hf1 P2,AB2,Hf-P,2,mp-1008600_sub_round2highcri2-relax,164,P-3m1,Hf|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-21.08213994,-7.02737998,-19.55421577,-6.518071923333333,-7.02737998,-6.518071923333333,-4e-07,-4e-07,0.19298927,0.8251462008333332,False,3.65960719,3.6596081824800217,21.950498,90.0,90.0,120.00000121884291,254.59159752193517,
1.1544000000000003,2dm-2395,2dm-5775,mvc-400,bottom-up,As2O3,As2 O3,A2B3,As-O,2,mvc-400_sub_round2highcri2-relax,51,Pmma,As|O,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,1.1544000000000003,-2.2312,-3.3856,True,False,-113.80528301,-5.6902641505,-105.57144423,-5.2785722115,-5.6902641505,-5.2785722115,0.0,0.0,0.05569370499999948,0.3539508884999991,False,3.03448804,14.57748747,24.60873,90.0,90.0,90.0,1088.5723733670914,
0.0,2dm-2396,2dm-3899,mp-570286,bottom-up,BiTe,Bi1 Te1,AB,Bi-Te,2,mp-570286_sub_round2highcri2-relax,129,P4/nmm,Bi|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-13.88368124,-3.47092031,-9.32550316,-2.33137579,-3.47092031,-2.33137579,1.6e-06,1.6e-06,-0.002653309999999909,0.24253390416666676,False,4.5242747011205084,4.524274729567443,23.274055254613664,89.97118112669412,89.97118111407003,89.68281382168814,476.3906531656597,
0.0,2dm-2397,2dm-3422,mp-1861,bottom-up,Au2Se,Au2 Se1,AB2,Au-Se,2,mp-1861_sub_round2highcri2-relax,191,P6/mmm,Au|Se,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-18.63758759,-3.106264598333333,-10.85424175,-1.8090402916666666,-3.106264598333333,-1.8090402916666666,2.72e-05,2.72e-05,0.062396868333333355,0.30674767333333364,False,4.70631351,4.706312824664467,24.537695,90.0,90.0,119.99999584410234,470.6803405925578,
0.0,2dm-6442,2dm-3223,mp-1067644,bottom-up,NiP,Ni1 P1,AB,Ni-P,2,mp-1067644_sub_round2highcri2-static,187,P-6m2,Ni|P,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-10.21100634,-5.10550317,-6.90007587,-3.450037935,-5.10550317,-3.450037935,-0.0001675,-0.0001675,,0.9398820616666663,False,3.64633,3.647050201264167,20.0,90.0,90.0,119.99346779431976,230.3493133836,
0.0,2dm-2399,2dm-4377,mp-849098,bottom-up,TaTe2,Ta1 Te2,AB2,Ta-Te,2,mp-849098_sub_round2highcri2-static,47,Pmmm,Ta|Te,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-17.63674468,-5.8789148933333335,-15.08242472,-5.027474906666667,-5.8789148933333335,-5.027474906666667,5e-06,5e-06,,0.5308023111111106,False,3.7481858445901532,2.983739,23.426857937895,90.0,90.75613764526194,90.0,261.97398772370536,
0.0,2dm-2400,2dm-3552,mp-21042,bottom-up,Pd3S4,Pd3 S4,A3B4,Pd-S,2,mp-21042_sub_round2highcri2-static,10,P2/m,Pd|S,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-30.01658156,-4.28808308,-23.08270837,-3.297529767142857,-4.28808308,-3.297529767142857,1.8918844,1.8918844,0.34792976571428547,0.6093789982142859,False,4.503791,7.120631211709886,25.156127807445824,92.06735968958235,90.0,90.0,806.2277522068091,
0.5265,2dm-2401,2dm-5172,mp-34260,bottom-up,HfI4,Hf1 I4,AB4,Hf-I,2,mp-34260_sub_round2highcri2-relax,123,P4/mmm,Hf|I,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.5265,-3.6545,-4.181,False,False,-19.64117879,-3.9282357580000005,-16.34577314,-3.269154628,-3.9282357580000005,-3.269154628,0.0,0.0,,0.19470854899999956,False,5.75731093,5.75731093,23.891423,90.0,90.0,90.0,791.9201379200953,
1.8422999999999998,2dm-2402,2dm-3783,mp-684956,bottom-up,In2O3,In2 O3,A2B3,In-O,2,mp-684956_sub_round2highcri2-relax,164,P-3m1,In|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.8422999999999998,-2.7535,-4.5958,False,False,,,-21.33973785,-4.26794757,,-4.26794757,-0.0,-0.0,0.045939469000000344,,False,3.35832365,3.3583233278810445,24.629234,90.0,90.0,119.9999949181546,240.56177132713577,
0.0,2dm-2403,,mp-977242,bottom-up,Cd3Bi,Bi1 Cd3,AB3,Bi-Cd,2,mp-977242_sub_round2highcri2-relax,191,P6/mmm,Bi|Cd,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-5.51569753,-1.3789243825,3.69595782,0.923989455,-1.3789243825,0.923989455,2.1e-06,2.1e-06,0.343600735,0.28168761750000004,False,6.08220971,6.082209366086046,20.0,90.0,90.0,120.00000192485636,640.7422689706073,
0.23370000000000024,2dm-2404,2dm-4491,mp-997569,bottom-up,BSb,B1 Sb1,AB,B-Sb,2,mp-997569_sub_round2highcri2-static,127,P4/mbm,B|Sb,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.23370000000000024,-2.8726,-3.1063,False,False,-34.51962866,-4.3149535825,-31.34375082,-3.9179688525,-4.3149535825,-3.9179688525,-0.0,-0.0,0.0072251562500000865,1.0881903516666664,False,7.396579,7.396579,20.0,90.0,90.0,90.0,1094.18761806482,
3.2840000000000003,2dm-2405,2dm-5328,mp-571387,bottom-up,BaCl2,Ba1 Cl2,AB2,Ba-Cl,2,mp-571387_sub_round2highcri2-static,51,Pmma,Ba|Cl,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,3.2840000000000003,-2.4549,-5.7389,True,False,-24.86386808,-4.143978013333333,-21.1302744,-3.5217124,-4.143978013333333,-3.5217124,-0.0,-0.0,0.24759558166666684,0.2869484833333331,False,4.464385,8.324643,23.548695,90.0,90.0,90.0,875.1733874897221,
0.0,2dm-2406,2dm-3342,mp-1008902,bottom-up,LuP2,Lu1 P2,AB2,Lu-P,2,mp-1008902_sub_round2highcri2-relax,21,C222,Lu|P,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-14.6930089,-4.897669633333334,-12.98524544,-4.328415146666667,-4.897669633333334,-4.328415146666667,1.5e-06,1.5e-06,,1.2724837739682533,False,3.0721269600000003,3.349289162010221,25.031709,90.0,90.0,117.29834247339171,228.87772110701127,
0.0,2dm-2407,2dm-4488,mp-684706,bottom-up,ScO3,O3 Sc1,AB3,O-Sc,2,mp-684706_sub_round2highcri2-relax,2,P-1,O|Sc,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-55.94155678,-6.9926945975,-48.53131896,-6.06641487,-6.9926945975,-6.06641487,-0.0013269,-0.0013269,0.2888126875000001,0.25607333000000043,False,3.9574144510961604,6.523695394565208,22.515450267208504,74.45061161028408,93.94586108763662,106.68858826309754,536.3969929249777,
0.0,2dm-2408,2dm-3098,mp-1001825,bottom-up,KBe,Be1 K1,AB,Be-K,2,mp-1001825_sub_round2highcri2-relax,11,P2_1/m,Be|K,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-3.40425894,-0.851064735,0.72551933,0.1813798325,-0.851064735,0.1813798325,-2.6e-06,-2.6e-06,0.7994022325,1.5732083575,False,4.052932601897047,2.68590206,26.08035451245763,90.0,99.79637473001172,90.0,279.7652885670633,
0.0,2dm-2409,2dm-3140,mp-10128,bottom-up,ThC2,C2 Th1,AB2,C-Th,2,mp-10128_sub_round2highcri2-relax,123,P4/mmm,C|Th,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-24.06163556,-8.020545186666666,-22.47943433,-7.493144776666667,-8.020545186666666,-7.493144776666667,-1.71e-05,-1.71e-05,0.27982728833333326,0.8516538066666666,False,3.6224309,3.6224309,22.685916,90.0,90.0,90.0,297.6847173665118,
0.0,2dm-2410,2dm-3826,mvc-11038,bottom-up,AsO2,As1 O2,AB2,As-O,2,mvc-11038_sub_round2highcri2-relax,191,P6/mmm,As|O,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,,,-12.65808446,-4.219361486666666,,-4.219361486666666,-5.06e-05,-5.06e-05,,,False,3.51336977,3.513370181153874,23.731552,90.0,90.0,120.00000455897772,253.69068677453814,
0.0,2dm-2411,2dm-4094,mp-973626,bottom-up,CuHg3,Cu1 Hg3,AB3,Cu-Hg,2,mp-973626_sub_round2highcri2-relax,191,P6/mmm,Cu|Hg,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-3.33925281,-0.8348132025,5.76190461,1.4404761525,-0.8348132025,1.4404761525,-6.2e-06,-6.2e-06,0.39460065125,0.4177777025000001,False,5.71940327,5.719403161941125,20.0,90.0,90.0,119.99999544643444,566.5810928560026,
0.0,2dm-2412,2dm-4700,mp-978525,bottom-up,Ge3Mo,Ge3 Mo1,AB3,Ge-Mo,2,mp-978525_sub_round2highcri2-relax,191,P6/mmm,Ge|Mo,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-21.13628942,-5.284072355,-11.44775713,-2.8619392825,-5.284072355,-2.8619392825,1.3859327,1.3859327,,1.0191599387499997,False,5.20279897,5.202798700068317,20.0,90.0,90.0,120.00000165266262,468.85082958455115,
0.0,2dm-2413,2dm-4700,mp-978525,bottom-up,MoPb3,Mo1 Pb3,AB3,Mo-Pb,2,mp-978525_sub_round2highcri2-static,191,P6/mmm,Mo|Pb,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-16.95780977,-4.2394524425,-8.04889243,-2.0122231075,-4.2394524425,-2.0122231075,3.0762463,3.0762463,,1.2624285024999997,False,6.210858,6.2108573008596,20.0,90.0,90.0,120.00000372370151,668.1342915216,
1.8300999999999994,2dm-2414,2dm-4463,mp-715479,bottom-up,W3O8,O8 W3,A3B8,O-W,2,mp-715479_sub_round2highcri2-static,12,C2/m,O|W,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.8300999999999994,-3.9601,-5.7902,False,False,-80.01159389,-7.273781262727272,-70.42778599,-6.402525999090909,-7.273781262727272,-6.402525999090909,1.9966968,1.9966968,,0.2967316487062934,True,6.212229,6.249207201867529,22.218673624576333,98.86821381787047,90.0,119.80444551956286,736.5615803521157,
0.0,2dm-2415,2dm-4377,mp-849098,bottom-up,TaSe2,Se2 Ta1,AB2,Se-Ta,2,mp-849098_sub_round2highcri2-relax,47,Pmmm,Se|Ta,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-19.36639651,-6.4554655033333335,-17.10753286,-5.702510953333333,-6.4554655033333335,-5.702510953333333,-1e-07,-1e-07,,0.6387723899999997,False,3.2830863462106064,3.55299399,23.44667338429472,90.0,90.532297405458,90.0,273.4886258809094,
0.4636999999999998,2dm-2416,2dm-4904,mp-510752,bottom-up,AuO,Au1 O1,AB,Au-O,2,mp-510752_sub_round2highcri2-relax,26,Pmc2_1,Au|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.4636999999999998,-3.5089,-3.9726,False,False,-32.579705,-4.072463125,-23.08797523,-2.88599690375,-4.072463125,-2.88599690375,0.0,0.0,,0.06978709250000037,False,3.13798052,7.13738364,23.702834,90.0,90.0,90.0,530.8716815935758,
0.47540000000000004,2dm-2418,2dm-4928,mp-569679,bottom-up,HgSe,Hg1 Se1,AB,Hg-Se,2,mp-569679_sub_round2highcri2-static,129,P4/nmm,Hg|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.47540000000000004,-3.6724,-4.1478,True,False,-7.50963539,-1.8774088475,-3.15856006,-0.789640015,-1.8774088475,-0.789640015,-0.0,-0.0,,0.22898911750000028,False,4.548727,4.548727,22.990012,90.0,90.0,90.0,475.68443748996964,
0.07919999999999927,2dm-2419,2dm-4011,mvc-6067,bottom-up,TaBr5,Br5 Ta1,AB5,Br-Ta,2,mvc-6067_sub_round2highcri2-relax,51,Pmma,Br|Ta,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.07919999999999927,-4.3009,-4.3801,False,False,,,-40.99109013,-3.4159241775000004,,-3.4159241775000004,0.0,0.0,,,False,3.4429469,18.73108308,23.595189,90.0,90.0,90.0,1521.656674416108,
0.0,2dm-2420,2dm-5122,mp-971820,bottom-up,CdH,Cd1 H1,AB,Cd-H,2,mp-971820_sub_round2highcri2-relax,183,P6mm,Cd|H,183,P6mm,6mm,hexagonal,spglib,P 6 -2,0.0,,,False,True,-2.76112097,-1.380560485,-0.51131484,-0.25565742,-1.380560485,-0.25565742,0.1125056,0.1125056,0.368634845,0.6966750231900003,False,3.04708929,3.0470895932364295,21.790565,90.0,90.0,119.99999681657447,175.2142973287937,
0.0,2dm-2421,,mp-977242,bottom-up,Hg3Bi,Bi1 Hg3,AB3,Bi-Hg,2,mp-977242_sub_round2highcri2-relax,191,P6/mmm,Bi|Hg,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-3.715755,-0.92893875,4.09230378,1.023075945,-0.92893875,1.023075945,-0.0037368,-0.0037368,0.41757249499999993,0.27339032125000007,False,6.24446761,6.244467228531101,20.0,90.0,90.0,120.00000207378574,675.3850238982666,
0.0,2dm-2422,2dm-3456,mp-22562,bottom-up,YTe,Te1 Y1,AB,Te-Y,2,mp-22562_sub_round2highcri2-static,129,P4/nmm,Te|Y,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-24.22936189,-6.0573404725,-19.93608601,-4.9840215025,-6.0573404725,-4.9840215025,-0.0007041,-0.0007041,0.00932842499999964,0.06796893250000036,False,4.167825001614271,4.167825037487298,23.289565,90.0,90.0,90.00608999421377,404.5575674485694,
0.0,2dm-2423,2dm-4700,mp-978525,bottom-up,CrSi3,Cr1 Si3,AB3,Cr-Si,2,mp-978525_sub_round2highcri2-relax,191,P6/mmm,Cr|Si,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-23.41155249,-5.8528881225,-19.81050632,-4.95262658,-5.8528881225,-4.95262658,1.9983702,1.9983702,0.4039633250000003,0.9063946225000006,False,4.81313723,4.813137030646225,20.0,90.0,90.0,120.00000143884688,401.2518905019061,
3.2676000000000003,2dm-2424,2dm-4316,mp-635425,bottom-up,GaCl3,Cl3 Ga1,AB3,Cl-Ga,2,mp-635425_sub_round2highcri2-static,6,Pm,Cl|Ga,6,Pm,m,monoclinic,spglib,P -2y,3.2676000000000003,-2.4816,-5.7492,True,False,-25.60210291,-3.20026286375,-18.50655324,-2.313319155,-3.20026286375,-2.313319155,-0.0,-0.0,,0.046493706250000155,False,3.614822382750638,10.075220681737447,23.58238755485061,67.24949718862217,89.63583499805175,90.02309240374437,792.0314329627694,
0.0,2dm-2425,2dm-5213,mp-684670,bottom-up,PdF2,F2 Pd1,AB2,F-Pd,2,mp-684670_sub_round2highcri2-static,2,P-1,F|Pd,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-23.31153384,-3.88525564,-15.60997462,-2.6016624366666665,-3.88525564,-2.6016624366666665,0.5110558,0.5110558,,0.2040031811111107,False,4.266811584737015,3.7885247060270046,24.931435884102182,87.89927038351259,78.54951453437216,72.21679841818526,375.9960280141431,
3.038599999999999,2dm-2426,2dm-5172,mp-34260,bottom-up,TiF4,F4 Ti1,AB4,F-Ti,2,mp-34260_sub_round2highcri2-static,123,P4/mmm,F|Ti,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,3.038599999999999,-6.4671,-9.5057,False,False,-31.7705703,-6.35411406,-26.21148672,-5.242297344,-6.35411406,-5.242297344,-0.0,-0.0,0.00025236600000067,0.07034528299999998,False,3.910706,3.910706,23.891423,90.0,90.0,90.0,365.38637850971446,
0.0,2dm-2427,2dm-3183,mp-1008682,bottom-up,TiTe2,Te2 Ti1,AB2,Te-Ti,2,mp-1008682_sub_round2highcri2-static,123,P4/mmm,Te|Ti,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-15.44717295,-5.1490576500000005,-12.47722353,-4.15907451,-5.1490576500000005,-4.15907451,0.0482332,0.0482332,0.10467362666666613,0.2741041733333329,False,3.381599,3.381599,22.61712,90.0,90.0,90.0,258.63155743366383,
0.0,2dm-2428,2dm-5268,mp-685136,bottom-up,NCl3,Cl3 N1,AB3,Cl-N,2,mp-685136_sub_round2highcri2-relax,187,P-6m2,Cl|N,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-8.0127249,-2.003181225,-7.00031318,-1.750078295,-2.003181225,-1.750078295,0.2228426,0.2228426,0.11799307749999999,0.9655374929166669,False,3.82399983,3.8239994145380667,24.623946,90.0,90.0,120.00000350747257,311.83434626830166,
1.3041999999999998,2dm-2429,2dm-4928,mp-569679,bottom-up,CdTe,Cd1 Te1,AB,Cd-Te,2,mp-569679_sub_round2highcri2-relax,129,P4/nmm,Cd|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.3041999999999998,-2.0243,-3.3285,True,False,-9.40889556,-2.35222389,-3.60637333,-0.9015933325,-2.35222389,-0.9015933325,-0.0,-0.0,0.11867607750000009,0.13887360500000012,False,4.61872442,4.61872442,22.990012,90.0,90.0,90.0,490.437081000504,
0.17200000000000015,2dm-2430,2dm-4098,mp-32580,bottom-up,Tl2S3,S3 Tl2,A2B3,S-Tl,2,mp-32580_sub_round2highcri2-static,1,P1,S|Tl,1,P1,1,triclinic,spglib,P 1,0.17200000000000015,-2.1327,-2.3047,False,False,-34.65669867,-3.465669867,-26.14008566,-2.614008566,-3.465669867,-2.614008566,-0.0,-0.0,,0.16046504324999988,False,4.082572193735096,6.768072375836195,29.564082454289853,75.87571523844932,78.64029834608618,87.37649499373454,776.6723986516666,
0.28910000000000036,2dm-2431,2dm-5369,mvc-6083,bottom-up,BiCl5,Bi1 Cl5,AB5,Bi-Cl,2,mvc-6083_sub_round2highcri2-static,51,Pmma,Bi|Cl,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.28910000000000036,-5.0465,-5.3356,False,False,,,-23.86582104,-1.98881842,,-1.98881842,4.0049681,4.0049681,0.09674291833333348,,False,3.980252,14.657406,23.858436,90.0,90.0,90.0,1391.905201349834,
0.0,2dm-2432,2dm-3422,mp-1861,bottom-up,Cu2Se,Cu2 Se1,AB2,Cu-Se,2,mp-1861_sub_round2highcri2-static,191,P6/mmm,Cu|Se,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-22.92190861,-3.8203181016666665,-8.77263205,-1.4621053416666667,-3.8203181016666665,-1.4621053416666667,0.0015338,0.0015338,0.04199083833333339,0.1882708433333331,False,4.174797,4.174796526874573,24.537695,90.0,90.0,119.99999582521684,370.3693932844147,
4.7633,2dm-2433,2dm-4672,mp-570782,bottom-up,BaBr2,Ba1 Br2,AB2,Ba-Br,2,mp-570782_sub_round2highcri2-relax,2,P-1,Ba|Br,2,P-1,-1,triclinic,spglib,-P 1,4.7633,-1.3777,-6.141,False,False,-22.19257722,-3.69876287,-17.80406876,-2.9673447933333335,-3.69876287,-2.9673447933333335,-0.0,-0.0,,0.2566104929166668,False,9.58404851622621,9.674494141760581,23.523566788863008,81.53201476406893,88.4621941438964,63.37959296768575,1926.7654410852763,
0.05320000000000036,2dm-2434,2dm-4011,mvc-6067,bottom-up,NbBr5,Br5 Nb1,AB5,Br-Nb,2,mvc-6067_sub_round2highcri2-relax,51,Pmma,Br|Nb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.05320000000000036,-4.5947,-4.6479,False,False,,,-36.82804972,-3.0690041433333337,,-3.0690041433333337,-6.6e-06,-6.6e-06,,,False,3.44752166,18.87809979,23.595189,90.0,90.0,90.0,1535.637614378448,
0.3324999999999996,2dm-2435,2dm-5268,mp-685136,bottom-up,NF3,F3 N1,AB3,F-N,2,mp-685136_sub_round2highcri2-static,187,P-6m2,F|N,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.3324999999999996,-7.705,-8.0375,True,False,-11.53309322,-2.883273305,-8.39711203,-2.0992780075,-2.883273305,-2.0992780075,0.0,0.0,0.018365749999999625,0.1702573422625,False,3.402717,3.402716934862787,24.623946,90.0,90.0,120.00001035480116,246.9106881223326,
5.8589,2dm-2436,2dm-4672,mp-570782,bottom-up,SrF2,F2 Sr1,AB2,F-Sr,2,mp-570782_sub_round2highcri2-static,2,P-1,F|Sr,2,P-1,-1,triclinic,spglib,-P 1,5.8589,-1.289,-7.1479,True,False,-32.21917968,-5.369863280000001,-25.70337757,-4.2838962616666665,-5.369863280000001,-4.2838962616666665,-0.0,-0.0,0.2304460300000004,0.3921096199999985,False,7.329204223321997,7.3834231242369555,23.515205827318653,80.68657939961336,89.72922630605608,62.79088207634545,1113.3016873963572,
0.0,2dm-2437,2dm-3735,mp-1879,bottom-up,SmTe,Sm1 Te1,AB,Sm-Te,2,mp-1879_sub_round2highcri2-relax,129,P4/nmm,Sm|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-20.87021202,-5.217553005,-16.62400042,-4.156000105,-5.217553005,-4.156000105,-5.7e-06,-5.7e-06,0.010329909999999387,0.09609281499999955,False,4.26525254,4.26525254,23.293072,90.0,90.0,90.0,423.756399255146,
0.0,2dm-2438,2dm-3899,mp-570286,bottom-up,AsS,As1 S1,AB,As-S,2,mp-570286_sub_round2highcri2-static,12,C2/m,As|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-16.66813326,-4.167033315,-16.14323725,-4.0358093125,-4.167033315,-4.0358093125,-4.58e-05,-4.58e-05,0.0016979625000006493,0.3603881924999994,False,3.6788268341679253,3.678826684148222,23.29757368024355,92.82356154277552,92.82356075955846,89.08981190103451,314.5101762602869,
0.0,2dm-2439,2dm-3552,mp-21042,bottom-up,Pt3Se4,Pt3 Se4,A3B4,Pt-Se,2,mp-21042_sub_round2highcri2-static,10,P2/m,Pt|Se,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-30.32996487,-4.332852124285714,-23.79422015,-3.3991743071428573,-4.332852124285714,-3.3991743071428573,0.5078208,0.5078208,,0.6131400635714295,False,4.570646,6.80212401397806,25.197611543652805,90.5048621332594,90.0,90.0,783.3658734504074,
1.0631,2dm-2440,2dm-4928,mp-569679,bottom-up,HgS,Hg1 S1,AB,Hg-S,2,mp-569679_sub_round2highcri2-static,129,P4/nmm,Hg|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.0631,-3.6301,-4.6932,True,False,-8.25021613,-2.0625540325,-4.361245,-1.09031125,-2.0625540325,-1.09031125,0.0,0.0,0.16681205499999985,0.28566823249999995,False,4.46431,4.46431,22.990012,90.0,90.0,90.0,458.1924053733044,
3.6311000000000004,2dm-2441,2dm-5328,mp-571387,bottom-up,SrCl2,Cl2 Sr1,AB2,Cl-Sr,2,mp-571387_sub_round2highcri2-static,51,Pmma,Cl|Sr,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,3.6311000000000004,-2.174,-5.8051,True,False,-24.31558291,-4.052597151666666,-20.46286528,-3.4104775466666664,-4.052597151666666,-3.4104775466666664,0.0,0.0,0.17006186166666692,0.2282016450000004,False,4.165886,7.677275,23.548695,90.0,90.0,90.0,753.1497276158725,
0.0,2dm-2442,2dm-5191,mp-684588,bottom-up,Bi4C3,Bi4 C3,A3B4,Bi-C,2,mp-684588_sub_round2highcri2-static,5,C2,Bi|C,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-33.50034877,-4.785764110000001,-26.77218387,-3.8245976957142855,-4.785764110000001,-3.8245976957142855,8.6e-06,8.6e-06,0.10485028857142886,1.3950424167857136,False,3.6704639195769246,3.670463501233189,27.835589897788658,87.7102589598911,87.7102583742087,58.9715042400103,321.01114812995417,
0.0,2dm-2443,2dm-3183,mp-1008682,bottom-up,ZrS2,S2 Zr1,AB2,S-Zr,2,mp-1008682_sub_round2highcri2-relax,123,P4/mmm,S|Zr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-20.06747248,-6.689157493333333,-18.32258282,-6.107527606666667,-6.689157493333333,-6.107527606666667,1.7e-06,1.7e-06,0.22362780999999998,0.4307947333333333,False,3.24021768,3.24021768,22.61712,90.0,90.0,90.0,237.4573829332396,
0.0,2dm-2444,2dm-4700,mp-978525,bottom-up,CrGe3,Cr1 Ge3,AB3,Cr-Ge,2,mp-978525_sub_round2highcri2-relax,191,P6/mmm,Cr|Ge,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-20.5362734,-5.13406835,-10.26175731,-2.5654393275,-5.13406835,-2.5654393275,3.8843597,3.8843597,0.5344104487500001,0.7832221925000002,False,5.31092588,5.310925603134949,20.0,90.0,90.0,120.00000172448702,488.5410685249618,
0.0,2dm-2445,2dm-5061,mp-705538,bottom-up,CrO3,Cr1 O3,AB3,Cr-O,2,mp-705538_sub_round2highcri2-relax,7,Pc,Cr|O,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-103.79937589,-6.487460993125,-87.72075757,-5.482547348125,-6.487460993125,-5.482547348125,5.535888,5.535888,-0.0015277425000004285,0.1636267978125021,True,5.43197129,5.21276231059675,25.657465475764777,89.50880423611804,90.0,90.0,726.4791959568207,
2.3,2dm-2446,2dm-4488,mp-684706,bottom-up,YO3,O3 Y1,AB3,O-Y,2,mp-684706_sub_round2highcri2-relax,2,P-1,O|Y,2,P-1,-1,triclinic,spglib,-P 1,2.3,-1.4978,-3.7978,True,False,-57.69913416,-7.21239177,-51.30056188,-6.412570235,-7.21239177,-6.412570235,0.0,0.0,0.2631615487500003,0.07085119203124979,False,4.293199395917356,7.303190995572404,22.608188352981575,77.99371243315609,94.76143253202434,105.99290646003001,666.267429460468,
0.0,2dm-2447,2dm-5191,mp-684588,bottom-up,Si3Bi4,Bi4 Si3,A3B4,Bi-Si,2,mp-684588_sub_round2highcri2-relax,5,C2,Bi|Si,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-27.85326583,-3.9790379757142857,-20.16947223,-2.8813531757142856,-3.9790379757142857,-2.8813531757142856,1e-07,1e-07,0.2915653628571433,0.5736876257142858,False,4.426694001123858,4.426693966435376,27.82349194360568,87.98495372989267,87.98495374625992,72.55432840761135,519.6444240556616,
2.083,2dm-2448,,mp-684654,bottom-up,P2O3,O3 P2,A2B3,O-P,2,mp-684654_sub_round2highcri2-static,1,P1,O|P,1,P1,1,triclinic,spglib,P 1,2.083,-2.9557,-5.0387,False,False,-31.84412764,-6.368825528,-30.20943428,-6.041886856,-6.368825528,-6.041886856,0.0,0.0,0.08162708600000101,0.3978356867047603,False,4.080324999161341,4.4925720892442005,25.194602270236256,72.25196923720819,69.23971381812689,53.498143998296236,344.42038162317397,
0.0,2dm-2449,2dm-3098,mp-1001825,bottom-up,BaLi,Ba1 Li1,AB,Ba-Li,2,mp-1001825_sub_round2highcri2-static,129,P4/nmm,Ba|Li,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-6.7396362,-1.68490905,-2.55393277,-0.6384831925,-1.68490905,-0.6384831925,0.0755944,0.0755944,0.21912958500000002,0.231374105,False,4.064566681707904,4.019324,26.540107995067277,90.0,71.6852910543903,90.0,411.6176115826383,
0.9331999999999998,2dm-2450,2dm-5407,mp-32554,bottom-up,V2F5,F5 V2,A2B5,F-V,2,mp-32554_sub_round2highcri2-relax,1,P1,F|V,1,P1,1,triclinic,spglib,P 1,0.9331999999999998,-3.8326,-4.7658,False,False,-42.29788851,-6.042555501428572,-32.97985172,-4.711407388571429,-6.042555501428572,-4.711407388571429,4.9992813,4.9992813,,0.21726795785714348,True,5.195704156140698,5.263151346403555,24.907534490597687,83.58202605487048,86.03420030716819,82.09730371061059,669.4173408392357,
0.0,2dm-2451,2dm-4094,mp-973626,bottom-up,AgHg3,Ag1 Hg3,AB3,Ag-Hg,2,mp-973626_sub_round2highcri2-relax,191,P6/mmm,Ag|Hg,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-2.63677633,-0.6591940825,5.35145932,1.33786483,-0.6591940825,1.33786483,1e-07,1e-07,0.38475604124999996,0.2765075400000001,False,5.93000781,5.930007685388918,20.0,90.0,90.0,119.99999517254686,609.0755556009652,
0.0,2dm-2452,2dm-3175,mp-1008600,bottom-up,TiP2,P2 Ti1,AB2,P-Ti,2,mp-1008600_sub_round2highcri2-relax,164,P-3m1,P|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.76416982,-6.254723273333333,-16.86894604,-5.622982013333334,-6.254723273333333,-5.622982013333334,-5.8e-06,-5.8e-06,0.29908937333333263,0.8032949025000002,False,3.63186144,3.631862442404933,21.950498,90.0,90.0,120.00000120443295,250.74579958465586,
0.0930000000000002,2dm-2453,2dm-4098,mp-32580,bottom-up,In2Te3,In2 Te3,A2B3,In-Te,2,mp-32580_sub_round2highcri2-static,8,Cm,In|Te,8,Cm,m,monoclinic,spglib,C -2y,0.0930000000000002,-1.1985,-1.2915,False,False,-31.58494836,-3.158494836,-19.70876101,-1.970876101,-3.158494836,-1.970876101,0.0,0.0,0.12079666999999983,0.13220504799999988,False,4.432420579955044,7.695199815301614,29.441980967112947,83.10930778141703,86.16374874355786,72.71496651356864,951.4220210963788,
1.0326999999999997,2dm-2454,2dm-5775,mvc-400,bottom-up,Bi2O3,Bi2 O3,A2B3,Bi-O,2,mvc-400_sub_round2highcri2-relax,51,Pmma,Bi|O,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,1.0326999999999997,-2.1379,-3.1706,False,False,-108.31095261,-5.4155476305,-87.41856282,-4.370928141,-5.4155476305,-4.370928141,0.0,0.0,,0.33732895699999954,False,3.55484051,16.49346514,24.60873,90.0,90.0,90.0,1442.8501497366442,
0.0,2dm-2455,2dm-4698,mp-976249,bottom-up,NdTe3,Nd1 Te3,AB3,Nd-Te,2,mp-976249_sub_round2highcri2-relax,191,P6/mmm,Nd|Te,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-15.77690321,-3.9442258025,-12.50013875,-3.1250346875,-3.9442258025,-3.1250346875,-2.7e-06,-2.7e-06,0.49608256250000027,0.5980884412499998,False,6.441450540000001,6.441450052585193,20.0,90.0,90.0,119.99999551249776,718.6674365647782,
0.0,2dm-2456,2dm-4937,mp-557058,bottom-up,HgS,Hg1 S1,AB,Hg-S,2,mp-557058_sub_round2highcri2-relax,156,P3m1,Hg|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-53.10037084,-2.2125154516666665,-31.94446483,-1.3310193679166666,-2.2125154516666665,-1.3310193679166666,1.2175278,1.2175278,,0.13570681333333345,False,4.17760422,4.177604062836244,56.585656,90.0,90.0,120.00000124447774,855.2469839729868,
0.0,2dm-2457,2dm-4593,mp-33154,bottom-up,AgCl2,Ag1 Cl2,AB2,Ag-Cl,2,mp-33154_sub_round2highcri2-relax,115,P-4m2,Ag|Cl,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-7.00820135,-2.336067116666667,-4.0601599,-1.3533866333333335,-2.336067116666667,-1.3533866333333335,0.3284938,0.3284938,0.10214047999999964,0.05676686612333315,False,3.67688201,3.67688201,23.530221,90.0,90.0,90.0,318.1159125537631,
4.4548000000000005,2dm-2460,2dm-5245,mvc-13985,bottom-up,GeF4,F4 Ge1,AB4,F-Ge,2,mvc-13985_sub_round2highcri2-relax,14,P2_1/c,F|Ge,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.4548000000000005,-4.3956,-8.8504,True,False,-47.21204805,-4.721204805,-35.02984974,-3.5029849740000003,-4.721204805,-3.5029849740000003,-0.0,-0.0,0.030865436000000024,0.04931164100000007,False,4.827125623534394,5.352744472947771,22.4628492550299,79.6027149342902,89.82300507745398,89.99683326402771,570.8704017101596,
0.0,2dm-2461,2dm-3456,mp-22562,bottom-up,ScTe,Sc1 Te1,AB,Sc-Te,2,mp-22562_sub_round2highcri2-static,129,P4/nmm,Sc|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-23.34143119,-5.8353577975,-18.23118256,-4.55779564,-5.8353577975,-4.55779564,-0.0014489,-0.0014489,0.009808092500000143,0.07478141499999946,False,3.9281183431877404,3.928118128819448,23.289565,90.0,90.0,89.96137610494114,359.3605351314009,
5.6143,2dm-2462,2dm-4513,mp-684652,bottom-up,BeCl2,Be1 Cl2,AB2,Be-Cl,2,mp-684652_sub_round2highcri2-relax,5,C2,Be|Cl,5,C2,2,monoclinic,spglib,C 2y,5.6143,-0.2177,-5.832,False,False,-33.79070703,-3.7545230033333334,-30.3239189,-3.369324322222222,-3.7545230033333334,-3.369324322222222,0.0,0.0,0.035602960000000294,0.15139552666666622,False,5.088405860000001,5.7972898258680425,24.666004524535605,92.84400051325622,90.0000001095895,116.03120701095533,652.8105896399445,
0.0,2dm-2463,2dm-3183,mp-1008682,bottom-up,HfS2,Hf1 S2,AB2,Hf-S,2,mp-1008682_sub_round2highcri2-static,123,P4/mmm,Hf|S,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-21.42428152,-7.141427173333334,-19.76834197,-6.589447323333334,-7.141427173333334,-6.589447323333334,-3e-06,-3e-06,0.16878979666666627,0.5112447333333332,False,3.192709,3.192709,22.61712,90.0,90.0,90.0,230.54514199597918,
3.6102,2dm-2464,2dm-5601,mp-560607,bottom-up,P2O3,O3 P2,A2B3,O-P,2,mp-560607_sub_round2highcri2-static,59,Pmmn,O|P,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,3.6102,-1.6093,-5.2195,False,False,-64.98114347,-6.4981143470000005,-61.47173619,-6.147173619,-6.4981143470000005,-6.147173619,0.0,0.0,0.060350258999999795,0.2685468677047602,False,2.638358,13.525844,21.157874,90.0,90.0,90.0,755.0402877272487,
0.0,2dm-2465,2dm-4510,mvc-11234,bottom-up,OsSe2,Os1 Se2,AB2,Os-Se,2,mvc-11234_sub_round2highcri2-static,164,P-3m1,Os|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.85049121,-5.950163736666667,-15.09877737,-5.03292579,-5.950163736666667,-5.03292579,2.0034493,2.0034493,,0.29714278666666605,False,3.544724,3.5447239710709493,22.670328,90.0,90.0,120.00000026996894,246.6909867008999,
0.0,2dm-2466,2dm-3735,mp-1879,bottom-up,SmSe,Se1 Sm1,AB,Se-Sm,2,mp-1879_sub_round2highcri2-static,129,P4/nmm,Se|Sm,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-23.00262175,-5.7506554375,-19.17705706,-4.794264265,-5.7506554375,-4.794264265,-1.1e-06,-1.1e-06,0.009090720000000552,0.1686705875000003,False,4.047202,4.047202,23.293072,90.0,90.0,90.0,381.5368863117017,
1.1574,2dm-2467,2dm-4903,mp-581693,bottom-up,PS,P1 S1,AB,P-S,2,mp-581693_sub_round2highcri2-relax,7,Pc,P|S,7,Pc,m,monoclinic,spglib,P -2yc,1.1574,-2.5288,-3.6862,False,False,-110.83923956,-4.6183016483333335,-110.1156747,-4.5881531125,-4.6183016483333335,-4.5881531125,0.0,0.0,,0.309457186471354,False,5.639694686328653,18.728877224639085,23.120845,90.0,90.0,94.55899835415607,2434.415802878199,
0.0,2dm-2468,2dm-5509,mvc-11598,bottom-up,PdSe2,Pd1 Se2,AB2,Pd-Se,2,mvc-11598_sub_round2highcri2-static,187,P-6m2,Pd|Se,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-12.17425162,-4.0580838733333335,-9.42965469,-3.14321823,-4.0580838733333335,-3.14321823,2.4e-06,2.4e-06,0.3480477033333331,0.2773377899999998,False,3.911209,3.916920902446844,22.193332,90.0,90.0,119.95178118861023,294.59120640739724,
0.0,2dm-2469,,mp-672271,bottom-up,NbTe2,Nb1 Te2,AB2,Nb-Te,2,mp-672271_sub_round2highcri2-static,191,P6/mmm,Nb|Te,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-14.86428763,-4.9547625433333335,-12.04764796,-4.015882653333334,-4.9547625433333335,-4.015882653333334,-0.0069022,-0.0069022,1.0143425699999993,0.9664228577777774,False,3.16147,3.161469711351668,24.827437,90.0,90.0,120.00000302024407,214.90206934288284,
4.5649,2dm-2470,2dm-4316,mp-635425,bottom-up,InF3,F3 In1,AB3,F-In,2,mp-635425_sub_round2highcri2-static,10,P2/m,F|In,10,P2/m,2/m,monoclinic,spglib,-P 2y,4.5649,-3.733,-8.2979,False,False,-36.32456387,-4.54057048375,-26.11682859,-3.26460357375,-4.54057048375,-3.26460357375,0.0,0.0,,0.06796674500000055,False,4.184175770471169,6.599148384503791,22.947509796627976,75.52626694121928,89.81568886084575,89.99802416259793,613.5133637545191,
2.4075,2dm-2471,2dm-5245,mvc-13985,bottom-up,SnCl4,Cl4 Sn1,AB4,Cl-Sn,2,mvc-13985_sub_round2highcri2-static,13,P2/c,Cl|Sn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.4075,-3.0729,-5.4804,True,False,-31.36073231,-3.136073231,-24.09789357,-2.409789357,-3.136073231,-2.409789357,0.0,0.0,,0.07546427900000019,False,7.084986108176219,6.241311243542818,22.457944833536505,76.48955769788935,90.24604395062805,90.05760307710636,965.5913255478982,
0.0,2dm-2472,2dm-3899,mp-570286,bottom-up,SN,N1 S1,AB,N-S,2,mp-570286_sub_round2highcri2-static,39,Aem2,N|S,39,Aem2,mm2,orthorhombic,spglib,A 2 -2c,0.0,,,False,True,-20.82286718,-5.205716795,-20.37974172,-5.09493543,-5.205716795,-5.09493543,4.6e-06,4.6e-06,0.006793072500000719,0.6072661209675001,False,3.6188955524234183,3.618895761241404,23.274146718671965,89.63198797125162,89.63198868473718,79.29071723015336,299.4883240930144,
0.0,2dm-2473,2dm-4928,mp-569679,bottom-up,HgTe,Hg1 Te1,AB,Hg-Te,2,mp-569679_sub_round2highcri2-relax,129,P4/nmm,Hg|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-6.76471317,-1.6911782925,-2.09249139,-0.5231228475,-1.6911782925,-0.5231228475,0.0,0.0,0.16953276499999992,0.20047293749999984,False,4.64120895,4.64120895,22.990012,90.0,90.0,90.0,495.223722188553,
0.0,2dm-2474,2dm-4491,mp-997569,bottom-up,InAs,As1 In1,AB,As-In,2,mp-997569_sub_round2highcri2-relax,127,P4/mbm,As|In,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-26.76033103,-3.34504137875,-15.47716237,-1.93464529625,-3.34504137875,-1.93464529625,-0.0301366,-0.0301366,,0.59247076125,False,8.763655,8.763655,20.0,90.0,90.0,90.0,1536.0329791805,
0.0,2dm-2475,2dm-4491,mp-997569,bottom-up,GaSb,Ga1 Sb1,AB,Ga-Sb,2,mp-997569_sub_round2highcri2-relax,127,P4/mbm,Ga|Sb,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-25.09072508,-3.136340635,-12.02558117,-1.50319764625,-3.136340635,-1.50319764625,-0.0337946,-0.0337946,0.0023827399999998278,0.6054081100000004,False,8.8025839,8.8025839,20.0,90.0,90.0,90.0,1549.7096663307843,
0.09989999999999988,2dm-2476,2dm-4011,mvc-6067,bottom-up,VCl5,Cl5 V1,AB5,Cl-V,2,mvc-6067_sub_round2highcri2-relax,51,Pmma,Cl|V,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.09989999999999988,-4.8015,-4.9014,False,False,,,-37.57321754,-3.131101461666667,,-3.131101461666667,0.0,0.0,,,False,3.16577328,12.21938457,23.595189,90.0,90.0,90.0,912.7515998386792,
1.5274,2dm-2477,2dm-5268,mp-685136,bottom-up,SbF3,F3 Sb1,AB3,F-Sb,2,mp-685136_sub_round2highcri2-relax,187,P-6m2,F|Sb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.5274,-5.4227,-6.9501,False,False,-17.00103695,-4.2502592375,-13.54163185,-3.3854079625,-4.2502592375,-3.3854079625,0.0,0.0,0.51215946125,0.5544301450000004,False,4.13340216,4.133401627725668,24.623946,90.0,90.0,120.00000425980711,364.3372125979188,
0.0,2dm-2478,2dm-4937,mp-557058,bottom-up,CdS,Cd1 S1,AB,Cd-S,2,mp-557058_sub_round2highcri2-relax,156,P3m1,Cd|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-71.17318744,-2.965549476666667,-43.69258422,-1.8205243425,-2.965549476666667,-1.8205243425,1.0763165,1.0763165,,0.196415398333333,False,4.15520311,4.155202955624604,56.585656,90.0,90.0,120.00000130859898,846.0995801701888,
0.0,2dm-2479,2dm-3098,mp-1001825,bottom-up,SrLi,Li1 Sr1,AB,Li-Sr,2,mp-1001825_sub_round2highcri2-static,11,P2_1/m,Li|Sr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-5.96553104,-1.49138276,-1.54195457,-0.3854886425,-1.49138276,-0.3854886425,-1.75e-05,-1.75e-05,0.2955500825,0.3056110508333332,False,4.02898266720372,4.031265,26.06608084422378,90.0,99.31638850761526,90.0,417.77821070356885,
0.0,2dm-2480,2dm-3804,mp-990084,bottom-up,K2Cl,Cl1 K2,AB2,Cl-K,2,mp-990084_sub_round2highcri2-static,164,P-3m1,Cl|K,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-7.34901287,-2.4496709566666666,-4.1501373,-1.3833791,-2.4496709566666666,-1.3833791,-2.14e-05,-2.14e-05,0.16106039000000005,0.20613046333333385,False,4.406336,4.406335574816108,23.407847,90.0,90.0,119.99998817736562,393.5929701705081,
0.19150000000000006,2dm-2481,2dm-4024,mp-684617,bottom-up,As2O3,As2 O3,A2B3,As-O,2,mp-684617_sub_round2highcri2-relax,1,P1,As|O,1,P1,1,triclinic,spglib,P 1,0.19150000000000006,-0.429,-0.6205,False,False,-87.87266055,-5.858177370000001,-82.07874158,-5.471916105333333,-5.858177370000001,-5.471916105333333,0.0,0.0,0.013476229333333478,0.1860376689999983,False,3.8889114220306245,2.9147537896830262,38.45926762483449,89.99924410196911,96.95734204146062,89.05016202301918,432.673847270184,
2.9286000000000003,2dm-2482,2dm-5342,mp-608439,bottom-up,C2O3,C2 O3,A2B3,C-O,2,mp-608439_sub_round2highcri2-static,11,P2_1/m,C|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.9286000000000003,-4.1225,-7.0511,False,False,-69.57007221,-6.9570072210000005,-65.76442415,-6.576442415,-6.9570072210000005,-6.576442415,-0.0,-0.0,,0.8779543179999996,False,4.6859351112435395,6.401895,25.956298729525383,90.0,105.30249605985668,90.0,751.0528357872112,
0.0,2dm-2483,2dm-4910,mp-978259,bottom-up,Be2Sb,Be2 Sb1,AB2,Be-Sb,2,mp-978259_sub_round2highcri2-static,115,P-4m2,Be|Sb,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-5.85231327,-1.95077109,,-1.95077109,0.9134468,0.9134468,0.785408901666667,,False,4.226731,4.223531,22.957399,90.0,90.0,90.0,409.82927484022855,
0.22020000000000017,2dm-2484,2dm-5151,mvc-15178,bottom-up,Br4N,Br4 N1,AB4,Br-N,2,mvc-15178_sub_round2highcri2-static,1,P1,Br|N,1,P1,1,triclinic,spglib,P 1,0.22020000000000017,-3.755,-3.9752,False,False,-23.57455744,-2.357455744,-20.46153289,-2.0461532890000003,-2.357455744,-2.0461532890000003,-0.0,-0.0,0.08350275299999943,0.5362505175240004,False,5.127546435208753,7.2998557849022605,22.48119882075411,83.64303082093753,95.28089193936903,76.27959011217658,806.3192085684441,
0.0,2dm-2485,2dm-4910,mp-978259,bottom-up,Ca2Bi,Bi1 Ca2,AB2,Bi-Ca,2,mp-978259_sub_round2highcri2-relax,25,Pmm2,Bi|Ca,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,,,-2.2407527,-0.7469175666666666,,-0.7469175666666666,0.2689673,0.2689673,0.70103097,,False,4.97349648,5.26665744,22.957399,90.0,90.0,90.0,601.3392735926412,
0.0,2dm-2487,2dm-4098,mp-32580,bottom-up,Al2Se3,Al2 Se3,A2B3,Al-Se,2,mp-32580_sub_round2highcri2-static,1,P1,Al|Se,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-42.47433386,-4.247433386,-39.46593121,-3.9465931210000003,-4.247433386,-3.9465931210000003,0.0,0.0,0.15797415199999953,0.18729787200000025,False,3.8571316329714493,6.832616667480256,29.436694217387743,82.61448678706468,85.47505851584003,73.97214117473635,738.6740120985417,
1.1698999999999993,2dm-2488,2dm-5268,mp-685136,bottom-up,AsCl3,As1 Cl3,AB3,As-Cl,2,mp-685136_sub_round2highcri2-relax,187,P-6m2,As|Cl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.1698999999999993,-4.3859,-5.5558,True,False,-11.37145215,-2.8428630375,-9.98655466,-2.496638665,-2.8428630375,-2.496638665,0.0,0.0,-0.07397561124999985,0.4219017062499999,False,4.60074429,4.60074357609808,24.623946,90.0,90.0,120.00000506111422,451.3821531221617,
0.0,2dm-2489,2dm-3183,mp-1008682,bottom-up,TiSe2,Se2 Ti1,AB2,Se-Ti,2,mp-1008682_sub_round2highcri2-relax,123,P4/mmm,Se|Ti,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-17.161421,-5.720473666666667,-14.64731379,-4.88243793,-5.720473666666667,-4.88243793,1.22e-05,1.22e-05,0.08607839999999989,0.35215014,False,3.14401771,3.14401771,22.61712,90.0,90.0,90.0,223.56677894075315,
0.0,2dm-2490,2dm-4374,mp-850099,bottom-up,CuSe2,Cu1 Se2,AB2,Cu-Se,2,mp-850099_sub_round2highcri2-static,25,Pmm2,Cu|Se,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-21.87412885,-3.645688141666667,-14.04663524,-2.3411058733333334,-3.645688141666667,-2.3411058733333334,-5e-07,-5e-07,-0.11108674666666696,0.1334280066666662,False,2.998784,5.579457685888566,22.83036817625213,90.02481958898882,90.0,90.0,381.9882883532956,
2.0091,2dm-2491,2dm-5268,mp-685136,bottom-up,AsF3,As1 F3,AB3,As-F,2,mp-685136_sub_round2highcri2-static,187,P-6m2,As|F,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,2.0091,-5.3978,-7.4069,False,False,-16.69637843,-4.1740946075,-13.55037638,-3.387594095,-4.1740946075,-3.387594095,-0.0,-0.0,0.20208733624999997,0.5504045450000001,False,3.916455,3.9164547972605277,24.623946,90.0,90.0,120.00001015875469,327.0954451727263,
0.0,2dm-2492,2dm-4910,mp-978259,bottom-up,Ba2Sb,Ba2 Sb1,AB2,Ba-Sb,2,mp-978259_sub_round2highcri2-relax,115,P-4m2,Ba|Sb,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-5.25399879,-1.75133293,,-1.75133293,0.7218859,0.7218859,0.6047849816666664,,False,5.31111502,5.32456254,22.957399,90.0,90.0,90.0,649.220644676617,
5.6205,2dm-2493,2dm-4672,mp-570782,bottom-up,CaCl2,Ca1 Cl2,AB2,Ca-Cl,2,mp-570782_sub_round2highcri2-static,2,P-1,Ca|Cl,2,P-1,-1,triclinic,spglib,-P 1,5.6205,-1.2605,-6.881,False,False,-24.53492901,-4.0891548349999995,-19.75241678,-3.2920694633333336,-4.0891548349999995,-3.2920694633333336,-0.0,-0.0,0.16187286333333306,0.2058035483333338,False,8.00431793959048,8.052954242452454,23.514063968069536,81.74894038307879,89.55803613027253,64.02025513645262,1345.8207791996208,
0.0,2dm-2494,2dm-5369,mvc-6083,bottom-up,PBr5,Br5 P1,AB5,Br-P,2,mvc-6083_sub_round2highcri2-relax,51,Pmma,Br|P,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,,,-23.09842558,-1.9248687983333335,,-1.9248687983333335,9.6e-06,9.6e-06,0.14129766249999975,,False,3.71755142,14.60959485,23.858436,90.0,90.0,90.0,1295.7974692715732,
0.0,2dm-2495,2dm-3899,mp-570286,bottom-up,PSe,P1 Se1,AB,P-Se,2,mp-570286_sub_round2highcri2-static,12,C2/m,P|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-16.4812807,-4.120320175,-15.88414297,-3.9710357425,-4.120320175,-3.9710357425,-1.5e-06,-1.5e-06,0.006179692500000389,0.40668003625000004,False,4.06508222028571,4.065082628710762,23.278989073951667,88.37180832351369,88.37180649125655,90.71012335967374,384.33874092148295,
0.0,2dm-2496,2dm-3342,mp-1008902,bottom-up,LuN2,Lu1 N2,AB2,Lu-N,2,mp-1008902_sub_round2highcri2-static,21,C222,Lu|N,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-18.29599826,-6.098666086666667,-16.20410233,-5.401367443333334,-6.098666086666667,-5.401367443333334,2.8234747,2.8234747,,2.0900003858733323,False,3.574783,3.7491138927912018,25.031709,90.0,90.0,118.47338756414666,294.90136856523554,
0.8815000000000004,2dm-2497,2dm-5268,mp-685136,bottom-up,BiI3,Bi1 I3,AB3,Bi-I,2,mp-685136_sub_round2highcri2-relax,187,P-6m2,Bi|I,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.8815000000000004,-3.4895,-4.371,True,False,-8.96983394,-2.242458485,-5.82403497,-1.4560087425,-2.242458485,-1.4560087425,-0.0,-0.0,0.12788789625000008,0.35441500000000037,False,5.52656029,5.526559273459808,24.623946,90.0,90.0,120.00000614445183,651.325376712088,
0.0,2dm-2498,2dm-4660,mvc-14624,bottom-up,CrAs,As1 Cr1,AB,As-Cr,2,mvc-14624_sub_round2highcri2-static,12,C2/m,As|Cr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-27.63406983,-6.9085174575,-22.36441514,-5.591103785,-6.9085174575,-5.591103785,6e-07,6e-07,0.17209921750000046,0.4319292287499996,False,3.118800323161135,3.1178439156093107,23.71538783726804,91.59022749787796,91.54640543223078,89.59215226692203,230.42938106757393,
4.480300000000001,2dm-2499,2dm-5264,mp-985587,bottom-up,B2O3,B2 O3,A2B3,B-O,2,mp-985587_sub_round2highcri2-relax,150,P321,B|O,150,P321,32,trigonal,spglib,"P 3 2""",4.480300000000001,-0.1591,-4.6394,False,False,-119.79170411,-7.986113607333333,-115.91398145,-7.727598763333333,-7.986113607333333,-7.727598763333333,-0.0,-0.0,0.0029108180000001482,0.03850446799999929,False,4.39440605,4.394406187735037,24.184471,90.0,90.0,119.99999903845007,404.4525795545939,
0.0,2dm-2500,2dm-4660,mvc-14624,bottom-up,MoP,Mo1 P1,AB,Mo-P,2,mvc-14624_sub_round2highcri2-static,12,C2/m,Mo|P,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-32.30590722,-8.076476805,-28.28628188,-7.07157047,-8.076476805,-7.07157047,-2e-07,-2e-07,0.5152021099999997,0.7095761249999999,False,3.1849253286408463,3.1847452723784677,23.631586521978463,86.73371692555668,86.6955776447657,89.55659033924617,238.90968141367574,
0.0,2dm-2501,2dm-4068,mvc-13455,bottom-up,MoAs2,As2 Mo1,AB2,As-Mo,2,mvc-13455_sub_round2highcri2-relax,2,P-1,As|Mo,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-38.39074685,-6.398457808333333,-33.08321755,-5.5138695916666665,-6.398457808333333,-5.5138695916666665,-4e-07,-4e-07,,0.5741833533333329,False,4.464438779918853,6.193120660308816,22.583141775298337,72.65607534920744,75.97584439690716,80.71300138788168,575.5574945940573,
0.0,2dm-2502,2dm-4910,mp-978259,bottom-up,Sr2N,N1 Sr2,AB2,N-Sr,2,mp-978259_sub_round2highcri2-relax,115,P-4m2,N|Sr,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-9.360771,-3.120257,,-3.120257,0.0001764,0.0001764,0.4132211083333335,,False,4.00577223,4.01935397,22.957399,90.0,90.0,90.0,369.6282774938441,
0.32310000000000016,2dm-2503,2dm-5221,mvc-13836,bottom-up,VF5,F5 V1,AB5,F-V,2,mvc-13836_sub_round2highcri2-static,47,Pmmm,F|V,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.32310000000000016,-6.7027,-7.0258,False,False,-28.39660031,-4.732766718333333,-21.55274581,-3.592124301666667,-4.732766718333333,-3.592124301666667,-1.12e-05,-1.12e-05,0.04811580666666648,0.5109722308333344,True,3.554511,4.444638,23.745806,90.0,90.0,90.0,375.1484642524351,
2.4228,2dm-2504,2dm-5601,mp-560607,bottom-up,Bi2O3,Bi2 O3,A2B3,Bi-O,2,mp-560607_sub_round2highcri2-relax,59,Pmmn,Bi|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.4228,-1.1671,-3.5899,False,False,-54.89878149,-5.489878149,-44.05099836,-4.405099836,-5.489878149,-4.405099836,0.0,0.0,0.27786753700000055,0.2629984384999995,False,3.62433129,12.76022787,21.157874,90.0,90.0,90.0,978.4944010288667,
5.334499999999999,2dm-2505,2dm-5328,mp-571387,bottom-up,SrF2,F2 Sr1,AB2,F-Sr,2,mp-571387_sub_round2highcri2-static,51,Pmma,F|Sr,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,5.334499999999999,-1.6504,-6.9849,True,False,-31.90354684,-5.3172578066666665,-25.8038048,-4.300634133333333,-5.3172578066666665,-4.300634133333333,0.0,0.0,0.30984447500000023,0.4447150933333326,False,3.643614,6.800237,23.548695,90.0,90.0,90.0,583.4763476874477,
0.0,2dm-2506,2dm-4910,mp-978259,bottom-up,Be2As,As1 Be2,AB2,As-Be,2,mp-978259_sub_round2highcri2-relax,115,P-4m2,As|Be,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-7.73942842,-2.5798094733333334,,-2.5798094733333334,0.6736662,0.6736662,0.7431160316666667,,False,3.91212408,3.91373016,22.957399,90.0,90.0,90.0,351.5006902099754,
0.9468000000000001,2dm-2507,2dm-4906,mp-995181,bottom-up,SnC,C1 Sn1,AB,C-Sn,2,mp-995181_sub_round2highcri2-relax,187,P-6m2,C|Sn,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.9468000000000001,-1.9588,-2.9056,False,False,-10.58745119,-5.293725595,-8.24046992,-4.12023496,-5.293725595,-4.12023496,-0.0,-0.0,,1.3230841187499998,False,3.5934670700000026,3.59346676137049,20.769747,90.0,90.0,119.9999992985034,232.26787285447716,
0.0,2dm-2508,2dm-3098,mp-1001825,bottom-up,LiMg,Li1 Mg1,AB,Li-Mg,2,mp-1001825_sub_round2highcri2-relax,11,P2_1/m,Li|Mg,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-5.85326202,-1.463315505,-0.63275958,-0.158189895,-1.463315505,-0.158189895,-3.28e-05,-3.28e-05,0.34751042249999997,0.35602873,False,3.0049451830973983,2.9457203,25.88572552913893,90.0,98.80965620584796,90.0,226.43022015304106,
0.0,2dm-2509,2dm-4274,mp-543057,bottom-up,ReO2,O2 Re1,AB2,O-Re,2,mp-543057_sub_round2highcri2-relax,59,Pmmn,O|Re,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-49.81263679,-8.302106131666667,-44.02344086,-7.337240143333333,-8.302106131666667,-7.337240143333333,2.074268,2.074268,,0.5832672955555562,False,3.16226209,4.02912252,24.184989,90.0,90.0,90.0,308.1443646296928,
0.33060000000000045,2dm-2510,2dm-5108,mp-656850,bottom-up,Hf2O7,Hf2 O7,A2B7,Hf-O,2,mp-656850_sub_round2highcri2-relax,1,P1,Hf|O,1,P1,1,triclinic,spglib,P 1,0.33060000000000045,-4.901,-5.2316,False,False,-144.14101145,-8.007833969444444,-129.26810172,-7.181561206666667,-8.007833969444444,-7.181561206666667,3.9794249,3.9794249,,0.18953996624999725,False,6.530074663450317,6.521082651312275,30.930836894249985,85.9334701905215,85.31155465937509,59.94507177160216,1135.5374949803959,
0.0,2dm-6443,2dm-3912,mvc-13111,bottom-up,RuO2,O2 Ru1,AB2,O-Ru,2,mvc-13111_sub_round2highcri2-relax,164,P-3m1,O|Ru,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-21.31074482,-7.103581606666666,-18.04664566,-6.015548553333333,-7.103581606666666,-6.015548553333333,1.46784,1.46784,,0.2802296766666661,False,3.06085367,3.060853636767503,21.943227,90.0,90.0,120.00000025108186,178.03945548102882,
0.0,2dm-2512,2dm-4910,mp-978259,bottom-up,Ca2P,Ca2 P1,AB2,Ca-P,2,mp-978259_sub_round2highcri2-static,115,P-4m2,Ca|P,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-6.75805052,-2.2526835066666666,,-2.2526835066666666,0.187786,0.187786,,,False,4.534766,4.536819,22.957399,90.0,90.0,90.0,472.312040687127,
0.0,2dm-2513,2dm-4209,mp-569655,bottom-up,AlBi,Al1 Bi1,AB,Al-Bi,2,mp-569655_sub_round2highcri2-static,11,P2_1/m,Al|Bi,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-29.62347155,-3.70293394375,-19.93682884,-2.492103605,-3.70293394375,-2.492103605,-8e-07,-8e-07,0.11914242249999996,0.12024011374999999,False,4.305727,8.681904305163584,19.480598257708053,114.04050221619657,90.0,90.0,665.0543243939718,
0.1593,2dm-2514,2dm-5213,mp-684670,bottom-up,PdCl2,Cl2 Pd1,AB2,Cl-Pd,2,mp-684670_sub_round2highcri2-static,2,P-1,Cl|Pd,2,P-1,-1,triclinic,spglib,-P 1,0.1593,-4.8084,-4.9677,False,False,-19.0644277,-3.1774046166666667,-13.6487357,-2.2747892833333334,-3.1774046166666667,-2.2747892833333334,0.0,0.0,0.0663388033333332,0.2563126944444445,False,4.6177485216213325,4.604799351394478,24.86692883884043,84.89041739019609,82.95753041889604,79.73985201822843,515.1598616280468,
0.0,2dm-2515,2dm-4660,mvc-14624,bottom-up,CrN,Cr1 N1,AB,Cr-N,2,mvc-14624_sub_round2highcri2-relax,139,I4/mmm,Cr|N,139,I4/mmm,4/mmm,tetragonal,spglib,-I 4 2,0.0,,,False,True,-36.67433275,-9.1685831875,-31.81398414,-7.953496035,-9.1685831875,-7.953496035,5.4e-06,5.4e-06,0.07424485250000057,0.2904420124999998,False,2.650882686447591,2.6508614975793563,23.77031450411989,92.26060556071992,92.22731743562534,89.90054576266823,166.78082245138563,
3.3129,2dm-2516,2dm-4316,mp-635425,bottom-up,AlCl3,Al1 Cl3,AB3,Al-Cl,2,mp-635425_sub_round2highcri2-relax,51,Pmma,Al|Cl,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,3.3129,-1.6076,-4.9205,True,False,-29.70106855,-3.71263356875,-27.05371103,-3.38171387875,-3.71263356875,-3.38171387875,0.0,0.0,0.07829414250000033,0.11449343499999998,False,4.704974756630704,6.75689413843172,22.97051509133819,74.08498028542913,89.44744497285163,90.02038542274363,702.2288386515742,
3.0682,2dm-2517,2dm-5601,mp-560607,bottom-up,As2O3,As2 O3,A2B3,As-O,2,mp-560607_sub_round2highcri2-static,59,Pmmn,As|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,3.0682,-2.2717,-5.3399,False,False,-58.41139813,-5.841139813,-53.77360791,-5.377360791,-5.841139813,-5.377360791,-0.0,-0.0,0.11869806300000008,0.20307522599999928,False,2.896384,13.583158,21.157874,90.0,90.0,90.0,832.393956973989,
0.0,2dm-2518,,mp-977242,bottom-up,Cd3Sb,Cd3 Sb1,AB3,Cd-Sb,2,mp-977242_sub_round2highcri2-relax,191,P6/mmm,Cd|Sb,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-5.7138664,-1.4284666,2.1985063,0.549626575,-1.4284666,0.549626575,4.3e-06,4.3e-06,0.3238841575,0.31228577968750026,False,5.95686742,5.9568670885756605,20.0,90.0,90.0,120.00000184046897,614.6055301390785,
0.0,2dm-2519,2dm-3526,mp-28677,bottom-up,SN,N1 S1,AB,N-S,2,mp-28677_sub_round2highcri2-static,26,Pmc2_1,N|S,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,False,-113.24800539,-5.6624002695,-109.85779662,-5.492889831,-5.6624002695,-5.492889831,-0.0,-0.0,,0.15058264646749997,False,4.489814,13.000103,23.134393,90.0,90.0,90.0,1350.309278967248,
0.0015999999999998238,2dm-2520,2dm-4341,mp-554799,bottom-up,VCl4,Cl4 V1,AB4,Cl-V,2,mp-554799_sub_round2highcri2-relax,1,P1,Cl|V,1,P1,1,triclinic,spglib,P 1,0.0015999999999998238,-4.271,-4.2726,False,True,-43.77677108,-4.377677108,-36.63594896,-3.663594896,-4.377677108,-3.663594896,1.974113,1.974113,,0.05628898949999961,False,6.813592374067789,5.98696181392288,22.58685397022386,94.97436293093794,84.40793528639325,92.41437142749723,913.0133333486333,
1.9172,2dm-2521,2dm-3455,mp-27922,bottom-up,SnI2,I2 Sn1,AB2,I-Sn,2,mp-27922_sub_round2highcri2-relax,187,P-6m2,I|Sn,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.9172,-1.2693,-3.1865,False,False,-8.36519035,-2.7883967833333334,-5.42352791,-1.8078426366666667,-2.7883967833333334,-1.8078426366666667,0.0,0.0,0.16698499999999972,0.056141131111111076,False,4.35224866,4.352249654736146,23.838,90.0,90.0,120.00000091134972,391.0460855700959,
0.1711999999999998,2dm-6444,2dm-4065,mp-862998,bottom-up,Ge2O5,Ge2 O5,A2B5,Ge-O,2,mp-862998_sub_round2highcri2-relax,30,Pnc2,Ge|O,30,Pnc2,mm2,orthorhombic,spglib,P 2 -2bc,0.1711999999999998,-5.816,-5.9872,True,False,-80.28946927,-5.734962090714285,-65.10450167,-4.650321547857144,-5.734962090714285,-4.650321547857144,4.0009458,4.0009458,,0.40439116339285697,False,4.56493691,5.62821283,24.876722,90.0,90.0,90.0,639.1435999400658,
2.5951,2dm-2523,2dm-5765,mvc-9819,bottom-up,PO2,O2 P1,AB2,O-P,2,mvc-9819_sub_round2highcri2-relax,1,P1,O|P,1,P1,1,triclinic,spglib,P 1,2.5951,0.1861,-2.409,False,False,,,-228.16365709,-6.337879363611111,,-6.337879363611111,0.0011223,0.0011223,0.008084493888888211,,False,5.165990419712846,6.770484072409558,33.303979476333964,97.99903920699658,84.10479066973312,70.14698839702217,1070.80224123379,
0.18999999999999995,2dm-2524,2dm-4098,mp-32580,bottom-up,In2S3,In2 S3,A2B3,In-S,2,mp-32580_sub_round2highcri2-relax,1,P1,In|S,1,P1,1,triclinic,spglib,P 1,0.18999999999999995,-2.1382,-2.3282,False,False,-39.25578027,-3.9255780270000002,-29.85511582,-2.985511582,-3.9255780270000002,-2.985511582,-0.0,-0.0,0.1524693690000003,0.19715026074999997,False,3.997750998599089,6.939448228006307,29.44497771270921,82.77766628374202,84.40714128418675,75.67541456681103,783.3185785345227,
1.4072,2dm-2525,2dm-5216,mvc-15384,bottom-up,BiN,Bi1 N1,AB,Bi-N,2,mvc-15384_sub_round2highcri2-static,1,P1,Bi|N,1,P1,1,triclinic,spglib,P 1,1.4072,0.0243,-1.3829,False,False,-21.95559655,-5.4888991375,-18.09669812,-4.52417453,-5.4888991375,-4.52417453,-0.0,-0.0,,0.4364594238100006,False,3.5190171786676463,3.7110362633697074,22.479763344473646,91.32107124582834,91.56982642025457,90.00186781909444,293.37948561940806,
0.15580000000000016,2dm-2526,2dm-5407,mp-32554,bottom-up,Nb2F5,F5 Nb2,A2B5,F-Nb,2,mp-32554_sub_round2highcri2-static,1,P1,F|Nb,1,P1,1,triclinic,spglib,P 1,0.15580000000000016,-3.5776,-3.7334,False,False,-45.33839707,-6.476913867142857,-37.1543735,-5.307767642857143,-6.476913867142857,-5.307767642857143,1.0096828,1.0096828,,0.4450423980952394,False,4.972393033925718,4.975804485454086,24.92823859993327,81.3107703390564,82.50127702298178,67.63993340907602,562.043310304462,
0.0,2dm-2527,2dm-4910,mp-978259,bottom-up,Ba2As,As1 Ba2,AB2,As-Ba,2,mp-978259_sub_round2highcri2-static,115,P-4m2,As|Ba,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-6.6289825,-2.2096608333333334,,-2.2096608333333334,0.5778605,0.5778605,0.5612907699999998,,False,5.075656,5.086815,22.957399,90.0,90.0,90.0,592.7353187977747,
4.22,2dm-2528,2dm-4672,mp-570782,bottom-up,SrI2,I2 Sr1,AB2,I-Sr,2,mp-570782_sub_round2highcri2-relax,2,P-1,I|Sr,2,P-1,-1,triclinic,spglib,-P 1,4.22,-1.3194,-5.5394,False,False,-18.5380052,-3.0896675333333334,-13.77219265,-2.2953654416666667,-3.0896675333333334,-2.2953654416666667,0.0,0.0,0.1516037783333335,0.1988976225000001,False,9.50222048486744,9.570025754160055,23.514411088122582,82.22829531284845,88.57570560030054,65.1382329039713,1921.1102164120525,
0.0,2dm-2529,2dm-4903,mp-581693,bottom-up,SbTe,Sb1 Te1,AB,Sb-Te,2,mp-581693_sub_round2highcri2-relax,7,Pc,Sb|Te,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-85.02362995,-3.5426512479166665,-72.48655113,-3.0202729637499997,-3.5426512479166665,-3.0202729637499997,-0.0001117,-0.0001117,0.009200698333333701,1.0463416379166666,False,6.355839634316004,19.664584054385244,23.120845,90.0,90.0,100.53575785798641,2841.039021188967,
0.0,2dm-2530,2dm-5161,mvc-6945,bottom-up,NO2,N1 O2,AB2,N-O,2,mvc-6945_sub_round2highcri2-static,1,P1,N|O,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,,,-16.64215183,-5.547383943333333,,-5.547383943333333,-3.38e-05,-3.38e-05,,,False,3.0863161890490094,3.4044120099769066,22.474507394609923,105.53685423995721,76.3771349523714,116.76767577421555,201.3124289046581,
0.048900000000000166,2dm-2531,2dm-4068,mvc-13455,bottom-up,P2W,P2 W1,AB2,P-W,2,mvc-13455_sub_round2highcri2-relax,2,P-1,P|W,2,P-1,-1,triclinic,spglib,-P 1,0.048900000000000166,-3.1544,-3.2033,False,True,-45.80135069,-7.633558448333333,-41.97521484,-6.99586914,-7.633558448333333,-6.99586914,-1e-07,-1e-07,,0.6732373883333347,False,4.283928597068578,6.065085483284671,22.584209343633947,75.14684384955812,78.51753667526243,79.79780226826433,550.8862609159944,
0.0,2dm-2532,2dm-3782,mp-568128,bottom-up,InTe,In1 Te1,AB,In-Te,2,mp-568128_sub_round2highcri2-relax,156,P3m1,In|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,,,-2.80973363,-1.404866815,,-1.404866815,-0.0087744,-0.0087744,0.33241123249999993,,False,4.4937545,4.493754521329653,21.250951,90.0,90.0,119.99999984298668,371.6444825238614,
0.0,2dm-2533,2dm-5191,mp-684588,bottom-up,As4Pb3,As4 Pb3,A3B4,As-Pb,2,mp-684588_sub_round2highcri2-static,5,C2,As|Pb,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-28.68572579,-4.097960827142857,-21.24972311,-3.03567473,-4.097960827142857,-3.03567473,-4e-07,-4e-07,0.10552589857142847,0.15596244999999964,False,4.7475908070139115,4.747590563134736,27.856293617088024,88.92277534075079,88.92277610761796,68.15754336069126,582.6454914852042,
0.0,2dm-2534,2dm-5628,mp-608366,bottom-up,AuN6,Au1 N6,AB6,Au-N,2,mp-608366_sub_round2highcri2-static,31,Pmn2_1,Au|N,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.0,,,False,True,-95.04702401,-6.789073143571429,-87.92955161,-6.280682257857143,-6.789073143571429,-6.280682257857143,-1.19e-05,-1.19e-05,0.06101617857142827,0.49501937153142883,False,3.514579,9.5222,29.060994,90.0,90.0,90.0,972.5704576344369,
0.0,2dm-6445,2dm-5153,mvc-13223,bottom-up,TaO2,O2 Ta1,AB2,O-Ta,2,mvc-13223_sub_round2highcri2-static,166,R-3m,O|Ta,166,R-3m,2/m,trigonal,spglib,"-R 3 2""",0.0,,,False,True,-57.35938485,-9.559897475,-52.10813823,-8.684689705,-9.559897475,-8.684689705,8.1e-06,8.1e-06,,0.3453921136666658,False,3.0555016528748595,5.27314057032543,21.957339555908177,80.92007283849622,89.65514469697133,89.70731129131735,349.33605426081743,
0.0,2dm-6446,2dm-3223,mp-1067644,bottom-up,NiAs,As1 Ni1,AB,As-Ni,2,mp-1067644_sub_round2highcri2-relax,187,P-6m2,As|Ni,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-9.23089274,-4.61544637,-5.60466873,-2.802334365,-4.61544637,-2.802334365,-3.21e-05,-3.21e-05,,0.8909774591964288,False,3.84342656,3.8449587831995067,20.0,90.0,90.0,119.98681854011464,255.99328470988442,
0.0,2dm-2537,2dm-4491,mp-997569,bottom-up,TlAs,As1 Tl1,AB,As-Tl,2,mp-997569_sub_round2highcri2-relax,127,P4/mbm,As|Tl,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-23.40342627,-2.92542828375,-12.86239184,-1.60779898,-2.92542828375,-1.60779898,1.7056079,1.7056079,0.01296968374999996,0.5872108712499999,False,9.20783697,9.20783697,20.0,90.0,90.0,90.0,1695.685233321976,
3.3015,2dm-2538,2dm-5328,mp-571387,bottom-up,BeBr2,Be1 Br2,AB2,Be-Br,2,mp-571387_sub_round2highcri2-relax,51,Pmma,Be|Br,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,3.3015,-0.9279,-4.2294,True,False,-18.07030277,-3.0117171283333337,-15.66632806,-2.6110546766666665,-3.0117171283333337,-2.6110546766666665,0.0,0.0,0.06498549833333378,0.36852386666666614,False,3.63389618,5.91692391,23.548695,90.0,90.0,90.0,506.331963975549,
0.29520000000000013,2dm-2539,2dm-4098,mp-32580,bottom-up,In2Se3,In2 Se3,A2B3,In-Se,2,mp-32580_sub_round2highcri2-relax,1,P1,In|Se,1,P1,1,triclinic,spglib,P 1,0.29520000000000013,-1.9191,-2.2143,False,False,-35.55445901,-3.555445901,-24.77102162,-2.477102162,-3.555445901,-2.477102162,0.0,0.0,,0.1607966933333329,False,4.129372563371049,7.134265895191013,29.448938228595196,81.95492660439467,84.339818905329,74.7762184705956,827.1429510044229,
0.10810000000000031,2dm-6447,2dm-3334,mp-1080337,bottom-up,CeS2,Ce1 S2,AB2,Ce-S,2,mp-1080337_sub_round2highcri2-relax,160,R3m,Ce|S,160,R3m,3m,trigonal,spglib,"R 3 -2""",0.10810000000000031,-4.3903,-4.4984,False,False,-18.49384515,-6.164615049999999,-16.74126991,-5.580423303333333,-6.164615049999999,-5.580423303333333,-4.77e-05,-4.77e-05,,0.2770511666666682,False,3.90525336,3.905843103451438,23.42224158654151,99.0625618834809,90.0,119.99500541497967,304.2572130480056,
0.0,2dm-2541,2dm-4350,mp-615366,bottom-up,RuSe2,Ru1 Se2,AB2,Ru-Se,2,mp-615366_sub_round2highcri2-relax,54,Pcca,Ru|Se,54,Pcca,mmm,orthorhombic,spglib,-P 2a 2ac,0.0,,,False,True,-65.71120273,-5.475933560833333,-54.37764156,-4.53147013,-5.475933560833333,-4.53147013,-7e-07,-7e-07,0.0837565333333341,0.3656885283333331,False,5.733894505351318,6.3780047957332355,22.948958984066618,89.82053172564443,90.00316049816192,89.9893769426561,839.2578090175248,
0.0,2dm-2542,2dm-3526,mp-28677,bottom-up,BiSe,Bi1 Se1,AB,Bi-Se,2,mp-28677_sub_round2highcri2-relax,51,Pmma,Bi|Se,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-76.27112154,-3.813556077,-54.98018328,-2.749009164,-3.813556077,-2.749009164,-3.2e-06,-3.2e-06,0.02813070299999998,0.2006184188333333,False,6.03880531,15.69817609,23.134393,90.0,90.0,90.0,2193.0994883883773,
0.0,2dm-2543,2dm-3804,mp-990084,bottom-up,K2F,F1 K2,AB2,F-K,2,mp-990084_sub_round2highcri2-relax,164,P-3m1,F|K,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-8.86778639,-2.9559287966666665,-5.15094471,-1.71698157,-2.9559287966666665,-1.71698157,-6.9e-06,-6.9e-06,0.14403085999999998,0.22325852000000035,False,3.97366958,3.9736692275501286,23.407847,90.0,90.0,119.99999444282385,320.0925681914577,
0.0,2dm-2544,2dm-5369,mvc-6083,bottom-up,Br5N,Br5 N1,AB5,Br-N,2,mvc-6083_sub_round2highcri2-static,51,Pmma,Br|N,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,,,-18.9148696,-1.5762391333333332,,-1.5762391333333332,0.0360087,0.0360087,0.11411805000000008,,False,3.766048,12.202142,23.858436,90.0,90.0,90.0,1096.3870482238392,
0.0,2dm-2545,2dm-3526,mp-28677,bottom-up,SbSe,Sb1 Se1,AB,Sb-Se,2,mp-28677_sub_round2highcri2-static,26,Pmc2_1,Sb|Se,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-76.74474246,-3.837237123,-67.74226352,-3.3871131759999997,-3.837237123,-3.3871131759999997,2.4e-06,2.4e-06,0.20083756650000018,0.18739783450000003,False,6.022814,15.29683,23.134393,90.0,90.0,90.0,2131.3707451981477,
0.0,2dm-2546,2dm-5442,mp-556485,bottom-up,CdSe,Cd1 Se1,AB,Cd-Se,2,mp-556485_sub_round2highcri2-relax,156,P3m1,Cd|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-63.61746867,-2.65072786125,-33.14149415,-1.3808955895833332,-2.65072786125,-1.3808955895833332,1.1406956,1.1406956,,0.17877861875,False,4.35713981,4.357140085000701,56.550342,90.0,90.0,120.00000819125957,929.7557014858467,
1.2773000000000003,2dm-2547,2dm-5172,mp-34260,bottom-up,HfBr4,Br4 Hf1,AB4,Br-Hf,2,mp-34260_sub_round2highcri2-relax,123,P4/mmm,Br|Hf,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,1.2773000000000003,-4.3404,-5.6177,False,False,-22.71689297,-4.543378594,-19.63000357,-3.9260007139999997,-4.543378594,-3.9260007139999997,0.0,0.0,0.0001483180000003692,0,False,5.3162018,5.3162018,23.891423,90.0,90.0,90.0,675.2194345343881,
3.9055,2dm-2548,2dm-3783,mp-684956,bottom-up,B2O3,B2 O3,A2B3,B-O,2,mp-684956_sub_round2highcri2-relax,164,P-3m1,B|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.9055,-0.0795,-3.985,False,False,,,-34.26198733,-6.852397465999999,,-6.852397465999999,-0.0,-0.0,0.013691199000000154,,False,2.4395221900038866,2.439517772927159,24.62923400007586,90.0001450222437,90.00016075632884,119.9999966805931,126.93760806478421,
0.0,2dm-2549,,mp-684654,bottom-up,N2O3,N2 O3,A2B3,N-O,2,mp-684654_sub_round2highcri2-static,1,P1,N|O,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-30.7049666,-6.14099332,-28.20240928,-5.640481856,-6.14099332,-5.640481856,0.8300514,0.8300514,,0.32210358976200126,False,3.773166128979481,3.6395645481477588,24.536104575187725,89.2203570170558,84.81341687659572,50.06363256496772,256.8628030543502,
0.0,2dm-2550,2dm-4910,mp-978259,bottom-up,Ca2N,Ca2 N1,AB2,Ca-N,2,mp-978259_sub_round2highcri2-static,115,P-4m2,Ca|N,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-9.93400798,-3.3113359933333335,,-3.3113359933333335,-4.92e-05,-4.92e-05,,,False,3.801525,3.804175,22.957399,90.0,90.0,90.0,332.0022449892297,
0.0,2dm-2551,2dm-5396,mp-643430,bottom-up,Al2Se3,Al2 Se3,A2B3,Al-Se,2,mp-643430_sub_round2highcri2-relax,1,P1,Al|Se,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-121.61095363,-4.053698454333333,-112.26273445,-3.742091148333333,-4.053698454333333,-3.742091148333333,0.3472917,0.3472917,,0.3810328036666668,False,6.602561277804045,7.8080169387329885,38.33608868856232,108.07848094836102,84.22015814978218,69.80331594794959,1714.7365593614472,
1.7568999999999995,2dm-2552,2dm-5061,mp-705538,bottom-up,WO3,O3 W1,AB3,O-W,2,mp-705538_sub_round2highcri2-relax,7,Pc,O|W,7,Pc,m,monoclinic,spglib,P -2yc,1.7568999999999995,-2.2829,-4.0398,True,False,-111.32994094,-6.95812130875,-98.09359551,-6.130849719375,-6.95812130875,-6.130849719375,-0.0050967,-0.0050967,0.07250403000000016,0.5528914937499998,True,5.42994565,5.499793650632495,25.534073841747727,98.08444577522292,90.0,90.0,754.9606635607299,
1.2403999999999993,2dm-2553,2dm-5151,mvc-15178,bottom-up,AsCl4,As1 Cl4,AB4,As-Cl,2,mvc-15178_sub_round2highcri2-static,1,P1,As|Cl,1,P1,1,triclinic,spglib,P 1,1.2403999999999993,-4.2022,-5.4426,True,False,-29.19166379,-2.919166379,-25.57507254,-2.557507254,-2.919166379,-2.557507254,0.0,0.0,0.06525832300000012,0.03743417599999921,False,6.137935099796184,8.053752034109692,22.548352556647394,89.56603677281588,103.5517513276626,94.01291764005454,1080.9073447586584,
2.1284,2dm-2554,2dm-4098,mp-32580,bottom-up,Al2S3,Al2 S3,A2B3,Al-S,2,mp-32580_sub_round2highcri2-static,1,P1,Al|S,1,P1,1,triclinic,spglib,P 1,2.1284,-1.009,-3.1374,False,False,-49.61471586,-4.961471586,-48.14192828,-4.814192828,-4.961471586,-4.814192828,-0.0,-0.0,0.03750333599999944,0.07445134533333331,False,3.681654120627982,6.864532681091336,29.574457464502622,90.37164617190633,84.94473769096399,74.40805986292774,716.77020318646,
1.0054999999999996,2dm-2555,2dm-5855,mvc-14734,bottom-up,SeO3,O3 Se1,AB3,O-Se,2,mvc-14734_sub_round2highcri2-static,157,P31m,O|Se,157,P31m,3m,trigonal,spglib,P 3 -2,1.0054999999999996,-5.9055,-6.911,True,False,-53.22735257,-4.435612714166667,-46.79118004,-3.8992650033333334,-4.435612714166667,-3.8992650033333334,0.0,0.0,,0.5174953419270834,False,6.127564,6.127562558357606,23.517853,90.0,90.0,119.99999698569859,764.7226016852632,
0.0,2dm-2556,2dm-4593,mp-33154,bottom-up,AuCl2,Au1 Cl2,AB2,Au-Cl,2,mp-33154_sub_round2highcri2-relax,115,P-4m2,Au|Cl,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-6.85188415,-2.283961383333333,-4.3019377,-1.4339792333333332,-2.283961383333333,-1.4339792333333332,0.6675913,0.6675913,0.10583926666666676,0.28483182750000013,False,3.68660087,3.68660087,23.530221,90.0,90.0,90.0,319.7998448010727,
0.0,2dm-2557,2dm-5628,mp-608366,bottom-up,AgN6,Ag1 N6,AB6,Ag-N,2,mp-608366_sub_round2highcri2-static,31,Pmn2_1,Ag|N,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.0,,,False,True,-95.19845757,-6.799889826428571,-87.33065044,-6.237903602857143,-6.799889826428571,-6.237903602857143,-4.1e-06,-4.1e-06,0.06350728964285679,0.4210484972457156,False,3.442492,9.599108,29.060994,90.0,90.0,90.0,960.3162601501543,
3.0274,2dm-2558,2dm-5342,mp-608439,bottom-up,Ge2O3,Ge2 O3,A2B3,Ge-O,2,mp-608439_sub_round2highcri2-static,11,P2_1/m,Ge|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.0274,-1.2992,-4.3266,False,False,-61.56955726,-6.1569557260000005,-48.90575846,-4.890575846,-6.1569557260000005,-4.890575846,0.0,0.0,0.10191265499999957,0.11665412350000093,False,6.267758914060192,3.712503,25.819192005611814,90.0,102.01177407300949,90.0,587.6343281589393,
0.0,2dm-2559,2dm-5442,mp-556485,bottom-up,ZnTe,Te1 Zn1,AB,Te-Zn,2,mp-556485_sub_round2highcri2-relax,156,P3m1,Te|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-62.53387514,-2.6055781308333335,-28.83991098,-1.2016629575,-2.6055781308333335,-1.2016629575,-0.0492618,-0.0492618,,0.07014579916666674,False,4.36818856,4.3681888304165595,56.550342,90.0,90.0,120.00000841215072,934.4769894592278,
1.7561999999999998,2dm-2560,2dm-5123,mvc-671,bottom-up,Mo3O8,Mo3 O8,A3B8,Mo-O,2,mvc-671_sub_round2highcri2-static,2,P-1,Mo|O,2,P-1,-1,triclinic,spglib,-P 1,1.7561999999999998,-3.79,-5.5462,True,False,-77.88754172,-7.080685610909091,-67.802662,-6.163878363636363,-7.080685610909091,-6.163878363636363,2.0007955,2.0007955,0.048949428181818355,0.05820980922077901,True,4.996710593691214,5.376033696430948,25.60136567361855,84.55660580079179,79.4846399573923,76.08602665598234,655.3896185116838,
0.39529999999999976,2dm-2561,2dm-4847,mp-971683,bottom-up,Sn3N4,N4 Sn3,A3B4,N-Sn,2,mp-971683_sub_round2highcri2-relax,156,P3m1,N|Sn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.39529999999999976,-2.1044,-2.4997,True,False,-36.97796537,-5.282566481428572,-29.10114034,-4.157305762857143,-5.282566481428572,-4.157305762857143,0.0,0.0,,0.9800165307828577,False,6.726791750021464,6.726739875351032,20.011135000592034,89.99939419102915,89.99973406774684,120.00033630001572,784.1759132176549,
0.22199999999999998,2dm-2562,2dm-3449,mp-2247,bottom-up,CuN3,Cu1 N3,AB3,Cu-N,2,mp-2247_sub_round2highcri2-static,49,Pccm,Cu|N,49,Pccm,mmm,orthorhombic,spglib,-P 2 2c,0.22199999999999998,-2.8367,-3.0587,False,False,-53.30964789,-6.66370598625,-44.88808988,-5.611011235,-6.66370598625,-5.611011235,0.0,0.0,0.0996882712499998,0.32547122196500045,False,4.980664,5.813847,21.248852,90.0,90.0,90.0,615.2991497285843,
0.0,2dm-2563,2dm-3175,mp-1008600,bottom-up,TiAs2,As2 Ti1,AB2,As-Ti,2,mp-1008600_sub_round2highcri2-static,164,P-3m1,As|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.42028161,-5.806760536666666,-14.92658275,-4.975527583333333,-5.806760536666666,-4.975527583333333,9.45e-05,9.45e-05,0.26663133000000006,0.5655393325000002,False,3.756516,3.756517118582318,21.950498,90.0,90.0,120.00000776172782,268.25361957985075,
0.0,2dm-2564,2dm-4700,mp-978525,bottom-up,WC3,C3 W1,AB3,C-W,2,mp-978525_sub_round2highcri2-static,187,P-6m2,C|W,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-33.26120856,-8.31530214,-31.30138539,-7.8253463475,-8.31530214,-7.8253463475,1.8030908,1.8030908,0.34090068124999995,1.9042419562500008,False,4.214219,4.214218134159764,20.0,90.0,90.0,119.99999894690566,307.60595893560003,
0.0,2dm-2565,2dm-4341,mp-554799,bottom-up,NbBr4,Br4 Nb1,AB4,Br-Nb,2,mp-554799_sub_round2highcri2-static,53,Pmna,Br|Nb,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.0,,,False,True,-41.17114991,-4.117114990999999,-34.99200062,-3.499200062,-4.117114990999999,-3.499200062,1.980126,1.980126,,0.11042460299999934,False,7.413640900977939,6.066145654520751,22.503542878568318,90.33530516816474,90.01849986369302,89.95269401832144,1012.0166795288023,
0.0,2dm-2566,2dm-4209,mp-569655,bottom-up,AlSb,Al1 Sb1,AB,Al-Sb,2,mp-569655_sub_round2highcri2-static,14,P2_1/c,Al|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-27.58924539,-3.44865567375,-22.70358845,-2.83794855625,-3.44865567375,-2.83794855625,-1.9e-06,-1.9e-06,,0.6510396862500003,False,14.632802,4.415875884381037,17.30730509999003,91.35237368631608,90.0,90.0,1118.028349410902,
0.009199999999999875,2dm-2567,2dm-3782,mp-568128,bottom-up,TlSe,Se1 Tl1,AB,Se-Tl,2,mp-568128_sub_round2highcri2-relax,156,P3m1,Se|Tl,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.009199999999999875,-3.8046,-3.8138,False,False,,,-3.14889244,-1.57444622,,-1.57444622,1.0186659,1.0186659,0.4393234112500002,,False,4.507325,4.507325023285089,21.250951,90.0,90.0,119.99999982910828,373.8924990089059,
0.3536999999999999,2dm-2568,2dm-4660,mvc-14624,bottom-up,WN,N1 W1,AB,N-W,2,mvc-14624_sub_round2highcri2-static,12,C2/m,N|W,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.3536999999999999,-1.6183,-1.972,True,False,-42.89988584,-10.72497146,-39.07679617,-9.7691990425,-10.72497146,-9.7691990425,0.0,0.0,,0.12188725249999699,False,2.821775125242088,2.8211139587301326,23.63527979368736,85.69330141115506,85.66854560878102,88.98347578961727,187.06888631744346,
5.271699999999999,2dm-2569,2dm-4316,mp-635425,bottom-up,GaF3,F3 Ga1,AB3,F-Ga,2,mp-635425_sub_round2highcri2-relax,47,Pmmm,F|Ga,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,5.271699999999999,-3.6545,-8.9262,False,False,-37.72581838,-4.7157272975,-27.47096641,-3.43387080125,-4.7157272975,-3.43387080125,0.0,0.0,0.05826943500000015,0.056334374999999604,False,3.8182687999660234,5.906293444778811,22.969776387838895,73.49846026261665,89.30422670965712,90.02324784016078,496.6337849500085,
0.0,2dm-2570,2dm-5442,mp-556485,bottom-up,CdS,Cd1 S1,AB,Cd-S,2,mp-556485_sub_round2highcri2-relax,156,P3m1,Cd|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-71.04697892,-2.9602907883333334,-43.56770919,-1.81532121625,-2.9602907883333334,-1.81532121625,1.6315394,1.6315394,,0.20167408666666642,False,4.19293943,4.192939676679111,56.550342,90.0,90.0,120.00000796767948,860.9997704055279,
2.1959,2dm-2571,2dm-5328,mp-571387,bottom-up,SrI2,I2 Sr1,AB2,I-Sr,2,mp-571387_sub_round2highcri2-relax,51,Pmma,I|Sr,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.1959,-1.709,-3.9049,True,False,-19.0283435,-3.171390583333333,-14.96450794,-2.494084656666667,-3.171390583333333,-2.494084656666667,-0.0,-0.0,0.08502424500000005,0.11717457250000063,False,4.57654938,8.26721271,23.548695,90.0,90.0,90.0,890.9721095377627,
0.0,2dm-2572,2dm-5396,mp-643430,bottom-up,B2S3,B2 S3,A2B3,B-S,2,mp-643430_sub_round2highcri2-static,1,P1,B|S,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-155.6337301,-5.187791003333333,-155.66006959,-5.188668986333334,-5.187791003333333,-5.188668986333334,0.5445031,0.5445031,,0.3893597459166669,False,5.766627827595085,5.669326813011753,37.257996231230166,94.24895122597317,78.69569957973826,65.85873572226505,1073.6571522453953,
0.0,2dm-2573,2dm-4937,mp-557058,bottom-up,CdSe,Cd1 Se1,AB,Cd-Se,2,mp-557058_sub_round2highcri2-relax,156,P3m1,Cd|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-63.66811721,-2.652838217083333,-33.19979988,-1.383324995,-2.652838217083333,-1.383324995,1.2387342,1.2387342,,0.17666826291666693,False,4.33920549,4.339205308595692,56.585656,90.0,90.0,120.00000130669295,922.6933647149152,
0.0,2dm-2574,2dm-5245,mvc-13985,bottom-up,SiI4,I4 Si1,AB4,I-Si,2,mvc-13985_sub_round2highcri2-static,1,P1,I|Si,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-22.25110771,-2.2251107709999998,-18.97626068,-1.8976260679999999,-2.2251107709999998,-1.8976260679999999,-3.7e-06,-3.7e-06,0.47123153000000007,0.4535879527500004,False,6.466812845990365,8.091905716033832,22.69680049220497,78.72185856582976,79.15294774241008,79.9980856949359,1132.3409734155844,
0.0,2dm-2575,2dm-4903,mp-581693,bottom-up,PSe,P1 Se1,AB,P-Se,2,mp-581693_sub_round2highcri2-relax,39,Aem2,P|Se,39,Aem2,mm2,orthorhombic,spglib,A 2 -2c,0.0,,,False,True,-100.65104938,-4.1937937241666665,-97.41501433,-4.058958930416667,-4.1937937241666665,-4.058958930416667,8.7e-06,8.7e-06,-0.0008791441666664568,0.33320648708333334,False,6.057016899734335,17.162220800504624,23.120845,90.0,90.0,101.08027440257861,2358.6518007147665,
0.0,2dm-2576,2dm-3422,mp-1861,bottom-up,Au2S,Au2 S1,AB2,Au-S,2,mp-1861_sub_round2highcri2-relax,191,P6/mmm,Au|S,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-18.93126795,-3.155211325,-11.64939675,-1.9415661249999998,-3.155211325,-1.9415661249999998,-2.5e-06,-2.5e-06,0.17920943833333358,0.47444564166666714,False,4.6312122,4.631211555152235,24.537695,90.0,90.0,119.9999959683693,455.77837330925536,
0.0,2dm-2577,2dm-3140,mp-10128,bottom-up,ThSn2,Sn2 Th1,AB2,Sn-Th,2,mp-10128_sub_round2highcri2-static,123,P4/mmm,Sn|Th,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-15.19490197,-5.064967323333334,-8.79199484,-2.9306649466666665,-5.064967323333334,-2.9306649466666665,-2.3e-06,-2.3e-06,,0.6193965816666678,False,4.128074,4.128074,22.685916,90.0,90.0,90.0,386.5905799802367,
4.8107,2dm-2578,2dm-4672,mp-570782,bottom-up,SrBr2,Br2 Sr1,AB2,Br-Sr,2,mp-570782_sub_round2highcri2-relax,2,P-1,Br|Sr,2,P-1,-1,triclinic,spglib,-P 1,4.8107,-1.4549,-6.2656,False,False,-21.4626747,-3.57711245,-16.95050574,-2.82508429,-3.57711245,-2.82508429,0.0,0.0,0.16356537666666693,0.22640803583333335,False,8.97201238733095,9.042189057699511,23.51687165587023,81.87452708535334,88.79085538537772,63.721386872606985,1691.6490105273554,
6.4019,2dm-6448,2dm-5126,mvc-11686,bottom-up,SiO2,O2 Si1,AB2,O-Si,2,mvc-11686_sub_round2highcri2-relax,164,P-3m1,O|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",6.4019,0.027,-6.3749,False,False,-91.0383941,-7.586532841666667,-86.28374652,-7.190312209999999,-7.586532841666667,-7.190312209999999,-0.0,-0.0,,0.32879417499999875,False,5.41642169,5.416421882030491,22.029164,90.0,90.0,119.99999888828451,559.6978068876159,
0.0,2dm-2580,2dm-3098,mp-1001825,bottom-up,NaMg,Mg1 Na1,AB,Mg-Na,2,mp-1001825_sub_round2highcri2-static,11,P2_1/m,Mg|Na,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-4.43307886,-1.108269715,3.09062922,0.772657305,-1.108269715,0.772657305,-2.09e-05,-2.09e-05,0.26951671749999995,0.35019353250000007,False,3.2234869899282983,3.180284,25.995106302905942,90.0,97.70702270492579,90.0,264.0842588647765,
0.03230000000000022,2dm-2581,2dm-4098,mp-32580,bottom-up,Ga2S3,Ga2 S3,A2B3,Ga-S,2,mp-32580_sub_round2highcri2-relax,1,P1,Ga|S,1,P1,1,triclinic,spglib,P 1,0.03230000000000022,-2.5235,-2.5558,False,False,-41.78735741,-4.178735741,-31.8134357,-3.18134357,-4.178735741,-3.18134357,-0.0001186,-0.0001186,0.2276820909999997,0.17410954799999967,False,3.683033965194857,6.618109528317152,29.436997902726112,83.48474692629239,85.55147167032487,74.11841488395797,684.8606917745881,
2.0404999999999998,2dm-2582,2dm-4491,mp-997569,bottom-up,GaN,Ga1 N1,AB,Ga-N,2,mp-997569_sub_round2highcri2-static,127,P4/mbm,Ga|N,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,2.0404999999999998,-2.2733,-4.3138,False,False,-44.8568724,-5.60710905,-33.84610823,-4.23076352875,-5.60710905,-4.23076352875,-0.0,-0.0,0.0004811775000002072,0.5503449900000001,False,6.32821,6.32821,20.0,90.0,90.0,90.0,800.9248360820002,
0.0,2dm-2583,2dm-4910,mp-978259,bottom-up,Sr2Sb,Sb1 Sr2,AB2,Sb-Sr,2,mp-978259_sub_round2highcri2-relax,25,Pmm2,Sb|Sr,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,,,-4.22242627,-1.4074754233333333,,-1.4074754233333333,0.4610553,0.4610553,0.683575595,,False,5.19899078,5.38473349,22.957399,90.0,90.0,90.0,642.6965119938808,
2.2157999999999998,2dm-2584,2dm-5221,mvc-13836,bottom-up,NbF5,F5 Nb1,AB5,F-Nb,2,mvc-13836_sub_round2highcri2-static,47,Pmmm,F|Nb,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,2.2157999999999998,-5.1985,-7.4143,False,False,-35.44678707,-5.907797845,-29.12684301,-4.854473835,-5.907797845,-4.854473835,-0.0,-0.0,0.05435383833333329,0.33896075041666585,False,3.745528,4.430539,23.745806,90.0,90.0,90.0,394.05471393546304,
2.6401,2dm-2585,2dm-4743,mp-638765,bottom-up,Ga2O3,Ga2 O3,A2B3,Ga-O,2,mp-638765_sub_round2highcri2-relax,8,Cm,Ga|O,8,Cm,m,monoclinic,spglib,C -2y,2.6401,-3.347,-5.9871,False,False,-29.03539185,-5.80707837,-22.49159623,-4.498319245999999,-5.80707837,-4.498319245999999,-0.0,-0.0,-0.11778599499999931,0.2286206119999994,False,3.0177567672329455,5.2660556246766195,23.27647620456777,111.06850773293331,95.42045313022972,89.92217816002731,343.4195352644617,
0.8752000000000004,2dm-2586,2dm-5213,mp-684670,bottom-up,PtF2,F2 Pt1,AB2,F-Pt,2,mp-684670_sub_round2highcri2-static,11,P2_1/m,F|Pt,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.8752000000000004,-5.8062,-6.6814,False,False,-25.13126503,-4.188544171666667,-18.34632929,-3.0577215483333333,-4.188544171666667,-3.0577215483333333,-0.0,-0.0,0.061603864999999924,0.09837025583333325,False,3.5665450150270077,4.120433285220621,24.93295938464261,87.14905280681369,89.93806264318913,89.07938008917145,365.90680590199946,
0.0,2dm-2587,2dm-3526,mp-28677,bottom-up,PS,P1 S1,AB,P-S,2,mp-28677_sub_round2highcri2-static,26,Pmc2_1,P|S,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-92.72766682,-4.636383341,-92.22549209,-4.6112746045,-4.636383341,-4.6112746045,9.2e-06,9.2e-06,0.1425491240000003,0.2913754938046873,False,5.396577,13.691682,23.134393,90.0,90.0,90.0,1709.3590310038944,
0.0,2dm-2588,2dm-3526,mp-28677,bottom-up,TeN,N1 Te1,AB,N-Te,2,mp-28677_sub_round2highcri2-relax,26,Pmc2_1,N|Te,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,False,-95.80105728,-4.790052864,-89.25302948,-4.462651473999999,-4.790052864,-4.462651473999999,3e-07,3e-07,0.09459241500000104,0.75739079481,False,4.61888196,16.90786383,23.134393,90.0,90.0,90.0,1806.690304961295,
0.0,2dm-2589,2dm-4350,mp-615366,bottom-up,OsS2,Os1 S2,AB2,Os-S,2,mp-615366_sub_round2highcri2-relax,13,P2/c,Os|S,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-76.0150414,-6.334586783333333,-66.81289588,-5.567741323333333,-6.334586783333333,-5.567741323333333,6.83e-05,6.83e-05,0.08109769999999994,0.5200974716666664,False,5.509366644770455,6.346305163454342,22.958984084268643,87.08472322820755,89.99163880130712,90.0177393602115,801.701789965511,
2.8133,2dm-2590,2dm-4491,mp-997569,bottom-up,AlN,Al1 N1,AB,Al-N,2,mp-997569_sub_round2highcri2-static,127,P4/mbm,Al|N,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,2.8133,-1.2427,-4.056,False,False,-53.89736063,-6.73717007875,-51.73248909,-6.46656113625,-6.73717007875,-6.46656113625,0.0,0.0,0.0033313662499994123,0.7077485062499997,False,6.165208,6.165208,20.0,90.0,90.0,90.0,760.1957936652799,
3.4674,2dm-2591,2dm-5328,mp-571387,bottom-up,MgBr2,Br2 Mg1,AB2,Br-Mg,2,mp-571387_sub_round2highcri2-relax,51,Pmma,Br|Mg,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,3.4674,-1.1934,-4.6608,True,False,-18.06806438,-3.011344063333333,-13.37307575,-2.2288459583333333,-3.011344063333333,-2.2288459583333333,-0.0,-0.0,0.06826100666666646,0.12066921333333358,False,3.83902415,6.58155224,23.548695,90.0,90.0,90.0,594.9987066620054,
1.4503000000000001,2dm-2592,2dm-4024,mp-684617,bottom-up,P2O3,O3 P2,A2B3,O-P,2,mp-684617_sub_round2highcri2-static,1,P1,O|P,1,P1,1,triclinic,spglib,P 1,1.4503000000000001,-1.5893,-3.0396,False,False,-95.66537555,-6.3776917033333325,-91.20153048,-6.080102032,-6.3776917033333325,-6.080102032,0.0,0.0,,0.3889695113714282,False,3.980738684229348,3.727805165704077,38.379036383877555,87.34734672428658,94.84049668939466,73.15948570094045,541.6587317218438,
0.0,2dm-2593,2dm-4903,mp-581693,bottom-up,AsS,As1 S1,AB,As-S,2,mp-581693_sub_round2highcri2-relax,7,Pc,As|S,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-102.83077035,-4.28461543125,-99.17793912,-4.13241413,-4.28461543125,-4.13241413,-0.0,-0.0,0.20185376875000038,0.24280607624999995,False,5.528925070689295,17.17424080912613,23.120845,90.0,90.0,99.8339182845102,2163.184224417355,
6.2625,2dm-2594,2dm-4672,mp-570782,bottom-up,CaF2,Ca1 F2,AB2,Ca-F,2,mp-570782_sub_round2highcri2-relax,2,P-1,Ca|F,2,P-1,-1,triclinic,spglib,-P 1,6.2625,-1.298,-7.5605,True,False,-33.10863465,-5.5181057749999995,-26.25433271,-4.375722118333333,-5.5181057749999995,-4.375722118333333,0.0,0.0,0.22858121333333337,0.34095953833333326,False,6.791528843159255,6.840421877289536,23.51235955201016,80.78825456492109,89.95019549028802,62.95723138171469,957.1216795230879,
0.0,2dm-2595,2dm-4883,mp-29663,bottom-up,Ge3Ir,Ge3 Ir1,AB3,Ge-Ir,2,mp-29663_sub_round2highcri2-relax,187,P-6m2,Ge|Ir,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-19.70107885,-4.9252697125,-10.71306659,-2.6782666475,-4.9252697125,-2.6782666475,0.3323337,0.3323337,0.66071897,0.9776540187500009,False,4.07113208,4.071132343980868,24.981638,90.0,90.0,120.00000427996976,358.57659334471043,
0.0,2dm-2596,2dm-3804,mp-990084,bottom-up,Na2I,I1 Na2,AB2,I-Na,2,mp-990084_sub_round2highcri2-relax,164,P-3m1,I|Na,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-5.73448388,-1.9114946266666666,-1.78766205,-0.59588735,-1.9114946266666666,-0.59588735,-7.5e-06,-7.5e-06,0.20133395999999992,0.3216505483333332,False,4.29638201,4.2963815745863885,23.407847,90.0,90.0,119.99999367730504,374.194900191657,
0.8736999999999999,2dm-2597,2dm-4491,mp-997569,bottom-up,GaP,Ga1 P1,AB,Ga-P,2,mp-997569_sub_round2highcri2-static,127,P4/mbm,Ga|P,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.8736999999999999,-3.3187,-4.1924,False,False,-32.14773439,-4.01846679875,-21.48358564,-2.685448205,-4.01846679875,-2.685448205,0.0,0.0,0.0023183562499999866,0.6111764112500007,False,7.747659,7.747659,20.0,90.0,90.0,90.0,1200.52439960562,
0.0,2dm-2598,2dm-4491,mp-997569,bottom-up,BiB,B1 Bi1,AB,B-Bi,2,mp-997569_sub_round2highcri2-relax,127,P4/mbm,B|Bi,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-30.16686419,-3.77085802375,-22.09794226,-2.7622427825,-3.77085802375,-2.7622427825,-0.0076925,-0.0076925,-0.005352086249999832,1.517527740416667,False,7.71817731,7.71817731,20.0,90.0,90.0,90.0,1191.4052197719766,
0.0,2dm-2599,2dm-3826,mvc-11038,bottom-up,NO2,N1 O2,AB2,N-O,2,mvc-11038_sub_round2highcri2-static,191,P6/mmm,N|O,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,,,-15.18575473,-5.061918243333333,,-5.061918243333333,0.1677637,0.1677637,0.041412181666666825,,False,2.822561,2.8225616572647265,23.731552,90.0,90.0,120.00000401677384,163.73575602436767,
0.5611999999999999,2dm-2600,2dm-5396,mp-643430,bottom-up,Ga2S3,Ga2 S3,A2B3,Ga-S,2,mp-643430_sub_round2highcri2-relax,1,P1,Ga|S,1,P1,1,triclinic,spglib,P 1,0.5611999999999999,-1.1834,-1.7446,False,False,-120.65572936,-4.021857645333333,-90.69905047,-3.0233016823333334,-4.021857645333333,-3.0233016823333334,-0.0,-0.0,,0.330987643666667,False,6.028155253976253,7.975306344608414,38.9986997675249,111.41906482549582,82.67542683548605,72.66131987037276,1606.1145563991388,
0.0,2dm-2601,2dm-4068,mvc-13455,bottom-up,As2W,As2 W1,AB2,As-W,2,mvc-13455_sub_round2highcri2-static,2,P-1,As|W,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-41.80092308,-6.9668205133333325,-36.842025,-6.1403375,-6.9668205133333325,-6.1403375,-0.0001534,-0.0001534,,0.4584352300000001,False,4.45565397634455,6.1533700301356,22.587610016809148,71.86568605573952,77.60266383995679,79.38155720840224,570.1870520562335,
0.0,2dm-2602,2dm-3899,mp-570286,bottom-up,PS,P1 S1,AB,P-S,2,mp-570286_sub_round2highcri2-static,12,C2/m,P|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-17.63842377,-4.4096059425,-17.65687006,-4.414217515,-4.4096059425,-4.414217515,-0.0,-0.0,0.0020117575000000443,0.5181528923046876,False,3.5591840231263685,3.5591842453038307,23.300764420781803,92.83865412538145,92.83865342232583,89.89645190641855,294.44524067179486,
0.0,2dm-2603,2dm-5245,mvc-13985,bottom-up,GeBr4,Br4 Ge1,AB4,Br-Ge,2,mvc-13985_sub_round2highcri2-relax,2,P-1,Br|Ge,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-24.53579512,-2.453579512,-17.27715847,-1.727715847,-2.453579512,-1.727715847,-1.7e-06,-1.7e-06,,0.4117236845000001,False,5.768929807320551,7.630564134455381,22.65771351749709,82.22638447869444,78.47407432419837,78.59763860049388,953.222355741279,
0.3539000000000003,2dm-2604,2dm-3826,mvc-11038,bottom-up,BiO2,Bi1 O2,AB2,Bi-O,2,mvc-11038_sub_round2highcri2-relax,191,P6/mmm,Bi|O,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.3539000000000003,-6.1248,-6.4787,False,False,,,-8.53283671,-2.844278903333333,,-2.844278903333333,1.0071257,1.0071257,,,False,4.186166310000001,4.186166998500055,23.731552,90.0,90.0,120.00000643792443,360.15526880387915,
4.6768,2dm-2605,2dm-4513,mp-684652,bottom-up,MgCl2,Cl2 Mg1,AB2,Cl-Mg,2,mp-684652_sub_round2highcri2-relax,12,C2/m,Cl|Mg,12,C2/m,2/m,monoclinic,spglib,-C 2y,4.6768,0.0088,-4.668,True,False,-31.67240889,-3.519156543333333,-24.83881548,-2.7598683866666667,-3.519156543333333,-2.7598683866666667,0.0,0.0,,0.1025213900000006,False,3.823835770000005,6.952209607378958,24.833560597473635,79.66204869011224,89.99999774955693,105.96252429840091,623.568344784299,
0.0,2dm-2606,2dm-4377,mp-849098,bottom-up,NbSe2,Nb1 Se2,AB2,Nb-Se,2,mp-849098_sub_round2highcri2-static,47,Pmmm,Nb|Se,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-17.65657779,-5.88552593,-15.20102712,-5.067009039999999,-5.88552593,-5.067009039999999,6.6e-06,6.6e-06,,0.6507210066666671,False,3.2646287695707454,3.548586,23.446308370548252,90.0,90.60951113309683,90.0,271.6057980386816,
0.5243000000000002,2dm-2607,2dm-5108,mp-656850,bottom-up,Zr2O7,O7 Zr2,A2B7,O-Zr,2,mp-656850_sub_round2highcri2-relax,1,P1,O|Zr,1,P1,1,triclinic,spglib,P 1,0.5243000000000002,-5.0939,-5.6182,False,False,-136.11285205,-7.561825113888888,-120.72715063,-6.707063923888889,-7.561825113888888,-6.707063923888889,-4.0122327,-4.0122327,0.14664182777777768,0.1856224668055546,False,6.574672216682608,6.620311883838405,30.914264650140606,86.05083671048351,86.15857546672038,60.668467402868714,1169.4402985014808,
0.0,2dm-2608,2dm-3098,mp-1001825,bottom-up,KMg,K1 Mg1,AB,K-Mg,2,mp-1001825_sub_round2highcri2-relax,11,P2_1/m,K|Mg,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-3.28606355,-0.8215158875,3.3345386,0.83363465,-0.8215158875,0.83363465,2.9e-06,2.9e-06,0.3260934200000001,0.5336194675,False,3.758443816580967,3.59991265,25.90034945322723,90.0,95.24972230430201,90.0,348.9635879948992,
0.3512999999999997,2dm-2609,2dm-4574,mp-628781,bottom-up,GeSe,Ge1 Se1,AB,Ge-Se,2,mp-628781_sub_round2highcri2-relax,57,Pbcm,Ge|Se,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.3512999999999997,-2.9167,-3.268,False,False,-33.69251818,-4.2115647725,-22.64249996,-2.830312495,-4.2115647725,-2.830312495,-0.0,-0.0,0.10545468375000011,0.06529217125000031,False,3.76212508,10.88957039,22.971359,90.0,90.0,90.0,941.088932751845,
0.5420999999999999,2dm-2610,2dm-5216,mvc-15384,bottom-up,SbP,P1 Sb1,AB,P-Sb,2,mvc-15384_sub_round2highcri2-relax,1,P1,P|Sb,1,P1,1,triclinic,spglib,P 1,0.5420999999999999,-0.8072,-1.3493,False,False,-18.46528052,-4.61632013,-17.29001991,-4.3225049775,-4.61632013,-4.3225049775,-0.0,-0.0,0.15552675999999988,0.1501512234523812,False,3.927800252214041,4.396156075265145,22.4793507180624,91.48142691274717,91.73358895580381,89.97207956917201,387.84860471041134,
1.6791999999999998,2dm-2611,2dm-4685,mvc-10495,bottom-up,W4O9,O9 W4,A4B9,O-W,2,mvc-10495_sub_round2highcri2-relax,7,Pc,O|W,7,Pc,m,monoclinic,spglib,P -2yc,1.6791999999999998,-3.2519,-4.9311,True,False,-185.63004925,-7.1396172788461545,-161.27524395,-6.202893998076923,-7.1396172788461545,-6.202893998076923,11.9975179,11.9975179,,0.519381976952662,True,9.10527850945929,9.112774772867251,24.342874564126994,90.10122990113825,89.99630645953746,88.86570576615964,2019.4352864360585,
0.0,2dm-2612,2dm-4350,mp-615366,bottom-up,FeSe2,Fe1 Se2,AB2,Fe-Se,2,mp-615366_sub_round2highcri2-relax,54,Pcca,Fe|Se,54,Pcca,mmm,orthorhombic,spglib,-P 2a 2ac,0.0,,,False,True,-62.49432084,-5.20786007,-48.5733335,-4.047777791666666,-5.20786007,-4.047777791666666,7.9796182,7.9796182,0.08148931000000026,0.28618220500000113,False,5.947063322115962,5.949791898226274,22.94894133957304,89.94169105908864,89.99966184416388,89.99680290546897,812.0200803096529,
0.0,2dm-2613,2dm-4903,mp-581693,bottom-up,TeAs,As1 Te1,AB,As-Te,2,mp-581693_sub_round2highcri2-relax,13,P2/c,As|Te,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-89.3555115,-3.7231463125000004,-80.60610656,-3.3585877733333334,-3.7231463125000004,-3.3585877733333334,2.29e-05,2.29e-05,0.008586495416666562,0.18964981166666606,False,5.995456146493009,18.58395800022369,23.120845,90.0,90.0,100.0793866856483,2536.3493633782,
0.0,2dm-2614,2dm-3004,mp-13152,bottom-up,ZrS,S1 Zr1,AB,S-Zr,2,mp-13152_sub_round2highcri2-static,129,P4/nmm,S|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-29.24185735,-7.3104643375,-25.47463166,-6.368657915,-7.3104643375,-6.368657915,8.8e-06,8.8e-06,,0.4613457424999998,False,4.420169,4.420169,22.865869,90.0,90.0,90.0,446.7509244783232,
0.0,2dm-2615,2dm-4350,mp-615366,bottom-up,RuS2,Ru1 S2,AB2,Ru-S,2,mp-615366_sub_round2highcri2-static,54,Pcca,Ru|S,54,Pcca,mmm,orthorhombic,spglib,-P 2a 2ac,0.0,,,False,True,-70.44778021,-5.870648350833334,-61.03963492,-5.086636243333333,-5.870648350833334,-5.086636243333333,0.0089317,0.0089317,0.08106863166666667,0.5232176958333321,False,5.554649015485768,6.06335804722878,22.948950169875527,89.94326782199332,89.99462443375441,89.97785967593158,772.9162042147974,
0.0,2dm-2616,2dm-5066,mp-699208,bottom-up,B2Te3,B2 Te3,A2B3,B-Te,2,mp-699208_sub_round2highcri2-relax,1,P1,B|Te,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-122.96881727,-4.098960575666667,-115.4996495,-3.849988316666667,-4.098960575666667,-3.849988316666667,0.0,0.0,0.019792791333332893,0.45789913966666607,False,6.934706257542539,6.8755212802877175,38.829248871754,101.69994305106462,94.39688380015895,118.76705732555514,1556.069149237871,
0.0,2dm-2617,2dm-4959,mp-604915,bottom-up,CrS,Cr1 S1,AB,Cr-S,2,mp-604915_sub_round2highcri2-relax,129,P4/nmm,Cr|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-29.41959087,-7.3548977175,-24.49775354,-6.124438385,-7.3548977175,-6.124438385,-0.6931611,-0.6931611,0.0775039624999998,0.11635171562499913,False,3.44516409,3.44516409,23.354627,90.0,90.0,90.0,277.1997020070398,
5.4516,2dm-2618,2dm-4672,mp-570782,bottom-up,SrCl2,Cl2 Sr1,AB2,Cl-Sr,2,mp-570782_sub_round2highcri2-static,2,P-1,Cl|Sr,2,P-1,-1,triclinic,spglib,-P 1,5.4516,-1.2785,-6.7301,False,False,-24.14763512,-4.024605853333333,-19.7202738,-3.2867123,-4.024605853333333,-3.2867123,-0.0,-0.0,0.17902020666666685,0.25619294333333364,False,8.573817860609239,8.635616711728295,23.51970451115343,81.40096211022147,89.28113610284264,63.468014570920744,1537.5955409812473,
1.5097000000000005,2dm-2619,2dm-4242,mp-676422,bottom-up,V2O5,O5 V2,A2B5,O-V,2,mp-676422_sub_round2highcri2-static,6,Pm,O|V,6,Pm,m,monoclinic,spglib,P -2y,1.5097000000000005,-5.0916,-6.6013,False,False,-50.62914845,-7.2327354928571435,-43.493667,-6.213381,-7.2327354928571435,-6.213381,-3.5e-06,-3.5e-06,,0.22251987428571418,True,2.886122,5.832925547532816,23.89133237191819,91.30250916379936,90.0,90.0,402.09554258583216,
0.0,2dm-2620,2dm-4959,mp-604915,bottom-up,WS,S1 W1,AB,S-W,2,mp-604915_sub_round2highcri2-relax,129,P4/nmm,S|W,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-34.32361449,-8.5809036225,-30.44961466,-7.612403665,-8.5809036225,-7.612403665,0.0001649,0.0001649,0.09563329749999916,0.5789150987500005,False,3.76444002,3.76444002,23.354627,90.0,90.0,90.0,330.95862156563607,
0.0,2dm-2621,2dm-4491,mp-997569,bottom-up,InBi,Bi1 In1,AB,Bi-In,2,mp-997569_sub_round2highcri2-relax,127,P4/mbm,Bi|In,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-22.13236515,-2.76654564375,-4.80734233,-0.60091779125,-2.76654564375,-0.60091779125,2.0024325,2.0024325,,0.5551491337500001,False,10.01912086,10.01912086,20.0,90.0,90.0,90.0,2007.6556561457426,
1.5221999999999998,2dm-2622,2dm-4463,mp-715479,bottom-up,Cr3O8,Cr3 O8,A3B8,Cr-O,2,mp-715479_sub_round2highcri2-relax,8,Cm,Cr|O,8,Cm,m,monoclinic,spglib,C -2y,1.5221999999999998,-4.7281,-6.2503,False,False,-73.90203295,-6.718366631818182,-62.31601359,-5.665092144545454,-6.718366631818182,-5.665092144545454,1.9977154,1.9977154,,0.1525256929545451,True,5.56097271,6.20942110849211,22.42954279038115,108.41227995255143,90.0,116.6016679386273,647.8675487078353,
0.48629999999999995,2dm-2623,2dm-3782,mp-568128,bottom-up,AlSe,Al1 Se1,AB,Al-Se,2,mp-568128_sub_round2highcri2-relax,156,P3m1,Al|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.48629999999999995,-2.8838,-3.3701,False,False,,,-6.69625131,-3.348125655,,-3.348125655,1.0008966,1.0008966,0.31140207375000006,,False,3.7934246,3.7934246165057317,21.250951,90.0,90.0,119.99999985606537,264.8328880340394,
2.8602000000000003,2dm-2624,2dm-5329,mp-752602,bottom-up,AsBr3,As1 Br3,AB3,As-Br,2,mp-752602_sub_round2highcri2-relax,14,P2_1/c,As|Br,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.8602000000000003,-2.2316,-5.0918,False,False,-45.43504489,-2.839690305625,-40.29107031,-2.518191894375,-2.839690305625,-2.518191894375,0.0,0.0,0.08341761499999967,0.01219290437499998,False,7.052799616249226,11.712406350022379,23.613086941830595,90.00015538868334,102.0729748342178,89.99980628119081,1907.4224711534562,
0.0,2dm-2625,2dm-3526,mp-28677,bottom-up,SbS,S1 Sb1,AB,S-Sb,2,mp-28677_sub_round2highcri2-static,26,Pmc2_1,S|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-82.13615077,-4.1068075385,-76.11961334,-3.805980667,-4.1068075385,-3.805980667,-5.9e-05,-5.9e-05,0.18518906400000024,0.23230417733333386,False,5.764861,14.630057,23.134393,90.0,90.0,90.0,1951.160374172695,
0.0,2dm-2626,2dm-4491,mp-997569,bottom-up,TlN,N1 Tl1,AB,N-Tl,2,mp-997569_sub_round2highcri2-relax,127,P4/mbm,N|Tl,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-32.41659771,-4.05207471375,-22.57265658,-2.8215820725,-4.05207471375,-2.8215820725,-0.0018569,-0.0018569,0.00858497250000001,1.1077652575600005,False,7.28900303,7.28900303,20.0,90.0,90.0,90.0,1062.5913034269836,
0.0,2dm-2627,2dm-3804,mp-990084,bottom-up,Rb2Cl,Cl1 Rb2,AB2,Cl-Rb,2,mp-990084_sub_round2highcri2-static,164,P-3m1,Cl|Rb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-7.12449614,-2.3748320466666666,-4.44540372,-1.48180124,-2.3748320466666666,-1.48180124,2.05e-05,2.05e-05,0.1406754566666666,0.18307256000000027,False,4.607586,4.6075850443654325,23.407847,90.0,90.0,119.99999250207456,430.3669819771791,
0.0,2dm-2628,2dm-4700,mp-978525,bottom-up,CrPb3,Cr1 Pb3,AB3,Cr-Pb,2,mp-978525_sub_round2highcri2-static,191,P6/mmm,Cr|Pb,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-17.23318084,-4.30829521,-8.12472517,-2.0311812925,-4.30829521,-2.0311812925,3.9629042,3.9629042,,0.887175935000001,False,6.265672,6.26567102677726,20.0,90.0,90.0,120.00000513814878,679.9795475312001,
2.6502,2dm-2629,2dm-5328,mp-571387,bottom-up,MgI2,I2 Mg1,AB2,I-Mg,2,mp-571387_sub_round2highcri2-relax,51,Pmma,I|Mg,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.6502,-0.5604,-3.2106,False,False,-15.09772102,-2.5162868366666666,-10.16205398,-1.6936756633333332,-2.5162868366666666,-1.6936756633333332,0.0,0.0,0.07736501166666687,0.09391999666666662,False,4.17316131,7.06072809,23.548695,90.0,90.0,90.0,693.8754215240507,
1.1139000000000001,2dm-2630,2dm-4341,mp-554799,bottom-up,TaCl4,Cl4 Ta1,AB4,Cl-Ta,2,mp-554799_sub_round2highcri2-static,1,P1,Cl|Ta,1,P1,1,triclinic,spglib,P 1,1.1139000000000001,-2.6246,-3.7385,False,False,-50.74262573,-5.074262573,-44.69566624,-4.4695666240000005,-5.074262573,-4.4695666240000005,0.0,0.0,,0.10226268626666624,False,6.726070582644001,6.829139305566185,23.507043194721494,66.37880198392905,97.39868925874353,99.50516661503384,973.3609903337036,
0.0,2dm-2631,2dm-4491,mp-997569,bottom-up,InSb,In1 Sb1,AB,In-Sb,2,mp-997569_sub_round2highcri2-static,127,P4/mbm,In|Sb,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-23.80145112,-2.97518139,-11.24342001,-1.40542750125,-2.97518139,-1.40542750125,-0.0413697,-0.0413697,0.0020587975000001535,0.5782357199999999,False,9.443488,9.443488,20.0,90.0,90.0,90.0,1783.58931212288,
0.0,2dm-2632,2dm-3183,mp-1008682,bottom-up,ZrSe2,Se2 Zr1,AB2,Se-Zr,2,mp-1008682_sub_round2highcri2-relax,123,P4/mmm,Se|Zr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-18.50063728,-6.166879093333333,-16.22318857,-5.407729523333334,-6.166879093333333,-5.407729523333334,-1.2e-06,-1.2e-06,0.15586796333333286,0.34182576333333436,False,3.35137939,3.35137939,22.61712,90.0,90.0,90.0,254.0296976893241,
0.0,2dm-2633,2dm-4014,mp-765923,bottom-up,Mn2I7,I7 Mn2,A2B7,I-Mn,2,mp-765923_sub_round2highcri2-relax,13,P2/c,I|Mn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-61.44906316,-3.4138368422222225,-44.7575876,-2.4865326444444444,-3.4138368422222225,-2.4865326444444444,18.0041743,18.0041743,,0.1072442155555553,False,8.182513687830872,13.37126289192318,23.69014997663772,90.04511964916259,89.99933672082065,109.42163772450631,2444.4618330227813,
5.67,2dm-2634,2dm-5329,mp-752602,bottom-up,PF3,F3 P1,AB3,F-P,2,mp-752602_sub_round2highcri2-relax,14,P2_1/c,F|P,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,5.67,-1.1981,-6.8681,True,False,-81.59424853,-5.099640533125,-69.5829229,-4.34893268125,-5.099640533125,-4.34893268125,0.0,0.0,,0,False,8.159825802696684,9.446866772224041,24.2608050440847,90.00221336728674,122.96863431330482,89.99513726041336,1568.9878822438218,
5.2412,2dm-2635,2dm-5329,mp-752602,bottom-up,AsF3,As1 F3,AB3,As-F,2,mp-752602_sub_round2highcri2-relax,14,P2_1/c,As|F,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,5.2412,-2.3545,-7.5957,True,False,-74.94129047,-4.683830654375,-61.98563086,-3.87410192875,-4.683830654375,-3.87410192875,-0.0,-0.0,0.0592134981250001,0.04066849812500006,False,6.854826313500107,10.457230667470897,23.667604801270006,90.00368198016878,107.81498198404557,90.00017466848747,1615.202381188177,
0.345,2dm-2636,2dm-3403,mp-1443,bottom-up,Sn3I8,I8 Sn3,A3B8,I-Sn,2,mp-1443_sub_round2highcri2-relax,1,P1,I|Sn,1,P1,1,triclinic,spglib,P 1,0.345,-1.4341,-1.7791,False,False,-55.69049423,-2.5313861013636365,-37.21356519,-1.6915256904545453,-2.5313861013636365,-1.6915256904545453,0.0,0.0,,0.10771363458333294,False,7.339527712720397,8.215770787262096,33.7970464679931,85.9064116465984,91.00702457058229,88.6489546902258,2031.8143461961517,
1.1287,2dm-2637,2dm-5066,mp-699208,bottom-up,B2S3,B2 S3,A2B3,B-S,2,mp-699208_sub_round2highcri2-relax,1,P1,B|S,1,P1,1,triclinic,spglib,P 1,1.1287,-0.7539,-1.8826,False,False,-156.71432483,-5.223810827666667,-156.57545946,-5.219181981999999,-5.223810827666667,-5.219181981999999,-0.0,-0.0,0.00044146900000097133,0.35333992158333327,False,6.115768861316976,6.096458444532483,38.69017404275516,98.7352587710819,96.41171785371446,119.8998128339133,1206.1174940642745,
0.5407,2dm-2638,2dm-5066,mp-699208,bottom-up,B2Se3,B2 Se3,A2B3,B-Se,2,mp-699208_sub_round2highcri2-relax,1,P1,B|Se,1,P1,1,triclinic,spglib,P 1,0.5407,-0.9956,-1.5363,False,False,-137.78204102,-4.592734700666667,-133.34803174,-4.444934391333334,-4.592734700666667,-4.444934391333334,-7.6e-06,-7.6e-06,0.01395148633333232,0.1723755835104166,False,6.5176887496809535,6.54100587541347,38.6737604006434,99.95928526326789,93.98183868186874,119.74325048628101,1386.5394868155067,
0.0,2dm-2639,2dm-4341,mp-554799,bottom-up,NbCl4,Cl4 Nb1,AB4,Cl-Nb,2,mp-554799_sub_round2highcri2-static,1,P1,Cl|Nb,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-45.86366576,-4.5863665760000005,-39.67241195,-3.9672411949999997,-4.5863665760000005,-3.9672411949999997,2.0007793,2.0007793,,0.16524508499999957,False,6.173899370332902,6.349709732237765,22.703757408012468,89.95702022355512,78.58009650441211,97.51141802670008,864.611372793975,
0.0,2dm-2640,2dm-5628,mp-608366,bottom-up,As6Au,As6 Au1,AB6,As-Au,2,mp-608366_sub_round2highcri2-static,31,Pmn2_1,As|Au,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.0,,,False,True,-57.74565125,-4.124689375,-51.21548109,-3.658248649285714,-4.124689375,-3.658248649285714,-1.41e-05,-1.41e-05,,0.33563031214285743,False,3.54299,7.955925,29.060994,90.0,90.0,90.0,819.1644031558345,
1.8178,2dm-2641,2dm-3709,mp-1880,bottom-up,SbI3,I3 Sb1,AB3,I-Sb,2,mp-1880_sub_round2highcri2-relax,7,Pc,I|Sb,7,Pc,m,monoclinic,spglib,P -2yc,1.8178,-2.1787,-3.9965,False,False,-19.61486224,-2.45185778,-15.8717693,-1.9839711625,-2.45185778,-1.9839711625,-0.0,-0.0,0.1326005575,0.08175739999999987,False,6.892823445994532,8.559217138320067,23.100012852538626,89.60068292377426,90.79909967415756,87.39214460813882,1361.2521598516103,
0.0,2dm-2642,2dm-4700,mp-978525,bottom-up,CrSn3,Cr1 Sn3,AB3,Cr-Sn,2,mp-978525_sub_round2highcri2-relax,191,P6/mmm,Cr|Sn,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-18.5899261,-4.647481525,-8.73597567,-2.1839939175,-4.647481525,-2.1839939175,3.941895,3.941895,0.6027853812499999,0.7687425237500003,False,5.95717617,5.957175793146855,20.0,90.0,90.0,120.00000214816545,614.6692363556418,
0.0,2dm-2643,2dm-5628,mp-608366,bottom-up,AgP6,Ag1 P6,AB6,Ag-P,2,mp-608366_sub_round2highcri2-static,31,Pmn2_1,Ag|P,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.0,,,False,True,-64.51743012,-4.608387865714286,-60.74512001,-4.338937143571429,-4.608387865714286,-4.338937143571429,-1.3e-06,-1.3e-06,,0.4491457353968258,False,2.892332,8.110233,29.060994,90.0,90.0,90.0,681.6978724948401,
0.0,2dm-2644,2dm-4937,mp-557058,bottom-up,CdTe,Cd1 Te1,AB,Cd-Te,2,mp-557058_sub_round2highcri2-relax,156,P3m1,Cd|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-56.00440892,-2.3335170383333335,-23.26268131,-0.9692783879166668,-2.3335170383333335,-0.9692783879166668,0.8630891,0.8630891,,0.15758045666666654,False,4.5987589,4.5987587066340385,56.585656,90.0,90.0,120.00000139091765,1036.378142594901,
0.0,2dm-2645,2dm-4903,mp-581693,bottom-up,SbS,S1 Sb1,AB,S-Sb,2,mp-581693_sub_round2highcri2-relax,7,Pc,S|Sb,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-98.33554889,-4.097314537083333,-91.21032124,-3.8004300516666665,-4.097314537083333,-3.8004300516666665,3.51e-05,3.51e-05,0.1642896191666665,0.2417971787500015,False,5.773593033565407,17.45195544793467,23.120845,90.0,90.0,94.43434839174002,2322.6939619949235,
0.10380000000000011,2dm-2646,2dm-4903,mp-581693,bottom-up,TeN,N1 Te1,AB,N-Te,2,mp-581693_sub_round2highcri2-relax,7,Pc,N|Te,7,Pc,m,monoclinic,spglib,P -2yc,0.10380000000000011,-1.3249,-1.4287,True,False,-114.31198833,-4.7629995137500005,-106.53187604,-4.438828168333333,-4.7629995137500005,-4.438828168333333,0.0,0.0,0.11421038875000011,0.7844441450599993,False,4.653850476198816,19.488341697893592,23.120845,90.0,90.0,98.94950500506908,2071.4353755411194,
3.9337999999999997,2dm-2647,2dm-5329,mp-752602,bottom-up,SbF3,F3 Sb1,AB3,F-Sb,2,mp-752602_sub_round2highcri2-relax,14,P2_1/c,F|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.9337999999999997,-2.314,-6.2478,True,False,-75.75474713,-4.734671695625,-62.43808072,-3.902380045,-4.734671695625,-3.902380045,-0.0,-0.0,0.08940791124999992,0.07001768687500043,False,7.776898720913574,7.225081428115948,24.1398966657519,89.98140409418468,121.60002750452327,90.00614458366591,1155.273535231524,
0.0,2dm-6449,2dm-4065,mp-862998,bottom-up,C2O5,C2 O5,A2B5,C-O,2,mp-862998_sub_round2highcri2-relax,30,Pnc2,C|O,30,Pnc2,mm2,orthorhombic,spglib,P 2 -2bc,0.0,,,False,True,-91.44887722,-6.532062658571428,-85.68283909,-6.120202792142857,-6.532062658571428,-6.120202792142857,3.9995522,3.9995522,,0.6560564162499993,False,4.03335779,4.92579754,24.876722,90.0,90.0,90.0,494.23837085473684,
0.7588999999999999,2dm-2649,2dm-5396,mp-643430,bottom-up,In2S3,In2 S3,A2B3,In-S,2,mp-643430_sub_round2highcri2-relax,1,P1,In|S,1,P1,1,triclinic,spglib,P 1,0.7588999999999999,-0.2857,-1.0446,False,False,-114.73868123,-3.824622707666667,-86.76398058,-2.8921326859999996,-3.824622707666667,-2.8921326859999996,-1e-07,-1e-07,0.00796532666666705,0.2981055800833339,False,6.297641269239666,8.476566440989954,38.28181142327304,109.36150157362803,90.46739021897127,70.63839359552267,1807.038105886755,
0.0,2dm-2650,2dm-4491,mp-997569,bottom-up,TlBi,Bi1 Tl1,AB,Bi-Tl,2,mp-997569_sub_round2highcri2-static,127,P4/mbm,Bi|Tl,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-20.65872125,-2.58234015625,-3.84893576,-0.48111697,-2.58234015625,-0.48111697,1.9983181,1.9983181,,0.5653326479166667,False,10.358713,10.358713,20.0,90.0,90.0,90.0,2146.05870032738,
0.09480000000000022,2dm-2651,2dm-5213,mp-684670,bottom-up,PdBr2,Br2 Pd1,AB2,Br-Pd,2,mp-684670_sub_round2highcri2-relax,2,P-1,Br|Pd,2,P-1,-1,triclinic,spglib,-P 1,0.09480000000000022,-4.2406,-4.3354,False,False,-17.57812969,-2.929688281666667,-12.23663952,-2.03943992,-2.929688281666667,-2.03943992,-0.0,-0.0,0.07274440833333351,0.22281026416666627,False,4.809425165607685,4.537480454325191,24.925501976327297,87.62611670914882,86.62107832532813,82.65889477232535,538.2289790631879,
0.0,2dm-2652,2dm-5628,mp-608366,bottom-up,P6Au,Au1 P6,AB6,Au-P,2,mp-608366_sub_round2highcri2-relax,31,Pmn2_1,Au|P,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.0,,,False,True,-65.70684588,-4.693346134285714,-62.53133959,-4.466524256428571,-4.693346134285714,-4.466524256428571,1.45e-05,1.45e-05,,0.4480071597959183,False,2.79071629,8.18927665,29.060994,90.0,90.0,90.0,664.1584384527696,
0.0,2dm-2653,2dm-5245,mvc-13985,bottom-up,PbBr4,Br4 Pb1,AB4,Br-Pb,2,mvc-13985_sub_round2highcri2-static,13,P2/c,Br|Pb,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-25.23311617,-2.523311617,-18.46960723,-1.846960723,-2.523311617,-1.846960723,-3.1e-06,-3.1e-06,,0.08139675499999921,False,5.778294351257212,7.91600608459026,22.392178338637155,88.60614683116529,89.66596189686328,89.9490023242896,1023.9201699149174,
0.0,2dm-2654,2dm-4700,mp-978525,bottom-up,MoC3,C3 Mo1,AB3,C-Mo,2,mp-978525_sub_round2highcri2-static,187,P-6m2,C|Mo,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-31.63675506,-7.909188765,-29.50599626,-7.376499065,-7.909188765,-7.376499065,1.8593028,1.8593028,0.3248967737499999,1.7633210246875013,False,4.240036,4.24003609616298,20.0,90.0,90.0,119.99999924975975,311.38646302487996,
0.0,2dm-2655,2dm-5066,mp-699208,bottom-up,Al2Te3,Al2 Te3,A2B3,Al-Te,2,mp-699208_sub_round2highcri2-static,1,P1,Al|Te,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-107.99976876,-3.599992292,-95.54212425,-3.184737475,-3.599992292,-3.184737475,0.009921,0.009921,,0.23433768899999974,False,7.841121425965357,7.7906762422389235,38.50925053750826,99.70616768636168,89.89994923184618,119.83216483760049,2002.1979260852263,
0.0,2dm-2656,2dm-5213,mp-684670,bottom-up,NiBr2,Br2 Ni1,AB2,Br-Ni,2,mp-684670_sub_round2highcri2-relax,2,P-1,Br|Ni,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-18.65536948,-3.109228246666667,-11.03310728,-1.8388512133333332,-3.109228246666667,-1.8388512133333332,-0.0031977,-0.0031977,0.06748211333333365,0.2656449999999997,False,4.508339521645806,4.4667648490058385,25.019813620367202,82.9747358329409,91.08250643403524,89.24757674558589,499.90884077072667,
0.0,2dm-2657,2dm-4011,mvc-6067,bottom-up,VI5,I5 V1,AB5,I-V,2,mvc-6067_sub_round2highcri2-static,51,Pmma,I|V,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,,,-27.59702197,-2.2997518308333333,,-2.2997518308333333,1.3939112,1.3939112,,,False,3.540251,14.397757,23.595189,90.0,90.0,90.0,1202.6862726395939,
0.28770000000000007,2dm-2658,2dm-5396,mp-643430,bottom-up,Ga2Se3,Ga2 Se3,A2B3,Ga-Se,2,mp-643430_sub_round2highcri2-static,1,P1,Ga|Se,1,P1,1,triclinic,spglib,P 1,0.28770000000000007,-1.3978,-1.6855,True,False,-108.22487179,-3.607495726333333,-74.16203925,-2.4720679750000003,-3.607495726333333,-2.4720679750000003,0.0,0.0,0.017642107333332824,0.28392922766666695,False,6.412231531007595,8.13345484531008,39.03034900581464,111.8515446978309,83.5275620691283,71.69262204638656,1731.7110470060275,
0.0,2dm-2659,2dm-4910,mp-978259,bottom-up,Be2N,Be2 N1,AB2,Be-N,2,mp-978259_sub_round2highcri2-static,123,P4/mmm,Be|N,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,,,-15.10311013,-5.034370043333333,,-5.034370043333333,-0.0002026,-0.0002026,,,False,3.188322,3.18636,22.957399,90.0,90.0,90.0,233.22746922711292,
0.0,2dm-2660,2dm-4921,mp-850032,bottom-up,Os3S4,Os3 S4,A3B4,Os-S,2,mp-850032_sub_round2highcri2-relax,11,P2_1/m,Os|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-98.87889659,-7.062778327857143,-86.04990546,-6.1464218185714286,-7.062778327857143,-6.1464218185714286,1.21e-05,1.21e-05,0.03724009571428599,0.4154914242857144,False,3.61872184,5.817922143374249,28.1072580897433,90.25587114613015,90.0,90.0,591.74862506154,
1.4788999999999994,2dm-2661,2dm-4685,mvc-10495,bottom-up,Mo4O9,Mo4 O9,A4B9,Mo-O,2,mvc-10495_sub_round2highcri2-relax,1,P1,Mo|O,1,P1,1,triclinic,spglib,P 1,1.4788999999999994,-3.0445,-4.5234,False,False,-181.5858717,-6.9840719884615385,-155.53551087,-5.982135033461538,-6.9840719884615385,-5.982135033461538,11.9985631,11.9985631,,0.3148284344780201,True,8.926869502123381,8.842383052147172,24.342921156104186,90.01188811864172,89.68503540048556,90.77641593737226,1921.2981357588412,
6.3749,2dm-2662,2dm-4513,mp-684652,bottom-up,MgF2,F2 Mg1,AB2,F-Mg,2,mp-684652_sub_round2highcri2-static,12,C2/m,F|Mg,12,C2/m,2/m,monoclinic,spglib,-C 2y,6.3749,-0.4723,-6.8472,True,False,-46.52738098,-5.169708997777778,-36.47190944,-4.052434382222222,-5.169708997777778,-4.052434382222222,-0.0,-0.0,,0.15933650555555534,False,3.261311,5.5614375518153585,24.675268183853564,93.94501165430964,90.0,107.05008014050752,426.76993787561406,
0.0,2dm-2663,2dm-4377,mp-849098,bottom-up,VSe2,Se2 V1,AB2,Se-V,2,mp-849098_sub_round2highcri2-static,47,Pmmm,Se|V,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-16.60238281,-5.534127603333334,-13.67170633,-4.557235443333333,-5.534127603333334,-4.557235443333333,0.3834426,0.3834426,0.00039266666666737393,0.5137035499999989,False,3.0435915396136846,3.581063,23.44697792563029,90.0,90.45748415386392,90.0,255.54733725172457,
0.0,2dm-2664,2dm-3552,mp-21042,bottom-up,Ni3Te4,Ni3 Te4,A3B4,Ni-Te,2,mp-21042_sub_round2highcri2-static,10,P2/m,Ni|Te,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-29.94231607,-4.277473724285715,-18.34243258,-2.6203475114285717,-4.277473724285715,-2.6203475114285717,2.8e-06,2.8e-06,,0.19878150857142796,False,3.431678,6.446393239925486,25.046379136489513,95.00347400974363,90.0,90.0,551.9632929437079,
0.0,2dm-2665,2dm-4903,mp-581693,bottom-up,SN,N1 S1,AB,N-S,2,mp-581693_sub_round2highcri2-relax,7,Pc,N|S,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-124.89107249,-5.203794687083334,-121.86476307,-5.07769846125,-5.203794687083334,-5.07769846125,0.130309,0.130309,0.4585238900000004,0.6091882288841663,False,3.6497853146964037,17.13706832939093,23.120845,90.0,90.0,98.2067799545175,1431.321390027445,
3.6102999999999996,2dm-2666,2dm-4513,mp-684652,bottom-up,CaBr2,Br2 Ca1,AB2,Br-Ca,2,mp-684652_sub_round2highcri2-static,5,C2,Br|Ca,5,C2,2,monoclinic,spglib,C 2y,3.6102999999999996,-0.8128,-4.4231,False,False,-33.29039937,-3.6989332633333336,-27.05560396,-3.006178217777778,-3.6989332633333336,-3.006178217777778,0.0,0.0,,0.10713976666666625,False,3.998977,7.596120039477127,24.43960642451316,89.69262948271913,90.0,105.26150319553324,716.2028196328282,
0.0012000000000000899,2dm-2667,2dm-5775,mvc-400,bottom-up,P2O3,O3 P2,A2B3,O-P,2,mvc-400_sub_round2highcri2-relax,51,Pmma,O|P,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0012000000000000899,-1.9985,-1.9997,False,False,-122.58736025,-6.1293680125000005,-116.6696407,-5.833482035,-6.1293680125000005,-5.833482035,-0.0,-0.0,0.04184396799999934,0.6372932022047602,False,2.76764037,13.4996173,24.60873,90.0,90.0,90.0,919.4334821573482,
0.0,2dm-2668,2dm-3098,mp-1001825,bottom-up,RbMg,Mg1 Rb1,AB,Mg-Rb,2,mp-1001825_sub_round2highcri2-static,59,Pmmn,Mg|Rb,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-2.80683375,-0.7017084375,3.23350145,0.8083753625,-0.7017084375,0.8083753625,-5.6e-06,-5.6e-06,0.3707388525,0.5849082975,False,4.154324155457539,3.896649,25.79154593000685,90.0,99.01036597484458,90.0,412.3599873566835,
0.0,2dm-2669,2dm-4921,mp-850032,bottom-up,Te4Ru3,Ru3 Te4,A3B4,Ru-Te,2,mp-850032_sub_round2highcri2-relax,11,P2_1/m,Ru|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-82.12497102,-5.866069358571429,-65.20303784,-4.657359845714285,-5.866069358571429,-4.657359845714285,-9e-07,-9e-07,,0.19143363785714218,False,3.941295,6.29576221958625,28.10600260677444,92.34761257582373,90.0,90.0,696.8217302143271,
0.0,2dm-2670,2dm-4341,mp-554799,bottom-up,TaI4,I4 Ta1,AB4,I-Ta,2,mp-554799_sub_round2highcri2-static,7,Pc,I|Ta,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-39.47480704,-3.947480704,-33.1776229,-3.31776229,-3.947480704,-3.31776229,2.0082362,2.0082362,,0.10216068796875,False,8.036762308712632,7.15362861749483,22.491148834747527,94.7557250050041,89.5850047747189,89.90308344670791,1288.572486644338,
0.3334999999999999,2dm-2671,2dm-5407,mp-32554,bottom-up,Ta2F5,F5 Ta2,A2B5,F-Ta,2,mp-32554_sub_round2highcri2-static,1,P1,F|Ta,1,P1,1,triclinic,spglib,P 1,0.3334999999999999,-3.0478,-3.3813,False,False,-48.24789737,-6.892556767142857,-40.52948478,-5.789926397142857,-6.892556767142857,-5.789926397142857,1.0032489,1.0032489,0.10108914142857195,0.5915442871428578,False,4.924357520765526,4.918604806363894,24.92386209802666,81.51250395334316,83.05076075889757,66.66967760162632,546.9490608548012,
0.0,2dm-2672,2dm-4491,mp-997569,bottom-up,TlP,P1 Tl1,AB,P-Tl,2,mp-997569_sub_round2highcri2-static,127,P4/mbm,P|Tl,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-25.60395503,-3.20049437875,-16.16682266,-2.0208528325,-3.20049437875,-2.0208528325,-0.0395784,-0.0395784,0.0009669899999997789,0.7028726684999995,False,8.654194,8.654194,20.0,90.0,90.0,90.0,1497.90147579272,
2.3752,2dm-2673,2dm-3403,mp-1443,bottom-up,Pb3F8,F8 Pb3,A3B8,F-Pb,2,mp-1443_sub_round2highcri2-relax,1,P1,F|Pb,1,P1,1,triclinic,spglib,P 1,2.3752,-3.5078,-5.883,False,False,-97.97225908,-4.453284503636364,-70.11877549,-3.187217067727273,-4.453284503636364,-3.187217067727273,0.0,0.0,0.1967069222727269,0.12175938363636352,False,5.547209201728876,9.839104366871714,32.24686106969916,118.19043648686875,94.17402251775187,81.97103557889432,1535.9976716299188,
0.7498,2dm-2674,2dm-3449,mp-2247,bottom-up,AuN3,Au1 N3,AB3,Au-N,2,mp-2247_sub_round2highcri2-relax,49,Pccm,Au|N,49,Pccm,mmm,orthorhombic,spglib,-P 2 2c,0.7498,-3.1537,-3.9035,True,False,-49.19958139,-6.14994767375,-43.77482396,-5.471852995,-6.14994767375,-5.471852995,-0.0,-0.0,0.13926205125000024,0.6328600869650005,False,5.50738742,6.00976001,21.248852,90.0,90.0,90.0,703.2961327792033,
4.8938,2dm-2675,2dm-4672,mp-570782,bottom-up,CaBr2,Br2 Ca1,AB2,Br-Ca,2,mp-570782_sub_round2highcri2-relax,2,P-1,Br|Ca,2,P-1,-1,triclinic,spglib,-P 1,4.8938,-1.4608,-6.3546,False,False,-21.73865343,-3.623108905,-16.87212989,-2.8120216483333333,-3.623108905,-2.8120216483333333,-0.0,-0.0,0.14564814333333365,0.1829641249999998,False,8.372580258919138,8.416683271120249,23.513880476488627,81.95788110862362,89.30257658619833,64.69348130542701,1481.158219916009,
0.0,2dm-2676,2dm-3552,mp-21042,bottom-up,Pd3Se4,Pd3 Se4,A3B4,Pd-Se,2,mp-21042_sub_round2highcri2-static,10,P2/m,Pd|Se,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-29.52505114,-4.2178644485714285,-22.14947918,-3.1642113114285713,-4.2178644485714285,-3.1642113114285713,6e-07,6e-07,0.09060986714285724,0.30327883130952404,False,4.593972,4.661307322537745,25.162872205821376,94.1079746184718,90.0,90.0,537.451250104008,
0.10999999999999999,2dm-2677,2dm-5066,mp-699208,bottom-up,In2S3,In2 S3,A2B3,In-S,2,mp-699208_sub_round2highcri2-relax,1,P1,In|S,1,P1,1,triclinic,spglib,P 1,0.10999999999999999,-0.9952,-1.1052,True,False,-114.73799631,-3.824599877,-86.4779904,-2.8825996799999998,-3.824599877,-2.8825996799999998,0.0,0.0,,0.2981284107500013,False,7.132314228167943,7.494499688554799,38.448737545836174,97.8988837266354,86.06825455114758,116.5240989145496,1821.380744979598,
0.0,2dm-2678,2dm-4593,mp-33154,bottom-up,AuF2,Au1 F2,AB2,Au-F,2,mp-33154_sub_round2highcri2-relax,115,P-4m2,Au|F,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-8.19140488,-2.7304682933333333,-4.47562699,-1.4918756633333334,-2.7304682933333333,-1.4918756633333334,1.0018426,1.0018426,0.5109155099999998,0.4996762466666671,False,3.21927943,3.21927943,23.530221,90.0,90.0,90.0,243.86156433031977,
0.0,2dm-2679,2dm-4011,mvc-6067,bottom-up,NbCl5,Cl5 Nb1,AB5,Cl-Nb,2,mvc-6067_sub_round2highcri2-relax,51,Pmma,Cl|Nb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-48.02779889,-4.002316574166667,-41.17455965,-3.4312133041666666,-4.002316574166667,-3.4312133041666666,2e-06,2e-06,,0.4520218944444441,False,4.46989346,10.99799599,23.595189,90.0,90.0,90.0,1159.9364320956024,
0.0,2dm-2680,2dm-4903,mp-581693,bottom-up,AsSe,As1 Se1,AB,As-Se,2,mp-581693_sub_round2highcri2-relax,13,P2/c,As|Se,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-95.29020675,-3.97042528125,-88.4902586,-3.6870941083333335,-3.97042528125,-3.6870941083333335,1.47e-05,1.47e-05,0.2082346587499999,0.20429173875000028,False,5.687109712168551,17.583391856402486,23.120845,90.0,90.0,99.0154131234061,2283.491347969816,
0.0,2dm-2681,2dm-4937,mp-557058,bottom-up,ZnTe,Te1 Zn1,AB,Te-Zn,2,mp-557058_sub_round2highcri2-relax,156,P3m1,Te|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-62.50300402,-2.6042918341666668,-28.81737843,-1.20072410125,-2.6042918341666668,-1.20072410125,-0.1214114,-0.1214114,-0.059820395000000026,0.07143209583333343,False,4.3850055,4.385005319230635,56.585656,90.0,90.0,120.00000136369331,942.2740864685692,
0.7732000000000001,2dm-2682,2dm-5268,mp-685136,bottom-up,AsBr3,As1 Br3,AB3,As-Br,2,mp-685136_sub_round2highcri2-relax,187,P-6m2,As|Br,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.7732000000000001,-4.4295,-5.2027,True,False,-9.94664578,-2.486661445,-8.57214494,-2.143036235,-2.486661445,-2.143036235,-0.0,-0.0,-0.08075309124999963,0.3652217649999998,False,4.82298913,4.822988331833805,24.623946,90.0,90.0,120.00000540584526,496.0446300029003,
0.0,2dm-2683,2dm-4883,mp-29663,bottom-up,Sn3Ir,Ir1 Sn3,AB3,Ir-Sn,2,mp-29663_sub_round2highcri2-relax,187,P-6m2,Ir|Sn,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-18.52496249,-4.6312406225,-9.9360156,-2.4840039,-4.6312406225,-2.4840039,2.2e-06,2.2e-06,0.5291727812500002,0.8190170456249994,False,4.37578012,4.375780452017023,24.981638,90.0,90.0,120.00000504977338,414.25001722340926,
0.0,2dm-2684,2dm-5407,mp-32554,bottom-up,V2Br5,Br5 V2,A2B5,Br-V,2,mp-32554_sub_round2highcri2-relax,8,Cm,Br|V,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-31.31952765,-4.474218235714286,-24.72571676,-3.5322452514285714,-4.474218235714286,-3.5322452514285714,5.0033944,5.0033944,0.033455708571428655,0.09452312714285682,False,6.11383004802212,6.123353499262589,24.91300610658777,85.4389215507188,86.78483341761641,75.6893571433906,900.2278428135593,
0.0,2dm-2685,2dm-5396,mp-643430,bottom-up,B2Se3,B2 Se3,A2B3,B-Se,2,mp-643430_sub_round2highcri2-relax,1,P1,B|Se,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-139.84738393,-4.661579464333333,-135.84600241,-4.528200080333334,-4.661579464333333,-4.528200080333334,-0.6102891,-0.6102891,,0.10353081984375034,False,6.081348587448781,6.346684752175839,38.64416303652894,98.835853189075,68.39078599877382,71.54495731815933,1252.130933198531,
2.49,2dm-2686,2dm-4906,mp-995181,bottom-up,SiC,C1 Si1,AB,C-Si,2,mp-995181_sub_round2highcri2-relax,187,P-6m2,C|Si,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,2.49,-0.9899,-3.4799,False,False,-14.05175039,-7.025875195,-13.8977279,-6.94886395,-7.025875195,-6.94886395,0.0,0.0,,0.5044958258333327,False,3.1000321100076853,3.1000262565454646,20.76974700000304,90.00006335319723,89.999966949337,120.00031532911676,172.85901047617384,
0.0,2dm-2687,2dm-3175,mp-1008600,bottom-up,HfN2,Hf1 N2,AB2,Hf-N,2,mp-1008600_sub_round2highcri2-relax,164,P-3m1,Hf|N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-26.7123917,-8.904130566666668,-24.9191286,-8.3063762,-8.904130566666668,-8.3063762,-7.6e-06,-7.6e-06,0.11032268333333306,1.1812038269711103,False,3.3476731300005773,3.3476737315371277,21.950498000000124,90.00001169544007,89.99999151876087,119.99994694635312,213.04012710592997,
0.0,2dm-2688,2dm-3183,mp-1008682,bottom-up,HfTe2,Hf1 Te2,AB2,Hf-Te,2,mp-1008682_sub_round2highcri2-relax,123,P4/mmm,Hf|Te,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-17.78443794,-5.92814598,-15.15412367,-5.051374556666667,-5.92814598,-5.051374556666667,2e-07,2e-07,0.11042984666666733,0.2947007433333333,False,3.4930366,3.4930366,22.61712,90.0,90.0,90.0,275.9583723063087,
0.10090000000000021,2dm-2689,2dm-5268,mp-685136,bottom-up,PI3,I3 P1,AB3,I-P,2,mp-685136_sub_round2highcri2-static,187,P-6m2,I|P,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.10090000000000021,-3.646,-3.7469,True,False,-8.55235049,-2.1380876225,-7.42209653,-1.8555241325,-2.1380876225,-1.8555241325,-0.0,-0.0,-0.05751973374999997,0.41207679750000015,False,4.930778,4.930777126681452,24.623946,90.0,90.0,120.00000585894377,518.4645637742441,
4.4098,2dm-2690,2dm-5328,mp-571387,bottom-up,BeCl2,Be1 Cl2,AB2,Be-Cl,2,mp-571387_sub_round2highcri2-static,51,Pmma,Be|Cl,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,4.4098,-0.6258,-5.0356,True,False,-21.14531973,-3.524219955,-18.84869675,-3.1414494583333332,-3.524219955,-3.1414494583333332,-0.0,-0.0,0.05888326833333313,0.3816985749999997,False,3.382333,5.503864,23.548695,90.0,90.0,90.0,438.3801709068783,
0.0,2dm-2691,2dm-4510,mvc-11234,bottom-up,FeTe2,Fe1 Te2,AB2,Fe-Te,2,mvc-11234_sub_round2highcri2-relax,164,P-3m1,Fe|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-14.84798263,-4.949327543333333,-11.05153434,-3.68384478,-4.949327543333333,-3.68384478,1.5551474,1.5551474,0.06795622666666645,0.13997365833333397,False,3.6359679937959597,3.634758379507989,22.67033279826306,89.96342022963745,90.0712444305685,119.95577833916703,259.5835345758647,
0.0,2dm-2692,2dm-4883,mp-29663,bottom-up,CoSi3,Co1 Si3,AB3,Co-Si,2,mp-29663_sub_round2highcri2-relax,187,P-6m2,Co|Si,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-19.60281236,-4.90070309,-17.25635181,-4.3140879525,-4.90070309,-4.3140879525,-6.82e-05,-6.82e-05,0.7152690249999996,1.299141302499999,False,3.683057530071444,3.6830570061488084,24.981638000000082,90.00000468868578,90.00000437972118,119.99929998041426,293.4752961404904,
0.0,2dm-2693,2dm-4593,mp-33154,bottom-up,AgF2,Ag1 F2,AB2,Ag-F,2,mp-33154_sub_round2highcri2-relax,115,P-4m2,Ag|F,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-9.79864051,-3.2662135033333333,-5.55248026,-1.8508267533333334,-3.2662135033333333,-1.8508267533333334,5.3e-06,5.3e-06,0.14609502333333335,0.0796301800000001,False,4.114291238406806,4.114289188407208,23.530221000003397,90.00005613175453,89.99997443136186,89.98916052571178,398.3050784058481,
0.0,2dm-2694,2dm-4959,mp-604915,bottom-up,TeW,Te1 W1,AB,Te-W,2,mp-604915_sub_round2highcri2-static,129,P4/nmm,Te|W,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-31.1593905,-7.789847625,-26.49306248,-6.62326562,-7.789847625,-6.62326562,6.6e-06,6.6e-06,0.09119742499999983,0.34042612562500096,False,3.8992092556465856,3.89920825563511,23.35462700007975,89.99999533912519,90.00029658475923,89.81185529258221,355.0778389894203,
2.057,2dm-2695,2dm-5328,mp-571387,bottom-up,BeI2,Be1 I2,AB2,Be-I,2,mp-571387_sub_round2highcri2-relax,51,Pmma,Be|I,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.057,-0.6483,-2.7053,False,False,-14.90930623,-2.484884371666667,-12.26371294,-2.0439521566666667,-2.484884371666667,-2.0439521566666667,-0.0,-0.0,0.07463347833333334,0,False,3.995701990013057,6.49269802002657,23.548695000120716,89.99972118884529,90.00023855088291,89.99982878421065,610.9211192216724,
0.0,2dm-2696,2dm-4883,mp-29663,bottom-up,Sn3Rh,Rh1 Sn3,AB3,Rh-Sn,2,mp-29663_sub_round2highcri2-relax,187,P-6m2,Rh|Sn,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-17.44779426,-4.361948565,-8.31298959,-2.0782473975,-4.361948565,-2.0782473975,-9.4e-06,-9.4e-06,0.5808097974999997,0.7927992631250005,False,4.33272852,4.332728837727658,24.981638,90.0,90.0,120.00000505634996,406.1388249985708,
0.0,2dm-2697,2dm-3804,mp-990084,bottom-up,Rb2Br,Br1 Rb2,AB2,Br-Rb,2,mp-990084_sub_round2highcri2-relax,164,P-3m1,Br|Rb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-6.56930226,-2.18976742,-3.86590166,-1.2886338866666667,-2.18976742,-1.2886338866666667,-1.2e-05,-1.2e-05,0.14271990666666645,0.1800817966666668,False,4.7547299800000005,4.7547294437682135,23.407847,90.0,90.0,119.9999929246859,458.29360881932723,
0.0,2dm-2698,2dm-4660,mvc-14624,bottom-up,BiW,Bi1 W1,AB,Bi-W,2,mvc-14624_sub_round2highcri2-static,129,P4/nmm,Bi|W,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-32.02349238,-8.005873095,-24.68687162,-6.171717905,-8.005873095,-6.171717905,6.9e-06,6.9e-06,,0.4230624325000001,False,3.2987601969291434,3.3040634455084246,23.75832275159806,73.90624345435145,73.85233619403841,89.993592219463,238.1524486563613,
0.40840000000000004,2dm-2699,2dm-5396,mp-643430,bottom-up,In2Se3,In2 Se3,A2B3,In-Se,2,mp-643430_sub_round2highcri2-relax,1,P1,In|Se,1,P1,1,triclinic,spglib,P 1,0.40840000000000004,-0.4634,-0.8718,False,False,-103.63399458,-3.4544664860000003,-71.62546218,-2.387515406,-3.4544664860000003,-2.387515406,-0.0,-0.0,,0.26177610833333276,False,6.660822524544324,8.521554329218542,38.11169682534084,108.45724952645004,89.73680129393829,69.6140916950719,1907.3241170909955,
0.0,2dm-2700,2dm-4660,mvc-14624,bottom-up,SbMo,Mo1 Sb1,AB,Mo-Sb,2,mvc-14624_sub_round2highcri2-relax,12,C2/m,Mo|Sb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-29.496709,-7.37417725,-24.22165447,-6.0554136175,-7.37417725,-6.0554136175,-4.9e-06,-4.9e-06,-0.16003732250000002,0.1277727860714286,False,3.2233393281986986,3.2235282588641865,24.046764289783326,72.93975750174742,72.65192861881198,90.01969495395339,226.9398808929021,
5.9279,2dm-2701,2dm-5328,mp-571387,bottom-up,MgF2,F2 Mg1,AB2,F-Mg,2,mp-571387_sub_round2highcri2-relax,51,Pmma,F|Mg,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,5.9279,-1.9304,-7.8583,True,True,-29.74169321,-4.956948868333334,-22.98555369,-3.830925615,-4.956948868333334,-3.830925615,-0.0,-0.0,0.0684448716666668,0.37209663499999923,False,3.0351789800379643,5.406279770075358,23.548695000519036,89.99944430186326,90.00052138642322,89.99976323811732,386.4111654080182,
0.0,2dm-6450,2dm-3334,mp-1080337,bottom-up,CeTe2,Ce1 Te2,AB2,Ce-Te,2,mp-1080337_sub_round2highcri2-relax,42,Fmm2,Ce|Te,42,Fmm2,mm2,orthorhombic,spglib,F 2 -2,0.0,,,False,True,-15.08063024,-5.026876746666667,-12.46287872,-4.154292906666667,-5.026876746666667,-4.154292906666667,-2.2e-06,-2.2e-06,,0.2675480824242422,False,4.2366329,4.227466162228361,23.421783949152193,98.53625932304784,90.0,120.07175527346502,357.64551603569714,
0.0,2dm-2703,2dm-4700,mp-978525,bottom-up,CrC3,C3 Cr1,AB3,C-Cr,2,mp-978525_sub_round2highcri2-relax,187,P-6m2,C|Cr,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-31.08214884,-7.77053721,-28.58761226,-7.146903065,-7.77053721,-7.146903065,2.0439443,2.0439443,,1.6028435966666672,False,4.01487505577693,4.010975679942869,20.00004110678896,89.96293677531125,89.85194126344545,120.01840084456187,278.86915904757956,
0.0,2dm-2704,2dm-4722,mvc-13958,bottom-up,PBr5,Br5 P1,AB5,Br-P,2,mvc-13958_sub_round2highcri2-relax,47,Pmmm,Br|P,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-13.32188482,-2.2203141366666665,-11.59320983,-1.9322016383333331,-2.2203141366666665,-1.9322016383333331,3.19e-05,3.19e-05,0.20452386166666714,0.3802600087500001,False,3.696927951103454,8.444899780576367,23.758606000000043,90.00000520915209,89.99999653611937,90.89360898833243,741.6578867953251,
0.30390000000000006,2dm-2705,2dm-5172,mp-34260,bottom-up,ZrI4,I4 Zr1,AB4,I-Zr,2,mp-34260_sub_round2highcri2-relax,123,P4/mmm,I|Zr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.30390000000000006,-3.9662,-4.2701,False,False,-18.36325743,-3.6726514860000004,-14.96757508,-2.993515016,-3.6726514860000004,-2.993515016,-0.0,-0.0,0.00042391200000002627,0.17976815333333285,False,5.821387370000018,5.821387420000026,23.891423000000035,90.00000609679017,90.00000058304975,89.99999094509374,809.6457116400181,
0.01599999999999957,2dm-2706,2dm-4660,mvc-14624,bottom-up,AsW,As1 W1,AB,As-W,2,mvc-14624_sub_round2highcri2-relax,12,C2/m,As|W,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.01599999999999957,-2.0565,-2.0725,False,True,-33.57209874,-8.393024685,-29.37470013,-7.3436750325,-8.393024685,-7.3436750325,-2e-06,-2e-06,0.31791926000000004,0.41582365249999853,False,3.267669916240321,3.2669362225254575,23.629644222691823,86.14496464133384,86.1480870597443,89.25212162983503,251.1042744305426,
0.0,2dm-6451,2dm-3223,mp-1067644,bottom-up,NiBi,Bi1 Ni1,AB,Bi-Ni,2,mp-1067644_sub_round2highcri2-static,187,P-6m2,Bi|Ni,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-7.75855037,-3.879275185,-2.57104026,-1.28552013,-3.879275185,-1.28552013,1.54e-05,1.54e-05,,0.9814197174999997,False,4.2873600001998895,4.2916016960633705,20.0000002045405,89.98615740265527,89.99933365041852,119.96819820176242,318.7932059305119,
0.0,2dm-2708,2dm-4094,mp-973626,bottom-up,Zn3Cu,Cu1 Zn3,AB3,Cu-Zn,2,mp-973626_sub_round2highcri2-relax,191,P6/mmm,Cu|Zn,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-6.48471796,-1.62117949,4.49546702,1.123866755,-1.62117949,1.123866755,-2.1e-06,-2.1e-06,0.49498380250000007,0.42379117374999997,False,5.0472217415811595,5.046947791100919,20.000000000232127,90.0005138679277,89.9995302696595,120.00462318062436,441.1858658625377,
0.0,2dm-2709,2dm-4098,mp-32580,bottom-up,B2Se3,B2 Se3,A2B3,B-Se,2,mp-32580_sub_round2highcri2-static,1,P1,B|Se,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-47.04165807,-4.704165807,-45.5639817,-4.55639817,-4.704165807,-4.55639817,0.0847789,0.0847789,0.06460906100000052,0.06094447717708373,False,3.274058854737648,5.93777686354868,29.429644537568084,82.74925810619602,85.90871621816206,74.01429785405752,545.2068853357122,
0.0,2dm-2710,2dm-4722,mvc-13958,bottom-up,AsBr5,As1 Br5,AB5,As-Br,2,mvc-13958_sub_round2highcri2-relax,47,Pmmm,As|Br,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-12.81988581,-2.136647635,-10.48031228,-1.7467187133333333,-2.136647635,-1.7467187133333333,-0.0,-0.0,0.2214906483333332,0.307612765,False,6.847648111938985,5.211149299541976,23.758606000000057,90.00000175302519,89.99999243465825,90.15196129392027,847.8018863775847,
0.0,2dm-2711,,mp-7096,bottom-up,Os3Se4,Os3 Se4,A3B4,Os-Se,2,mp-7096_sub_round2highcri2-relax,164,P-3m1,Os|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-45.58245053,-6.511778647142857,-38.25232343,-5.464617632857142,-6.511778647142857,-5.464617632857142,3.7e-06,3.7e-06,,0.44588162071428616,False,3.801168022626938,3.8011369764136758,27.54202200438673,89.99803095486402,90.00370317555785,119.99816722863247,344.63950601858,
0.0,2dm-2712,,mp-7096,bottom-up,Ru3Se4,Ru3 Se4,A3B4,Ru-Se,2,mp-7096_sub_round2highcri2-relax,164,P-3m1,Ru|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-42.45302201,-6.06471743,-34.87460073,-4.982085818571428,-6.06471743,-4.982085818571428,-1.9e-06,-1.9e-06,,0.2675804442857137,False,3.7312950500365987,3.7313381457892505,27.542021914931812,90.00167882217676,90.00039516670103,119.99931910263227,332.0883425206424,
0.0,2dm-2713,2dm-3175,mp-1008600,bottom-up,HfAs2,As2 Hf1,AB2,As-Hf,2,mp-1008600_sub_round2highcri2-relax,164,P-3m1,As|Hf,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-19.72970545,-6.576568483333333,-17.59193061,-5.863976869999999,-6.576568483333333,-5.863976869999999,1.07e-05,1.07e-05,0.18312012000000077,0.6020296716666662,False,3.663806759030106,3.6638077858881593,21.950498097439663,90.00738122783608,89.99262432482772,119.9972920365201,255.1832106528576,
0.0,2dm-2714,2dm-5245,mvc-13985,bottom-up,GeI4,Ge1 I4,AB4,Ge-I,2,mvc-13985_sub_round2highcri2-static,13,P2/c,Ge|I,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-22.51457214,-2.2514572139999998,-14.67417863,-1.467417863,-2.2514572139999998,-1.467417863,-3.07e-05,-3.07e-05,,0.1754551305000005,False,6.462076266117726,7.974821742409167,22.46635790918292,81.0278829973951,90.2557062913909,89.96615811537214,1143.600646350556,
2.656599999999999,2dm-2715,2dm-4316,mp-635425,bottom-up,TlF3,F3 Tl1,AB3,F-Tl,2,mp-635425_sub_round2highcri2-relax,1,P1,F|Tl,1,P1,1,triclinic,spglib,P 1,2.656599999999999,-5.538,-8.1946,False,False,-29.98946345,-3.74868293125,-19.99595315,-2.49949414375,-3.74868293125,-2.49949414375,0.0,0.0,,0.02787582062500027,False,4.3327527805951185,6.891759605488624,22.87859310771709,78.86172838756694,90.43153673410679,89.86602885649235,670.2692841609964,
0.0,2dm-2716,2dm-4702,mvc-15907,bottom-up,WCl5,Cl5 W1,AB5,Cl-W,2,mvc-15907_sub_round2highcri2-static,47,Pmmm,Cl|W,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,,,-21.82411014,-3.6373516899999996,,-3.6373516899999996,0.7800094,0.7800094,,,False,3.176852511072555,9.243888062478092,23.822045000001697,90.00003404288381,89.99999998772155,89.99422568102894,699.5693425363177,
0.0,2dm-2717,2dm-4722,mvc-13958,bottom-up,PF5,F5 P1,AB5,F-P,2,mvc-13958_sub_round2highcri2-static,47,Pmmm,F|P,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-24.21265972,-4.035443286666667,-19.41119181,-3.2351986349999997,-4.035443286666667,-3.2351986349999997,-0.0034783,-0.0034783,0.0631096250000005,0.9917579991666656,False,3.0768760005851714,5.275560003018541,23.758606002476682,89.99843430728694,90.00003307476325,89.99709071542713,385.6554882102315,
0.1473,2dm-2718,,mvc-9642,bottom-up,BiO2,Bi1 O2,AB2,Bi-O,2,mvc-9642_sub_round2highcri2-static,156,P3m1,Bi|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.1473,-3.6136,-3.7609,False,False,,,-52.1089181,-4.342409841666666,,-4.342409841666666,-0.0,-0.0,0.33283920250000065,,False,6.9129410000794165,6.91292717460064,22.984904000275876,90.00036170577677,89.99944979367483,120.00001736735652,951.2574738227565,
0.0,2dm-2719,2dm-4883,mp-29663,bottom-up,CoSn3,Co1 Sn3,AB3,Co-Sn,2,mp-29663_sub_round2highcri2-static,187,P-6m2,Co|Sn,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-16.68951396,-4.17237849,-7.99077469,-1.9976936725,-4.17237849,-1.9976936725,-5.79e-05,-5.79e-05,0.38521569125,0.6645490665625005,False,4.172477000000119,4.172477181838386,24.981638,90.0,90.0,119.99999275461279,376.6513218967456,
0.0,2dm-2720,2dm-5245,mvc-13985,bottom-up,SnI4,I4 Sn1,AB4,I-Sn,2,mvc-13985_sub_round2highcri2-static,50,Pban,I|Sn,50,Pban,mmm,orthorhombic,spglib,P 2 2 -1ab,0.0,,,False,True,-22.29690769,-2.2296907690000003,-14.62742094,-1.462742094,-2.2296907690000003,-1.462742094,1.25e-05,1.25e-05,0.09282464099999999,0.16288315274999965,False,6.440733282435627,8.310092357138156,22.363126308416497,89.41125495189827,88.2324216510837,89.2402588370066,1196.210582063964,
0.0,2dm-2721,2dm-3089,mp-13862,bottom-up,B13N2,B13 N2,A2B13,B-N,2,mp-13862_sub_round2highcri2-static,164,P-3m1,B|N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-100.24329138,-6.682886092,-99.48429229,-6.6322861526666665,-6.682886092,-6.6322861526666665,-1.39e-05,-1.39e-05,0.023858198000000108,0.5580645477777768,False,3.9441460007764673,3.9441448648083406,25.08561800433406,90.00196011720881,89.99806723225245,120.0010211987004,337.9533903365029,
0.0,2dm-2722,2dm-3175,mp-1008600,bottom-up,TiSb2,Sb2 Ti1,AB2,Sb-Ti,2,mp-1008600_sub_round2highcri2-static,164,P-3m1,Sb|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.70285164,-5.23428388,-12.5451681,-4.1817227,-5.23428388,-4.1817227,2.4e-06,2.4e-06,0.3588192266666672,0.5410041249999997,False,4.074974003079896,4.074980110036613,21.9504980025914,90.00158197644814,89.99855725799293,120.0041701099788,315.6509451349857,
2.5728999999999997,2dm-2723,2dm-4472,mp-561779,bottom-up,W3O8,O8 W3,A3B8,O-W,2,mp-561779_sub_round2highcri2-static,164,P-3m1,O|W,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.5728999999999997,-2.6963,-5.2692,False,True,-80.72843278,-7.338948434545455,-71.11999942,-6.465454492727273,-7.338948434545455,-6.465454492727273,1.9999923,1.9999923,,0.23156447688811177,True,6.07621993125076,6.140966500365068,22.275550120155394,90.30455213855434,90.03143407883398,119.64501876719962,722.3748880649389,
0.0,2dm-2724,2dm-4702,mvc-15907,bottom-up,MoI5,I5 Mo1,AB5,I-Mo,2,mvc-15907_sub_round2highcri2-static,6,Pm,I|Mo,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,,,-14.60511125,-2.4341852083333335,,-2.4341852083333335,1.475749,1.475749,,,False,3.5173143445801087,11.150320846706789,23.822025860123777,89.91558279342762,89.98893518553153,88.46891000652506,933.9458151013639,
0.0,2dm-2725,2dm-3089,mp-13862,bottom-up,Ga13N2,Ga13 N2,A2B13,Ga-N,2,mp-13862_sub_round2highcri2-static,164,P-3m1,Ga|N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-52.11609307,-3.4744062046666664,-19.91180493,-1.327453662,-3.4744062046666664,-1.327453662,-0.0051195,-0.0051195,,0.3948860620000003,False,6.739010543721979,6.686675750881749,25.08582484352448,90.3338349471302,89.9754724887754,120.2978579006266,975.9888817504329,
6.982,2dm-2726,2dm-4513,mp-684652,bottom-up,CaF2,Ca1 F2,AB2,Ca-F,2,mp-684652_sub_round2highcri2-relax,12,C2/m,Ca|F,12,C2/m,2/m,monoclinic,spglib,-C 2y,6.982,1.554,-5.428,False,False,-52.17260122,-5.796955691111111,-43.07287222,-4.785874691111111,-5.796955691111111,-4.785874691111111,0.0,0.0,,0.062109622222221716,False,3.7677042122053637,3.767450614118703,24.52937053056257,91.56207688690186,89.99727862262063,119.99949613673371,301.38992281759204,
1.0122,2dm-2727,2dm-4209,mp-569655,bottom-up,TlN,N1 Tl1,AB,N-Tl,2,mp-569655_sub_round2highcri2-static,14,P2_1/c,N|Tl,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.0122,-2.0215,-3.0337,False,False,-32.58693815,-4.07336726875,-22.95522441,-2.86940305125,-4.07336726875,-2.86940305125,0.0,0.0,,1.08647270256,False,6.857177000911818,6.621266166637768,19.901505242053098,121.95990517589196,90.0006560357219,90.00107889960132,766.6242859988494,
0.9074,2dm-2728,2dm-5268,mp-685136,bottom-up,SbBr3,Br3 Sb1,AB3,Br-Sb,2,mp-685136_sub_round2highcri2-relax,187,P-6m2,Br|Sb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.9074,-4.1123,-5.0197,True,False,-10.24626195,-2.5615654875,-8.49417184,-2.12354296,-2.5615654875,-2.12354296,-0.0,-0.0,0.10715233624999998,0.3046833806250002,False,5.088295,5.088293250087892,24.623946,90.0,90.0,120.00000487528771,552.1189778766558,
0.0,2dm-2729,2dm-4910,mp-978259,bottom-up,Be2P,Be2 P1,AB2,Be-P,2,mp-978259_sub_round2highcri2-static,115,P-4m2,Be|P,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-9.34975363,-3.1165845433333335,,-3.1165845433333335,-8.2e-06,-8.2e-06,,,False,3.854217154223929,3.854559145699933,22.957399000809716,89.9990723754916,89.99976328078425,89.87896850801938,341.06142901077544,
0.0,2dm-2730,2dm-4883,mp-29663,bottom-up,Ge3Rh,Ge3 Rh1,AB3,Ge-Rh,2,mp-29663_sub_round2highcri2-relax,187,P-6m2,Ge|Rh,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-18.37727208,-4.59431802,-8.83826127,-2.2095653175,-4.59431802,-2.2095653175,-0.0002622,-0.0002622,0.7325517324999997,0.9853518562499994,False,4.015134391099826,4.015161234716325,24.981638000255,90.0004948098482,89.99988387830739,119.99710758348131,348.7926106433675,
0.0,2dm-2731,2dm-4722,mvc-13958,bottom-up,NF5,F5 N1,AB5,F-N,2,mvc-13958_sub_round2highcri2-static,47,Pmmm,F|N,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-14.67860145,-2.446433575,-9.65742437,-1.6095707283333331,-2.446433575,-1.6095707283333331,0.000401,0.000401,0.07580688333333341,0.0627702344450003,False,2.725958464170355,5.86338910066644,23.75860600031572,90.0005705711023,90.00013395781193,89.63280513633305,379.73443909994376,
0.0,2dm-2732,2dm-3175,mp-1008600,bottom-up,HfBi2,Bi2 Hf1,AB2,Bi-Hf,2,mp-1008600_sub_round2highcri2-relax,164,P-3m1,Bi|Hf,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.92106564,-5.973688546666666,-12.52582864,-4.175276213333333,-5.973688546666666,-4.175276213333333,3.5e-06,3.5e-06,0.13500400666666668,0,False,3.3615316200001892,3.361530911715744,21.950498000000966,89.9999719877819,90.00003066212139,119.99997392703652,214.80749646845263,
0.0,2dm-2733,2dm-4702,mvc-15907,bottom-up,WBr5,Br5 W1,AB5,Br-W,2,mvc-15907_sub_round2highcri2-relax,47,Pmmm,Br|W,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,,,-19.07421484,-3.1790358066666666,,-3.1790358066666666,0.9032492,0.9032492,,,False,3.3645392326046193,9.721917928590823,23.821981220237863,90.04963120316566,89.97674390466354,90.0274473255128,779.2111829742852,
0.0,2dm-6452,2dm-3223,mp-1067644,bottom-up,BiPt,Bi1 Pt1,AB,Bi-Pt,2,mp-1067644_sub_round2highcri2-relax,187,P-6m2,Bi|Pt,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-8.59796196,-4.29898098,-4.90614065,-2.453070325,-4.29898098,-2.453070325,0.00033,0.00033,,0.962741555,False,4.5357423200000495,4.539404245332357,20.000000000182336,89.99957506613524,90.00000279323785,119.97329432502042,356.7177074618908,
0.0,2dm-2735,2dm-5221,mvc-13836,bottom-up,TaBr5,Br5 Ta1,AB5,Br-Ta,2,mvc-13836_sub_round2highcri2-static,47,Pmmm,Br|Ta,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,False,-23.92991468,-3.988319113333333,-20.51131077,-3.4185517950000004,-3.988319113333333,-3.4185517950000004,0.0008418,0.0008418,0.09244202999999951,0.2939304572916668,False,3.4905577429577064,9.875142241299919,23.745806000000023,90.00000241287819,90.00000000474273,89.81799362248212,818.5079666740198,
6.6054,2dm-2736,2dm-4513,mp-684652,bottom-up,SrF2,F2 Sr1,AB2,F-Sr,2,mp-684652_sub_round2highcri2-relax,12,C2/m,F|Sr,12,C2/m,2/m,monoclinic,spglib,-C 2y,6.6054,1.2411,-5.3643,False,False,-51.2429618,-5.693662422222222,-42.6956822,-4.743964688888889,-5.693662422222222,-4.743964688888889,0.0,0.0,,0.06831047777777677,False,4.030116510803553,4.029686952442008,24.616092336992388,91.0185361196409,89.99776996735807,120.00408122593515,346.12221969063586,
0.0,2dm-2737,,mp-553955,bottom-up,Ta2O3,O3 Ta2,A2B3,O-Ta,2,mp-553955_sub_round2highcri2-relax,42,Fmm2,O|Ta,42,Fmm2,mm2,orthorhombic,spglib,F 2 -2,0.0,,,False,True,-45.50439419,-9.100878838,-40.46332026,-8.092664052,-9.100878838,-8.092664052,-0.4069598,-0.4069598,0.631216135999999,0.9994363107999984,False,6.439066101780607,6.486782493366034,20.28916212405767,76.34096023660267,75.62699063643815,60.18501970541138,705.8324648157491,
0.3931,2dm-2738,2dm-5303,mvc-10961,bottom-up,Ta4O9,O9 Ta4,A4B9,O-Ta,2,mvc-10961_sub_round2highcri2-relax,85,P4/n,O|Ta,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,0.3931,-3.6363,-4.0294,False,False,-244.8893387,-9.41882071923077,-221.83879348,-8.532261287692307,-9.41882071923077,-8.532261287692307,-0.0,-0.0,,0.41145903861538535,False,9.145479610361226,9.14590195055539,24.323978001506863,90.00104519112672,90.00073117220526,90.00070885700433,2034.546540455163,
0.0,2dm-2739,2dm-4722,mvc-13958,bottom-up,AsCl5,As1 Cl5,AB5,As-Cl,2,mvc-13958_sub_round2highcri2-relax,47,Pmmm,As|Cl,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-14.76427861,-2.460713101666667,-12.75597059,-2.1259950983333336,-2.460713101666667,-2.1259950983333336,9.13e-05,9.13e-05,0.23587779166666634,0.2904446608333333,False,3.614010578153928,7.932311362510821,23.75860600000023,89.9999849379456,90.00000522231487,91.19802949770205,680.9499339327382,
0.0,2dm-2740,2dm-4910,mp-978259,bottom-up,Mg2N,Mg2 N1,AB2,Mg-N,2,mp-978259_sub_round2highcri2-relax,115,P-4m2,Mg|N,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,,,-7.73760696,-2.57920232,,-2.57920232,-0.0004986,-0.0004986,,,False,3.5384256375459464,3.5298692291068203,22.957399000000578,89.99999349913666,90.00002342227386,89.86470394033903,286.7412412921616,
0.0,2dm-2741,2dm-4702,mvc-15907,bottom-up,CrBr5,Br5 Cr1,AB5,Br-Cr,2,mvc-15907_sub_round2highcri2-relax,10,P2/m,Br|Cr,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,,,-15.24772533,-2.541287555,,-2.541287555,2.3881171,2.3881171,,,False,6.29597724703612,5.217176758426216,23.822045040166156,89.99454946774445,89.99443595675842,71.57077665760193,742.358110309464,
0.0,2dm-2742,2dm-4722,mvc-13958,bottom-up,AsI5,As1 I5,AB5,As-I,2,mvc-13958_sub_round2highcri2-relax,47,Pmmm,As|I,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-11.04533123,-1.8408885383333333,-8.83653979,-1.4727566316666667,-1.8408885383333333,-1.4727566316666667,-4.7e-06,-4.7e-06,0.26114094166666657,0.3342583016666667,False,6.379845596704526,6.109677400028344,23.758606000000004,90.0000006867053,90.00000095427283,90.43437785872996,926.0553010808926,
1.3872,2dm-2743,2dm-4316,mp-635425,bottom-up,GaI3,Ga1 I3,AB3,Ga-I,2,mp-635425_sub_round2highcri2-relax,10,P2/m,Ga|I,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.3872,-1.4971,-2.8843,True,False,-18.79784299,-2.34973037375,-11.72951057,-1.46618882125,-2.34973037375,-1.46618882125,-0.0,-0.0,,0.04727751812500003,False,4.15799229225112,8.456768876211363,22.8605759977523,77.90683022334474,90.05753537774409,90.05285461072707,786.0110638010311,
0.9584999999999999,2dm-2744,2dm-5268,mp-685136,bottom-up,Br3N,Br3 N1,AB3,Br-N,2,mp-685136_sub_round2highcri2-static,1,P1,Br|N,1,P1,1,triclinic,spglib,P 1,0.9584999999999999,-3.3609,-4.3194,False,False,-10.0068403,-2.501710075,-8.84997555,-2.2124938875,-2.501710075,-2.2124938875,-0.0,-0.0,-0.5349294087500001,0.7081690569050001,False,3.934443599993651,3.942684740531634,25.828624901088947,83.68758116390192,117.92156614727847,106.48497197714265,339.34293898595456,
0.01720000000000077,2dm-2745,2dm-4722,mvc-13958,bottom-up,SbBr5,Br5 Sb1,AB5,Br-Sb,2,mvc-13958_sub_round2highcri2-relax,10,P2/m,Br|Sb,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.01720000000000077,-5.217,-5.2342,True,False,-13.08416603,-2.1806943383333333,-10.47823016,-1.7463716933333335,-2.1806943383333333,-1.7463716933333335,-0.0,-0.0,0.1639385516666665,0.2731431670833335,False,7.196518278194702,5.545164940497066,23.895361899111272,90.17798889903774,79.52310846256914,90.83662055655283,937.5678747140643,
0.0,2dm-2746,,mvc-9642,bottom-up,PO2,O2 P1,AB2,O-P,2,mvc-9642_sub_round2highcri2-relax,156,P3m1,O|P,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-75.02309899,-6.2519249158333325,-70.46377775,-5.871981479166667,-6.2519249158333325,-5.871981479166667,0.4589617,0.4589617,0.027422430833333067,0.6660118302936509,False,5.482426800005795,5.482427052347931,22.984904000022397,89.99986054451475,90.00013754150238,120.00009848265128,598.299442943471,
1.6259000000000001,2dm-2747,2dm-5264,mp-985587,bottom-up,In2O3,In2 O3,A2B3,In-O,2,mp-985587_sub_round2highcri2-relax,150,P321,In|O,150,P321,32,trigonal,spglib,"P 3 2""",1.6259000000000001,-2.5775,-4.2034,True,False,-81.35156847,-5.423437898,-63.41288389,-4.227525592666667,-5.423437898,-4.227525592666667,0.0,0.0,,0.23072464999999998,False,5.781230500000091,5.781195750968672,24.184471000028868,89.99985469636819,89.99998527012578,120.00017907787306,700.0102516488657,
0.0,2dm-2748,2dm-4959,mp-604915,bottom-up,TeMo,Mo1 Te1,AB,Mo-Te,2,mp-604915_sub_round2highcri2-relax,129,P4/nmm,Mo|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-27.9257323,-6.981433075,-22.90653385,-5.7266334625,-6.981433075,-5.7266334625,1.95e-05,1.95e-05,0.08908027749999992,0.23528244124999986,False,3.89084094089506,3.890840666914165,23.354627771656762,90.02209679271346,90.01950021757513,89.82993661424501,353.5557485929634,
1.9404000000000003,2dm-2749,2dm-5328,mp-571387,bottom-up,BaI2,Ba1 I2,AB2,Ba-I,2,mp-571387_sub_round2highcri2-relax,51,Pmma,Ba|I,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,1.9404000000000003,-2.1548,-4.0952,True,False,-19.79364167,-3.2989402783333333,-15.86410187,-2.6440169783333336,-3.2989402783333333,-2.6440169783333336,-0.0,-0.0,0.09497946833333293,0.15465268541666655,False,4.80619568000002,8.935206540000008,23.54869500000012,89.99999458176214,89.99998978873958,90.00000074237849,1011.2834253781729,
0.0,2dm-2750,2dm-4702,mvc-15907,bottom-up,CrF5,Cr1 F5,AB5,Cr-F,2,mvc-15907_sub_round2highcri2-relax,10,P2/m,Cr|F,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,,,,-19.21151821,-3.2019197016666667,,-3.2019197016666667,1.859692,1.859692,0.013101221666666163,,True,3.1819278123682473,5.602431348271301,23.82167549864762,89.97585922069302,90.00546574509981,92.7888529819274,424.1548693640509,
0.0,2dm-2751,,mp-7096,bottom-up,Te4Os3,Os3 Te4,A3B4,Os-Te,2,mp-7096_sub_round2highcri2-relax,164,P-3m1,Os|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-43.88782075,-6.269688678571429,-35.73140217,-5.104486024285714,-6.269688678571429,-5.104486024285714,-0.0835514,-0.0835514,,0.39737146000000045,False,4.065978650041039,4.065977220816557,27.542022000011134,89.99994527904471,90.00010292154535,120.00051615516203,394.3249244802163,
0.0,2dm-2752,2dm-4883,mp-29663,bottom-up,CoPb3,Co1 Pb3,AB3,Co-Pb,2,mp-29663_sub_round2highcri2-relax,187,P-6m2,Co|Pb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-15.30055176,-3.82513794,-6.99859997,-1.7496499925,-3.82513794,-1.7496499925,-0.0036134,-0.0036134,0.37737346000000005,0.7386558249999999,False,4.257959890594688,4.257959564378137,24.98163800000196,89.99999751904708,89.99996203671527,120.00192491721893,392.2348854710826,
0.0,2dm-2753,2dm-4494,mp-705439,bottom-up,AuO2,Au1 O2,AB2,Au-O,2,mp-705439_sub_round2highcri2-relax,47,Pmmm,Au|O,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-11.44606789,-3.8153559633333334,-7.99522795,-2.6650759833333333,-3.8153559633333334,-2.6650759833333333,0.9815199,0.9815199,,0.4867981606250007,False,2.5645947500110453,7.575588030852792,20.000000002392873,89.99827060515813,89.99985041831629,89.9996978603254,388.5662657061926,
0.0,2dm-2754,2dm-5221,mvc-13836,bottom-up,NbBr5,Br5 Nb1,AB5,Br-Nb,2,mvc-13836_sub_round2highcri2-relax,47,Pmmm,Br|Nb,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-21.98369504,-3.6639491733333336,-18.40230908,-3.067051513333333,-3.6639491733333336,-3.067051513333333,0.0004287,0.0004287,,0.25556421687499986,False,3.510648044994681,9.636367646109973,23.74580600001118,90.00011415673117,90.00011454970483,89.93527745598344,803.3176167762484,
0.0,2dm-6453,2dm-3223,mp-1067644,bottom-up,BiPd,Bi1 Pd1,AB,Bi-Pd,2,mp-1067644_sub_round2highcri2-relax,187,P-6m2,Bi|Pd,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-7.74858662,-3.87429331,-3.66276819,-1.831384095,-3.87429331,-1.831384095,0.0009515,0.0009515,,0.9867818949999996,False,4.521871390003924,4.528084809422204,20.000000000066827,90.0002488281991,90.0000144414367,119.95476877327243,354.80615746254284,
0.6444000000000001,2dm-2756,2dm-4209,mp-569655,bottom-up,InN,In1 N1,AB,In-N,2,mp-569655_sub_round2highcri2-static,14,P2_1/c,In|N,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.6444000000000001,-2.7024,-3.3468,False,False,-38.96410193,-4.87051274125,-28.47800584,-3.55975073,-4.87051274125,-3.55975073,0.0,0.0,,0.5714250387500002,False,7.037081000018261,7.05241479386139,20.098857126590087,115.74799436465005,89.99974137418606,90.00011969109218,898.438609495768,
0.0,2dm-2757,2dm-4094,mp-973626,bottom-up,Zn3Ag,Ag1 Zn3,AB3,Ag-Zn,2,mp-973626_sub_round2highcri2-relax,191,P6/mmm,Ag|Zn,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-5.39066149,-1.3476653725,4.4457532,1.1114383,-1.3476653725,1.1114383,5.5e-06,5.5e-06,0.44613355875000005,0.34910434437499993,False,5.257611300071741,5.257614672159417,20.000000000004754,89.99993249634073,90.0000694563003,120.00057342164615,478.7792794475519,
1.5606999999999998,2dm-2758,2dm-4316,mp-635425,bottom-up,InBr3,Br3 In1,AB3,Br-In,2,mp-635425_sub_round2highcri2-relax,1,P1,Br|In,1,P1,1,triclinic,spglib,P 1,1.5606999999999998,-3.1689,-4.7296,False,False,-21.27898643,-2.65987330375,-14.54390976,-1.81798872,-2.65987330375,-1.81798872,0.0,0.0,,0.09531206250000013,False,5.378459893381369,7.7759900855376225,22.989644286887046,74.0556168228609,90.02245849180832,89.84115476541469,924.4984792090871,
0.0,2dm-2759,2dm-3098,mp-1001825,bottom-up,RbBe,Be1 Rb1,AB,Be-Rb,2,mp-1001825_sub_round2highcri2-relax,11,P2_1/m,Be|Rb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-2.66368137,-0.6659203425,0.82193133,0.2054828325,-0.6659203425,0.2054828325,-0.00012,-0.00012,0.8976120425,1.6898341300000002,False,4.174579587677355,3.446828271874631,25.965449422534647,90.10196966069572,98.25391453865278,88.93545452186733,369.6843192660273,
4.123,2dm-2760,2dm-3816,mvc-11600,bottom-up,ZrO2,O2 Zr1,AB2,O-Zr,2,mvc-11600_sub_round2highcri2-static,164,P-3m1,O|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",4.123,-1.9848,-6.1078,False,False,-27.81199189,-9.270663963333334,-25.19892193,-8.399640643333333,-9.270663963333334,-8.399640643333333,-0.0,-0.0,,0.23388844833333344,False,3.2982460000075795,3.298246188388914,21.937284000000773,89.99996931324137,90.00003043060302,120.00026012467885,206.67048784005678,
0.0,2dm-2761,,mp-977242,bottom-up,Zn3N,N1 Zn3,AB3,N-Zn,2,mp-977242_sub_round2highcri2-relax,191,P6/mmm,N|Zn,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-8.60454773,-2.1511369325,-0.99755917,-0.2493897925,-2.1511369325,-0.2493897925,0.0002097,0.0002097,0.20364354875,0.8117812834375,False,4.753831220001014,4.753827994276486,20.000000000000096,90.0000055795856,89.99998884084147,120.00008950860561,391.42400647648384,
0.0,2dm-2762,2dm-4510,mvc-11234,bottom-up,Te2Os,Os1 Te2,AB2,Os-Te,2,mvc-11234_sub_round2highcri2-static,164,P-3m1,Os|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.77833574,-5.59277858,-13.68973315,-4.563244383333333,-5.59277858,-4.563244383333333,0.2744883,0.2744883,,0.31549445916666663,False,3.857007,3.857006711397454,22.670328,90.0,90.0,119.9999938986786,292.07156899017633,
0.23439999999999994,2dm-2763,,mp-553955,bottom-up,Nb2O3,Nb2 O3,A2B3,Nb-O,2,mp-553955_sub_round2highcri2-relax,5,C2,Nb|O,5,C2,2,monoclinic,spglib,C 2y,0.23439999999999994,-2.471,-2.7054,False,True,-42.08931061,-8.417862121999999,-36.28133178,-7.256266356,-8.417862121999999,-7.256266356,3.9945951,3.9945951,,0.832822929333334,False,6.597409024373406,6.606499412673248,20.29445196077061,75.5984134773266,74.90089324078586,60.20715675554963,733.5853180000807,
4.1033,2dm-2764,2dm-4378,mvc-12466,bottom-up,ZrO2,O2 Zr1,AB2,O-Zr,2,mvc-12466_sub_round2highcri2-relax,11,P2_1/m,O|Zr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,4.1033,-1.9977,-6.101,False,False,-111.24585194,-9.270487661666666,-100.79628741,-8.399690617500001,-9.270487661666666,-8.399690617500001,-0.0,-0.0,,0.2340647500000017,False,5.712693833530805,6.595624110004978,21.973675175016428,89.99985931313658,90.05422103829206,89.99999594560374,827.9409279387179,
0.0,2dm-2765,2dm-4722,mvc-13958,bottom-up,I5N,I5 N1,AB5,I-N,2,mvc-13958_sub_round2highcri2-static,10,P2/m,I|N,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-11.06061717,-1.843436195,-8.7668051,-1.4611341833333331,-1.843436195,-1.4611341833333331,2.9727274,2.9727274,0.13472630166666688,0.7649824687500002,False,4.672209250311141,9.999620258054904,23.758556264134466,90.09882979698601,89.99775064174273,85.35592214699584,1106.3613662284813,
2.3076,2dm-2766,2dm-5160,mvc-5746,bottom-up,NO2,N1 O2,AB2,N-O,2,mvc-5746_sub_round2highcri2-relax,2,P-1,N|O,2,P-1,-1,triclinic,spglib,-P 1,2.3076,-4.5787,-6.8863,False,False,,,-67.24337953,-5.603614960833333,,-5.603614960833333,-0.0004449,-0.0004449,,,False,3.380609127034417,11.53959949226363,23.27223949158847,113.58693083992388,91.4575410575255,87.98711793035268,831.4439140339463,
0.0,2dm-2767,,mvc-9642,bottom-up,NO2,N1 O2,AB2,N-O,2,mvc-9642_sub_round2highcri2-relax,1,P1,N|O,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,,,-65.86178385,-5.488481987499999,,-5.488481987499999,-0.856087,-0.856087,-0.7070155941666663,,False,5.789767026599845,5.5406289856917175,23.316536081926493,97.53901861345388,95.92887529658456,117.72197659600536,644.7805721840477,
0.0,2dm-2768,2dm-3175,mp-1008600,bottom-up,ZrBi2,Bi2 Zr1,AB2,Bi-Zr,2,mp-1008600_sub_round2highcri2-static,164,P-3m1,Bi|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.81412117,-5.604707056666666,-11.31835494,-3.7727849800000004,-5.604707056666666,-3.7727849800000004,2.8e-06,2.8e-06,0.08028062666666624,0.1197748883333336,False,3.3968340000001476,3.3968349014559127,21.950498000000227,89.99999191331857,90.00000261022917,120.00002756546763,219.3429356488514,
0.0,2dm-2769,2dm-4448,mp-542449,bottom-up,La5F8,F8 La5,A5B8,F-La,2,mp-542449_sub_round2highcri2-relax,10,P2/m,F|La,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-80.38662252,-6.183586347692308,-67.14948368,-5.165344898461539,-6.183586347692308,-5.165344898461539,-0.0121721,-0.0121721,,0.29459759982905886,False,3.8613563460012417,13.514197401378457,25.19411025659663,92.06235256416926,89.98611318555565,90.16992974146801,1313.85019352021,
0.19589999999999996,2dm-2770,2dm-4593,mp-33154,bottom-up,CuF2,Cu1 F2,AB2,Cu-F,2,mp-33154_sub_round2highcri2-static,115,P-4m2,Cu|F,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.19589999999999996,-5.7815,-5.9774,False,False,-12.07509538,-4.0250317933333335,-6.7498758,-2.2499586,-4.0250317933333335,-2.2499586,1.0000203,1.0000203,,0.10339045166666683,False,3.583826009077729,3.5817360009562402,23.530221070912596,89.99594544772911,89.99259371532031,89.99913675463662,302.04141197197737,
0.0,2dm-2771,2dm-4660,mvc-14624,bottom-up,CrBi,Bi1 Cr1,AB,Bi-Cr,2,mvc-14624_sub_round2highcri2-static,12,C2/m,Bi|Cr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-24.31203496,-6.07800874,-15.90800843,-3.9770021075,-6.07800874,-3.9770021075,-2.2e-06,-2.2e-06,0.11452811999999968,0.6894656575000013,False,3.3271546651649664,3.3264720181011596,23.664194400006814,83.80931836486779,83.79000574549272,87.48347492883687,258.71491799679626,
4.213,2dm-2772,2dm-4513,mp-684652,bottom-up,SrBr2,Br2 Sr1,AB2,Br-Sr,2,mp-684652_sub_round2highcri2-relax,5,C2,Br|Sr,5,C2,2,monoclinic,spglib,C 2y,4.213,0.966,-3.247,True,False,-33.14356927,-3.6826188077777777,-27.71474624,-3.0794162488888888,-3.6826188077777777,-3.0794162488888888,0.0,0.0,,0.12090167805555563,False,7.246806552475744,5.118470221834969,26.413867007614602,66.23558739214737,90.00181413957792,135.04276966982295,568.6659373956211,
0.0,2dm-2773,2dm-5245,mvc-13985,bottom-up,PbI4,I4 Pb1,AB4,I-Pb,2,mvc-13985_sub_round2highcri2-relax,50,Pban,I|Pb,50,Pban,mmm,orthorhombic,spglib,P 2 2 -1ab,0.0,,,False,True,-22.66463771,-2.266463771,-15.23706523,-1.523706523,-2.266463771,-1.523706523,-7.5e-06,-7.5e-06,,0.09471530749999912,False,6.463282110911873,8.396270005224334,22.39592147790767,88.87353191988552,89.74936856649464,89.94814233599791,1215.1228921441104,
2.4989000000000003,2dm-2774,2dm-4316,mp-635425,bottom-up,InCl3,Cl3 In1,AB3,Cl-In,2,mp-635425_sub_round2highcri2-relax,6,Pm,Cl|In,6,Pm,m,monoclinic,spglib,P -2y,2.4989000000000003,-3.0097,-5.5086,True,False,-24.7452806,-3.093160075,-18.03166388,-2.253957985,-3.093160075,-2.253957985,0.0,0.0,,0,False,5.081511946095862,7.381677361187484,23.002892311775785,73.29319147998622,89.75571805013651,89.95265526864826,826.4108631029643,
0.0,2dm-2775,2dm-5221,mvc-13836,bottom-up,TaI5,I5 Ta1,AB5,I-Ta,2,mvc-13836_sub_round2highcri2-static,47,Pmmm,I|Ta,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-21.08417038,-3.5140283966666668,-17.40792333,-2.901320555,-3.5140283966666668,-2.901320555,-4.4e-06,-4.4e-06,,0.18598073562499984,False,3.7531253065573233,10.82791299717845,23.74202839210942,88.48306730041405,90.02214834522277,89.46783469737163,964.4608315411568,
0.0,2dm-2776,,mp-977242,bottom-up,Zn3Sb,Sb1 Zn3,AB3,Sb-Zn,2,mp-977242_sub_round2highcri2-static,191,P6/mmm,Sb|Zn,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-6.41740127,-1.6043503175,1.77662307,0.4441557675,-1.6043503175,0.4441557675,3.61e-05,3.61e-05,0.43745345,0.39566950281250013,False,5.487560000754616,5.491376208431635,20.00000000000145,89.99995746733029,90.00001903506454,119.97511235005362,522.0714772173482,
0.0,2dm-2777,2dm-5476,mvc-6392,bottom-up,CrI5,Cr1 I5,AB5,Cr-I,2,mvc-6392_sub_round2highcri2-relax,13,P2/c,Cr|I,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,,,-26.60453711,-2.2170447591666664,,-2.2170447591666664,6.6399906,6.6399906,,,False,5.134418699728175,12.30563726589941,23.52370612187535,89.91874382813414,89.98715285538253,89.30075285166456,1486.169508678917,
2.8825000000000003,2dm-2778,2dm-4513,mp-684652,bottom-up,SrI2,I2 Sr1,AB2,I-Sr,2,mp-684652_sub_round2highcri2-relax,12,C2/m,I|Sr,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.8825000000000003,-0.2531,-3.1356,False,False,-28.71308754,-3.19034306,-22.76926167,-2.5299179633333333,-3.19034306,-2.5299179633333333,-0.0,-0.0,,0.09822209583333352,False,4.4897387993735345,8.63196508152072,24.22251387969877,89.32432778773871,90.01471386303783,105.04933831033343,906.4864798747496,
0.0,2dm-2779,2dm-4883,mp-29663,bottom-up,RhC3,C3 Rh1,AB3,C-Rh,2,mp-29663_sub_round2highcri2-relax,187,P-6m2,C|Rh,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-21.51558963,-5.3788974075,-19.55652925,-4.8891323125,-5.3788974075,-4.8891323125,1.6041193,1.6041193,1.4052079812500002,3.378520231874999,False,3.467062420084072,3.467064950821189,24.98163800060261,90.00026058811068,89.99922920328233,119.99972894387604,260.0616819581448,
0.0,2dm-2780,2dm-3175,mp-1008600,bottom-up,HfSb2,Hf1 Sb2,AB2,Hf-Sb,2,mp-1008600_sub_round2highcri2-relax,164,P-3m1,Hf|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.69187367,-6.230624556666666,-15.75156164,-5.2505205466666665,-6.230624556666666,-5.2505205466666665,-4e-07,-4e-07,0.0660642866666663,0.2535697516666673,False,3.2776091200045543,3.277609052545705,21.950498000041627,90.00019030536879,89.9998075499859,119.99998700035361,204.21581696109763,
1.5408,2dm-2781,2dm-4472,mp-561779,bottom-up,Mo3O8,Mo3 O8,A3B8,Mo-O,2,mp-561779_sub_round2highcri2-relax,164,P-3m1,Mo|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.5408,-3.7798,-5.3206,False,False,-77.28026407,-7.025478551818182,-67.06809597,-6.097099633636364,-7.025478551818182,-6.097099633636364,2.0000074,2.0000074,,0.11341686831168829,True,6.02584950500577,6.08780157338218,22.27552779989963,90.37600001684049,90.03173655823502,119.65682546270476,710.0931922718179,
0.0,2dm-2782,2dm-3089,mp-13862,bottom-up,B13As2,As2 B13,A2B13,As-B,2,mp-13862_sub_round2highcri2-relax,164,P-3m1,As|B,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-85.63196587,-5.708797724666667,-83.58748091,-5.5724987273333335,-5.708797724666667,-5.5724987273333335,-0.0460034,-0.0460034,0.030184517333332828,0.8592311635555561,False,4.876814960000443,4.87681053071339,25.085618000004544,90.00006879709146,89.99996080586219,120.00004556206677,516.686836875349,
0.028400000000000425,2dm-6454,2dm-5126,mvc-11686,bottom-up,CO2,C1 O2,AB2,C-O,2,mvc-11686_sub_round2highcri2-static,156,P3m1,C|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.028400000000000425,-4.5031,-4.5315,True,False,-76.7752717,-6.397939308333334,-72.31508098,-6.026256748333334,-6.397939308333334,-6.026256748333334,-0.0,-0.0,,1.2826599591666668,False,4.828364000002589,4.828386386189593,22.029164000025535,90.00009553264162,90.00007461302057,119.99993520268025,444.76535581511087,
0.0,2dm-2784,2dm-5221,mvc-13836,bottom-up,VCl5,Cl5 V1,AB5,Cl-V,2,mvc-13836_sub_round2highcri2-static,47,Pmmm,Cl|V,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-22.584845,-3.7641408333333337,-18.60852309,-3.1014205149999996,-3.7641408333333337,-3.1014205149999996,0.0004184,0.0004184,0.08692506000000044,0.2514659566666668,False,3.2170885027411043,8.848048891001337,23.74580602098872,90.00212257728153,89.99540703017307,89.57354989479357,675.9046072555476,
0.0,2dm-2785,2dm-4883,mp-29663,bottom-up,IrC3,C3 Ir1,AB3,C-Ir,2,mp-29663_sub_round2highcri2-static,187,P-6m2,C|Ir,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-23.8344635,-5.958615875,-22.33605508,-5.58401377,-5.958615875,-5.58401377,1.5968446,1.5968446,1.2028119549999996,3.175507334375,False,3.457785002790804,3.4577849448651374,24.981638000361166,89.99946962219066,90.00053345660298,119.99544656548834,258.6827284564345,
0.0,2dm-2786,2dm-5191,mp-684588,bottom-up,P4C3,C3 P4,A3B4,C-P,2,mp-684588_sub_round2highcri2-static,5,C2,C|P,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-43.66963797,-6.238519709999999,-43.91913949,-6.274162784285714,-6.238519709999999,-6.274162784285714,1.7e-06,1.7e-06,-0.048807191428571706,0.8033933864455785,False,2.853908149801777,2.853575536689015,28.04089997712586,95.2393311450956,95.24148723461388,68.65573993744944,211.39262822843438,
0.007500000000000284,2dm-2787,,mp-685068,bottom-up,YbF3,F3 Yb1,AB3,F-Yb,2,mp-685068_sub_round2highcri2-relax,2,P-1,F|Yb,2,P-1,-1,triclinic,spglib,-P 1,0.007500000000000284,-7.4654,-7.4729,True,False,-37.74501927,-4.71812740875,-28.34860521,-3.54357565125,-4.71812740875,-3.54357565125,1.87445,1.87445,0.31888250750000013,0.166498984375,False,6.634872593671378,6.507458629203845,22.857640309010712,91.27936380963114,88.96552446375455,120.03270270809003,854.1631386901539,
0.0,2dm-2788,,mp-7096,bottom-up,Os3S4,Os3 S4,A3B4,Os-S,2,mp-7096_sub_round2highcri2-relax,164,P-3m1,Os|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-49.23944597,-7.034206567142857,-42.84161809,-6.120231155714285,-7.034206567142857,-6.120231155714285,0.0001099,0.0001099,,0.4440631850000001,False,3.6057396000147595,3.605739586738513,27.54202200001392,89.99989777125916,90.00009806351248,120.00032198337159,310.1085647480223,
0.0,2dm-2789,2dm-4660,mvc-14624,bottom-up,SbW,Sb1 W1,AB,Sb-W,2,mvc-14624_sub_round2highcri2-static,12,C2/m,Sb|W,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-32.9697361,-8.242434025,-28.05270459,-7.0131761475,-8.242434025,-7.0131761475,-2.81e-05,-2.81e-05,0.08891061749999984,0.3012596725000005,False,3.240180494747939,3.2400246154307224,24.123185140155808,73.99274388728224,73.95261095612011,90.04768705650697,233.13104614897654,
0.0,2dm-2790,,mp-672271,bottom-up,VTe2,Te2 V1,AB2,Te-V,2,mp-672271_sub_round2highcri2-relax,191,P6/mmm,Te|V,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-13.7327807,-4.577593566666667,-10.39384894,-3.4646163133333334,-4.577593566666667,-3.4646163133333334,3.325289,3.325289,0.703209685833333,0.8675896600000002,False,3.294542,3.294541942985398,24.827437,90.0,90.0,120.00000057247046,233.3740736764104,
0.9263999999999992,2dm-2791,2dm-4316,mp-635425,bottom-up,TlBr3,Br3 Tl1,AB3,Br-Tl,2,mp-635425_sub_round2highcri2-static,1,P1,Br|Tl,1,P1,1,triclinic,spglib,P 1,0.9263999999999992,-4.0829,-5.0093,False,False,-17.83550398,-2.2294379975,-11.51949107,-1.43993638375,-2.2294379975,-1.43993638375,0.0,0.0,,0.07809657125000014,False,5.261657437336452,8.140144323151834,22.991596295494404,73.74622543953954,90.16808860421598,89.85401958830582,945.3762825793261,
0.0,2dm-2792,,mp-672271,bottom-up,VSe2,Se2 V1,AB2,Se-V,2,mp-672271_sub_round2highcri2-relax,191,P6/mmm,Se|V,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-14.83572037,-4.945240123333334,-11.96089682,-3.9869656066666668,-4.945240123333334,-3.9869656066666668,2.4076496,2.4076496,0.866002065,1.1025910299999993,False,2.983554284854877,2.9836280357441765,24.82743700000001,89.99999814187218,90.00000301321465,119.96108919685005,191.47465389712065,
0.0,2dm-2793,2dm-4970,mp-685151,bottom-up,ZrO,O1 Zr1,AB,O-Zr,2,mp-685151_sub_round2highcri2-relax,129,P4/nmm,O|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-109.73655723,-9.1447131025,-97.90501699,-8.158751415833333,-9.1447131025,-8.158751415833333,-4.05e-05,-4.05e-05,,0.16641067599999992,False,3.086236101295808,3.086235744494019,33.65844799124456,90.00127989010389,90.00015349651126,89.9750888224724,320.5917110649811,
0.0,2dm-2794,2dm-4660,mvc-14624,bottom-up,BiMo,Bi1 Mo1,AB,Bi-Mo,2,mvc-14624_sub_round2highcri2-relax,12,C2/m,Bi|Mo,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-28.58835759,-7.1470893975,-20.88532032,-5.22133008,-7.1470893975,-5.22133008,5.4e-06,5.4e-06,-0.31598506500000045,0.23320460000000054,False,3.2913197913862637,3.2961108891168376,24.05638401275453,73.5626496591869,73.53553474262804,90.0268844867796,239.12203425252625,
0.0,2dm-2795,2dm-4494,mp-705439,bottom-up,AgO2,Ag1 O2,AB2,Ag-O,2,mp-705439_sub_round2highcri2-static,47,Pmmm,Ag|O,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-11.14559141,-3.7151971366666667,-7.4474954,-2.4824984666666667,-3.7151971366666667,-2.4824984666666667,1.0064339,1.0064339,0.3304361566666665,0.37656676305555603,False,2.60781801166224,7.119233186831431,20.000000614365614,89.97376596059189,90.00994299539737,90.00441727595901,371.3132564685565,
5.5163,2dm-2796,2dm-3879,mp-673168,bottom-up,CO2,C1 O2,AB2,C-O,2,mp-673168_sub_round2highcri2-relax,5,C2,C|O,5,C2,2,monoclinic,spglib,C 2y,5.5163,-1.476,-6.9923,False,False,-65.7661977,-7.307355300000001,-62.24394185,-6.9159935388888885,-7.307355300000001,-6.9159935388888885,-0.0,-0.0,,0.37324396749999966,False,4.040624403469934,4.04066951604634,24.56344912656946,84.07516828842249,84.07513195394796,68.74969344004852,370.8399663133927,
2.8531999999999997,2dm-2797,2dm-4513,mp-684652,bottom-up,MgI2,I2 Mg1,AB2,I-Mg,2,mp-684652_sub_round2highcri2-relax,5,C2,I|Mg,5,C2,2,monoclinic,spglib,C 2y,2.8531999999999997,-0.9855,-3.8387,False,False,-22.14263788,-2.4602930977777775,-14.70540518,-1.633933908888889,-2.4602930977777775,-1.633933908888889,0.0,0.0,,0.14991373555555576,False,6.3809383557977215,7.598186925108622,24.60493623080869,91.95457796746908,89.99647669713873,114.82785726179955,1081.912428929445,
0.0,2dm-2798,2dm-4722,mvc-13958,bottom-up,AsF5,As1 F5,AB5,As-F,2,mvc-13958_sub_round2highcri2-static,47,Pmmm,As|F,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-22.45281375,-3.742135625,-17.40925692,-2.90154282,-3.742135625,-2.90154282,0.0104665,0.0104665,,0.6278210874999997,False,3.472602000835253,4.707602001128493,23.75860600003041,90.00008968227665,89.99983550848283,90.00250755621543,388.39685536018044,
0.0,2dm-2799,2dm-4068,mvc-13455,bottom-up,CrBi2,Bi2 Cr1,AB2,Bi-Cr,2,mvc-13455_sub_round2highcri2-static,2,P-1,Bi|Cr,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-32.51414576,-5.419024293333333,-20.35804395,-3.3930073249999997,-5.419024293333333,-3.3930073249999997,1.37e-05,1.37e-05,,0.3920402833333343,False,5.8612041872923175,3.4491753140849477,23.42082319281739,73.3674107493582,72.52553815803542,91.25330036650722,429.7137271456226,
0.8839000000000001,2dm-2800,2dm-4847,mp-971683,bottom-up,Ge3N4,Ge3 N4,A3B4,Ge-N,2,mp-971683_sub_round2highcri2-static,187,P-6m2,Ge|N,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.8839000000000001,-2.4452,-3.3291,False,False,-38.69962134,-5.528517334285715,-30.41658758,-4.345226797142858,-5.528517334285715,-4.345226797142858,-0.0,-0.0,,1.257587502142857,False,6.1676060001823245,6.167660460945787,20.011135001984695,89.99845505875734,90.00037477218093,120.00050425993443,659.2303994652466,
1.4266999999999994,2dm-2801,2dm-5855,mvc-14734,bottom-up,SO3,O3 S1,AB3,O-S,2,mvc-14734_sub_round2highcri2-relax,157,P31m,O|S,157,P31m,3m,trigonal,spglib,P 3 -2,1.4266999999999994,-5.1717,-6.5984,True,False,-59.37335117,-4.947779264166667,-53.44217487,-4.4535145725000005,-4.947779264166667,-4.4535145725000005,-0.0,-0.0,,0.8541783406250003,False,5.833960818608435,5.83621172109437,23.517853066475197,90.00718333319361,89.9966827573746,119.97638594922705,693.6272379053371,
1.3628,2dm-2802,2dm-5329,mp-752602,bottom-up,Br3N,Br3 N1,AB3,Br-N,2,mp-752602_sub_round2highcri2-relax,14,P2_1/c,Br|N,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.3628,-3.2663,-4.6291,False,False,-41.6866159,-2.60541349375,-36.891506,-2.305719125,-2.60541349375,-2.305719125,0.0,0.0,0.10032328562500004,0.6044656381550002,False,7.160896650708856,10.617369800613142,23.70632655963087,90.00949665154354,108.2848504876348,89.99511871293694,1711.3839233785018,
2.1289,2dm-2803,2dm-4906,mp-995181,bottom-up,GeC,C1 Ge1,AB,C-Ge,2,mp-995181_sub_round2highcri2-static,187,P-6m2,C|Ge,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,2.1289,-1.5561,-3.685,True,False,-12.14097696,-6.07048848,-9.64257264,-4.82128632,-6.07048848,-4.82128632,0.0,0.0,,0.8529956137500001,False,3.241780000152077,3.2417745918342318,20.769747000034783,90.00010782631009,89.99980680165993,120.00115411438439,189.02669448849454,
0.0,2dm-2804,,mp-977242,bottom-up,Zn3As,As1 Zn3,AB3,As-Zn,2,mp-977242_sub_round2highcri2-static,191,P6/mmm,As|Zn,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-7.3390922,-1.83477305,0.50540953,0.1263523825,-1.83477305,0.1263523825,-1.9e-06,-1.9e-06,0.37144848875,0.37279340710937525,False,5.231480000062794,5.231481338039734,20.000000000041652,90.00020080366754,89.9998011630595,120.00051996522846,474.0319361191986,
4.186299999999999,2dm-2805,2dm-4743,mp-638765,bottom-up,B2O3,B2 O3,A2B3,B-O,2,mp-638765_sub_round2highcri2-relax,8,Cm,B|O,8,Cm,m,monoclinic,spglib,C -2y,4.186299999999999,-1.1073,-5.2936,False,False,-39.63134211,-7.926268422,-38.15137697,-7.630275394,-7.926268422,-7.630275394,0.0,0.0,-0.5097860469999995,0.09834965333333301,False,2.412619404951771,5.0831176659371335,23.09105703552599,96.23661256417171,106.0382425580622,76.58341461682097,264.4300345974989,
0.0,2dm-2806,2dm-5191,mp-684588,bottom-up,Si3N4,N4 Si3,A3B4,N-Si,2,mp-684588_sub_round2highcri2-relax,12,C2/m,N|Si,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,False,-49.44903371,-7.0641476728571435,-48.67969631,-6.95424233,-7.0641476728571435,-6.95424233,0.0,0.0,0.09390226285714309,1.1176540278571414,False,2.841990466308312,2.841999372030405,27.960790443697995,96.50734936751863,96.50410236292703,60.00684257274357,193.91318856897445,
0.0,2dm-2807,2dm-4883,mp-29663,bottom-up,IrPb3,Ir1 Pb3,AB3,Ir-Pb,2,mp-29663_sub_round2highcri2-static,187,P-6m2,Ir|Pb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-16.94987536,-4.23746884,-8.72308176,-2.18077044,-4.23746884,-2.18077044,0.0094791,0.0094791,0.56860921,0.7647830625000003,False,4.510332,4.510332420757144,24.981638,90.0,90.0,120.00001158250245,440.1174157744249,
0.0,2dm-2808,2dm-3946,mp-7925,bottom-up,HoN2,Ho1 N2,AB2,Ho-N,2,mp-7925_sub_round2highcri2-static,21,C222,Ho|N,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-18.27815403,-6.09271801,-16.12788014,-5.375960046666666,-6.09271801,-5.375960046666666,2.9549808,2.9549808,1.1993968666666674,2.0236746825400003,False,3.6878210010499424,3.8439670456549178,24.92707100000004,89.99999688057058,90.00000229859123,118.66785722828475,310.045910257324,
0.0,2dm-2809,2dm-4883,mp-29663,bottom-up,CoGe3,Co1 Ge3,AB3,Co-Ge,2,mp-29663_sub_round2highcri2-relax,187,P-6m2,Co|Ge,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-18.01415996,-4.50353999,-8.90378703,-2.2259467575,-4.50353999,-2.2259467575,-4.1e-06,-4.1e-06,0.5299998100000001,0.8544906225000002,False,3.823243205185998,3.8234946848045235,24.98163803232268,89.99837640629629,90.00476456690137,120.00141900873831,316.2552528129467,
1.0154,2dm-2810,2dm-5191,mp-684588,bottom-up,Ge3N4,Ge3 N4,A3B4,Ge-N,2,mp-684588_sub_round2highcri2-relax,12,C2/m,Ge|N,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.0154,-0.5062,-1.5216,False,False,-43.89882183,-6.271260261428572,-36.41380976,-5.201972822857143,-6.271260261428572,-5.201972822857143,-0.0,-0.0,0.022807121428571442,0.5148445749999997,False,3.0714935497397264,3.0715462607891406,28.182583786651822,97.05658438265125,97.0586508280051,60.02609417642957,227.98990812886592,
0.2570999999999999,2dm-2811,2dm-5264,mp-985587,bottom-up,Tl2O3,O3 Tl2,A2B3,O-Tl,2,mp-985587_sub_round2highcri2-relax,150,P321,O|Tl,150,P321,32,trigonal,spglib,"P 3 2""",0.2570999999999999,-3.3195,-3.5766,True,False,-66.49626234,-4.4330841560000005,-49.58898645,-3.30593243,-4.4330841560000005,-3.30593243,-0.0,-0.0,,0.17181377549999954,False,5.980524000148804,5.980430986457114,24.18447097928981,89.99698767716806,90.00061209925126,119.99998999942275,749.0986032383591,
0.0,2dm-2812,2dm-4660,mvc-14624,bottom-up,PW,P1 W1,AB,P-W,2,mvc-14624_sub_round2highcri2-static,12,C2/m,P|W,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-36.35381673,-9.0884541825,-32.52356035,-8.1308900875,-9.0884541825,-8.1308900875,-1.8e-06,-1.8e-06,0.4137101800000007,0.4673156837499999,False,3.1326496595454145,3.132605772723564,24.27275824275735,71.96506699737745,71.95100994118727,89.88565634438,214.18342259542746,
0.0,2dm-2813,,mp-685068,bottom-up,YbI3,I3 Yb1,AB3,I-Yb,2,mp-685068_sub_round2highcri2-relax,147,P-3,I|Yb,147,P-3,-3,trigonal,spglib,-P 3,0.0,,,False,True,-20.31804264,-2.53975533,-14.83370765,-1.85421345625,-2.53975533,-1.85421345625,1.0130421,1.0130421,0.09967032375000007,0.23368498999999998,False,7.092207054955253,7.095320518702552,22.858727114379214,89.99151956265399,90.00945902575576,120.08819582580514,995.2895405564699,
2.3306999999999993,2dm-2814,2dm-5398,mvc-14580,bottom-up,NO2,N1 O2,AB2,N-O,2,mvc-14580_sub_round2highcri2-relax,2,P-1,N|O,2,P-1,-1,triclinic,spglib,-P 1,2.3306999999999993,-4.496,-6.8267,False,False,,,-67.35473841,-5.6128948675,,-5.6128948675,-0.0005139,-0.0005139,,,False,3.514593994891604,9.753540855020509,23.791621836768954,74.8433028139848,85.42700388301958,82.86321475444896,780.1504687402693,
0.0,2dm-2815,,mp-7096,bottom-up,Ru3S4,Ru3 S4,A3B4,Ru-S,2,mp-7096_sub_round2highcri2-relax,164,P-3m1,Ru|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-45.80244513,-6.5432064471428575,-39.19996811,-5.599995444285715,-6.5432064471428575,-5.599995444285715,0.5404051,0.5404051,0.033058168571427515,0.26244339071428424,False,3.536289880011854,3.5362857795633396,27.542022000369354,90.00059368095364,89.99972194151783,120.00015052228332,298.2778517815717,
0.0,2dm-2816,2dm-5221,mvc-13836,bottom-up,TaCl5,Cl5 Ta1,AB5,Cl-Ta,2,mvc-13836_sub_round2highcri2-relax,47,Pmmm,Cl|Ta,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-26.02027408,-4.336712346666666,-22.69394242,-3.7823237366666667,-4.336712346666666,-3.7823237366666667,-2e-07,-2e-07,,0.5221427580555558,False,4.371328537623244,6.261025296089333,23.745806000007203,89.99991921953024,90.00003672043815,89.98633107266949,649.8989115250649,
0.0,2dm-2817,2dm-5191,mp-684588,bottom-up,Pb3N4,N4 Pb3,A3B4,N-Pb,2,mp-684588_sub_round2highcri2-relax,5,C2,N|Pb,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-41.44414569,-5.920592241428571,-34.76229391,-4.966041987142857,-5.920592241428571,-4.966041987142857,-3.1e-06,-3.1e-06,0.05718758142857183,0.21584625435428606,False,3.351351981063587,3.3502075781745084,28.33719345266753,74.25613538857773,74.2560379340422,71.56082638325542,284.4450912330717,
0.0,2dm-2818,2dm-3175,mp-1008600,bottom-up,ZrP2,P2 Zr1,AB2,P-Zr,2,mp-1008600_sub_round2highcri2-static,164,P-3m1,P|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-19.63066752,-6.54355584,-18.00118107,-6.00039369,-6.54355584,-6.00039369,-0.0001626,-0.0001626,0.20624857333333324,0.8750991441666676,False,3.655775018180687,3.656322923303411,21.95047012404347,90.00260585906133,90.01068512168197,119.99213325067576,254.1165041099674,
0.0,2dm-2819,2dm-5442,mp-556485,bottom-up,CdTe,Cd1 Te1,AB,Cd-Te,2,mp-556485_sub_round2highcri2-relax,156,P3m1,Cd|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-55.96177763,-2.331740734583333,-23.49153534,-0.9788139724999999,-2.331740734583333,-0.9788139724999999,-1.0049294,-1.0049294,,0.1593567604166668,False,4.672126193189806,4.669348906536631,56.550333243755254,90.01476799548377,90.00146839185292,120.015715415651,1068.2376336344134,
0.0,2dm-2820,2dm-4722,mvc-13958,bottom-up,BiCl5,Bi1 Cl5,AB5,Bi-Cl,2,mvc-13958_sub_round2highcri2-relax,47,Pmmm,Bi|Cl,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,False,-14.99053637,-2.4984227283333333,-11.35420036,-1.8923667266666666,-2.4984227283333333,-1.8923667266666666,5.4e-06,5.4e-06,,0.11208506432999998,False,6.01603250282957,5.327721328347995,23.758606000000217,90.00001489735808,90.00000386303861,89.94364688415253,761.5044050752698,
3.1189000000000004,2dm-2821,2dm-3783,mp-684956,bottom-up,Ga2O3,Ga2 O3,A2B3,Ga-O,2,mp-684956_sub_round2highcri2-relax,164,P-3m1,Ga|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.1189000000000004,-2.759,-5.8779,False,False,,,-23.18992845,-4.63798569,,-4.63798569,-0.0054447,-0.0054447,0.02587142300000078,,False,3.0195506000399677,3.0195504897369965,24.62923400043227,90.0005935555859,89.99941783067827,119.99990786184595,194.47623913389594,
0.0,2dm-2822,2dm-5476,mvc-6392,bottom-up,CrF5,Cr1 F5,AB5,Cr-F,2,mvc-6392_sub_round2highcri2-relax,25,Pmm2,Cr|F,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-51.94968587,-4.329140489166667,-36.96573407,-3.080477839166667,-4.329140489166667,-3.080477839166667,3.3403788,3.3403788,,0.45574061874999927,True,3.3912663201270057,7.854318360534247,23.52609195242364,89.9986703850103,90.00098079201891,89.99991815162147,626.6429923152542,
0.0,2dm-2823,2dm-3525,mp-20662,bottom-up,NiC4,C4 Ni1,AB4,C-Ni,2,mp-20662_sub_round2highcri2-relax,1,P1,C|Ni,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-82.71977748,-8.271977748000001,-76.85298661,-7.685298661,-8.271977748000001,-7.685298661,1.5762339,1.5762339,,0.263614647999999,False,4.245763027615211,2.452341262208163,23.05579382003987,87.01384169464023,90.9125406706822,89.9882495351642,239.70180821506796,
0.0,2dm-2824,,mp-977242,bottom-up,Cd3N,Cd3 N1,AB3,Cd-N,2,mp-977242_sub_round2highcri2-relax,191,P6/mmm,Cd|N,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-6.70180863,-1.6754521575,0.63644452,0.15911113,-1.6754521575,0.15911113,-0.0003842,-0.0003842,0.66946228875,0.998716655655,False,5.381489322841269,5.38147011315749,20.000000000002345,89.99994935910401,90.00004508903895,120.00383531175133,501.5881381171957,
0.0,2dm-2825,2dm-4702,mvc-15907,bottom-up,WI5,I5 W1,AB5,I-W,2,mvc-15907_sub_round2highcri2-static,47,Pmmm,I|W,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-20.04420732,-3.34070122,-16.27792425,-2.7129873750000004,-3.34070122,-2.7129873750000004,1.001585,1.001585,,0.08511916666666597,False,3.683673250040508,10.55751077904953,23.8220450000064,90.00006560782563,90.00004803912101,89.89165860595465,926.4476800663923,
2.9693,2dm-2826,2dm-4454,mp-636827,bottom-up,ZrO2,O2 Zr1,AB2,O-Zr,2,mp-636827_sub_round2highcri2-relax,25,Pmm2,O|Zr,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,2.9693,-2.2281,-5.1974,True,False,-107.30678942,-8.942232451666667,-96.45197436,-8.037664529999999,-8.942232451666667,-8.037664529999999,0.0,0.0,,0.5623199600000017,False,6.893913650002794,6.942470355702119,22.032772000018838,90.00014359620255,89.99996643861145,119.7688010544424,915.3490184660888,
0.0,2dm-2827,,mp-680599,bottom-up,TaCo3,Co3 Ta1,AB3,Co-Ta,2,mp-680599_sub_round2highcri2-relax,191,P6/mmm,Co|Ta,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-173.46634471,-7.227764362916666,-128.48384213,-5.353493422083333,-7.227764362916666,-5.353493422083333,16.8497404,16.8497404,0.5198807304166664,1.2997730345833336,False,8.169675243764779,8.170124387246267,24.03026300000728,89.99991799590696,90.00000660608686,120.00166019522125,1389.0419170992939,
0.0,2dm-2828,2dm-5476,mvc-6392,bottom-up,MoI5,I5 Mo1,AB5,I-Mo,2,mvc-6392_sub_round2highcri2-relax,13,P2/c,I|Mo,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,,-36.89583505,-3.0746529208333335,-29.28486014,-2.4404050116666665,-3.0746529208333335,-2.4404050116666665,1.9969128,1.9969128,,0.0016202891666665664,False,3.8662345907394067,19.389606704807555,23.524558917967145,90.15242462369062,90.0537446405824,79.75798032217487,1735.4060223258505,
2.9429000000000003,2dm-2829,2dm-5329,mp-752602,bottom-up,PBr3,Br3 P1,AB3,Br-P,2,mp-752602_sub_round2highcri2-relax,14,P2_1/c,Br|P,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.9429000000000003,-1.9194,-4.8623,False,False,-46.92497558,-2.93281097375,-42.55235677,-2.659522298125,-2.93281097375,-2.659522298125,-0.0,-0.0,0.08395756374999985,0.031538536874999856,False,7.520492833960433,11.598346990123181,23.660050999657084,90.00029372786825,106.2716809064039,89.99968071733575,1981.0887316243113,
0.0,2dm-2830,,mp-680599,bottom-up,TaRh3,Rh3 Ta1,AB3,Rh-Ta,2,mp-680599_sub_round2highcri2-static,191,P6/mmm,Rh|Ta,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-185.74241897,-7.739267457083333,-133.40641588,-5.5586006616666666,-7.739267457083333,-5.5586006616666666,5.244624,5.244624,,1.3484065379166665,False,8.842716103647453,8.84262619089855,24.03026300398564,89.99707529342133,90.0076160255583,120.00038082053919,1627.250574997616,
2.6869999999999994,2dm-2831,2dm-5264,mp-985587,bottom-up,Ga2O3,Ga2 O3,A2B3,Ga-O,2,mp-985587_sub_round2highcri2-static,150,P321,Ga|O,150,P321,32,trigonal,spglib,"P 3 2""",2.6869999999999994,-1.977,-4.664,False,False,-87.98538848,-5.865692565333333,-69.4201125,-4.6280075,-5.865692565333333,-4.6280075,-5.6e-05,-5.6e-05,0.10753790066666724,0.17000641666666638,False,5.165410024118995,5.165498001257381,24.184471105430152,89.99358403273105,90.01072927595689,119.9970936496462,558.8521616461477,
0.0,2dm-2832,2dm-5476,mvc-6392,bottom-up,WI5,I5 W1,AB5,I-W,2,mvc-6392_sub_round2highcri2-relax,51,Pmma,I|W,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,,,-32.62737214,-2.718947678333333,,-2.718947678333333,1.8736542,1.8736542,,,False,3.836406783340741,19.348835804253476,23.526044849744196,89.85744988357835,90.00214004222195,90.08221342524163,1746.3312214763619,
0.2702000000000001,2dm-2833,2dm-5066,mp-699208,bottom-up,Tl2Te3,Te3 Tl2,A2B3,Te-Tl,2,mp-699208_sub_round2highcri2-relax,1,P1,Te|Tl,1,P1,1,triclinic,spglib,P 1,0.2702000000000001,1.0637,0.7935,False,False,-87.80729078,-2.926909692666667,-56.143682,-1.8714560666666666,-2.926909692666667,-1.8714560666666666,-0.0,-0.0,,0.09667661233333291,False,8.165442890318541,7.75326752105219,38.83939180597121,89.44711196902306,79.43995360579284,124.45695021534678,1973.5532584520442,
2.5485000000000007,2dm-2834,2dm-3455,mp-27922,bottom-up,CF2,C1 F2,AB2,C-F,2,mp-27922_sub_round2highcri2-static,187,P-6m2,C|F,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,2.5485000000000007,-5.156,-7.7045,False,False,-10.52353597,-3.507845323333333,-8.82160626,-2.94053542,-3.507845323333333,-2.94053542,-0.0,-0.0,0.18356837000000015,2.346532332083333,False,2.794711009973303,2.794748944010893,23.83800000000086,90.00007969001878,89.99984447254204,120.01379956842025,161.22030807906748,
0.0,2dm-2835,2dm-5639,mp-583234,bottom-up,BrN4,Br1 N4,AB4,Br-N,2,mp-583234_sub_round2highcri2-relax,10,P2/m,Br|N,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-133.50654139,-6.6753270695,-128.85091098,-6.442545549,-6.6753270695,-6.442545549,0.0001736,0.0001736,,0.012453636596000628,False,3.444290832512451,9.447253652312833,33.91544826323189,69.26873053870892,90.00221410788845,90.0004527584561,1032.1222139565234,
0.0,2dm-2836,,mp-684898,bottom-up,Au18S11,Au18 S11,A11B18,Au-S,2,mp-684898_sub_round2highcri2-relax,1,P1,Au|S,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-99.36706213,-3.426450418275862,-68.21549452,-2.3522584317241377,-3.426450418275862,-2.3522584317241377,2.34e-05,2.34e-05,0.025948368965517332,0.1918107945474139,False,4.536723848600882,4.053795319308748,52.398456388322586,83.7165690530916,85.73488695487056,61.8531672707698,844.3079754630546,
0.0,2dm-2837,2dm-5476,mvc-6392,bottom-up,CrCl5,Cl5 Cr1,AB5,Cl-Cr,2,mvc-6392_sub_round2highcri2-static,10,P2/m,Cl|Cr,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,,,-36.14711426,-3.012259521666667,,-3.012259521666667,1.9992435,1.9992435,0.08912805499999976,,False,3.3704289002119596,16.51221194269971,23.538348771706335,86.23711669799196,89.96410060565368,90.07733175634715,1307.1596837634963,
0.0,2dm-2838,2dm-5396,mp-643430,bottom-up,Tl2Se3,Se3 Tl2,A2B3,Se-Tl,2,mp-643430_sub_round2highcri2-relax,1,P1,Se|Tl,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-94.20466384,-3.1401554613333333,-65.24939018,-2.174979672666667,-3.1401554613333333,-2.174979672666667,1.04e-05,1.04e-05,,0.12151024894791673,False,6.749187745582644,9.368152957659062,36.883191930902235,82.88178818619956,89.06206771408647,58.09000856843107,1961.009840461369,
0.8347999999999999,2dm-2839,2dm-5066,mp-699208,bottom-up,Al2Se3,Al2 Se3,A2B3,Al-Se,2,mp-699208_sub_round2highcri2-relax,1,P1,Al|Se,1,P1,1,triclinic,spglib,P 1,0.8347999999999999,-0.7104,-1.5452,False,False,-127.82508931,-4.2608363103333335,-118.98370403,-3.966123467666667,-4.2608363103333335,-3.966123467666667,4.32e-05,4.32e-05,0.044809054333333265,0.1738949476666667,False,7.271580320495617,7.194969110153113,38.47541073804471,94.96895469156094,96.03664286384557,116.72626961381899,1767.5233774852506,
0.9224999999999999,2dm-2840,2dm-5066,mp-699208,bottom-up,Ga2Se3,Ga2 Se3,A2B3,Ga-Se,2,mp-699208_sub_round2highcri2-relax,1,P1,Ga|Se,1,P1,1,triclinic,spglib,P 1,0.9224999999999999,-1.4299,-2.3524,False,False,-108.75958409,-3.6253194696666666,-74.57473292,-2.485824430666667,-3.6253194696666666,-2.485824430666667,-4.6e-06,-4.6e-06,,0.2661054843333335,False,7.171615705875499,7.376003377656962,38.547301725795045,100.48668538932667,90.45887189405464,116.53619557320846,1784.5176901546274,
0.0,2dm-2841,2dm-4209,mp-569655,bottom-up,BiB,B1 Bi1,AB,B-Bi,2,mp-569655_sub_round2highcri2-relax,1,P1,B|Bi,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-33.5670167,-4.1958770875,-25.84633053,-3.23079131625,-4.1958770875,-3.23079131625,4.54e-05,4.54e-05,,1.0925086766666663,False,6.3659711069810205,7.128909220396098,19.786006141821172,107.34973516722327,80.5903706200479,114.36407305110882,779.9070479807593,
0.0,2dm-2842,2dm-4722,mvc-13958,bottom-up,NCl5,Cl5 N1,AB5,Cl-N,2,mvc-13958_sub_round2highcri2-relax,1,P1,Cl|N,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-14.05848379,-2.3430806316666666,-12.00889835,-2.0014830583333336,-2.3430806316666666,-2.0014830583333336,0.1569226,0.1569226,-0.252329811666667,0.054015505857778034,False,3.068945814047005,9.063647437845137,23.95080708566092,80.4374721217372,84.28185801104861,81.14542829113128,647.2473078128143,
0.0,2dm-2843,2dm-3089,mp-13862,bottom-up,Al13N2,Al13 N2,A2B13,Al-N,2,mp-13862_sub_round2highcri2-static,12,C2/m,Al|N,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-62.23855276,-4.149236850666666,-55.44698572,-3.6964657146666666,-4.149236850666666,-3.6964657146666666,7e-07,7e-07,,0.5846837706666674,False,6.540458028877871,7.455817784829575,30.353398303680624,79.59430748878421,89.99064198297388,116.00438466275382,1303.1542498890803,
0.0,2dm-2844,2dm-4847,mp-971683,bottom-up,P4C3,C3 P4,A3B4,C-P,2,mp-971683_sub_round2highcri2-static,187,P-6m2,C|P,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,False,-44.40419278,-6.343456111428572,-44.14246227,-6.306066038571429,-6.343456111428572,-6.306066038571429,2.15e-05,2.15e-05,,0.6984569850170059,False,5.9308990583982295,5.930099146960446,20.01113500000045,90.00090169428331,89.99979605615863,120.02060541928216,609.3890256714113,
0.8386,2dm-2845,2dm-5066,mp-699208,bottom-up,Ga2S3,Ga2 S3,A2B3,Ga-S,2,mp-699208_sub_round2highcri2-relax,1,P1,Ga|S,1,P1,1,triclinic,spglib,P 1,0.8386,-1.4564,-2.295,True,False,-121.49744561,-4.0499148536666665,-91.67127992,-3.0557093306666667,-4.0499148536666665,-3.0557093306666667,-3.68e-05,-3.68e-05,0.08966929866666673,0.30293043533333286,False,6.738133320634776,7.083737926490459,38.55723926668891,101.01734057024902,89.4851048971328,116.13904971254257,1615.7943401031675,
1.3787000000000003,2dm-2846,2dm-5766,mp-23170,bottom-up,O2F,F1 O2,AB2,F-O,2,mp-23170_sub_round2highcri2-relax,14,P2_1/c,F|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.3787000000000003,-4.6106,-5.9893,False,False,-88.41071724,-3.683779885,-70.0487486,-2.918697858333333,-3.683779885,-2.918697858333333,0.0,0.0,,0,False,5.861612131854178,7.252968557651587,24.7839143851058,103.87332712904657,89.99847072264026,89.98956918569091,1022.9281996857442,
0.0,2dm-2847,2dm-4491,mp-997569,bottom-up,TlSb,Sb1 Tl1,AB,Sb-Tl,2,mp-997569_sub_round2highcri2-static,127,P4/mbm,Sb|Tl,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,True,-21.50156279,-2.68769534875,-9.85981882,-1.2324773525,-2.68769534875,-1.2324773525,2.0043987,2.0043987,,0.5673907925595234,False,10.092872542505775,10.092868542503215,20.000000000013,89.999965857757,89.99987455029259,90.14009350391447,2037.314625714254,
0.0,2dm-2848,2dm-3526,mp-28677,bottom-up,BiTe,Bi1 Te1,AB,Bi-Te,2,mp-28677_sub_round2highcri2-relax,26,Pmc2_1,Bi|Te,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-70.57776962,-3.528888481,-47.05403069,-2.3527015345,-3.528888481,-2.3527015345,5.51e-05,5.51e-05,0.0362033795000003,0.18456573316666658,False,6.4140407500000185,16.585154380000148,23.134393000000262,90.00001520352716,89.9999918044091,90.00000268724133,2460.9871280888087,
0.0,2dm-2849,,mp-680599,bottom-up,VIr3,Ir3 V1,AB3,Ir-V,2,mp-680599_sub_round2highcri2-relax,191,P6/mmm,Ir|V,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-195.43091074,-8.142954614166667,-148.57862482,-6.190776034166666,-8.142954614166667,-6.190776034166666,-0.6478816,-0.6478816,,1.2742791508333333,False,8.742625011247531,8.741992879097262,24.030262980806466,90.00074230844717,89.99908340188603,120.0013329984334,1590.5071325079562,
0.0,2dm-2850,2dm-4024,mp-684617,bottom-up,N2O3,N2 O3,A2B3,N-O,2,mp-684617_sub_round2highcri2-relax,1,P1,N|O,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-92.21031046,-6.1473540306666665,-85.07967453,-5.671978302,-6.1473540306666665,-5.671978302,0.0217409,0.0217409,,0.3157428790953345,False,3.304443613032155,3.4127697357981384,38.311931124595056,88.99100388596979,85.48032652795871,71.13356921518861,407.5575987153293,
0.0,2dm-2851,2dm-5369,mvc-6083,bottom-up,BiBr5,Bi1 Br5,AB5,Bi-Br,2,mvc-6083_sub_round2highcri2-relax,51,Pmma,Bi|Br,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,,,-20.57310066,-1.7144250550000002,,-1.7144250550000002,3.9828948,3.9828948,0.26517625999999983,,False,4.128776745179058,15.993050900701123,23.85841989705657,90.08935908878993,89.99164735373697,90.33943626911548,1575.383322579718,
0.0,2dm-2852,2dm-5765,mvc-9819,bottom-up,BiO2,Bi1 O2,AB2,Bi-O,2,mvc-9819_sub_round2highcri2-relax,1,P1,Bi|O,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-195.93868388,-5.442741218888889,-162.38584229,-4.510717841388889,-5.442741218888889,-4.510717841388889,0.0053089,0.0053089,0.044733437499999695,0.15240154611111034,False,7.08536171556067,7.274822659612363,33.04317315491147,90.51057465528453,87.53812559111643,61.25770893566756,1491.1246319440702,
0.0,2dm-2853,2dm-5476,mvc-6392,bottom-up,MoBr5,Br5 Mo1,AB5,Br-Mo,2,mvc-6392_sub_round2highcri2-relax,25,Pmm2,Br|Mo,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,,,-34.37253846,-2.864378205,,-2.864378205,1.9846289,1.9846289,,,False,3.347425935575035,17.952821839670744,23.52585516193602,90.10693997605371,90.02060550376977,89.78751442046394,1413.7914361344833,
0.0,2dm-2854,2dm-5161,mvc-6945,bottom-up,AsO2,As1 O2,AB2,As-O,2,mvc-6945_sub_round2highcri2-static,164,P-3m1,As|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.62679851,-5.54226617,-15.2181151,-5.0727050333333334,-5.54226617,-5.0727050333333334,0.0422415,0.0422415,0.04017277333333347,0.4357745639583328,False,3.1050003915067386,3.1092501778052535,21.973272504241624,90.47462671856059,90.49658025262897,119.99400958603718,183.69888213404712,
0.8573,2dm-2855,2dm-4316,mp-635425,bottom-up,TlI3,I3 Tl1,AB3,I-Tl,2,mp-635425_sub_round2highcri2-relax,2,P-1,I|Tl,2,P-1,-1,triclinic,spglib,-P 1,0.8573,-2.313,-3.1703,False,False,-15.47655102,-1.9345688775,-9.05460066,-1.1318250825,-1.9345688775,-1.1318250825,0.0,0.0,,0.1394853787500001,False,4.377843670074237,9.746873233443074,22.930277110939347,76.36668245292077,89.18368071252472,93.43922436737259,948.7540405163112,
0.0,2dm-2856,2dm-5396,mp-643430,bottom-up,Al2Te3,Al2 Te3,A2B3,Al-Te,2,mp-643430_sub_round2highcri2-relax,1,P1,Al|Te,1,P1,1,triclinic,spglib,P 1,0.0,,,False,False,-106.08404921,-3.536134973666667,-93.28103937,-3.109367979,-3.536134973666667,-3.109367979,-0.0,-0.0,0.02058627633333332,0.2981950073333328,False,6.816709806423925,8.656770114772502,37.5563513721965,105.67512035890898,81.36432563831555,70.82847717844585,1944.6882870227994,
0.3266,2dm-2857,2dm-5066,mp-699208,bottom-up,In2Te3,In2 Te3,A2B3,In-Te,2,mp-699208_sub_round2highcri2-relax,1,P1,In|Te,1,P1,1,triclinic,spglib,P 1,0.3266,-0.0331,-0.3597,False,False,-92.98165644,-3.099388548,-57.62922257,-1.9209740856666668,-3.099388548,-1.9209740856666668,-0.0,-0.0,,0.19131133600000005,False,8.332259974905242,8.489912270138934,38.81735978449872,80.16506006875143,104.66689846133289,121.32552239019758,2266.676091316168,
0.0129999999999999,2dm-2858,2dm-3526,mp-28677,bottom-up,SeN,N1 Se1,AB,N-Se,2,mp-28677_sub_round2highcri2-relax,26,Pmc2_1,N|Se,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0129999999999999,-2.3409,-2.3539,False,False,-97.87659209,-4.8938296045000005,-92.7040063,-4.6352003150000005,-4.8938296045000005,-4.6352003150000005,0.0,0.0,,0.8271561950131243,False,4.584558461966626,13.842086762390526,23.13439184037046,90.02019072178418,90.0001407753962,89.99190388660504,1468.1050689694584,
1.4078000000000002,2dm-2859,2dm-5925,mvc-5485,bottom-up,WO2,O2 W1,AB2,O-W,2,mvc-5485_sub_round2highcri2-relax,1,P1,O|W,1,P1,1,triclinic,spglib,P 1,1.4078000000000002,-1.2535,-2.6613,False,False,-264.05545381,-7.334873716944445,-231.68682635,-6.435745176388888,-7.334873716944445,-6.435745176388888,22.0107322,22.0107322,,0.3890155247222218,True,6.463817940579032,6.279460093996887,34.04331934491732,91.06885752583115,87.28771206280693,60.69533950267612,1202.2275831800534,
0.32630000000000003,2dm-2860,2dm-5066,mp-699208,bottom-up,In2Se3,In2 Se3,A2B3,In-Se,2,mp-699208_sub_round2highcri2-relax,1,P1,In|Se,1,P1,1,triclinic,spglib,P 1,0.32630000000000003,-0.9678,-1.2941,False,False,-103.97242368,-3.4657474560000003,-71.90067962,-2.396689320666667,-3.4657474560000003,-2.396689320666667,-4e-07,-4e-07,,0.2504951383333327,False,7.5095267256010105,7.703233692491391,38.46135126209914,95.99671118465231,82.77066729256222,117.4064500367262,1956.7432060006165,
0.0,2dm-2861,,mp-680599,bottom-up,TaIr3,Ir3 Ta1,AB3,Ir-Ta,2,mp-680599_sub_round2highcri2-relax,191,P6/mmm,Ir|Ta,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-212.27884382,-8.844951825833332,-169.60591019,-7.066912924583334,-8.844951825833332,-7.066912924583334,0.0090436,0.0090436,,1.4508977291666678,False,9.006464053686946,9.002078979209896,24.030263000038445,89.99996047596687,90.0001937952884,120.03939390188641,1686.606464288085,
4.3671999999999995,2dm-2862,2dm-4513,mp-684652,bottom-up,SrCl2,Cl2 Sr1,AB2,Cl-Sr,2,mp-684652_sub_round2highcri2-relax,12,C2/m,Cl|Sr,12,C2/m,2/m,monoclinic,spglib,-C 2y,4.3671999999999995,-0.8456,-5.2128,False,False,-37.21912405,-4.135458227777778,-31.66608473,-3.518453858888889,-4.135458227777778,-3.518453858888889,-0.0,-0.0,,0.1453405688888889,False,4.122457070893464,8.120182886079023,24.49039932271992,89.29417141950753,89.976428345515,104.70478451990854,792.901339050739,
0.0,2dm-2863,2dm-4209,mp-569655,bottom-up,TlBi,Bi1 Tl1,AB,Bi-Tl,2,mp-569655_sub_round2highcri2-static,2,P-1,Bi|Tl,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-24.24122819,-3.03015352375,-8.33647887,-1.04205985875,-3.03015352375,-1.04205985875,2.4e-06,2.4e-06,,0.11751928041666648,False,6.916300874344537,6.104721819666233,23.124623910845038,101.15146683936608,89.07265691610813,90.03237338098961,957.806757912942,
0.0,2dm-2864,,mp-7096,bottom-up,Te4Ru3,Ru3 Te4,A3B4,Ru-Te,2,mp-7096_sub_round2highcri2-static,164,P-3m1,Ru|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-40.66193052,-5.808847217142857,-32.24502192,-4.606431702857143,-5.808847217142857,-4.606431702857143,-3.1e-06,-3.1e-06,,0.24865577928571447,False,3.995624030458071,3.994678513615583,27.54202278457717,89.97515738077416,90.02241105612174,120.08703427850796,380.37442956162556,
0.0,2dm-2865,,mp-977242,bottom-up,Zn3P,P1 Zn3,AB3,P-Zn,2,mp-977242_sub_round2highcri2-static,191,P6/mmm,P|Zn,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-7.95439975,-1.9885999375,-0.38923452,-0.09730863,-1.9885999375,-0.09730863,-5.5e-05,-5.5e-05,0.21225049749999997,0.43351195375000007,False,5.115341000012511,5.115342797105781,20.000000000026724,89.99984636994995,90.00017554992114,120.00017498638175,453.2201333589172,
8.282399999999999,2dm-2866,2dm-4672,mp-570782,bottom-up,BeF2,Be1 F2,AB2,Be-F,2,mp-570782_sub_round2highcri2-relax,12,C2/m,Be|F,12,C2/m,2/m,monoclinic,spglib,-C 2y,8.282399999999999,-0.8183,-9.1007,False,False,-34.04612795,-5.674354658333333,-29.36563994,-4.8942733233333335,-5.674354658333333,-4.8942733233333335,-0.0,-0.0,0.037991511666666256,0.0904727036111117,False,4.724400834622,4.7255578552873585,23.517419851735692,81.30931178217155,89.72701044094623,65.274123211884,470.4257752723183,
0.0,2dm-2867,2dm-4702,mvc-15907,bottom-up,MoCl5,Cl5 Mo1,AB5,Cl-Mo,2,mvc-15907_sub_round2highcri2-relax,47,Pmmm,Cl|Mo,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-22.47009709,-3.7450161816666667,-18.80522857,-3.1342047616666666,-3.7450161816666667,-3.1342047616666666,1.5978459,1.5978459,0.20912652166666668,0.3921722086111106,False,4.030761970508925,7.016032288675202,23.822045000000074,90.0000016045503,89.99999116903236,89.84896554006598,673.6840469610956,
2.375,2dm-2868,2dm-3455,mp-27922,bottom-up,SnF2,F2 Sn1,AB2,F-Sn,2,mp-27922_sub_round2highcri2-relax,187,P-6m2,F|Sn,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,2.375,-2.9253,-5.3003,False,False,-13.6347439,-4.544914633333334,-9.58053572,-3.1935119066666666,-4.544914633333334,-3.1935119066666666,-0.0,-0.0,0.35364155444444423,0.3270928624999998,False,3.617614250096911,3.61754620504383,23.838000000004445,89.99996210776501,89.99996778931,119.99978406571584,270.1703806564285,
0.0,2dm-2869,2dm-4068,mvc-13455,bottom-up,Sb2Mo,Mo1 Sb2,AB2,Mo-Sb,2,mvc-13455_sub_round2highcri2-static,12,C2/m,Mo|Sb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-37.56629996,-6.261049993333334,-30.9630636,-5.1605106,-6.261049993333334,-5.1605106,-2.2e-06,-2.2e-06,,0.12076903476190459,False,6.019685172492163,3.3728793373927566,23.132146630791595,78.39746967845797,84.7054958737118,106.42379023695477,435.7034842366256,
0.0,2dm-2870,,mp-977242,bottom-up,Zn3Bi,Bi1 Zn3,AB3,Bi-Zn,2,mp-977242_sub_round2highcri2-relax,191,P6/mmm,Bi|Zn,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-5.93096559,-1.4827413975,3.47994981,0.8699874525,-1.4827413975,0.8699874525,2.4e-06,2.4e-06,0.3821465025,0.4464399550000002,False,5.647576880502595,5.647197781753388,20.00000000006653,90.0000666855002,89.99971750353964,120.00372911950431,552.3819216975755,
0.0,2dm-2871,2dm-4702,mvc-15907,bottom-up,CrI5,Cr1 I5,AB5,Cr-I,2,mvc-15907_sub_round2highcri2-static,65,Cmmm,Cr|I,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,0.0,,,False,True,-17.42902568,-2.904837613333333,-12.99388687,-2.1656478116666666,-2.904837613333333,-2.1656478116666666,2.3909406,2.3909406,,0.11870556166666679,False,7.157824646818682,5.9078297424344415,23.82204248977818,90.0612530906369,89.89117891833473,115.2650508946096,911.0043058208211,
0.0018000000000000238,2dm-2872,2dm-5476,mvc-6392,bottom-up,WBr5,Br5 W1,AB5,Br-W,2,mvc-6392_sub_round2highcri2-static,51,Pmma,Br|W,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0018000000000000238,-1.9463,-1.9481,True,True,-43.16472866,-3.597060721666667,-36.31481476,-3.026234563333333,-3.597060721666667,-3.026234563333333,5.9977605,5.9977605,,0.40406073784722185,False,3.852606016385013,9.495195217645502,23.52615379801303,90.29859562201233,89.99639107874803,89.98768655323973,860.604316185459,
0.7901999999999998,2dm-2873,2dm-4574,mp-628781,bottom-up,CS,C1 S1,AB,C-S,2,mp-628781_sub_round2highcri2-relax,13,P2/c,C|S,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.7901999999999998,-1.4275,-2.2177,False,False,-49.28776659,-6.16097082375,-49.06302689,-6.13287836125,-6.16097082375,-6.13287836125,0.0,0.0,,0.48086406919642943,False,2.7954291189207696,7.319971272828305,22.971359000553218,90.00037842350352,89.99943413292974,73.47301497527275,450.63080223658466,
0.0,2dm-6455,2dm-3223,mp-1067644,bottom-up,PPt,P1 Pt1,AB,P-Pt,2,mp-1067644_sub_round2highcri2-relax,187,P-6m2,P|Pt,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-11.02601201,-5.513006005,-9.11492175,-4.557460875,-5.513006005,-4.557460875,-0.0001455,-0.0001455,,0.7779774049999997,False,3.883111830000246,3.883828834348994,20.000000000680217,89.99918077092822,90.0000023548051,119.99385252988797,261.23268035803346,
0.0,2dm-2875,2dm-4722,mvc-13958,bottom-up,PI5,I5 P1,AB5,I-P,2,mvc-13958_sub_round2highcri2-static,65,Cmmm,I|P,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,0.0,,,False,True,-11.50799067,-1.917998445,-9.47444069,-1.5790734483333333,-1.917998445,-1.5790734483333333,0.0877373,0.0877373,0.23570496833333343,0.2884642483333335,False,6.777683140468799,7.3082222286306395,23.758606058964844,89.99957608238576,89.99779816940108,56.85288871138821,985.3242767778627,
0.0,2dm-2876,2dm-3804,mp-990084,bottom-up,Li2F,F1 Li2,AB2,F-Li,2,mp-990084_sub_round2highcri2-static,164,P-3m1,F|Li,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.51134381,-3.5037812699999997,-8.42993805,-2.8099793500000003,-3.5037812699999997,-2.8099793500000003,9.8e-06,9.8e-06,0.27541090666666657,0.3623040066666672,False,2.909524000131465,2.909523736326102,23.40784700059008,89.99929335588389,90.00070693754513,120.00082584373678,171.60594776726984,
0.0,2dm-2877,2dm-5476,mvc-6392,bottom-up,CrBr5,Br5 Cr1,AB5,Br-Cr,2,mvc-6392_sub_round2highcri2-relax,13,P2/c,Br|Cr,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-40.00641759,-3.3338681324999997,-32.01349302,-2.6677910849999997,-3.3338681324999997,-2.6677910849999997,6.0005687,6.0005687,,0.16894457444444422,False,3.7592864759307094,16.24191556659882,23.524595282252186,89.94550746211009,89.91399856038016,63.66491491982613,1287.2903190541324,
0.0,2dm-2878,2dm-4906,mp-995181,bottom-up,PbC,C1 Pb1,AB,C-Pb,2,mp-995181_sub_round2highcri2-static,156,P3m1,C|Pb,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-9.11520801,-4.557604005,-6.90091069,-3.450455345,-4.557604005,-3.450455345,-1.7e-06,-1.7e-06,,1.9120371062499997,False,3.7746140001298145,3.7746243516685203,20.76974700062591,90.00088500606466,89.99956680410729,119.99904607944056,256.27857251372853,
0.0,2dm-6456,2dm-3223,mp-1067644,bottom-up,NiSb,Ni1 Sb1,AB,Ni-Sb,2,mp-1067644_sub_round2highcri2-relax,187,P-6m2,Ni|Sb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-8.37333482,-4.18666741,-4.42103448,-2.21051724,-4.18666741,-2.21051724,2.5e-06,2.5e-06,,1.0340754199999997,False,4.14379265062311,4.146522047718486,20.000000000795737,89.99922836370665,90.00096501146187,119.97995762901891,297.66673018813634,
0.0,2dm-2880,2dm-5303,mvc-10961,bottom-up,Nb4O9,Nb4 O9,A4B9,Nb-O,2,mvc-10961_sub_round2highcri2-relax,85,P4/n,Nb|O,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,0.0,,,False,True,-227.92400099,-8.766307730384614,-202.96378042,-7.806299246923077,-8.766307730384614,-7.806299246923077,4.46e-05,4.46e-05,,0.27479992346153814,False,9.13894557981856,9.139867329763899,24.323978000054314,90.00020912502934,90.00012196913805,90.0441970367116,2031.7508761209606,
0.0,2dm-2881,2dm-4068,mvc-13455,bottom-up,Bi2W,Bi2 W1,AB2,Bi-W,2,mvc-13455_sub_round2highcri2-relax,2,P-1,Bi|W,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-38.5383841,-6.423064016666667,-27.55699192,-4.592831986666667,-6.423064016666667,-4.592831986666667,-3e-07,-3e-07,,0.4956413133333326,False,6.125342746973889,3.4051864960854585,22.809954376036632,75.897272876362,76.37844508439045,97.79518363797371,438.94718840072295,
6.147600000000001,2dm-2882,2dm-4513,mp-684652,bottom-up,BaF2,Ba1 F2,AB2,Ba-F,2,mp-684652_sub_round2highcri2-static,12,C2/m,Ba|F,12,C2/m,2/m,monoclinic,spglib,-C 2y,6.147600000000001,1.4327,-4.7149,False,False,-50.73339919,-5.637044354444445,-42.48297937,-4.720331041111112,-5.637044354444445,-4.720331041111112,0.0,0.0,,0.13290798555555483,False,4.299353502700958,4.2928663797264885,24.86388118762642,106.94698680182631,89.79286073710239,120.21294816046388,373.6194692115138,
0.0,2dm-2883,2dm-4660,mvc-14624,bottom-up,CrSb,Cr1 Sb1,AB,Cr-Sb,2,mvc-14624_sub_round2highcri2-static,2,P-1,Cr|Sb,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,,,-19.56779919,-4.8919497975,,-4.8919497975,0.0221105,0.0221105,0.28028022500000027,,False,2.966596980033183,3.9819918620717947,23.662689037976346,92.85849962299946,86.3303592290103,89.96533405712876,278.60428518291155,
6.5248,2dm-2884,2dm-4672,mp-570782,bottom-up,MgF2,F2 Mg1,AB2,F-Mg,2,mp-570782_sub_round2highcri2-relax,12,C2/m,F|Mg,12,C2/m,2/m,monoclinic,spglib,-C 2y,6.5248,-1.6414,-8.1662,False,False,-30.46790147,-5.077983578333334,-23.44727243,-3.9078787383333338,-5.077983578333334,-3.9078787383333338,-0.0,-0.0,0.19948735166666642,0.25106192499999924,False,5.823127602112672,5.849526961598102,23.50895677574439,81.09477956255368,90.19117361213407,64.02072787277585,708.895578338329,
0.0,2dm-2885,2dm-4068,mvc-13455,bottom-up,Bi2Mo,Bi2 Mo1,AB2,Bi-Mo,2,mvc-13455_sub_round2highcri2-static,2,P-1,Bi|Mo,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-35.23894261,-5.873157101666667,-23.82136405,-3.9702273416666665,-5.873157101666667,-3.9702273416666665,2.9e-06,2.9e-06,,0.3464538749999999,False,6.74256572282844,3.373216074189586,22.703757172701305,69.74033481561915,75.22903034862858,88.04054373967037,467.5878158495486,
0.0,2dm-2886,2dm-4722,mvc-13958,bottom-up,PCl5,Cl5 P1,AB5,Cl-P,2,mvc-13958_sub_round2highcri2-relax,47,Pmmm,Cl|P,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-15.44916129,-2.5748602149999997,-13.65910175,-2.276516958333333,-2.5748602149999997,-2.276516958333333,0.0002425,0.0002425,0.11768440166666672,0.4381852462500002,False,3.4531659979877554,7.837725168592793,23.758606000000402,90.00001770547631,89.99999076971557,89.71537016171943,643.0179304919318,
0.0,2dm-2887,2dm-4722,mvc-13958,bottom-up,Br5N,Br5 N1,AB5,Br-N,2,mvc-13958_sub_round2highcri2-relax,3,P2,Br|N,3,P2,2,monoclinic,spglib,P 2y,0.0,,,False,True,-11.83569963,-1.972616605,-10.05750287,-1.6762504783333334,-1.972616605,-1.6762504783333334,-7e-06,-7e-06,-0.08350096666666662,0.7103077429366669,False,3.4219582680844436,8.27398068015048,23.758606254217664,89.99346516840338,89.98830673569186,80.82197262210042,664.0705343949854,
0.1109,2dm-2888,2dm-4745,mp-971684,bottom-up,As4C3,As4 C3,A3B4,As-C,2,mp-971684_sub_round2highcri2-relax,187,P-6m2,As|C,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.1109,-2.7764,-2.8873,False,False,-77.18718631,-5.5133704507142856,-74.31924022,-5.308517158571428,-5.5133704507142856,-5.308517158571428,-0.0,-0.0,,1.1016221446428567,False,9.648736755966029,9.648643079913603,20.00000002322371,90.00382797773267,89.9949621250267,120.00294941056109,1612.4431704875028,
0.0,2dm-2889,2dm-5221,mvc-13836,bottom-up,NbI5,I5 Nb1,AB5,I-Nb,2,mvc-13836_sub_round2highcri2-static,47,Pmmm,I|Nb,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-19.39146044,-3.2319100733333332,-15.53188145,-2.588646908333333,-3.2319100733333332,-2.588646908333333,-6.51e-05,-6.51e-05,,0.15136792333333338,False,3.7748455103056866,10.622998716002417,23.74551309544104,90.11570098928865,89.99552680604837,90.0514336021047,952.1969979100699,
3.7567,2dm-2890,2dm-4513,mp-684652,bottom-up,MgBr2,Br2 Mg1,AB2,Br-Mg,2,mp-684652_sub_round2highcri2-relax,5,C2,Br|Mg,5,C2,2,monoclinic,spglib,C 2y,3.7567,-0.2416,-3.9983,True,False,-27.37339782,-3.0414886466666666,-20.55379208,-2.2837546755555556,-3.0414886466666666,-2.2837546755555556,0.0,0.0,,0.09052463,False,4.0279384908259,6.686162797513834,24.463899151945036,87.52666416425127,89.99389713986685,107.52411669144313,627.6267431998824,
0.0,2dm-2891,2dm-5221,mvc-13836,bottom-up,VI5,I5 V1,AB5,I-V,2,mvc-13836_sub_round2highcri2-relax,47,Pmmm,I|V,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-17.85669038,-2.9761150633333333,-13.54858434,-2.25809739,-2.9761150633333333,-2.25809739,0.5687559,0.5687559,,0.055774406666667,False,3.566665662229147,10.762291696863786,23.745804298320024,89.983955097426,90.00199453440625,89.39188792553513,911.4431069139467,
0.02279999999999971,2dm-2892,2dm-4903,mp-581693,bottom-up,SeN,N1 Se1,AB,N-Se,2,mp-581693_sub_round2highcri2-relax,7,Pc,N|Se,7,Pc,m,monoclinic,spglib,P -2yc,0.02279999999999971,-2.4872,-2.51,False,False,-120.79080153,-5.0329500637499995,-114.56726276,-4.773635948333333,-5.0329500637499995,-4.773635948333333,-0.0,-0.0,,0.6880357357631253,False,4.6438285903666685,15.044637608895679,23.120849161577528,90.01104539866583,90.04644170688267,99.03641789719258,1595.2826547463442,
0.0,2dm-2893,2dm-4937,mp-557058,bottom-up,HgTe,Hg1 Te1,AB,Hg-Te,2,mp-557058_sub_round2highcri2-relax,156,P3m1,Hg|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-42.32649951,-1.7636041462499998,-16.22366777,-0.6759861570833333,-1.7636041462499998,-0.6759861570833333,-0.0019432,-0.0019432,,0.12804708375000007,False,4.688489062065045,4.687978368081359,56.58565604413002,89.99599963427274,90.00017025702044,120.00700778996074,1077.0226081797205,
0.0,2dm-2894,2dm-5191,mp-684588,bottom-up,C3N4,C3 N4,A3B4,C-N,2,mp-684588_sub_round2highcri2-relax,1,P1,C|N,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-51.72543916,-7.389348451428572,-51.49096571,-7.355852244285714,-7.389348451428572,-7.355852244285714,1.63e-05,1.63e-05,,1.1081593625685704,False,2.4579614523426745,2.445174293647635,28.159129824595368,100.67045304430812,84.332730045336,89.38807980581788,165.42846314329526,
0.5943,2dm-2895,2dm-5925,mvc-5485,bottom-up,MoO2,Mo1 O2,AB2,Mo-O,2,mvc-5485_sub_round2highcri2-relax,1,P1,Mo|O,1,P1,1,triclinic,spglib,P 1,0.5943,-2.131,-2.7253,False,False,-254.94706529,-7.0818629247222225,-219.87167504,-6.107546528888889,-7.0818629247222225,-6.107546528888889,23.9991914,23.9991914,,0.33437450027777516,True,6.516852234872777,6.532225705802968,34.031695,90.04955756417378,91.69284436430864,59.005361098437284,1241.1439817818793,
0.13860000000000028,2dm-2896,2dm-4702,mvc-15907,bottom-up,CrCl5,Cl5 Cr1,AB5,Cl-Cr,2,mvc-15907_sub_round2highcri2-static,6,Pm,Cl|Cr,6,Pm,m,monoclinic,spglib,P -2y,0.13860000000000028,-5.5599,-5.6985,False,False,-22.63295292,-3.77215882,-18.4001814,-3.0666969,-3.77215882,-3.0666969,0.9999365,0.9999365,-0.013567204999999749,0,False,6.361555147210625,5.816679174548309,23.82192577653085,90.0411374201562,90.00441272133098,116.30200659857667,790.2260144137052,
0.0,2dm-2897,2dm-4702,mvc-15907,bottom-up,MoBr5,Br5 Mo1,AB5,Br-Mo,2,mvc-15907_sub_round2highcri2-static,47,Pmmm,Br|Mo,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-20.74389583,-3.4573159716666666,-17.04766652,-2.8412777533333333,-3.4573159716666666,-2.8412777533333333,0.9228601,0.9228601,,0.09615961666666628,False,3.372900880960038,9.74183235342171,23.822045000006568,90.00004307391424,90.00003879890681,90.61669775799754,782.7050103167868,
0.20449999999999996,2dm-2898,2dm-5396,mp-643430,bottom-up,Ga2Te3,Ga2 Te3,A2B3,Ga-Te,2,mp-643430_sub_round2highcri2-relax,1,P1,Ga|Te,1,P1,1,triclinic,spglib,P 1,0.20449999999999996,-0.4854,-0.6899,False,False,-96.36753774,-3.212251258,-59.20600241,-1.9735334136666667,-3.212251258,-1.9735334136666667,-0.0,-0.0,,0.2044074734666661,False,6.913687316010819,8.653062908606204,38.174335,107.81330622909799,86.2039536401796,70.02698972787763,2005.97212974112,
0.0,2dm-2899,2dm-5221,mvc-13836,bottom-up,VBr5,Br5 V1,AB5,Br-V,2,mvc-13836_sub_round2highcri2-relax,47,Pmmm,Br|V,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-18.76240282,-3.1270671366666662,-14.72179572,-2.45363262,-3.1270671366666662,-2.45363262,0.8972501,0.8972501,,0.2643736516666668,False,5.186216807383382,5.8751782561015045,23.74581719028248,90.04436770255423,89.99510067473413,90.13829146371461,723.5314931951863,
0.5792999999999999,2dm-2900,2dm-4316,mp-635425,bottom-up,InI3,I3 In1,AB3,I-In,2,mp-635425_sub_round2highcri2-relax,1,P1,I|In,1,P1,1,triclinic,spglib,P 1,0.5792999999999999,-2.8698,-3.4491,False,False,-17.83388576,-2.22923572,-10.87581345,-1.35947668125,-2.22923572,-1.35947668125,-0.0,-0.0,,0.09839661562500002,False,5.795630146275857,8.437026676877506,22.96977793838626,75.42599670932145,91.38675846709808,89.95346880525818,1086.6876951689806,
0.0,2dm-2901,2dm-5396,mp-643430,bottom-up,B2Te3,B2 Te3,A2B3,B-Te,2,mp-643430_sub_round2highcri2-relax,1,P1,B|Te,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-125.10149241,-4.170049747,-117.9103853,-3.9303461766666667,-4.170049747,-3.9303461766666667,-1.81e-05,-1.81e-05,0.02126269566666661,0.38680996833333303,False,6.455893887763049,6.829630231696402,39.0991193456623,107.10778866877571,76.45276686895527,72.8497286144883,1473.9375194397378,
0.0,2dm-2902,2dm-4209,mp-569655,bottom-up,AlAs,Al1 As1,AB,Al-As,2,mp-569655_sub_round2highcri2-relax,1,P1,Al|As,1,P1,1,triclinic,spglib,P 1,0.0,,,False,False,-31.05316596,-3.881645745,-27.74892589,-3.46861573625,-3.881645745,-3.46861573625,0.0,0.0,,0.8053778649999996,False,9.971972050205848,5.630173441166661,20.08200996087741,140.38416509085872,70.08365682150325,121.41697230268205,609.6734370678441,
0.0,2dm-2903,2dm-5775,mvc-400,bottom-up,N2O3,N2 O3,A2B3,N-O,2,mvc-400_sub_round2highcri2-relax,51,Pmma,N|O,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-105.47910638,-5.273955319000001,-96.09594157,-4.8047970785,-5.273955319000001,-4.8047970785,1.9920196,1.9920196,0.04048989400000025,1.1891415907620004,False,2.178555360001506,16.2486003701218,24.608730000200243,89.99955698793694,90.00012971001443,90.00003576200308,871.1115242188831,
0.0,2dm-2904,2dm-5476,mvc-6392,bottom-up,WCl5,Cl5 W1,AB5,Cl-W,2,mvc-6392_sub_round2highcri2-relax,51,Pmma,Cl|W,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-50.63480792,-4.219567326666667,-43.87660096,-3.6563834133333333,-4.219567326666667,-3.6563834133333333,1.1847088,1.1847088,,0.32160045291666695,False,3.1202349845865776,14.39180856483997,23.52580912716442,90.14552743699397,90.00194909916361,89.96765751453182,1056.442281085863,
0.04580000000000006,2dm-2905,2dm-4068,mvc-13455,bottom-up,Sb2W,Sb2 W1,AB2,Sb-W,2,mvc-13455_sub_round2highcri2-relax,2,P-1,Sb|W,2,P-1,-1,triclinic,spglib,-P 1,0.04580000000000006,-0.735,-0.7808,False,False,-39.85876014,-6.64312669,-33.75109848,-5.62518308,-6.64312669,-5.62518308,0.0,0.0,,0.4285895333333336,False,5.19640742137541,4.211557749846241,22.588749081167208,73.56447224592077,78.57032391443103,102.9835056623802,443.54532434627026,
0.12890000000000001,2dm-2906,2dm-3455,mp-27922,bottom-up,CI2,C1 I2,AB2,C-I,2,mp-27922_sub_round2highcri2-relax,187,P-6m2,C|I,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.12890000000000001,-1.8589,-1.9878,False,False,-6.98448645,-2.3281621500000003,-6.52763509,-2.1758783633333336,-2.3281621500000003,-2.1758783633333336,-0.0,-0.0,0.3204318622222222,1.7592846708333334,False,3.676273,3.676273415197107,23.838,90.0,90.0,120.0000052621561,279.00756725548945,
0.0,2dm-2907,2dm-3098,mp-1001825,bottom-up,KBa,Ba1 K1,AB,Ba-K,2,mp-1001825_sub_round2highcri2-relax,11,P2_1/m,Ba|K,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-4.6713002,-1.16782505,1.13298376,0.28324594,-1.16782505,0.28324594,0.0022821,0.0022821,0.2743215,0.34743965499999985,False,4.174113656526831,4.046235567324316,26.06998598671579,90.01190647794529,96.98145479852847,89.91852525114304,437.04256714156946,
0.0,2dm-2908,2dm-3089,mp-13862,bottom-up,Al13Sb2,Al13 Sb2,A2B13,Al-Sb,2,mp-13862_sub_round2highcri2-relax,1,P1,Al|Sb,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-52.35433054,-3.4902887026666667,-44.10752097,-2.9405013980000003,-3.4902887026666667,-2.9405013980000003,-4.3e-06,-4.3e-06,,0.35157239200000046,False,6.902932533538117,6.939182639894723,25.077086898581616,92.13024136506286,86.25854354585486,118.42171487488174,1054.149110489897,
0.9051999999999998,2dm-2909,2dm-3879,mp-673168,bottom-up,PbO2,O2 Pb1,AB2,O-Pb,2,mp-673168_sub_round2highcri2-relax,5,C2,O|Pb,5,C2,2,monoclinic,spglib,C 2y,0.9051999999999998,-4.5803,-5.4855,False,False,-45.85595602,-5.095106224444445,-36.01611145,-4.001790161111111,-5.095106224444445,-4.001790161111111,0.0,0.0,,0.28221522555555456,False,6.310231705617292,6.309809569488506,24.50030723218031,76.86662298445655,76.77379899207162,53.0441913630108,753.7962441498022,
0.0,2dm-2910,2dm-4377,mp-849098,bottom-up,NbTe2,Nb1 Te2,AB2,Nb-Te,2,mp-849098_sub_round2highcri2-static,47,Pmmm,Nb|Te,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-16.24227447,-5.414091490000001,-13.44116238,-4.48038746,-5.414091490000001,-4.48038746,2.1e-06,2.1e-06,,0.5070939111111104,False,3.731712303067052,2.973298036210968,23.4368821908999,90.00022921722413,90.59940928617647,89.98212206884793,260.0295161047923,
1.9238999999999997,2dm-2911,2dm-3879,mp-673168,bottom-up,SnO2,O2 Sn1,AB2,O-Sn,2,mp-673168_sub_round2highcri2-relax,5,C2,O|Sn,5,C2,2,monoclinic,spglib,C 2y,1.9238999999999997,-4.1452,-6.0691,True,False,-52.35027039,-5.8166967099999995,-42.0565896,-4.6729544,-5.8166967099999995,-4.6729544,0.0,0.0,0.2206057955555547,0.466782526666667,False,6.486960490593927,6.488123153642742,24.521275449002047,74.43030517569625,74.45628323715272,48.70247993700547,741.0177377984385,
4.6322,2dm-2912,2dm-4513,mp-684652,bottom-up,BeBr2,Be1 Br2,AB2,Be-Br,2,mp-684652_sub_round2highcri2-static,5,C2,Be|Br,5,C2,2,monoclinic,spglib,C 2y,4.6322,-0.5184,-5.1506,False,False,-29.07968512,-3.2310761244444444,-25.48259158,-2.8313990644444447,-3.2310761244444444,-2.8313990644444447,0.0,0.0,0.03788745666666671,0.1491648705555555,False,5.422989014890774,6.2066756359617345,24.65529903689578,93.86611642103402,90.00734462991217,115.90778397196894,744.3597206977944,
1.4931999999999999,2dm-2913,2dm-4316,mp-635425,bottom-up,TlCl3,Cl3 Tl1,AB3,Cl-Tl,2,mp-635425_sub_round2highcri2-static,6,Pm,Cl|Tl,6,Pm,m,monoclinic,spglib,P -2y,1.4931999999999999,-4.2397,-5.7329,False,False,-20.57394278,-2.5717428475,-14.2270206,-1.778377575,-2.5717428475,-1.778377575,0.0,0.0,,0,False,5.158485783813405,7.638138757417411,23.014181856694407,72.8662948210777,89.87563741765605,89.89352591101476,866.5410075017514,
0.0,2dm-6457,2dm-3223,mp-1067644,bottom-up,SbPt,Pt1 Sb1,AB,Pt-Sb,2,mp-1067644_sub_round2highcri2-relax,187,P-6m2,Pt|Sb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-9.30195683,-4.650978415,-6.81934556,-3.40967278,-4.650978415,-3.40967278,-1.3e-06,-1.3e-06,,0.8627642875000001,False,4.368441970020582,4.3735182943774324,20.000000000238696,89.99979322940244,89.99965223192223,119.96155386137413,331.0444147129845,
0.0,2dm-2915,2dm-4722,mvc-13958,bottom-up,BiBr5,Bi1 Br5,AB5,Bi-Br,2,mvc-13958_sub_round2highcri2-relax,47,Pmmm,Bi|Br,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,False,-13.20227513,-2.2003791883333332,-9.45683902,-1.5761398366666668,-2.2003791883333332,-1.5761398366666668,-5e-07,-5e-07,0.14386475500000007,0.3235237791666665,False,6.757870358425772,5.495182888001341,23.758606000000796,89.99997694324884,90.0000210725989,90.00595300152963,882.2932572432615,
0.6073999999999997,2dm-2916,2dm-4169,mp-620029,bottom-up,WF2,F2 W1,AB2,F-W,2,mp-620029_sub_round2highcri2-relax,55,Pbam,F|W,55,Pbam,mmm,orthorhombic,spglib,-P 2 2ab,0.6073999999999997,-3.5268,-4.1342,True,False,-181.8110756,-5.050307655555556,-137.71502862,-3.8254174616666665,-5.050307655555556,-3.8254174616666665,27.9998789,27.9998789,,0.9623412266666644,True,9.85163177071157,11.330416075275572,28.49974904270034,89.98653545858774,89.99841369994476,89.99937456413035,3181.2298771239434,
0.04849999999999999,2dm-2917,2dm-5396,mp-643430,bottom-up,Tl2Te3,Te3 Tl2,A2B3,Te-Tl,2,mp-643430_sub_round2highcri2-relax,1,P1,Te|Tl,1,P1,1,triclinic,spglib,P 1,0.04849999999999999,-0.1917,-0.2402,False,False,-87.16591715,-2.9055305716666666,-55.15883782,-1.8386279273333335,-2.9055305716666666,-1.8386279273333335,-0.0,-0.0,,0.11805573333333319,False,7.382491277540841,9.286637231992687,37.19589852041307,96.76028169457867,109.6837612865648,72.59813849187694,2290.7782081200116,
0.3653,2dm-2918,2dm-5066,mp-699208,bottom-up,Ga2Te3,Ga2 Te3,A2B3,Ga-Te,2,mp-699208_sub_round2highcri2-relax,1,P1,Ga|Te,1,P1,1,triclinic,spglib,P 1,0.3653,-0.3866,-0.7519,False,False,-96.34977879,-3.211659293,-59.19845778,-1.9732819259999999,-3.211659293,-1.9732819259999999,0.0,0.0,,0.20499943846666646,False,7.829671691534034,7.810174111102323,38.47110101534237,96.14411841565529,91.50051777257873,117.42979581439826,2068.462648316432,
0.0,2dm-2919,2dm-5442,mp-556485,bottom-up,HgSe,Hg1 Se1,AB,Hg-Se,2,mp-556485_sub_round2highcri2-relax,156,P3m1,Hg|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-47.41665487,-1.9756939529166668,-23.33220623,-0.9721752595833334,-1.9756939529166668,-0.9721752595833334,1.2199622,1.2199622,,0.13070401208333338,False,4.403238938654703,4.405430177235504,56.550342,90.0,90.0,120.01619862573916,949.8511009010248,
0.6440999999999999,2dm-2920,2dm-3922,mp-27411,bottom-up,GaN5,Ga1 N5,AB5,Ga-N,2,mp-27411_sub_round2highcri2-relax,7,Pc,Ga|N,7,Pc,m,monoclinic,spglib,P -2yc,0.6440999999999999,-4.3198,-4.9639,False,False,-150.48579586,-6.270241494166666,-136.08760705,-5.670316960416667,-6.270241494166666,-5.670316960416667,11.9952972,11.9952972,0.07179650458333331,1.0838913109133346,False,4.939742583512336,12.605431435255353,26.805898,90.75956874120268,89.9650523905935,88.44974663372521,1668.3802336589208,
1.8728000000000002,2dm-2921,2dm-5160,mvc-5746,bottom-up,AsO2,As1 O2,AB2,As-O,2,mvc-5746_sub_round2highcri2-relax,11,P2_1/m,As|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.8728000000000002,-3.1603,-5.0331,False,False,,,-64.21195955,-5.350996629166667,,-5.350996629166667,0.0150361,0.0150361,0.05194198958333285,,False,2.94185467000001,10.119540402938853,22.77552,90.34295437761276,90.0,90.0000092036904,678.0200307069044,
0.0,2dm-2922,2dm-5442,mp-556485,bottom-up,HgTe,Hg1 Te1,AB,Hg-Te,2,mp-556485_sub_round2highcri2-relax,156,P3m1,Hg|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-42.59902958,-1.7749595658333333,-16.33599678,-0.6806665325,-1.7749595658333333,-0.6806665325,1.0058634,1.0058634,,0.11669166416666665,False,4.695075677034406,4.694116795061573,56.550342,90.0,90.0,120.00793643597724,1079.2638189293334,
0.027700000000000058,2dm-2923,2dm-5396,mp-643430,bottom-up,Tl2S3,S3 Tl2,A2B3,S-Tl,2,mp-643430_sub_round2highcri2-relax,1,P1,S|Tl,1,P1,1,triclinic,spglib,P 1,0.027700000000000058,-1.1945,-1.2222,False,False,-103.63549032,-3.454516344,-78.48877293,-2.6162924309999998,-3.454516344,-2.6162924309999998,-2e-07,-2e-07,,0.17161856624999983,False,6.920037129235546,8.130313069697527,36.980999,94.12926056774614,93.31265418628834,58.30441511146433,1765.221718979812,
0.0,2dm-2924,2dm-3449,mp-2247,bottom-up,AgBi3,Ag1 Bi3,AB3,Ag-Bi,2,mp-2247_sub_round2highcri2-relax,49,Pccm,Ag|Bi,49,Pccm,mmm,orthorhombic,spglib,-P 2 2c,0.0,,,False,True,-19.79973289,-2.47496661125,-2.57936853,-0.32242106625,-2.47496661125,-0.32242106625,0.014306,0.014306,,1.1566508749999995,False,22.28651675087077,5.535554000213696,21.248852,90.0,90.0,90.00100993603628,2621.4329830908346,
0.0,2dm-2925,2dm-3175,mp-1008600,bottom-up,TiBi2,Bi2 Ti1,AB2,Bi-Ti,2,mp-1008600_sub_round2highcri2-relax,164,P-3m1,Bi|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.67199529,-5.22399843,-9.92324519,-3.3077483966666663,-5.22399843,-3.3077483966666663,-4.2e-06,-4.2e-06,0.15592793333333388,0.13165061187499916,False,3.353728080000014,3.353729161293125,21.950498,90.0,90.0,120.00001968415835,213.81135093836113,
0.0,2dm-2926,2dm-5765,mvc-9819,bottom-up,NO2,N1 O2,AB2,N-O,2,mvc-9819_sub_round2highcri2-relax,1,P1,N|O,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-221.07219274,-6.140894242777778,-202.23317522,-5.617588200555556,-6.140894242777778,-5.617588200555556,1.9687338,1.9687338,,0.15671652500000022,False,6.008833371530274,6.2568641025219165,33.045502,92.47324860102472,88.02316804147492,65.56515661244958,1128.188759135993,
2.3307000000000007,2dm-2927,2dm-4316,mp-635425,bottom-up,GaBr3,Br3 Ga1,AB3,Br-Ga,2,mp-635425_sub_round2highcri2-static,6,Pm,Br|Ga,6,Pm,m,monoclinic,spglib,P -2y,2.3307000000000007,-2.6653,-4.996,True,False,-22.18070158,-2.7725876975,-15.08999304,-1.88624913,-2.7725876975,-1.88624913,0.0,0.0,,0.04652924750000009,False,3.8466712782222503,10.56493657942673,23.069126,76.83851311863464,89.74115556768973,89.98125231597407,912.8892368483324,
0.0,2dm-2928,2dm-5396,mp-643430,bottom-up,In2Te3,In2 Te3,A2B3,In-Te,2,mp-643430_sub_round2highcri2-relax,1,P1,In|Te,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-93.12240701,-3.1040802336666666,-57.96505206,-1.9321684019999998,-3.1040802336666666,-1.9321684019999998,-0.0,-0.0,,0.18661965033333328,False,7.139669267396635,9.622801130618738,37.740918,106.1198274178938,95.05562516519412,60.751059564510925,2169.9045121735285,
1.3944,2dm-2929,2dm-4847,mp-971683,bottom-up,Sn3Bi4,Bi4 Sn3,A3B4,Bi-Sn,2,mp-971683_sub_round2highcri2-relax,156,P3m1,Bi|Sn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.3944,-3.1605,-4.5549,True,False,-23.41746576,-3.3453522514285714,-8.27998808,-1.1828554400000002,-3.3453522514285714,-1.1828554400000002,0.0,0.0,,0.6005294735714286,False,27.420652748260725,27.363727035548816,20.011135,90.0,90.0,120.06994075615458,12994.180131791829,
0.9699,2dm-2930,2dm-4847,mp-971683,bottom-up,As4C3,As4 C3,A3B4,As-C,2,mp-971683_sub_round2highcri2-relax,1,P1,As|C,1,P1,1,triclinic,spglib,P 1,0.9699,-4.0582,-5.0281,False,False,-38.22009396,-5.460013422857143,-36.64300944,-5.234715634285714,-5.460013422857143,-5.234715634285714,2.0020043,2.0020043,,1.1549791724999992,False,11.271411766826509,11.098385462452633,20.011135,90.0,90.0,116.90632609375663,2232.2959773845137,
0.32610000000000006,2dm-2931,2dm-5066,mp-699208,bottom-up,Tl2Se3,Se3 Tl2,A2B3,Se-Tl,2,mp-699208_sub_round2highcri2-relax,1,P1,Se|Tl,1,P1,1,triclinic,spglib,P 1,0.32610000000000006,-0.7079,-1.034,False,False,-95.15064495,-3.171688165,-66.02211812,-2.2007372706666666,-3.171688165,-2.2007372706666666,-0.0,-0.0,,0.08997754528125013,False,7.73064049847747,7.653235774225187,38.350906,85.88597774391985,95.16488971047268,121.16199851470572,1932.882079309892,
0.7029999999999998,2dm-2932,2dm-4745,mp-971684,bottom-up,Si3Sb4,Sb4 Si3,A3B4,Sb-Si,2,mp-971684_sub_round2highcri2-relax,1,P1,Sb|Si,1,P1,1,triclinic,spglib,P 1,0.7029999999999998,-0.9733,-1.6763,False,False,-61.25021544,-4.375015388571429,-55.09381024,-3.9352721600000002,-4.375015388571429,-3.9352721600000002,0.0,0.0,,0.30886240714285673,False,7.8159218626061975,12.247749770834883,20.003048,87.65723616644965,92.19815046175322,138.17586930135974,1275.7478766761344,
0.03620000000000001,2dm-2933,2dm-4209,mp-569655,bottom-up,GaAs,As1 Ga1,AB,As-Ga,2,mp-569655_sub_round2highcri2-relax,2,P-1,As|Ga,2,P-1,-1,triclinic,spglib,-P 1,0.03620000000000001,-4.2774,-4.3136,False,False,-16.61062902,-2.0763286275,-4.71941222,-0.5899265275,-2.0763286275,-0.5899265275,8.0276566,8.0276566,,2.1185726375000002,False,27.264711579287702,25.505652695889303,29.713778,152.57611115453372,89.98755933961024,91.81506289849992,9494.539184975994,
0.0,2dm-2934,,mp-680599,bottom-up,VRh3,Rh3 V1,AB3,Rh-V,2,mp-680599_sub_round2highcri2-relax,156,P3m1,Rh|V,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-173.468039,-7.227834958333333,-117.09588484,-4.878995201666666,-7.227834958333333,-4.878995201666666,-0.9458068,-0.9458068,,0.943873700416666,False,8.243447886305844,8.24824932865354,24.030268,90.04044204324249,90.01366461038442,119.98505830620113,1415.2236662675257,
0.0,2dm-2935,2dm-5376,mp-765268,bottom-up,Re2I7,I7 Re2,A2B7,I-Re,2,mp-765268_sub_round2highcri2-relax,1,P1,I|Re,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-135.07608654,-3.752113515,-109.68432347,-3.0467867630555556,-3.752113515,-3.0467867630555556,-0.9689873,-0.9689873,,0.25409986574074006,False,6.546052250022792,14.7879925699611,31.610298,81.53289577994599,90.07677015295396,87.86063647773366,3024.4368846713996,
0.5862,2dm-2936,2dm-5066,mp-699208,bottom-up,Tl2S3,S3 Tl2,A2B3,S-Tl,2,mp-699208_sub_round2highcri2-relax,1,P1,S|Tl,1,P1,1,triclinic,spglib,P 1,0.5862,-1.2941,-1.8803,False,False,-102.9968371,-3.433227903333333,-77.72439369,-2.5908131229999998,-3.433227903333333,-2.5908131229999998,-0.0,-0.0,,0.19290700691666673,False,7.557172206342302,7.470346812520821,38.382967,84.93817073944784,94.17043107817004,115.5378527969058,1946.1181843809359,
0.0,2dm-2937,2dm-5376,mp-765268,bottom-up,Tc2I7,I7 Tc2,A2B7,I-Tc,2,mp-765268_sub_round2highcri2-relax,4,P2_1,I|Tc,4,P2_1,2,monoclinic,spglib,P 2yb,0.0,,,False,False,-125.13429,-3.4759525,-99.75027848,-2.770841068888889,-3.4759525,-2.770841068888889,-0.1736995,-0.1736995,,0.007421766666666496,False,6.794040269299602,15.296790099554801,31.684094,92.49037735111621,90.27951245110856,90.02698300988044,3289.6832024747996,
4.017,2dm-2938,2dm-4513,mp-684652,bottom-up,BaCl2,Ba1 Cl2,AB2,Ba-Cl,2,mp-684652_sub_round2highcri2-relax,5,C2,Ba|Cl,5,C2,2,monoclinic,spglib,C 2y,4.017,-0.9566,-4.9736,False,False,-38.05240582,-4.2280450911111105,-32.56107449,-3.617897165555556,-4.2280450911111105,-3.617897165555556,0.0,0.0,,0.2028814055555559,False,4.39703809046676,7.906355963138704,24.448686,90.35016030355186,89.99998696946027,106.10715756029617,816.5658931320658,
0.9453,2dm-2939,2dm-4209,mp-569655,bottom-up,GaBi,Bi1 Ga1,AB,Bi-Ga,2,mp-569655_sub_round2highcri2-relax,2,P-1,Bi|Ga,2,P-1,-1,triclinic,spglib,-P 1,0.9453,-3.1569,-4.1022,False,False,-21.57053764,-2.696317205,-3.4731882,-0.434148525,-2.696317205,-0.434148525,0.0,0.0,,0.7714219825000002,False,12.593854365587827,14.018503675323407,31.667778,119.46000074307798,94.037138498602,89.31996671946327,4854.2035126348,
0.18210000000000015,2dm-6458,2dm-4065,mp-862998,bottom-up,Pb2O5,O5 Pb2,A2B5,O-Pb,2,mp-862998_sub_round2highcri2-static,7,Pc,O|Pb,7,Pc,m,monoclinic,spglib,P -2yc,0.18210000000000015,-3.564,-3.7461,True,False,-70.83207484,-5.059433917142857,-56.65023258,-4.046445184285714,-5.059433917142857,-4.046445184285714,-3.05e-05,-3.05e-05,,0.1544470283928563,False,4.139489983165801,7.056328169987703,24.876722,90.0,90.0,89.75101214925313,726.6322322135072,
0.32830000000000004,2dm-2941,2dm-3781,mp-568128,bottom-up,InS,In1 S1,AB,In-S,2,mp-568128_sub_round2highcri2-relax,187,P-6m2,In|S,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.32830000000000004,-1.1073,-1.4356,True,,-14.2816035,-3.570400875,-9.72131578,-2.430328945,-3.570400875,-2.430328945,0.0,0.0,0.10219719375000036,0.3651711937500006,False,3.93961377,3.939612257784551,24.33071181,90.0,90.0,119.99999582025362,327.03376290989104,
2.1092000000000004,2dm-2942,2dm-3772,mp-557835,bottom-up,AlBr,Al1 Br1,AB,Al-Br,2,mp-557835_sub_round2highcri2-relax,129,P4/nmm,Al|Br,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.1092000000000004,-1.2408,-3.35,False,,-11.31992284,-2.82998071,-10.11129406,-2.527823515,-2.82998071,-2.527823515,0.0,0.0,0.08616158249999994,0.6064587279166664,False,4.42175928,4.42175928,23.96746055,90.0,90.0,90.0,468.6107132600232,
2.4769,2dm-2943,2dm-3783,mp-684956,bottom-up,Ga2O3,Ga2 O3,A2B3,Ga-O,2,mp-684956_sub_round2highcri2-relax,164,P-3m1,Ga|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.4769,-1.229,-3.7059,False,,-58.75588818,-5.875588818,-46.61111633,-4.661111633,-5.875588818,-4.661111633,0.0,0.0,0.002745480000000633,0.16011016399999978,False,3.02725539,3.0272555990614642,31.09326576,90.0,90.0,119.99999782479544,246.7715746455577,
0.0,2dm-2944,2dm-4910,mp-978259,bottom-up,Be2Bi,Be2 Bi1,AB2,Be-Bi,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Be|Bi,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-15.33064511,-2.5551075183333336,-9.13408617,-1.522347695,-2.5551075183333336,-1.522347695,0.2264311,0.2264311,,1.239381083333333,False,4.17931438,4.10947521,25.69449613,90.0,90.0,90.0,441.29754536769804,
0.0,2dm-2945,2dm-4910,mp-978259,bottom-up,Ca2Sb,Ca2 Sb1,AB2,Ca-Sb,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Ca|Sb,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-18.77155177,-3.1285919616666664,-11.13475217,-1.8557920283333333,-3.1285919616666664,-1.8557920283333333,1.6394159,1.6394159,0.2301576300000001,0.46691550333333387,False,4.72570783,6.07699564,25.67186525,90.0,90.0,90.0,737.247344356399,
0.0,2dm-2946,2dm-4910,mp-978259,bottom-up,Sr2Sb,Sb1 Sr2,AB2,Sb-Sr,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Sb|Sr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-18.0632779,-3.0105463166666664,-11.35797641,-1.8929960683333331,-3.0105463166666664,-1.8929960683333331,1.45147,1.45147,0.19805495000000017,0.37794769222222246,False,4.89201739,6.43521744,27.29196365,90.0,90.0,90.0,859.1836466536178,
0.0,2dm-2947,2dm-4910,mp-978259,bottom-up,Be2Sb,Be2 Sb1,AB2,Be-Sb,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Be|Sb,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-17.36325561,-2.893875935,-13.56237344,-2.260395573333333,-2.893875935,-2.260395573333333,8.44e-05,8.44e-05,0.47578441833333374,0.9771181133333333,False,4.13232763,3.98371178,23.95955816,90.0,90.0,90.0,394.4223005413957,
0.23180000000000023,2dm-2948,2dm-3781,mp-568128,bottom-up,GaTe,Ga1 Te1,AB,Ga-Te,2,mp-568128_sub_round2highcri2-relax,187,P-6m2,Ga|Te,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.23180000000000023,-2.2013,-2.4331,True,,-12.34366555,-3.0859163875,-6.58219758,-1.645549395,-3.0859163875,-1.645549395,-0.0,-0.0,,0.3686514599999997,False,4.277810690000002,4.277808781036919,27.11801407,90.0,90.0,119.99999496155337,429.76541639999846,
3.4413,2dm-2949,2dm-3783,mp-684956,bottom-up,B2O3,B2 O3,A2B3,B-O,2,mp-684956_sub_round2highcri2-relax,164,P-3m1,B|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.4413,1.9627,-1.4786,False,,-71.0801048,-7.10801048,-68.65224898,-6.865224897999999,-7.10801048,-6.865224897999999,0.0,0.0,0.0008637670000002373,0.9166075953333328,False,2.4412555200007575,2.4412554331199416,29.49824745001275,89.99993623583957,90.00009510332262,120.00002732863834,152.2485578957085,
1.2748,2dm-2950,2dm-3783,mp-684956,bottom-up,In2O3,In2 O3,A2B3,In-O,2,mp-684956_sub_round2highcri2-relax,164,P-3m1,In|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2748,-0.8805,-2.1553,False,,-54.69890427,-5.469890427,-43.12576068,-4.312576068,-5.469890427,-4.312576068,-0.0,-0.0,0.001310970999999661,0.18427212100000023,False,3.39234819,3.392348512044188,30.37313689,90.0,90.0,119.9999969571704,302.7061031581966,
0.4845999999999999,2dm-2951,2dm-3781,mp-568128,bottom-up,TlTe,Te1 Tl1,AB,Te-Tl,2,mp-568128_sub_round2highcri2-relax,187,P-6m2,Te|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.4845999999999999,-1.2742,-1.7588,True,,-11.49183598,-2.872958995,-6.298089,-1.57452225,-2.872958995,-1.57452225,-0.0,-0.0,0.09152259250000006,0.11944409437500036,False,4.730316500000007,4.730314007297365,27.14765144,90.0,90.0,119.99999414233638,526.0694627679902,
0.2489999999999999,2dm-2952,2dm-3781,mp-568128,bottom-up,InTe,In1 Te1,AB,In-Te,2,mp-568128_sub_round2highcri2-relax,187,P-6m2,In|Te,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.2489999999999999,-1.6019,-1.8509,True,,-11.97684811,-2.9942120275,-6.50875925,-1.6271898125,-2.9942120275,-1.6271898125,-0.0,-0.0,0.11008823500000009,0.243614047236842,False,4.487389760000004,4.487387595458273,27.83276774,90.0,90.0,119.99999449165506,485.3716733105846,
0.0,2dm-2953,2dm-4910,mp-978259,bottom-up,Ba2Sb,Ba2 Sb1,AB2,Ba-Sb,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Ba|Sb,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-19.52587534,-3.2543125566666666,-13.24792238,-2.2079870633333334,-3.2543125566666666,-2.2079870633333334,0.6859593,0.6859593,0.148130848333333,0.28950459277777796,False,5.02595893,6.8932417,27.94016195,90.0,90.0,90.0,967.9910928066394,
2.8004,2dm-2954,2dm-3772,mp-557835,bottom-up,BCl,B1 Cl1,AB,B-Cl,2,mp-557835_sub_round2highcri2-relax,129,P4/nmm,B|Cl,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.8004,-2.1357,-4.9361,False,,-12.60879241,-3.1521981025,-12.08817416,-3.02204354,-3.1521981025,-3.02204354,-0.0,-0.0,0.060454832500000055,1.7584201252777785,False,5.1907074,5.1907074,15.93336907,90.0,90.0,90.0,429.2998263133277,
0.0,2dm-2955,2dm-4910,mp-978259,bottom-up,Sr2As,As1 Sr2,AB2,As-Sr,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,As|Sr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-20.19304956,-3.36550826,-14.21917535,-2.3698625583333333,-3.36550826,-2.3698625583333333,0.8302585,0.8302585,,0.2536965805555558,False,4.54514991,6.11822011,26.44496244,90.0,90.0,90.0,735.3875339376013,
0.0,2dm-2956,2dm-3781,mp-568128,bottom-up,BTe,B1 Te1,AB,B-Te,2,mp-568128_sub_round2highcri2-relax,187,P-6m2,B|Te,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-15.20519132,-3.80129783,-14.24996909,-3.5624922725,-3.80129783,-3.5624922725,0.0017699,0.0017699,,1.1091730316666668,False,3.608526960000001,3.6085258455970033,28.03505325,90.0,90.0,119.99999658624397,316.14899569754186,
0.32389999999999985,2dm-2957,2dm-3781,mp-568128,bottom-up,AlTe,Al1 Te1,AB,Al-Te,2,mp-568128_sub_round2highcri2-relax,187,P-6m2,Al|Te,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.32389999999999985,-1.7712,-2.0951,False,,-13.0655364,-3.2663841,-11.42769885,-2.8569247125,-3.2663841,-2.8569247125,-0.0,-0.0,,0.5535747475000004,False,4.14535264,4.145350886520539,28.15382143,90.0,90.0,119.99999530966659,418.9775789936849,
0.0,2dm-2958,2dm-4910,mp-978259,bottom-up,Mg2Bi,Bi1 Mg2,AB2,Bi-Mg,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Bi|Mg,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-12.6799156,-2.1133192666666667,-1.89103335,-0.31517222500000003,-2.1133192666666667,-0.31517222500000003,0.8541604,0.8541604,0.27218039333333327,0.4179232933333332,False,4.76789996,4.89284,29.00418048,90.0,90.0,90.0,676.6261021954763,
1.3502000000000003,2dm-2959,2dm-3772,mp-557835,bottom-up,AlF,Al1 F1,AB,Al-F,2,mp-557835_sub_round2highcri2-relax,129,P4/nmm,Al|F,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.3502000000000003,-1.5796,-2.9298,False,,-16.87573639,-4.2189340975,-14.61271649,-3.6531791225,-4.2189340975,-3.6531791225,-0.0,-0.0,0.3048354375,0.9591039558333332,False,3.70582612,3.70582612,19.74255854,90.0,90.0,90.0,271.1274631597679,
0.0,2dm-2960,2dm-4910,mp-978259,bottom-up,Ba2As,As1 Ba2,AB2,As-Ba,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,As|Ba,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-21.3354565,-3.5559094166666667,-15.80050334,-2.6334172233333333,-3.5559094166666667,-2.6334172233333333,0.9349175,0.9349175,0.13753437999999996,0.18285260756410304,False,4.71433523,6.56455195,27.17204643,90.0,90.0,90.0,840.9068668693646,
0.0,2dm-2961,2dm-4910,mp-978259,bottom-up,Sr2P,P1 Sr2,AB2,P-Sr,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,P|Sr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-21.59272118,-3.5987868633333338,-16.2530397,-2.7088399499999998,-3.5987868633333338,-2.7088399499999998,0.7794745,0.7794745,,0.2000988712499998,False,4.44279284,5.9913266,26.07156639,90.0,90.0,90.0,693.9787660577615,
0.5426,2dm-2962,2dm-3781,mp-568128,bottom-up,TlSe,Se1 Tl1,AB,Se-Tl,2,mp-568128_sub_round2highcri2-relax,187,P-6m2,Se|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.5426,-1.3025,-1.8451,True,,-12.5680723,-3.142018075,-7.77350452,-1.94337613,-3.142018075,-1.94337613,-0.0,-0.0,0.0703935012500001,0.06268920999999983,False,4.474328290000003,4.474326123481587,24.98246964,90.0,90.0,119.99999456412148,433.1332312856784,
1.0827,2dm-2963,2dm-3781,mp-568128,bottom-up,TlS,S1 Tl1,AB,S-Tl,2,mp-568128_sub_round2highcri2-relax,187,P-6m2,S|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.0827,-0.4803,-1.563,True,,-13.71677781,-3.4291944525,-9.41597416,-2.35399354,-3.4291944525,-2.35399354,0.0,0.0,0.06371400625000012,0.07388994765625023,False,4.313125660000002,4.3131237561978795,23.52816777,90.0,90.0,119.99999501936985,379.0554912498114,
0.0,2dm-2964,2dm-4910,mp-978259,bottom-up,Mg2P,Mg2 P1,AB2,Mg-P,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Mg|P,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-17.6500137,-2.94166895,-10.70359486,-1.7839324766666669,-2.94166895,-1.7839324766666669,-0.0106793,-0.0106793,,0.48589967166666614,False,4.06501362,4.5566254,25.58714666,90.0,90.0,90.0,473.9441752629132,
0.0,2dm-2965,2dm-4910,mp-978259,bottom-up,Ca2As,As1 Ca2,AB2,As-Ca,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,As|Ca,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-21.20806908,-3.5346781800000002,-14.32389026,-2.3873150433333334,-3.5346781800000002,-2.3873150433333334,0.7874266,0.7874266,0.20426411333333316,0.3422705238888888,False,4.30980511,5.72653774,25.41694442,90.0,90.0,90.0,627.2968377257856,
0.0,2dm-2966,2dm-4910,mp-978259,bottom-up,Ca2N,Ca2 N1,AB2,Ca-N,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Ca|N,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-28.13772267,-4.689620445,-21.95021553,-3.658369255,-4.689620445,-3.658369255,0.0033676,0.0033676,,0.18100293500000042,False,3.54956791,4.88376776,22.14324119,90.0,90.0,90.0,383.8589610908643,
0.0,2dm-2967,2dm-3781,mp-568128,bottom-up,BSe,B1 Se1,AB,B-Se,2,mp-568128_sub_round2highcri2-relax,187,P-6m2,B|Se,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-17.0318852,-4.2579713,-16.42525807,-4.1063145175,-4.2579713,-4.1063145175,1.4154398,1.4154398,0.10311052499999995,0.8260417023697917,False,3.279871370000006,3.279870641236871,25.90079202,90.0,90.0,119.99999742989816,241.29994048012298,
0.8716000000000002,2dm-2968,2dm-3781,mp-568128,bottom-up,GaS,Ga1 S1,AB,Ga-S,2,mp-568128_sub_round2highcri2-relax,187,P-6m2,Ga|S,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.8716000000000002,-1.9079,-2.7795,True,,-14.84828078,-3.712070195,-9.99613888,-2.49903472,-3.712070195,-2.49903472,-0.0,-0.0,,0.52004188,False,3.6775419100000004,3.677540695205887,24.09487668,90.0,90.0,119.99999627637986,282.20874920177164,
0.0,2dm-2969,2dm-4910,mp-978259,bottom-up,Mg2N,Mg2 N1,AB2,Mg-N,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Mg|N,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-24.83084093,-4.138473488333333,-17.79605006,-2.9660083433333333,-4.138473488333333,-2.9660083433333333,-1e-06,-1e-06,,0.33387086687500034,False,3.21875377,4.08752084,20.68273033,90.0,90.0,90.0,272.11695618720876,
0.0,2dm-2970,2dm-4910,mp-978259,bottom-up,Ba2N,Ba2 N1,AB2,Ba-N,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Ba|N,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-25.92522036,-4.32087006,-21.08360701,-3.5139345016666668,-4.32087006,-3.5139345016666668,-0.0002472,-0.0002472,,0.13785617666666639,False,3.89832563,5.8194978,24.71260057,90.0,90.0,90.0,560.6374067372503,
0.6435,2dm-2971,2dm-3781,mp-568128,bottom-up,InSe,In1 Se1,AB,In-Se,2,mp-568128_sub_round2highcri2-relax,187,P-6m2,In|Se,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.6435,-1.5469,-2.1904,True,,-13.20777639,-3.3019440975,-8.13831041,-2.0345776025,-3.3019440975,-2.0345776025,0.0,0.0,,0.33162331750000007,False,4.16920176,4.169199975928271,25.68577998,90.0,90.0,119.99999526185285,386.6598245911812,
0.0,2dm-2972,2dm-4910,mp-978259,bottom-up,Be2P,Be2 P1,AB2,Be-P,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Be|P,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-22.80136986,-3.80022831,-20.29846788,-3.38307798,-3.80022831,-3.38307798,1.5599713,1.5599713,,0.6911849008333326,False,3.56274551,3.51168254,21.73472258,90.0,90.0,90.0,271.9281393081971,
2.4321,2dm-2973,2dm-3772,mp-557835,bottom-up,AlCl,Al1 Cl1,AB,Al-Cl,2,mp-557835_sub_round2highcri2-relax,129,P4/nmm,Al|Cl,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.4321,-1.085,-3.5171,False,,-12.42182204,-3.10545551,-11.27036176,-2.81759044,-3.10545551,-2.81759044,0.0,0.0,0.08165381249999992,0.6953302191666664,False,4.24966214,4.24966214,22.8616899,90.0,90.0,90.0,412.8736219987259,
0.31169999999999987,2dm-2974,2dm-3781,mp-568128,bottom-up,AlSe,Al1 Se1,AB,Al-Se,2,mp-568128_sub_round2highcri2-relax,187,P-6m2,Al|Se,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.31169999999999987,-1.703,-2.0147,False,,-14.86763856,-3.71690964,-13.63814698,-3.409536745,-3.71690964,-3.409536745,0.0,0.0,0.24999098375000006,0.6033836050000003,False,3.7845692100000003,3.7845678743382085,26.23475921,90.0,90.0,119.99999610990193,325.4171831583114,
0.1049,2dm-2975,2dm-3781,mp-568128,bottom-up,AlS,Al1 S1,AB,Al-S,2,mp-568128_sub_round2highcri2-relax,187,P-6m2,Al|S,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.1049,-1.2551,-1.36,False,,-16.57215371,-4.1430384275,-15.85530727,-3.9638268175,-4.1430384275,-3.9638268175,-0.0,-0.0,0.3304069912499994,0.6782478786111117,False,3.5601025200000014,3.5601014324243385,25.02215022,90.0,90.0,119.99999647637193,274.65034600433034,
4.621,2dm-2976,2dm-3783,mp-684956,bottom-up,Al2O3,Al2 O3,A2B3,Al-O,2,mp-684956_sub_round2highcri2-relax,164,P-3m1,Al|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",4.621,2.1083,-2.5127,False,,-72.89298439,-7.2892984389999995,-69.42111398,-6.942111398,-7.2892984389999995,-6.942111398,-0.0,-0.0,0.0010253539999993677,0.19199908500000085,False,2.89495887,2.8949590419542464,30.5868018,90.0,90.0,119.99999814940274,221.99823943112278,
0.0,2dm-2977,2dm-3781,mp-568128,bottom-up,BS,B1 S1,AB,B-S,2,mp-568128_sub_round2highcri2-relax,187,P-6m2,B|S,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-19.49888413,-4.8747210325,-19.38328075,-4.8458201875,-4.8747210325,-4.8458201875,-1e-07,-1e-07,0.10179321374999972,0.8859923574305553,False,3.081902050000012,3.0819015670135497,22.85226371,90.0,90.0,119.99999828950328,187.97386085574416,
0.0,2dm-2978,2dm-4910,mp-978259,bottom-up,Be2As,As1 Be2,AB2,As-Be,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,As|Be,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-20.19528617,-3.3658810283333334,-17.08883462,-2.848139103333333,-3.3658810283333334,-2.848139103333333,1.5825784,1.5825784,0.47478640166666697,0.68188278,False,3.6976978,3.63631264,22.82921436,90.0,90.0,90.0,306.9612795317365,
2.5359000000000003,2dm-2979,2dm-3772,mp-557835,bottom-up,BBr,B1 Br1,AB,B-Br,2,mp-557835_sub_round2highcri2-relax,129,P4/nmm,B|Br,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.5359000000000003,-2.3816,-4.9175,False,,-10.92346428,-2.73086607,-10.42534102,-2.606335255,-2.73086607,-2.606335255,-0.0,-0.0,0.07660816750000032,1.7766996077777777,False,5.12729558,5.12729558,18.01354041,90.0,90.0,90.0,473.56084536885317,
0.0,2dm-2980,2dm-4910,mp-978259,bottom-up,Mg2Sb,Mg2 Sb1,AB2,Mg-Sb,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Mg|Sb,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-13.8930632,-2.3155105333333332,-5.59056499,-0.9317608316666667,-2.3155105333333332,-0.9317608316666667,1.6339659,1.6339659,0.28961165,0.43248500500000064,False,4.58171221,4.81524844,28.40213359,90.0,90.0,90.0,626.6102164759275,
0.40769999999999995,2dm-2981,2dm-3772,mp-557835,bottom-up,BI,B1 I1,AB,B-I,2,mp-557835_sub_round2highcri2-relax,129,P4/nmm,B|I,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.40769999999999995,-1.0522,-1.4599,False,,-10.11719308,-2.52929827,-9.53117011,-2.3827925275,-2.52929827,-2.3827925275,0.0,0.0,0.11439266999999997,1.6121008577777785,False,4.01956716,4.01956716,21.02988897,90.0,90.0,90.0,339.7782369305276,
0.0,2dm-2982,2dm-4910,mp-978259,bottom-up,Sr2N,N1 Sr2,AB2,N-Sr,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,N|Sr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-25.73460349,-4.289100581666667,-20.4521256,-3.4086876,-4.289100581666667,-3.4086876,0.0006461,0.0006461,0.1247905083333336,0.16145091833333325,False,3.77126424,5.3031824,23.61798139,90.0,90.0,90.0,472.3525930264129,
0.0,2dm-2983,2dm-4910,mp-978259,bottom-up,Be2N,Be2 N1,AB2,Be-N,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Be|N,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-32.68700852,-5.447834753333333,-30.30037712,-5.050062853333333,-5.447834753333333,-5.050062853333333,0.4294416,0.4294416,,0.7191368285416662,False,2.677073,3.12135494,18.06472623,90.0,90.0,90.0,150.9505691282578,
3.9397999999999995,2dm-2984,2dm-3772,mp-557835,bottom-up,BF,B1 F1,AB,B-F,2,mp-557835_sub_round2highcri2-relax,129,P4/nmm,B|F,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.9397999999999995,-2.3435,-6.2833,False,,-18.36477093,-4.5911927325,-16.78165337,-4.1954133425,-4.5911927325,-4.1954133425,0.0,0.0,,1.5456103842361113,False,4.69838272,4.69838272,14.94356944,90.0,90.0,90.0,329.8763094176706,
0.0,2dm-2985,2dm-4910,mp-978259,bottom-up,Ca2P,Ca2 P1,AB2,Ca-P,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Ca|P,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-22.79270975,-3.7987849583333335,-16.54382724,-2.75730454,-3.7987849583333335,-2.75730454,0.7873177,0.7873177,,0.07412589055555552,False,4.21555026,5.60507675,24.72694274,90.0,90.0,90.0,584.2601400116754,
0.0,2dm-2986,2dm-4910,mp-978259,bottom-up,Ba2Bi,Ba2 Bi1,AB2,Ba-Bi,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Ba|Bi,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-18.37734532,-3.0628908866666666,-9.60622252,-1.6010370866666666,-3.0628908866666666,-1.6010370866666666,1.351542,1.351542,0.15632358833333337,0.3118851516666665,False,5.11311602,6.99581844,27.76886961,90.0,90.0,90.0,993.3044437343582,
0.0,2dm-2987,2dm-4910,mp-978259,bottom-up,Ca2Bi,Bi1 Ca2,AB2,Bi-Ca,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Bi|Ca,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-17.42221854,-2.90370309,-7.3189545,-1.21982575,-2.90370309,-1.21982575,1.5732005,1.5732005,0.22812278666666663,0.4862231933333332,False,4.84342842,6.13067932,26.78308309,90.0,90.0,90.0,795.283650547927,
0.0,2dm-2988,2dm-4910,mp-978259,bottom-up,Ba2P,Ba2 P1,AB2,Ba-P,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Ba|P,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-22.56693923,-3.761156538333333,-17.67692718,-2.94615453,-3.761156538333333,-2.94615453,0.8890781,0.8890781,0.1334765,0.14477648979166657,False,4.60626838,6.46068399,26.80831574,90.0,90.0,90.0,797.8059427502134,
0.0,2dm-2989,2dm-4910,mp-978259,bottom-up,Sr2Bi,Bi1 Sr2,AB2,Bi-Sr,2,mp-978259_sub_round2highcri2-relax,59,Pmmn,Bi|Sr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-16.63247655,-2.772079425,-7.46673136,-1.2444552266666666,-2.772079425,-1.2444552266666666,0.2986238,0.2986238,,0.42682358333333337,False,5.11905451,6.18729064,30.46681394,90.0,90.0,90.0,964.9777760201397,
0.0,2dm-2990,mp-1056059,mp-1056059,top-down,O2,O2,A,O,1,mp-1056059_top-down-relax,123,P4/mmm,O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-3.41639962,-3.41639962,-2.81688813,-2.81688813,-3.41639962,-2.81688813,-1e-07,-1e-07,0.07240443999999968,1.51912829875,False,1.79905792,1.79905792,20.0,90.0,90.0,90.0,64.73218799029453,
0.0,2dm-2991,mp-1014298,mp-1014298,top-down,C3N,C3 N1,AB3,C-N,2,mp-1014298_top-down-relax,47,Pmmm,C|N,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-28.47251415,-7.1181285375,-28.19947552,-7.04986888,-7.1181285375,-7.04986888,5.8e-06,5.8e-06,0.0879791550000002,1.7881559962800013,False,2.35392709,4.73662427,20.000678,90.0,90.0,90.0,223.00092316111844,
2.1592,2dm-2992,mp-1007824,mp-1007824,top-down,GaN,Ga1 N1,AB,Ga-N,2,mp-1007824_top-down-relax,187,P-6m2,Ga|N,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,2.1592,-2.0387,-4.1979,False,False,-11.60658639,-5.803293195,-8.8877281,-4.44386405,-5.803293195,-4.44386405,0.0,0.0,0.06660893499999965,0.354160845,False,3.21119894,3.2114346923208954,20.005301,90.0,90.0,119.99758193754306,178.67040003941443,
0.0,2dm-2993,mp-1080576,mp-1080576,top-down,LiB,B1 Li1,AB,B-Li,2,mp-1080576_top-down-relax,51,Pmma,B|Li,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-15.28123015,-3.8203075375,-14.02255757,-3.5056393925,-3.8203075375,-3.5056393925,0.0633735,0.0633735,0.6877575187499998,0.6507002024999999,False,3.08620498,7.25587404,20.0,90.0,90.0,90.0,447.8622919300144,
0.0,2dm-2994,mp-10021,mp-10021,top-down,Ga,Ga1,A,Ga,1,mp-10021_top-down-relax,51,Pmma,Ga,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-5.60079876,-2.80039938,-0.61319147,-0.306595735,-2.80039938,-0.306595735,0.0,0.0,,0.23683406000000007,False,2.67149725,2.66230307,22.343883,90.0,90.0,90.0,158.91718847411965,
0.6616,2dm-2995,mp-1201,mp-1201,top-down,Sb2Te3,Sb2 Te3,A2B3,Sb-Te,2,mp-1201_top-down-relax,164,P-3m1,Sb|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6616,-0.4273,-1.0889,False,False,-18.25674396,-3.6513487920000003,-15.92416656,-3.184833312,-3.6513487920000003,-3.184833312,-0.0,-0.0,0.0817529020000003,1.0298904159999998,False,4.32458447,4.324584298856046,27.395732,90.0,90.0,60.00000626361686,443.71317041124615,
0.0,2dm-2996,mp-12574,mp-12574,top-down,Dy2C,C1 Dy2,AB2,C-Dy,2,mp-12574_top-down-relax,164,P-3m1,C|Dy,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.25091439,-6.08363813,-14.64089414,-4.880298046666667,-6.08363813,-4.880298046666667,0.0289448,0.0289448,,0.20496787203703715,False,3.49816947,3.498169544892382,22.697412,90.0,90.0,59.999992052296996,240.54073716148258,
0.0,2dm-2997,mp-1063495,mp-1063495,top-down,HgBrN,Br1 Hg1 N1,ABC,Br-Hg-N,3,mp-1063495_top-down-relax,25,Pmm2,Br|Hg|N,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-7.24934023,-2.416446743333333,-4.78050437,-1.5935014566666668,-2.416446743333333,-1.5935014566666668,-0.0,-0.0,0.15365231999999995,1.1635394675399997,False,4.01675877,4.46057488,21.278058,90.0,90.0,90.0,381.2400986358432,
0.0,2dm-2998,mp-1094853,mp-1094853,top-down,LiMg,Li1 Mg1,AB,Li-Mg,2,mp-1094853_top-down-relax,164,P-3m1,Li|Mg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-6.51738039,-1.6293450975,-1.25792204,-0.31448051,-1.6293450975,-0.31448051,-0.0009928,-0.0009928,0.15070114,0.18999913750000008,False,3.1826587,3.182659275235259,27.651655,90.0,90.0,119.99999402115434,242.56715978451405,
1.0572,2dm-2999,mp-1096785,mp-1096785,top-down,Al2Zn2S5,Al2 S5 Zn2,A2B2C5,Al-S-Zn,3,mp-1096785_top-down-relax,164,P-3m1,Al|S|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.0572,0.4693,-0.5879,False,False,-38.0475903,-4.227510033333334,-32.7602856,-3.6400317333333336,-4.227510033333334,-3.6400317333333336,-0.0,-0.0,0.02672532999999966,0.1513209050000004,False,3.66757208,3.667572623157807,31.890956,90.0,90.0,120.00000412049604,371.49718921520207,
0.0,2dm-3000,mp-1008626,mp-1008626,top-down,VTe2,Te2 V1,AB2,Te-V,2,mp-1008626_top-down-relax,164,P-3m1,Te|V,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.26765195,-5.422550650000001,-12.95574595,-4.318581983333334,-5.422550650000001,-4.318581983333334,1.0069919,1.0069919,0.09818503999999972,0.022632576666666182,False,3.654720918564904,3.65518822000538,23.418116,90.0,90.0,119.95095918239518,271.05720221040673,
0.0,2dm-3001,mp-1079923,mp-1079923,top-down,H3W,H3 W1,AB3,H-W,2,mp-1079923_top-down-relax,11,P2_1/m,H|W,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-44.60668735,-5.57583591875,-41.38503985,-5.17312998125,-5.57583591875,-5.17312998125,-2.8e-06,-2.8e-06,0.03144636125000044,0.09387310728499987,False,3.06499495,3.08412039,24.141819,90.0,90.0,90.0,228.2081106394966,
0.0,2dm-3002,mp-1087512,mp-1087512,top-down,TmTe3,Te3 Tm1,AB3,Te-Tm,2,mp-1087512_top-down-relax,129,P4/nmm,Te|Tm,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-34.61786049,-4.32723256125,-28.51887673,-3.56485959125,-4.32723256125,-3.56485959125,-5.2e-06,-5.2e-06,,0,False,4.32989211,4.33280929,29.016733,90.0,90.0,90.0,544.3712270738321,
0.0,2dm-3003,mp-1097794,mp-1097794,top-down,Ti2H2O3,H2 O3 Ti2,A2B2C3,H-O-Ti,3,mp-1097794_top-down-relax,164,P-3m1,H|O|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-49.39593989,-7.056562841428572,-44.6022412,-6.371748742857143,-7.056562841428572,-6.371748742857143,4.41e-05,4.41e-05,0.03489148428571465,0.32713668787571315,False,3.10227386,3.1222878790599906,26.496727,90.0,90.0,119.78817227520152,222.740400590586,
0.0,2dm-3004,mp-13152,mp-13152,top-down,TiSe,Se1 Ti1,AB,Se-Ti,2,mp-13152_top-down-relax,129,P4/nmm,Se|Ti,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-26.07226492,-6.51806623,-21.4570504,-5.3642626,-6.51806623,-5.3642626,0.0,0.0,0.09449658000000039,0.3037775428125,False,4.15178522,4.15178522,22.865869,90.0,90.0,90.0,394.1463127615097,
0.0,2dm-3005,mp-1084847,mp-1084847,top-down,TbTe3,Tb1 Te3,AB3,Tb-Te,2,mp-1084847_top-down-relax,129,P4/nmm,Tb|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-35.58590027,-4.44823753375,-29.59829723,-3.69978715375,-4.44823753375,-3.69978715375,-1.7e-06,-1.7e-06,0.057617852499999955,0,False,4.34993778,4.3500435,29.156461,90.0,90.0,90.0,551.7107589246539,
0.0,2dm-3006,mp-1018158,mp-1018158,top-down,DySb2,Dy1 Sb2,AB2,Dy-Sb,2,mp-1018158_top-down-relax,21,C222,Dy|Sb,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-13.41243018,-4.47081006,-10.34563033,-3.4485434433333335,-4.47081006,-3.4485434433333335,7.36e-05,7.36e-05,0.08539353333333288,0.5684071916666671,False,3.34388479,3.4618319163345963,24.915313,90.0,90.0,118.87919874935511,252.55105438496008,
0.0,2dm-3007,mp-1077588,mp-1077588,top-down,SiNiSb,Ni1 Sb1 Si1,ABC,Ni-Sb-Si,3,mp-1077588_top-down-relax,129,P4/nmm,Ni|Sb|Si,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-30.31143702,-5.05190617,-21.94624575,-3.657707625,-5.05190617,-3.657707625,-0.0,-0.0,0.10737056333333328,0.39413809833333335,False,4.06983429,4.06983429,23.746369,90.0,90.0,90.0,393.3241975122018,
0.0,2dm-3008,mp-1018658,mp-1018658,top-down,CaCoSi,Ca1 Co1 Si1,ABC,Ca-Co-Si,3,mp-1018658_top-down-relax,129,P4/nmm,Ca|Co|Si,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-31.47857123,-5.246428538333333,-23.9042491,-3.9840415166666667,-5.246428538333333,-3.9840415166666667,-0.0001369,-0.0001369,0.1728638866666672,0.11680942833333319,False,3.88196174,3.88196174,24.576647,90.0,90.0,90.0,370.36090199208354,
0.0,2dm-3009,mp-1068653,mp-1068653,top-down,CaSi3Ir,Ca1 Ir1 Si3,ABC3,Ca-Ir-Si,3,mp-1068653_top-down-relax,99,P4mm,Ca|Ir|Si,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-26.31965105,-5.26393021,-22.33374764,-4.466749527999999,-5.26393021,-4.466749527999999,0.0034361,0.0034361,0.8074633120000003,0.7175342922115373,False,4.16143023,4.16143023,23.491546,90.0,90.0,90.0,406.8148844820284,
1.1445,2dm-3010,mp-1080407,mp-1080407,top-down,Ca2CoO3,Ca2 Co1 O3,AB2C3,Ca-Co-O,3,mp-1080407_top-down-relax,12,C2/m,Ca|Co|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.1445,-0.1033,-1.2478,False,False,-36.00865165,-6.001441941666666,-29.76480412,-4.9608006866666665,-6.001441941666666,-4.9608006866666665,2.9997978,2.9997978,0.0077294433333339185,0.31294885416666673,True,3.833884013220215,3.8338846490997054,24.235133,90.0,90.0,61.35032554292801,312.61082593196426,
0.0,2dm-3011,mp-1094004,mp-1094004,top-down,Zn2Ga2S5,Ga2 S5 Zn2,A2B2C5,Ga-S-Zn,3,mp-1094004_top-down-relax,156,P3m1,Ga|S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-34.5113002,-3.834588911111111,-24.88673222,-2.765192468888889,-3.834588911111111,-2.765192468888889,-1.3e-05,-1.3e-05,0.06222135888888891,0.1641912711111111,False,3.75070969,3.750709645942079,32.2148,90.0,90.0,120.00000047676888,392.47587367657036,
0.0,2dm-3012,mp-1064840,mp-1064840,top-down,BiS,Bi1 S1,AB,Bi-S,2,mp-1064840_top-down-relax,12,C2/m,Bi|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-16.039196,-4.009799,-12.43236191,-3.1080904775,-4.009799,-3.1080904775,-3e-07,-3e-07,0.011021997500000325,0.28919258791666547,False,4.005381681829163,4.005381592575863,23.436881,90.0,90.0,89.52062821574216,375.98664513915963,
2.2287,2dm-3013,mp-1057015,mp-1057015,top-down,PbS,Pb1 S1,AB,Pb-S,2,mp-1057015_top-down-relax,156,P3m1,Pb|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.2287,-1.6811,-3.9098,False,False,-8.42916937,-4.214584685,-6.18975432,-3.09487716,-4.214584685,-3.09487716,-0.0,-0.0,,0.24298514000000004,False,3.91465099,3.914651389310433,21.598773,90.0,90.0,59.99999677701576,286.64596934632357,
0.0,2dm-3014,mp-1066821,mp-1066821,top-down,SN,N1 S1,AB,N-S,2,mp-1066821_top-down-relax,129,P4/nmm,N|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-19.80808632,-4.95202158,-19.03471068,-4.75867767,-4.95202158,-4.75867767,1.18e-05,1.18e-05,0.0996234075000002,0.8609613359674997,False,3.64992028,3.64992028,21.297207,90.0,90.0,90.0,283.71964635545277,
0.0,2dm-3015,mp-1094196,mp-1094196,top-down,Mg2Sn,Mg2 Sn1,AB2,Mg-Sn,2,mp-1094196_top-down-relax,191,P6/mmm,Mg|Sn,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,,-6.08848143,-2.02949381,0.00623562,0.00207854,-2.02949381,0.00207854,-0.0001304,-0.0001304,0.47397804083333334,0.5614594333333334,False,4.95584558,5.006459443948511,20.0,90.0,90.0,119.66613313066931,431.181746923285,
0.0,2dm-3016,mp-1063268,mp-1063268,top-down,CoO2,Co1 O2,AB2,Co-O,2,mp-1063268_top-down-relax,47,Pmmm,Co|O,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-15.91906579,-5.306355263333333,-12.75255997,-4.250853323333334,-5.306355263333333,-4.250853323333334,2.9535744,2.9535744,-2.1280000000345467e-05,0.39889755250000025,True,2.6552235,3.34065581,22.400849,90.0,90.0,90.0,198.69973778101968,
1.2153,2dm-3017,mp-13682,mp-13682,top-down,PdS2,Pd1 S2,AB2,Pd-S,2,mp-13682_top-down-relax,14,P2_1/c,Pd|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.2153,-2.6957,-3.911,False,False,-28.43622794,-4.739371323333333,-23.65600822,-3.942668036666667,-4.739371323333333,-3.942668036666667,-0.0,-0.0,0.1464726708333326,0,False,5.45774424,5.57586458,21.258494,90.0,90.0,90.0,646.9308957573407,
0.17829999999999968,2dm-3018,mp-1002573,mp-1002573,top-down,MnHO2,H1 Mn1 O2,ABC2,H-Mn-O,3,mp-1002573_top-down-relax,8,Cm,H|Mn|O,8,Cm,m,monoclinic,spglib,C -2y,0.17829999999999968,-2.7551,-2.9334,False,False,-25.60955596,-6.40238899,-21.98404553,-5.4960113825,-6.40238899,-5.4960113825,3.9997575,3.9997575,0.21145016250000026,0.18284071070312446,True,2.9512180032892936,3.24195804136757,23.089957,90.0,90.0,117.06233582286886,196.73046397273023,
0.0,2dm-3019,mp-10033,mp-10033,top-down,NbS2,Nb1 S2,AB2,Nb-S,2,mp-10033_top-down-relax,187,P-6m2,Nb|S,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-21.39340963,-7.131136543333334,-19.42983088,-6.476610293333334,-7.131136543333334,-6.476610293333334,0.5181801,0.5181801,0.09254317166666581,0.0038528766666665604,False,3.3652599,3.3652598892507557,23.132218,90.0,90.0,119.99999027589222,226.87423105672812,
1.2469,2dm-3020,mp-1094075,mp-1094075,top-down,P,P1,A,P,1,mp-1094075_top-down-relax,6,Pm,P,6,Pm,m,monoclinic,spglib,P -2y,1.2469,-1.3101,-2.557,False,False,-53.40307275,-5.340307275,-53.28723672,-5.328723672000001,-5.340307275,-5.328723672000001,-0.0,-0.0,,0.06487415690476173,False,5.618935856064159,6.343139818032526,23.456171,90.0,90.0,103.8751441265522,811.6232197239311,
0.8133000000000004,2dm-3021,mp-1080483,mp-1080483,top-down,BC2N,B1 C2 N1,ABC2,B-C-N,3,mp-1080483_top-down-relax,38,Amm2,B|C|N,38,Amm2,mm2,orthorhombic,spglib,A 2 -2,0.8133000000000004,-2.3648,-3.1781,False,False,-66.72912387,-8.34114048375,-66.42306432,-8.30288304,-8.34114048375,-8.30288304,0.0,0.0,0.07658821875000044,0.6647788912500001,False,4.994619820065248,5.023872670836537,20.541333,90.0,90.0,119.80510421796497,447.2495163983509,
0.0,2dm-3022,mp-1094495,mp-1094495,top-down,YMg2,Mg2 Y1,AB2,Mg-Y,2,mp-1094495_top-down-relax,59,Pmmn,Mg|Y,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-17.83012537,-2.9716875616666667,-6.85038406,-1.1417306766666666,-2.9716875616666667,-1.1417306766666666,-9.66e-05,-9.66e-05,0.2166824091666666,0.34552341666666697,False,3.48467695,5.30345705,26.659355,90.0,90.0,90.0,492.6871286301402,
0.0,2dm-3023,mp-1070580,mp-1070580,top-down,Al3Ru2,Al3 Ru2,A2B3,Al-Ru,2,mp-1070580_top-down-relax,123,P4/mmm,Al|Ru,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-31.77583378,-6.355166756,-25.68166384,-5.136332768,-6.355166756,-5.136332768,3.9e-06,3.9e-06,0.32414634399999986,0.3093689829999997,False,3.04791133,3.04791133,25.544133,90.0,90.0,90.0,237.29895375779645,
0.0,2dm-3024,mp-1077298,mp-1077298,top-down,TbMgNi,Mg1 Ni1 Tb1,ABC,Mg-Ni-Tb,3,mp-1077298_top-down-relax,51,Pmma,Mg|Ni|Tb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-24.6049532,-4.100825533333333,-10.92792911,-1.8213215183333331,-4.100825533333333,-1.8213215183333331,-0.0,-0.0,0.23394775000000023,0.21730038500000415,False,3.69623762,3.83433659,27.134848,90.0,90.0,90.0,384.57186644328243,
0.1998000000000002,2dm-3025,mp-1078708,mp-1078708,top-down,TcCl3,Cl3 Tc1,AB3,Cl-Tc,2,mp-1078708_top-down-relax,12,C2/m,Cl|Tc,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.1998000000000002,-3.0688,-3.2686,False,False,-36.85395728,-4.60674466,-31.07754209,-3.88469276125,-4.60674466,-3.88469276125,2.0071792,2.0071792,0.07140561999999973,0,False,5.700457708562056,5.700458256410712,23.219115,90.0,90.0,115.37121586023274,681.7382647283567,
0.0,2dm-3026,mp-1096788,mp-1096788,top-down,Zn3(GaS3)2,Ga2 S6 Zn3,A2B3C6,Ga-S-Zn,3,mp-1096788_top-down-relax,156,P3m1,Ga|S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-41.35903006,-3.759911823636364,-29.3922563,-2.6720232999999998,-3.759911823636364,-2.6720232999999998,0.0025725,0.0025725,0.0562374727272732,0.14980396818181774,False,3.770287581275664,3.7702877768360956,35.347466,90.0,90.0,60.00053892993775,435.1512678901378,
0.0,2dm-3027,mp-1033689,mp-1033689,top-down,RbMg6BO7,B1 Mg6 O7 Rb1,ABC6D7,B-Mg-O-Rb,4,mp-1033689_top-down-relax,99,P4mm,B|Mg|O|Rb,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-79.15476052,-5.2769840346666665,-65.44745632,-4.363163754666667,-5.2769840346666665,-4.363163754666667,0.0003771,0.0003771,0.022826709999999473,0.6563814813030326,False,4.03327875,4.03327875,29.093598,90.0,90.0,90.0,473.27537703384917,
0.0,2dm-3028,mp-1078110,mp-1078110,top-down,Mn(GaS2)2,Ga2 Mn1 S4,AB2C4,Ga-Mn-S,3,mp-1078110_top-down-relax,156,P3m1,Ga|Mn|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-35.42165518,-5.060236454285715,-27.88024568,-3.9828922400000004,-5.060236454285715,-3.9828922400000004,4.3518286,4.3518286,0.04633314428571422,0.13876620428571318,False,3.70486621,3.7048663203352556,29.123631,90.0,90.0,60.00000089586593,346.1953475184754,
0.0,2dm-3029,mp-1096787,mp-1096787,top-down,Al2Zn2S5,Al2 S5 Zn2,A2B2C5,Al-S-Zn,3,mp-1096787_top-down-relax,156,P3m1,Al|S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-38.04102676,-4.226780751111111,-32.62104925,-3.6245610277777778,-4.226780751111111,-3.6245610277777778,-2.7e-06,-2.7e-06,0.0749986777777778,0.15205018722222352,False,3.69660453,3.6966043251737455,32.167137,90.0,90.0,60.0000070262693,380.6703311270938,
3.7001,2dm-3030,mp-1077904,mp-1077904,top-down,CdPb2(ClO)2,Cd1 Cl2 O2 Pb2,AB2C2D2,Cd-Cl-O-Pb,4,mp-1077904_top-down-relax,12,C2/m,Cd|Cl|O|Pb,12,C2/m,2/m,monoclinic,spglib,-C 2y,3.7001,-0.2005,-3.9006,False,False,-30.09411888,-4.29915984,-22.13168914,-3.161669877142857,-4.29915984,-3.161669877142857,-0.0,-0.0,0.08880505285714291,0,False,3.85087097,6.436704090007482,23.908292,90.0,90.0,72.59442230301126,565.4778238912969,
0.03139999999999965,2dm-3031,mp-1077889,mp-1077889,top-down,IrC2,C2 Ir1,AB2,C-Ir,2,mp-1077889_top-down-relax,12,C2/m,C|Ir,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.03139999999999965,-2.3288,-2.3602,False,True,-46.8203716,-7.803395266666667,-43.46010831,-7.243351385,-7.803395266666667,-7.243351385,-1.8e-06,-1.8e-06,0.054815656666666435,1.3006950183333332,False,2.77732367,3.6518543489995605,24.321311,90.0,90.0,67.65008087610543,228.14540836652017,
0.0,2dm-3032,mp-10232,mp-10232,top-down,NaMnSe2,Mn1 Na1 Se2,ABC2,Mn-Na-Se,3,mp-10232_top-down-relax,156,P3m1,Mn|Na|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-18.98533443,-4.7463336075,-13.95342799,-3.4883569975,-4.7463336075,-3.4883569975,3.9987445,3.9987445,0.23144637250000022,0.25262719562499925,False,4.26022941,4.260229873687172,25.090207,90.0,90.0,120.0000054219446,394.36727711501595,
0.0,2dm-3033,mp-11675,mp-11675,top-down,NbTe2,Nb1 Te2,AB2,Nb-Te,2,mp-11675_top-down-relax,12,C2/m,Nb|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-53.07894334,-5.897660371111112,-44.46210447,-4.94023383,-5.897660371111112,-4.94023383,2.54e-05,2.54e-05,0.12198015777777726,0,False,3.62791781,9.913254065344418,24.0761,90.0,90.0,79.45642902162099,851.2646463907333,
2.1169,2dm-3034,mp-1018719,mp-1018719,top-down,HfTaNO3,Hf1 N1 O3 Ta1,ABCD3,Hf-N-O-Ta,4,mp-1018719_top-down-relax,25,Pmm2,Hf|N|O|Ta,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,2.1169,-2.1443,-4.2612,True,False,-60.19039743,-10.031732905,-55.58387801,-9.263979668333333,-10.031732905,-9.263979668333333,0.0,0.0,0.14781991000000083,0.2075158987500032,False,3.23076605,3.87456007,24.57292,90.0,90.0,90.0,307.5988275215466,
0.0,2dm-3035,mp-1018150,mp-1018150,top-down,NbTe2,Nb1 Te2,AB2,Nb-Te,2,mp-1018150_top-down-relax,164,P-3m1,Nb|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.62054003,-5.873513343333333,-14.75756452,-4.919188173333334,-5.873513343333333,-4.919188173333334,0.228346,0.228346,0.1063408800000003,0.04767205777777761,False,3.6889992844231254,3.688999500412429,23.682192,90.0,90.0,60.06433693600068,279.28710595321496,
0.0,2dm-3036,mp-1094279,mp-1094279,top-down,SrMg2,Mg2 Sr1,AB2,Mg-Sr,2,mp-1094279_top-down-relax,51,Pmma,Mg|Sr,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-7.63596335,-1.2726605583333332,2.5819175,0.4303195833333333,-1.2726605583333332,0.4303195833333333,6.7e-06,6.7e-06,0.3596481783333333,0.4700509791666667,False,3.56627931,5.78977095,28.553664,90.0,90.0,90.0,589.574351006654,
0.0,2dm-3037,mp-1078737,mp-1078737,top-down,HoCoGe2,Co1 Ge2 Ho1,ABC2,Co-Ge-Ho,3,mp-1078737_top-down-relax,129,P4/nmm,Co|Ge|Ho,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-44.17077883,-5.52134735375,-26.87436677,-3.35929584625,-5.52134735375,-3.35929584625,2.6e-06,2.6e-06,0.36386693999999986,0.3222784249999995,False,4.08502657,4.08480201,26.779224,90.0,90.0,90.0,446.8521839021739,
0.0,2dm-3038,mp-1018632,mp-1018632,top-down,Ho(CuS)2,Cu2 Ho1 S2,AB2C2,Cu-Ho-S,3,mp-1018632_top-down-relax,164,P-3m1,Cu|Ho|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-24.85494497,-4.970988994,-16.14803171,-3.2296063420000003,-4.970988994,-3.2296063420000003,-3.4e-06,-3.4e-06,0.1094218059999994,0.33762156000000143,False,3.878394271279974,3.8783944856080885,24.290997,90.0,90.0,59.969241810895035,316.3335249128305,
0.0,2dm-3039,mp-1094006,mp-1094006,top-down,Zn(GaS2)2,Ga2 S4 Zn1,AB2C4,Ga-S-Zn,3,mp-1094006_top-down-relax,156,P3m1,Ga|S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-27.84794673,-3.9782781042857143,-20.55083979,-2.935834255714286,-3.9782781042857143,-2.935834255714286,-6.41e-05,-6.41e-05,0.061024459999999614,0.16046040571428755,False,3.72342424,3.723423953426338,29.109028,90.0,90.0,59.999997454015265,349.49690523294134,
0.0,2dm-3040,mp-1094878,mp-1094878,top-down,MgBi2,Bi2 Mg1,AB2,Bi-Mg,2,mp-1094878_top-down-relax,51,Pmma,Bi|Mg,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-18.58004142,-3.09667357,-7.42811568,-1.23801928,-3.09667357,-1.23801928,-3e-07,-3e-07,0.1375541183333333,0.14511533444444424,False,3.46243108,5.8317727,27.515123,90.0,90.0,90.0,555.5884191147052,
1.0621,2dm-3041,mp-1078943,mp-1078943,top-down,FeHO2,Fe1 H1 O2,ABC2,Fe-H-O,3,mp-1078943_top-down-relax,31,Pmn2_1,Fe|H|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.0621,-3.1947,-4.2568,True,False,-44.24998394,-5.5312479925,-36.38324345,-4.54790543125,-5.5312479925,-4.54790543125,10.0045607,10.0045607,0.020801717499999484,0.5274286146875005,True,2.63857492,4.00331704,25.853382,90.0,90.0,90.0,273.09061685324184,
0.0,2dm-3042,mp-140,mp-140,top-down,Ga,Ga1,A,Ga,1,mp-140_top-down-relax,123,P4/mmm,Ga,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-2.51391103,-2.51391103,0.0094673,0.0094673,-2.51391103,0.0094673,1.5e-06,1.5e-06,0.55705966,0.52332241,False,2.62146998,2.62146998,20.0,90.0,90.0,90.0,137.44209712082403,
1.9673000000000003,2dm-3043,mp-130,mp-130,top-down,P,P1,A,P,1,mp-130_top-down-relax,164,P-3m1,P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.9673000000000003,-2.1329,-4.1002,False,False,-10.72331834,-5.36165917,-10.66299395,-5.331496975,-5.36165917,-5.331496975,-0.0,-0.0,0.08130804999999963,0.04352226190476127,False,3.2964704100000004,3.2964706776340558,21.137996,90.0,90.0,59.99999427605197,198.92658027898517,
0.0,2dm-3044,mp-1078415,mp-1078415,top-down,CaFeSO,Ca1 Fe1 O1 S1,ABCD,Ca-Fe-O-S,4,mp-1078415_top-down-relax,156,P3m1,Ca|Fe|O|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-22.16072801,-5.5401820025,-17.15461842,-4.288654605,-5.5401820025,-4.288654605,3.9989333,3.9989333,0.2954009125000008,0.3998522087500005,True,3.91377969,3.9137788713999,23.679323,90.0,90.0,119.99999758234759,314.1178262844939,
1.7007,2dm-3045,mp-1078500,mp-1078500,top-down,PbS,Pb1 S1,AB,Pb-S,2,mp-1078500_top-down-relax,129,P4/nmm,Pb|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.7007,-0.2767,-1.9774,False,False,-17.58653251,-4.3966331275,-13.31095222,-3.327738055,-4.3966331275,-3.327738055,-0.0,-0.0,0.13733061999999974,0.06093669749999986,False,4.22005928,4.22521503,22.91151,90.0,90.0,90.0,408.52729672164435,
0.2801,2dm-3046,mp-1080031,mp-1080031,top-down,Co(ClO3)2,Cl2 Co1 O6,AB2C6,Cl-Co-O,3,mp-1080031_top-down-relax,12,C2/m,Cl|Co|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.2801,-5.3746,-5.6547,False,False,-37.58194199,-4.175771332222222,-31.31626622,-3.4795851355555554,-4.175771332222222,-3.4795851355555554,2.9970057,2.9970057,0.05305670444444477,0.2751509245833317,True,4.8697179,6.072054857216924,22.732705,90.0,90.0,66.35965784996809,615.7781854845786,
0.0,2dm-3047,mp-1084840,mp-1084840,top-down,TiZn(BiO3)2,Bi2 O6 Ti1 Zn1,ABC2D6,Bi-O-Ti-Zn,4,mp-1084840_top-down-relax,8,Cm,Bi|O|Ti|Zn,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-62.47324565,-6.247324565,-51.93298963,-5.193298963,-6.247324565,-5.193298963,-0.0020429,-0.0020429,0.26700904199999975,0.25705021250000115,False,3.845828409894938,3.8458290151349166,28.528207,90.0,90.0,89.72650878852963,421.93874272199145,
0.03059999999999996,2dm-3048,mp-1025426,mp-1025426,top-down,CeI3,Ce1 I3,AB3,Ce-I,2,mp-1025426_top-down-relax,59,Pmmn,Ce|I,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.03059999999999996,-1.8871,-1.9177,False,False,-31.96085541,-3.99510692625,-26.7745077,-3.3468134625,-3.99510692625,-3.3468134625,2.00113,2.00113,0.09816834625000004,0,False,4.28847495,10.05459327,24.803877,90.0,90.0,90.0,1069.5151818609777,
0.0,2dm-3049,mp-1019239,mp-1019239,top-down,PdN2,N2 Pd1,AB2,N-Pd,2,mp-1019239_top-down-relax,47,Pmmm,N|Pd,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-20.84214196,-6.947380653333333,-18.16666601,-6.055555336666667,-6.947380653333333,-6.055555336666667,3e-07,3e-07,0.08356928666666619,0.08180685174666635,False,2.96212821,5.0254793,20.0,90.0,90.0,90.0,297.722280066021,
1.0613,2dm-3050,mp-1019322,mp-1019322,top-down,Te2W,Te2 W1,AB2,Te-W,2,mp-1019322_top-down-relax,187,P-6m2,Te|W,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.0613,-0.2339,-1.2952,True,False,-19.47128752,-6.490429173333333,-16.67864073,-5.559546910000001,-6.490429173333333,-5.559546910000001,-0.0,-0.0,0.08972525666666531,0.030060454166667583,False,3.565227863326529,3.565227603639486,23.646143,90.0,90.0,119.99635356068465,260.30436587747386,
0.0,2dm-3051,mp-1094559,mp-1094559,top-down,LiMg2,Li1 Mg2,AB2,Li-Mg,2,mp-1094559_top-down-relax,164,P-3m1,Li|Mg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.71446344,-1.61907724,-0.67850095,-0.11308349166666666,-1.61907724,-0.11308349166666666,3.14e-05,3.14e-05,0.10472474500000002,0.13972534000000003,False,3.20069755,3.2006975502663564,32.46212,90.0,90.0,119.99998955873218,288.0028802711628,
0.0,2dm-3052,mp-1077525,mp-1077525,top-down,U2S,S1 U2,AB2,S-U,2,mp-1077525_top-down-relax,13,P2/c,S|U,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-53.25468289,-8.875780481666666,-44.85293272,-7.475488786666666,-8.875780481666666,-7.475488786666666,3.2000483,3.2000483,,0.9455403250000014,False,6.172989182903312,6.917408175627348,20.206464,90.0,90.0,73.76374318239421,828.4253425108462,
0.0,2dm-3053,mp-11693,mp-11693,top-down,TePt,Pt1 Te1,AB,Pt-Te,2,mp-11693_top-down-relax,164,P-3m1,Pt|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-19.55952165,-4.8898804125,-15.33622583,-3.8340564575,-4.8898804125,-3.8340564575,8e-07,8e-07,0.1450593725,0.043021197499999886,False,3.97200558,3.972005028988281,23.95034,90.0,90.0,59.9999954110528,327.2366471794252,
0.8247000000000004,2dm-3054,mp-1025567,mp-1025567,top-down,NbCl2O,Cl2 Nb1 O1,ABC2,Cl-Nb-O,3,mp-1025567_top-down-relax,25,Pmm2,Cl|Nb|O,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.8247000000000004,-3.28,-4.1047,False,False,-51.52656509,-6.44082063625,-45.65466593,-5.70683324125,-6.44082063625,-5.70683324125,0.0,0.0,0.05949042124999959,0,False,3.92592904,6.73563871,23.913364,90.0,90.0,90.0,632.3563795872464,
0.0,2dm-3055,mp-1038761,mp-1038761,top-down,MgBi,Bi1 Mg1,AB,Bi-Mg,2,mp-1038761_top-down-relax,25,Pmm2,Bi|Mg,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-16.32543694,-2.7209061566666666,-5.10968778,-0.8516146299999999,-2.7209061566666666,-0.8516146299999999,-4.9e-06,-4.9e-06,0.11425270750000016,0.19265473249999987,False,3.42306783,5.45123872,27.11141,90.0,90.0,90.0,505.8978233262467,
0.0,2dm-3056,mp-10631,mp-10631,top-down,Sb,Sb1,A,Sb,1,mp-10631_top-down-relax,123,P4/mmm,Sb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-3.57701783,-3.57701783,-2.89758805,-2.89758805,-3.57701783,-2.89758805,-2.1e-06,-2.1e-06,0.41249378000000014,0.5507434450000002,False,2.95716675,2.95716675,20.0,90.0,90.0,90.0,174.89670374611123,
0.0,2dm-3057,mp-1025305,mp-1025305,top-down,Nb2CuS4,Cu1 Nb2 S4,AB2C4,Cu-Nb-S,3,mp-1025305_top-down-relax,164,P-3m1,Cu|Nb|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-44.09295589,-6.2989936985714285,-37.05415807,-5.293451152857143,-6.2989936985714285,-5.293451152857143,-5.9e-06,-5.9e-06,0.044286108571428784,0.4282833886911499,False,3.61128736,3.6112877547987843,29.590741,90.0,90.0,119.99999638360626,334.203221070617,
0.0,2dm-3058,mp-1008498,mp-1008498,top-down,Ca,Ca1,A,Ca,1,mp-1008498_top-down-relax,65,Cmmm,Ca,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,0.0,,,False,True,-1.36427148,-0.68213574,2.08154816,1.04077408,-0.68213574,1.04077408,0.0548584,0.0548584,1.1959910025,1.3396833199999998,False,6.637127731157511,6.637127218989256,20.0,90.0,90.0,116.5747166459274,787.9500144468476,
0.0,2dm-3059,mp-11493,mp-11493,top-down,LuPb2,Lu1 Pb2,AB2,Lu-Pb,2,mp-11493_top-down-relax,123,P4/mmm,Lu|Pb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-11.91324667,-3.971082223333333,-5.68926738,-1.8964224600000001,-3.971082223333333,-1.8964224600000001,-6.5e-06,-6.5e-06,0.23508439999999986,0.26026958666666733,False,3.70793617,3.70793617,23.77951,90.0,90.0,90.0,326.9395045306737,
0.0,2dm-3060,mp-1025418,mp-1025418,top-down,LaTe3,La1 Te3,AB3,La-Te,2,mp-1025418_top-down-relax,99,P4mm,La|Te,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-17.46494634,-4.366236585,-14.92446559,-3.7311163975,-4.366236585,-3.7311163975,2.85e-05,2.85e-05,0.08422842500000005,0.2994008149999994,False,4.26809327,4.2647534,24.44792,90.0,90.0,90.0,445.0099702923359,
0.0,2dm-3061,mp-1097873,mp-1097873,top-down,NdB4,B4 Nd1,AB4,B-Nd,2,mp-1097873_top-down-relax,123,P4/mmm,B|Nd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-28.57040579,-5.714081158,-26.81588842,-5.363177684,-5.714081158,-5.363177684,1.81e-05,1.81e-05,0.4805059639999998,1.146958797,False,4.628189717696557,4.628190170386242,20.017554,90.0,90.0,89.99541466993048,428.7788509648704,
3.2969,2dm-3062,mp-1095294,mp-1095294,top-down,SiS2,S2 Si1,AB2,S-Si,2,mp-1095294_top-down-relax,14,P2_1/c,S|Si,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.2969,-0.9069,-4.2038,False,False,-62.56061483,-5.213384569166666,-61.09810664,-5.0915088866666665,-5.213384569166666,-5.0915088866666665,0.0,0.0,0.0726548350000007,0.025675659166667586,False,5.91777858,7.76160652,23.134411,90.0,90.0,90.0,1062.5974772945005,
4.2246,2dm-3063,mp-1078861,mp-1078861,top-down,Mg(BrO3)2,Br2 Mg1 O6,AB2C6,Br-Mg-O,3,mp-1078861_top-down-relax,12,C2/m,Br|Mg|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,4.2246,-0.711,-4.9356,False,False,-38.81536102,-4.312817891111111,-32.83530998,-3.6483677755555552,-4.312817891111111,-3.6483677755555552,0.0,0.0,0.06538864111111176,0,False,4.937968733237078,4.937968676998567,23.412288,90.0,90.0,67.81538445362335,528.61365947309,
0.0,2dm-3064,mp-12406,mp-12406,top-down,US3,S3 U1,AB3,S-U,2,mp-12406_top-down-relax,59,Pmmn,S|U,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-56.1328525,-7.0166065625,-52.48736591,-6.56092073875,-7.0166065625,-6.56092073875,4.001659,4.001659,0.0576645362499999,0,False,3.91053164,5.40021723,25.92539,90.0,90.0,90.0,547.4851357458659,
2.2972,2dm-3065,mp-14628,mp-14628,top-down,ZnSnO3,O3 Sn1 Zn1,ABC3,O-Sn-Zn,3,mp-14628_top-down-relax,162,P-31m,O|Sn|Zn,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.2972,-2.5004,-4.7976,False,False,-54.3716307,-5.4371630699999995,-42.02366265,-4.202366265,-5.4371630699999995,-4.202366265,-0.0,-0.0,0.1891093210000001,0.15304514700000116,False,5.455929850000002,5.4559296984710715,23.846364,90.0,90.0,59.9999991569784,614.7383969487703,
0.0,2dm-3066,mp-1095184,mp-1095184,top-down,NpSe3,Np1 Se3,AB3,Np-Se,2,mp-1095184_top-down-relax,11,P2_1/m,Np|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-53.66322288,-6.70790286,-48.14268027,-6.01783503375,-6.70790286,-6.01783503375,6.0593483,6.0593483,0.061049872499999935,0,False,4.05155052,5.69446577,26.309874,90.0,90.0,90.0,607.0060414253089,
0.0,2dm-3067,mp-12351,mp-12351,top-down,PrTe3,Pr1 Te3,AB3,Pr-Te,2,mp-12351_top-down-relax,129,P4/nmm,Pr|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-36.41593692,-4.551992115,-31.39760568,-3.92470071,-4.551992115,-3.92470071,1.66e-05,1.66e-05,0.05652472374999995,0,False,4.40977799,4.41176623,29.512985,90.0,90.0,90.0,574.1724557347294,
0.0,2dm-3068,mp-1018637,mp-1018637,top-down,Tb(CuS)2,Cu2 S2 Tb1,AB2C2,Cu-S-Tb,3,mp-1018637_top-down-relax,164,P-3m1,Cu|S|Tb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-24.99862648,-4.999725295999999,-16.31094149,-3.2621882980000003,-4.999725295999999,-3.2621882980000003,-7e-07,-7e-07,0.11163124399999935,0.32372732900000134,False,3.8798356258974063,3.8798354020998618,24.186444,90.0,90.0,60.0489102311667,315.4591384131096,
0.0,2dm-3069,mp-1069375,mp-1069375,top-down,NdAl3Cu,Al3 Cu1 Nd1,ABC3,Al-Cu-Nd,3,mp-1069375_top-down-relax,99,P4mm,Al|Cu|Nd,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-19.03905262,-3.8078105239999998,-12.63715091,-2.5274301820000002,-3.8078105239999998,-2.5274301820000002,-5.4e-06,-5.4e-06,0.7040874319999997,0.6079206329210551,False,4.08808182,4.08808182,23.640089,90.0,90.0,90.0,395.0829299449772,
0.0,2dm-3070,mp-1094228,mp-1094228,top-down,Mg2Sn,Mg2 Sn1,AB2,Mg-Sn,2,mp-1094228_top-down-relax,164,P-3m1,Mg|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-14.04953748,-2.34158958,-1.85974266,-0.30995711,-2.34158958,-0.30995711,-1.83e-05,-1.83e-05,0.07953121666666668,0.24936366333333337,False,3.25674027,3.2567403390789127,33.038258,90.0,90.0,119.99999919677067,303.4687902024285,
3.2009,2dm-3071,mp-1079418,mp-1079418,top-down,LiH2N,H2 Li1 N1,ABC2,H-Li-N,3,mp-1079418_top-down-relax,113,P-42_1m,H|Li|N,113,P-42_1m,-42m,tetragonal,spglib,P -4 2ab,3.2009,-0.7198,-3.9207,True,False,-37.85235141,-4.73154392625,-36.63833967,-4.57979245875,-4.73154392625,-4.57979245875,0.0,0.0,0.030610197499999714,0.026114360000000225,False,3.62139128,3.62139128,23.369072,90.0,90.0,90.0,306.47310591022205,
0.0,2dm-3072,mp-1094817,mp-1094817,top-down,CaMg2,Ca1 Mg2,AB2,Ca-Mg,2,mp-1094817_top-down-relax,59,Pmmn,Ca|Mg,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-8.57614142,-1.4293569033333335,2.27551537,0.37925256166666665,-1.4293569033333335,0.37925256166666665,-6.9e-06,-6.9e-06,0.36475852416666665,0.42239629166666637,False,3.41517055,5.51087708,27.283738,90.0,90.0,90.0,513.4959131011767,
1.3248000000000002,2dm-3073,mp-1063670,mp-1063670,top-down,PbSe,Pb1 Se1,AB,Pb-Se,2,mp-1063670_top-down-relax,129,P4/nmm,Pb|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.3248000000000002,-0.7445,-2.0693,True,False,-16.35538547,-4.0888463675,-11.55463259,-2.8886581475,-4.0888463675,-2.8886581475,0.0,0.0,0.1407353324999998,0.07661166249999951,False,4.38700546,4.38684937,22.947413,90.0,90.0,90.0,441.62599541915256,
4.0205,2dm-3074,mp-10326,mp-10326,top-down,Zn(ReO4)2,O8 Re2 Zn1,AB2C8,O-Re-Zn,3,mp-10326_top-down-relax,147,P-3,O|Re|Zn,147,P-3,-3,trigonal,spglib,-P 3,4.0205,-3.0931,-7.1136,False,False,-83.16363166,-7.56033015090909,-71.87612491,-6.534193173636364,-7.56033015090909,-6.534193173636364,0.0,0.0,0.0690590727272733,0,False,5.79041462,5.7904150399025385,27.049892,90.0,90.0,119.99999758585513,785.444555857209,
0.0,2dm-3075,mp-1094001,mp-1094001,top-down,Zn2Ga2S5,Ga2 S5 Zn2,A2B2C5,Ga-S-Zn,3,mp-1094001_top-down-relax,156,P3m1,Ga|S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-34.50014206,-3.833349117777778,-24.8842595,-2.764917722222222,-3.833349117777778,-2.764917722222222,2.4e-05,2.4e-05,0.06100625444444496,0.16543106444444433,False,3.75169847,3.7516980411044236,32.258493,90.0,90.0,59.99999630648463,393.2153771428159,
0.0,2dm-3076,mp-12743,mp-12743,top-down,CrTe4Au,Au1 Cr1 Te4,ABC4,Au-Cr-Te,3,mp-12743_top-down-relax,10,P2/m,Au|Cr|Te,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-25.70342112,-4.28390352,-19.63258081,-3.2720968016666667,-4.28390352,-3.2720968016666667,2.5762009,2.5762009,,0.10020656416666629,False,3.8676521,6.54941815,23.273818,90.0,90.0,90.0,589.5460782149777,
0.0,2dm-3077,mp-1100157,mp-1100157,top-down,Mg6BC,B1 C1 Mg6,ABC6,B-C-Mg,3,mp-1100157_top-down-relax,25,Pmm2,B|C|Mg,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-18.91555669,-2.36444458625,-8.02491525,-1.00311440625,-2.36444458625,-1.00311440625,-2e-06,-2e-06,0.4937841825,0.8724510233593752,False,4.0233985,8.27112597,22.444003,90.0,90.0,90.0,746.8923358008343,
0.0,2dm-3078,mp-1077196,mp-1077196,top-down,CoO2,Co1 O2,AB2,Co-O,2,mp-1077196_top-down-relax,12,C2/m,Co|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-16.33980532,-5.446601773333334,-13.28251428,-4.42750476,-5.446601773333334,-4.42750476,3.0006645,3.0006645,0.002663006666666412,0.2586510424999986,True,2.8511989646554268,2.8511990897970447,21.95801,90.0,90.0,114.93568866135602,161.86417465193585,
4.846,2dm-3079,mp-1019086,mp-1019086,top-down,CN2,C1 N2,AB2,C-N,2,mp-1019086_top-down-relax,113,P-42_1m,C|N,113,P-42_1m,-42m,tetragonal,spglib,P -4 2ab,4.846,0.0161,-4.8299,False,False,-48.0707807,-8.011796783333333,-47.09536436,-7.849227393333333,-8.011796783333333,-7.849227393333333,0.0,0.0,0.0515439200000003,0.36459200258000024,False,3.31096334,3.31096334,21.526957,90.0,90.0,90.0,235.988797660599,
0.0,2dm-3080,mp-1025482,mp-1025482,top-down,DyTe3,Dy1 Te3,AB3,Dy-Te,2,mp-1025482_top-down-relax,51,Pmma,Dy|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-32.62914566,-4.0786432075,-26.60863366,-3.3260792075,-4.0786432075,-3.3260792075,3.41e-05,3.41e-05,0.04659669250000009,0.35104603749999974,False,4.05448118,4.58017822,30.585538,90.0,90.0,90.0,567.980976754148,
0.9367000000000001,2dm-3081,mp-1093998,mp-1093998,top-down,Zn2Ga2S5,Ga2 S5 Zn2,A2B2C5,Ga-S-Zn,3,mp-1093998_top-down-relax,187,P-6m2,Ga|S|Zn,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.9367000000000001,-0.2179,-1.1546,False,False,-34.7564838,-3.861831533333333,-25.2007576,-2.800084177777778,-3.861831533333333,-2.800084177777778,-0.0,-0.0,0.02607572944444403,0.13694864888888958,False,3.69413264,3.6941326736110747,31.940758,90.0,90.0,119.99999969902397,377.48597905571984,
0.0,2dm-3082,mp-1008860,mp-1008860,top-down,NbS2,Nb1 S2,AB2,Nb-S,2,mp-1008860_top-down-relax,123,P4/mmm,Nb|S,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-20.57729335,-6.8590977833333335,-18.58622585,-6.1954086166666675,-6.8590977833333335,-6.1954086166666675,-1.1e-06,-1.1e-06,0.09120579999999912,0.276764888333334,False,3.06962974,3.06962974,22.960738,90.0,90.0,90.0,216.35046386483367,
1.2258,2dm-3083,mp-1080587,mp-1080587,top-down,CdNCl3,Cd1 Cl3 N1,ABC3,Cd-Cl-N,3,mp-1080587_top-down-relax,11,P2_1/m,Cd|Cl|N,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.2258,-2.453,-3.6788,True,False,-27.48973326,-2.748973326,-20.24330311,-2.024330311,-2.748973326,-2.024330311,0.0,0.0,0.04211931800000013,0.6788210597937776,False,5.50890898,7.16571164,24.30665,90.0,90.0,90.0,959.5111632347739,
0.0,2dm-3084,mp-1094261,mp-1094261,top-down,ZrSn,Sn1 Zr1,AB,Sn-Zr,2,mp-1094261_top-down-relax,59,Pmmn,Sn|Zr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-50.8633354,-6.357916925,-34.71032164,-4.338790205,-6.357916925,-4.338790205,-0.0,-0.0,0.08135285750000065,0.4684138958333328,False,3.09816338,5.19631268,30.768805,90.0,90.0,90.0,495.34778110578895,
2.893,2dm-3085,mp-13178,mp-13178,top-down,AlN,Al1 N1,AB,Al-N,2,mp-13178_top-down-relax,187,P-6m2,Al|N,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,2.893,-1.0179,-3.9109,False,False,-13.86847216,-6.93423608,-13.35766547,-6.678832735,-6.93423608,-6.678832735,-0.0,-0.0,0.49944264999999977,0.5106825050000001,False,3.1312699300000006,3.131270329614054,20.0,90.0,90.0,120.00000463165485,169.8250211604719,
0.0,2dm-3086,mp-1067482,mp-1067482,top-down,NiHO2,H1 Ni1 O2,ABC2,H-Ni-O,3,mp-1067482_top-down-relax,8,Cm,H|Ni|O,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-18.47210548,-4.61802637,-14.31299004,-3.57824751,-4.61802637,-3.57824751,1.0002835,1.0002835,,0.21399364401041687,True,2.89769251,3.004856741060723,23.051091,90.0,90.0,118.82710426772505,175.83716320289773,
0.0,2dm-3087,mp-1078651,mp-1078651,top-down,ErNiGe2,Er1 Ge2 Ni1,ABC2,Er-Ge-Ni,3,mp-1078651_top-down-relax,129,P4/nmm,Er|Ge|Ni,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-41.79318815,-5.22414851875,-21.85908841,-2.73238605125,-5.22414851875,-2.73238605125,0.0,0.0,0.3695700850000003,0.2530476318749999,False,4.02581462,4.02307616,26.983693,90.0,90.0,90.0,437.03217744022413,
2.1348000000000003,2dm-3088,mp-1078644,mp-1078644,top-down,SnO,O1 Sn1,AB,O-Sn,2,mp-1078644_top-down-relax,12,C2/m,O|Sn,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.1348000000000003,-0.215,-2.3498,False,False,-22.50303933,-5.6257598325,-17.20024935,-4.3000623375,-5.6257598325,-4.3000623375,-0.0,-0.0,0.06894853499999964,0.13974242499999967,False,3.5019020158598804,3.5019027727955048,22.789061,90.0,90.0,98.65070054899783,276.29021868196133,
0.0,2dm-3089,mp-13862,mp-13862,top-down,B13P2,B13 P2,A2B13,B-P,2,mp-13862_top-down-relax,164,P-3m1,B|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-87.22634159,-5.815089439333334,-85.76189664,-5.717459776,-5.815089439333334,-5.717459776,-0.0012194,-0.0012194,0.03162547133333238,0.9659248035555557,False,4.80998889,4.809988529344343,25.085586,90.0,90.0,60.00000432818971,502.6237605858843,
3.0685,2dm-3090,mp-1095420,mp-1095420,top-down,ZnMoO4,Mo1 O4 Zn1,ABC4,Mo-O-Zn,3,mp-1095420_top-down-relax,13,P2/c,Mo|O|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.0685,-2.2742,-5.3427,False,False,-74.43246616,-6.202705513333334,-61.93124882,-5.160937401666667,-6.202705513333334,-5.160937401666667,0.0,0.0,0.09893566916666696,0.04168012333333326,True,4.834960602319694,4.823385267903352,24.373452,90.0,90.0,95.54865378669363,565.746979498015,
0.0,2dm-3091,mp-1098247,mp-1098247,top-down,RbHfMg6O7,Hf1 Mg6 O7 Rb1,ABC6D7,Hf-Mg-O-Rb,4,mp-1098247_top-down-relax,99,P4mm,Hf|Mg|O|Rb,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-87.08242693,-5.805495128666666,-71.76592548,-4.784395032000001,-5.805495128666666,-4.784395032000001,-0.0001875,-0.0001875,,0.39606775825000007,False,4.21815518,4.21815518,29.059066,90.0,90.0,90.0,517.0431120354814,
0.9398000000000002,2dm-3092,mp-1079101,mp-1079101,top-down,PbS,Pb1 S1,AB,Pb-S,2,mp-1079101_top-down-relax,25,Pmm2,Pb|S,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.9398000000000002,-1.6823,-2.6221,False,False,-33.40047201,-4.17505900125,-24.49214042,-3.0615175525,-4.17505900125,-3.0615175525,0.0,0.0,0.20756722375000036,0.28251082375000003,False,3.86569705,11.29805081,25.046867,90.0,90.0,90.0,1093.9179509795206,
0.39369999999999994,2dm-3093,mp-1097003,mp-1097003,top-down,FeO2,Fe1 O2,AB2,Fe-O,2,mp-1097003_top-down-relax,59,Pmmn,Fe|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.39369999999999994,-5.4116,-5.8053,False,False,-36.37518677,-6.062531128333333,-28.48126857,-4.7468780950000005,-6.062531128333333,-4.7468780950000005,8.002574,8.002574,0.05168420166666632,0.2403753806250002,True,2.85817798,4.08590732,24.402121,90.0,90.0,90.0,284.97407762936405,
3.1343000000000005,2dm-3094,mp-1078998,mp-1078998,top-down,LaClO2,Cl1 La1 O2,ABC2,Cl-La-O,3,mp-1078998_top-down-relax,10,P2/m,Cl|La|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,3.1343000000000005,-1.515,-4.6493,False,False,-49.52279762,-6.1903497025,-44.65716813,-5.58214601625,-6.1903497025,-5.58214601625,-0.0,-0.0,0.06630422000000014,0.28870557583333323,False,3.56686295,6.76971937,25.93473,90.0,90.0,90.0,626.2371386948053,
0.08620000000000028,2dm-3095,mp-1067619,mp-1067619,top-down,Ge,Ge1,A,Ge,1,mp-1067619_top-down-relax,164,P-3m1,Ge,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.08620000000000028,-3.3577,-3.4439,False,False,-8.27680384,-4.13840192,-3.33436466,-1.66718233,-4.13840192,-1.66718233,0.0,0.0,0.2962513950000001,0.4843442850000006,False,4.03875047,4.039502247142985,20.688228,90.0,90.0,119.99384375952913,292.3181213879037,
0.1706000000000003,2dm-3096,mp-1077462,mp-1077462,top-down,HgNCl,Cl1 Hg1 N1,ABC,Cl-Hg-N,3,mp-1077462_top-down-relax,51,Pmma,Cl|Hg|N,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.1706000000000003,-4.9322,-5.1028,True,False,-14.35746872,-2.3929114533333333,-9.49846665,-1.5830777749999998,-2.3929114533333333,-1.5830777749999998,4.0014585,4.0014585,0.4176465633333335,1.33625795754,False,3.94553671,7.40374972,22.802171,90.0,90.0,90.0,666.0916906562618,
1.5894,2dm-3097,mp-12509,mp-12509,top-down,YZnPO,O1 P1 Y1 Zn1,ABCD,O-P-Y-Zn,4,mp-12509_top-down-relax,164,P-3m1,O|P|Y|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.5894,0.4799,-1.1095,True,False,-50.38344663,-6.29793082875,-41.78364812,-5.222956015,-6.29793082875,-5.222956015,-0.0,-0.0,0.12047121624999946,0.056673084999998125,False,3.89822173,3.8982217863975044,28.361341,90.0,90.0,60.00000039372236,373.24197379784107,
0.0,2dm-3098,mp-1001825,mp-1001825,top-down,LiBe,Be1 Li1,AB,Be-Li,2,mp-1001825_top-down-relax,11,P2_1/m,Be|Li,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-8.51056713,-2.1276417825,-5.7015128,-1.4253782,-2.1276417825,-1.4253782,-7.1e-06,-7.1e-06,0.5393075700000001,0.69764976,False,2.36294075,2.15823736,26.090365,90.0,90.0,90.0,133.05530441183464,
1.4594999999999998,2dm-3099,mp-10009,mp-10009,top-down,GaTe,Ga1 Te1,AB,Ga-Te,2,mp-10009_top-down-relax,187,P-6m2,Ga|Te,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.4594999999999998,-1.1372,-2.5967,False,False,-13.78511912,-3.44627978,-7.91853855,-1.9796346375,-3.44627978,-1.9796346375,0.0,0.0,0.058538119999999916,0.008288067500000107,False,4.12025067,4.12025012674825,25.019273,90.0,90.0,120.00000444182281,367.8345492035486,
0.0,2dm-3100,mp-1078140,mp-1078140,top-down,Mn(InSe2)2,In2 Mn1 Se4,AB2C4,In-Mn-Se,3,mp-1078140_top-down-relax,156,P3m1,In|Mn|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-31.67740777,-4.525343967142857,-23.39887565,-3.3426965214285715,-4.525343967142857,-3.3426965214285715,4.7386064,4.7386064,0.051737095714285974,0.03901161238095252,False,4.15135457,4.15135515835743,29.80906,90.0,90.0,60.000004767962096,444.8961546005236,
0.0,2dm-3101,mp-1077788,mp-1077788,top-down,BPt2,B1 Pt2,AB2,B-Pt,2,mp-1077788_top-down-relax,187,P-6m2,B|Pt,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-18.34635106,-6.115450353333333,-14.86787902,-4.955959673333333,-6.115450353333333,-4.955959673333333,2e-07,2e-07,0.4149055449999999,0.1704522503703707,False,2.8254095407903717,2.8254101345053617,22.780419,90.0,90.0,119.98034433962921,157.5220043508027,
0.0,2dm-3102,mp-1079006,mp-1079006,top-down,Pt(NO3)2,N2 O6 Pt1,AB2C6,N-O-Pt,3,mp-1079006_top-down-relax,147,P-3,N|O|Pt,147,P-3,-3,trigonal,spglib,-P 3,0.0,,,False,True,-52.91587413,-5.87954157,-46.98616723,-5.220685247777777,-5.87954157,-5.220685247777777,3.8e-05,3.8e-05,0.03466949999999969,0.2459718007407412,False,4.6912568700000055,4.691257673059002,22.565685,90.0,90.0,59.999999253333456,430.0883225120928,
0.0,2dm-3103,mp-1055985,mp-1055985,top-down,B,B1,A,B,1,mp-1055985_top-down-relax,191,P6/mmm,B,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-5.96963632,-5.96963632,-5.84249341,-5.84249341,-5.96963632,-5.84249341,9e-07,9e-07,0.07735928999999953,0.7088902733333331,False,1.70698769,1.7069868072813519,20.0,90.0,90.0,119.99999792099241,50.46859217982458,
0.0,2dm-3104,mp-1084850,mp-1084850,top-down,Ni(ClO3)2,Cl2 Ni1 O6,AB2C6,Cl-Ni-O,3,mp-1084850_top-down-relax,12,C2/m,Cl|Ni|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-35.21893485,-3.913214983333333,-27.575863,-3.063984777777778,-3.913214983333333,-3.063984777777778,3.2613469,3.2613469,0.059282671111111185,0.22757162305555578,True,4.97785571,5.970825247006594,23.098413,90.0,90.0,114.63575628819413,624.0383685848262,
0.0,2dm-3105,mp-1094547,mp-1094547,top-down,MgSb2,Mg1 Sb2,AB2,Mg-Sb,2,mp-1094547_top-down-relax,10,P2/m,Mg|Sb,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-19.4728326,-3.2454721,-13.21273145,-2.2021219083333334,-3.2454721,-2.2021219083333334,-3e-07,-3e-07,0.20392171166666628,0.24282605222222253,False,3.17756727,8.02593018,24.119601,90.0,90.0,90.0,615.1205695264223,
0.0,2dm-3106,mp-11687,mp-11687,top-down,VTe2,Te2 V1,AB2,Te-V,2,mp-11687_top-down-relax,12,C2/m,Te|V,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-48.7584035,-5.417600388888889,-38.81732806,-4.3130364511111114,-5.417600388888889,-4.3130364511111114,2.5751892,2.5751892,0.11595121555555554,0.0123566811111111,False,3.62934684,9.753702628940127,23.819785,90.0,90.0,79.27766182546199,828.4879755991768,
1.2721,2dm-3107,mp-1025340,mp-1025340,top-down,Cu2WSe4,Cu2 Se4 W1,AB2C4,Cu-Se-W,3,mp-1025340_top-down-relax,111,P-42m,Cu|Se|W,111,P-42m,-42m,tetragonal,spglib,P -4 2,1.2721,-2.1098,-3.3819,False,False,-37.41591802,-5.345131145714285,-27.37982524,-3.9114036057142854,-5.345131145714285,-3.9114036057142854,-0.0,-0.0,0.10038073142857185,0,False,5.57153664,5.57153664,22.837891,90.0,90.0,90.0,708.9342813035996,
0.09430000000000005,2dm-3108,mp-1077299,mp-1077299,top-down,ReN2,N2 Re1,AB2,N-Re,2,mp-1077299_top-down-relax,187,P-6m2,N|Re,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.09430000000000005,-2.2871,-2.3814,False,True,-56.63769484,-9.439615806666668,-52.23147843,-8.705246405,-9.439615806666668,-8.705246405,1.2e-06,1.2e-06,0.0460790116666665,0.10423079476222163,False,2.871344871761797,2.8713449655411147,26.361247,90.0,90.0,60.04279182742012,188.30177676538355,
0.8392,2dm-3109,mp-1078431,mp-1078431,top-down,LaBiSe2O,Bi1 La1 O1 Se2,ABCD2,Bi-La-O-Se,4,mp-1078431_top-down-relax,129,P4/nmm,Bi|La|O|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.8392,0.1082,-0.731,True,False,-58.73453871,-5.873453871000001,-51.5490058,-5.1549005800000005,-5.873453871000001,-5.1549005800000005,0.0,0.0,0.06320446999999962,0.03264716699999948,False,4.13420835,4.13420835,31.676534,90.0,90.0,90.0,541.4051408624149,
3.1350000000000002,2dm-3110,mp-14333,mp-14333,top-down,TaAlO4,Al1 O4 Ta1,ABC4,Al-O-Ta,3,mp-14333_top-down-relax,10,P2/m,Al|O|Ta,10,P2/m,2/m,monoclinic,spglib,-P 2y,3.1350000000000002,-2.0437,-5.1787,False,False,-101.39050685,-8.449208904166666,-93.57294193,-7.797745160833333,-8.449208904166666,-7.797745160833333,-0.0,-0.0,,0.3739084458333366,False,3.90319011,6.22083364,26.123758,90.0,90.0,90.0,634.3134847504824,
1.347,2dm-3111,mp-1079752,mp-1079752,top-down,SnPS3,P1 S3 Sn1,ABC3,P-S-Sn,3,mp-1079752_top-down-relax,147,P-3,P|S|Sn,147,P-3,-3,trigonal,spglib,-P 3,1.347,-1.5372,-2.8842,True,False,-46.66583973,-4.666583973,-41.70671028,-4.170671028,-4.666583973,-4.170671028,-0.0,-0.0,0.07559186199999957,0.046066826999999755,False,6.71105589,6.711055619154406,23.466013,90.0,90.0,60.0000035448128,915.2751007539044,
0.0,2dm-3112,mp-1077288,mp-1077288,top-down,Na2Cl,Cl1 Na2,AB2,Cl-Na,2,mp-1077288_top-down-relax,51,Pmma,Cl|Na,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-14.7742303,-2.4623717166666665,-6.83309392,-1.1388489866666667,-2.4623717166666665,-1.1388489866666667,-0.0031073,-0.0031073,0.044752820000000026,0.23392385166666685,False,3.90517452,7.13573512,23.993148,90.0,90.0,90.0,668.6000435044947,
0.0,2dm-3113,mp-1094457,mp-1094457,top-down,SrMg2,Mg2 Sr1,AB2,Mg-Sr,2,mp-1094457_top-down-relax,187,P-6m2,Mg|Sr,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-3.52448129,-1.1748270966666667,1.60499728,0.5349990933333334,-1.1748270966666667,0.5349990933333334,6.7e-06,6.7e-06,0.30229365500000005,0.5678844408333332,False,3.80762234,3.807622232216948,25.948554,90.0,90.0,120.00000093639402,325.80032207324524,
0.0,2dm-3114,mp-1078078,mp-1078078,top-down,Co(SiSe2)2,Co1 Se4 Si2,AB2C4,Co-Se-Si,3,mp-1078078_top-down-relax,12,C2/m,Co|Se|Si,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-32.30991893,-4.615702704285715,-28.72853124,-4.104075891428571,-4.615702704285715,-4.104075891428571,-1.22e-05,-1.22e-05,0.13857562142857205,0.38525712839285653,False,3.55498309,6.886481870981657,22.89603,90.0,90.0,104.95812867610921,541.5316304937234,
0.18989999999999996,2dm-3115,mp-1016240,mp-1016240,top-down,Mg3C,C1 Mg3,AB3,C-Mg,2,mp-1016240_top-down-relax,99,P4mm,C|Mg,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.18989999999999996,-1.4818,-1.6717,False,False,-10.145198,-2.5362995,-4.79279042,-1.198197605,-2.5362995,-1.198197605,-0.0,-0.0,0.32631084249999986,0.9730072156249996,False,3.74411211,3.74615285,22.353476,90.0,90.0,90.0,313.5302176556615,
1.2909999999999997,2dm-3116,mp-1079673,mp-1079673,top-down,ThSe3,Se3 Th1,AB3,Se-Th,2,mp-1079673_top-down-relax,11,P2_1/m,Se|Th,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.2909999999999997,-1.5597,-2.8507,False,False,-46.70215916,-5.837769895,-42.11538247,-5.26442280875,-5.837769895,-5.26442280875,-0.0,-0.0,0.05931729000000008,0,False,4.23982496,5.79637173,26.581833,90.0,90.0,90.0,653.2645359654312,
0.06010000000000004,2dm-3117,mp-1078753,mp-1078753,top-down,LiTl,Li1 Tl1,AB,Li-Tl,2,mp-1078753_top-down-relax,187,P-6m2,Li|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.06010000000000004,-1.2161,-1.2762,False,False,-6.46174868,-1.61543717,-0.86213703,-0.2155342575,-1.61543717,-0.2155342575,-0.0,-0.0,0.61751726,0.7530832650000001,False,5.09756312,5.096999175250335,25.767308,90.0,90.0,120.00366009205558,579.776805671045,
0.0,2dm-3118,mp-1025338,mp-1025338,top-down,Tl2CuF4,Cu1 F4 Tl2,AB2C4,Cu-F-Tl,3,mp-1025338_top-down-relax,123,P4/mmm,Cu|F|Tl,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-28.05245195,-4.007493135714285,-17.26149043,-2.465927204285714,-4.007493135714285,-2.465927204285714,0.9999987,0.9999987,,0,False,4.0919535,4.0919535,24.00057,90.0,90.0,90.0,401.8675468354583,
0.0,2dm-3119,mp-1023125,mp-1023125,top-down,MgCuO2,Cu1 Mg1 O2,ABC2,Cu-Mg-O,3,mp-1023125_top-down-relax,115,P-4m2,Cu|Mg|O,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-21.22764296,-5.30691074,-15.11617739,-3.7790443475,-5.30691074,-3.7790443475,-2.87e-05,-2.87e-05,0.2954944250000002,0.24492748750000004,False,3.91374641,3.91374641,20.350559,90.0,90.0,90.0,311.7178755051112,
0.0,2dm-3120,mp-1009757,mp-1009757,top-down,Se,Se1,A,Se,1,mp-1009757_top-down-relax,51,Pmma,Se,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-6.63529584,-3.31764792,-5.94338371,-2.971691855,-3.31764792,-2.971691855,1.9e-06,1.9e-06,0.17270858500000008,0.17185149140624967,False,2.8342792190668504,4.645104630194481,21.025149,90.0,90.0,89.9831229926051,276.8070817412662,
0.0,2dm-3121,mp-1094527,mp-1094527,top-down,MgSb2,Mg1 Sb2,AB2,Mg-Sb,2,mp-1094527_top-down-relax,12,C2/m,Mg|Sb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-19.8069589,-3.301159816666667,-13.61957504,-2.2699291733333333,-3.301159816666667,-2.2699291733333333,-3.7e-06,-3.7e-06,0.11495199833333336,0.1871383355555558,False,3.28468022,6.4667860706467915,24.723462,90.0,90.0,104.7122907190387,507.9408388880224,
2.0538,2dm-3122,mp-1029779,mp-1029779,top-down,ZnGeN2,Ge1 N2 Zn1,ABC2,Ge-N-Zn,3,mp-1029779_top-down-relax,14,P2_1/c,Ge|N|Zn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.0538,-1.5638,-3.6176,False,False,-89.75095408,-5.60943463,-69.15206447,-4.322004029375,-5.60943463,-4.322004029375,-0.0,-0.0,,0.2218289743749997,False,5.5359888,6.46800354,23.596304,90.0,90.0,90.0,844.9080237619925,
0.0,2dm-3123,mp-1094486,mp-1094486,top-down,Mg5Ti,Mg5 Ti1,AB5,Mg-Ti,2,mp-1094486_top-down-relax,8,Cm,Mg|Ti,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-13.74940339,-2.2915672316666664,-2.22380612,-0.37063435333333333,-2.2915672316666664,-0.37063435333333333,2.3981075,2.3981075,0.26340434083333336,0.36156646055555575,False,3.06206822,5.939565116268017,25.12005,90.0,90.0,75.06229779240093,441.42816608808835,
1.5327000000000002,2dm-3124,mp-1078719,mp-1078719,top-down,V2CoO6,Co1 O6 V2,AB2C6,Co-O-V,3,mp-1078719_top-down-relax,12,C2/m,Co|O|V,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.5327000000000002,-4.7673,-6.3,False,False,-62.56682237,-6.951869152222222,-52.53876378,-5.83764042,-6.951869152222222,-5.83764042,3.0065824,3.0065824,0.043648544444445214,0.24194817333333418,True,3.66395691,7.6456979473406514,24.947419,90.0,90.0,76.13653244792825,678.5064082788722,
0.0,2dm-3125,mp-1094362,mp-1094362,top-down,Mg2Ti,Mg2 Ti1,AB2,Mg-Ti,2,mp-1094362_top-down-relax,187,P-6m2,Mg|Ti,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-9.81128272,-3.270427573333333,-3.98090727,-1.32696909,-3.270427573333333,-1.32696909,1.8366116,1.8366116,0.30176304666666676,0.43150485111111125,False,3.02361717,3.023616592943731,25.028891,90.0,90.0,119.99999548220882,198.1644659940989,
0.0,2dm-3126,mp-1086673,mp-1086673,top-down,DyTe3,Dy1 Te3,AB3,Dy-Te,2,mp-1086673_top-down-relax,129,P4/nmm,Dy|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-35.39938289,-4.42492286125,-29.36839429,-3.67104928625,-4.42492286125,-3.67104928625,1e-07,1e-07,,0,False,4.34756442,4.34764386,29.107358,90.0,90.0,90.0,550.177435543318,
0.0,2dm-3127,mp-1065860,mp-1065860,top-down,SbS,S1 Sb1,AB,S-Sb,2,mp-1065860_top-down-relax,2,P-1,S|Sb,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-16.64816771,-4.1620419275,-15.32349762,-3.830874405,-4.1620419275,-3.830874405,-1e-07,-1e-07,0.01069652000000021,0.1770697883333341,False,3.931361933879901,4.894793569812514,22.849215,90.0,90.0,90.6463651862213,439.6641524315022,
0.0,2dm-3128,mp-1094506,mp-1094506,top-down,MgTi2,Mg1 Ti2,AB2,Mg-Ti,2,mp-1094506_top-down-relax,51,Pmma,Mg|Ti,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-32.32386625,-5.387311041666667,-20.60050426,-3.4334173766666667,-5.387311041666667,-3.4334173766666667,2.2e-06,2.2e-06,0.31367594499999996,0.41221884722222146,False,2.90717882,4.6390886,26.931117,90.0,90.0,90.0,363.21082168544785,
0.0,2dm-3129,mp-1096808,mp-1096808,top-down,BaFeS,Ba1 Fe1 S1,ABC,Ba-Fe-S,3,mp-1096808_top-down-relax,129,P4/nmm,Ba|Fe|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-32.85909594,-5.47651599,-24.78036592,-4.130060986666667,-5.47651599,-4.130060986666667,-0.0004908,-0.0004908,0.07666097166666663,0.7475914833333324,False,3.80191573,3.80191573,25.649401,90.0,90.0,90.0,370.7508882588822,
7.0669,2dm-3130,mp-1019509,mp-1019509,top-down,B2S2O9,B2 O9 S2,A2B2C9,B-O-S,3,mp-1019509_top-down-relax,5,C2,B|O|S,5,C2,2,monoclinic,spglib,C 2y,7.0669,0.8615,-6.2054,False,False,-87.073089,-6.697929923076923,-81.81563378,-6.29351029076923,-6.697929923076923,-6.29351029076923,0.0,0.0,0.022614115384615552,0,False,4.20475799,4.426089251254363,27.246086,90.0,90.0,118.35915299110239,446.21253136290534,
0.0,2dm-3131,mp-1017540,mp-1017540,top-down,ZrCd,Cd1 Zr1,AB,Cd-Zr,2,mp-1017540_top-down-relax,129,P4/nmm,Cd|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-18.38116883,-4.5952922075,-10.16932155,-2.5423303875,-4.5952922075,-2.5423303875,-0.0001514,-0.0001514,0.30617703750000036,0.24966335849999943,False,3.08273752,3.08273752,27.017986,90.0,90.0,90.0,256.7592324901465,
0.0,2dm-3132,mp-1025537,mp-1025537,top-down,TmTe3,Te3 Tm1,AB3,Te-Tm,2,mp-1025537_top-down-relax,51,Pmma,Te|Tm,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-32.08539254,-4.0106740675,-25.94185148,-3.242731435,-4.0106740675,-3.242731435,-4.59e-05,-4.59e-05,0.046476431249999894,0.3304793075000001,False,4.00456131,4.59581706,30.381957,90.0,90.0,90.0,559.1565605206494,
0.4788999999999999,2dm-3133,mp-1069193,mp-1069193,top-down,Pd(NCl)2,Cl2 N2 Pd1,AB2C2,Cl-N-Pd,3,mp-1069193_top-down-relax,1,P1,Cl|N|Pd,1,P1,1,triclinic,spglib,P 1,0.4788999999999999,-3.1273,-3.6062,False,False,-20.11554569,-4.023109138000001,-16.82076037,-3.3641520739999997,-4.023109138000001,-3.3641520739999997,-0.0,-0.0,,1.2181101237146663,False,3.4127851267923552,4.400106534070322,24.441529,90.0,90.0,99.97916479672911,361.47626328637347,
0.0,2dm-3134,mp-1039345,mp-1039345,top-down,CeMg2,Ce1 Mg2,AB2,Ce-Mg,2,mp-1039345_top-down-relax,51,Pmma,Ce|Mg,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-16.47743935,-2.746239891666667,-5.4578243,-0.9096373833333334,-2.746239891666667,-0.9096373833333334,-0.0113149,-0.0113149,0.2941243866666666,0.31307361388888877,False,3.07336875,5.34415453,27.931777,90.0,90.0,90.0,458.76707818663186,
2.9612,2dm-3135,mp-1087524,mp-1087524,top-down,LiH2N,H2 Li1 N1,ABC2,H-Li-N,3,mp-1087524_top-down-relax,7,Pc,H|Li|N,7,Pc,m,monoclinic,spglib,P -2yc,2.9612,-0.9487,-3.9099,True,False,-37.51034688,-4.68879336,-36.19137611,-4.52392201375,-4.68879336,-4.52392201375,0.0,0.0,,0.06886492624999985,False,3.203795204665929,5.3543070609569225,23.352102,90.0,90.0,100.30925180076748,394.11739693527636,
0.0,2dm-3136,mp-1070573,mp-1070573,top-down,LaAl3Cu,Al3 Cu1 La1,ABC3,Al-Cu-La,3,mp-1070573_top-down-relax,99,P4mm,Al|Cu|La,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-19.15124873,-3.830249746,-13.03731563,-2.607463126,-3.830249746,-2.607463126,-0.0029979,-0.0029979,0.7261926160000001,0.6155232605555607,False,4.16571346,4.16571346,23.683203,90.0,90.0,90.0,410.9786153770646,
0.0,2dm-3137,mp-1068510,mp-1068510,top-down,In2Te3,In2 Te3,A2B3,In-Te,2,mp-1068510_top-down-relax,164,P-3m1,In|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.04096773,-3.2081935459999995,-10.19726032,-2.039452064,-3.2081935459999995,-2.039452064,1.21e-05,1.21e-05,0.0860429220000003,0.0825063380000004,False,4.27323898,4.273239165334853,26.980377,90.0,90.0,59.99999413729052,426.6708778249617,
1.0607999999999995,2dm-3138,mp-1096803,mp-1096803,top-down,MgO2,Mg1 O2,AB2,Mg-O,2,mp-1096803_top-down-relax,12,C2/m,Mg|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.0607999999999995,-5.2453,-6.3061,False,False,-14.61139008,-4.87046336,-11.91692399,-3.972307996666667,-4.87046336,-3.972307996666667,2.0072417,2.0072417,0.06973679666666621,0.6873431229166664,False,3.05106481,3.421752573897463,21.607113,90.0,90.0,116.47669641048626,201.9184416628493,
0.0,2dm-3139,mp-1009581,mp-1009581,top-down,CrSe2,Cr1 Se2,AB2,Cr-Se,2,mp-1009581_top-down-relax,164,P-3m1,Cr|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.92680284,-5.975600946666667,-14.95873721,-4.986245736666667,-5.975600946666667,-4.986245736666667,2.1438787,2.1438787,0.11303170999999956,0.011621327520833447,False,3.457284,3.4567889094978006,22.911522,90.0,90.0,120.00474690198718,237.12192526202625,
0.0,2dm-3140,mp-10128,mp-10128,top-down,ThGe2,Ge2 Th1,AB2,Ge-Th,2,mp-10128_top-down-relax,123,P4/mmm,Ge|Th,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-16.52227288,-5.507424293333333,-9.83156074,-3.2771869133333333,-5.507424293333333,-3.2771869133333333,-6e-06,-6e-06,0.6577370516666665,0.671519036666667,False,3.99815487,3.99815487,22.685899,90.0,90.0,90.0,362.6395937716752,
0.0,2dm-3141,mp-1094219,mp-1094219,top-down,MgSn,Mg1 Sn1,AB,Mg-Sn,2,mp-1094219_top-down-relax,156,P3m1,Mg|Sn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-16.57253693,-2.762089488333333,-4.07002804,-0.6783380066666668,-2.762089488333333,-0.6783380066666668,-3.9e-06,-3.9e-06,0.0813181616666665,0.1834748054166675,False,3.36278545,3.3627848362144004,32.572719,90.0,90.0,119.99999610243677,318.99428430884586,
6.0864,2dm-3142,mp-1094067,mp-1094067,top-down,ScF3,F3 Sc1,AB3,F-Sc,2,mp-1094067_top-down-relax,26,Pmc2_1,F|Sc,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,6.0864,-1.9881,-8.0745,False,False,-54.46854726,-6.8085684075,-45.2255487,-5.6531935875,-6.8085684075,-5.6531935875,-0.0,-0.0,0.16975061562500038,0.15978132249999977,False,4.73899545,5.34426348,22.434124,90.0,90.0,90.0,568.1765025125142,
0.0,2dm-3143,mp-1066497,mp-1066497,top-down,FeSe,Fe1 Se1,AB,Fe-Se,2,mp-1066497_top-down-relax,67,Cmme,Fe|Se,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,0.0,,,False,True,-22.84405369,-5.7110134225,-16.4552353,-4.113808825,-5.7110134225,-4.113808825,6.1616746,6.1616746,-0.1355912099999994,0.5392391075000003,False,3.5628007560914154,3.562800970907633,23.66238,90.0,90.0,93.67307707509528,299.74261422363617,
0.0,2dm-3144,mp-1057273,mp-1057273,top-down,Pb,Pb1,A,Pb,1,mp-1057273_top-down-relax,164,P-3m1,Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-7.13025698,-3.56512849,-2.80470389,-1.402351945,-3.56512849,-1.402351945,-1.3e-06,-1.3e-06,0.18315118000000008,0.14993174999999992,False,3.52672544,3.526726148531563,22.485215,90.0,90.0,59.999998153812285,242.19828114213817,
0.0,2dm-3145,mp-1094383,mp-1094383,top-down,MgTi,Mg1 Ti1,AB,Mg-Ti,2,mp-1094383_top-down-relax,59,Pmmn,Mg|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-35.61742187,-4.45217773375,-20.14722296,-2.51840287,-4.45217773375,-2.51840287,1.2487326,1.2487326,0.2324310787499999,0.2985534229166662,False,2.91522722,4.88047707,29.588443,90.0,90.0,90.0,420.9754786667861,
0.0,2dm-3146,mp-1094454,mp-1094454,top-down,YMg2,Mg2 Y1,AB2,Mg-Y,2,mp-1094454_top-down-relax,51,Pmma,Mg|Y,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-17.66919585,-2.9448659750000004,-6.65236784,-1.1087279733333333,-2.9448659750000004,-1.1087279733333333,-0.0366972,-0.0366972,,0.3723450033333333,False,3.33184708,6.79804061,24.880096,90.0,90.0,90.0,563.5349644960587,
0.1730999999999998,2dm-3147,mp-1100795,mp-1100795,top-down,ZrCl3,Cl3 Zr1,AB3,Cl-Zr,2,mp-1100795_top-down-relax,12,C2/m,Cl|Zr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.1730999999999998,-2.4517,-2.6248,False,False,-41.65657479,-5.20707184875,-36.46508253,-4.55813531625,-5.20707184875,-4.55813531625,2.0028059,2.0028059,0.0730516437500004,0.05156365249999961,False,6.081914367261146,6.234153896897329,23.175187,90.0,90.0,60.80707179938764,767.0903127874358,
0.0,2dm-3148,mp-1086674,mp-1086674,top-down,YbCoGe2,Co1 Ge2 Yb1,ABC2,Co-Ge-Yb,3,mp-1086674_top-down-relax,129,P4/nmm,Co|Ge|Yb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-37.26484258,-4.6581053225,-20.18760022,-2.5234500275,-4.6581053225,-2.5234500275,0.0019794,0.0019794,0.37933651374999977,0.27803566060897555,False,4.14974503,4.15124939,26.88967,90.0,90.0,90.0,463.21830245552013,
0.0,2dm-3149,mp-1079251,mp-1079251,top-down,W2N3,N3 W2,A2B3,N-W,2,mp-1079251_top-down-relax,187,P-6m2,N|W,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-51.37572538,-10.275145076,-47.51681491,-9.503362982,-10.275145076,-9.503362982,-2.28e-05,-2.28e-05,0.04661352399999963,0.1491601549999988,False,2.92347258,2.92347297703175,25.178968,90.0,90.0,119.99999550749935,186.3660008163824,
1.6533000000000002,2dm-3150,mp-2815,mp-2815,top-down,MoS2,Mo1 S2,AB2,Mo-S,2,mp-2815_top-down-relax,187,P-6m2,Mo|S,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.6533000000000002,-1.2422,-2.8955,True,False,-21.70293447,-7.23431149,-19.61584114,-6.5386137133333335,-7.23431149,-6.5386137133333335,0.0,0.0,0.07633556833333355,0.0020748383333328846,False,3.19622328,3.1962226680255728,23.12983,90.0,90.0,120.00000633371134,204.63371205996447,
0.0,2dm-3151,mp-1025204,mp-1025204,top-down,Al2FeS4,Al2 Fe1 S4,AB2C4,Al-Fe-S,3,mp-1025204_top-down-relax,156,P3m1,Al|Fe|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-37.5867068,-5.369529542857143,-34.03412172,-4.862017388571429,-5.369529542857143,-4.862017388571429,3.1925999,3.1925999,0.056351180000000056,0.172508791666667,False,3.57749081,3.577491435723292,29.02009,90.0,90.0,59.999996631668616,321.65218171631864,
3.9934,2dm-3152,mp-1020588,mp-1020588,top-down,ZrSiO4,O4 Si1 Zr1,ABC4,O-Si-Zr,3,mp-1020588_top-down-relax,13,P2/c,O|Si|Zr,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.9934,-0.839,-4.8324,False,False,-102.2470271,-8.520585591666666,-95.20185862,-7.933488218333333,-8.520585591666666,-7.933488218333333,-0.0,-0.0,0.10730671666666591,0.20721764916666707,False,4.4662428475788305,4.874515125636427,24.370492,90.0,90.0,86.08716119282309,529.3275964719619,
0.0,2dm-3153,mp-1064307,mp-1064307,top-down,Te,Te1,A,Te,1,mp-1064307_top-down-relax,51,Pmma,Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-6.03155038,-3.01577519,-4.95233785,-2.476168925,-3.01577519,-2.476168925,2.2e-06,2.2e-06,0.2292275075000001,0.12663994,False,3.1640012506531328,5.398946807906801,21.823423,90.0,90.0,89.16598195686637,372.75420668565204,
0.0,2dm-3154,mp-1096814,mp-1096814,top-down,Al2ZnS4,Al2 S4 Zn1,AB2C4,Al-S-Zn,3,mp-1096814_top-down-relax,156,P3m1,Al|S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-31.37464842,-4.482092631428571,-28.28767687,-4.041096695714286,-4.482092631428571,-4.041096695714286,-1.9e-06,-1.9e-06,0.07728452285714305,0.14528256500000047,False,3.69261659,3.6926161515637204,28.997147,90.0,90.0,120.00000383808059,342.41617104782006,
2.9846,2dm-3155,mp-1091371,mp-1091371,top-down,Bi2O3,Bi2 O3,A2B3,Bi-O,2,mp-1091371_top-down-relax,156,P3m1,Bi|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.9846,-1.5509,-4.5355,False,False,-54.75870147,-5.475870147,-43.48039873,-4.348039872999999,-5.475870147,-4.348039872999999,-0.0,-0.0,0.35362536000000055,0.27700644049999923,False,7.99661506,7.996615435642658,23.147136,90.0,90.0,60.0000015539273,1281.8591366872718,
0.0,2dm-3156,mp-1014324,mp-1014324,top-down,C3N,C3 N1,AB3,C-N,2,mp-1014324_top-down-relax,51,Pmma,C|N,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-67.18187325,-8.39773415625,-66.45922198,-8.3074027475,-8.39773415625,-8.3074027475,0.0,0.0,0.0734434318750008,0.5085503775300015,False,3.35890224,6.79762601,20.014903,90.0,90.0,90.0,456.9914982934609,
0.0,2dm-3157,mp-1029309,mp-1029309,top-down,Na2HfN2,Hf1 N2 Na2,AB2C2,Hf-N-Na,3,mp-1029309_top-down-relax,164,P-3m1,Hf|N|Na,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-32.8434682,-6.568693639999999,-27.77783715,-5.55556743,-6.568693639999999,-5.55556743,0.0001785,0.0001785,0.04393563799999978,0.07671878850000091,False,3.31891755,3.3189175203362384,25.237329,90.0,90.0,120.0000001959892,240.75035905158552,
0.20409999999999995,2dm-3158,mp-1096982,mp-1096982,top-down,H2C2S,C2 H2 S1,AB2C2,C-H-S,3,mp-1096982_top-down-relax,164,P-3m1,C|H|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.20409999999999995,-0.9939,-1.198,False,False,-24.78788972,-4.957577944,-24.86831966,-4.973663932,-4.957577944,-4.973663932,-0.0,-0.0,0.028512206000000262,1.028505763428571,False,2.84266351,2.8426634346923443,24.098936,90.0,90.0,120.00000075997738,168.64730075323612,
0.04490000000000016,2dm-3159,mp-1096866,mp-1096866,top-down,CdO2,Cd1 O2,AB2,Cd-O,2,mp-1096866_top-down-relax,164,P-3m1,Cd|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.04490000000000016,-5.8533,-5.8982,False,False,-10.78445616,-3.5948187199999997,-7.35617467,-2.4520582233333332,-3.5948187199999997,-2.4520582233333332,1.9995045,1.9995045,0.14544810333333347,0.453852192916667,False,3.44036002,3.4403599979299146,22.026078,90.0,90.0,120.00000021220818,225.774861794477,
0.0,2dm-3160,mp-12750,mp-12750,top-down,SmGe2,Ge2 Sm1,AB2,Ge-Sm,2,mp-12750_top-down-relax,123,P4/mmm,Ge|Sm,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.77243798,-4.59081266,-7.20751415,-2.4025047166666664,-4.59081266,-2.4025047166666664,0.2288104,0.2288104,0.7195177066666671,0.725240498333334,False,3.98347661,3.98347661,22.591997,90.0,90.0,90.0,358.4917491031492,
0.0,2dm-3161,mp-1007758,mp-1007758,top-down,HfCd,Cd1 Hf1,AB,Cd-Hf,2,mp-1007758_top-down-relax,129,P4/nmm,Cd|Hf,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-21.04770697,-5.2619267425,-13.05631809,-3.2640795225,-5.2619267425,-3.2640795225,-0.000189,-0.000189,0.29635602000000016,0.22180046375000018,False,3.09778579,3.09778579,26.60755,90.0,90.0,90.0,255.33341478915506,
1.5326000000000002,2dm-3162,mp-14242,mp-14242,top-down,Tl2GeSe3,Ge1 Se3 Tl2,AB2C3,Ge-Se-Tl,3,mp-14242_top-down-relax,2,P-1,Ge|Se|Tl,2,P-1,-1,triclinic,spglib,-P 1,1.5326000000000002,-1.5744,-3.107,False,False,-43.82056808,-3.651714006666667,-28.66594878,-2.388829065,-3.651714006666667,-2.388829065,-0.0,-0.0,0.1312486116666669,0,False,6.84212923316792,8.767821596016951,24.38927,90.0,90.0,87.01650031516135,1461.1429994850882,
0.0,2dm-3163,mp-1095661,mp-1095661,top-down,YbCuPbSe3,Cu1 Pb1 Se3 Yb1,ABCD3,Cu-Pb-Se-Yb,4,mp-1095661_top-down-relax,51,Pmma,Cu|Pb|Se|Yb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-48.64321275,-4.0536010625,-32.5458645,-2.712155375,-4.0536010625,-2.712155375,-8e-07,-8e-07,0.17677482916666643,0.17683221805555416,False,3.83803819,10.63845898,26.728554,90.0,90.0,90.0,1091.3485593427988,
1.5653,2dm-3164,mp-1077823,mp-1077823,top-down,TeO2,O2 Te1,AB2,O-Te,2,mp-1077823_top-down-relax,129,P4/nmm,O|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.5653,-0.643,-2.2083,True,False,-28.85089658,-4.808482763333333,-26.18418801,-4.364031335,-4.808482763333333,-4.364031335,0.0,0.0,0.057260691666666474,0.5704738787499997,False,3.35975325,3.36133482,24.161191,90.0,90.0,90.0,272.85850522113196,
0.0,2dm-3165,mp-12681,mp-12681,top-down,LiMnTe2,Li1 Mn1 Te2,ABC2,Li-Mn-Te,3,mp-12681_top-down-relax,156,P3m1,Li|Mn|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-18.39781117,-4.5994527925,-14.11070147,-3.5276753675,-4.5994527925,-3.5276753675,4.0015664,4.0015664,0.12472291000000002,0.19956263062499957,False,4.49701018,4.497010035410797,25.140956,90.0,90.0,120.00000106358944,440.31161556003883,
0.0,2dm-3166,mp-1094513,mp-1094513,top-down,MgSb3,Mg1 Sb3,AB3,Mg-Sb,2,mp-1094513_top-down-relax,25,Pmm2,Mg|Sb,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-13.57498151,-3.3937453775,-9.8204398,-2.45510995,-3.3937453775,-2.45510995,3.4e-06,3.4e-06,0.2035752774999997,0.2544185554166667,False,3.24475342,5.87634999,24.796553,90.0,90.0,90.0,472.80348182751413,
1.7551,2dm-3167,mp-1095275,mp-1095275,top-down,GeP,Ge1 P1,AB,Ge-P,2,mp-1095275_top-down-relax,12,C2/m,Ge|P,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.7551,-1.6147,-3.3698,False,False,-60.18204747,-5.0151706225,-45.54840647,-3.795700539166667,-5.0151706225,-3.795700539166667,-0.0,-0.0,0.07922259916666619,0,False,3.6564295,10.882160359527173,24.939546,90.0,90.0,99.67161821742057,978.2365196113642,
0.0,2dm-3168,mp-1071768,mp-1071768,top-down,TbGe2,Ge2 Tb1,AB2,Ge-Tb,2,mp-1071768_top-down-relax,123,P4/mmm,Ge|Tb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.71701995,-4.572339983333333,-6.93302125,-2.3110070833333336,-4.572339983333333,-2.3110070833333336,0.1957231,0.1957231,0.6580853366666668,0.6948693472222223,False,3.85589495,3.85589495,22.621078,90.0,90.0,90.0,336.32851070023406,
0.0,2dm-3169,mp-1014873,mp-1014873,top-down,NaLi2As,As1 Li2 Na1,ABC2,As-Li-Na,3,mp-1014873_top-down-relax,47,Pmmm,As|Li|Na,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-9.59163923,-2.3979098075,-6.22000062,-1.555000155,-2.3979098075,-1.555000155,0.0372116,0.0372116,0.1826526224999998,0.6647774354166667,False,3.3025312,4.91320181,24.871778,90.0,90.0,90.0,403.569526272547,
0.9429000000000001,2dm-3170,mp-10412,mp-10412,top-down,Mn(SbS2)2,Mn1 S4 Sb2,AB2C4,Mn-S-Sb,3,mp-10412_top-down-relax,12,C2/m,Mn|S|Sb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.9429000000000001,-0.7987,-1.7416,False,False,-36.20980284,-5.172828977142857,-32.22571853,-4.603674075714286,-5.172828977142857,-4.603674075714286,5.0025178,5.0025178,0.10335097785714265,0.031184084999999584,False,3.81128489,6.536090936557284,24.73229,90.0,90.0,106.95118862572446,589.3361585775657,
0.0,2dm-3171,mp-1039304,mp-1039304,top-down,CeMg2,Ce1 Mg2,AB2,Ce-Mg,2,mp-1039304_top-down-relax,12,C2/m,Ce|Mg,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-16.55135746,-2.7585595766666664,-5.47345501,-0.9122425016666668,-2.7585595766666664,-0.9122425016666668,1.3242422,1.3242422,0.2920152333333331,0.3007539288888892,False,3.14575862,5.862489139486968,26.048837,90.0,90.0,74.43713715611788,462.77924852633697,
0.0,2dm-3172,mp-1094388,mp-1094388,top-down,MgTi,Mg1 Ti1,AB,Mg-Ti,2,mp-1094388_top-down-relax,59,Pmmn,Mg|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-70.67681514,-4.41730094625,-39.65078366,-2.47817397875,-4.41730094625,-2.47817397875,2.5411211,2.5411211,0.18864987750000006,0.3334302104166662,False,4.7864586,5.95849692,28.767164,90.0,90.0,90.0,820.4423602182121,
0.7370999999999999,2dm-3173,mp-1080294,mp-1080294,top-down,CeSe2,Ce1 Se2,AB2,Ce-Se,2,mp-1080294_top-down-relax,47,Pmmm,Ce|Se,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.7370999999999999,-3.8949,-4.632,False,False,-15.71205535,-5.237351783333334,-13.12279611,-4.37426537,-5.237351783333334,-4.37426537,-0.0001319,-0.0001319,-0.0003569966666665536,0.6967006212499998,False,4.08651135,5.57032728,23.677185,90.0,90.0,90.0,538.968631437579,
0.0,2dm-3174,mp-1033263,mp-1033263,top-down,HfMg6BO7,B1 Hf1 Mg6 O7,ABC6D7,B-Hf-Mg-O,4,mp-1033263_top-down-relax,99,P4mm,B|Hf|Mg|O,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-90.222156,-6.0148104,-76.01454598,-5.067636398666666,-6.0148104,-5.067636398666666,1.0103507,1.0103507,0.10265767333333375,0.6697700560833324,False,4.18312801,4.18312801,28.93035,90.0,90.0,90.0,506.23946379296876,
0.0,2dm-3175,mp-1008600,mp-1008600,top-down,ZrN2,N2 Zr1,AB2,N-Zr,2,mp-1008600_top-down-relax,164,P-3m1,N|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-24.80414292,-8.26804764,-22.90195896,-7.633986320000001,-8.26804764,-7.633986320000001,0.016569,0.016569,0.112323216666665,1.1999172891933316,False,3.4072707389579775,3.407270809867815,21.950507,90.0,90.0,59.998725915220824,220.6901286887512,
1.2349999999999999,2dm-3176,mp-1079574,mp-1079574,top-down,TePb,Pb1 Te1,AB,Pb-Te,2,mp-1079574_top-down-relax,129,P4/nmm,Pb|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.2349999999999999,-0.5731,-1.8081,False,False,-15.02370805,-3.7559270125,-9.80770497,-2.4519262425,-3.7559270125,-2.4519262425,-0.0,-0.0,0.14660392625000007,0.0777696175,False,4.62345416,4.6288217,23.352528,90.0,90.0,90.0,499.77083655464264,
0.9125,2dm-3177,mp-1078397,mp-1078397,top-down,LaBiS2O,Bi1 La1 O1 S2,ABCD2,Bi-La-O-S,4,mp-1078397_top-down-relax,129,P4/nmm,Bi|La|O|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.9125,0.2962,-0.6163,True,False,-61.44327848,-6.144327848,-55.28060383,-5.528060383,-6.144327848,-5.528060383,0.0,0.0,0.06388209900000064,0.02719781824999945,False,4.03974606,4.03974606,31.055713,90.0,90.0,90.0,506.8152060983493,
0.0,2dm-3178,mp-1079413,mp-1079413,top-down,Zn(OF)2,F2 O2 Zn1,AB2C2,F-O-Zn,3,mp-1079413_top-down-relax,65,Cmmm,F|O|Zn,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,0.0,,,False,True,-18.96334021,-3.792668042,-13.4430064,-2.68860128,-3.792668042,-2.68860128,0.0241217,0.0241217,0.07824175299999991,0.293837131500001,False,2.78875596,5.90108894429543,22.722098,90.0,90.0,103.66777730711891,363.3417728093564,
0.01440000000000019,2dm-3179,mp-14474,mp-14474,top-down,Ta2PtSe7,Pt1 Se7 Ta2,AB2C7,Pt-Se-Ta,3,mp-14474_top-down-relax,11,P2_1/m,Pt|Se|Ta,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.01440000000000019,-2.7116,-2.726,False,False,-120.94967168,-6.047483584,-107.04676282,-5.352338141,-6.047483584,-5.352338141,0.0,0.0,0.08010958850000005,0.003154045999992583,False,3.5739194,18.93474489,26.029605,90.0,90.0,90.0,1761.4559619252832,
0.0,2dm-3180,mp-1072244,mp-1072244,top-down,EuS,Eu1 S1,AB,Eu-S,2,mp-1072244_top-down-relax,123,P4/mmm,Eu|S,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-55.1591151,-9.19318585,-46.07431984,-7.679053306666667,-9.19318585,-7.679053306666667,21.0338737,21.0338737,0.003945698333333247,0.18668879999999888,False,4.089946525734123,4.089946621797861,25.905649,90.0,90.0,90.00876538859939,433.3409605822538,
0.1528999999999998,2dm-3181,mp-1077089,mp-1077089,top-down,CdClO,Cd1 Cl1 O1,ABC,Cd-Cl-O,3,mp-1077089_top-down-relax,156,P3m1,Cd|Cl|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.1528999999999998,-5.3341,-5.487,True,False,-9.0299517,-3.0099839,-5.81695608,-1.93898536,-3.0099839,-1.93898536,1.0006665,1.0006665,0.13680600333333337,0.393848084666669,False,3.719652158000444,3.7196522094854023,22.299815,90.0,90.0,119.97247665408845,267.27413800119126,
0.0,2dm-3182,mp-1094186,mp-1094186,top-down,LaMg5,La1 Mg5,AB5,La-Mg,2,mp-1094186_top-down-relax,8,Cm,La|Mg,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-11.16201569,-1.8603359483333335,-0.45091021,-0.07515170166666667,-1.8603359483333335,-0.07515170166666667,0.0262671,0.0262671,0.31357562083333335,0.3971281643181819,False,3.23253418,6.604059390937587,25.516295,90.0,90.0,75.83362842831271,528.1526486149301,
0.0,2dm-3183,mp-1008682,mp-1008682,top-down,TiS2,S2 Ti1,AB2,S-Ti,2,mp-1008682_top-down-relax,123,P4/mmm,S|Ti,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-18.68841441,-6.22947147,-16.68983752,-5.563279173333334,-6.22947147,-5.563279173333334,0.0324998,0.0324998,0.09179732333333224,0.43317347333333345,False,3.03486328,3.03486328,22.61712,90.0,90.0,90.0,208.31261186400369,
0.0,2dm-3184,mp-1094342,mp-1094342,top-down,MgTi,Mg1 Ti1,AB,Mg-Ti,2,mp-1094342_top-down-relax,129,P4/nmm,Mg|Ti,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-35.81501917,-4.47687739625,-20.23416907,-2.52927113375,-4.47687739625,-2.52927113375,0.3025717,0.3025717,0.25291155125,0.2738537604166664,False,4.16404031,4.10201039,24.731911,90.0,90.0,90.0,422.44420418352405,
0.0,2dm-3185,mp-1119,mp-1119,top-down,Nd2Te5,Nd2 Te5,A2B5,Nd-Te,2,mp-1119_top-down-relax,129,P4/nmm,Nd|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-65.99219557,-4.713728255,-56.85458512,-4.061041794285715,-4.713728255,-4.061041794285715,-3e-07,-3e-07,0.029616964285713365,0.0006495642857142769,False,4.44093782,4.4424829,38.680446,90.0,90.0,90.0,763.1184088236029,
0.0,2dm-3186,mp-1025099,mp-1025099,top-down,TbGaI,Ga1 I1 Tb1,ABC,Ga-I-Tb,3,mp-1025099_top-down-relax,164,P-3m1,Ga|I|Tb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-24.65734633,-4.1095577216666666,-15.48661783,-2.5811029716666667,-4.1095577216666666,-2.5811029716666667,-9e-07,-9e-07,0.045329103333333176,0,False,4.18913711,4.189137629543479,28.072251,90.0,90.0,119.99999581843366,426.6356004926294,
0.0,2dm-3187,mp-1039088,mp-1039088,top-down,CeMg5,Ce1 Mg5,AB5,Ce-Mg,2,mp-1039088_top-down-relax,8,Cm,Ce|Mg,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-12.03262619,-2.0054376983333335,-0.77586691,-0.12931115166666665,-2.0054376983333335,-0.12931115166666665,1.3718201,1.3718201,0.2732735791666666,0.32990462666666653,False,3.05649252,6.394496522805409,25.53339,90.0,90.0,76.17282734277566,484.581482647197,
1.1624999999999996,2dm-3188,mp-1080460,mp-1080460,top-down,Mo(BrO)2,Br2 Mo1 O2,AB2C2,Br-Mo-O,3,mp-1080460_top-down-relax,26,Pmc2_1,Br|Mo|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.1624999999999996,-3.7325,-4.895,False,False,-50.6206292,-5.062062920000001,-43.43423615,-4.343423615,-5.062062920000001,-4.343423615,-0.0,-0.0,0.049783820000000034,0.03928544699999659,True,3.92394759,7.73648669,24.865533,90.0,90.0,90.0,754.8571164204101,
0.0,2dm-3189,mp-1334,mp-1334,top-down,Y2C,C1 Y2,AB2,C-Y,2,mp-1334_top-down-relax,164,P-3m1,C|Y,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-21.93708758,-7.312362526666667,-18.74768361,-6.2492278699999995,-7.312362526666667,-6.2492278699999995,0.0192597,0.0192597,0.41074111999999996,0.26609907133333266,False,3.54336838,3.543368179041827,22.695858,90.0,90.0,59.999998123919795,246.779917720236,
0.0,2dm-3190,mp-1079292,mp-1079292,top-down,CuPb2(ClO2)2,Cl2 Cu1 O4 Pb2,AB2C2D4,Cl-Cu-O-Pb,4,mp-1079292_top-down-relax,99,P4mm,Cl|Cu|O|Pb,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-38.84456139,-4.316062376666667,-28.29515147,-3.143905718888889,-4.316062376666667,-3.143905718888889,-0.0001594,-0.0001594,0.2031231666666664,0.35586903037036954,False,5.7536863,5.7536863,25.422334,90.0,90.0,90.0,841.6039783571861,
1.2347000000000001,2dm-3191,mp-1096789,mp-1096789,top-down,Al2Zn2S5,Al2 S5 Zn2,A2B2C5,Al-S-Zn,3,mp-1096789_top-down-relax,164,P-3m1,Al|S|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2347000000000001,0.656,-0.5787,False,False,-38.05401135,-4.228223483333334,-32.76883761,-3.6409819566666664,-4.228223483333334,-3.6409819566666664,-0.0,-0.0,0.026333964444444913,0.1506074549999994,False,3.6695363,3.6695353867032154,31.894417,90.0,90.0,60.00000078160284,371.9354479440905,
0.0,2dm-3192,mp-1072327,mp-1072327,top-down,Sr2GdS3,Gd1 S3 Sr2,AB2C3,Gd-S-Sr,3,mp-1072327_top-down-relax,123,P4/mmm,Gd|S|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-41.41976949,-6.903294915,-35.79685949,-5.966143248333334,-6.903294915,-5.966143248333334,6.9087336,6.9087336,0.0059448349999993155,0.10514695312500066,False,4.098261425165807,4.098261057928607,25.839767,90.0,90.0,89.91728262117574,433.9976903832765,
0.0,2dm-3193,mp-1031127,mp-1031127,top-down,RbLiMg6O7,Li1 Mg6 O7 Rb1,ABC6D7,Li-Mg-O-Rb,4,mp-1031127_top-down-relax,99,P4mm,Li|Mg|O|Rb,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-77.23840279,-5.149226852666667,-62.90156272,-4.193437514666667,-5.149226852666667,-4.193437514666667,0.3506579,0.3506579,0.020103296666666104,0.43459198991666526,False,4.14450741,4.14450741,28.579455,90.0,90.0,90.0,490.90763153954254,
1.1262000000000003,2dm-3194,mp-1186,mp-1186,top-down,ZrS2,S2 Zr1,AB2,S-Zr,2,mp-1186_top-down-relax,164,P-3m1,S|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.1262000000000003,-2.9895,-4.1157,False,False,-21.34828753,-7.1160958433333334,-19.61822752,-6.5394091733333335,-7.1160958433333334,-6.5394091733333335,0.0,0.0,0.0893541933333335,0,False,3.69092,3.6909195814187012,22.914081,90.0,90.0,120.00000375151988,270.3349981802191,
0.0,2dm-3195,mp-1025314,mp-1025314,top-down,Mn(AlS2)2,Al2 Mn1 S4,AB2C4,Al-Mn-S,3,mp-1025314_top-down-relax,156,P3m1,Al|Mn|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-38.8836547,-5.554807814285715,-35.51713387,-5.073876267142857,-5.554807814285715,-5.073876267142857,4.5475083,4.5475083,0.05485330857142845,0.13593698999999937,False,3.65159628,3.651596453254368,29.143014,90.0,90.0,59.9999926917084,336.5352783465243,
0.0,2dm-3196,mp-1025400,mp-1025400,top-down,YbCl3,Cl3 Yb1,AB3,Cl-Yb,2,mp-1025400_top-down-relax,59,Pmmn,Cl|Yb,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-27.08789641,-3.38598705125,-22.06414173,-2.75801771625,-3.38598705125,-2.75801771625,1.7843883,1.7843883,0.11800809250000022,0.09808584918500074,False,3.84969191,7.96197533,23.788895,90.0,90.0,90.0,729.1570369262574,
0.0,2dm-3197,mp-13962,mp-13962,top-down,HfSiSe,Hf1 Se1 Si1,ABC,Hf-Se-Si,3,mp-13962_top-down-relax,129,P4/nmm,Hf|Se|Si,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,,-43.70323254,-7.28387209,-39.45343787,-6.575572978333334,-7.28387209,-6.575572978333334,1.5e-06,1.5e-06,0.07845500833333308,0,False,3.53743776,3.53743776,26.394765,90.0,90.0,90.0,330.2899919210515,
0.0,2dm-3198,mp-1065933,mp-1065933,top-down,YI,I1 Y1,AB,I-Y,2,mp-1065933_top-down-relax,164,P-3m1,I|Y,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-19.42004844,-4.85501211,-15.39039705,-3.8475992625,-4.85501211,-3.8475992625,1.3750394,1.3750394,0.06060958499999991,0.09649445166666659,False,3.93495687,3.934957020318036,27.090311,90.0,90.0,120.00000705889711,363.2658406154295,
0.8198,2dm-3199,mp-1077840,mp-1077840,top-down,Mn(BiTe2)2,Bi2 Mn1 Te4,AB2C4,Bi-Mn-Te,3,mp-1077840_top-down-relax,164,P-3m1,Bi|Mn|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.8198,0.4593,-0.3605,False,False,-30.80342713,-4.40048959,-22.92782768,-3.2754039542857143,-4.40048959,-3.2754039542857143,5.0002289,5.0002289,0.050783731428571066,0.008760136428571208,False,4.33807812,4.33807874992973,30.88171,90.0,90.0,59.99999733056218,503.29980303650757,
0.31110000000000015,2dm-3200,mp-1372,mp-1372,top-down,Cd3As2,As2 Cd3,A2B3,As-Cd,2,mp-1372_top-down-relax,115,P-4m2,As|Cd,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.31110000000000015,-2.6734,-2.9845,True,False,-46.15188713,-2.3075943565,-14.65690346,-0.7328451730000001,-2.3075943565,-0.7328451730000001,0.0,0.0,,0.2019190448749999,False,9.29427077,9.29427077,29.118352,90.0,90.0,90.0,2515.3442615765925,
0.0,2dm-3201,mp-1001082,mp-1001082,top-down,Si(CO)2,C2 O2 Si1,AB2C2,C-O-Si,3,mp-1001082_top-down-relax,47,Pmmm,C|O|Si,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-69.22894954,-6.922894954,-67.01973808,-6.701973808,-6.922894954,-6.701973808,-2.1e-06,-2.1e-06,0.06462542499999913,1.5159900489999982,False,2.932128363111956,6.961175189369171,24.607794,90.0,90.0,90.11048984873379,502.2702065281771,
0.0,2dm-3202,mp-1094870,mp-1094870,top-down,YMg,Mg1 Y1,AB,Mg-Y,2,mp-1094870_top-down-relax,164,P-3m1,Mg|Y,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.02778301,-3.7569457525,-7.8447993,-1.961199825,-3.7569457525,-1.961199825,0.6562547,0.6562547,0.24633436749999982,0.3872394925,False,3.46867408,3.4686739841062058,28.588249,90.0,90.0,120.00000091451122,297.88261783792495,
1.5737999999999994,2dm-3203,mp-1170,mp-1170,top-down,SnS2,S2 Sn1,AB2,S-Sn,2,mp-1170_top-down-relax,164,P-3m1,S|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.5737999999999994,-2.4561,-4.0299,False,,-13.3902951,-4.4634317,-10.99932427,-3.6664414233333336,-4.4634317,-3.6664414233333336,0.0,0.0,0.08166951999999972,0.003660653333333208,False,3.6977793,3.69777954994512,22.955682,90.0,90.0,119.99999776403169,271.8334172262439,
0.6514000000000002,2dm-3204,mp-1079672,mp-1079672,top-down,KSnN3,K1 N3 Sn1,ABC3,K-N-Sn,3,mp-1079672_top-down-relax,147,P-3,K|N|Sn,147,P-3,-3,trigonal,spglib,-P 3,0.6514000000000002,-3.4145,-4.0659,False,False,-41.23974513,-4.123974513,-32.54753456,-3.2547534560000004,-4.123974513,-3.2547534560000004,12.0018139,12.0018139,0.6542724649999996,2.0176133949999997,False,6.836469827986195,6.773843791686253,25.959252,90.0,90.0,119.75519198286172,1043.6525685964027,
0.0,2dm-3205,mp-1094037,mp-1094037,top-down,Ti3(HO2)2,H2 O4 Ti3,A2B3C4,H-O-Ti,3,mp-1094037_top-down-relax,164,P-3m1,H|O|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-66.68833363,-7.409814847777778,-59.8120568,-6.645784088888889,-7.409814847777778,-6.645784088888889,0.0268334,0.0268334,0.011995336666666745,0.36487670277777706,False,3.02049773,3.0242599598026647,29.320299,90.0,90.0,119.95884596073795,232.04734852881623,
0.08440000000000003,2dm-3206,mp-1067758,mp-1067758,top-down,Bi,Bi1,A,Bi,1,mp-1067758_top-down-relax,11,P2_1/m,Bi,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.08440000000000003,-1.1082,-1.1926,False,False,-15.02167749,-3.7554193725,-7.62715959,-1.9067898975,-3.7554193725,-1.9067898975,-0.0,-0.0,0.18293106999999997,0.14282556250000011,False,4.59837065,4.6006517,23.788442,90.0,90.0,90.0,503.2564263168269,
0.0,2dm-3207,mp-10231,mp-10231,top-down,LiMnSe2,Li1 Mn1 Se2,ABC2,Li-Mn-Se,3,mp-10231_top-down-relax,156,P3m1,Li|Mn|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-20.19130151,-5.0478253775,-16.3187403,-4.079685075,-5.0478253775,-4.079685075,4.000534,4.000534,0.10801757999999939,0.1471958677941183,False,4.13150367,4.131503772916823,24.406371,90.0,90.0,119.99999925604239,360.78638499210547,
1.6313,2dm-3208,mp-1096816,mp-1096816,top-down,Al2ZnS4,Al2 S4 Zn1,AB2C4,Al-S-Zn,3,mp-1096816_top-down-relax,164,P-3m1,Al|S|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.6313,0.3577,-1.2736,False,False,-31.64848347,-4.521211924285714,-28.64289635,-4.0918423357142855,-4.521211924285714,-4.0918423357142855,0.0,0.0,0.0337373671428578,0.10616327214285803,False,3.68195826,3.681958658234165,28.962192,90.0,90.0,59.99999459356936,340.0320118734392,
1.1661000000000001,2dm-3209,mp-1078904,mp-1078904,top-down,Sb2Te3,Sb2 Te3,A2B3,Sb-Te,2,mp-1078904_top-down-relax,13,P2/c,Sb|Te,13,P2/c,2/m,monoclinic,spglib,-P 2yc,1.1661000000000001,-1.5074,-2.6735,False,False,-35.08063107,-3.5080631070000003,-29.39473124,-2.939473124,-3.5080631070000003,-2.939473124,-0.0,-0.0,0.1966097069999999,1.1731761009999997,False,7.528096270132804,10.570598954090842,22.151253,90.0,90.0,101.94121440285154,1724.5743615567771,
2.2504,2dm-3210,mp-1078944,mp-1078944,top-down,PbS,Pb1 S1,AB,Pb-S,2,mp-1078944_top-down-relax,28,Pma2,Pb|S,28,Pma2,mm2,orthorhombic,spglib,P 2 -2a,2.2504,-0.4992,-2.7496,False,False,-34.16255037,-4.27031879625,-25.34712293,-3.16839036625,-4.27031879625,-3.16839036625,0.0,0.0,0.11459447124999977,0.18725102875000044,False,6.10318907,6.89764706,23.753554,90.0,90.0,90.0,999.9686634783961,
0.0,2dm-3211,mp-1096824,mp-1096824,top-down,AlAgO2,Ag1 Al1 O2,ABC2,Ag-Al-O,3,mp-1096824_top-down-relax,156,P3m1,Ag|Al|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-22.78385978,-5.695964945,-19.46092477,-4.8652311925,-5.695964945,-4.8652311925,0.173084,0.173084,0.3780654400000003,0.38562470875,False,2.90317394,2.9031740667471837,24.150299,90.0,90.0,60.000001444199675,176.27847415060657,
0.0,2dm-3212,mp-1096818,mp-1096818,top-down,Al2ZnS4,Al2 S4 Zn1,AB2C4,Al-S-Zn,3,mp-1096818_top-down-relax,156,P3m1,Al|S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-31.36776904,-4.481109862857143,-28.27894149,-4.039848784285715,-4.481109862857143,-4.039848784285715,6e-07,6e-07,0.07759597857142797,0.1462653335714288,False,3.69252569,3.692525146607999,28.983768,90.0,90.0,119.99999599903242,342.24135056085447,
0.0,2dm-3213,mp-1038862,mp-1038862,top-down,CaMg,Ca1 Mg1,AB,Ca-Mg,2,mp-1038862_top-down-relax,156,P3m1,Ca|Mg,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-9.54709536,-1.59118256,1.07290621,0.17881770166666666,-1.59118256,0.17881770166666666,6.2e-06,6.2e-06,0.14660096666666667,0.30308710125000005,False,3.65257533,3.652575665905644,34.509042,90.0,90.0,119.99999704841932,398.7144272476454,
0.027899999999999814,2dm-3214,mp-1013525,mp-1013525,top-down,VS2,S2 V1,AB2,S-V,2,mp-1013525_top-down-relax,187,P-6m2,S|V,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.027899999999999814,-3.0977,-3.1256,False,False,-19.93970909,-6.646569696666667,-17.52286845,-5.84095615,-6.646569696666667,-5.84095615,0.9939223,0.9939223,0.07873261666666664,0,False,3.18451863,3.184518206064929,22.983646,90.0,90.0,120.00000450757572,201.85386334866388,
3.8631,2dm-3215,mp-1064979,mp-1064979,top-down,NaI,I1 Na1,AB,I-Na,2,mp-1064979_top-down-relax,123,P4/mmm,I|Na,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,3.8631,-0.8069,-4.67,False,False,-5.13776001,-2.568880005,-2.89062128,-1.44531064,-2.568880005,-1.44531064,0.0,0.0,0.10948179499999999,0.12454198999999999,False,4.3977225,4.3977225,20.0,90.0,90.0,90.0,386.79926374012507,
2.7458,2dm-3216,mp-1018731,mp-1018731,top-down,HoSI,Ho1 I1 S1,ABC,Ho-I-S,3,mp-1018731_top-down-relax,59,Pmmn,Ho|I|S,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.7458,-1.0572,-3.803,True,False,-31.35566667,-5.2259444450000005,-27.09990594,-4.51665099,-5.2259444450000005,-4.51665099,0.0,0.0,0.053977160000000524,0,False,4.14430728,5.31079099,26.67683,90.0,90.0,90.0,587.1450173884962,
0.0,2dm-3217,mp-1091417,mp-1091417,top-down,AgN,Ag1 N1,AB,Ag-N,2,mp-1091417_top-down-relax,129,P4/nmm,Ag|N,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-15.37841787,-3.8446044675,-10.48240301,-2.6206007525,-3.8446044675,-2.6206007525,-2.7e-06,-2.7e-06,0.16469142624999966,1.5474991963100004,False,4.072019389862337,4.072019288315962,21.293528,90.0,90.0,90.40371993137404,353.0664944898622,
0.0,2dm-3218,mp-1094499,mp-1094499,top-down,MgTi,Mg1 Ti1,AB,Mg-Ti,2,mp-1094499_top-down-relax,156,P3m1,Mg|Ti,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-26.89438634,-4.482397723333333,-15.24280444,-2.5404674066666666,-4.482397723333333,-2.5404674066666666,1.3742845,1.3742845,0.14672918333333307,0.2683334333333329,False,2.97032393,2.9703240901623893,32.462928,90.0,90.0,120.000009241688,248.0424037295749,
0.06820000000000004,2dm-3219,mp-1078610,mp-1078610,top-down,EuGe3,Eu1 Ge3,AB3,Eu-Ge,2,mp-1078610_top-down-relax,187,P-6m2,Eu|Ge,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.06820000000000004,-2.35,-2.4182,False,False,-22.97587495,-5.7439687375,-3.16987367,-0.7924684175,-5.7439687375,-0.7924684175,7.0345628,7.0345628,3.05649752,0.6833121737499992,False,6.37098905,6.371037312231411,20.0,90.0,90.0,119.9997494648244,703.0378886165943,
0.28470000000000084,2dm-3220,mp-1080124,mp-1080124,top-down,CdCl4,Cd1 Cl4,AB4,Cd-Cl,2,mp-1080124_top-down-relax,53,Pmna,Cd|Cl,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.28470000000000084,-5.0261,-5.3108,False,False,-19.8670425,-1.98670425,-12.8877735,-1.28877735,-1.98670425,-1.28877735,4.0042346,4.0042346,0.0747466859999999,0.09064257669599951,False,7.35641282,5.24754487,24.809388,90.0,90.0,90.0,957.7194435712547,
0.7142,2dm-3221,mp-1078443,mp-1078443,top-down,As2Se3,As2 Se3,A2B3,As-Se,2,mp-1078443_top-down-relax,11,P2_1/m,As|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.7142,-2.2367,-2.9509,False,False,-40.71308869,-4.071308869,-38.02838951,-3.8028389509999996,-4.071308869,-3.8028389509999996,-0.0,-0.0,0.10168078900000044,0.00026989799999999065,False,3.77386415,9.61338081,25.922443,90.0,90.0,90.0,940.4556867683341,
0.012199999999999989,2dm-3222,mp-1095608,mp-1095608,top-down,KPO4,K1 O4 P1,ABC4,K-O-P,3,mp-1095608_top-down-relax,11,P2_1/m,K|O|P,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.012199999999999989,-6.0926,-6.1048,False,False,-70.98789737,-5.915658114166667,-63.30675696,-5.27556308,-5.915658114166667,-5.27556308,4.0315688,4.0315688,0.11878646166666673,0.2480211852083336,False,5.35266597,7.08553901,25.412923,90.0,90.0,90.0,963.8238223272168,
0.0,2dm-3223,mp-1067644,mp-1067644,top-down,PdN,N1 Pd1,AB,N-Pd,2,mp-1067644_top-down-relax,187,P-6m2,N|Pd,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-10.78912611,-5.394563055,-8.39689986,-4.19844993,-5.394563055,-4.19844993,0.0176847,0.0176847,0.42503761750000013,1.1729821088100003,False,3.37401003,3.372921082686467,20.0,90.0,90.0,120.01068046237302,197.09083357821655,
0.0,2dm-3224,mp-1094089,mp-1094089,top-down,NiS2,Ni1 S2,AB2,Ni-S,2,mp-1094089_top-down-relax,123,P4/mmm,Ni|S,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.08670589,-4.362235296666666,-9.66040808,-3.2201360266666668,-4.362235296666666,-3.2201360266666668,-0.4041239,-0.4041239,0.1252663599999999,0.5594381341666672,False,3.21820647,3.21820647,22.129693,90.0,90.0,90.0,229.1939747591232,
0.0,2dm-3225,mp-1079633,mp-1079633,top-down,Fe(BrN)2,Br2 Fe1 N2,AB2C2,Br-Fe-N,3,mp-1079633_top-down-relax,10,P2/m,Br|Fe|N,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-22.74895625,-4.54979125,-19.19474255,-3.8389485100000003,-4.54979125,-3.8389485100000003,3.65e-05,3.65e-05,0.07115440899999959,1.2395363830480015,False,3.53850615,4.03139253,22.676015,90.0,90.0,90.0,323.47578621500526,
2.1983,2dm-3226,mp-14241,mp-14241,top-down,Tl2SiSe3,Se3 Si1 Tl2,AB2C3,Se-Si-Tl,3,mp-14241_top-down-relax,2,P-1,Se|Si|Tl,2,P-1,-1,triclinic,spglib,-P 1,2.1983,-0.8746,-3.0729,False,False,-46.72827345,-3.8940227875000004,-36.00068834,-3.000057361666667,-3.8940227875000004,-3.000057361666667,0.0,0.0,0.1278839024999998,0.004976053541665859,False,6.839391681553584,8.7274065708372,24.355267,90.0,90.0,87.93440591472216,1452.8249535646567,
0.0,2dm-3227,mp-1025084,mp-1025084,top-down,HoBC,B1 C1 Ho1,ABC,B-C-Ho,3,mp-1025084_top-down-relax,51,Pmma,B|C|Ho,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-41.28064266,-6.88010711,-37.89806277,-6.316343795000001,-6.88010711,-6.316343795000001,2.74e-05,2.74e-05,0.015142698333332483,0.4226265161458329,False,3.37601072,3.50306446,23.997799,90.0,90.0,90.0,283.8071662061075,
3.4891,2dm-3228,mp-1096986,mp-1096986,top-down,HC,C1 H1,AB,C-H,2,mp-1096986_top-down-relax,164,P-3m1,C|H,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.4891,-0.0254,-3.5145,True,False,-25.62161402,-6.405403505,-25.878331,-6.46958275,-6.405403505,-6.46958275,-0.0,-0.0,0.01776685000000011,0.06233917843750003,False,2.53688891,2.5368893630606624,22.681159,90.0,90.0,120.0000070014133,126.41506188530967,
0.0,2dm-3229,mp-12682,mp-12682,top-down,NaMnTe2,Mn1 Na1 Te2,ABC2,Mn-Na-Te,3,mp-12682_top-down-relax,156,P3m1,Mn|Na|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-17.35657326,-4.339143315,-11.91635976,-2.97908994,-4.339143315,-2.97908994,3.9981546,3.9981546,0.23074124499999993,0.2807039041666668,False,4.56411724,4.5641178326294085,25.655471,90.0,90.0,119.99999570475099,462.8329636999738,
0.0,2dm-3230,mp-1079032,mp-1079032,top-down,Ag2IO6,Ag2 I1 O6,AB2C6,Ag-I-O,3,mp-1079032_top-down-relax,162,P-31m,Ag|I|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-36.82444761,-4.09160529,-28.43489059,-3.1594322877777774,-4.09160529,-3.1594322877777774,2.9976103,2.9976103,0.009838336666667225,0.04578158168981439,False,5.6303420200000955,5.630342053169082,22.571818,90.0,90.0,60.00000020270735,619.6789295988732,
0.0,2dm-3231,mp-12527,mp-12527,top-down,Ti2Te2P,P1 Te2 Ti2,AB2C2,P-Te-Ti,3,mp-12527_top-down-relax,164,P-3m1,P|Te|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-32.03142485,-6.40628497,-27.32430762,-5.464861524,-6.40628497,-5.464861524,2.53e-05,2.53e-05,,0,False,3.6533389,3.6533389467360164,26.277482,90.0,90.0,60.00000042317863,303.73462882895006,
0.08550000000000013,2dm-3232,mp-1018654,mp-1018654,top-down,BaMgSn,Ba1 Mg1 Sn1,ABC,Ba-Mg-Sn,3,mp-1018654_top-down-relax,129,P4/nmm,Ba|Mg|Sn,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.08550000000000013,-1.9472,-2.0327,True,False,-12.88412931,-2.147354885,-2.16876888,-0.36146148,-2.147354885,-0.36146148,-0.0002239,-0.0002239,0.47058356,0.8363331312424234,False,6.84185579,6.84185579,30.81564,90.0,90.0,90.0,1442.5106359494052,
0.0,2dm-3233,mp-1094357,mp-1094357,top-down,MgTi,Mg1 Ti1,AB,Mg-Ti,2,mp-1094357_top-down-relax,123,P4/mmm,Mg|Ti,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-44.64679725,-4.464679725,-25.22829471,-2.522829471,-4.464679725,-2.522829471,0.2941392,0.2941392,0.12258656449999972,0.28605143166666647,False,4.1840332,4.18533432,26.045966,90.0,90.0,90.0,456.1059586302286,
0.0,2dm-3234,mp-1096811,mp-1096811,top-down,Al(BiO2)2,Al1 Bi2 O4,AB2C4,Al-Bi-O,3,mp-1096811_top-down-relax,90,P42_12,Al|Bi|O,90,P42_12,422,tetragonal,spglib,P 4ab 2ab,0.0,,,False,False,-80.59864577,-5.7570461264285715,-67.98553504,-4.856109645714286,-5.7570461264285715,-4.856109645714286,-0.0008975,-0.0008975,0.3166888596428574,0.5387192224702382,False,8.72606253,8.72606253,22.277193,90.0,90.0,90.0,1696.278310264484,
0.0,2dm-3235,mp-1079509,mp-1079509,top-down,NaTi2HO5,H1 Na1 O5 Ti2,ABC2D5,H-Na-O-Ti,4,mp-1079509_top-down-relax,6,Pm,H|Na|O|Ti,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-66.82889829,-7.425433143333333,-59.2431954,-6.582577266666666,-7.425433143333333,-6.582577266666666,0.0022621,0.0022621,0.025178233333333466,0.12889658458333475,False,3.045359583032605,3.663137770681375,28.275376,90.0,90.0,90.05952199234866,315.4278144979107,
0.2281000000000004,2dm-3236,mp-1094003,mp-1094003,top-down,ZnO2,O2 Zn1,AB2,O-Zn,2,mp-1094003_top-down-relax,164,P-3m1,O|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.2281000000000004,-5.8603,-6.0884,False,False,-11.95216942,-3.9840564733333337,-8.46871745,-2.8229058166666667,-3.9840564733333337,-2.8229058166666667,1.999585,1.999585,0.10090843999999999,0.4605572912499998,False,3.10401737,3.1043771222100403,21.878644,90.0,90.0,119.99615624917352,182.5855778777985,
0.0,2dm-3237,mp-1078896,mp-1078896,top-down,Mn2Ga2S5,Ga2 Mn2 S5,A2B2C5,Ga-Mn-S,3,mp-1078896_top-down-relax,164,P-3m1,Ga|Mn|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-50.45815176,-5.606461306666667,-40.33212921,-4.48134769,-5.606461306666667,-4.48134769,9.5480977,9.5480977,0.026310407777778266,0.050672140555555245,False,3.68244123,3.682581266990398,32.086073,90.0,90.0,119.99874217950219,376.8260061061336,
0.0,2dm-3238,mp-1078971,mp-1078971,top-down,VPS3,P1 S3 V1,ABC3,P-S-V,3,mp-1078971_top-down-relax,162,P-31m,P|S|V,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-58.53061307,-5.853061307,-53.41088914,-5.341088914,-5.853061307,-5.341088914,4.9417866,4.9417866,0.07077178800000006,0.10788037492187463,False,5.92913209,5.947801259858872,23.108786,90.0,90.0,60.1037776937037,706.4941068708046,
0.0,2dm-3239,mp-1080340,mp-1080340,top-down,CeSe2,Ce1 Se2,AB2,Ce-Se,2,mp-1080340_top-down-relax,129,P4/nmm,Ce|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-34.6192224,-5.769870399999999,-30.50710088,-5.084516813333333,-5.769870399999999,-5.084516813333333,1.1784321,1.1784321,0.01912401833333366,0.16418200458333398,False,4.09249267,4.10263291,25.721253,90.0,90.0,90.0,431.85971214131996,
0.5016000000000003,2dm-3240,mp-1023900,mp-1023900,top-down,SiS,S1 Si1,AB,S-Si,2,mp-1023900_top-down-relax,53,Pmna,S|Si,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.5016000000000003,-1.9541,-2.4557,True,False,-41.58507756,-5.198134695,-40.64485127,-5.08060640875,-5.198134695,-5.08060640875,-0.0,-0.0,0.0001143362500002354,0.08750209874999992,False,3.96287863,6.66210128,24.071701,90.0,90.0,90.0,635.5193562263697,
0.0,2dm-3241,mp-1078313,mp-1078313,top-down,Bi2Pt,Bi2 Pt1,AB2,Bi-Pt,2,mp-1078313_top-down-relax,157,P31m,Bi|Pt,157,P31m,3m,trigonal,spglib,P 3 -2,0.0,,,False,True,-42.80344048,-4.755937831111111,-26.69065705,-2.965628561111111,-4.755937831111111,-2.965628561111111,-3.6e-06,-3.6e-06,0.18160961333333336,0.09762236055555551,False,6.61299152,6.613141344313346,23.849595,90.0,90.0,119.99925546551543,903.2764120064431,
1.6771999999999996,2dm-3242,mp-1021511,mp-1021511,top-down,CdS,Cd1 S1,AB,Cd-S,2,mp-1021511_top-down-relax,156,P3m1,Cd|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.6771999999999996,-3.0668,-4.744,True,False,-5.81168416,-2.90584208,-3.21840177,-1.609200885,-2.90584208,-1.609200885,-0.0,-0.0,0.08132875000000017,0.25612279499999957,False,4.24498006,4.244979808403696,20.16693,90.0,90.0,120.0000019606074,314.71808309831243,
0.9213999999999998,2dm-3243,mp-1018891,mp-1018891,top-down,PdCl2,Cl2 Pd1,AB2,Cl-Pd,2,mp-1018891_top-down-relax,53,Pmna,Cl|Pd,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.9213999999999998,-3.6526,-4.574,False,False,-20.47542305,-3.4125705083333333,-14.9656232,-2.4942705333333333,-3.4125705083333333,-2.4942705333333333,-0.0,-0.0,0.0878890233333336,0.021146802777777918,False,3.86554301,6.49930664,22.605336,90.0,90.0,90.0,567.921753549571,
0.0,2dm-3244,mp-1009834,mp-1009834,top-down,Al2Ru,Al2 Ru1,AB2,Al-Ru,2,mp-1009834_top-down-relax,123,P4/mmm,Al|Ru,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-17.00514819,-5.66838273,-13.6691515,-4.556383833333333,-5.66838273,-4.556383833333333,0.0985924,0.0985924,0.61585337,0.6387040616666662,False,2.98197387,2.98197387,22.704718,90.0,90.0,90.0,201.89417051232036,
0.0,2dm-3245,mp-1072579,mp-1072579,top-down,ThCo5,Co5 Th1,AB5,Co-Th,2,mp-1072579_top-down-relax,191,P6/mmm,Co|Th,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-28.63320462,-4.77220077,-16.92526009,-2.8208766816666664,-4.77220077,-2.8208766816666664,4.5967731,4.5967731,,2.538792390555556,False,6.83496386,6.864772672851239,20.0,90.0,90.0,119.85645742352958,813.8593762527365,
0.0,2dm-3246,mp-1029316,mp-1029316,top-down,Na2ZrN2,N2 Na2 Zr1,AB2C2,N-Na-Zr,3,mp-1029316_top-down-relax,164,P-3m1,N|Na|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-30.9828769,-6.1965753800000005,-25.80723885,-5.1614477700000005,-6.1965753800000005,-5.1614477700000005,9.12e-05,9.12e-05,,0.07841536983333253,False,3.3748991,3.374899129610068,25.211677,90.0,90.0,119.99999970977113,248.68750066072076,
1.4468999999999994,2dm-3247,mp-1079409,mp-1079409,top-down,Ca(NCl)2,Ca1 Cl2 N2,AB2C2,Ca-Cl-N,3,mp-1079409_top-down-relax,28,Pma2,Ca|Cl|N,28,Pma2,mm2,orthorhombic,spglib,P 2 -2a,1.4468999999999994,-4.1047,-5.5516,True,False,-37.05753864,-3.7057538639999996,-32.03790961,-3.203790961,-3.7057538639999996,-3.203790961,12.0007193,12.0007193,0.09306587399999966,2.0522100410480006,False,5.24864656,7.60353323,23.903731,90.0,90.0,90.0,953.956276615077,
0.9591,2dm-3248,mp-1093997,mp-1093997,top-down,Zn2Ga2S5,Ga2 S5 Zn2,A2B2C5,Ga-S-Zn,3,mp-1093997_top-down-relax,164,P-3m1,Ga|S|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9591,-0.1061,-1.0652,False,False,-34.79445935,-3.8660510388888887,-25.25306765,-2.8058964055555555,-3.8660510388888887,-2.8058964055555555,-0.0,-0.0,0.026461791111111133,0.13272914333333397,False,3.68795177,3.687952588425703,31.968599,90.0,90.0,59.999998461034416,376.55185471514636,
0.0,2dm-3249,mp-13963,mp-13963,top-down,HfSiTe,Hf1 Si1 Te1,ABC,Hf-Si-Te,3,mp-13963_top-down-relax,129,P4/nmm,Hf|Si|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-41.31603259,-6.886005431666667,-36.69123739,-6.115206231666666,-6.886005431666667,-6.115206231666666,2.55e-05,2.55e-05,0.06314640333333355,0,False,3.67212193,3.67212193,26.98638,90.0,90.0,90.0,363.89728704688207,
0.9895999999999999,2dm-3250,mp-1078366,mp-1078366,top-down,Bi2S2O,Bi2 O1 S2,AB2C2,Bi-O-S,3,mp-1078366_top-down-relax,129,P4/nmm,Bi|O|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.9895999999999999,0.4216,-0.568,True,False,-48.42487255,-4.842487255,-40.70751221,-4.070751221,-4.842487255,-4.070751221,0.0,0.0,0.06273873199999969,0.009698274750000735,False,3.96701728,3.96701728,31.222949,90.0,90.0,90.0,491.362607916105,
1.1625,2dm-3251,mp-1018138,mp-1018138,top-down,VI2,I2 V1,AB2,I-V,2,mp-1018138_top-down-relax,164,P-3m1,I|V,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.1625,-0.7837,-1.9462,False,False,-13.57062575,-4.523541916666667,-10.46109785,-3.4870326166666668,-4.523541916666667,-3.4870326166666668,3.0031553,3.0031553,0.08366056999999971,0,False,4.095882823430252,4.095742798696012,23.144466,90.0,90.0,60.00113792657383,336.25052913104753,
0.3769,2dm-3252,mp-1095139,mp-1095139,top-down,SnPO3,O3 P1 Sn1,ABC3,O-P-Sn,3,mp-1095139_top-down-relax,7,Pc,O|P|Sn,7,Pc,m,monoclinic,spglib,P -2yc,0.3769,-2.5606,-2.9375,False,False,-63.48405804,-6.348405804,-55.80735371,-5.580735371,-6.348405804,-5.580735371,2.0029184,2.0029184,0.0636412420000001,0.32734740957619657,False,4.661121670805071,5.997045801512618,24.305463,90.0,90.0,97.76719596431882,673.176313632159,
0.0,2dm-3253,mp-1080783,mp-1080783,top-down,HoFeGe2,Fe1 Ge2 Ho1,ABC2,Fe-Ge-Ho,3,mp-1080783_top-down-relax,129,P4/nmm,Fe|Ge|Ho,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-45.67460567,-5.70932570875,-26.63712479,-3.32964059875,-5.70932570875,-3.32964059875,2.1092154,2.1092154,0.3468786774999999,0.3709036427499992,False,4.11764129,4.12248285,26.802911,90.0,90.0,90.0,454.97688404298333,
0.0,2dm-3254,mp-1069079,mp-1069079,top-down,FeBiO3,Bi1 Fe1 O3,ABC3,Bi-Fe-O,3,mp-1069079_top-down-relax,99,P4mm,Bi|Fe|O,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-27.91124782,-5.582249564,-21.49926855,-4.29985371,-5.582249564,-4.29985371,4.8041045,4.8041045,0.7311574200000006,0.6526088432500003,True,3.93448548,3.93448548,23.952119,90.0,90.0,90.0,370.7830175092512,
0.0,2dm-3255,mp-1018642,mp-1018642,top-down,Y(CuS)2,Cu2 S2 Y1,AB2C2,Cu-S-Y,3,mp-1018642_top-down-relax,164,P-3m1,Cu|S|Y,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-26.78585801,-5.357171601999999,-18.29783164,-3.6595663279999995,-5.357171601999999,-3.6595663279999995,-2e-07,-2e-07,0.10956214600000047,0.3280529665000005,False,3.8888190137316783,3.8888193072633097,24.38262,90.0,90.0,60.025881913822396,319.4182339136691,
0.0,2dm-3256,mp-1168,mp-1168,top-down,HfTe5,Hf1 Te5,AB5,Hf-Te,2,mp-1168_top-down-relax,59,Pmmn,Hf|Te,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,False,-56.67546282,-4.722955235,-48.71452729,-4.059543940833334,-4.722955235,-4.059543940833334,-0.0,-0.0,0.08984872666666632,0,False,4.02823807,13.8604544,25.297584,90.0,90.0,90.0,1412.4453220283917,
0.018699999999999717,2dm-3257,mp-1018653,mp-1018653,top-down,BaMgPb,Ba1 Mg1 Pb1,ABC,Ba-Mg-Pb,3,mp-1018653_top-down-relax,129,P4/nmm,Ba|Mg|Pb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.018699999999999717,-1.9911,-2.0098,True,False,-12.02649326,-2.0044155433333333,-1.57798786,-0.26299797666666663,-2.0044155433333333,-0.26299797666666663,0.0,0.0,0.471436185,0.8013296850303022,False,6.85275107,6.85275107,31.07481,90.0,90.0,90.0,1459.2792064035514,
0.0248999999999997,2dm-3258,mp-1080285,mp-1080285,top-down,Ce(SbSe2)2,Ce1 Sb2 Se4,AB2C4,Ce-Sb-Se,3,mp-1080285_top-down-relax,12,C2/m,Ce|Sb|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0248999999999997,-2.5971,-2.622,False,False,-63.31743233,-4.522673737857143,-54.80778102,-3.9148415014285716,-4.522673737857143,-3.9148415014285716,1.9988128,1.9988128,0.23264832857142803,0.32028298267857114,False,9.1236559,10.574561678752584,23.707319,90.0,90.0,115.55621254182451,2063.4715052974857,
0.0,2dm-3259,mp-1014111,mp-1014111,top-down,Ni,Ni1,A,Ni,1,mp-1014111_top-down-relax,164,P-3m1,Ni,164,P-3m1,2/m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-20.64270477,-5.1606761925,-7.68840739,-1.9221018475,-5.1606761925,-1.9221018475,2.6337964,2.6337964,-0.0017653125000001157,0.6203978574999995,False,2.4091796600026005,4.174796761775887,22.024152,90.0,90.0,89.99841299244281,221.51529650518222,
0.0,2dm-3260,mp-1091368,mp-1091368,top-down,SrTa2O7,O7 Sr1 Ta2,AB2C7,O-Sr-Ta,3,mp-1091368_top-down-relax,123,P4/mmm,O|Sr|Ta,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-83.37763722,-8.337763722,-75.87813383,-7.587813382999999,-8.337763722,-7.587813382999999,1.9997757,1.9997757,0.09546671599999978,0.32346657162500136,False,3.95374208,3.95374208,28.042322,90.0,90.0,90.0,438.3597209234453,
1.1999,2dm-3261,mp-1095252,mp-1095252,top-down,SrFe2Se2O,Fe2 O1 Se2 Sr1,ABC2D2,Fe-O-Se-Sr,4,mp-1095252_top-down-relax,59,Pmmn,Fe|O|Se|Sr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.1999,-0.7025,-1.9024,True,False,-61.95978054,-5.163315045,-45.04145977,-3.7534549808333337,-5.163315045,-3.7534549808333337,16.0003637,16.0003637,0.33706303166666585,0.2327663975000016,True,4.36940361,9.91192514,26.551836,90.0,90.0,90.0,1149.938815220664,
0.0,2dm-3262,mp-1039263,mp-1039263,top-down,MgBi2,Bi2 Mg1,AB2,Bi-Mg,2,mp-1039263_top-down-relax,12,C2/m,Bi|Mg,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-18.79427197,-3.132378661666667,-7.61463303,-1.269105505,-3.132378661666667,-1.269105505,8e-07,8e-07,0.10161473833333345,0.10941024277777744,False,3.39186951,6.726065583812148,24.980012,90.0,90.0,75.39559670733617,551.4790740359791,
0.4925999999999999,2dm-3263,mp-1017565,mp-1017565,top-down,In2Se3,In2 Se3,A2B3,In-Se,2,mp-1017565_top-down-relax,164,P-3m1,In|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.4925999999999999,-2.2686,-2.7612,False,False,-18.33731652,-3.6674633040000004,-13.03466128,-2.606932256,-3.6674633040000004,-2.606932256,0.0,0.0,0.05117820800000006,0.048779290333332614,False,3.99922453,3.999223836049851,26.456756,90.0,90.0,120.0000056573201,366.453352132861,
0.0,2dm-3264,mp-1094400,mp-1094400,top-down,MgTi,Mg1 Ti1,AB,Mg-Ti,2,mp-1094400_top-down-relax,51,Pmma,Mg|Ti,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-53.91762,-4.493135,-30.62910841,-2.5524257008333335,-4.493135,-2.5524257008333335,-0.0082867,-0.0082867,0.04935680249999974,0.2575961566666667,False,4.24238801,4.2755356,27.55563,90.0,90.0,90.0,499.81727025475,
0.0,2dm-3265,mp-1071152,mp-1071152,top-down,CaC2,C2 Ca1,AB2,C-Ca,2,mp-1071152_top-down-relax,67,Cmme,C|Ca,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,0.0,,,False,True,-34.63201697,-5.772002828333334,-32.22264811,-5.370441351666667,-5.772002828333334,-5.370441351666667,-0.0001163,-0.0001163,0.08299295499999904,1.0514181799999989,False,4.42665739,4.523118184219892,23.148083,90.0,90.0,119.29700825874419,404.1965347325299,
0.0,2dm-3266,mp-1078508,mp-1078508,top-down,HoTe3,Ho1 Te3,AB3,Ho-Te,2,mp-1078508_top-down-relax,129,P4/nmm,Ho|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-35.21279991,-4.40159998875,-29.17603949,-3.64700493625,-4.40159998875,-3.64700493625,6.9e-06,6.9e-06,0.05728876000000005,0,False,4.34215924,4.34215924,29.088529,90.0,90.0,90.0,548.4452155736614,
1.5468000000000002,2dm-3267,mp-11641,mp-11641,top-down,Ag2SeO4,Ag2 O4 Se1,AB2C4,Ag-O-Se,3,mp-11641_top-down-relax,21,C222,Ag|O|Se,21,C222,222,orthorhombic,spglib,C 2 2,1.5468000000000002,-3.4669,-5.0137,False,False,-31.48442557,-4.497775081428571,-24.01949298,-3.4313561399999997,-4.497775081428571,-3.4313561399999997,-0.0,-0.0,0.20600321428571444,0,False,4.77460099,6.498341827401565,22.026553,90.0,90.0,111.55355027642418,635.6293870282681,
0.0,2dm-3268,mp-1025395,mp-1025395,top-down,HoTe3,Ho1 Te3,AB3,Ho-Te,2,mp-1025395_top-down-relax,51,Pmma,Ho|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-32.49438493,-4.06179811625,-26.47015847,-3.30876980875,-4.06179811625,-3.30876980875,-5.4e-06,-5.4e-06,0.046262996249999855,0.34552082249999927,False,4.02362693,4.60050623,30.431429,90.0,90.0,90.0,563.3076845060114,
0.2691000000000001,2dm-3269,mp-1029763,mp-1029763,top-down,ZnSiN2,N2 Si1 Zn1,ABC2,N-Si-Zn,3,mp-1029763_top-down-relax,53,Pmna,N|Si|Zn,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.2691000000000001,-1.3455,-1.6146,True,False,-97.19758763,-6.074849226875,-85.79852704,-5.36240794,-6.074849226875,-5.36240794,0.0,0.0,0.15129834437500023,0.5462301281249999,False,5.59048077,5.70765675,23.988225,90.0,90.0,90.0,765.4293641423183,
0.0,2dm-3270,mp-1018120,mp-1018120,top-down,TmSb2,Sb2 Tm1,AB2,Sb-Tm,2,mp-1018120_top-down-relax,21,C222,Sb|Tm,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-13.28173829,-4.427246096666667,-10.15004861,-3.383349536666667,-4.427246096666667,-3.383349536666667,4.3e-06,4.3e-06,0.0953686566666665,0.5253245783333336,False,3.3254227,3.4418885790578932,24.898708,90.0,90.0,118.88682817662811,249.52503772426084,
0.0,2dm-3271,mp-1072320,mp-1072320,top-down,HgSBr,Br1 Hg1 S1,ABC,Br-Hg-S,3,mp-1072320_top-down-relax,11,P2_1/m,Br|Hg|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,False,-13.00722514,-2.1678708566666667,-8.24883434,-1.3748057233333333,-2.1678708566666667,-1.3748057233333333,-0.0,-0.0,0.0925671050000001,0.11231578527777852,False,4.73912982,8.02149043,22.913021,90.0,90.0,90.0,871.0358468074035,
0.0,2dm-3272,mp-1021323,mp-1021323,top-down,LiC12,C12 Li1,AB12,C-Li,2,mp-1021323_top-down-relax,191,P6/mmm,C|Li,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-112.66541735,-8.666570565384616,-112.59906117,-8.661466243846153,-8.666570565384616,-8.661466243846153,7e-06,7e-06,0.038372265384616355,0,False,4.29691271,4.296913330816941,23.785746,90.0,90.0,120.00000299612098,380.329945108729,
0.0,2dm-3273,mp-1070135,mp-1070135,top-down,Er2Mg2Ru,Er2 Mg2 Ru1,AB2C2,Er-Mg-Ru,3,mp-1070135_top-down-relax,123,P4/mmm,Er|Mg|Ru,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-21.96703783,-4.393407566,-12.25473915,-2.45094783,-4.393407566,-2.45094783,1.45e-05,1.45e-05,0.21490233999999964,0.1912625517499995,False,3.33585223,3.33585223,28.360058,90.0,90.0,90.0,315.5881758660156,
0.0,2dm-3274,mp-1097832,mp-1097832,top-down,C,C1,A,C,1,mp-1097832_top-down-relax,123,P4/mmm,C,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-6.61907839,-6.61907839,-6.55505936,-6.55505936,-6.61907839,-6.55505936,1.5e-06,1.5e-06,0.030809370000000058,2.6051435924999993,False,1.63293774469592,1.6329375743199714,20.0,90.0,90.0,89.99150249504392,53.329707410273734,
0.0,2dm-3275,mp-1025470,mp-1025470,top-down,LuTe3,Lu1 Te3,AB3,Lu-Te,2,mp-1025470_top-down-relax,51,Pmma,Lu|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-31.97807886,-3.9972598575,-25.95443576,-3.24430447,-3.9972598575,-3.24430447,0.0014628,0.0014628,,0.3157949937500004,False,3.98343159,4.58666399,30.305883,90.0,90.0,90.0,553.7085518894896,
0.0,2dm-3276,mp-1025459,mp-1025459,top-down,HfTe3,Hf1 Te3,AB3,Hf-Te,2,mp-1025459_top-down-relax,59,Pmmn,Hf|Te,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-43.61367282,-5.4517091025,-37.88536214,-4.7356702675,-5.4517091025,-4.7356702675,4.8e-06,4.8e-06,0.08886194625000066,0.025549210000000322,False,3.96068184,5.94023566,26.856246,90.0,90.0,90.0,631.857199116608,
1.678,2dm-3277,mp-1017539,mp-1017539,top-down,ZnO,O1 Zn1,AB,O-Zn,2,mp-1017539_top-down-relax,187,P-6m2,O|Zn,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.678,-2.8377,-4.5157,True,False,-8.63766869,-4.318834345,-5.6433292,-2.8216646,-4.318834345,-2.8216646,5.85e-05,5.85e-05,0.05978716750000013,0.23146734250000023,False,3.28168038,3.281680184121536,20.634921,90.0,90.0,120.00000197447868,192.45356874516142,
2.0793,2dm-3278,mp-1091375,mp-1091375,top-down,PbS,Pb1 S1,AB,Pb-S,2,mp-1091375_top-down-relax,31,Pmn2_1,Pb|S,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.0793,-0.8358,-2.9151,False,False,-17.31713713,-4.3292842825,-12.89830817,-3.2245770425,-4.3292842825,-3.2245770425,-0.0,-0.0,0.2736421550000001,0.12828554250000046,False,3.92226068,5.95462898,22.166363,90.0,90.0,90.0,517.7088653353492,
0.0,2dm-3279,mp-1245,mp-1245,top-down,Sr2N,N1 Sr2,AB2,N-Sr,2,mp-1245_top-down-relax,164,P-3m1,N|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-12.72816321,-4.24272107,-10.07114132,-3.3570471066666667,-4.24272107,-3.3570471066666667,0.000445,0.000445,0.23844105999999954,0.08364314604166623,False,3.83690457,3.8369043390917734,22.747798,90.0,90.0,59.9999979230183,290.02267572908323,
0.0,2dm-3280,mp-1077470,mp-1077470,top-down,CaNiGe,Ca1 Ge1 Ni1,ABC,Ca-Ge-Ni,3,mp-1077470_top-down-relax,129,P4/nmm,Ca|Ge|Ni,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-27.08460747,-4.514101245,-12.63012643,-2.1050210716666666,-4.514101245,-2.1050210716666666,-0.0013437,-0.0013437,0.2148334833333334,0.16084591099999912,False,4.05273375,4.05273375,24.276417,90.0,90.0,90.0,398.7316730748966,
0.0,2dm-3281,mp-1064405,mp-1064405,top-down,ZnBi,Bi1 Zn1,AB,Bi-Zn,2,mp-1064405_top-down-relax,156,P3m1,Bi|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-3.94195053,-1.970975265,0.47434656,0.23717328,-1.970975265,0.23717328,0.802422,0.802422,0.5093537775,0.614560615,False,4.630187792167901,4.630187907869027,20.274504,90.0,90.0,120.06033163287977,376.1956290419699,
0.0,2dm-3282,mp-1094753,mp-1094753,top-down,MgSn,Mg1 Sn1,AB,Mg-Sn,2,mp-1094753_top-down-relax,164,P-3m1,Mg|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-10.92376864,-2.73094216,-2.52143827,-0.6303595675,-2.73094216,-0.6303595675,-1.46e-05,-1.46e-05,0.11415852999999998,0.21462213375000028,False,3.2946667,3.294667214158417,27.549778,90.0,90.0,120.00000450332526,258.98329747197187,
0.0,2dm-3283,mp-1094550,mp-1094550,top-down,MgSb,Mg1 Sb1,AB,Mg-Sb,2,mp-1094550_top-down-relax,25,Pmm2,Mg|Sb,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-16.72522421,-2.7875373683333335,-9.46105599,-1.576842665,-2.7875373683333335,-1.576842665,-2.1e-06,-2.1e-06,0.26162788000000003,0.38102922250000004,False,3.71103997,5.13013901,26.78099,90.0,90.0,90.0,509.86052934718816,
0.03100000000000014,2dm-3284,mp-1080198,mp-1080198,top-down,Pb3N2,N2 Pb3,A2B3,N-Pb,2,mp-1080198_top-down-relax,59,Pmmn,N|Pb,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.03100000000000014,-1.7082,-1.7392,False,False,-50.33488537,-5.033488537,-37.13264162,-3.713264162,-5.033488537,-3.713264162,6.3e-06,6.3e-06,0.11034048949999953,0.3765364820480004,False,3.59342943,11.4947233,23.067883,90.0,90.0,90.0,952.8299106012289,
0.0,2dm-3285,mp-1017549,mp-1017549,top-down,Ca(BH)2,B2 Ca1 H2,AB2C2,B-Ca-H,3,mp-1017549_top-down-relax,164,P-3m1,B|Ca|H,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.07877142,-3.0157542840000002,-14.13442581,-2.826885162,-3.0157542840000002,-2.826885162,5.5e-06,5.5e-06,1.5966247679999999,1.8604370080500003,False,3.51058536,3.510585637591391,23.683521,90.0,90.0,120.00000715881635,252.77608217792596,
0.0,2dm-3286,mp-1094007,mp-1094007,top-down,Zn(GaS2)2,Ga2 S4 Zn1,AB2C4,Ga-S-Zn,3,mp-1094007_top-down-relax,156,P3m1,Ga|S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-27.84727236,-3.978181765714286,-20.54863568,-2.935519382857143,-3.978181765714286,-2.935519382857143,2.8e-06,2.8e-06,0.0614255264285708,0.1605567442857163,False,3.72338026,3.723380145871187,29.128366,90.0,90.0,119.99999212962938,349.7208776623166,
1.3516,2dm-3287,mp-1115,mp-1115,top-down,PtSe2,Pt1 Se2,AB2,Pt-Se,2,mp-1115_top-down-relax,164,P-3m1,Pt|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.3516,-2.0911,-3.4427,False,False,-14.20100141,-4.733667136666667,-11.92202734,-3.974009113333333,-4.733667136666667,-3.974009113333333,0.0,0.0,0.08873246333333329,0,False,3.73579098,3.7357905774624043,22.613389,90.0,90.0,119.9999948866775,273.3136985844201,
1.5795,2dm-3288,mp-1096793,mp-1096793,top-down,Al2Zn2S5,Al2 S5 Zn2,A2B2C5,Al-S-Zn,3,mp-1096793_top-down-relax,187,P-6m2,Al|S|Zn,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.5795,1.0086,-0.5709,False,False,-38.00709389,-4.223010432222222,-32.70104937,-3.63344993,-4.223010432222222,-3.63344993,-0.0,-0.0,0.02634520666666651,0.15582050611111153,False,3.67430822,3.674308929119923,31.887533,90.0,90.0,120.00000261878785,372.82308333617107,
1.2458,2dm-3289,mp-1006591,mp-1006591,top-down,Mg(InSe2)2,In2 Mg1 Se4,AB2C4,In-Mg-Se,3,mp-1006591_top-down-relax,2,P-1,In|Mg|Se,2,P-1,-1,triclinic,spglib,-P 1,1.2458,-0.8767,-2.1225,False,False,-105.06130943,-3.7521896225,-75.97082987,-2.7132439239285717,-3.7521896225,-2.7132439239285717,0.0,0.0,0.03748406142857075,0,False,7.117041640899883,8.210472923650903,30.275164,90.0,90.0,90.03421896639152,1769.107024749501,
0.0,2dm-3290,mp-1416,mp-1416,top-down,NbF4,F4 Nb1,AB4,F-Nb,2,mp-1416_top-down-relax,123,P4/mmm,F|Nb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-31.7633629,-6.35267258,-26.19607197,-5.239214393999999,-6.35267258,-5.239214393999999,0.8186033,0.8186033,0.09740790600000082,0.08314136296666597,False,4.15895556,4.15895556,23.812503,90.0,90.0,90.0,411.88275341391665,
0.0,2dm-3291,mp-1038788,mp-1038788,top-down,CeMg,Ce1 Mg1,AB,Ce-Mg,2,mp-1038788_top-down-relax,59,Pmmn,Ce|Mg,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-13.15208245,-3.2880206125,-5.86351867,-1.4658796675,-3.2880206125,-1.4658796675,0.5585784,0.5585784,0.46786675,0.4900453241666667,False,3.04382308,5.07947257,25.269087,90.0,90.0,90.0,390.6857544399125,
0.0,2dm-3292,mp-1080689,mp-1080689,top-down,LuTe3,Lu1 Te3,AB3,Lu-Te,2,mp-1080689_top-down-relax,129,P4/nmm,Lu|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-34.4625082,-4.307813525,-28.4166382,-3.552079775,-4.307813525,-3.552079775,6.1e-06,6.1e-06,,0,False,4.32468109,4.32367575,28.948329,90.0,90.0,90.0,541.2908727415745,
0.7019,2dm-3293,mp-1080184,mp-1080184,top-down,LaIO3,I1 La1 O3,ABC3,I-La-O,3,mp-1080184_top-down-relax,11,P2_1/m,I|La|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.7019,-0.0539,-0.7558,True,False,-60.94285398,-6.094285398,-55.51241807,-5.551241807,-6.094285398,-5.551241807,0.0,0.0,0.026786123999999134,0.08384670829629659,False,4.15338965,4.31589062,26.999725,90.0,90.0,90.0,483.9856071210386,
0.0,2dm-3294,mp-1080466,mp-1080466,top-down,Nb2PdS6,Nb2 Pd1 S6,AB2C6,Nb-Pd-S,3,mp-1080466_top-down-relax,12,C2/m,Nb|Pd|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-57.30378056,-6.367086728888889,-51.23282721,-5.692536356666667,-6.367086728888889,-5.692536356666667,1.8e-06,1.8e-06,0.08685501444444377,0,False,3.29324857,9.304756362108602,23.643784,90.0,90.0,100.19307984667189,713.0785263965535,
0.0,2dm-3295,mp-1071623,mp-1071623,top-down,CuSnAu,Au1 Cu1 Sn1,ABC,Au-Cu-Sn,3,mp-1071623_top-down-relax,123,P4/mmm,Au|Cu|Sn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-20.98691588,-3.4978193133333337,-6.43328354,-1.0722139233333332,-3.4978193133333337,-1.0722139233333332,1e-07,1e-07,0.388065866666667,0.4182191216666662,False,3.21699875,3.21699875,28.928377,90.0,90.0,90.0,299.3821155421262,
0.0,2dm-3296,mp-1094241,mp-1094241,top-down,MgSn2,Mg1 Sn2,AB2,Mg-Sn,2,mp-1094241_top-down-relax,187,P-6m2,Mg|Sn,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-9.37447467,-3.1248248899999997,-2.87068014,-0.95689338,-3.1248248899999997,-0.95689338,-1.29e-05,-1.29e-05,0.14047200000000004,0.17535045416666728,False,3.32604387,3.3260438020964562,24.89452,90.0,90.0,120.00000057588954,238.50106551512647,
0.0,2dm-3297,mp-1018020,mp-1018020,top-down,NiAgSe2,Ag1 Ni1 Se2,ABC2,Ag-Ni-Se,3,mp-1018020_top-down-relax,156,P3m1,Ag|Ni|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-15.35452824,-3.83863206,-9.44364075,-2.3609101875,-3.83863206,-2.3609101875,-9.3e-06,-9.3e-06,0.2516843325,0.2501571181250002,False,3.38461439,3.3846146786972606,25.052195,90.0,90.0,60.00000291933548,248.53917826324877,
0.5146999999999995,2dm-3298,mp-1084760,mp-1084760,top-down,CaBO3,B1 Ca1 O3,ABC3,B-Ca-O,3,mp-1084760_top-down-relax,11,P2_1/m,B|Ca|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.5146999999999995,-4.4427,-4.9574,False,False,-70.42893348,-7.042893348,-64.70335831,-6.470335831,-7.042893348,-6.470335831,2.0309276,2.0309276,0.11987170099999922,0.16533012762499766,False,3.53983509,5.35334539,24.308612,90.0,90.0,90.0,460.64722166232303,
0.0,2dm-3299,mp-1018808,mp-1018808,top-down,MgCoGe,Co1 Ge1 Mg1,ABC,Co-Ge-Mg,3,mp-1018808_top-down-relax,129,P4/nmm,Co|Ge|Mg,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-26.90162095,-4.483603491666667,-14.40757702,-2.4012628366666666,-4.483603491666667,-2.4012628366666666,-0.0002042,-0.0002042,0.288943465,0.1767930131818174,False,3.8217253,3.8217253,23.964521,90.0,90.0,90.0,350.0158309235744,
0.0,2dm-3300,mp-1094145,mp-1094145,top-down,Mg2Fe,Fe1 Mg2,AB2,Fe-Mg,2,mp-1094145_top-down-relax,51,Pmma,Fe|Mg,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-21.00554678,-3.5009244633333334,-7.83789356,-1.3063155933333335,-3.5009244633333334,-1.3063155933333335,4.5369054,4.5369054,0.23055680583333316,0.3885757999999999,False,2.99038714,4.57885485,26.375622,90.0,90.0,90.0,361.14948765606096,
0.0,2dm-3301,mp-1019563,mp-1019563,top-down,Ca2SiO4,Ca2 O4 Si1,AB2C4,Ca-O-Si,3,mp-1019563_top-down-relax,156,P3m1,Ca|O|Si,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-43.0596268,-6.151375257142857,-37.42080301,-5.345829001428571,-6.151375257142857,-5.345829001428571,-0.0279447,-0.0279447,1.2418711971428573,1.1076651985714294,False,6.319559068511086,6.319559141376996,25.742351,90.0,90.0,119.65854029844135,893.3804593734493,
2.6894000000000005,2dm-3302,mp-12307,mp-12307,top-down,Tl2Ge2S5,Ge2 S5 Tl2,A2B2C5,Ge-S-Tl,3,mp-12307_top-down-relax,5,C2,Ge|S|Tl,5,C2,2,monoclinic,spglib,C 2y,2.6894000000000005,-1.9438,-4.6332,False,False,-75.36908578,-4.187171432222223,-55.50321403,-3.0835118905555556,-4.187171432222223,-3.0835118905555556,0.0,0.0,0.2004679155555551,0.0485536114583347,False,10.463080203936252,10.463080083701087,25.224806,90.0,90.0,89.84763363552709,2761.5022599264435,
0.0,2dm-3303,mp-1025402,mp-1025402,top-down,SrCu,Cu1 Sr1,AB,Cu-Sr,2,mp-1025402_top-down-relax,191,P6/mmm,Cu|Sr,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-11.42535978,-2.856339945,-1.95968106,-0.489920265,-2.856339945,-0.489920265,-0.0085644,-0.0085644,0.18026045499999993,0.07556288099999975,False,4.28495645,4.284956603549132,24.000798,90.0,90.0,119.99999873740573,381.6358453055925,
2.5044000000000004,2dm-3304,mp-1029776,mp-1029776,top-down,Li2GeN2,Ge1 Li2 N2,AB2C2,Ge-Li-N,3,mp-1029776_top-down-relax,14,P2_1/c,Ge|Li|N,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.5044000000000004,-0.3044,-2.8088,False,False,-106.8612101,-5.3430605049999995,-91.44507504,-4.572253752,-5.3430605049999995,-4.572253752,-0.0,-0.0,0.14649452799999985,0.10294741849999944,False,5.77535345,6.54662802,24.9961,90.0,90.0,90.0,945.0798125755291,
0.0,2dm-3305,mp-1077156,mp-1077156,top-down,NdGe5,Ge5 Nd1,AB5,Ge-Nd,2,mp-1077156_top-down-relax,47,Pmmm,Ge|Nd,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-27.06696837,-4.511161395,-13.3094591,-2.218243183333333,-4.511161395,-2.218243183333333,-4e-07,-4e-07,0.4669402483333336,0.4683915060416668,False,3.52794523,6.54062472,23.414028,90.0,90.0,90.0,540.2778949221636,
0.0,2dm-3306,mp-1095679,mp-1095679,top-down,Cu2BrO3,Br1 Cu2 O3,AB2C3,Br-Cu-O,3,mp-1095679_top-down-relax,11,P2_1/m,Br|Cu|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-51.6560749,-4.304672908333333,-34.45225622,-2.8710213516666667,-4.304672908333333,-2.8710213516666667,1.9989509,1.9989509,0.17624108916666703,0.15231214166666618,False,5.32376954,5.81826275,24.398363,90.0,90.0,90.0,755.7414898793289,
6.0073,2dm-3307,mp-1020658,mp-1020658,top-down,NaB(SO4)2,B1 Na1 O8 S2,ABC2D8,B-Na-O-S,4,mp-1020658_top-down-relax,13,P2/c,B|Na|O|S,13,P2/c,2/m,monoclinic,spglib,-P 2yc,6.0073,0.8957,-5.1116,True,False,-150.39208869,-6.266337028750001,-136.92430458,-5.7051793575000005,-6.266337028750001,-5.7051793575000005,-0.0,-0.0,0.055210887916666174,0.007767816157405072,False,5.430504046792777,7.827708829687061,26.656665,90.0,90.0,106.01950895487057,1089.1302630053679,
0.0,2dm-3308,mp-1025100,mp-1025100,top-down,LaGe5,Ge5 La1,AB5,Ge-La,2,mp-1025100_top-down-relax,47,Pmmm,Ge|La,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-27.34994511,-4.558324185,-13.86262409,-2.3104373483333336,-4.558324185,-2.3104373483333336,-4.43e-05,-4.43e-05,0.4969339916666664,0.46377091090277744,False,3.55603376,6.70400126,23.460598,90.0,90.0,90.0,559.2925579008689,
0.0,2dm-3309,mp-1080586,mp-1080586,top-down,Sn4Ir,Ir1 Sn4,AB4,Ir-Sn,2,mp-1080586_top-down-relax,50,Pban,Ir|Sn,50,Pban,mmm,orthorhombic,spglib,P 2 2 -1ab,0.0,,,False,,,,-27.30321613,-2.730321613,,-2.730321613,-6.22e-05,-6.22e-05,0.30130629399999975,,False,6.45003908,6.60529201,22.880295,90.0,90.0,90.0,974.8010480877747,
0.0,2dm-3310,mp-1016605,mp-1016605,top-down,HfMg6Nb,Hf1 Mg6 Nb1,ABC6,Hf-Mg-Nb,3,mp-1016605_top-down-relax,25,Pmm2,Hf|Mg|Nb,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-25.2281313,-3.1535164125,-10.32751949,-1.29093993625,-3.1535164125,-1.29093993625,-8.99e-05,-8.99e-05,0.41488256874999996,0.568348235357143,False,4.80627818,6.14122068,23.964876,90.0,90.0,90.0,707.3572243095664,
1.9078,2dm-3311,mp-10796,mp-10796,top-down,HgSeO4,Hg1 O4 Se1,ABC4,Hg-O-Se,3,mp-10796_top-down-relax,31,Pmn2_1,Hg|O|Se,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.9078,-3.9978,-5.9056,False,False,-52.84879887,-4.4040665725000006,-43.54856338,-3.629046948333333,-4.4040665725000006,-3.629046948333333,-0.0,-0.0,,0,False,5.18717829,6.65123707,23.668613,90.0,90.0,90.0,816.5944273136938,
1.573,2dm-3312,mp-11,mp-11,top-down,As,As1,A,As,1,mp-11_top-down-relax,164,P-3m1,As,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.573,-2.0583,-3.6313,False,False,-9.2917191,-4.64585955,-8.65877132,-4.32938566,-4.64585955,-4.32938566,0.0,0.0,0.1557424850000002,0,False,3.60614826,3.6061478936945988,21.287882,90.0,90.0,59.999996639825746,239.74534474595188,
1.4918999999999998,2dm-3313,mp-1079538,mp-1079538,top-down,V2H2O5,H2 O5 V2,A2B2C5,H-O-V,3,mp-1079538_top-down-relax,12,C2/m,H|O|V,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.4918999999999998,-2.3102,-3.8021,False,False,-60.55594018,-6.728437797777778,-53.57493111,-5.952770123333334,-6.728437797777778,-5.952770123333334,1.9996638,1.9996638,0.129288585555555,0.1085688691666773,True,3.0656266,6.087502454036548,25.42458,90.0,90.0,104.58386453948677,459.1862644525904,
0.0,2dm-3314,mp-1078645,mp-1078645,top-down,YCoGe2,Co1 Ge2 Y1,ABC2,Co-Ge-Y,3,mp-1078645_top-down-relax,129,P4/nmm,Co|Ge|Y,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-48.12058056,-6.01507257,-31.26541581,-3.90817697625,-6.01507257,-3.90817697625,-1e-05,-1e-05,0.35826037999999993,0.313098317083333,False,4.11495436,4.11257782,26.689209,90.0,90.0,90.0,451.6633529856223,
0.0233000000000001,2dm-3315,mp-1078595,mp-1078595,top-down,H4W,H4 W1,AB4,H-W,2,mp-1078595_top-down-relax,129,P4/nmm,H|W,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0233000000000001,-1.3328,-1.3561,False,False,-51.66940796,-5.1669407960000004,-48.49062721,-4.849062721,-5.1669407960000004,-4.849062721,0.0,0.0,0.025256671000000175,0.016773757103999642,False,3.10121735,3.10121735,25.376457,90.0,90.0,90.0,244.05931996197216,
0.0,2dm-3316,mp-1079795,mp-1079795,top-down,Ga2Fe2S5,Fe2 Ga2 S5,A2B2C5,Fe-Ga-S,3,mp-1079795_top-down-relax,164,P-3m1,Fe|Ga|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-47.38608743,-5.265120825555556,-36.82453602,-4.091615113333333,-5.265120825555556,-4.091615113333333,7.4361138,7.4361138,0.02673008333333371,0.17860515388888842,False,3.6123395665220075,3.613157294396209,31.911025,90.0,90.0,119.99268816762587,360.7271379031778,
1.8820999999999999,2dm-3317,mp-1095429,mp-1095429,top-down,KUClO3,Cl1 K1 O3 U1,ABCD3,Cl-K-O-U,4,mp-1095429_top-down-relax,11,P2_1/m,Cl|K|O|U,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.8820999999999999,-2.6534,-4.5355,False,False,-90.32373893,-7.526978244166667,-80.33520583,-6.694600485833334,-7.526978244166667,-6.694600485833334,0.0,0.0,0.05402213666666622,0.035682909166665944,False,4.0889532,6.94230403,27.106232,90.0,90.0,90.0,769.4580014217314,
0.8786,2dm-3318,mp-13829,mp-13829,top-down,TlCu3S2,Cu3 S2 Tl1,AB2C3,Cu-S-Tl,3,mp-13829_top-down-relax,12,C2/m,Cu|S|Tl,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.8786,0.014,-0.8646,False,False,-48.07398477,-4.0061653975,-23.45179413,-1.9543161775,-4.0061653975,-1.9543161775,0.0,0.0,,0.026337875833332802,False,3.83390337,7.420351969873287,27.03024,90.0,90.0,104.97141416239323,742.8777462047999,
0.0,2dm-3319,mp-1025457,mp-1025457,top-down,HfAl5Ni2,Al5 Hf1 Ni2,AB2C5,Al-Hf-Ni,3,mp-1025457_top-down-relax,123,P4/mmm,Al|Hf|Ni,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-39.67292203,-4.95911525375,-28.87011077,-3.60876384625,-4.95911525375,-3.60876384625,-0.0,-0.0,0.62616411125,0.6206889787499996,False,4.12376605,4.12376605,26.980306,90.0,90.0,90.0,458.8121484864868,
0.0,2dm-3320,mp-1094176,mp-1094176,top-down,LaMg2,La1 Mg2,AB2,La-Mg,2,mp-1094176_top-down-relax,12,C2/m,La|Mg,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-14.51024242,-2.4183737366666667,-4.51296914,-0.7521615233333333,-2.4183737366666667,-0.7521615233333333,-5.6e-06,-5.6e-06,0.3317019800000002,0.4271700075,False,3.30455639,6.240923368386779,26.035298,90.0,90.0,74.64796132366389,517.7791459567786,
0.0,2dm-3321,mp-1029479,mp-1029479,top-down,Ca(InN)2,Ca1 In2 N2,AB2C2,Ca-In-N,3,mp-1029479_top-down-relax,164,P-3m1,Ca|In|N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-24.25845904,-4.851691808,-18.22042944,-3.644085888,-4.851691808,-3.644085888,-0.002144,-0.002144,0.3137326039999997,0.27401598400000093,False,3.42489161,3.426018826553829,25.268015,90.0,90.0,119.98912637795954,256.7946134279988,
0.0,2dm-3322,mp-1096985,mp-1096985,top-down,GaCuS2,Cu1 Ga1 S2,ABC2,Cu-Ga-S,3,mp-1096985_top-down-relax,156,P3m1,Cu|Ga|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-14.32598449,-3.5814961225,-8.60276918,-2.150692295,-3.5814961225,-2.150692295,-2e-06,-2e-06,0.6868455125000001,0.8457862812500001,False,3.3655897,3.365589458452313,24.770756,90.0,90.0,59.99999762587405,242.99212070576633,
0.891,2dm-3323,mp-1064272,mp-1064272,top-down,NaN3,N3 Na1,AB3,N-Na,2,mp-1064272_top-down-relax,10,P2/m,N|Na,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.891,-2.106,-2.997,False,False,-22.90048043,-5.7251201075,-20.38976592,-5.09744148,-5.7251201075,-5.09744148,1.9982335,1.9982335,0.06795880750000016,0.9564922949999994,False,4.681581716362308,6.676033733291295,20.0,90.0,90.0,109.76280741084263,588.2705545478804,
3.8827999999999996,2dm-3324,mp-11009,mp-11009,top-down,CaC2(SN)2,C2 Ca1 N2 S2,AB2C2D2,C-Ca-N-S,4,mp-11009_top-down-relax,13,P2/c,C|Ca|N|S,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.8827999999999996,-0.6588,-4.5416,False,False,-96.60115816,-6.900082725714285,-92.93715744,-6.638368388571428,-6.900082725714285,-6.638368388571428,-0.0,-0.0,0.07557684785714347,0.0787240776618372,False,5.56617926,7.24391611,24.038687,90.0,90.0,90.0,969.2623507399321,
0.0,2dm-3325,mp-1078268,mp-1078268,top-down,Pr2BC,B1 C1 Pr2,ABC2,B-C-Pr,3,mp-1078268_top-down-relax,12,C2/m,B|C|Pr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-51.5181577,-6.4397697125,-46.03030423,-5.75378802875,-6.4397697125,-5.75378802875,1.3958589,1.3958589,0.2559942837499998,0.18329354662499941,False,3.64689817,7.41129842996102,23.476769,90.0,90.0,104.24308917351739,615.0307373383649,
3.2590000000000003,2dm-3326,mp-1020623,mp-1020623,top-down,ZnSiO3,O3 Si1 Zn1,ABC3,O-Si-Zn,3,mp-1020623_top-down-relax,162,P-31m,O|Si|Zn,162,P-31m,-3m,trigonal,spglib,-P 3 2,3.2590000000000003,-0.7553,-4.0143,False,False,-63.22355295,-6.3223552949999995,-55.31596841,-5.531596841000001,-6.3223552949999995,-5.531596841000001,0.0,0.0,0.19412591499999898,0.263274403833333,False,4.839915800000001,4.839915532580314,23.65702,90.0,90.0,59.99999814411849,479.9171271531819,
0.0,2dm-3327,mp-1079754,mp-1079754,top-down,NiPSe3,Ni1 P1 Se3,ABC3,Ni-P-Se,3,mp-1079754_top-down-relax,162,P-31m,Ni|P|Se,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-44.50424824,-4.450424824000001,-36.30692195,-3.6306921950000004,-4.450424824000001,-3.6306921950000004,1.9508881,1.9508881,0.0742909079999996,0.0642684705624994,False,6.15808687,6.162031541979071,23.061818,90.0,90.0,60.02117404175139,758.030226259323,
0.0,2dm-3328,mp-1087539,mp-1087539,top-down,ErFeGe2,Er1 Fe1 Ge2,ABC2,Er-Fe-Ge,3,mp-1087539_top-down-relax,129,P4/nmm,Er|Fe|Ge,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-45.55432297,-5.69429037125,-26.41176662,-3.3014708275,-5.69429037125,-3.3014708275,2.0183307,2.0183307,0.34749807374999975,0.3925046950000004,False,4.1098705,4.10903675,26.798807,90.0,90.0,90.0,452.56777219861124,
0.6493,2dm-3329,mp-13542,mp-13542,top-down,ZrGeTe4,Ge1 Te4 Zr1,ABC4,Ge-Te-Zr,3,mp-13542_top-down-relax,31,Pmn2_1,Ge|Te|Zr,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.6493,-1.2707,-1.92,False,False,-57.53955751,-4.794963125833333,-45.62717732,-3.8022647766666666,-4.794963125833333,-3.8022647766666666,0.0,0.0,0.09365612333333351,0.003051951666666497,False,4.0227846,11.13653328,27.551831,90.0,90.0,90.0,1234.3185731438734,
0.9309000000000001,2dm-3330,mp-1080459,mp-1080459,top-down,GeTe,Ge1 Te1,AB,Ge-Te,2,mp-1080459_top-down-relax,31,Pmn2_1,Ge|Te,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.9309000000000001,-1.0289,-1.9598,False,,-15.65749022,-3.914372555,-9.88591284,-2.47147821,-3.914372555,-2.47147821,0.0,0.0,0.12396632250000028,0.059211349999999996,False,4.23944917,4.42988586,23.02727,90.0,90.0,90.0,432.45848456922573,
0.0,2dm-3331,mp-1094344,mp-1094344,top-down,Mg2Ti,Mg2 Ti1,AB2,Mg-Ti,2,mp-1094344_top-down-relax,51,Pmma,Mg|Ti,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-19.72185476,-3.2869757933333332,-8.18880757,-1.3648012616666667,-3.2869757933333332,-1.3648012616666667,1.0695728,1.0695728,0.2843119425,0.41495663111111103,False,2.98554715,4.94185933,27.061876,90.0,90.0,90.0,399.275087071604,
0.0,2dm-3332,mp-1018631,mp-1018631,top-down,Dy(CuS)2,Cu2 Dy1 S2,AB2C2,Cu-Dy-S,3,mp-1018631_top-down-relax,164,P-3m1,Cu|Dy|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-24.93097885,-4.98619577,-16.2254434,-3.24508868,-4.98619577,-3.24508868,6e-07,6e-07,0.10921145800000032,0.3267375829999999,False,3.88739159,3.8872158970390007,24.315159,90.0,90.0,120.00149505185735,318.19852014349226,
0.0,2dm-3333,mp-1096941,mp-1096941,top-down,CuS,Cu1 S1,AB,Cu-S,2,mp-1096941_top-down-relax,156,P3m1,Cu|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-8.01031057,-4.005155285,-4.43017149,-2.215085745,-4.005155285,-2.215085745,0.1025172,0.1025172,0.3009754149999999,0.30658459916666736,False,3.66651999,3.6665203385855714,20.492495,90.0,90.0,120.00000630406062,238.5797600430435,
1.1182999999999996,2dm-3334,mp-1080337,mp-1080337,top-down,CeSe2,Ce1 Se2,AB2,Ce-Se,2,mp-1080337_top-down-relax,164,P-3m1,Ce|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.1182999999999996,-3.1036,-4.2219,False,False,-17.52861483,-5.8428716099999995,-198.45326698,-5.088545307179487,-5.8428716099999995,-5.088545307179487,0.0,0.0,0.10328299282051301,0.09118079458333384,False,4.24160854,4.241608379198894,22.8738,90.0,90.0,60.00000609776426,356.39379240889923,
2.3617,2dm-3335,mp-1024076,mp-1024076,top-down,Na2ZnS2,Na2 S2 Zn1,AB2C2,Na-S-Zn,3,mp-1024076_top-down-relax,29,Pca2_1,Na|S|Zn,29,Pca2_1,mm2,orthorhombic,spglib,P 2c -2ac,2.3617,-0.6811,-3.0428,True,False,-66.20742787,-3.3103713935,-42.12127962,-2.106063981,-3.3103713935,-2.106063981,-0.0,-0.0,0.12653896474999993,0.10938037949999968,False,6.6716361,6.69728828,27.548339,90.0,90.0,90.0,1230.9113091028044,
0.6866999999999999,2dm-3336,mp-1095280,mp-1095280,top-down,SrFe2S2O,Fe2 O1 S2 Sr1,ABC2D2,Fe-O-S-Sr,4,mp-1095280_top-down-relax,59,Pmmn,Fe|O|S|Sr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.6866999999999999,-0.4309,-1.1176,True,False,-64.92707902,-5.410589918333333,-49.0078133,-4.083984441666667,-5.410589918333333,-4.083984441666667,15.9995051,15.9995051,0.38156767583333373,0.30500930500000134,True,4.45424102,9.32995305,26.605078,90.0,90.0,90.0,1105.6500959045754,
1.1143,2dm-3337,mp-1094008,mp-1094008,top-down,Zn(GaS2)2,Ga2 S4 Zn1,AB2C4,Ga-S-Zn,3,mp-1094008_top-down-relax,164,P-3m1,Ga|S|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.1143,-0.6648,-1.7791,False,False,-28.37179983,-4.053114261428571,-21.10601101,-3.01514443,-4.053114261428571,-3.01514443,-0.0,-0.0,0.03309815000000027,0.08562424857143114,False,3.70358603,3.7035856637842537,29.037868,90.0,90.0,60.000005571524014,344.9373434939425,
1.8758,2dm-3338,mp-1379,mp-1379,top-down,SnS,S1 Sn1,AB,S-Sn,2,mp-1379_top-down-relax,59,Pmmn,S|Sn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.8758,-0.9914,-2.8672,False,False,-17.76226954,-4.440567385,-13.13711777,-3.2842794425,-4.440567385,-3.2842794425,0.0,0.0,0.08685849000000001,0.07192011250000085,False,3.75776107,5.7843064,22.22502,90.0,90.0,90.0,483.083954988555,
0.0,2dm-3339,mp-1071473,mp-1071473,top-down,TbGe5,Ge5 Tb1,AB5,Ge-Tb,2,mp-1071473_top-down-relax,47,Pmmm,Ge|Tb,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-26.93928324,-4.489880540000001,-12.81753503,-2.136255838333333,-4.489880540000001,-2.136255838333333,-2e-06,-2e-06,,0.4550972277777765,False,3.3076804,6.31658872,23.326436,90.0,90.0,90.0,487.3652153375457,
5.1483,2dm-3340,mp-10476,mp-10476,top-down,NaEr(SO4)2,Er1 Na1 O8 S2,ABC2D8,Er-Na-O-S,4,mp-10476_top-down-relax,11,P2_1/m,Er|Na|O|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,5.1483,0.1192,-5.0291,True,False,-155.96798839,-6.498666182916666,-139.45070888,-5.810446203333334,-6.498666182916666,-5.810446203333334,-0.0,-0.0,0.09161823624999954,0.05604323437500014,False,4.74795676,6.75069363,30.718088,90.0,90.0,90.0,984.5762012784188,
0.0,2dm-3341,mp-1094736,mp-1094736,top-down,MgSn,Mg1 Sn1,AB,Mg-Sn,2,mp-1094736_top-down-relax,47,Pmmm,Mg|Sn,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-4.90470651,-2.452353255,-0.684056,-0.342028,-2.452353255,-0.342028,2.2e-06,2.2e-06,0.4874701,0.4932110387500006,False,3.16617825,4.81904765,20.0,90.0,90.0,90.0,305.15927710287224,
0.0,2dm-3342,mp-1008902,mp-1008902,top-down,LuSb2,Lu1 Sb2,AB2,Lu-Sb,2,mp-1008902_top-down-relax,21,C222,Lu|Sb,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-13.31586267,-4.43862089,-10.24867798,-3.416225993333333,-4.43862089,-3.416225993333333,-1.4e-06,-1.4e-06,0.09073039333333366,0.4985365883333328,False,3.32558668,3.4422066737198143,25.031709,90.0,90.0,118.8854747454772,250.89674626714861,
0.0,2dm-3343,mp-1013900,mp-1013900,top-down,TiSCl,Cl1 S1 Ti1,ABC,Cl-S-Ti,3,mp-1013900_top-down-relax,59,Pmmn,Cl|S|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-36.72486205,-6.120810341666666,-32.33480974,-5.389134956666666,-6.120810341666666,-5.389134956666666,2.35e-05,2.35e-05,0.06071991333333404,0,False,3.431484350606,4.821596708870506,25.083467,90.0,90.0,90.0255229402803,415.0117811265139,
0.0,2dm-3344,mp-1094406,mp-1094406,top-down,YMg2,Mg2 Y1,AB2,Mg-Y,2,mp-1094406_top-down-relax,187,P-6m2,Mg|Y,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-8.63843393,-2.8794779766666667,-3.1340187,-1.0446729,-2.8794779766666667,-1.0446729,0.7087176,0.7087176,0.32184012166666687,0.43773300166666695,False,3.37404715,3.374047883887505,25.717573,90.0,90.0,119.99999290288524,253.5496602901679,
0.0,2dm-3345,mp-1018159,mp-1018159,top-down,ErSb2,Er1 Sb2,AB2,Er-Sb,2,mp-1018159_top-down-relax,21,C222,Er|Sb,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-13.38166657,-4.460555523333333,-10.26556579,-3.4218552633333332,-4.460555523333333,-3.4218552633333332,-1.9e-06,-1.9e-06,0.0932067166666668,0.5400778749999997,False,3.32397454,3.4622746413965024,24.897091,90.0,90.0,118.6872105724771,251.35807326200242,
0.0,2dm-3346,mp-1069825,mp-1069825,top-down,PrAl3Cu,Al3 Cu1 Pr1,ABC3,Al-Cu-Pr,3,mp-1069825_top-down-relax,99,P4mm,Al|Cu|Pr,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-19.01664428,-3.8033288560000003,-12.67031656,-2.534063312,-3.8033288560000003,-2.534063312,-2.86e-05,-2.86e-05,0.7121076080000002,0.6078691324473704,False,4.13577338,4.13577338,23.662094,90.0,90.0,90.0,404.73116060127313,
0.0,2dm-3347,mp-12105,mp-12105,top-down,RbO2,O2 Rb1,AB2,O-Rb,2,mp-12105_top-down-relax,123,P4/mmm,O|Rb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-7.63598995,-2.545329983333333,-5.11977327,-1.7065910899999999,-2.545329983333333,-1.7065910899999999,2.9979103,2.9979103,,1.8250605952777783,False,4.97631941,4.97631941,25.699372,90.0,90.0,90.0,636.4129485297501,
0.0,2dm-3348,mp-1039120,mp-1039120,top-down,CaMg,Ca1 Mg1,AB,Ca-Mg,2,mp-1039120_top-down-relax,164,P-3m1,Ca|Mg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-6.05778636,-1.51444659,1.03995492,0.25998873,-1.51444659,0.25998873,1.05e-05,1.05e-05,0.2185685675,0.37982307125000014,False,3.64896073,3.6489603951036007,28.784137,90.0,90.0,120.00000312666621,331.9114008401377,
0.0,2dm-3349,mp-1031389,mp-1031389,top-down,KRbMg6O7,K1 Mg6 O7 Rb1,ABC6D7,K-Mg-O-Rb,4,mp-1031389_top-down-relax,99,P4mm,K|Mg|O|Rb,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,,,-59.31285076,-3.954190050666667,,-3.954190050666667,-0.2218114,-0.2218114,0.02908629866666601,,False,4.28409693,4.28409693,28.122897,90.0,90.0,90.0,516.1532105888748,
0.0,2dm-3350,mp-1096794,mp-1096794,top-down,Al2Zn2S5,Al2 S5 Zn2,A2B2C5,Al-S-Zn,3,mp-1096794_top-down-relax,156,P3m1,Al|S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-38.04478541,-4.22719837888889,-32.62556457,-3.6250627300000002,-4.22719837888889,-3.6250627300000002,4.5e-06,4.5e-06,0.07533132222222205,0.15163255944444476,False,3.69413105,3.6941306429704435,32.118332,90.0,90.0,119.99999477969017,379.584251527297,
0.0,2dm-3351,mp-1018890,mp-1018890,top-down,PaP2,P2 Pa1,AB2,P-Pa,2,mp-1018890_top-down-relax,123,P4/mmm,P|Pa,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-44.84880197,-7.474800328333333,-41.06922742,-6.844871236666666,-7.474800328333333,-6.844871236666666,0.0012623,0.0012623,0.17454733833333336,0.3334303416666673,False,5.29710995,5.29710995,22.513147,90.0,90.0,90.0,631.7048075913956,
1.4088999999999996,2dm-3352,mp-1071032,mp-1071032,top-down,GeS2,Ge1 S2,AB2,Ge-S,2,mp-1071032_top-down-relax,115,P-4m2,Ge|S,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,1.4088999999999996,-2.2804,-3.6893,False,False,-13.70803154,-4.5693438466666665,-11.1202924,-3.7067641333333334,-4.5693438466666665,-3.7067641333333334,0.0,0.0,0.09238722333333316,0.05742108937499957,False,3.49801855,3.49801855,22.855457,90.0,90.0,90.0,279.6624293669091,
0.0,2dm-3353,mp-1078069,mp-1078069,top-down,Al2ZnS4,Al2 S4 Zn1,AB2C4,Al-S-Zn,3,mp-1078069_top-down-relax,156,P3m1,Al|S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-31.39053477,-4.48436211,-28.3030392,-4.043291314285715,-4.48436211,-4.043291314285715,4e-07,4e-07,0.07344297142857048,0.1430130864285717,False,3.68161503,3.681615790913546,29.011671,90.0,90.0,59.99999776193005,340.5494663671048,
0.0,2dm-3354,mp-1094641,mp-1094641,top-down,MgGa2,Ga2 Mg1,AB2,Ga-Mg,2,mp-1094641_top-down-relax,187,P-6m2,Ga|Mg,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-7.25918023,-2.4197267433333334,-0.3534486,-0.1178162,-2.4197267433333334,-0.1178162,3e-06,3e-06,0.21560506333333335,0.26640229666666704,False,2.9718877,2.9718881778153463,24.953848,90.0,90.0,120.0000051743476,190.86794308350477,
0.0,2dm-3355,mp-1039083,mp-1039083,top-down,CeMg,Ce1 Mg1,AB,Ce-Mg,2,mp-1039083_top-down-relax,164,P-3m1,Ce|Mg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-14.18364171,-3.5459104275,-6.95187186,-1.737967965,-3.5459104275,-1.737967965,2.59e-05,2.59e-05,0.19064539999999996,0.23215550916666672,False,3.09991738,3.0999175414403592,29.028006,90.0,90.0,120.0000083367326,241.5728149930255,
1.2203000000000002,2dm-3356,mp-104,mp-104,top-down,Sb,Sb1,A,Sb,1,mp-104_top-down-relax,164,P-3m1,Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2203000000000002,-1.4399,-2.6602,False,False,-8.06202814,-4.03101407,-6.79153214,-3.39576607,-4.03101407,-3.39576607,-0.0,-0.0,0.24245723499999983,0.04818014999999942,False,4.11254659,4.112546250228426,21.522725,90.0,90.0,60.000003707674736,315.24596077439764,
2.4807,2dm-3357,mp-13995,mp-13995,top-down,Hg2GeO4,Ge1 Hg2 O4,AB2C4,Ge-Hg-O,3,mp-13995_top-down-relax,21,C222,Ge|Hg|O,21,C222,222,orthorhombic,spglib,C 2 2,2.4807,-3.4194,-5.9001,False,False,-30.29846532,-4.3283521885714284,-21.49955843,-3.0713654900000003,-4.3283521885714284,-3.0713654900000003,0.0,0.0,0.3004119814285713,0.10472940928571539,False,6.513407808752509,6.513407434308765,22.2633,90.0,90.0,119.93775944781305,818.4812298682615,
0.0,2dm-3358,mp-1072419,mp-1072419,top-down,SmGe5,Ge5 Sm1,AB5,Ge-Sm,2,mp-1072419_top-down-relax,47,Pmmm,Ge|Sm,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-27.02767548,-4.50461258,-13.11893798,-2.1864896633333335,-4.50461258,-2.1864896633333335,-2.79e-05,-2.79e-05,0.45228602333333345,0.46478710166666737,False,3.50031311,6.44741484,23.377978,90.0,90.0,90.0,527.5935222968805,
0.0,2dm-3359,mp-1021670,mp-1021670,top-down,TiAgSe2,Ag1 Se2 Ti1,ABC2,Ag-Se-Ti,3,mp-1021670_top-down-relax,156,P3m1,Ag|Se|Ti,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-20.04703646,-5.011759115,-15.44806017,-3.8620150425,-5.011759115,-3.8620150425,1.7e-06,1.7e-06,0.1875071975,0.25064252499999995,False,3.4414564000000003,3.441456702973871,25.583703,90.0,90.0,59.99999531173963,262.4089223993427,
2.1506999999999996,2dm-3360,mp-1069819,mp-1069819,top-down,Sn(NF)2,F2 N2 Sn1,AB2C2,F-N-Sn,3,mp-1069819_top-down-relax,10,P2/m,F|N|Sn,10,P2/m,2/m,monoclinic,spglib,-P 2y,2.1506999999999996,-2.9382,-5.0889,True,False,-29.88783566,-5.977567132,-25.25973868,-5.051947736000001,-5.977567132,-5.051947736000001,0.0,0.0,0.06754415199999997,0.12662624054800098,False,3.68244305,6.88488775,22.855989,90.0,90.0,90.0,579.4726213356456,
0.0,2dm-3361,mp-1063118,mp-1063118,top-down,Si2O,O1 Si2,AB2,O-Si,2,mp-1063118_top-down-relax,8,Cm,O|Si,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-15.73030475,-5.243434916666667,-14.7075249,-4.9025083,-5.243434916666667,-4.9025083,-0.0002967,-0.0002967,0.7423404100000006,1.4269118366666662,False,2.70375401,3.8785847295505658,22.806944,90.0,90.0,110.39860150065259,224.17220827252794,
0.0,2dm-3362,mp-1025023,mp-1025023,top-down,TbCBr,Br1 C1 Tb1,ABC,Br-C-Tb,3,mp-1025023_top-down-relax,12,C2/m,Br|C|Tb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-37.53152899,-6.255254831666666,-33.85946068,-5.643243446666666,-6.255254831666666,-5.643243446666666,-1.7e-06,-1.7e-06,0.03939555166666775,0,False,3.8022865,4.003412211418853,26.688255,90.0,90.0,118.35158362359898,357.5219895498006,
2.4751,2dm-3363,mp-1079707,mp-1079707,top-down,CaO,Ca1 O1,AB,Ca-O,2,mp-1079707_top-down-relax,129,P4/nmm,Ca|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.4751,0.1229,-2.3522,True,False,-24.91367314,-6.228418285,-21.18940278,-5.297350695,-6.228418285,-5.297350695,-0.0,-0.0,0.010974626249999453,0.21082329499999997,False,3.320013128039642,3.320013318993995,22.395507,90.0,90.0,89.99665597781738,246.85420235876984,
1.5617,2dm-3364,mp-1025442,mp-1025442,top-down,IrI3,I3 Ir1,AB3,I-Ir,2,mp-1025442_top-down-relax,162,P-31m,I|Ir,162,P-31m,-3m,trigonal,spglib,-P 3 2,1.5617,-1.1494,-2.7111,False,False,-27.97521398,-3.4969017475,-22.17100121,-2.77137515125,-3.4969017475,-2.77137515125,-0.0,-0.0,0.09108731499999978,0,False,6.862197148564513,6.8621973343599985,22.978663,90.0,90.0,119.862076443845,938.3906928707484,
0.0,2dm-3365,mp-1078637,mp-1078637,top-down,Bi,Bi1,A,Bi,1,mp-1078637_top-down-relax,55,Pbam,Bi,55,Pbam,mmm,orthorhombic,spglib,-P 2 2ab,0.0,,,False,True,-27.54384765,-3.44298095625,-12.71963429,-1.58995428625,-3.44298095625,-1.58995428625,-0.0027149,-0.0027149,,0.45526397875000013,False,6.4546684,6.93925987,24.520602,90.0,90.0,90.0,1098.2930007379189,
0.0,2dm-3366,mp-1025406,mp-1025406,top-down,LiP3,Li1 P3,AB3,Li-P,2,mp-1025406_top-down-relax,187,P-6m2,Li|P,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-16.61264737,-4.1531618425,-15.80070281,-3.9501757025,-4.1531618425,-3.9501757025,-5e-07,-5e-07,0.1393958337500001,0.683945809330357,False,4.19859129,4.198591901101032,22.300729,90.0,90.0,119.99999526406422,340.4528520981639,
0.0,2dm-3367,mp-1079978,mp-1079978,top-down,LaNb2O7,La1 Nb2 O7,AB2C7,La-Nb-O,3,mp-1079978_top-down-relax,123,P4/mmm,La|Nb|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-84.78478677,-8.478478677,-77.09750457,-7.709750457,-8.478478677,-7.709750457,0.9557137,0.9557137,0.01407562499999937,0.21418491218750013,False,3.91178161,3.91178161,28.071637,90.0,90.0,90.0,429.55318210875214,
0.0,2dm-3368,mp-1094585,mp-1094585,top-down,MgSb,Mg1 Sb1,AB,Mg-Sb,2,mp-1094585_top-down-relax,25,Pmm2,Mg|Sb,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-17.16583259,-2.8609720983333333,-9.70465942,-1.6174432366666667,-2.8609720983333333,-1.6174432366666667,-9e-07,-9e-07,0.10129822499999985,0.30759449250000026,False,3.33183361,5.34899043,27.120973,90.0,90.0,90.0,483.3485188294022,
0.0,2dm-3369,mp-1100191,mp-1100191,top-down,YMg5,Mg5 Y1,AB5,Mg-Y,2,mp-1100191_top-down-relax,8,Cm,Mg|Y,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-12.77011938,-2.12835323,-1.59109921,-0.2651832016666667,-2.12835323,-0.2651832016666667,0.0006337,0.0006337,0.28846106583333336,0.34224098666666647,False,3.17909747,6.237672528902668,25.370167,90.0,90.0,75.23646712265315,486.48541731979236,
0.0,2dm-3370,mp-1079936,mp-1079936,top-down,TbCoGe2,Co1 Ge2 Tb1,ABC2,Co-Ge-Tb,3,mp-1079936_top-down-relax,129,P4/nmm,Co|Ge|Tb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-44.43342171,-5.55417771375,-27.17993002,-3.3974912525,-5.55417771375,-3.3974912525,6.6e-06,6.6e-06,0.367778645,0.3302943170833377,False,4.11561183,4.11312567,26.757509,90.0,90.0,90.0,452.951879375493,
0.4618000000000002,2dm-3371,mp-1229,mp-1229,top-down,CuF2,Cu1 F2,AB2,Cu-F,2,mp-1229_top-down-relax,14,P2_1/c,Cu|F,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.4618000000000002,-5.3724,-5.8342,False,False,-24.50639156,-4.084398593333334,-14.08949567,-2.3482492783333333,-4.084398593333334,-2.3482492783333333,1.9996942,1.9996942,0.12750451000000007,0,False,3.42034015,5.2543306,21.524519,90.0,90.0,90.0,386.8300007291201,
0.0,2dm-3372,mp-1018648,mp-1018648,top-down,AuN2,Au1 N2,AB2,Au-N,2,mp-1018648_top-down-relax,10,P2/m,Au|N,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-17.90848696,-5.969495653333333,-15.57032333,-5.190107776666667,-5.969495653333333,-5.190107776666667,-4e-07,-4e-07,0.14054733499999905,0.42342396508000046,False,2.88408026,5.10564113,20.816747,90.0,90.0,90.0,306.52823988630826,
0.0,2dm-3373,mp-1010048,mp-1010048,top-down,Br,Br1,A,Br,1,mp-1010048_top-down-relax,123,P4/mmm,Br,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-1.45727652,-1.45727652,-1.0849885,-1.0849885,-1.45727652,-1.0849885,-3.2e-06,-3.2e-06,0.1554586,0.17173826000000014,False,2.874398,2.874398,20.0,90.0,90.0,90.0,165.24327724807995,
3.1512,2dm-3374,mp-1243,mp-1243,top-down,Ga2O3,Ga2 O3,A2B3,Ga-O,2,mp-1243_top-down-relax,189,P-62m,Ga|O,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,3.1512,-2.6999,-5.8511,True,False,-27.86746735,-5.57349347,-21.0254433,-4.2050886599999995,-5.57349347,-4.2050886599999995,-0.0,-0.0,0.635282322000001,0.4622055119999997,False,5.57734207,5.577341263090276,21.655567,90.0,90.0,60.00000278579201,583.384254321781,
0.0,2dm-3375,mp-10283,mp-10283,top-down,SmSi3Ni,Ni1 Si3 Sm1,ABC3,Ni-Si-Sm,3,mp-10283_top-down-relax,51,Pmma,Ni|Si|Sm,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-56.23165372,-5.623165372,-45.28917026,-4.528917026,-5.623165372,-4.528917026,-0.0,-0.0,0.4322356559999996,0.39894508199999823,False,3.85952635,3.8677711,28.244455,90.0,90.0,90.0,421.62657199915157,
0.8793,2dm-3376,mp-1078631,mp-1078631,top-down,SrBiS2F,Bi1 F1 S2 Sr1,ABCD2,Bi-F-S-Sr,4,mp-1078631_top-down-relax,129,P4/nmm,Bi|F|S|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.8793,-0.53,-1.4093,True,False,-49.05104888,-4.905104888,-41.72385587,-4.172385587,-4.905104888,-4.172385587,-0.0,-0.0,0.06388320100000033,0.024368605249999398,False,4.0335362,4.0335362,31.08992,90.0,90.0,90.0,505.8147883097855,
0.0,2dm-3377,mp-10264,mp-10264,top-down,NiTe,Ni1 Te1,AB,Ni-Te,2,mp-10264_top-down-relax,164,P-3m1,Ni|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.4337316,-4.6084329,-10.99579751,-2.7489493775,-4.6084329,-2.7489493775,9e-06,9e-06,0.12512451250000023,0.04330304874999946,False,3.8629222,3.862922071791113,23.678848,90.0,90.0,59.99999890209645,306.0011827350942,
0.20859999999999967,2dm-3378,mp-10810,mp-10810,top-down,TiAgF6,Ag1 F6 Ti1,ABC6,Ag-F-Ti,3,mp-10810_top-down-relax,2,P-1,Ag|F|Ti,2,P-1,-1,triclinic,spglib,-P 1,0.20859999999999967,-7.3021,-7.5107,False,False,-41.72099148,-5.215123935,-31.98744492,-3.998430615,-5.215123935,-3.998430615,0.9992957,0.9992957,0.11936052250000007,0.0548545356249992,False,5.210480940823594,5.549580232565174,23.420741,90.0,90.0,89.6749909527898,677.2228302692203,
0.0,2dm-3379,mp-1080714,mp-1080714,top-down,Li2AgSn2,Ag1 Li2 Sn2,AB2C2,Ag-Li-Sn,3,mp-1080714_top-down-relax,115,P-4m2,Ag|Li|Sn,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-13.94410003,-2.788820006,-5.83887012,-1.167774024,-2.788820006,-1.167774024,0.0005953,0.0005953,0.4953963989999999,0.4410622850000001,False,4.43202648,4.43202648,23.188373,90.0,90.0,90.0,455.4859347722409,
0.0,2dm-3380,mp-12693,mp-12693,top-down,Mg2Rh,Mg2 Rh1,AB2,Mg-Rh,2,mp-12693_top-down-relax,123,P4/mmm,Mg|Rh,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-11.1930288,-3.7310096,-5.1658294,-1.7219431333333333,-3.7310096,-1.7219431333333333,-1.7e-06,-1.7e-06,0.23713552333333343,0.19004256916666673,False,3.15022179,3.15022179,22.883476,90.0,90.0,90.0,227.0932662903514,
0.6314000000000002,2dm-3381,mp-1094129,mp-1094129,top-down,LiO2,Li1 O2,AB2,Li-O,2,mp-1094129_top-down-relax,164,P-3m1,Li|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6314000000000002,-5.9163,-6.5477,True,False,-11.87262413,-3.9575413766666667,-10.18329818,-3.3944327266666665,-3.9575413766666667,-3.3944327266666665,3.0047619,3.0047619,0.1434350933333337,0.9718098512500006,False,3.29990368,3.2999036999863467,22.189232,90.0,90.0,60.00000020035222,209.25480212836842,
0.0,2dm-3382,mp-1069443,mp-1069443,top-down,CeAl3Cu,Al3 Ce1 Cu1,ABC3,Al-Ce-Cu,3,mp-1069443_top-down-relax,99,P4mm,Al|Ce|Cu,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-20.02036021,-4.004072042,-13.32917813,-2.6658356260000002,-4.004072042,-2.6658356260000002,0.2101986,0.2101986,0.6886765579999996,0.6228039966578978,False,3.93965906,3.93965906,23.614006,90.0,90.0,90.0,366.5109447279536,
2.0962,2dm-3383,mp-1025154,mp-1025154,top-down,UTl2O4,O4 Tl2 U1,AB2C4,O-Tl-U,3,mp-1025154_top-down-relax,123,P4/mmm,O|Tl|U,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,2.0962,-0.5638,-2.66,False,False,-50.5603374,-7.2229053428571435,-42.71356419,-6.101937741428571,-7.2229053428571435,-6.101937741428571,0.0,0.0,,0,False,4.34763616,4.34763616,24.354149,90.0,90.0,90.0,460.3406675264638,
0.0,2dm-3384,mp-1033679,mp-1033679,top-down,RbHfMg6O7,Hf1 Mg6 O7 Rb1,ABC6D7,Hf-Mg-O-Rb,4,mp-1033679_top-down-relax,99,P4mm,Hf|Mg|O|Rb,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-89.07119743,-5.938079828666667,-73.75549064,-4.917032709333333,-5.938079828666667,-4.917032709333333,-0.0006061,-0.0006061,0.01629839466666727,0.2634830582500003,False,4.09029718,4.09029718,29.567654,90.0,90.0,90.0,494.6825524567962,
0.0,2dm-3385,mp-1018640,mp-1018640,top-down,Tm(CuS)2,Cu2 S2 Tm1,AB2C2,Cu-S-Tm,3,mp-1018640_top-down-relax,164,P-3m1,Cu|S|Tm,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-24.63388108,-4.9267762159999995,-15.86059976,-3.172119952,-4.9267762159999995,-3.172119952,5.3e-06,5.3e-06,0.11027443199999976,0.3595173580000006,False,3.8737682,3.87175741150116,24.201135,90.0,90.0,120.01718137283999,314.2917044312301,
0.0,2dm-3386,mp-1018127,mp-1018127,top-down,TbSb2,Sb2 Tb1,AB2,Sb-Tb,2,mp-1018127_top-down-relax,21,C222,Sb|Tb,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-13.43237716,-4.477459053333333,-10.38863551,-3.4628785033333336,-4.477459053333333,-3.4628785033333336,4e-07,4e-07,,0.5819242183333335,False,3.33224903,3.4766942455233574,24.923409,90.0,90.0,118.63490498774905,253.42714586426655,
2.1731,2dm-3387,mp-27980,mp-27980,top-down,U(OF)2,F2 O2 U1,AB2C2,F-O-U,3,mp-27980_top-down-relax,164,P-3m1,F|O|U,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.1731,-4.7979,-6.971,False,False,-41.02289012,-8.204578024,-36.23903086,-7.247806172,-8.204578024,-7.247806172,-0.0,-0.0,0.04287902800000065,0,False,4.22173633,4.221735580326785,23.556642,90.0,90.0,60.00000188309897,363.60191030396135,
2.5942999999999996,2dm-3388,mp-23292,mp-23292,top-down,HgBr2,Br2 Hg1,AB2,Br-Hg,2,mp-23292_top-down-relax,12,C2/m,Br|Hg,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.5942999999999996,-2.628,-5.2223,True,False,-4.95229934,-1.6507664466666665,-2.45028735,-0.81676245,-1.6507664466666665,-0.81676245,0.0,0.0,,0,False,4.115322143630644,4.115321522943012,23.291164,90.0,90.0,113.52400838355186,361.6741050648091,
0.0,2dm-3389,mp-24866,mp-24866,top-down,Sr2Co(BrO)2,Br2 Co1 O2 Sr2,AB2C2D2,Br-Co-O-Sr,4,mp-24866_top-down-relax,123,P4/mmm,Br|Co|O|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-35.14065455,-5.020093507142858,-30.12443301,-4.30349043,-5.020093507142858,-4.30349043,2.3409674,2.3409674,0.05916369142857114,0.09387597166666595,True,4.07337228,4.07337228,25.977334,90.0,90.0,90.0,431.02532254727674,
0.0,2dm-3390,mp-13683,mp-13683,top-down,HfGe2,Ge2 Hf1,AB2,Ge-Hf,2,mp-13683_top-down-relax,129,P4/nmm,Ge|Hf,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-39.1647238,-6.527453966666666,-26.12236655,-4.353727758333333,-6.527453966666666,-4.353727758333333,-6.73e-05,-6.73e-05,,0.2965933300000003,False,3.73494591,3.76199478,25.655071,90.0,90.0,90.0,360.47547783133354,
0.36029999999999984,2dm-3391,mp-15622,mp-15622,top-down,HfSe3,Hf1 Se3,AB3,Hf-Se,2,mp-15622_top-down-relax,59,Pmmn,Hf|Se,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.36029999999999984,-1.7181,-2.0784,False,False,-48.9553726,-6.119421575,-44.44902708,-5.556128385,-6.119421575,-5.556128385,-0.0,-0.0,0.047289916249999564,0,False,3.73715364,5.44428958,26.192416,90.0,90.0,90.0,532.9147362971356,
0.0,2dm-3392,mp-1033722,mp-1033722,top-down,RbHfMg6O7,Hf1 Mg6 O7 Rb1,ABC6D7,Hf-Mg-O-Rb,4,mp-1033722_top-down-relax,99,P4mm,Hf|Mg|O|Rb,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-86.74801218,-5.7832008120000005,-71.47013362,-4.764675574666667,-5.7832008120000005,-4.764675574666667,0.5485571,0.5485571,0.02562815199999946,0.4183620749166659,False,4.22548351,4.22548351,28.801845,90.0,90.0,90.0,514.2486156681175,
2.9247,2dm-3393,mp-22993,mp-22993,top-down,AgClO4,Ag1 Cl1 O4,ABC4,Ag-Cl-O,3,mp-22993_top-down-relax,111,P-42m,Ag|Cl|O,111,P-42m,-42m,tetragonal,spglib,P -4 2,2.9247,-2.387,-5.3117,False,False,-24.03621476,-4.006035793333333,-18.51353781,-3.085589635,-4.006035793333333,-3.085589635,0.0,0.0,0.1134202000000002,0,False,4.78899688,4.78899688,21.726015,90.0,90.0,90.0,498.2750980176989,
0.11010000000000009,2dm-3394,mp-27536,mp-27536,top-down,UBrO2,Br1 O2 U1,ABC2,Br-O-U,3,mp-27536_top-down-relax,51,Pmma,Br|O|U,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.11010000000000009,-2.1822,-2.2923,False,False,-67.12105579,-8.39013197375,-61.17486138,-7.6468576725,-8.39013197375,-7.6468576725,2.0028493,2.0028493,0.03312396124999939,0,False,3.99749443,4.15085906,27.532844,90.0,90.0,90.0,456.8534709052551,
0.0,2dm-3395,mp-1030980,mp-1030980,top-down,RbNaMg6O7,Mg6 Na1 O7 Rb1,ABC6D7,Mg-Na-O-Rb,4,mp-1030980_top-down-relax,99,P4mm,Mg|Na|O|Rb,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-75.53815703,-5.035877135333333,-60.06622867,-4.004415244666666,-5.035877135333333,-4.004415244666666,0.2546359,0.2546359,0.020877283999999996,0.4465376842499973,False,4.23013692,4.23013692,28.261916,90.0,90.0,90.0,505.7203743244461,
0.7050000000000001,2dm-3396,mp-1025388,mp-1025388,top-down,YbCl3,Cl3 Yb1,AB3,Cl-Yb,2,mp-1025388_top-down-relax,12,C2/m,Cl|Yb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.7050000000000001,-5.4406,-6.1456,False,False,-26.97504933,-3.37188116625,-21.512025,-2.689003125,-3.37188116625,-2.689003125,2.0063725,2.0063725,0.16447882374999967,0.1121917341850005,False,6.11628309,7.2088772686961695,22.454131,90.0,90.0,64.89877147773333,896.5376875033502,
0.0,2dm-3397,mp-20560,mp-20560,top-down,CeS,Ce1 S1,AB,Ce-S,2,mp-20560_top-down-relax,129,P4/nmm,Ce|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-26.99055558,-6.747638895,-23.47645487,-5.8691137175,-6.747638895,-5.8691137175,1.739842,1.739842,0.00871890250000007,0.33199094500000026,False,3.933409969963027,3.9334098099640884,23.210179,90.0,90.0,90.0277195297583,359.10119455391646,
0.9827999999999999,2dm-3398,mp-28051,mp-28051,top-down,SbTeI,I1 Sb1 Te1,ABC,I-Sb-Te,3,mp-28051_top-down-relax,12,C2/m,I|Sb|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.9827999999999999,-1.7469,-2.7297,False,False,-18.91605075,-3.152675125,-16.16324633,-2.693874388333333,-3.152675125,-2.693874388333333,0.0,0.0,,0.5740645149999999,False,4.279876381292178,7.695319614760046,24.080763,90.0,90.0,73.89155470534752,761.9618381258978,
0.0,2dm-3399,mp-1021449,mp-1021449,top-down,Mg6VC,C1 Mg6 V1,ABC6,C-Mg-V,3,mp-1021449_top-down-relax,25,Pmm2,C|Mg|V,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-24.50587145,-3.06323393125,-11.04218133,-1.38027266625,-3.06323393125,-1.38027266625,0.0169129,0.0169129,0.2330107050000001,0.5534863480381951,False,3.02060464,8.44113196,24.884154,90.0,90.0,90.0,634.4792963239852,
0.6611000000000002,2dm-3400,mp-1071956,mp-1071956,top-down,TiNF,F1 N1 Ti1,ABC,F-N-Ti,3,mp-1071956_top-down-relax,59,Pmmn,F|N|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.6611000000000002,-3.5373,-4.1984,True,False,-49.39965772,-8.233276286666667,-43.75885385,-7.2931423083333335,-8.233276286666667,-7.2931423083333335,0.0,0.0,0.05098027666666649,0.022614976051666957,False,3.05992082,3.95556692,24.334873,90.0,90.0,90.0,294.54252731632357,
0.0,2dm-3401,mp-1009641,mp-1009641,top-down,CoTe2,Co1 Te2,AB2,Co-Te,2,mp-1009641_top-down-relax,164,P-3m1,Co|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-13.75755829,-4.5858527633333335,-10.86550228,-3.6218340933333333,-4.5858527633333335,-3.6218340933333333,9e-07,9e-07,0.165818886666667,0.061111998333333695,False,3.6290222858831513,3.6290222034810875,22.656792,90.0,90.0,60.004688601713,258.4216091419308,
0.1783999999999999,2dm-3402,mp-1079124,mp-1079124,top-down,Be2BO5,B1 Be2 O5,AB2C5,B-Be-O,3,mp-1079124_top-down-relax,5,C2,B|Be|O,5,C2,2,monoclinic,spglib,C 2y,0.1783999999999999,-6.239,-6.4174,False,False,-51.65124996,-6.456406245,-48.0581354,-6.007266925,-6.456406245,-6.007266925,2.999162,2.999162,,0.39655662080729215,False,4.48539944,4.491426379810939,24.312209,90.0,90.0,119.95561348997994,424.36009152604976,
3.3404999999999996,2dm-3403,mp-1443,mp-1443,top-down,Sn3F8,F8 Sn3,A3B8,F-Sn,2,mp-1443_top-down-relax,14,P2_1/c,F|Sn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.3404999999999996,-1.6508,-4.9913,True,False,-106.35851616,-4.834478007272727,-78.45616051,-3.566189114090909,-4.834478007272727,-3.566189114090909,0.0,0.0,0.08169930409090931,0.01588884159090931,False,5.31868995,13.30629356,22.938305,90.0,90.0,90.0,1623.3908644601797,
0.8523999999999998,2dm-3404,mp-157,mp-157,top-down,P,P1,A,P,1,mp-157_top-down-relax,53,Pmna,P,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.8523999999999998,-1.6616,-2.514,True,False,-21.45067518,-5.362668795,-21.40034517,-5.3500862925,-5.362668795,-5.3500862925,0.0,0.0,0.10943118500000004,0.04251263690476126,False,3.32613161,4.5732475,22.120631,90.0,90.0,90.0,336.4818525924461,
1.0676,2dm-3405,mp-23227,mp-23227,top-down,CuBr,Br1 Cu1,AB,Br-Cu,2,mp-23227_top-down-relax,187,P-6m2,Br|Cu,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.0676,-2.4634,-3.531,True,False,-6.11515303,-3.057576515,-2.26326496,-1.13163248,-3.057576515,-1.13163248,-0.0,-0.0,0.17956318500000013,0.06061835999999987,False,4.10523626,4.105236254115062,20.0,90.0,90.0,120.00000794419873,291.9018882734327,
2.4111000000000002,2dm-3406,mp-23072,mp-23072,top-down,BiBrO,Bi1 Br1 O1,ABC,Bi-Br-O,3,mp-23072_top-down-relax,129,P4/nmm,Bi|Br|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.4111000000000002,-1.4507,-3.8618,False,False,-27.82960495,-4.638267491666666,-22.92994011,-3.821656685,-4.638267491666666,-3.821656685,0.0,0.0,0.05541655999999984,0,False,3.93751165,3.93751165,25.731456,90.0,90.0,90.0,398.9404422037587,
2.2014,2dm-3407,mp-13923,mp-13923,top-down,SnPS3,P1 S3 Sn1,ABC3,P-S-Sn,3,mp-13923_top-down-relax,7,Pc,P|S|Sn,7,Pc,m,monoclinic,spglib,P -2yc,2.2014,-1.1585,-3.3599,False,False,-93.75493042,-4.687746520999999,-83.90582478,-4.195291239,-4.687746520999999,-4.195291239,-0.0,-0.0,0.10961572199999914,0.018097706999999907,False,6.573519608912178,9.423551777715993,28.478279,90.0,90.0,88.82221781374678,1763.7399859101067,
3.9982,2dm-3408,mp-23023,mp-23023,top-down,LaBrO,Br1 La1 O1,ABC,Br-La-O,3,mp-23023_top-down-relax,129,P4/nmm,Br|La|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.9982,0.3351,-3.6631,True,False,-41.0711957,-6.845199283333333,-37.70063243,-6.283438738333333,-6.845199283333333,-6.283438738333333,-0.0,-0.0,0.07066436499999984,0,False,4.06405688,4.06405688,25.515016,90.0,90.0,90.0,421.4202498986123,
1.4237999999999997,2dm-3409,mp-1634,mp-1634,top-down,MoSe2,Mo1 Se2,AB2,Mo-Se,2,mp-1634_top-down-relax,187,P-6m2,Mo|Se,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.4237999999999997,-1.187,-2.6108,True,False,-19.84566771,-6.61522257,-17.27281671,-5.75760557,-6.61522257,-5.75760557,0.0,0.0,0.07831365166666693,0.001918978333333321,False,3.33123055,3.3312304975181193,23.345233,90.0,90.0,120.00001055064175,224.35625023374024,
0.0,2dm-3410,mp-20698,mp-20698,top-down,LiCoAs,As1 Co1 Li1,ABC,As-Co-Li,3,mp-20698_top-down-relax,129,P4/nmm,As|Co|Li,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-29.69993504,-4.949989173333333,-23.81097402,-3.96849567,-4.949989173333333,-3.96849567,0.0257949,0.0257949,0.15721289666666705,0.05695683555555586,False,3.71556824,3.71556824,24.023173,90.0,90.0,90.0,331.65064993767186,
0.6249000000000002,2dm-3411,mp-1025502,mp-1025502,top-down,TiCuF6,Cu1 F6 Ti1,ABC6,Cu-F-Ti,3,mp-1025502_top-down-relax,2,P-1,Cu|F|Ti,2,P-1,-1,triclinic,spglib,-P 1,0.6249000000000002,-6.7244,-7.3493,False,False,-44.13423632,-5.51677954,-33.32663713,-4.16582964125,-5.51677954,-4.16582964125,1.0000003,1.0000003,0.12746406750000006,0.04666589124999998,False,4.991291241769301,5.285076604787456,23.520702,90.0,90.0,89.67905102563597,620.4512504045749,
2.2845999999999997,2dm-3412,mp-24428,mp-24428,top-down,KH2N,H2 K1 N1,ABC2,H-K-N,3,mp-24428_top-down-relax,59,Pmmn,H|K|N,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.2845999999999997,-0.6951,-2.9797,True,False,-35.1071313,-4.3883914125,-32.3127069,-4.0390883625,-4.3883914125,-4.0390883625,0.0,0.0,0.04558297374999931,0,False,3.71016423,4.49999603,24.611258,90.0,90.0,90.0,410.90277838317394,
0.0,2dm-3413,mp-2430,mp-2430,top-down,ZrGe2,Ge2 Zr1,AB2,Ge-Zr,2,mp-2430_top-down-relax,129,P4/nmm,Ge|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-36.99791489,-6.166319148333333,-23.74577971,-3.9576299516666666,-6.166319148333333,-3.9576299516666666,-2.06e-05,-2.06e-05,0.4016995816666662,0.3010959641666675,False,3.77751726,3.77983038,25.781741,90.0,90.0,90.0,368.1213532683155,
0.0,2dm-3414,mp-16765,mp-16765,top-down,Zr2Te2P,P1 Te2 Zr2,AB2C2,P-Te-Zr,3,mp-16765_top-down-relax,164,P-3m1,P|Te|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-34.34214419,-6.868428838,-30.09657867,-6.019315734,-6.868428838,-6.019315734,7.8e-06,7.8e-06,,0,False,3.85262467,3.8526245465221955,26.662675,90.0,90.0,59.999998853921475,342.72653820160457,
0.028200000000000003,2dm-3415,mp-1078607,mp-1078607,top-down,BiSe,Bi1 Se1,AB,Bi-Se,2,mp-1078607_top-down-relax,14,P2_1/c,Bi|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.028200000000000003,-2.1558,-2.184,True,False,-30.43625743,-3.80453217875,-21.58578449,-2.69822306125,-3.80453217875,-2.69822306125,-0.0,-0.0,0.25414136624999983,0.20964231708333303,False,7.7420531,7.34244103,22.0755,90.0,90.0,90.0,1254.8943438428412,
2.3601,2dm-3416,mp-22969,mp-22969,top-down,PbIF,F1 I1 Pb1,ABC,F-I-Pb,3,mp-22969_top-down-relax,129,P4/nmm,F|I|Pb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.3601,-0.6851,-3.0452,False,False,-23.29610074,-3.882683456666667,-16.91649057,-2.819415095,-3.882683456666667,-2.819415095,0.0,0.0,0.05434348499999997,0.021723222083333216,False,4.19405268,4.19405268,26.208816,90.0,90.0,90.0,461.015114651131,
0.0,2dm-3417,mp-2089,mp-2089,top-down,ZrTe3,Te3 Zr1,AB3,Te-Zr,2,mp-2089_top-down-relax,59,Pmmn,Te|Zr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-41.43081725,-5.17885215625,-35.50429589,-4.43803698625,-5.17885215625,-4.43803698625,1e-07,1e-07,0.09584997375000004,0.007914525833334629,False,3.99237731,5.94416507,26.824171,90.0,90.0,90.0,636.5737838181811,
0.2927999999999997,2dm-3418,mp-22998,mp-22998,top-down,CrSBr,Br1 Cr1 S1,ABC,Br-Cr-S,3,mp-22998_top-down-relax,59,Pmmn,Br|Cr|S,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.2927999999999997,-2.8974,-3.1902,True,False,-35.34057383,-5.8900956383333325,-29.87157235,-4.9785953916666665,-5.8900956383333325,-4.9785953916666665,6.0020836,6.0020836,0.05136447499999974,0,False,3.53931001,4.72613941,25.653639,90.0,90.0,90.0,429.11541074602604,
0.0,2dm-3419,mp-1095470,mp-1095470,top-down,Eu2ZnGe3,Eu2 Ge3 Zn1,AB2C3,Eu-Ge-Zn,3,mp-1095470_top-down-relax,187,P-6m2,Eu|Ge|Zn,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-34.75895782,-5.793159636666666,-18.96223342,-3.160372236666667,-5.793159636666666,-3.160372236666667,15.3814718,15.3814718,0.754273528333333,0.7056717191666664,False,4.1984515,4.200476375920182,27.976666,90.0,90.0,119.98404748684756,427.3503524407391,
0.0,2dm-3420,mp-1018112,mp-1018112,top-down,YSb2,Sb2 Y1,AB2,Sb-Y,2,mp-1018112_top-down-relax,21,C222,Sb|Y,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-15.30761872,-5.102539573333334,-12.44949173,-4.149830576666667,-5.102539573333334,-4.149830576666667,3.4e-06,3.4e-06,0.08550284333333291,0.5795095583333323,False,3.37050476,3.495351248536288,24.904261,90.0,90.0,118.82533207699493,257.04545850074646,
2.8388999999999998,2dm-3421,mp-1020609,mp-1020609,top-down,Zn2SiO4,O4 Si1 Zn2,AB2C4,O-Si-Zn,3,mp-1020609_top-down-relax,11,P2_1/m,O|Si|Zn,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.8388999999999998,-1.8396,-4.6785,True,False,-81.46549042,-5.818963601428571,-67.64381891,-4.831701350714285,-5.818963601428571,-4.831701350714285,-0.0,-0.0,0.1912272175000007,0.19679581833333692,False,4.90514564,6.21574386,24.593467,90.0,90.0,90.0,749.8333853191339,
0.0,2dm-3422,mp-1861,mp-1861,top-down,Cu2Te,Cu2 Te1,AB2,Cu-Te,2,mp-1861_top-down-relax,191,P6/mmm,Cu|Te,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-22.11426606,-3.68571101,-7.58954115,-1.264923525,-3.68571101,-1.264923525,-4.8e-06,-4.8e-06,0.038992793333333386,0.13638613833333357,False,4.32033795,4.3203374051004015,24.537695,90.0,90.0,119.99999643884362,396.64300200668436,
4.9775,2dm-3423,mp-27455,mp-27455,top-down,YCl3,Cl3 Y1,AB3,Cl-Y,2,mp-27455_top-down-relax,162,P-31m,Cl|Y,162,P-31m,-3m,trigonal,spglib,-P 3 2,4.9775,-1.6719,-6.6494,False,False,-42.24213228,-5.280266535,-37.09315034,-4.6366437925,-5.280266535,-4.6366437925,0.0,0.0,0.06923329124999977,0,False,6.870690300922186,6.870690458494006,23.046666,90.0,90.0,119.86171348275853,943.5023482704884,
1.7197,2dm-3424,mp-2242,mp-2242,top-down,GeS,Ge1 S1,AB,Ge-S,2,mp-2242_top-down-relax,31,Pmn2_1,Ge|S,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.7197,-1.376,-3.0957,False,False,-18.38480216,-4.59620054,-13.53757228,-3.38439307,-4.59620054,-3.38439307,0.0,0.0,0.12995393375000042,0.029559713281249955,False,3.65272895,4.46212415,22.677177,90.0,90.0,90.0,369.61372190843383,
0.0,2dm-3425,mp-28939,mp-28939,top-down,U4Te3O4,O4 Te3 U4,A3B4C4,O-Te-U,3,mp-28939_top-down-relax,123,P4/mmm,O|Te|U,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-97.74738201,-8.886125637272727,-88.11788185,-8.010716531818183,-8.886125637272727,-8.010716531818183,10.0053543,10.0053543,,0,False,3.93237527,3.93237527,31.799075,90.0,90.0,90.0,491.7273895915015,
1.4254000000000002,2dm-3426,mp-2418,mp-2418,top-down,PdSe2,Pd1 Se2,AB2,Pd-Se,2,mp-2418_top-down-relax,14,P2_1/c,Pd|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.4254000000000002,-2.4726,-3.898,False,False,-25.92079033,-4.320131721666667,-20.21709358,-3.3695155966666666,-4.320131721666667,-3.3695155966666666,0.0,0.0,0.16671264750000026,0.00799255777777752,False,5.69427436,5.90253514,21.474759,90.0,90.0,90.0,721.7807053636681,
0.0,2dm-3427,mp-1014509,mp-1014509,top-down,Cr3N2,Cr3 N2,A2B3,Cr-N,2,mp-1014509_top-down-relax,5,C2,Cr|N,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,,-42.7895198,-8.55790396,-34.90592527,-6.981185053999999,-8.55790396,-6.981185053999999,9.4331857,9.4331857,0.9568642040000004,0.9853110799999989,False,5.222430286040202,5.223859350033313,22.034252,90.0,90.0,59.99094403315942,520.539190051367,
0.03410000000000002,2dm-3428,mp-23244,mp-23244,top-down,UI3,I3 U1,AB3,I-U,2,mp-23244_top-down-relax,59,Pmmn,I|U,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.03410000000000002,-1.1884,-1.2225,False,False,-38.40283637,-4.80035454625,-32.86722392,-4.10840299,-4.80035454625,-4.10840299,6.0016142,6.0016142,0.09265364999999992,0,False,4.16430894,9.96621706,24.951208,90.0,90.0,90.0,1035.5351845908315,
0.0,2dm-3429,mp-23102,mp-23102,top-down,Sr2Cu(ClO)2,Cl2 Cu1 O2 Sr2,AB2C2D2,Cl-Cu-O-Sr,4,mp-23102_top-down-relax,123,P4/mmm,Cl|Cu|O|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-35.48722175,-5.069603107142858,-28.53381873,-4.076259818571429,-5.069603107142858,-4.076259818571429,1.14e-05,1.14e-05,0.07410534571428595,0.0033854073809553853,False,3.93575297,3.93575297,25.861017,90.0,90.0,90.0,400.5910697447537,
4.3368,2dm-3430,mp-22951,mp-22951,top-down,BaIF,Ba1 F1 I1,ABC,Ba-F-I,3,mp-22951_top-down-relax,129,P4/nmm,Ba|F|I,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,4.3368,0.3006,-4.0362,True,False,-27.84397554,-4.64066259,-23.41710599,-3.9028509983333333,-4.64066259,-3.9028509983333333,-0.0,-0.0,0.0851597833333333,0,False,4.52418085,4.52418085,25.642424,90.0,90.0,90.0,524.8545799470813,
0.0,2dm-3431,mp-1077277,mp-1077277,top-down,UPb2,Pb2 U1,AB2,Pb-U,2,mp-1077277_top-down-relax,2,P-1,Pb|U,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-35.72418577,-5.954030961666667,-23.3060289,-3.88433815,-5.954030961666667,-3.88433815,-3.261054,-3.261054,0.1462737500000002,0.28944373499999987,False,3.597916711828926,5.319358809325725,26.177714,90.0,90.0,86.12033123210944,499.8569300738847,
0.8106,2dm-3432,mp-27396,mp-27396,top-down,NiCl2,Cl2 Ni1,AB2,Cl-Ni,2,mp-27396_top-down-relax,164,P-3m1,Cl|Ni,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.8106,-3.237,-4.0476,False,False,-11.22517261,-3.7417242033333333,-7.38497554,-2.4616585133333335,-3.7417242033333333,-2.4616585133333335,1.999319,1.999319,0.06601899666666622,0,False,3.45200061,3.452000994211326,22.61355,90.0,90.0,59.99999419486591,233.3679052079802,
0.9169,2dm-3433,mp-1100385,mp-1100385,top-down,CaSn4S9,Ca1 S9 Sn4,AB4C9,Ca-S-Sn,3,mp-1100385_top-down-relax,25,Pmm2,Ca|S|Sn,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.9169,-1.9055,-2.8224,False,False,-62.38276883,-4.455912059285715,-51.43895286,-3.6742109185714287,-4.455912059285715,-3.6742109185714287,-0.0,-0.0,0.045710941785714,0.1198462934821416,False,3.80628298,9.61339207,29.767668,90.0,90.0,90.0,1089.2373907518174,
0.0,2dm-3434,mp-27986,mp-27986,top-down,Np(OF)2,F2 Np1 O2,AB2C2,F-Np-O,3,mp-27986_top-down-relax,191,P6/mmm,F|Np|O,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,False,-41.33685797,-8.267371594,-36.3673564,-7.27347128,-8.267371594,-7.27347128,0.9983231,0.9983231,0.03923867600000097,0,False,4.19875435,4.19875435247791,23.544325,90.0,90.0,60.00000781920086,359.46602048138857,
0.0,2dm-3435,mp-19810,mp-19810,top-down,TaNiTe2,Ni1 Ta1 Te2,ABC2,Ni-Ta-Te,3,mp-19810_top-down-relax,53,Pmna,Ni|Ta|Te,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.0,,,False,True,-101.66257084,-6.3539106775,-77.82305954,-4.86394122125,-6.3539106775,-4.86394122125,0.3878758,0.3878758,0.08261529062500017,0,False,6.26689322,7.96693523,24.694241,90.0,90.0,90.0,1232.9323947509743,
0.0,2dm-3436,mp-1071351,mp-1071351,top-down,UTeP,P1 Te1 U1,ABC,P-Te-U,3,mp-1071351_top-down-relax,123,P4/mmm,P|Te|U,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-43.84208968,-7.3070149466666665,-39.30741773,-6.551236288333333,-7.3070149466666665,-6.551236288333333,3.6412727,3.6412727,0.05208836333333444,0.05037988666667381,False,3.9930113422316293,3.993388628940391,27.034955,90.0,90.0,89.86671667930622,431.08865807972455,
3.8145000000000007,2dm-3437,mp-28620,mp-28620,top-down,Zr3SO9,O9 S1 Zr3,AB3C9,O-S-Zr,3,mp-28620_top-down-relax,147,P-3,O|S|Zr,147,P-3,-3,trigonal,spglib,-P 3,3.8145000000000007,-0.9662,-4.7807,False,False,-215.72273109,-8.297028118846153,-197.52582456,-7.597147098461538,-8.297028118846153,-7.597147098461538,0.0,0.0,0.017645660769230354,0.13880865711538526,False,6.41701718,6.417017250470499,27.424485,90.0,90.0,119.99999965053726,977.9924966145884,
0.0,2dm-3438,mp-1065583,mp-1065583,top-down,LaSe,La1 Se1,AB,La-Se,2,mp-1065583_top-down-relax,129,P4/nmm,La|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-23.87476389,-5.9686909725,-20.93335453,-5.2333386325,-5.9686909725,-5.2333386325,-0.0003764,-0.0003764,,0.24845624750000006,False,4.223723545793167,4.2259056543275175,23.510095,90.0,90.0,90.01740954100303,419.6330114011867,
3.8933999999999997,2dm-3439,mp-28448,mp-28448,top-down,DyCl3,Cl3 Dy1,AB3,Cl-Dy,2,mp-28448_top-down-relax,59,Pmmn,Cl|Dy,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,3.8933999999999997,-1.5586,-5.452,True,False,-38.27931969,-4.78491496125,-33.10228538,-4.1377856725,-4.78491496125,-4.1377856725,-0.0,-0.0,0.08131862875000007,0,False,3.77236959,8.47046097,23.944354,90.0,90.0,90.0,765.1109289242723,
4.0217,2dm-3440,mp-24298,mp-24298,top-down,P2H4PbO4,H4 O4 P2 Pb1,AB2C4D4,H-O-P-Pb,4,mp-24298_top-down-relax,125,P4/nbm,H|O|P|Pb,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,4.0217,0.4739,-3.5478,True,False,-119.79639364,-5.445290620000001,-112.56965487,-5.1168024940909085,-5.445290620000001,-5.1168024940909085,0.0,0.0,0.02564068136363673,0.04691358492269693,False,5.98758053,6.0093353,26.178062,90.0,90.0,90.0,941.9227713682778,
0.0,2dm-3441,mp-2578,mp-2578,top-down,NiTe2,Ni1 Te2,AB2,Ni-Te,2,mp-2578_top-down-relax,164,P-3m1,Ni|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-12.50581373,-4.168604576666667,-8.32827867,-2.7760928899999997,-4.168604576666667,-2.7760928899999997,-8e-07,-8e-07,0.17162157000000056,0.05415879246376765,False,3.77191296,3.7719127831370396,22.594891,90.0,90.0,120.00000155109095,278.39676222592203,
1.5533000000000001,2dm-3442,mp-1079487,mp-1079487,top-down,Nb(SBr)2,Br2 Nb1 S2,AB2C2,Br-Nb-S,3,mp-1079487_top-down-relax,12,C2/m,Br|Nb|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.5533000000000001,-1.8222,-3.3755,False,False,-51.73255223,-5.173255223,-46.52884022,-4.652884022,-5.173255223,-4.652884022,-0.0,-0.0,,0,False,6.603884003740429,6.603203605213917,24.099679,90.0,90.0,60.41018477577799,913.8528758695144,
0.0,2dm-3443,mp-28616,mp-28616,top-down,NbTe5Pd,Nb1 Pd1 Te5,ABC5,Nb-Pd-Te,3,mp-28616_top-down-relax,26,Pmc2_1,Nb|Pd|Te,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-67.01476581,-4.786768986428571,-54.28698444,-3.8776417457142855,-4.786768986428571,-3.8776417457142855,0.0,0.0,0.08355148571428561,0.0014923164285693957,False,3.78205582,15.64991854,24.46329,90.0,90.0,90.0,1447.954381417571,
0.0,2dm-3444,mp-27440,mp-27440,top-down,ZrCl,Cl1 Zr1,AB,Cl-Zr,2,mp-27440_top-down-relax,164,P-3m1,Cl|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-25.90846535,-6.4771163375,-21.91668032,-5.47917008,-6.4771163375,-5.47917008,1.2e-06,1.2e-06,0.052964879999999326,0,False,3.44089396,3.447177739896827,25.87179,90.0,90.0,119.93970843237149,265.922818104344,
0.0,2dm-3445,mp-19917,mp-19917,top-down,ZrSiTe,Si1 Te1 Zr1,ABC,Si-Te-Zr,3,mp-19917_top-down-relax,129,P4/nmm,Si|Te|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-38.99794803,-6.499658005000001,-34.1776112,-5.696268533333334,-6.499658005000001,-5.696268533333334,-0.0001363,-0.0001363,0.06419344833333263,0,False,3.70417876,3.70417876,26.98147,90.0,90.0,90.0,370.2111386994485,
2.5888,2dm-3446,mp-28066,mp-28066,top-down,ThBrN,Br1 N1 Th1,ABC,Br-N-Th,3,mp-28066_top-down-relax,129,P4/nmm,Br|N|Th,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.5888,-0.1634,-2.7522,False,False,-46.54433547,-7.757389245,-42.83585927,-7.139309878333333,-7.757389245,-7.139309878333333,-0.0,-0.0,0.07197732000000023,0,False,4.05303357,4.05303357,25.804565,90.0,90.0,90.0,423.893682509622,
0.6292,2dm-3447,mp-158,mp-158,top-down,As,As1,A,As,1,mp-158_top-down-relax,53,Pmna,As,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.6292,-1.7601,-2.3893,False,False,-18.44149911,-4.6103747775,-17.2840549,-4.321013725,-4.6103747775,-4.321013725,-0.0,-0.0,0.13493800499999953,0.047695777500000425,False,3.70509148,4.69018996,22.423865,90.0,90.0,90.0,389.6725720874198,
0.6166,2dm-3448,mp-1079798,mp-1079798,top-down,Sn(CCl)2,C2 Cl2 Sn1,AB2C2,C-Cl-Sn,3,mp-1079798_top-down-relax,51,Pmma,C|Cl|Sn,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.6166,-4.2152,-4.8318,False,False,-53.07297837,-5.307297837,-47.31381579,-4.731381579,-5.307297837,-4.731381579,-2.2e-06,-2.2e-06,0.0652350850000003,0.5193542975000005,False,5.13778909,9.2844176,23.871326,90.0,90.0,90.0,1138.6951795551722,
1.8287,2dm-3449,mp-2247,mp-2247,top-down,AgN3,Ag1 N3,AB3,Ag-N,2,mp-2247_top-down-relax,49,Pccm,Ag|N,49,Pccm,mmm,orthorhombic,spglib,-P 2 2c,1.8287,-2.1804,-4.0091,False,False,-50.47669668,-6.309587085,-44.20318,-5.5253975,-6.309587085,-5.5253975,0.0,0.0,0.15049928374999944,0.3627008407150001,False,5.41362361,6.33049665,21.248845,90.0,90.0,90.0,728.2175972889733,
0.0,2dm-3450,mp-1031661,mp-1031661,top-down,KRbMg6O7,K1 Mg6 O7 Rb1,ABC6D7,K-Mg-O-Rb,4,mp-1031661_top-down-relax,99,P4mm,K|Mg|O|Rb,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-72.16836805,-4.811224536666667,-56.93485501,-3.7956570006666666,-4.811224536666667,-3.7956570006666666,-0.2178283,-0.2178283,0.016981309999999805,0.6395645290833318,False,4.13098956,4.13098956,30.383747,90.0,90.0,90.0,518.5009135829736,
2.2825,2dm-3451,mp-28253,mp-28253,top-down,LiBiO2,Bi1 Li1 O2,ABC2,Bi-Li-O,3,mp-28253_top-down-relax,57,Pbcm,Bi|Li|O,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,2.2825,-0.1037,-2.3862,False,False,-86.4927013,-5.40579383125,-73.37750758,-4.58609422375,-5.40579383125,-4.58609422375,0.0,0.0,0.05293053000000025,0.0004625477083344265,False,4.72963091,5.27709262,26.282917,90.0,90.0,90.0,655.9874502653236,
2.3606999999999996,2dm-3452,mp-12263,mp-12263,top-down,LiAuF4,Au1 F4 Li1,ABC4,Au-F-Li,3,mp-12263_top-down-relax,13,P2/c,Au|F|Li,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.3606999999999996,-5.1444,-7.5051,True,False,-45.73188715,-3.810990595833333,-33.32870387,-2.7773919891666665,-3.810990595833333,-2.7773919891666665,0.0,0.0,0.10991179166666676,0.03271919416666602,False,4.138592480778183,10.417817866725898,21.875986,90.0,90.0,87.0754858549481,941.956996527853,
0.0,2dm-3453,mp-23224,mp-23224,top-down,BiTe,Bi1 Te1,AB,Bi-Te,2,mp-23224_top-down-relax,164,P-3m1,Bi|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-44.48570616,-3.70714218,-31.68757109,-2.6406309241666666,-3.70714218,-2.6406309241666666,0.0,0.0,,0.006312034166666702,False,4.46766832,4.467668855093021,61.929356,90.0,90.0,120.00000344228721,1070.5059355914213,
0.0,2dm-3454,mp-1080067,mp-1080067,top-down,ErCoGe2,Co1 Er1 Ge2,ABC2,Co-Er-Ge,3,mp-1080067_top-down-relax,129,P4/nmm,Co|Er|Ge,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-44.05545231,-5.50693153875,-26.66657918,-3.3333223975,-5.50693153875,-3.3333223975,-0.0006174,-0.0006174,0.3609977849999999,0.34257048671875,False,4.06845268,4.06653312,26.764092,90.0,90.0,90.0,442.7984550672331,
2.1318,2dm-3455,mp-27922,mp-27922,top-down,GeI2,Ge1 I2,AB2,Ge-I,2,mp-27922_top-down-relax,164,P-3m1,Ge|I,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.1318,-1.3819,-3.5137,False,False,-8.68373995,-2.894579983333333,-5.60258872,-1.8675295733333332,-2.894579983333333,-1.8675295733333332,-0.0,-0.0,0.08260368222222225,0,False,4.26858487,4.268584239086092,23.515878,90.0,90.0,120.00000481182194,371.0731972509178,
0.0,2dm-3456,mp-22562,mp-22562,top-down,YS,S1 Y1,AB,S-Y,2,mp-22562_top-down-relax,129,P4/nmm,S|Y,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-28.33859384,-7.08464846,-25.02194679,-6.2554866975,-7.08464846,-6.2554866975,-0.0003528,-0.0003528,0.00511748749999974,0.20844328,False,3.815350961925362,3.815351011541793,23.289586,90.0,90.0,90.01291581856893,339.0242392375594,
1.2773999999999999,2dm-3457,mp-23164,mp-23164,top-down,Bi2Se3,Bi2 Se3,A2B3,Bi-Se,2,mp-23164_top-down-relax,11,P2_1/m,Bi|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.2773999999999999,-1.9086,-3.186,False,False,-39.92861268,-3.992861268,-30.95631797,-3.0956317970000002,-3.992861268,-3.0956317970000002,0.0,0.0,0.12410781599999998,0.04449913999999966,False,4.17151192,10.22844092,25.313899,90.0,90.0,90.0,1080.0950428968388,
1.7378000000000005,2dm-3458,mp-27770,mp-27770,top-down,RhCl3,Cl3 Rh1,AB3,Cl-Rh,2,mp-27770_top-down-relax,162,P-31m,Cl|Rh,162,P-31m,-3m,trigonal,spglib,-P 3 2,1.7378000000000005,-2.8627,-4.6005,False,False,-30.71501585,-3.83937698125,-24.13977275,-3.01747159375,-3.83937698125,-3.01747159375,-0.0,-0.0,0.07207118625000009,0,False,6.027637693974087,6.02763819397005,22.631236,90.0,90.0,119.9974570554449,712.1055151980448,
1.5379999999999998,2dm-3459,mp-22691,mp-22691,top-down,InSe,In1 Se1,AB,In-Se,2,mp-22691_top-down-relax,187,P-6m2,In|Se,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.5379999999999998,-1.483,-3.021,False,False,-14.52100629,-3.6302515725,-9.32661849,-2.3316546225,-3.6302515725,-2.3316546225,0.0,0.0,0.06369542249999993,0.0019452112499998009,False,4.05498125,4.054980657305679,25.367028,90.0,90.0,60.000002936688105,361.22505855691077,
0.5802,2dm-3460,mp-27849,mp-27849,top-down,TiBrN,Br1 N1 Ti1,ABC,Br-N-Ti,3,mp-27849_top-down-relax,59,Pmmn,Br|N|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.5802,-2.8118,-3.392,True,False,-44.00269904,-7.333783173333334,-39.60571727,-6.6009528783333336,-7.333783173333334,-6.6009528783333336,-0.0,-0.0,0.040889031666666575,0,False,3.3714667,3.94778684,25.497036,90.0,90.0,90.0,339.3612623371729,
2.3193,2dm-3461,mp-28458,mp-28458,top-down,ErSeI,Er1 I1 Se1,ABC,Er-I-Se,3,mp-28458_top-down-relax,59,Pmmn,Er|I|Se,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.3193,-1.2684,-3.5877,True,False,-29.26740122,-4.877900203333334,-24.40069518,-4.06678253,-4.877900203333334,-4.06678253,0.0,0.0,0.0608223799999994,0,False,4.17469099,5.5706348,26.649162,90.0,90.0,90.0,619.744354643018,
0.0,2dm-3462,mp-28754,mp-28754,top-down,Nb3GeTe6,Ge1 Nb3 Te6,AB3C6,Ge-Nb-Te,3,mp-28754_top-down-relax,26,Pmc2_1,Ge|Nb|Te,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-116.7724048,-5.83862024,-94.50343477,-4.7251717385,-5.83862024,-4.7251717385,-0.0001834,-0.0001834,,0.012253213333337953,False,6.53970908,11.69327915,23.782422,90.0,90.0,90.0,1818.6571222297835,
0.0,2dm-3463,mp-28019,mp-28019,top-down,NbCrSe5,Cr1 Nb1 Se5,ABC5,Cr-Nb-Se,3,mp-28019_top-down-relax,11,P2_1/m,Cr|Nb|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-82.43748764,-5.888391974285715,-71.33625778,-5.095446984285714,-5.888391974285715,-5.095446984285714,5.4685789,5.4685789,0.07716999714285677,0.002392234317462716,False,3.5255546,10.34625161,27.863875,90.0,90.0,90.0,1016.3703658505624,
2.5868,2dm-3464,mp-22883,mp-22883,top-down,PbI2,I2 Pb1,AB2,I-Pb,2,mp-22883_top-down-relax,164,P-3m1,I|Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.5868,-1.2002,-3.787,False,False,-8.74549062,-2.91516354,-5.89559218,-1.9651973933333335,-2.91516354,-1.9651973933333335,-0.0,-0.0,0.08593470333333308,0.007428764166666824,False,4.57831972,4.578319837634606,23.710443,90.0,90.0,60.000000849945316,430.4101954727943,
1.3653000000000002,2dm-3465,mp-25546,mp-25546,top-down,Mn(HO)2,H2 Mn1 O2,AB2C2,H-Mn-O,3,mp-25546_top-down-relax,164,P-3m1,H|Mn|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.3653000000000002,-0.8065,-2.1718,True,False,-30.45878167,-6.091756334,-26.82347125,-5.36469425,-6.091756334,-5.36469425,5.0144506,5.0144506,0.06630927999999958,0.02779340649999895,True,3.34059294,3.3405932952930377,24.123308,90.0,90.0,119.99999648176302,233.1388623958191,
0.0,2dm-3466,mp-1095516,mp-1095516,top-down,KFe2Se3,Fe2 K1 Se3,AB2C3,Fe-K-Se,3,mp-1095516_top-down-relax,51,Pmma,Fe|K|Se,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-62.50416332,-5.208680276666667,-46.41742349,-3.8681186241666663,-5.208680276666667,-3.8681186241666663,1.0970498,1.0970498,0.1293362766666668,0.06814652444444658,False,5.34565704,8.83353867,23.805451,90.0,90.0,90.0,1124.118824712312,
1.1188,2dm-3467,mp-22945,mp-22945,top-down,TeRhCl,Cl1 Rh1 Te1,ABC,Cl-Rh-Te,3,mp-22945_top-down-relax,11,P2_1/m,Cl|Rh|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.1188,-1.8435,-2.9623,True,False,-27.81439149,-4.635731915,-21.52237349,-3.5870622483333334,-4.635731915,-3.5870622483333334,-0.0,-0.0,0.09498294833333354,0,False,3.69756172,6.65392089,22.711027,90.0,90.0,90.0,558.7658283800561,
2.9427,2dm-3468,mp-22747,mp-22747,top-down,Pb(CO2)2,C2 O4 Pb1,AB2C4,C-O-Pb,3,mp-22747_top-down-relax,2,P-1,C|O|Pb,2,P-1,-1,triclinic,spglib,-P 1,2.9427,-1.3935,-4.3362,True,False,-100.16667543,-7.154762530714286,-91.11779774,-6.508414124285714,-7.154762530714286,-6.508414124285714,0.0,0.0,0.13151547642857064,0.11540815892857204,False,5.982207160244217,7.290719990497933,23.559421,90.0,90.0,99.34445377212222,1013.899313017618,
2.2522,2dm-3469,mp-25146,mp-25146,top-down,V2PbO6,O6 Pb1 V2,AB2C6,O-Pb-V,3,mp-25146_top-down-relax,12,C2/m,O|Pb|V,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.2522,-2.5609,-4.8131,False,False,-127.16024846,-7.064458247777778,-107.86598821,-5.992554900555556,-7.064458247777778,-5.992554900555556,0.0001732,0.0001732,0.08345212222222198,0.03484667791667029,True,3.73201374,8.153788797115233,29.526971,90.0,90.0,103.22946809831082,874.6620699089262,
2.9356999999999998,2dm-3470,mp-27878,mp-27878,top-down,NaSb5O8,Na1 O8 Sb5,AB5C8,Na-O-Sb,3,mp-27878_top-down-relax,1,P1,Na|O|Sb,1,P1,1,triclinic,spglib,P 1,2.9356999999999998,-0.5539,-3.4896,False,False,-79.87996056,-5.705711468571429,-70.84222829,-5.060159163571428,-5.705711468571429,-5.060159163571428,-0.0,-0.0,0.18761617107142925,0.09603116848214288,False,7.147314970376548,7.306455251724207,23.775741,90.0,90.0,83.15722391730102,1232.7615732548045,
0.0,2dm-3471,mp-28919,mp-28919,top-down,Hf3Te2,Hf3 Te2,A2B3,Hf-Te,2,mp-28919_top-down-relax,123,P4/mmm,Hf|Te,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-39.13862955,-7.82772591,-33.19901167,-6.639802334,-7.82772591,-6.639802334,-6e-07,-6e-07,0.07883914800000014,0,False,3.6970344,3.6970344,26.086801,90.0,90.0,90.0,356.556048791626,
1.6539000000000001,2dm-3472,mp-28153,mp-28153,top-down,Ca(AuF6)2,Au2 Ca1 F12,AB2C12,Au-Ca-F,3,mp-28153_top-down-relax,115,P-4m2,Au|Ca|F,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,1.6539000000000001,-6.5237,-8.1776,True,False,-52.7378842,-3.515858946666667,-36.40215233,-2.4268101553333334,-3.515858946666667,-2.4268101553333334,0.0,0.0,0.023303072000000036,0,False,5.68070149,5.68070149,27.591002,90.0,90.0,90.0,890.3718271662472,
0.9331,2dm-3473,mp-27910,mp-27910,top-down,Bi2Te2S,Bi2 S1 Te2,AB2C2,Bi-S-Te,3,mp-27910_top-down-relax,164,P-3m1,Bi|S|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9331,-0.8745,-1.8076,False,False,-19.59481888,-3.9189637759999996,-15.22183041,-3.0443660820000003,-3.9189637759999996,-3.0443660820000003,-0.0,-0.0,0.06965631399999994,0,False,4.28828515,4.288285023833254,27.069458,90.0,90.0,59.99999894961281,431.0994677895064,
1.9513999999999998,2dm-3474,mp-2798,mp-2798,top-down,SiP,P1 Si1,AB,P-Si,2,mp-2798_top-down-relax,12,C2/m,P|Si,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.9513999999999998,-1.0603,-3.0117,False,False,-66.81547146,-5.5679559549999995,-65.68282595,-5.473568829166666,-5.5679559549999995,-5.473568829166666,-0.0,-0.0,0.04988357750000105,0,False,3.54518903,10.476044962531152,24.729076,90.0,90.0,99.7415733457657,905.1841538586747,
0.6333,2dm-3475,mp-27947,mp-27947,top-down,Sn(SbTe2)2,Sb2 Sn1 Te4,AB2C4,Sb-Sn-Te,3,mp-27947_top-down-relax,164,P-3m1,Sb|Sn|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6333,0.4241,-0.2092,False,False,-25.97653147,-3.7109330671428573,-21.13028722,-3.01861246,-3.7109330671428573,-3.01861246,-0.0,-0.0,,0.7360829014285706,False,4.37465959,4.374659836849748,31.124633,90.0,90.0,60.0000017909796,515.8499968107387,
1.3769000000000002,2dm-3476,mp-22959,mp-22959,top-down,AgClO2,Ag1 Cl1 O2,ABC2,Ag-Cl-O,3,mp-22959_top-down-relax,54,Pcca,Ag|Cl|O,54,Pcca,mmm,orthorhombic,spglib,-P 2a 2ac,1.3769000000000002,-1.2524,-2.6293,False,False,-56.2625941,-3.51641213125,-41.57453633,-2.598408520625,-3.51641213125,-2.598408520625,0.0,0.0,0.06181426562499981,0.19899019124999917,False,5.98568103,6.09623711,24.986493,90.0,90.0,90.0,911.7603983956898,
0.8565,2dm-3477,mp-28479,mp-28479,top-down,Sc2CCl2,C1 Cl2 Sc2,AB2C2,C-Cl-Sc,3,mp-28479_top-down-relax,164,P-3m1,C|Cl|Sc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.8565,-2.0023,-2.8588,False,False,-33.30229946,-6.660459892,-29.07033261,-5.814066522,-6.660459892,-5.814066522,-0.0,-0.0,0.023504169999999824,0,False,3.43251466,3.4325143282277337,25.805205,90.0,90.0,119.99999356017408,263.30719884017753,
2.8199,2dm-3478,mp-28077,mp-28077,top-down,PbBr2,Br2 Pb1,AB2,Br-Pb,2,mp-28077_top-down-relax,11,P2_1/m,Br|Pb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.8199,-1.9876,-4.8075,False,False,-19.54570413,-3.2576173550000003,-13.9667971,-2.327799516666667,-3.2576173550000003,-2.327799516666667,0.0,0.0,,0,False,4.41279335,7.59527037,23.114475,90.0,90.0,90.0,774.7130324927919,
3.4299,2dm-3479,mp-19387,mp-19387,top-down,CdWO4,Cd1 O4 W1,ABC4,Cd-O-W,3,mp-19387_top-down-relax,13,P2/c,Cd|O|W,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.4299,-1.8662,-5.2961,False,False,-76.03985919,-6.3366549325,-63.93665966,-5.328054971666666,-6.3366549325,-5.328054971666666,-0.0,-0.0,0.14658973166666733,0,True,5.234528951563879,5.014376412670793,24.381779,90.0,90.0,95.2301173018112,637.3060206151703,
0.0,2dm-3480,mp-1006619,mp-1006619,top-down,Sn3PO6,O6 P1 Sn3,AB3C6,O-P-Sn,3,mp-1006619_top-down-relax,7,Pc,O|P|Sn,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-125.55249876,-6.277624938000001,-106.01177277,-5.3005886385,-6.277624938000001,-5.3005886385,0.7669363,0.7669363,,0.16184016325000883,False,4.988424790107674,11.35469449515222,24.088605,90.0,90.0,95.85647594930349,1357.3062427573834,
0.0,2dm-3481,mp-23019,mp-23019,top-down,UNCl,Cl1 N1 U1,ABC,Cl-N-U,3,mp-23019_top-down-relax,129,P4/nmm,Cl|N|U,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-52.49214358,-8.748690596666666,-48.30648392,-8.051080653333333,-8.748690596666666,-8.051080653333333,4.0015051,4.0015051,0.0766643449999993,0,False,3.78522092,3.78522092,25.395326,90.0,90.0,90.0,363.86162570291407,
0.8441000000000001,2dm-3482,mp-2441,mp-2441,top-down,Cd3P2,Cd3 P2,A2B3,Cd-P,2,mp-2441_top-down-relax,115,P-4m2,Cd|P,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.8441000000000001,-2.1141,-2.9582,True,False,-51.47308237,-2.5736541185,-22.31438113,-1.1157190565000001,-2.5736541185,-1.1157190565000001,0.0,0.0,,0.2147798040000004,False,9.01641938,9.01641938,28.725674,90.0,90.0,90.0,2335.2771779568634,
0.7224000000000004,2dm-3483,mp-28375,mp-28375,top-down,Ta2AgF12,Ag1 F12 Ta2,AB2C12,Ag-F-Ta,3,mp-28375_top-down-relax,2,P-1,Ag|F|Ta,2,P-1,-1,triclinic,spglib,-P 1,0.7224000000000004,-6.2436,-6.966,False,False,-91.23030565,-6.082020376666667,-74.90527598,-4.993685065333334,-6.082020376666667,-4.993685065333334,0.989861,0.989861,0.028988121333332728,0,False,5.230900471611535,5.572135709988308,27.898945,90.0,90.0,63.01279469061589,724.6298296129601,
2.6652,2dm-3484,mp-28067,mp-28067,top-down,ThIN,I1 N1 Th1,ABC,I-N-Th,3,mp-28067_top-down-relax,129,P4/nmm,I|N|Th,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.6652,0.4274,-2.2378,False,False,-45.27183709,-7.545306181666667,-41.49057007,-6.915095011666666,-7.545306181666667,-6.915095011666666,0.0,0.0,0.05343921833333365,0,False,4.11954999,4.11954999,26.296506,90.0,90.0,90.0,446.26990716059913,
3.9477,2dm-3485,mp-22881,mp-22881,top-down,CdCl2,Cd1 Cl2,AB2,Cd-Cl,2,mp-22881_top-down-relax,164,P-3m1,Cd|Cl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.9477,-2.0655,-6.0132,True,False,-7.86727748,-2.622425826666667,-4.89739715,-1.6324657166666665,-2.622425826666667,-1.6324657166666665,0.0,0.0,0.07026742333333358,0,False,3.86105157,3.861051441976728,22.865228,90.0,90.0,59.99999898883025,295.20068014336795,
0.0,2dm-3486,mp-20826,mp-20826,top-down,CuTe,Cu1 Te1,AB,Cu-Te,2,mp-20826_top-down-relax,59,Pmmn,Cu|Te,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-14.73074937,-3.6826873425,-6.9447967,-1.736199175,-3.6826873425,-1.736199175,-0.0,-0.0,0.07951349499999982,0,False,3.2171911,3.99678749,23.88941,90.0,90.0,90.0,307.1802857153146,
0.0,2dm-3487,mp-27924,mp-27924,top-down,TbBr,Br1 Tb1,AB,Br-Tb,2,mp-27924_top-down-relax,164,P-3m1,Br|Tb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.4116549,-4.352913725,-13.11176032,-3.27794008,-4.352913725,-3.27794008,1.5042518,1.5042518,0.04730218250000018,0.01658148472222276,False,3.79312563,3.7931249697083884,26.638439,90.0,90.0,59.99999415440596,331.92025558668826,
2.9909999999999997,2dm-3488,mp-27358,mp-27358,top-down,Se2O5,O5 Se2,A2B5,O-Se,2,mp-27358_top-down-relax,14,P2_1/c,O|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.9909999999999997,-3.7484,-6.7394,True,False,-141.37386554,-5.049066626428571,-126.09035573,-4.503226990357143,-5.049066626428571,-4.503226990357143,-0.0,-0.0,,0,False,7.00153819,13.81210561,22.231683,90.0,90.0,90.0,2149.936800782557,
1.0971000000000002,2dm-3489,mp-22777,mp-22777,top-down,NaN3,N3 Na1,AB3,N-Na,2,mp-22777_top-down-relax,47,Pmmm,N|Na,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,1.0971000000000002,-2.1182,-3.2153,False,False,-22.82377942,-5.705944855,-20.34433345,-5.0860833625,-5.705944855,-5.0860833625,2.0205619,2.0205619,,0.9756675474999996,False,5.58623713,4.71167378,20.039436,90.0,90.0,90.0,527.4485165890043,
2.809,2dm-3490,mp-23334,mp-23334,top-down,Bi2TeO5,Bi2 O5 Te1,AB2C5,Bi-O-Te,3,mp-23334_top-down-relax,39,Aem2,Bi|O|Te,39,Aem2,mm2,orthorhombic,spglib,A 2 -2c,2.809,0.9803,-1.8287,True,False,-180.79562703,-5.6498633446875,-155.58667653,-4.8620836415625,-5.6498633446875,-4.8620836415625,0.0,0.0,0.05863571531249967,0.0012066685546887612,False,5.53517906,8.784645659961969,30.148236,90.0,90.0,108.36374234940216,1391.29307448268,
1.1555,2dm-3491,mp-28095,mp-28095,top-down,Au2Se2O7,Au2 O7 Se2,A2B2C7,Au-O-Se,3,mp-28095_top-down-relax,32,Pba2,Au|O|Se,32,Pba2,mm2,orthorhombic,spglib,P 2 -2ab,1.1555,-3.7207,-4.8762,True,False,-104.9439309,-4.770178677272727,-87.90222377,-3.995555625909091,-4.770178677272727,-3.995555625909091,0.0,0.0,,0.03164408409090935,False,7.12758601,11.37612629,22.612811,90.0,90.0,90.0,1833.5443713981865,
0.8867999999999998,2dm-3492,mp-1079461,mp-1079461,top-down,Ag2IOF,Ag2 F1 I1 O1,ABCD2,Ag-F-I-O,4,mp-1079461_top-down-relax,4,P2_1,Ag|F|I|O,4,P2_1,2,monoclinic,spglib,P 2yb,0.8867999999999998,-1.4105,-2.2973,False,False,-31.19196236,-3.119196236,-19.05055765,-1.9050557649999997,-3.119196236,-1.9050557649999997,0.0,0.0,0.09846809800000011,0.2569306849651509,False,5.82016019,4.22033007,22.898921,90.0,90.0,90.0,562.4661292476627,
0.0,2dm-3493,mp-1080310,mp-1080310,top-down,CeSe2,Ce1 Se2,AB2,Ce-Se,2,mp-1080310_top-down-relax,11,P2_1/m,Ce|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-68.97952134,-5.748293445000001,-60.73867969,-5.0615566408333335,-5.748293445000001,-5.0615566408333335,1.7218572,1.7218572,0.11099544833333308,0.18575895958333266,False,5.54068344,5.53465892,29.175602,90.0,90.0,90.0,894.6929722852929,
2.9665000000000004,2dm-3494,mp-22997,mp-22997,top-down,PbBrCl,Br1 Cl1 Pb1,ABC,Br-Cl-Pb,3,mp-22997_top-down-relax,11,P2_1/m,Br|Cl|Pb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.9665000000000004,-1.9857,-4.9522,False,False,-20.55063456,-3.4251057599999997,-14.95851171,-2.493085285,-3.4251057599999997,-2.493085285,0.0,0.0,,0.013108791666666786,False,4.36647095,7.54681242,23.097429,90.0,90.0,90.0,761.128127249841,
1.7685999999999997,2dm-3495,mp-27725,mp-27725,top-down,AuI,Au1 I1,AB,Au-I,2,mp-27725_top-down-relax,67,Cmme,Au|I,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,1.7685999999999997,-0.9041,-2.6727,False,False,-9.80748074,-2.451870185,-5.46563714,-1.366409285,-2.451870185,-1.366409285,0.0,0.0,0.08900379124999991,0,False,4.256698941081135,4.256698941081135,24.122461,90.0,90.0,92.48082612689291,436.67693752358116,
1.1298000000000001,2dm-3496,mp-27684,mp-27684,top-down,Tl4O3,O3 Tl4,A3B4,O-Tl,2,mp-27684_top-down-relax,11,P2_1/m,O|Tl,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.1298000000000001,-0.0551,-1.1849,False,False,-57.47865886,-4.10561849,-38.68593951,-2.7632813935714284,-4.10561849,-2.7632813935714284,0.0,0.0,0.0438732685714287,0,False,3.53688944,7.71573024,27.762595,90.0,90.0,90.0,757.6324669950681,
0.07329999999999992,2dm-3497,mp-22693,mp-22693,top-down,Te2W,Te2 W1,AB2,Te-W,2,mp-22693_top-down-relax,11,P2_1/m,Te|W,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.07329999999999992,-1.108,-1.1813,False,True,-39.08561999,-6.514269998333333,-33.54273807,-5.590456345,-6.514269998333333,-5.590456345,0.0,0.0,0.08463002583333346,0,False,3.52591664,6.31010442,24.19467,90.0,90.0,90.0,538.3048459771056,
0.0,2dm-3498,mp-23062,mp-23062,top-down,YCI,C1 I1 Y1,ABC,C-I-Y,3,mp-23062_top-down-relax,12,C2/m,C|I|Y,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-39.60525065,-6.600875108333334,-36.25764744,-6.04294124,-6.600875108333334,-6.04294124,1.02e-05,1.02e-05,0.037020025000000345,0,False,3.91114629,4.143442373854822,26.982062,90.0,90.0,61.83787341863901,385.4959120960756,
3.9732000000000003,2dm-3499,mp-17708,mp-17708,top-down,Ge3Sb2O9,Ge3 O9 Sb2,A2B3C9,Ge-O-Sb,3,mp-17708_top-down-relax,174,P-6,Ge|O|Sb,174,P-6,-6,hexagonal,spglib,P -6,3.9732000000000003,-1.0443,-5.0175,False,False,-87.35901353,-6.239929537857143,-73.54364897,-5.253117783571429,-6.239929537857143,-5.253117783571429,-0.0,-0.0,0.15242273035714238,0.03874342553571708,False,7.23134142,7.231341118963282,25.093042,90.0,90.0,119.99999671110612,1136.3750112019852,
2.1948999999999996,2dm-3500,mp-28178,mp-28178,top-down,NaNbCl6,Cl6 Na1 Nb1,ABC6,Cl-Na-Nb,3,mp-28178_top-down-relax,4,P2_1,Cl|Na|Nb,4,P2_1,2,monoclinic,spglib,P 2yb,2.1948999999999996,-3.1288,-5.3237,True,False,-66.89564492,-4.1809778075,-56.16622942,-3.51038933875,-4.1809778075,-3.51038933875,-0.0,-0.0,0.052084096562500015,0.006812940208333451,False,6.30762177,6.75270059,29.484264,90.0,90.0,90.0,1255.8374457884722,
0.0,2dm-3501,mp-1074652,mp-1074652,top-down,Mg2Si,Mg2 Si1,AB2,Mg-Si,2,mp-1074652_top-down-relax,13,P2/c,Mg|Si,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-29.42281903,-2.4519015858333333,-14.40606419,-1.2005053491666666,-2.4519015858333333,-1.2005053491666666,3.9e-06,3.9e-06,0.47601308666666675,0.5334808944999998,False,5.799077011267488,5.889508500421865,28.824571,90.0,90.0,113.95702571929725,899.6546441682787,
0.8259000000000001,2dm-3502,mp-23273,mp-23273,top-down,TeI,I1 Te1,AB,I-Te,2,mp-23273_top-down-relax,51,Pmma,I|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.8259000000000001,-1.8271,-2.653,True,False,-38.23986812,-2.3899917575,-31.82857982,-1.98928623875,-2.3899917575,-1.98928623875,-0.0,-0.0,0.09840854312499969,0.025157293749999976,False,8.187163657145259,9.9862834940866,24.867373,90.0,90.0,89.9245652946223,2033.1381745758683,
0.0,2dm-3503,mp-20612,mp-20612,top-down,NaMnAs,As1 Mn1 Na1,ABC,As-Mn-Na,3,mp-20612_top-down-relax,129,P4/nmm,As|Mn|Na,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-31.66285744,-5.277142906666667,-22.32117167,-3.720195278333333,-5.277142906666667,-3.720195278333333,2.9949152,2.9949152,0.09317531500000031,0.07344978888889031,False,3.78370433,3.78370433,24.997996,90.0,90.0,90.0,357.88177131893116,
0.6517,2dm-3504,mp-1078510,mp-1078510,top-down,Na2ZnCl4O3,Cl4 Na2 O3 Zn1,AB2C3D4,Cl-Na-O-Zn,4,mp-1078510_top-down-relax,157,P31m,Cl|Na|O|Zn,157,P31m,3m,trigonal,spglib,P 3 -2,0.6517,-5.1456,-5.7973,False,False,-29.39709656,-2.9397096560000002,-20.33106488,-2.033106488,-2.9397096560000002,-2.033106488,6.0064055,6.0064055,0.4197313829999998,0.7255063512187498,False,6.784805970876337,6.784805779075515,22.758722,90.0,90.0,120.19727385506113,905.4961344697239,
1.4542000000000002,2dm-3505,mp-25569,mp-25569,top-down,Mn2NiO6,Mn2 Ni1 O6,AB2C6,Mn-Ni-O,3,mp-25569_top-down-relax,162,P-31m,Mn|Ni|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,1.4542000000000002,-4.9904,-6.4446,False,False,-56.25632104,-6.250702337777778,-44.81140189,-4.979044654444444,-6.250702337777778,-4.979044654444444,5.9990738,5.9990738,0.05141581222222236,0.07059269569444293,True,4.98186201,4.983592755282716,21.913445,90.0,90.0,119.98851901877525,471.2222206725058,
1.2376,2dm-3506,mp-2793,mp-2793,top-down,AuSe,Au1 Se1,AB,Au-Se,2,mp-2793_top-down-relax,10,P2/m,Au|Se,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.2376,-3.118,-4.3556,False,False,-13.88467988,-3.47116997,-9.39122827,-2.3478070675,-3.47116997,-2.3478070675,0.0,0.0,0.16884184000000024,0,False,3.67680504,6.24337376,22.522908,90.0,90.0,90.0,517.028400860868,
4.1537,2dm-3507,mp-24422,mp-24422,top-down,CaHBr,Br1 Ca1 H1,ABC,Br-Ca-H,3,mp-24422_top-down-relax,129,P4/nmm,Br|Ca|H,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,4.1537,-0.1646,-4.3183,False,False,-22.07510383,-3.6791839716666668,-18.97222427,-3.1620373783333338,-3.6791839716666668,-3.1620373783333338,0.0,0.0,0.04986573833333319,0,False,3.80130814,3.80130814,25.325749,90.0,90.0,90.0,365.95564405044416,
0.0,2dm-3508,mp-28753,mp-28753,top-down,NdI2,I2 Nd1,AB2,I-Nd,2,mp-28753_top-down-relax,123,P4/mmm,I|Nd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-11.73131914,-3.9104397133333335,-9.61038334,-3.2034611133333333,-3.9104397133333335,-3.2034611133333333,4.7e-06,4.7e-06,0.09482645333333295,0,False,3.86894994,3.86894994,23.775734,90.0,90.0,90.0,355.89358032867364,
3.9402,2dm-3509,mp-27231,mp-27231,top-down,Li2TeO3,Li2 O3 Te1,AB2C3,Li-O-Te,3,mp-27231_top-down-relax,12,C2/m,Li|O|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,3.9402,0.3707,-3.5695,False,False,-63.66554415,-5.3054620125000005,-57.39720926,-4.783100771666667,-5.3054620125000005,-4.783100771666667,-0.0,-0.0,0.04195536041666692,0.0014259316666693778,False,5.16308396,5.433745008069835,24.3819,90.0,90.0,61.63449568331459,601.9029417199108,
4.7336,2dm-3510,mp-23068,mp-23068,top-down,NdBrO,Br1 Nd1 O1,ABC,Br-Nd-O,3,mp-23068_top-down-relax,129,P4/nmm,Br|Nd|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,4.7336,0.3674,-4.3662,True,False,-39.95166207,-6.658610345,-35.99273264,-5.998788773333334,-6.658610345,-5.998788773333334,0.0,0.0,0.06387448166666676,0,False,3.99115944,3.99115944,25.694262,90.0,90.0,90.0,409.2929868289886,
3.3015,2dm-3511,mp-27437,mp-27437,top-down,Zr(IO3)4,I4 O12 Zr1,AB4C12,I-O-Zr,3,mp-27437_top-down-relax,85,P4/n,I|O|Zr,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,3.3015,-1.5961,-4.8976,True,False,-174.93599657,-5.145176369705882,-155.51658639,-4.574017246764705,-5.145176369705882,-4.574017246764705,-0.0,-0.0,0.10532230705882473,0.015042857352940864,False,8.4127279,8.4127279,26.720336,90.0,90.0,90.0,1891.104812084276,
1.9341,2dm-3512,mp-19000,mp-19000,top-down,VPO5,O5 P1 V1,ABC5,O-P-V,3,mp-19000_top-down-relax,129,P4/nmm,O|P|V,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.9341,-4.0103,-5.9444,False,False,-102.89501891,-7.349644207857144,-92.63492186,-6.616780132857143,-7.349644207857144,-6.616780132857143,-0.0001299,-0.0001299,0.07157875571428551,0.020047459285715163,True,6.22870604,6.22870604,22.191196,90.0,90.0,90.0,860.9469254649373,
0.0,2dm-3513,mp-1984,mp-1984,top-down,TaS2,S2 Ta1,AB2,S-Ta,2,mp-1984_top-down-relax,187,P-6m2,S|Ta,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-23.25294855,-7.75098285,-21.48474681,-7.16158227,-7.75098285,-7.16158227,0.10007,0.10007,0.08845117666666624,0.0026724900000001384,False,3.34494875,3.344948544193089,23.127452,90.0,90.0,119.99999224475437,224.0976814670479,
0.7069999999999999,2dm-3514,mp-19013,mp-19013,top-down,LiV2O5,Li1 O5 V2,AB2C5,Li-O-V,3,mp-19013_top-down-relax,59,Pmmn,Li|O|V,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.7069999999999999,-2.6717,-3.3787,True,False,-112.63819346,-7.03988709125,-96.97708731,-6.061067956875,-7.03988709125,-6.061067956875,1.9991646,1.9991646,0.1450377275000001,0.15835306374999902,True,3.67506919,11.32712539,27.002387,90.0,90.0,90.0,1124.0545433287778,
0.0,2dm-3515,mp-22992,mp-22992,top-down,TiClO,Cl1 O1 Ti1,ABC,Cl-O-Ti,3,mp-22992_top-down-relax,59,Pmmn,Cl|O|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-43.15260995,-7.192101658333333,-38.06374223,-6.3439570383333335,-7.192101658333333,-6.3439570383333335,2.0043158,2.0043158,0.037170313333333205,0.015045169814821513,False,3.26358262,3.95464653,25.236557,90.0,90.0,90.0,325.71097140793665,
0.0,2dm-3516,mp-27513,mp-27513,top-down,Sc7Cl10,Cl10 Sc7,A7B10,Cl-Sc,2,mp-27513_top-down-relax,12,C2/m,Cl|Sc,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-91.61499822,-5.389117542352942,-74.4050406,-4.376767094117647,-5.389117542352942,-4.376767094117647,0.0575755,0.0575755,,0.0024179588235293537,False,3.52768867,15.710270759612039,26.604823,90.0,90.0,96.44637946906906,1465.1419056928019,
1.599,2dm-3517,mp-22917,mp-22917,top-down,CuBr,Br1 Cu1,AB,Br-Cu,2,mp-22917_top-down-relax,129,P4/nmm,Br|Cu,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.599,-1.7148,-3.3138,True,False,-12.46455974,-3.116139935,-5.01170028,-1.25292507,-3.116139935,-1.25292507,-0.0,-0.0,0.07304343499999999,0.0020549399999998386,False,3.81995058,3.81995058,23.172597,90.0,90.0,90.0,338.1350552697531,
1.8212999999999995,2dm-3518,mp-23395,mp-23395,top-down,Hg2ClO,Cl1 Hg2 O1,ABC2,Cl-Hg-O,3,mp-23395_top-down-relax,13,P2/c,Cl|Hg|O,13,P2/c,2/m,monoclinic,spglib,-P 2yc,1.8212999999999995,-3.6312,-5.4525,True,False,-35.03437747,-2.189648591875,-16.47973996,-1.0299837475,-2.189648591875,-1.0299837475,0.0,0.0,,0.07666713874999997,False,6.04348568,13.34884963,23.439699,90.0,90.0,90.0,1890.9644695663308,
5.2256,2dm-3519,mp-2173,mp-2173,top-down,P2O5,O5 P2,A2B5,O-P,2,mp-2173_top-down-relax,31,Pmn2_1,O|P,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,5.2256,-2.2222,-7.4478,True,False,-97.77908282,-6.984220201428571,-91.5248034,-6.537485957142857,-6.984220201428571,-6.537485957142857,0.0,0.0,0.11781322892857204,0.04177049571428437,False,4.9132248,7.35106738,25.596444,90.0,90.0,90.0,924.478198241948,
0.0,2dm-3520,mp-20235,mp-20235,top-down,CaMnGe,Ca1 Ge1 Mn1,ABC,Ca-Ge-Mn,3,mp-20235_top-down-relax,129,P4/nmm,Ca|Ge|Mn,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-32.8118472,-5.4686412,-19.52772516,-3.2546208599999997,-5.4686412,-3.2546208599999997,4.7033759,4.7033759,0.1790337333333336,0.23464947999999808,False,3.90526111,3.90526111,24.740133,90.0,90.0,90.0,377.31336009582526,
2.5628,2dm-3521,mp-2632,mp-2632,top-down,TlF3,F3 Tl1,AB3,F-Tl,2,mp-2632_top-down-relax,26,Pmc2_1,F|Tl,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,2.5628,-5.4486,-8.0114,False,False,-29.73857206,-3.7173215075,-19.87852757,-2.48481594625,-3.7173215075,-2.48481594625,-0.0,-0.0,0.17048598812500027,0,False,4.62451587,5.90137117,22.613035,90.0,90.0,90.0,617.1319906322732,
0.2567000000000004,2dm-3522,mp-18934,mp-18934,top-down,LiV2O5,Li1 O5 V2,AB2C5,Li-O-V,3,mp-18934_top-down-relax,59,Pmmn,Li|O|V,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.2567000000000004,-4.4634,-4.7201,False,,-112.83996488,-7.052497805,-97.19026639,-6.074391649375,-7.052497805,-6.074391649375,2.0050303,2.0050303,,0.14574234999999902,True,3.72052531,11.19348861,24.320595,90.0,90.0,90.0,1012.8471739609859,
2.2963999999999993,2dm-3523,mp-27449,mp-27449,top-down,GaTeCl,Cl1 Ga1 Te1,ABC,Cl-Ga-Te,3,mp-27449_top-down-relax,31,Pmn2_1,Cl|Ga|Te,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.2963999999999993,-1.7994,-4.0958,False,False,-20.30231999,-3.3837199983333335,-13.73102679,-2.288504465,-3.3837199983333335,-2.288504465,-0.0,-0.0,0.0795949574999999,0,False,4.12901921,5.84637159,25.296984,90.0,90.0,90.0,610.6636437005772,
2.6005000000000003,2dm-3524,mp-27127,mp-27127,top-down,Te4O9,O9 Te4,A4B9,O-Te,2,mp-27127_top-down-relax,147,P-3,O|Te,147,P-3,-3,trigonal,spglib,-P 3,2.6005000000000003,-1.9616,-4.5621,False,False,-138.83648958,-5.339864983846154,-124.89561521,-4.803677508076923,-5.339864983846154,-4.803677508076923,-0.0,-0.0,0.11059529730769224,0.026467740192307687,False,9.43112713,9.431126733348355,22.777848,90.0,90.0,59.99999857366691,1754.5691778107232,
0.0,2dm-3525,mp-20662,mp-20662,top-down,Sn4Pt,Pt1 Sn4,AB4,Pt-Sn,2,mp-20662_top-down-relax,125,P4/nbm,Pt|Sn,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-45.45085346,-4.545085346,-23.59172065,-2.359172065,-4.545085346,-2.359172065,0.0,0.0,0.2468146,0.14700756399999992,False,6.68421407,6.67477082,22.903975,90.0,90.0,90.0,1021.8745189638807,
0.0,2dm-3526,mp-28677,mp-28677,top-down,BiS,Bi1 S1,AB,Bi-S,2,mp-28677_top-down-relax,26,Pmc2_1,Bi|S,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-81.39972855,-4.0699864275,-63.17249539,-3.1586247695000003,-4.0699864275,-3.1586247695000003,-4.12e-05,-4.12e-05,0.009361510999999823,0.22900516041666563,False,5.63090851,15.17380679,23.134346,90.0,90.0,90.0,1976.6521426317186,
0.10970000000000013,2dm-3527,mp-23240,mp-23240,top-down,CoCl2,Cl2 Co1,AB2,Cl-Co,2,mp-23240_top-down-relax,164,P-3m1,Cl|Co,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.10970000000000013,-3.7821,-3.8918,False,False,-12.40521024,-4.13507008,-9.79154448,-3.26384816,-4.13507008,-3.26384816,2.9994669,2.9994669,0.06720754999999956,0,False,3.48588945,3.485889349889704,22.66896,90.0,90.0,59.99999895509613,238.55549827959808,
0.0,2dm-3528,mp-22253,mp-22253,top-down,Zn(InS2)2,In2 S4 Zn1,AB2C4,In-S-Zn,3,mp-22253_top-down-relax,156,P3m1,In|S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,False,-27.09489088,-3.870698697142857,-20.09071638,-2.87010234,-3.870698697142857,-2.87010234,0.0,0.0,,0.0766575183928575,False,3.9103158,3.91031610229092,29.537275,90.0,90.0,120.00000590234413,391.1332452608656,
1.0705,2dm-3529,mp-27361,mp-27361,top-down,Nb(SeCl)2,Cl2 Nb1 Se2,AB2C2,Cl-Nb-Se,3,mp-27361_top-down-relax,12,C2/m,Cl|Nb|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.0705,-2.0053,-3.0758,True,False,-50.70464041,-5.070464041,-44.70268102,-4.470268102,-5.070464041,-4.470268102,-0.0,-0.0,0.0690215089999997,0.004917268688889642,False,6.381818934565177,6.573713208202946,24.391124,90.0,90.0,60.960470081849934,894.6230436905672,
1.8934,2dm-3530,mp-1943,mp-1943,top-down,GaSe,Ga1 Se1,AB,Ga-Se,2,mp-1943_top-down-relax,187,P-6m2,Ga|Se,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.8934,-1.5948,-3.4882,False,False,-15.39939566,-3.849848915,-9.91529003,-2.4788225075,-3.849848915,-2.4788225075,0.0,0.0,0.043582685000000065,0.002109291250000034,False,3.80243072,3.802430589251681,24.817544,90.0,90.0,120.00000983709084,310.7506131356271,
0.8754999999999997,2dm-3531,mp-2160,mp-2160,top-down,Sb2Se3,Sb2 Se3,A2B3,Sb-Se,2,mp-2160_top-down-relax,11,P2_1/m,Sb|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.8754999999999997,-2.0095,-2.885,False,False,-39.81380003,-3.9813800030000004,-35.73573085,-3.5735730850000005,-3.9813800030000004,-3.5735730850000005,-0.0,-0.0,0.13072475849999954,0,False,4.03548593,11.08418288,25.244314,90.0,90.0,90.0,1129.179782314886,
0.0,2dm-3532,mp-15605,mp-15605,top-down,ScSi3Ni2,Ni2 Sc1 Si3,AB2C3,Ni-Sc-Si,3,mp-15605_top-down-relax,129,P4/nmm,Ni|Sc|Si,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-73.31684827,-6.1097373558333326,-54.89419545,-4.5745162875,-6.1097373558333326,-4.5745162875,6.52e-05,6.52e-05,0.27845646250000033,0.26099557958333275,False,3.64894959,3.64894959,29.534173,90.0,90.0,90.0,393.2425845475348,
1.9820999999999995,2dm-3533,mp-29015,mp-29015,top-down,CaThBr6,Br6 Ca1 Th1,ABC6,Br-Ca-Th,3,mp-29015_top-down-relax,25,Pmm2,Br|Ca|Th,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,1.9820999999999995,-2.4765,-4.4586,True,False,-33.59870669,-4.19983833625,-28.75979525,-3.59497440625,-4.19983833625,-3.59497440625,0.0,0.0,0.1018409762500001,0.062238488750000265,False,4.1452829,9.15865719,24.345004,90.0,90.0,90.0,924.2635553786081,
0.0,2dm-3534,mp-24846,mp-24846,top-down,Sr3Co2Cl2O5,Cl2 Co2 O5 Sr3,A2B2C3D5,Cl-Co-O-Sr,4,mp-24846_top-down-relax,123,P4/mmm,Cl|Co|O|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-67.09756865,-5.591464054166667,-57.31043275,-4.775869395833333,-5.591464054166667,-4.775869395833333,4.079077,4.079077,0.008635941666666369,0.053161477031254734,True,3.86992515,3.86992515,29.982184,90.0,90.0,90.0,449.02280186907944,
1.9599000000000002,2dm-3535,mp-29234,mp-29234,top-down,InTeI,I1 In1 Te1,ABC,I-In-Te,3,mp-29234_top-down-relax,14,P2_1/c,I|In|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.9599000000000002,-1.589,-3.5489,False,False,-34.75257472,-2.8960478933333333,-21.92239935,-1.8268666125,-2.8960478933333333,-1.8268666125,0.0,0.0,0.09061439416666683,0,False,7.78241484,8.3902148,25.075891,90.0,90.0,90.0,1637.3586930242277,
0.0,2dm-3536,mp-20242,mp-20242,top-down,RbMnAs,As1 Mn1 Rb1,ABC,As-Mn-Rb,3,mp-20242_top-down-relax,129,P4/nmm,As|Mn|Rb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-30.84528884,-5.140881473333333,-22.68028249,-3.7800470816666665,-5.140881473333333,-3.7800470816666665,7.538915,7.538915,,0.07335234124999968,False,4.18891369,4.18891369,26.516489,90.0,90.0,90.0,465.28477685855,
2.4734,2dm-3537,mp-19702,mp-19702,top-down,Mn2Te3O8,Mn2 O8 Te3,A2B3C8,Mn-O-Te,3,mp-19702_top-down-relax,5,C2,Mn|O|Te,5,C2,2,monoclinic,spglib,C 2y,2.4734,-0.6802,-3.1536,False,False,-79.53773031,-6.118286946923077,-68.27313454,-5.25177958,-6.118286946923077,-5.25177958,10.0263909,10.0263909,0.1888534080769233,0.08482766427350352,True,5.30549057,7.029707015111088,25.299017,90.0,90.0,67.82961275780399,873.7923504872356,
1.3413999999999997,2dm-3538,mp-23052,mp-23052,top-down,ZrIN,I1 N1 Zr1,ABC,I-N-Zr,3,mp-23052_top-down-relax,59,Pmmn,I|N|Zr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.3413999999999997,-1.4872,-2.8286,True,False,-45.05746277,-7.5095771283333335,-41.02019007,-6.836698344999999,-7.5095771283333335,-6.836698344999999,-0.0,-0.0,0.04495435833333428,0,False,3.77044089,4.14962801,26.353919,90.0,90.0,90.0,412.3314961899557,
0.0,2dm-3539,mp-20422,mp-20422,top-down,KMnP,K1 Mn1 P1,ABC,K-Mn-P,3,mp-20422_top-down-relax,129,P4/nmm,K|Mn|P,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-33.67690495,-5.612817491666667,-25.74160388,-4.2902673133333336,-5.612817491666667,-4.2902673133333336,2.8568293,2.8568293,,0.022158768333335743,False,3.75174773,3.75174773,26.345437,90.0,90.0,90.0,370.82812361578215,
3.6569,2dm-3540,mp-23205,mp-23205,top-down,MgI2,I2 Mg1,AB2,I-Mg,2,mp-23205_top-down-relax,164,P-3m1,I|Mg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.6569,-0.2381,-3.895,False,False,-7.82006654,-2.6066888466666667,-5.3633842,-1.7877947333333333,-2.6066888466666667,-1.7877947333333333,-0.0,-0.0,0.07983773666666671,0,False,4.17511257,4.175112399918688,23.34704,90.0,90.0,120.00000142679797,352.4510543737732,
1.8413000000000002,2dm-3541,mp-27697,mp-27697,top-down,ThI4,I4 Th1,AB4,I-Th,2,mp-27697_top-down-relax,14,P2_1/c,I|Th,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.8413000000000002,-1.4117,-3.253,True,False,-78.66148607,-3.9330743034999998,-66.60891873,-3.3304459365,-3.9330743034999998,-3.3304459365,0.0,0.0,0.08898562050000036,0,False,8.13791679,14.38801957,24.540058,90.0,90.0,90.0,2873.358729196706,
0.4588000000000001,2dm-3542,mp-2076,mp-2076,top-down,ZrSe2,Se2 Zr1,AB2,Se-Zr,2,mp-2076_top-down-relax,164,P-3m1,Se|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.4588000000000001,-2.9589,-3.4177,False,False,-19.51370997,-6.50456999,-17.27622545,-5.758741816666666,-6.50456999,-5.758741816666666,-0.0,-0.0,0.09542781666666755,0,False,3.80757587,3.807574863835646,23.185148,90.0,90.0,119.9999999666764,291.09686034763666,
2.1091,2dm-3543,mp-16755,mp-16755,top-down,Mg(AlS2)2,Al2 Mg1 S4,AB2C4,Al-Mg-S,3,mp-16755_top-down-relax,164,P-3m1,Al|Mg|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.1091,0.6866,-1.4225,True,False,-33.76045225,-4.82292175,-31.49629858,-4.499471225714286,-4.82292175,-4.499471225714286,0.0,0.0,0.024994149999999493,0.02981467035714136,False,3.70521556,3.705216302372351,29.038372,90.0,90.0,59.99999769993073,345.2470143703613,
0.0,2dm-3544,mp-27507,mp-27507,top-down,ScCl,Cl1 Sc1,AB,Cl-Sc,2,mp-27507_top-down-relax,164,P-3m1,Cl|Sc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-22.04590004,-5.51147501,-17.34443431,-4.3361085775,-5.51147501,-4.3361085775,1.5542237,1.5542237,0.05087341249999966,0.023521929500000205,False,3.46849136,3.4684911170219945,25.800151,90.0,90.0,59.99999768266732,268.80297618200194,
0.0,2dm-3545,mp-20793,mp-20793,top-down,Ga2FeS4,Fe1 Ga2 S4,AB2C4,Fe-Ga-S,3,mp-20793_top-down-relax,164,P-3m1,Fe|Ga|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-34.70771682,-4.95824526,-26.92604119,-3.8465773128571428,-4.95824526,-3.8465773128571428,4.0059674,4.0059674,0.033170722857143176,0.09588047285714385,False,3.65151175,3.651512442297159,29.10361,90.0,90.0,119.99999363775899,336.06478665412527,
1.4625000000000001,2dm-3546,mp-23144,mp-23144,top-down,TlRe3(Se2Cl)2,Cl2 Re3 Se4 Tl1,AB2C3D4,Cl-Re-Se-Tl,4,mp-23144_top-down-relax,2,P-1,Cl|Re|Se|Tl,2,P-1,-1,triclinic,spglib,-P 1,1.4625000000000001,-1.3046,-2.7671,False,False,-126.54485125,-6.3272425624999995,-106.86303849,-5.3431519245,-6.3272425624999995,-5.3431519245,-0.0,-0.0,,0.01580240399999866,False,6.637191731295674,8.955249448462803,27.000876,90.0,90.0,98.23010584707194,1588.3418559382947,
0.0,2dm-3547,mp-1097045,mp-1097045,top-down,K2RuBr6,Br6 K2 Ru1,AB2C6,Br-K-Ru,3,mp-1097045_top-down-relax,31,Pmn2_1,Br|K|Ru,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.0,,,False,True,-58.917957,-3.2732198333333336,-45.14946783,-2.508303768333333,-3.2732198333333336,-2.508303768333333,3.9808916,3.9808916,,0.018406662500000337,False,7.11271233,10.10077042,27.708499,90.0,90.0,90.0,1990.6859194424326,
2.4264,2dm-3548,mp-27998,mp-27998,top-down,KNb3O8,K1 Nb3 O8,AB3C8,K-Nb-O,3,mp-27998_top-down-relax,59,Pmmn,K|Nb|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.4264,-1.2926,-3.719,False,False,-201.94738104,-8.41447421,-180.88592365,-7.536913485416666,-8.41447421,-7.536913485416666,-0.0,-0.0,0.05788647750000031,0.023668538593755173,False,3.85447759,9.09668203,30.152799,90.0,90.0,90.0,1057.2462956106415,
0.0018000000000002458,2dm-3549,mp-28117,mp-28117,top-down,VCl3,Cl3 V1,AB3,Cl-V,2,mp-28117_top-down-relax,162,P-31m,Cl|V,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0018000000000002458,-3.7649,-3.7667,True,False,-39.08169551,-4.88521193875,-32.56463854,-4.0705798175,-4.88521193875,-4.0705798175,4.0017473,4.0017473,0.07310432250000076,0,False,5.960401610000002,5.9604014786060215,22.719206,90.0,90.0,59.99999409341253,698.9961639731534,
2.1727,2dm-3550,mp-23281,mp-23281,top-down,SbI3,I3 Sb1,AB3,I-Sb,2,mp-23281_top-down-relax,162,P-31m,I|Sb,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.1727,-1.4433,-3.616,False,False,-20.1967035,-2.5245879375,-16.82802448,-2.10350306,-2.5245879375,-2.10350306,0.0,0.0,0.09737186625000005,0,False,7.47559098,7.47559063852418,23.602559,90.0,90.0,59.99999852452883,1142.3015339803417,
2.2338999999999998,2dm-3551,mp-23376,mp-23376,top-down,GaSeBr7,Br7 Ga1 Se1,ABC7,Br-Ga-Se,3,mp-23376_top-down-relax,7,Pc,Br|Ga|Se,7,Pc,m,monoclinic,spglib,P -2yc,2.2338999999999998,-3.3577,-5.5916,False,False,-44.3781863,-2.4654547944444447,-33.46332753,-1.8590737516666667,-2.4654547944444447,-1.8590737516666667,0.0,0.0,,0,False,6.47988998,17.42553341,23.87652,90.0,90.0,90.0,2696.030133353086,
0.0,2dm-3552,mp-21042,mp-21042,top-down,Te4Pt3,Pt3 Te4,A3B4,Pt-Te,2,mp-21042_top-down-relax,10,P2/m,Pt|Te,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-30.5967511,-4.370964442857143,-23.6702912,-3.3814701714285715,-4.370964442857143,-3.3814701714285715,-1.4e-06,-1.4e-06,-0.1540720685714283,0.40137612571428605,False,3.33697397,7.26832686,25.116398,90.0,90.0,90.0,609.1785808446992,
2.2377999999999996,2dm-3553,mp-28299,mp-28299,top-down,USe2O7,O7 Se2 U1,AB2C7,O-Se-U,3,mp-28299_top-down-relax,3,P2,O|Se|U,3,P2,2,monoclinic,spglib,P 2y,2.2377999999999996,-3.3763,-5.6141,True,False,-139.06106885,-6.9530534425,-125.95327795,-6.2976638975,-6.9530534425,-6.2976638975,-0.0,-0.0,,0,False,6.741344497575347,9.480502967110306,24.3245,90.0,90.0,85.69369166313949,1550.2224386285918,
2.1367000000000003,2dm-3554,mp-28809,mp-28809,top-down,TlBS3,B1 S3 Tl1,ABC3,B-S-Tl,3,mp-28809_top-down-relax,7,Pc,B|S|Tl,7,Pc,m,monoclinic,spglib,P -2yc,2.1367000000000003,-0.3107,-2.4474,False,False,-46.43961023,-4.643961023,-41.89880978,-4.189880978,-4.643961023,-4.189880978,-0.0,-0.0,0.09809145400000041,0.024434287916666797,False,5.835483817979804,6.814280491547267,23.902579,90.0,90.0,115.19524556077866,860.0509313710021,
0.0,2dm-3555,mp-2755,mp-2755,top-down,SiTe2,Si1 Te2,AB2,Si-Te,2,mp-2755_top-down-relax,164,P-3m1,Si|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-11.54934845,-3.8497828166666666,-10.38601003,-3.462003343333333,-3.8497828166666666,-3.462003343333333,3.8e-06,3.8e-06,0.09134265000000052,0.05361610000000061,False,3.81791989,3.8179200396139947,23.271594,90.0,90.0,119.99999861705108,293.7720063444634,
5.8584,2dm-3556,mp-27863,mp-27863,top-down,AlClO,Al1 Cl1 O1,ABC,Al-Cl-O,3,mp-27863_top-down-relax,59,Pmmn,Al|Cl|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,5.8584,1.1373,-4.7211,False,False,-35.18229153,-5.863715255,-33.22473988,-5.537456646666667,-5.863715255,-5.537456646666667,0.0,0.0,0.0359806099999993,0,False,3.1667358,3.64356604,25.034731,90.0,90.0,90.0,288.85600907019045,
1.9596,2dm-3557,mp-23173,mp-23173,top-down,HgI2,Hg1 I2,AB2,Hg-I,2,mp-23173_top-down-relax,12,C2/m,Hg|I,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.9596,-2.038,-3.9976,False,False,-4.16606036,-1.3886867866666668,-1.60169298,-0.5338976599999999,-1.3886867866666668,-0.5338976599999999,0.0,0.0,,0.040972869374999776,False,4.3938140267215005,4.393814379380315,23.713486,90.0,90.0,115.62903754803975,412.7614701388954,
0.0,2dm-3558,mp-27763,mp-27763,top-down,UIN,I1 N1 U1,ABC,I-N-U,3,mp-27763_top-down-relax,129,P4/nmm,I|N|U,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-50.15409738,-8.35901623,-45.88741945,-7.6479032416666675,-8.35901623,-7.6479032416666675,4.0253079,4.0253079,0.051026098333332826,0,False,3.90699643,3.90699643,26.225646,90.0,90.0,90.0,400.32454939849197,
0.0,2dm-3559,mp-21296,mp-21296,top-down,PtPb4,Pb4 Pt1,AB4,Pb-Pt,2,mp-21296_top-down-relax,125,P4/nbm,Pb|Pt,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-42.25626589,-4.225626589,-21.69292705,-2.169292705,-4.225626589,-2.169292705,0.0,0.0,0.1850115429999999,0.05386890300000058,False,6.85664741,6.85664741,23.084874,90.0,90.0,90.0,1085.3033486659765,
0.0,2dm-3560,mp-20767,mp-20767,top-down,Fe(SbS2)2,Fe1 S4 Sb2,AB2C4,Fe-S-Sb,3,mp-20767_top-down-relax,26,Pmc2_1,Fe|S|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,,,,-59.76239229,-4.268742306428572,,-4.268742306428572,6.3791687,6.3791687,0.16822332964285636,,False,3.49621395,11.06754301,28.965234,90.0,90.0,90.0,1120.7951967231838,
2.6193999999999997,2dm-3561,mp-19921,mp-19921,top-down,PbO,O1 Pb1,AB,O-Pb,2,mp-19921_top-down-relax,129,P4/nmm,O|Pb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.6193999999999997,0.074,-2.5454,True,False,-21.76570874,-5.441427185,-16.57746357,-4.1443658925,-5.441427185,-4.1443658925,0.0,0.0,0.08517074000000058,0.013123117968749654,False,4.0034427,4.0034427,22.37917,90.0,90.0,90.0,358.6833433904967,
1.4719,2dm-3562,mp-28319,mp-28319,top-down,PtI2,I2 Pt1,AB2,I-Pt,2,mp-28319_top-down-relax,14,P2_1/c,I|Pt,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.4719,-1.9174,-3.3893,False,False,-38.22949364,-3.185791136666667,-28.04095514,-2.3367462616666668,-3.185791136666667,-2.3367462616666668,0.0,0.0,0.13270930916666668,0,False,7.0267724,8.69910676,25.88777,90.0,90.0,90.0,1582.432482255389,
0.0,2dm-3563,mp-20738,mp-20738,top-down,FeSi2,Fe1 Si2,AB2,Fe-Si,2,mp-20738_top-down-relax,123,P4/mmm,Fe|Si,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-18.73078742,-6.243595806666666,-15.25498515,-5.08499505,-6.243595806666666,-5.08499505,7e-07,7e-07,0.6150368766666672,0.6372239695833342,False,2.56924647,2.56924647,22.803662,90.0,90.0,90.0,150.52759822067534,
0.0,2dm-3564,mp-20169,mp-20169,top-down,Ce2O3,Ce2 O3,A2B3,Ce-O,2,mp-20169_top-down-relax,150,P321,Ce|O,150,P321,32,trigonal,spglib,"P 3 2""",0.0,,,False,True,-39.32041199,-7.864082397999999,-34.10409562,-6.820819124000001,-7.864082397999999,-6.820819124000001,1.5248575,1.5248575,0.7558167539999996,0.8262499784999999,False,5.87063365,5.870633438408334,22.07364,90.0,90.0,120.00000124862052,658.8317573569668,
3.7203,2dm-3565,mp-27811,mp-27811,top-down,Li2Te2O5,Li2 O5 Te2,A2B2C5,Li-O-Te,3,mp-27811_top-down-relax,14,P2_1/c,Li|O|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.7203,0.6752,-3.0451,False,False,-191.70388879,-5.325108021944445,-173.58519403,-4.821810945277778,-5.325108021944445,-4.821810945277778,-0.0,-0.0,0.046884437499999265,0.010288056111112276,False,4.75632998,12.26401414,26.761364,90.0,90.0,90.0,1561.035806374334,
2.9600000000000004,2dm-3566,mp-27246,mp-27246,top-down,LuSBr,Br1 Lu1 S1,ABC,Br-Lu-S,3,mp-27246_top-down-relax,59,Pmmn,Br|Lu|S,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.9600000000000004,-1.4697,-4.4297,True,False,-32.62787908,-5.437979846666667,-28.50761758,-4.751269596666667,-5.437979846666667,-4.751269596666667,0.0,0.0,0.03045150499999938,0,False,3.92727816,5.23565603,26.102419,90.0,90.0,90.0,536.7147440170288,
0.0,2dm-3567,mp-21413,mp-21413,top-down,RbMnP,Mn1 P1 Rb1,ABC,Mn-P-Rb,3,mp-21413_top-down-relax,129,P4/nmm,Mn|P|Rb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-33.20584672,-5.534307786666666,-25.8321695,-4.305361583333333,-5.534307786666666,-4.305361583333333,3.0009136,3.0009136,,0.054989393333334746,False,3.80062211,3.80062211,26.63297,90.0,90.0,90.0,384.70601874846164,
0.0,2dm-3568,mp-28599,mp-28599,top-down,Na4Br2O,Br2 Na4 O1,AB2C4,Br-Na-O,3,mp-28599_top-down-relax,123,P4/mmm,Br|Na|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-18.04611914,-2.57801702,-9.64548101,-1.3779258585714285,-2.57801702,-1.3779258585714285,0.5371835,0.5371835,0.8908033842857144,0.7909946357142843,False,4.63133191,4.63133191,30.519016,90.0,90.0,90.0,654.6095541055349,
0.0,2dm-3569,mp-27393,mp-27393,top-down,AlPd5I2,Al1 I2 Pd5,AB2C5,Al-I-Pd,3,mp-27393_top-down-relax,123,P4/mmm,Al|I|Pd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-36.04515279,-4.50564409875,-24.62389109,-3.07798638625,-4.50564409875,-3.07798638625,1.5e-06,1.5e-06,0.050461028750000025,0.009691324791666567,False,4.09208575,4.09208575,27.268541,90.0,90.0,90.0,456.6162397696972,
4.2664,2dm-3570,mp-23690,mp-23690,top-down,CaH4SO6,Ca1 H4 O6 S1,ABC4D6,Ca-H-O-S,4,mp-23690_top-down-relax,13,P2/c,Ca|H|O|S,13,P2/c,2/m,monoclinic,spglib,-P 2yc,4.2664,0.475,-3.7914,True,False,-136.57768313,-5.690736797083333,-127.17721581,-5.299050658750001,-5.690736797083333,-5.299050658750001,0.0,0.0,0.0620070816666658,0.05547687999999962,False,5.617840420319013,6.295895116136231,27.341369,90.0,90.0,113.95064530150596,883.7789834606453,
1.1230000000000002,2dm-3571,mp-19932,mp-19932,top-down,In4Se3,In4 Se3,A3B4,In-Se,2,mp-19932_top-down-relax,31,Pmn2_1,In|Se,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.1230000000000002,-1.3276,-2.4506,False,False,-47.92532295,-3.423237353571429,-27.66056792,-1.9757548514285712,-3.423237353571429,-1.9757548514285712,-0.0,-0.0,0.16185629142857194,0.08051775214285684,False,4.04431471,12.17419019,30.194773,90.0,90.0,90.0,1486.677587413635,
0.0,2dm-3572,mp-27249,mp-27249,top-down,CuCO3,C1 Cu1 O3,ABC3,C-Cu-O,3,mp-27249_top-down-relax,6,Pm,C|Cu|O,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-32.36918984,-6.473837968,-27.21613339,-5.443226678,-6.473837968,-5.443226678,0.1283202,0.1283202,0.09328295799999964,0.18238386849999788,False,3.01049129,4.79296089,21.678615,90.0,90.0,90.0,312.8043564380619,
2.5705999999999998,2dm-3573,mp-19601,mp-19601,top-down,Ni2Te3O8,Ni2 O8 Te3,A2B3C8,Ni-O-Te,3,mp-19601_top-down-relax,5,C2,Ni|O|Te,5,C2,2,monoclinic,spglib,C 2y,2.5705999999999998,-0.9651,-3.5357,False,False,-66.58226405,-5.121712619230769,-54.42678925,-4.186676096153846,-5.121712619230769,-4.186676096153846,4.0089844,4.0089844,,0.12205813195055004,True,5.15091634,6.648200962033948,25.122584,90.0,90.0,67.20769681233085,793.1291603625675,
0.0,2dm-3574,mp-23229,mp-23229,top-down,FeCl2,Cl2 Fe1,AB2,Cl-Fe,2,mp-23229_top-down-relax,164,P-3m1,Cl|Fe,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-14.28430292,-4.761434306666667,-10.73491683,-3.5783056099999997,-4.761434306666667,-3.5783056099999997,3.9993176,3.9993176,0.0649494233333332,0,False,3.48746545,3.4874655908094265,22.803737,90.0,90.0,60.000001430475955,240.19087630447942,
2.6112,2dm-3575,mp-23517,mp-23517,top-down,RbPbI3,I3 Pb1 Rb1,ABC3,I-Pb-Rb,3,mp-23517_top-down-relax,26,Pmc2_1,I|Pb|Rb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,2.6112,-0.7152,-3.3264,False,False,-27.6690796,-2.76690796,-19.02953086,-1.9029530860000001,-2.76690796,-1.9029530860000001,0.0,0.0,,0.09009795050000013,False,5.61017936,8.24906669,28.617347,90.0,90.0,90.0,1324.374866714821,
1.8896999999999995,2dm-3576,mp-11131,mp-11131,top-down,K2Hg3(GeS4)2,Ge2 Hg3 K2 S8,A2B2C3D8,Ge-Hg-K-S,4,mp-11131_top-down-relax,3,P2,Ge|Hg|K|S,3,P2,2,monoclinic,spglib,P 2y,1.8896999999999995,-2.2324,-4.1221,False,,-51.8586234,-3.45724156,-37.43202133,-2.4954680886666667,-3.45724156,-2.4954680886666667,0.0,0.0,,0.101540888666662,False,9.103456334623797,9.464421746292224,22.959421,90.0,90.0,97.44245115170828,1961.494531331237,
1.9228000000000005,2dm-3577,mp-22323,mp-22323,top-down,In2O3,In2 O3,A2B3,In-O,2,mp-22323_top-down-relax,150,P321,In|O,150,P321,32,trigonal,spglib,"P 3 2""",1.9228000000000005,-3.0248,-4.9476,True,False,-24.65059964,-4.930119928,-18.03151787,-3.6063035739999996,-4.930119928,-3.6063035739999996,-0.0,-0.0,0.8941229200000005,0.7240426200000005,False,6.17433014,6.1743297041912735,21.755018,90.0,90.0,60.00000445108033,718.240288109004,
3.2906000000000004,2dm-3578,mp-29185,mp-29185,top-down,Te2O3F2,F2 O3 Te2,A2B2C3,F-O-Te,3,mp-29185_top-down-relax,2,P-1,F|O|Te,2,P-1,-1,triclinic,spglib,-P 1,3.2906000000000004,-1.26,-4.5506,False,False,-69.60037783,-4.971455559285714,-60.99177018,-4.356555012857143,-4.971455559285714,-4.356555012857143,-0.0,-0.0,0.09085778571428538,0.013790053392857438,False,5.116724724923669,6.1725209225716355,26.118815,90.0,90.0,91.77462539313119,824.5172455017035,
3.9166000000000003,2dm-3579,mp-1019580,mp-1019580,top-down,CaMg(SiO3)2,Ca1 Mg1 O6 Si2,ABC2D6,Ca-Mg-O-Si,4,mp-1019580_top-down-relax,14,P2_1/c,Ca|Mg|O|Si,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.9166000000000003,-0.336,-4.2526,False,False,-289.27218998,-7.2318047495,-265.03000519,-6.62575012975,-7.2318047495,-6.62575012975,-0.0,-0.0,0.09422374950000023,0.1167461544999977,False,5.40842467,9.11107068,31.527002,90.0,90.0,90.0,1553.5415573463547,
0.21469999999999967,2dm-3580,mp-24242,mp-24242,top-down,CuHOF,Cu1 F1 H1 O1,ABCD,Cu-F-H-O,4,mp-24242_top-down-relax,14,P2_1/c,Cu|F|H|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.21469999999999967,-3.8006,-4.0153,False,False,-73.67187075,-4.604491921875,-54.71960292,-3.4199751825,-4.604491921875,-3.4199751825,3.9991101,3.9991101,0.1405078743749999,0.10239672000000066,False,5.32399581,6.34101234,23.584713,90.0,90.0,90.0,796.2086640218339,
1.3331999999999997,2dm-3581,mp-28586,mp-28586,top-down,AgXeF9,Ag1 F9 Xe1,ABC9,Ag-F-Xe,3,mp-28586_top-down-relax,83,P4/m,Ag|F|Xe,83,P4/m,4/m,tetragonal,spglib,-P 4,1.3331999999999997,-5.2794,-6.6126,False,False,-52.75163321,-2.3978015095454546,-29.97695581,-1.3625889004545455,-2.3978015095454546,-1.3625889004545455,0.0,0.0,,0.02771433369318199,False,5.50058476,5.50058476,30.313274,90.0,90.0,90.0,917.1715347565965,
2.1172,2dm-3582,mp-27979,mp-27979,top-down,LaI3,I3 La1,AB3,I-La,2,mp-27979_top-down-relax,59,Pmmn,I|La,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.1172,-1.0412,-3.1584,True,False,-31.35507529,-3.91938441125,-27.14563916,-3.393204895,-3.91938441125,-3.393204895,-0.0,-0.0,0.09708529749999961,0,False,4.39990787,10.08827734,24.85506,90.0,90.0,90.0,1103.2537486495323,
1.2272999999999998,2dm-3583,mp-2809,mp-2809,top-down,Sb2S3,S3 Sb2,A2B3,S-Sb,2,mp-2809_top-down-relax,11,P2_1/m,S|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.2272999999999998,-1.8793,-3.1066,False,False,-43.52352939,-4.352352939,-40.8650194,-4.08650194,-4.352352939,-4.08650194,-0.0,-0.0,0.1396369885000004,0,False,3.86073557,11.07346125,24.834145,90.0,90.0,90.0,1061.7020591182945,
0.2447999999999999,2dm-3584,mp-22982,mp-22982,top-down,CuBiS2,Bi1 Cu1 S2,ABC2,Bi-Cu-S,3,mp-22982_top-down-relax,26,Pmc2_1,Bi|Cu|S,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.2447999999999999,-0.7819,-1.0267,True,False,-33.82762893,-4.22845361625,-23.30826853,-2.91353356625,-4.22845361625,-2.91353356625,-0.0,-0.0,0.18844436062500014,0.10212634546874977,False,3.875925,6.17401566,25.435115,90.0,90.0,90.0,608.6628525435656,
2.6454999999999997,2dm-3585,mp-27702,mp-27702,top-down,InClO,Cl1 In1 O1,ABC,Cl-In-O,3,mp-27702_top-down-relax,59,Pmmn,Cl|In|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.6454999999999997,-2.0532,-4.6987,False,False,-27.3817295,-4.563621583333333,-21.2650327,-3.5441721166666666,-4.563621583333333,-3.5441721166666666,-0.0,-0.0,0.03943458666666633,0,False,3.56353558,4.12751276,25.6635,90.0,90.0,90.0,377.4725797750483,
2.1967999999999996,2dm-3586,mp-28491,mp-28491,top-down,Cu2SO4,Cu2 O4 S1,AB2C4,Cu-O-S,3,mp-28491_top-down-relax,21,C222,Cu|O|S,21,C222,222,orthorhombic,spglib,C 2 2,2.1967999999999996,-1.8139,-4.0107,False,False,-38.05568363,-5.436526232857142,-28.66403622,-4.094862317142857,-5.436526232857142,-4.094862317142857,-0.0,-0.0,0.10972066285714277,0.04481241535714453,False,4.46183763,5.773380384651084,21.774454,90.0,90.0,112.73159714720283,517.3390374031121,
0.0,2dm-3587,mp-1662,mp-1662,top-down,Te2Au,Au1 Te2,AB2,Au-Te,2,mp-1662_top-down-relax,164,P-3m1,Au|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.11326077,-3.03775359,-6.41316358,-2.1377211933333333,-3.03775359,-2.1377211933333333,-9.6e-06,-9.6e-06,0.3266345066666667,0.23190935000000001,False,3.9820047000000005,3.997674839929282,23.009688,90.0,90.0,119.87041109671235,317.6261342865624,
5.2169,2dm-3588,mp-29177,mp-29177,top-down,BaTe2F10,Ba1 F10 Te2,AB2C10,Ba-F-Te,3,mp-29177_top-down-relax,13,P2/c,Ba|F|Te,13,P2/c,2/m,monoclinic,spglib,-P 2yc,5.2169,-0.1477,-5.3646,False,False,-120.32034168,-4.627705449230769,-98.5598237,-3.79076245,-4.627705449230769,-3.79076245,-0.0,-0.0,0.0647991988461536,0,False,4.8311123,10.2244869,26.60372,90.0,90.0,90.0,1314.1078934697746,
0.3495999999999999,2dm-3589,mp-23169,mp-23169,top-down,Pr2Br5,Br5 Pr2,A2B5,Br-Pr,2,mp-23169_top-down-relax,11,P2_1/m,Br|Pr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.3495999999999999,-1.9927,-2.3423,False,False,-61.25566904,-4.375404931428571,-52.89064966,-3.777903547142857,-4.375404931428571,-3.777903547142857,2.0015922,2.0015922,0.09380977571428595,0,False,4.12534943,15.70254149,25.269992,90.0,90.0,90.0,1636.9514334633436,
1.5743999999999998,2dm-3590,mp-22965,mp-22965,top-down,BiTeI,Bi1 I1 Te1,ABC,Bi-I-Te,3,mp-22965_top-down-relax,156,P3m1,Bi|I|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.5743999999999998,-1.5434,-3.1178,False,False,-9.64659272,-3.2155309066666664,-7.00557579,-2.33519193,-3.2155309066666664,-2.33519193,0.0,0.0,0.10342125999999974,0,False,4.39675785,4.396758344065857,23.93099988,90.0,90.0,119.99999635805106,400.64214865376096,
1.8598,2dm-3591,mp-28711,mp-28711,top-down,Sb2S2O,O1 S2 Sb2,AB2C2,O-S-Sb,3,mp-28711_top-down-relax,2,P-1,O|S|Sb,2,P-1,-1,triclinic,spglib,-P 1,1.8598,-1.1972,-3.057,True,False,-97.74337774,-4.887168887,-90.640207,-4.53201035,-4.887168887,-4.53201035,-0.0,-0.0,0.11420817800000016,0.01962359550000059,False,8.2524116810848,11.032485133290836,23.479745,90.0,90.0,68.05373562614434,1982.7949944254829,
3.8095,2dm-3592,mp-24204,mp-24204,top-down,CaHI,Ca1 H1 I1,ABC,Ca-H-I,3,mp-24204_top-down-relax,129,P4/nmm,Ca|H|I,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.8095,0.1591,-3.6504,False,False,-20.51886879,-3.419811465,-17.30045374,-2.8834089566666665,-3.419811465,-2.8834089566666665,-0.0,-0.0,0.047991008333333696,0,False,3.99484603,3.99484603,25.66785364,90.0,90.0,90.0,409.62800928463736,
0.0,2dm-3593,mp-27207,mp-27207,top-down,K2MgCl4,Cl4 K2 Mg1,AB2C4,Cl-K-Mg,3,mp-27207_top-down-relax,123,P4/mmm,Cl|K|Mg,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-18.36161733,-2.6230881900000003,-12.40525303,-1.7721790042857144,-2.6230881900000003,-1.7721790042857144,0.0002227,0.0002227,,0.8894790699999997,False,4.97117855,4.97117855,31.2649,90.0,90.0,90.0,772.6374734804004,
1.5272000000000001,2dm-3594,mp-1821,mp-1821,top-down,WSe2,Se2 W1,AB2,Se-W,2,mp-1821_top-down-relax,187,P-6m2,Se|W,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.5272000000000001,-0.941,-2.4682,True,False,-21.61137538,-7.203791793333333,-19.20518332,-6.4017277733333335,-7.203791793333333,-6.4017277733333335,-0.0,-0.0,0.07766391333333278,0.0017080850000006365,False,3.33061865,3.330618667618171,23.362456,90.0,90.0,120.0000098563455,224.43930049295255,
3.6708,2dm-3595,mp-23879,mp-23879,top-down,Ca(HO)2,Ca1 H2 O2,AB2C2,Ca-H-O,3,mp-23879_top-down-relax,164,P-3m1,Ca|H|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.6708,-0.3289,-3.9997,True,False,-28.01880784,-5.603761568,-25.66726016,-5.133452032,-5.603761568,-5.133452032,-0.0,-0.0,0.064455508,0.01436408999999994,False,3.60058921,3.6005892173045853,24.25201,90.0,90.0,120.00000002476361,272.2861319639446,
3.0040999999999993,2dm-3596,mp-27616,mp-27616,top-down,ErSCl,Cl1 Er1 S1,ABC,Cl-Er-S,3,mp-27616_top-down-relax,59,Pmmn,Cl|Er|S,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,3.0040999999999993,-1.4069,-4.411,True,False,-34.18227154,-5.697045256666667,-29.91682427,-4.986137378333333,-5.697045256666667,-4.986137378333333,-0.0,-0.0,0.0649096250000003,0,False,3.92862857,5.29713075,25.85323547,90.0,90.0,90.0,538.0177020262815,
2.1569000000000003,2dm-3597,mp-28580,mp-28580,top-down,Y2NCl3,Cl3 N1 Y2,AB2C3,Cl-N-Y,3,mp-28580_top-down-relax,12,C2/m,Cl|N|Y,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.1569000000000003,-1.2985,-3.4554,False,False,-78.91425546,-6.576187955000001,-70.97934527,-5.914945439166666,-6.576187955000001,-5.914945439166666,-0.0,-0.0,0.0642504275000011,0,False,3.80681169,9.656938902297526,25.446268,90.0,90.0,78.63243074933752,917.1084623642197,
0.9136000000000002,2dm-3598,mp-20902,mp-20902,top-down,InAg(PSe3)2,Ag1 In1 P2 Se6,ABC2D6,Ag-In-P-Se,4,mp-20902_top-down-relax,149,P312,Ag|In|P|Se,149,P312,32,trigonal,spglib,P 3 2,0.9136000000000002,-2.0635,-2.9771,False,False,-39.55593525,-3.955593525,-33.24013494,-3.324013494,-3.955593525,-3.324013494,0.0,0.0,0.0776041395,0,False,6.55915507,6.559154798267325,23.64261433,90.0,90.0,119.99999637756811,880.8904961291081,
0.0,2dm-3599,mp-28480,mp-28480,top-down,Sc2NCl2,Cl2 N1 Sc2,AB2C2,Cl-N-Sc,3,mp-28480_top-down-relax,164,P-3m1,Cl|N|Sc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-34.59730165,-6.91946033,-30.20999154,-6.041998308,-6.91946033,-6.041998308,-6.8e-06,-6.8e-06,0.04153319,0,False,3.35400606,3.3540061531783114,25.752814,90.0,90.0,119.99999908100536,250.88981129089686,
0.0,2dm-3600,mp-27923,mp-27923,top-down,TbCl,Cl1 Tb1,AB,Cl-Tb,2,mp-27923_top-down-relax,164,P-3m1,Cl|Tb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.77878258,-4.694695645,-14.49404899,-3.6235122475,-4.694695645,-3.6235122475,1.5600596,1.5600596,0.05348926750000027,0.05379174888888816,False,3.71992024,3.719920163883377,26.291679,90.0,90.0,59.999999323125905,315.0766341242837,
1.61,2dm-3601,mp-19985,mp-19985,top-down,TlIn(PSe3)2,In1 P2 Se6 Tl1,ABC2D6,In-P-Se-Tl,4,mp-19985_top-down-relax,2,P-1,In|P|Se|Tl,2,P-1,-1,triclinic,spglib,-P 1,1.61,-1.7408,-3.3508,False,False,-79.12220859,-3.9561104295,-66.57600926,-3.3288004630000003,-3.9561104295,-3.3288004630000003,-0.0,-0.0,0.0926759929999994,0.0020668950000035657,False,6.5175136099162945,12.931096887320797,24.539426,90.0,90.0,77.01563461562336,2015.268831184559,
1.3938000000000001,2dm-3602,mp-22661,mp-22661,top-down,InAg(PS3)2,Ag1 In1 P2 S6,ABC2D6,Ag-In-P-S,4,mp-22661_top-down-relax,149,P312,Ag|In|P|S,149,P312,32,trigonal,spglib,P 3 2,1.3938000000000001,-1.8323,-3.2261,False,False,-44.3019121,-4.43019121,-39.3688896,-3.93688896,-4.43019121,-3.93688896,0.0,0.0,0.06983301849999979,0,False,6.22550545,6.225505973676829,23.408901,90.0,90.0,120.00000247784622,785.7075341733724,
6.110799999999999,2dm-3603,mp-27546,mp-27546,top-down,CaClF,Ca1 Cl1 F1,ABC,Ca-Cl-F,3,mp-27546_top-down-relax,129,P4/nmm,Ca|Cl|F,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,6.110799999999999,0.5493,-5.5615,True,False,-30.31658989,-5.052764981666667,-25.41871603,-4.236452671666666,-5.052764981666667,-4.236452671666666,-0.0,-0.0,,0.0242468666666662,False,3.74745087,3.74745087,25.75519146,90.0,90.0,90.0,361.690147281078,
0.0,2dm-3604,mp-23002,mp-23002,top-down,TiBrO,Br1 O1 Ti1,ABC,Br-O-Ti,3,mp-23002_top-down-relax,59,Pmmn,Br|O|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-41.75076617,-6.958461028333333,-36.66927664,-6.111546106666666,-6.958461028333333,-6.111546106666666,0.5127765,0.5127765,0.040045116666667546,0.01769034666667313,False,3.37269939,4.04237221,25.238347,90.0,90.0,90.0,344.0922101628435,
0.6517999999999999,2dm-3605,mp-14790,mp-14790,top-down,Ge(Te2As)2,As2 Ge1 Te4,AB2C4,As-Ge-Te,3,mp-14790_top-down-relax,164,P-3m1,As|Ge|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6517999999999999,0.1476,-0.5042,True,False,-26.6283036,-3.804043371428571,-22.27453129,-3.1820758985714286,-3.804043371428571,-3.1820758985714286,0.0,0.0,0.0621965685714283,0.019652914285714917,False,4.1355399,4.135540088997786,30.398143,90.0,90.0,60.000001511772645,450.23799569167596,
1.5185,2dm-3606,mp-28306,mp-28306,top-down,MnBr2,Br2 Mn1,AB2,Br-Mn,2,mp-28306_top-down-relax,164,P-3m1,Br|Mn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.5185,-2.4154,-3.9339,False,False,-14.85998075,-4.953326916666667,-11.47857226,-3.8261907533333335,-4.953326916666667,-3.8261907533333335,4.9992096,4.9992096,0.07384543999999993,0.002541029999999722,False,3.84766428,3.8476640508361983,23.10733087,90.0,90.0,119.99999369370543,296.26118765510205,
0.0,2dm-3607,mp-28116,mp-28116,top-down,TiCl2,Cl2 Ti1,AB2,Cl-Ti,2,mp-28116_top-down-relax,164,P-3m1,Cl|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.7644051,-5.2548017,-13.27206964,-4.424023213333333,-5.2548017,-4.424023213333333,1.9892818,1.9892818,0.09063069333333384,0.055466525138888834,False,3.51083005,3.510829799906555,23.01431808,90.0,90.0,120.000002450652,245.66784434281107,
2.4777,2dm-3608,mp-2507,mp-2507,top-down,GaS,Ga1 S1,AB,Ga-S,2,mp-2507_top-down-relax,187,P-6m2,Ga|S,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,2.4777,-1.1909,-3.6686,False,False,-16.91845131,-4.2296128275,-11.93150477,-2.9828761925,-4.2296128275,-2.9828761925,-0.0,-0.0,0.039286471250000066,0.00129781000000051,False,3.61661489,3.6166157693131096,24.64035,90.0,90.0,120.00000101240857,279.1143319981284,
0.9411999999999998,2dm-3609,mp-29027,mp-29027,top-down,TaI2O,I2 O1 Ta1,ABC2,I-O-Ta,3,mp-29027_top-down-relax,47,Pmmm,I|O|Ta,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.9411999999999998,-1.4451,-2.3863,False,False,-50.24166109,-6.28020763625,-44.73512285,-5.59189035625,-6.28020763625,-5.59189035625,0.0,0.0,0.06629190499999993,0,False,3.89801939,7.482327118017037,24.722307785991497,90.00527961644828,90.0,90.0,721.057159392295,
0.0,2dm-3610,mp-27679,mp-27679,top-down,LaBr,Br1 La1,AB,Br-La,2,mp-27679_top-down-relax,164,P-3m1,Br|La,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.19558189,-4.5488954725,-15.18284314,-3.795710785,-4.5488954725,-3.795710785,1.7953136,1.7953136,0.05583037500000021,0.10570466199999995,False,4.08084714,4.080847216036103,26.854569,90.0,90.0,60.00000061635584,387.3017717486524,
0.1261000000000001,2dm-3611,mp-22853,mp-22853,top-down,MoCl3,Cl3 Mo1,AB3,Cl-Mo,2,mp-22853_top-down-relax,12,C2/m,Cl|Mo,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.1261000000000001,-3.0326,-3.1587,True,False,-39.18398452,-4.897998065,-33.4260547,-4.1782568375,-4.897998065,-4.1782568375,1.9980362,1.9980362,0.07005022874999955,0.06064426305555504,False,5.863130096588258,5.863130124103067,23.306516,90.0,90.0,116.47813999143742,717.150289406151,
2.8514999999999997,2dm-3612,mp-23803,mp-23803,top-down,GaHO2,Ga1 H1 O2,ABC2,Ga-H-O,3,mp-23803_top-down-relax,31,Pmn2_1,Ga|H|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.8514999999999997,-1.0258,-3.8773,True,False,-44.10331867,-5.51291483375,-37.24537568,-4.65567196,-5.51291483375,-4.65567196,-0.0,-0.0,0.19264091500000013,0.12094997812500008,False,2.92653678,5.0947487,25.96199831,90.0,90.0,90.0,387.092601803433,
1.8733,2dm-3613,mp-20078,mp-20078,top-down,Pb2O3,O3 Pb2,A2B3,O-Pb,2,mp-20078_top-down-relax,14,P2_1/c,O|Pb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.8733,-0.852,-2.7253,False,False,-107.06253979,-5.3531269895,-84.79787875,-4.2398939375,-5.3531269895,-4.2398939375,0.0,0.0,0.1414825525000003,0.09057198049999915,False,5.57731157,7.76199618,25.496775,90.0,90.0,90.0,1103.782699371449,
0.8717999999999999,2dm-3614,mp-24935,mp-24935,top-down,Sr3Fe2Cl2O5,Cl2 Fe2 O5 Sr3,A2B2C3D5,Cl-Fe-O-Sr,4,mp-24935_top-down-relax,123,P4/mmm,Cl|Fe|O|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.8717999999999999,-0.4894,-1.3612,False,False,-71.29599621,-5.9413330175,-59.51507742,-4.9595897849999995,-5.9413330175,-4.9595897849999995,10.0085753,10.0085753,0.04348536166666683,0.01785372249999906,True,3.95977193,3.95977193,29.85258817,90.0,90.0,90.0,468.08242503959326,
1.8965,2dm-3615,mp-1863,mp-1863,top-down,SiAs,As1 Si1,AB,As-Si,2,mp-1863_top-down-relax,12,C2/m,As|Si,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.8965,-1.1168,-3.0133,False,False,-61.54878265,-5.129065220833334,-58.63512979,-4.886260815833333,-5.129065220833334,-4.886260815833333,-0.0,-0.0,0.07131355000000017,0,False,3.70131064,10.860815223929347,24.945108156415166,90.01266899466648,90.0,99.81093165303548,988.1094652057003,
0.8142,2dm-3616,mp-29127,mp-29127,top-down,Bi(TeBr2)2,Bi1 Br4 Te2,AB2C4,Bi-Br-Te,3,mp-29127_top-down-relax,2,P-1,Bi|Br|Te,2,P-1,-1,triclinic,spglib,-P 1,0.8142,-3.4594,-4.2736,True,False,-39.75431426,-2.839593875714286,-31.53589583,-2.252563987857143,-2.839593875714286,-2.252563987857143,0.0,0.0,,0.06150888553571354,False,7.087320461564417,11.362889362907005,23.831568,90.0,90.0,77.34577257474403,1872.5963030021085,
1.8635000000000002,2dm-3617,mp-24905,mp-24905,top-down,CrClO,Cl1 Cr1 O1,ABC,Cl-Cr-O,3,mp-24905_top-down-relax,59,Pmmn,Cl|Cr|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.8635000000000002,-2.5057,-4.3692,False,False,-38.24071219,-6.373452031666667,-32.06164839,-5.343608065000001,-6.373452031666667,-5.343608065000001,6.0027401,6.0027401,0.03741954999999919,0,True,3.23584378,3.91501885,25.153493,90.0,90.0,90.0,318.6542439521891,
1.4985,2dm-3618,mp-27871,mp-27871,top-down,RhBr3,Br3 Rh1,AB3,Br-Rh,2,mp-27871_top-down-relax,162,P-31m,Br|Rh,162,P-31m,-3m,trigonal,spglib,-P 3 2,1.4985,-2.6772,-4.1757,False,False,-28.03521218,-3.5044015225,-21.44088437,-2.68011054625,-3.5044015225,-2.68011054625,0.0,0.0,0.08073056250000032,0,False,6.351617894770094,6.351617832463627,22.819371,90.0,90.0,120.00076906595861,797.2594178972845,
1.1962,2dm-3619,mp-17524,mp-17524,top-down,GeAs2,As2 Ge1,AB2,As-Ge,2,mp-17524_top-down-relax,26,Pmc2_1,As|Ge,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.1962,-1.7011,-2.8973,False,False,-56.19761891,-4.683134909166667,-44.22164021,-3.6851366841666664,-4.683134909166667,-3.6851366841666664,0.0,0.0,0.07599557458333317,0,False,3.76143336,10.56315758,26.149775,90.0,90.0,90.0,1038.9988981753286,
1.8069999999999997,2dm-3620,mp-21365,mp-21365,top-down,InSbS3,In1 S3 Sb1,ABC3,In-S-Sb,3,mp-21365_top-down-relax,11,P2_1/m,In|S|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.8069999999999997,-1.3903,-3.1973,False,False,-42.38238137,-4.238238137,-36.4415212,-3.6441521199999998,-4.238238137,-3.6441521199999998,-0.0,-0.0,,0.013816908875000422,False,3.8898199,9.00439077,25.425169,90.0,90.0,90.0,890.5281992374505,
0.0,2dm-3621,mp-15121,mp-15121,top-down,RbFe2Te3,Fe2 Rb1 Te3,AB2C3,Fe-Rb-Te,3,mp-15121_top-down-relax,51,Pmma,Fe|Rb|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-57.51227023,-4.792689185833333,-40.5327557,-3.377729641666667,-4.792689185833333,-3.377729641666667,11.9610407,11.9610407,,0.12843794249999974,False,5.55279436,9.7492363,24.076995,90.0,90.0,90.0,1303.4202673394657,
1.2961999999999998,2dm-3622,mp-22877,mp-22877,top-down,VCl2,Cl2 V1,AB2,Cl-V,2,mp-22877_top-down-relax,164,P-3m1,Cl|V,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2961999999999998,-1.237,-2.5332,False,False,-16.2121199,-5.404039966666667,-13.25063919,-4.41687973,-5.404039966666667,-4.41687973,3.0021073,3.0021073,0.07131423000000048,0,False,3.63352723,3.6335273134538872,22.665532,90.0,90.0,119.99999933127377,259.1513049977813,
0.2530999999999999,2dm-3623,mp-27215,mp-27215,top-down,CrI2,Cr1 I2,AB2,Cr-I,2,mp-27215_top-down-relax,12,C2/m,Cr|I,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.2530999999999999,-1.8739,-2.127,False,False,-13.56994552,-4.523315173333333,-10.35490493,-3.4516349766666665,-4.523315173333333,-3.4516349766666665,4.0023242,4.0023242,0.08496090333333361,0,False,3.94157103,4.270397059259913,23.26583,90.0,90.0,117.48389389144077,347.4150428616994,
5.5747,2dm-3624,mp-22968,mp-22968,top-down,NaClO4,Cl1 Na1 O4,ABC4,Cl-Na-O,3,mp-22968_top-down-relax,59,Pmmn,Cl|Na|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,5.5747,-0.7793,-6.354,True,False,-51.88961609,-4.324134674166666,-41.80250583,-3.4835421525,-4.324134674166666,-3.4835421525,-0.0,-0.0,0.12183216833333299,0.04302014583333502,False,6.87033613,6.78295757,22.792057,90.0,90.0,90.0,1062.1371716011795,
3.0495,2dm-3625,mp-23008,mp-23008,top-down,PbBrF,Br1 F1 Pb1,ABC,Br-F-Pb,3,mp-23008_top-down-relax,129,P4/nmm,Br|F|Pb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.0495,-0.9171,-3.9666,False,False,-24.45928657,-4.076547761666666,-18.16337361,-3.027228935,-4.076547761666666,-3.027228935,0.0,0.0,,0,False,4.07129596,4.07129596,25.470245,90.0,90.0,90.0,422.18079270639123,
0.031200000000000117,2dm-3626,mp-27848,mp-27848,top-down,TiIN,I1 N1 Ti1,ABC,I-N-Ti,3,mp-27848_top-down-relax,59,Pmmn,I|N|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.031200000000000117,-1.9303,-1.9615,True,False,-42.40726908,-7.06787818,-37.94947573,-6.324912621666667,-7.06787818,-6.324912621666667,7e-06,7e-06,0.04426641000000053,0,False,3.53196442,3.96750147,25.80328,90.0,90.0,90.0,361.5832728139256,
0.0,2dm-3627,mp-17801,mp-17801,top-down,Hf2CuGe4,Cu1 Ge4 Hf2,AB2C4,Cu-Ge-Hf,3,mp-17801_top-down-relax,129,P4/nmm,Cu|Ge|Hf,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-89.00300613,-6.357357580714286,-56.37372225,-4.026694446428571,-6.357357580714286,-4.026694446428571,0.000184,0.000184,,0.14801812214285714,False,3.77274196,3.77795756,34.721605,90.0,90.0,90.0,494.89602929788396,
2.5333999999999994,2dm-3628,mp-22849,mp-22849,top-down,BiI3,Bi1 I3,AB3,Bi-I,2,mp-22849_top-down-relax,162,P-31m,Bi|I,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.5333999999999994,-1.5121,-4.0455,False,False,-20.69631919,-2.58703989875,-14.78543756,-1.848179695,-2.58703989875,-1.848179695,0.0,0.0,0.09570723874999998,0.009219637499999767,False,7.6036854300000005,7.603686238250903,23.70417354,90.0,90.0,59.999999551931815,1186.8717062718988,
3.0232,2dm-3629,mp-2097,mp-2097,top-down,SnO,O1 Sn1,AB,O-Sn,2,mp-2097_top-down-relax,129,P4/nmm,O|Sn,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.0232,0.0724,-2.9508,False,False,-22.90722277,-5.7268056925,-17.55072588,-4.38768147,-5.7268056925,-4.38768147,0.0,0.0,0.10059057249999981,0.03770611000000024,False,3.81786966,3.81786966,22.324217,90.0,90.0,90.0,325.4006610284066,
0.0,2dm-3630,mp-23143,mp-23143,top-down,Ca2Cu(ClO)2,Ca2 Cl2 Cu1 O2,AB2C2D2,Ca-Cl-Cu-O,4,mp-23143_top-down-relax,123,P4/mmm,Ca|Cl|Cu|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-35.88628301,-5.126611858571429,-28.43104019,-4.0615771700000005,-5.126611858571429,-4.0615771700000005,-8.6e-06,-8.6e-06,0.06365633571428564,0.020284489285715246,False,3.81841475,3.81841475,25.7104099,90.0,90.0,90.0,374.8652632909456,
0.9683,2dm-3631,mp-28037,mp-28037,top-down,Mo2SBr2,Br2 Mo2 S1,AB2C2,Br-Mo-S,3,mp-28037_top-down-relax,51,Pmma,Br|Mo|S,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.9683,-0.9199,-1.8882,True,False,-195.36742557,-6.512247519,-167.8208788,-5.5940292933333335,-6.512247519,-5.5940292933333335,0.0,0.0,0.043218952333333505,0,False,6.67598431,12.06017202,26.376456,90.0,90.0,90.0,2123.6612960939074,
4.6494,2dm-3632,mp-23918,mp-23918,top-down,NaGaH4,Ga1 H4 Na1,ABC4,Ga-H-Na,3,mp-23918_top-down-relax,51,Pmma,Ga|H|Na,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,4.6494,-1.1425,-5.7919,True,False,-36.46583749,-3.038819790833333,-28.80862643,-2.4007188691666665,-3.038819790833333,-2.4007188691666665,-0.0,-0.0,,0,False,6.14689073,7.06385162,22.59197,90.0,90.0,90.0,980.9596949142109,
0.0,2dm-3633,mp-29133,mp-29133,top-down,OsCl2O,Cl2 O1 Os1,ABC2,Cl-O-Os,3,mp-29133_top-down-relax,47,Pmmm,Cl|O|Os,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-22.50747387,-5.6268684675,-19.2294111,-4.807352775,-5.6268684675,-4.807352775,1.12e-05,1.12e-05,0.06706011500000031,0,False,3.61128118,3.72734563,23.168512,90.0,90.0,90.0,311.8595964918833,
2.0599,2dm-3634,mp-19727,mp-19727,top-down,PbCN2,C1 N2 Pb1,ABC2,C-N-Pb,3,mp-19727_top-down-relax,11,P2_1/m,C|N|Pb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.0599,-0.3001,-2.36,False,False,-58.17733897,-7.27216737125,-53.42657763,-6.67832220375,-7.27216737125,-6.67832220375,0.0,0.0,0.07077109812500026,0.009138116249999939,False,3.89369577,5.522444913922804,22.93043457969485,90.75372650968785,90.0,90.0,493.02406041444704,
1.8206999999999998,2dm-3635,mp-27362,mp-27362,top-down,Nb(SCl)2,Cl2 Nb1 S2,AB2C2,Cl-Nb-S,3,mp-27362_top-down-relax,12,C2/m,Cl|Nb|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.8206999999999998,-1.5683,-3.389,False,False,-54.20071483,-5.420071483,-49.07636693,-4.907636693,-5.420071483,-4.907636693,0.0,0.0,0.06850616500000051,0,False,6.30513896,6.409801193708374,24.07775,90.0,90.0,60.53868727757151,847.2619012136917,
0.0,2dm-3636,mp-22035,mp-22035,top-down,KFe2S3,Fe2 K1 S3,AB2C3,Fe-K-S,3,mp-22035_top-down-relax,51,Pmma,Fe|K|S,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-68.36249541,-5.6968746175,-53.70727535,-4.475606279166667,-5.6968746175,-4.475606279166667,-0.7673796,-0.7673796,,0.043611377500001325,False,5.15584579,8.51757698,23.918231,90.0,90.0,90.0,1050.376610657519,
3.3946999999999994,2dm-3637,mp-28577,mp-28577,top-down,RbBrF4,Br1 F4 Rb1,ABC4,Br-F-Rb,3,mp-28577_top-down-relax,127,P4/mbm,Br|F|Rb,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,3.3946999999999994,-3.4923,-6.887,True,False,-39.3492235,-3.2791019583333334,-28.68503564,-2.3904196366666666,-3.2791019583333334,-2.3904196366666666,0.0,0.0,0.04467736416666668,0,False,7.02952774,7.02952774,22.44673546,90.0,90.0,90.0,1109.1888277256442,
2.0728,2dm-3638,mp-22863,mp-22863,top-down,CuI,Cu1 I1,AB,Cu-I,2,mp-22863_top-down-relax,129,P4/nmm,Cu|I,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.0728,-0.2217,-2.2945,True,False,-11.804199,-2.95104975,-4.24072343,-1.0601808575,-2.95104975,-1.0601808575,0.0,0.0,0.07902827749999997,0.014321027499999861,False,4.03561223,4.03561223,23.396832,90.0,90.0,90.0,381.0446914855457,
1.7883999999999998,2dm-3639,mp-29249,mp-29249,top-down,GeAsSe,As1 Ge1 Se1,ABC,As-Ge-Se,3,mp-29249_top-down-relax,17,P222_1,As|Ge|Se,17,P222_1,222,orthorhombic,spglib,P 2c 2,1.7883999999999998,-1.9634,-3.7518,True,False,-53.11351668,-4.426126389999999,-40.88200473,-3.4068337275,-4.426126389999999,-3.4068337275,-0.0,-0.0,0.09541607958333298,0,False,5.11377838,10.37813187,23.389651,90.0,90.0,90.0,1241.3230767237394,
0.0,2dm-3640,mp-23194,mp-23194,top-down,LaI2,I2 La1,AB2,I-La,2,mp-23194_top-down-relax,123,P4/mmm,I|La,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-12.26510016,-4.08836672,-10.38693301,-3.4623110033333333,-4.08836672,-3.4623110033333333,-0.0010468,-0.0010468,0.08503098333333314,0,False,3.93960531,3.93960531,23.801584,90.0,90.0,90.0,369.4122464223664,
3.936,2dm-3641,mp-24120,mp-24120,top-down,CaAsH5O6,As1 Ca1 H5 O6,ABC5D6,As-Ca-H-O,4,mp-24120_top-down-relax,7,Pc,As|Ca|H|O,7,Pc,m,monoclinic,spglib,P -2yc,3.936,0.016,-3.92,True,False,-143.51060261,-5.5196385619230774,-134.1880161,-5.161077542307693,-5.5196385619230774,-5.161077542307693,-0.0,-0.0,0.07003198923076859,0.06562082006410197,False,5.8958288729701245,6.189785329954226,28.030287,90.0,90.0,114.11478649779252,933.6621226653484,
3.2434,2dm-3642,mp-27356,mp-27356,top-down,AsO2,As1 O2,AB2,As-O,2,mp-27356_top-down-relax,31,Pmn2_1,As|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,3.2434,-3.6255,-6.8689,True,False,-70.77335072,-5.897779226666667,-64.50815232,-5.3756793599999995,-5.897779226666667,-5.3756793599999995,0.0,0.0,0.18894981583333337,0.08026150729166659,False,5.33105822,7.46454352,25.995831,90.0,90.0,90.0,1034.4759175257543,
0.9118999999999999,2dm-3643,mp-24936,mp-24936,top-down,Sr3Fe2Br2O5,Br2 Fe2 O5 Sr3,A2B2C3D5,Br-Fe-O-Sr,4,mp-24936_top-down-relax,123,P4/mmm,Br|Fe|O|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.9118999999999999,-0.8165,-1.7284,False,False,-69.94002651,-5.8283355425,-58.1414855,-4.8451237916666665,-5.8283355425,-4.8451237916666665,10.0116919,10.0116919,0.028695490833333892,0.009422847760415465,True,3.98145308,3.98145308,30.382989,90.0,90.0,90.0,481.63018846020617,
4.6395,2dm-3644,mp-23046,mp-23046,top-down,SrIF,F1 I1 Sr1,ABC,F-I-Sr,3,mp-23046_top-down-relax,129,P4/nmm,F|I|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,4.6395,0.7466,-3.8929,False,False,-27.29066017,-4.548443361666666,-22.67520023,-3.7792000383333337,-4.548443361666666,-3.7792000383333337,-0.0,-0.0,0.053593619999999564,0,False,4.22396668,4.22396668,26.006202,90.0,90.0,90.0,463.99991278728004,
0.7748000000000002,2dm-3645,mp-28691,mp-28691,top-down,TaTe4I,I1 Ta1 Te4,ABC4,I-Ta-Te,3,mp-28691_top-down-relax,67,Cmme,I|Ta|Te,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,0.7748000000000002,-1.7587,-2.5335,False,False,-55.18177596,-4.59848133,-47.22382901,-3.9353190841666668,-4.59848133,-3.9353190841666668,0.0,0.0,,0,False,6.744387553650807,9.192811760870638,24.685759928450548,90.11222564644693,90.01381891796916,111.53514446266978,1423.6695486755584,
2.3291,2dm-3646,mp-23066,mp-23066,top-down,Pb5(SI3)2,I6 Pb5 S2,A2B5C6,I-Pb-S,3,mp-23066_top-down-relax,12,C2/m,I|Pb|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.3291,-1.3289,-3.658,False,False,-43.73421691,-3.364170531538462,-30.91277262,-2.377905586153846,-3.364170531538462,-2.377905586153846,-0.0,-0.0,,0.030722548269229932,False,4.46825973,15.598562426977507,26.798296,90.0,90.0,81.76539623683819,1848.5419358484867,
4.038,2dm-3647,mp-28074,mp-28074,top-down,RbPaF6,F6 Pa1 Rb1,ABC6,F-Pa-Rb,3,mp-28074_top-down-relax,51,Pmma,F|Pa|Rb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,4.038,-3.6894,-7.7274,False,False,-100.23172549,-6.264482843125,-83.95358452,-5.2470990325,-6.264482843125,-5.2470990325,2.1e-05,2.1e-05,0.027591579999999283,0,False,7.05710729,8.00873643,22.533786,90.0,90.0,90.0,1273.576059941106,
3.9292000000000002,2dm-3648,mp-24205,mp-24205,top-down,SrHI,H1 I1 Sr1,ABC,H-I-Sr,3,mp-24205_top-down-relax,129,P4/nmm,H|I|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.9292000000000002,0.1671,-3.7621,False,False,-20.24077055,-3.3734617583333333,-17.49467956,-2.915779926666667,-3.3734617583333333,-2.915779926666667,-0.0,-0.0,0.057240783333333045,0,False,4.23844015,4.23844015,25.844158,90.0,90.0,90.0,464.274143419467,
3.944,2dm-3649,mp-24534,mp-24534,top-down,CaH4SeO6,Ca1 H4 O6 Se1,ABC4D6,Ca-H-O-Se,4,mp-24534_top-down-relax,13,P2/c,Ca|H|O|Se,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.944,-0.2253,-4.1693,True,False,-128.79484711,-5.366451962916667,-118.99834532,-4.958264388333333,-5.366451962916667,-4.958264388333333,0.0,0.0,0.06393551583333323,0.03788444999999907,False,5.728771288356551,6.522394614456825,27.58074,90.0,90.0,115.43231882211418,930.6942723024645,
3.9169,2dm-3650,mp-23856,mp-23856,top-down,LiHO,H1 Li1 O1,ABC,H-Li-O,3,mp-23856_top-down-relax,129,P4/nmm,H|Li|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.9169,-0.6528,-4.5697,True,False,-29.73049192,-4.955081986666666,-27.6453797,-4.6075632833333335,-4.955081986666666,-4.6075632833333335,-0.0,-0.0,0.041180138333333005,0.0061513216666657655,False,3.58529216,3.58529216,23.642814,90.0,90.0,90.0,303.91229384337987,
0.6781999999999999,2dm-3651,mp-27195,mp-27195,top-down,In4Bi2S9,Bi2 In4 S9,A2B4C9,Bi-In-S,3,mp-27195_top-down-relax,11,P2_1/m,Bi|In|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.6781999999999999,-1.7224,-2.4006,False,False,-124.12657257,-4.1375524189999995,-98.25869512,-3.2752898373333332,-4.1375524189999995,-3.2752898373333332,-0.0,-0.0,,0.07064674566666618,False,3.90370071,20.62094156,30.03316,90.0,90.0,90.0,2417.6088394155736,
0.0,2dm-3652,mp-21055,mp-21055,top-down,CeGe2,Ce1 Ge2,AB2,Ce-Ge,2,mp-21055_top-down-relax,123,P4/mmm,Ce|Ge,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-15.0359711,-5.011990366666667,-8.32839823,-2.776132743333333,-5.011990366666667,-2.776132743333333,-9.76e-05,-9.76e-05,0.7020775266666668,0.5463968177083336,False,3.93812804,3.93812804,22.585733,90.0,90.0,90.0,350.2788007851752,
0.5232,2dm-3653,mp-14791,mp-14791,top-down,Ge2Te5As2,As2 Ge2 Te5,A2B2C5,As-Ge-Te,3,mp-14791_top-down-relax,164,P-3m1,As|Ge|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.5232,0.6554,0.1322,False,False,-34.54942688,-3.838825208888889,-27.52327377,-3.05814153,-3.838825208888889,-3.05814153,-0.0,-0.0,0.040428562222222464,0.01817943666666677,False,4.16314035,4.163139866404131,33.872384,90.0,90.0,119.99999597618289,508.4151315284136,
1.5596,2dm-3654,mp-2231,mp-2231,top-down,SnS,S1 Sn1,AB,S-Sn,2,mp-2231_top-down-relax,31,Pmn2_1,S|Sn,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.5596,-0.5295,-2.0891,False,False,-17.85828325,-4.4645708125,-13.35155803,-3.3378895075,-4.4645708125,-3.3378895075,-0.0,-0.0,0.1415602412500001,0.031040832500000448,False,4.05176975,4.29005408,22.944182,90.0,90.0,90.0,398.8229151310074,
0.5740000000000003,2dm-3655,mp-27850,mp-27850,top-down,TiNCl,Cl1 N1 Ti1,ABC,Cl-N-Ti,3,mp-27850_top-down-relax,59,Pmmn,Cl|N|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.5740000000000003,-3.0959,-3.6699,True,False,-45.35500068,-7.559166780000001,-40.95000415,-6.825000691666666,-7.559166780000001,-6.825000691666666,-0.0,-0.0,0.0386454916666672,0,False,3.27178571,3.95088952,25.224666,90.0,90.0,90.0,326.0657337656834,
0.0,2dm-3656,mp-1907,mp-1907,top-down,TiTe2,Te2 Ti1,AB2,Te-Ti,2,mp-1907_top-down-relax,164,P-3m1,Te|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.23154686,-5.410515620000001,-13.36927594,-4.456425313333333,-5.410515620000001,-4.456425313333333,-7.1e-06,-7.1e-06,0.11011516333333393,0,False,3.78048427,3.7804838177478186,23.447106,90.0,90.0,119.99999529463554,290.2115668007918,
2.2791,2dm-3657,mp-27182,mp-27182,top-down,GdBr3,Br3 Gd1,AB3,Br-Gd,2,mp-27182_top-down-relax,162,P-31m,Br|Gd,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.2791,-3.4586,-5.7377,True,False,-53.24245909,-6.65530738625,-44.76095743,-5.59511967875,-6.65530738625,-5.59511967875,14.0096612,14.0096612,0.07666859750000032,0,False,7.197635274450127,7.197635864157934,23.221851,90.0,90.0,119.97219305737019,1042.1465492519799,
2.5515,2dm-3658,mp-27622,mp-27622,top-down,Na2PbO2,Na2 O2 Pb1,AB2C2,Na-O-Pb,3,mp-27622_top-down-relax,13,P2/c,Na|O|Pb,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.5515,0.4033,-2.1482,False,False,-90.72979858,-4.536489929,-64.93749927,-3.2468749635000003,-4.536489929,-3.2468749635000003,-2.81e-05,-2.81e-05,,0,False,6.02916188,6.96186846,25.568512,90.0,90.0,90.0,1073.2186528596276,
3.5213,2dm-3659,mp-20815,mp-20815,top-down,SnPbF4,F4 Pb1 Sn1,ABC4,F-Pb-Sn,3,mp-20815_top-down-relax,129,P4/nmm,F|Pb|Sn,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.5213,1.22,-2.3013,False,False,-58.08131995,-4.840109995833333,-43.13786702,-3.594822251666667,-4.840109995833333,-3.594822251666667,0.0,0.0,,0.03900427875000023,False,4.30868946,4.30868946,27.918416,90.0,90.0,90.0,518.2999451161029,
1.5462999999999996,2dm-3660,mp-28136,mp-28136,top-down,Hg2IO,Hg2 I1 O1,ABC2,Hg-I-O,3,mp-28136_top-down-relax,5,C2,Hg|I|O,5,C2,2,monoclinic,spglib,C 2y,1.5462999999999996,-2.9333,-4.4796,False,False,-15.94612289,-1.99326536125,-6.27855162,-0.7848189525,-1.99326536125,-0.7848189525,-0.0,-0.0,0.23470061125000008,0.04901858812500004,False,7.00119914,9.643820554038223,21.256252,90.0,90.0,68.71613308946206,1337.2971090374717,
2.7782,2dm-3661,mp-28929,mp-28929,top-down,DySI,Dy1 I1 S1,ABC,Dy-I-S,3,mp-28929_top-down-relax,59,Pmmn,Dy|I|S,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.7782,-1.0368,-3.815,True,False,-31.41858456,-5.23643076,-27.15033453,-4.5250557549999995,-5.23643076,-4.5250557549999995,-0.0,-0.0,0.05486858666666716,0,False,4.17108668,5.31303842,26.6928539,90.0,90.0,90.0,591.5441732829447,
2.0015,2dm-3662,mp-17945,mp-17945,top-down,RbPSe6,P1 Rb1 Se6,ABC6,P-Rb-Se,3,mp-17945_top-down-relax,29,Pca2_1,P|Rb|Se,29,Pca2_1,mm2,orthorhombic,spglib,P 2c -2ac,2.0015,-1.6453,-3.6468,False,False,-119.48718811,-3.7339746284375,-107.76767102,-3.367739719375,-3.7339746284375,-3.367739719375,0.0,0.0,0.10286745375000006,0.009863327089843388,False,11.23496175,12.17222925,25.870156,90.0,90.0,90.0,3537.8610257375194,
1.8151000000000002,2dm-3663,mp-27397,mp-27397,top-down,IrBr3,Br3 Ir1,AB3,Br-Ir,2,mp-27397_top-down-relax,162,P-31m,Br|Ir,162,P-31m,-3m,trigonal,spglib,-P 3 2,1.8151000000000002,-1.9432,-3.7583,False,False,-29.84845049,-3.73105631125,-24.28134631,-3.03516828875,-3.73105631125,-3.03516828875,-0.0,-0.0,0.08068438000000011,0,False,6.407049714281328,6.407049581644101,22.782597,90.0,90.0,120.00154320198911,809.9221656732536,
2.4337999999999997,2dm-3664,mp-25643,mp-25643,top-down,V2O5,O5 V2,A2B5,O-V,2,mp-25643_top-down-relax,11,P2_1/m,O|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.4337999999999997,-4.6719,-7.1057,False,False,-103.90516569,-7.4217975492857144,-89.33912309,-6.381365935,-7.4217975492857144,-6.381365935,5.37e-05,5.37e-05,0.0671211464285717,0.0334578178571423,True,3.62032614,10.08531169,24.973404,90.0,90.0,90.0,911.8318622557346,
0.0,2dm-3665,mp-1892,mp-1892,top-down,Ba2N,Ba2 N1,AB2,Ba-N,2,mp-1892_top-down-relax,164,P-3m1,Ba|N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-12.86728996,-4.289096653333334,-10.43887873,-3.4796262433333336,-4.289096653333334,-3.4796262433333336,-0.0043993,-0.0043993,0.20930816333333313,0.11475755333333293,False,3.97096314,3.9709634892406647,23.013152,90.0,90.0,60.0000029093161,314.2667976686517,
2.1897,2dm-3666,mp-19090,mp-19090,top-down,MnTeMoO6,Mn1 Mo1 O6 Te1,ABCD6,Mn-Mo-O-Te,4,mp-19090_top-down-relax,18,P2_12_12,Mn|Mo|O|Te,18,P2_12_12,222,orthorhombic,spglib,P 2 2ab,2.1897,-1.4097,-3.5994,False,False,-121.10046336,-6.72780352,-105.02657194,-5.834809552222222,-6.72780352,-5.834809552222222,10.0043672,10.0043672,0.05051856500000085,0.018671272361114433,True,5.1358242,5.37974207,27.64137847,90.0,90.0,90.0,763.7149652476947,
2.3891,2dm-3667,mp-27703,mp-27703,top-down,InBrO,Br1 In1 O1,ABC,Br-In-O,3,mp-27703_top-down-relax,59,Pmmn,Br|In|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.3891,-1.7855,-4.1746,False,False,-26.22808505,-4.371347508333334,-20.14012263,-3.3566871050000002,-4.371347508333334,-3.3566871050000002,0.0,0.0,0.04024864500000014,0,False,3.66368105,4.09955061,25.978651,90.0,90.0,90.0,390.1849428175323,
0.7258,2dm-3668,mp-28745,mp-28745,top-down,Nb2Te6I,I1 Nb2 Te6,AB2C6,I-Nb-Te,3,mp-28745_top-down-relax,2,P-1,I|Nb|Te,2,P-1,-1,triclinic,spglib,-P 1,0.7258,-1.4331,-2.1589,False,False,-87.84237896,-4.880132164444444,-73.65561045,-4.091978358333333,-4.880132164444444,-4.091978358333333,-0.0,-0.0,0.10719328611111134,0.0064698473148130375,False,9.314342836071356,9.728836822800325,25.380927607897103,89.63733478766058,90.20723814791874,112.72346052305325,2121.3945783867402,
2.6469,2dm-3669,mp-20878,mp-20878,top-down,PbO,O1 Pb1,AB,O-Pb,2,mp-20878_top-down-relax,57,Pbcm,O|Pb,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,2.6469,0.3417,-2.3052,False,False,-43.42062348,-5.427577935,-33.24745011,-4.15593126375,-5.427577935,-4.15593126375,0.0,0.0,0.06917110749999988,0.026986314999999372,False,4.77494451,5.59387314,22.719646,90.0,90.0,90.0,606.8516013393943,
0.011499999999999844,2dm-3670,mp-2330,mp-2330,top-down,Nb2Se3,Nb2 Se3,A2B3,Nb-Se,2,mp-2330_top-down-relax,11,P2_1/m,Nb|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.011499999999999844,-2.2342,-2.2457,False,False,-69.45151714,-6.9451517140000005,-60.0689711,-6.00689711,-6.9451517140000005,-6.00689711,-0.0,-0.0,0.1373074480000005,0.048678290999998985,False,3.42816745,9.92020541,23.767864,90.0,90.0,90.0,808.3004966421239,
0.0,2dm-3671,mp-28934,mp-28934,top-down,Ta2Te5Pd3,Pd3 Ta2 Te5,A2B3C5,Pd-Ta-Te,3,mp-28934_top-down-relax,31,Pmn2_1,Pd|Ta|Te,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.0,,,False,False,-118.21343409,-5.9106717045,-93.97194071,-4.6985970355,-5.9106717045,-4.6985970355,-0.0,-0.0,,0,False,3.72332328,18.77100767,24.44891727,90.0,90.0,90.0,1708.7477821801344,
4.3476,2dm-3672,mp-28420,mp-28420,top-down,SrH4O3,H4 O3 Sr1,AB3C4,H-O-Sr,3,mp-28420_top-down-relax,26,Pmc2_1,H|O|Sr,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,4.3476,-0.124,-4.4716,True,False,-84.37938294,-5.27371143375,-79.33129747,-4.958206091875,-5.27371143375,-4.958206091875,0.0,0.0,0.06191240375000007,0.033059075000000604,False,3.58850245,6.61198471,25.815293,90.0,90.0,90.0,612.5226408420006,
2.3045,2dm-3673,mp-27500,mp-27500,top-down,NaSO2,Na1 O2 S1,ABC2,Na-O-S,3,mp-27500_top-down-relax,13,P2/c,Na|O|S,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.3045,-0.5106,-2.8151,True,,-84.51788064,-5.28236754,-72.62862384,-4.53928899,-5.28236754,-4.53928899,-0.0,-0.0,0.05174122687499949,0.12684924627604133,False,6.395930206832908,6.562289621473721,24.557083,90.0,90.0,119.43259785122335,897.6795262414917,
0.0,2dm-3674,mp-29132,mp-29132,top-down,RuCl2O,Cl2 O1 Ru1,ABC2,Cl-O-Ru,3,mp-29132_top-down-relax,47,Pmmm,Cl|O|Ru,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-20.8052932,-5.2013233,-17.44591208,-4.36147802,-5.2013233,-4.36147802,-1.26e-05,-1.26e-05,0.06467301500000033,0,False,3.54585051,3.6976926315230108,23.36389494614567,89.98509426448918,90.0,90.0,306.3348875701463,
0.19160000000000021,2dm-3675,mp-27153,mp-27153,top-down,UBr4,Br4 U1,AB4,Br-U,2,mp-27153_top-down-relax,12,C2/m,Br|U,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.19160000000000021,-3.2794,-3.471,False,False,-48.82830748,-4.882830748,-42.74776347,-4.274776347,-4.882830748,-4.274776347,4.0043036,4.0043036,0.07114144899999975,0,False,7.111061805625381,7.111061873623605,25.183597,90.0,90.0,76.97681927015641,1240.7091982897145,
1.9443000000000006,2dm-3676,mp-23315,mp-23315,top-down,IO3,I1 O3,AB3,I-O,2,mp-23315_top-down-relax,12,C2/m,I|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.9443000000000006,-3.7575,-5.7018,False,False,-66.75588104,-4.172242565,-57.99548873,-3.624718045625,-4.172242565,-3.624718045625,0.0,0.0,0.07672935062499997,0.05754152640624888,False,6.834069442179768,6.853822519136676,22.558957,90.0,90.0,81.85620207042638,1045.9946255030004,
4.6119,2dm-3677,mp-24170,mp-24170,top-down,CaPH3O4,Ca1 H3 O4 P1,ABC3D4,Ca-H-O-P,4,mp-24170_top-down-relax,14,P2_1/c,Ca|H|O|P,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.6119,0.7295,-3.8824,True,False,-215.5605132,-5.987792033333333,-202.60565347,-5.627934818611111,-5.987792033333333,-5.627934818611111,0.0,0.0,0.058729288611111485,0.033030955473548396,False,6.68911579,7.903740697211225,27.02178758688796,89.45935379125902,90.0,90.0,1428.5522786631134,
2.7401,2dm-3678,mp-22939,mp-22939,top-down,BiClO,Bi1 Cl1 O1,ABC,Bi-Cl-O,3,mp-22939_top-down-relax,129,P4/nmm,Bi|Cl|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.7401,-1.2516,-3.9917,False,False,-28.91518657,-4.819197761666667,-24.02241297,-4.003735495,-4.819197761666667,-4.003735495,-0.0,-0.0,0.07063603666666651,0,False,3.88501226,3.88501226,25.299774,90.0,90.0,90.0,381.8575914964839,
2.8858,2dm-3679,mp-28928,mp-28928,top-down,DySBr,Br1 Dy1 S1,ABC,Br-Dy-S,3,mp-28928_top-down-relax,59,Pmmn,Br|Dy|S,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.8858,-1.4712,-4.357,True,,-32.89082926,-5.481804876666666,-28.68506682,-4.78084447,-5.481804876666666,-4.78084447,-0.0,-0.0,0.053500351666667,0,False,4.04864428,5.33225684,26.256839,90.0,90.0,90.0,566.8434359562555,
0.8138000000000001,2dm-3680,mp-15700,mp-15700,top-down,Zn3As2,As2 Zn3,A2B3,As-Zn,2,mp-15700_top-down-relax,115,P-4m2,As|Zn,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.8138000000000001,-2.0747,-2.8885,True,False,-51.33977528,-2.566988764,-19.10792432,-0.9553962159999999,-2.566988764,-0.9553962159999999,0.0,0.0,,0.20142147237499985,False,8.61513937,8.61513937,25.78159276,90.0,90.0,90.0,1913.5259633222768,
5.524,2dm-3681,mp-25469,mp-25469,top-down,AlCl3,Al1 Cl3,AB3,Al-Cl,2,mp-25469_top-down-relax,162,P-31m,Al|Cl,162,P-31m,-3m,trigonal,spglib,-P 3 2,5.524,-0.2534,-5.7774,True,False,-30.59235979,-3.82404497375,-27.98555606,-3.4981945075,-3.82404497375,-3.4981945075,0.0,0.0,0.06636058249999977,0,False,5.956954257303925,5.956954308940125,22.686737,90.0,90.0,119.98306625863603,697.3090201969964,
0.0,2dm-3682,mp-22152,mp-22152,top-down,NaFeAs,As1 Fe1 Na1,ABC,As-Fe-Na,3,mp-22152_top-down-relax,129,P4/nmm,As|Fe|Na,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-30.16453193,-5.027421988333333,-20.31278644,-3.385464406666667,-5.027421988333333,-3.385464406666667,-0.1457345,-0.1457345,,0.05970097000000241,False,3.87249727,3.87249727,24.818933,90.0,90.0,90.0,372.19055435196975,
0.0,2dm-3683,mp-23095,mp-23095,top-down,Ca3Cu2(ClO2)2,Ca3 Cl2 Cu2 O4,A2B2C3D4,Ca-Cl-Cu-O,4,mp-23095_top-down-relax,123,P4/mmm,Ca|Cl|Cu|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-59.08417441,-5.371288582727273,-46.28213582,-4.207466892727273,-5.371288582727273,-4.207466892727273,-5.1e-06,-5.1e-06,0.04104514545454574,0.007954482727274836,False,3.84015128,3.84015128,28.734563,90.0,90.0,90.0,423.741757519233,
0.0,2dm-3684,mp-28149,mp-28149,top-down,Bi9I2,Bi9 I2,A2B9,Bi-I,2,mp-28149_top-down-relax,11,P2_1/m,Bi|I,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-77.28036344,-3.5127437927272727,-43.721464,-1.9873392727272725,-3.5127437927272727,-1.9873392727272725,-4e-07,-4e-07,0.09765980863636403,0.07001715439393941,False,4.46034153,13.31532151,34.949519,90.0,90.0,90.0,2075.682741982609,
0.4303999999999999,2dm-3685,mp-29073,mp-29073,top-down,Nb2GeTe4,Ge1 Nb2 Te4,AB2C4,Ge-Nb-Te,3,mp-29073_top-down-relax,55,Pbam,Ge|Nb|Te,55,Pbam,mmm,orthorhombic,spglib,-P 2 2ab,0.4303999999999999,-1.1624,-1.5928,False,False,-81.41203373,-5.815145266428572,-64.90666162,-4.636190115714285,-5.815145266428572,-4.636190115714285,-0.0,-0.0,0.08076452678571489,0,False,6.55247042,7.97767642,23.799407,90.0,90.0,90.0,1244.0780343658432,
1.8584999999999998,2dm-3686,mp-23192,mp-23192,top-down,HgI2,Hg1 I2,AB2,Hg-I,2,mp-23192_top-down-relax,115,P-4m2,Hg|I,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,1.8584999999999998,-2.2567,-4.1152,False,False,-4.24799697,-1.41599899,-1.57869729,-0.52623243,-1.41599899,-0.52623243,0.0,0.0,0.10878582166666673,0.013660666041666492,False,4.35878089,4.35878089,23.537958,90.0,90.0,90.0,447.19697784059764,
3.4339,2dm-3687,mp-27439,mp-27439,top-down,TmIO,I1 O1 Tm1,ABC,I-O-Tm,3,mp-27439_top-down-relax,129,P4/nmm,I|O|Tm,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.4339,0.5995,-2.8344,False,False,-38.36902025,-6.394836708333333,-33.49987612,-5.583312686666667,-6.394836708333333,-5.583312686666667,0.0,0.0,0.04642203333333228,0,False,3.86427848,3.86427848,25.978991,90.0,90.0,90.0,387.9351324403445,
0.0,2dm-3688,mp-25214,mp-25214,top-down,NbO2,Nb1 O2,AB2,Nb-O,2,mp-25214_top-down-relax,187,P-6m2,Nb|O,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-26.470747,-8.823582333333333,-23.61790567,-7.872635223333333,-8.823582333333333,-7.872635223333333,0.5841709,0.5841709,0.06749105500000052,0.2824312000000031,False,3.00012826,3.000128321404306,22.381326,90.0,90.0,120.00001034905641,174.46007389878443,
0.5503999999999998,2dm-3689,mp-22449,mp-22449,top-down,InCu(PSe3)2,Cu1 In1 P2 Se6,ABC2D6,Cu-In-P-Se,4,mp-22449_top-down-relax,149,P312,Cu|In|P|Se,149,P312,32,trigonal,spglib,P 3 2,0.5503999999999998,-1.9817,-2.5321,True,False,-40.57106961,-4.057106961000001,-33.11715937,-3.311715937,-4.057106961000001,-3.311715937,0.0,0.0,0.07488487399999988,0.018235038374996293,False,6.43909824,6.439097977331319,23.432235,90.0,90.0,120.00000134941418,841.3843397202559,
1.7392999999999998,2dm-3690,mp-28490,mp-28490,top-down,Tl3BSe3,B1 Se3 Tl3,AB3C3,B-Se-Tl,3,mp-28490_top-down-relax,11,P2_1/m,B|Se|Tl,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.7392999999999998,-0.8728,-2.6121,True,False,-52.50731507,-3.7505225049999997,-38.23402563,-2.7310018307142854,-3.7505225049999997,-2.7310018307142854,0.0,0.0,,0,False,5.641720702892761,10.15677473,26.24495674274385,90.0,91.03012387553227,90.0,1503.6372220480273,
2.891,2dm-3691,mp-28179,mp-28179,top-down,NaTaCl6,Cl6 Na1 Ta1,ABC6,Cl-Na-Ta,3,mp-28179_top-down-relax,4,P2_1,Cl|Na|Ta,4,P2_1,2,monoclinic,spglib,P 2yb,2.891,-2.5244,-5.4154,True,False,-71.89803871,-4.493627419375,-61.50946973,-3.844341858125,-4.493627419375,-3.844341858125,0.0,0.0,0.049597636875000184,0,False,6.3573743,6.77298832,29.419431,90.0,90.0,90.0,1266.75427146073,
0.14219999999999988,2dm-3692,mp-27638,mp-27638,top-down,NiI2,I2 Ni1,AB2,I-Ni,2,mp-27638_top-down-relax,164,P-3m1,I|Ni,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.14219999999999988,-2.1635,-2.3057,False,False,-9.12161321,-3.0405377366666664,-5.18240971,-1.7274699033333334,-3.0405377366666664,-1.7274699033333334,1.9992404,1.9992404,0.07991240999999993,0,False,3.92740412,3.9274048509721777,23.007705,90.0,90.0,59.999997902489184,307.33723970216187,
3.1693,2dm-3693,mp-25142,mp-25142,top-down,V2Pb3O8,O8 Pb3 V2,A2B3C8,O-Pb-V,3,mp-25142_top-down-relax,5,C2,O|Pb|V,5,C2,2,monoclinic,spglib,C 2y,3.1693,-0.2903,-3.4596,True,False,-86.34673,-6.642056153846154,-71.61046674,-5.508497441538462,-6.642056153846154,-5.508497441538462,0.0,0.0,0.10013577923076866,0.03831399384618006,True,5.710655125935509,5.710655000177472,25.14671,90.0,90.0,113.22919560304186,753.5942555567483,
2.5369,2dm-3694,mp-2125,mp-2125,top-down,TeO2,O2 Te1,AB2,O-Te,2,mp-2125_top-down-relax,14,P2_1/c,O|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.5369,-0.715,-3.2519,False,,-64.20787529,-5.350656274166667,-58.17022548,-4.84751879,-5.350656274166667,-4.84751879,0.0,0.0,0.08958953041666717,0.01728262916666612,False,5.18443979,5.7356237554918685,23.68004671009683,92.21967397688817,90.0,90.0,703.6214342554247,
1.367,2dm-3695,mp-27628,mp-27628,top-down,Te3Cl2,Cl2 Te3,A2B3,Cl-Te,2,mp-27628_top-down-relax,14,P2_1/c,Cl|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.367,-2.2829,-3.6499,True,False,-57.60263486,-2.880131743,-49.03036338,-2.451518169,-2.880131743,-2.451518169,-0.0,-0.0,,0.04785553737499981,False,8.48966439,13.136523332157845,24.22868146435993,86.7285611637541,90.0,90.0,2697.692440807695,
3.2859999999999996,2dm-3696,mp-27934,mp-27934,top-down,CdBr2,Br2 Cd1,AB2,Br-Cd,2,mp-27934_top-down-relax,164,P-3m1,Br|Cd,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.2859999999999996,-2.0369,-5.3229,True,False,-6.82615667,-2.2753855566666665,-3.85290964,-1.2843032133333334,-2.2753855566666665,-1.2843032133333334,-0.0,-0.0,0.07534323833333323,0.0049013466666667505,False,4.01365776,4.013657593500948,23.24151588,90.0,90.0,120.00000137225067,324.2468264598873,
1.2066000000000003,2dm-3697,mp-23174,mp-23174,top-down,ReCl3,Cl3 Re1,AB3,Cl-Re,2,mp-23174_top-down-relax,164,P-3m1,Cl|Re,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2066000000000003,-3.3989,-4.6055,False,False,-124.02478839,-5.16769951625,-106.0419636,-4.41841515,-5.16769951625,-4.41841515,0.0,0.0,0.059753354999999786,0,False,10.24600359,10.24600296358668,26.856072,90.0,90.0,59.999997945307705,2441.642614292156,
0.0,2dm-3698,mp-27360,mp-27360,top-down,ReBiO4,Bi1 O4 Re1,ABC4,Bi-O-Re,3,mp-27360_top-down-relax,51,Pmma,Bi|O|Re,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-85.54995403,-7.129162835833333,-73.63134015,-6.1359450125,-7.129162835833333,-6.1359450125,-4.52e-05,-4.52e-05,,0.3325505647685203,False,3.77217417,5.68814484,29.47438,90.0,90.0,90.0,632.4221347363682,
2.9908,2dm-3699,mp-27976,mp-27976,top-down,SmBr3,Br3 Sm1,AB3,Br-Sm,2,mp-27976_top-down-relax,59,Pmmn,Br|Sm,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.9908,-1.7604,-4.7512,True,False,-34.38769276,-4.298461595,-29.57308886,-3.6966361075,-4.298461595,-3.6966361075,-0.0,-0.0,0.08792906625000008,0,False,4.02620029,9.15288912,24.38451335,90.0,90.0,90.0,898.6025976453435,
0.15229999999999988,2dm-3700,mp-20331,mp-20331,top-down,CuSbSe2,Cu1 Sb1 Se2,ABC2,Cu-Sb-Se,3,mp-20331_top-down-relax,26,Pmc2_1,Cu|Sb|Se,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.15229999999999988,-1.3683,-1.5206,True,False,-31.46584499,-3.93323062375,-22.46667762,-2.8083347025,-3.93323062375,-2.8083347025,0.0,0.0,0.1528035056250001,0.07249628937499963,False,3.99753739,6.44765343,25.21363656,90.0,90.0,90.0,649.8748174668749,
2.4231000000000003,2dm-3701,mp-25975,mp-25975,top-down,LiCu(PO3)2,Cu1 Li1 O6 P2,ABC2D6,Cu-Li-O-P,4,mp-25975_top-down-relax,13,P2/c,Cu|Li|O|P,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.4231000000000003,-0.2114,-2.6345,True,False,-130.01745358,-6.5008726789999995,-115.27900265,-5.7639501325,-6.5008726789999995,-5.7639501325,0.0,0.0,0.1020211100000008,0.09237440604167713,False,4.632194839614792,10.06494333245786,25.913477,90.0,90.0,93.35674821406717,1206.0854786074824,
2.0499,2dm-3702,mp-23332,mp-23332,top-down,BiPO4,Bi1 O4 P1,ABC4,Bi-O-P,3,mp-23332_top-down-relax,14,P2_1/c,Bi|O|P,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.0499,-1.971,-4.0209,False,False,-143.04634106,-5.9602642108333335,-126.47688436,-5.269870181666667,-5.9602642108333335,-5.269870181666667,-0.0,-0.0,,0.8410632816666661,False,6.59869389,10.963417458428435,22.998494014699077,96.09162771690278,90.0,90.0,1654.4137149229923,
1.9942,2dm-3703,mp-18625,mp-18625,top-down,KPSe6,K1 P1 Se6,ABC6,K-P-Se,3,mp-18625_top-down-relax,29,Pca2_1,K|P|Se,29,Pca2_1,mm2,orthorhombic,spglib,P 2c -2ac,1.9942,-1.7768,-3.771,False,False,-119.78106334,-3.743158229375,-106.97318418,-3.342912005625,-3.743158229375,-3.342912005625,-0.0,-0.0,0.09861374875000006,0.01608109276692682,False,11.16918918,11.87556048,25.7738128,90.0,90.0,90.0,3418.6483655854613,
2.1689,2dm-3704,mp-27171,mp-27171,top-down,Hg2P2S7,Hg2 P2 S7,A2B2C7,Hg-P-S,3,mp-27171_top-down-relax,5,C2,Hg|P|S,5,C2,2,monoclinic,spglib,C 2y,2.1689,-1.3983,-3.5672,False,False,-42.04451507,-3.822228642727273,-37.91662894,-3.4469662672727277,-3.822228642727273,-3.4469662672727277,0.0,0.0,0.08422558272727265,0.006196612424239412,False,6.03411247,6.223719362468428,25.17689595857768,90.91478401284319,89.99999995533344,118.99723902893622,826.8449577582038,
0.0,2dm-3705,mp-23896,mp-23896,top-down,LuHCl,Cl1 H1 Lu1,ABC,Cl-H-Lu,3,mp-23896_top-down-relax,164,P-3m1,Cl|H|Lu,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-27.78160536,-4.63026756,-24.00558762,-4.00093127,-4.63026756,-4.00093127,4.75e-05,4.75e-05,0.036627855000000764,0,False,3.6330883,3.633088148537686,25.966386,90.0,90.0,60.00000754394165,296.82061587458185,
1.6073,2dm-3706,mp-23162,mp-23162,top-down,ZrCl2,Cl2 Zr1,AB2,Cl-Zr,2,mp-23162_top-down-relax,187,P-6m2,Cl|Zr,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.6073,-0.645,-2.2523,False,False,-17.17418472,-5.72472824,-14.94455298,-4.98151766,-5.72472824,-4.98151766,-0.0,-0.0,0.06900668000000021,0,False,3.40782882,3.4078284130817367,23.53633796,90.0,90.0,59.99999605005111,236.7145737705779,
0.0242,2dm-3707,mp-17287,mp-17287,top-down,TaTe4Ir,Ir1 Ta1 Te4,ABC4,Ir-Ta-Te,3,mp-17287_top-down-relax,11,P2_1/m,Ir|Ta|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0242,-1.245,-1.2692,False,False,-70.80318543,-5.9002654525,-59.95818466,-4.996515388333333,-5.9002654525,-4.996515388333333,-1.5e-06,-1.5e-06,0.09811375041666714,0,False,3.8060853,12.57340572,23.997392,90.0,90.0,90.0,1148.40610533806,
0.07289999999999974,2dm-3708,mp-24164,mp-24164,top-down,CuH2(SeO3)2,Cu1 H2 O6 Se2,AB2C2D6,Cu-H-O-Se,4,mp-24164_top-down-relax,14,P2_1/c,Cu|H|O|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.07289999999999974,-4.2542,-4.3271,True,False,-111.97349784,-5.089704447272727,-96.83308977,-4.401504080454545,-5.089704447272727,-4.401504080454545,1.9952509,1.9952509,,0.025447639772727904,False,7.26371291,8.76122667,23.561907,90.0,90.0,90.0,1499.4570306088892,
4.5992,2dm-3709,mp-1880,mp-1880,top-down,SbF3,F3 Sb1,AB3,F-Sb,2,mp-1880_top-down-relax,31,Pmn2_1,F|Sb,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,4.5992,-1.5121,-6.1113,False,False,-38.08287408,-4.76035926,-31.20526042,-3.9006575525,-4.76035926,-3.9006575525,0.0,0.0,0.13345663625000048,0,False,5.20869595,6.69148612,23.123083,90.0,90.0,90.0,805.9300076360474,
1.5306000000000002,2dm-3710,mp-22987,mp-22987,top-down,BiIO,Bi1 I1 O1,ABC,Bi-I-O,3,mp-22987_top-down-relax,129,P4/nmm,Bi|I|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.5306000000000002,-0.9373,-2.4679,False,False,-26.59777982,-4.4329633033333335,-21.62642367,-3.604403945,-4.4329633033333335,-3.604403945,-0.0,-0.0,0.05139591500000007,0,False,4.01931465,4.01931465,26.221992,90.0,90.0,90.0,423.61340304596456,
0.6755,2dm-3711,mp-23567,mp-23567,top-down,CuHgSCl,Cl1 Cu1 Hg1 S1,ABCD,Cl-Cu-Hg-S,4,mp-23567_top-down-relax,26,Pmc2_1,Cl|Cu|Hg|S,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.6755,-1.7239,-2.3994,False,False,-46.50220051,-2.906387531875,-24.47511408,-1.52969463,-2.906387531875,-1.52969463,-0.0,-0.0,0.10275751281250001,0.05824142145833333,False,3.97341065,9.90129097,28.594127,90.0,90.0,90.0,1124.9471417346092,
0.0,2dm-3712,mp-27762,mp-27762,top-down,UBrN,Br1 N1 U1,ABC,Br-N-U,3,mp-27762_top-down-relax,129,P4/nmm,Br|N|U,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-51.41435357,-8.569058928333334,-47.22283897,-7.870473161666666,-8.569058928333334,-7.870473161666666,4.0269853,4.0269853,0.053333308333333385,0,False,3.83090226,3.83090226,25.836978,90.0,90.0,90.0,379.17863502314924,
0.0,2dm-3713,mp-28627,mp-28627,top-down,K4Br2O,Br2 K4 O1,AB2C4,Br-K-O,3,mp-28627_top-down-relax,123,P4/mmm,Br|K|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-16.92948684,-2.4184981199999998,-9.75053046,-1.392932922857143,-2.4184981199999998,-1.392932922857143,0.177809,0.177809,0.9802825814285712,0.8457129414285713,False,5.44902421,5.44902421,30.80214239,90.0,90.0,90.0,914.5730486622338,
0.0,2dm-3714,mp-2129,mp-2129,top-down,NdGe2,Ge2 Nd1,AB2,Ge-Nd,2,mp-2129_top-down-relax,123,P4/mmm,Ge|Nd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.80323358,-4.60107786,-7.39379172,-2.4645972400000002,-4.60107786,-2.4645972400000002,-0.1226602,-0.1226602,0.7541025016666665,0.7352817370833327,False,4.05856325,4.05856325,22.598543,90.0,90.0,90.0,372.24174617581446,
2.0065999999999997,2dm-3715,mp-27552,mp-27552,top-down,TlPbI3,I3 Pb1 Tl1,ABC3,I-Pb-Tl,3,mp-27552_top-down-relax,51,Pmma,I|Pb|Tl,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.0065999999999997,-1.5935,-3.6001,False,False,-27.40777138,-2.740777138,-16.69193901,-1.6691939009999999,-2.740777138,-1.6691939009999999,0.0,0.0,0.16124306300000013,0.0625424524999989,False,4.52401459,12.91776198,27.708298,90.0,90.0,90.0,1619.2769159065383,
0.0,2dm-3716,mp-27929,mp-27929,top-down,LaCl,Cl1 La1,AB,Cl-La,2,mp-27929_top-down-relax,164,P-3m1,Cl|La,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-19.49744652,-4.87436163,-16.46704279,-4.1167606975,-4.87436163,-4.1167606975,1.8182374,1.8182374,0.029165489999999572,0.1261002066666661,False,4.03451975,4.0345192886827475,26.453515,90.0,90.0,59.999996135586805,372.90451665784667,
1.7646,2dm-3717,mp-27749,mp-27749,top-down,K2Sb4S7,K2 S7 Sb4,A2B4C7,K-S-Sb,3,mp-27749_top-down-relax,5,C2,K|S|Sb,5,C2,2,monoclinic,spglib,C 2y,1.7646,-1.0212,-2.7858,False,False,-53.53737835,-4.118259873076923,-48.37716851,-3.7213206546153845,-4.118259873076923,-3.7213206546153845,0.0,0.0,,0.09949138461538443,False,6.48174384830463,6.48174319541921,27.705185,90.0,90.0,106.19984637328871,1117.7615098830377,
1.6099999999999994,2dm-3718,mp-23396,mp-23396,top-down,MoNCl3,Cl3 Mo1 N1,ABC3,Cl-Mo-N,3,mp-23396_top-down-relax,2,P-1,Cl|Mo|N,2,P-1,-1,triclinic,spglib,-P 1,1.6099999999999994,-4.2084,-5.8184,True,False,-111.84209353,-5.5921046765,-99.29906334,-4.964953167,-5.5921046765,-4.964953167,0.0,0.0,0.05403551449999977,0,False,8.169827056592856,9.170139991497381,25.982432789608865,90.12299976583955,89.95006589238088,99.47211032726742,1920.0193129470308,
3.9143999999999997,2dm-3719,mp-2706,mp-2706,top-down,SnF4,F4 Sn1,AB4,F-Sn,2,mp-2706_top-down-relax,123,P4/mmm,F|Sn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,3.9143999999999997,-4.9835,-8.8979,False,False,-23.25144407,-4.6502888140000005,-17.15526458,-3.431052916,-4.6502888140000005,-3.431052916,0.0,0.0,0.10454475000000008,0,False,4.14808981,4.14809151,23.818243,90.0,90.0,90.0,409.8323167688311,
2.1671,2dm-3720,mp-29236,mp-29236,top-down,InTeBr,Br1 In1 Te1,ABC,Br-In-Te,3,mp-29236_top-down-relax,14,P2_1/c,Br|In|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.1671,-1.9072,-4.0743,True,False,-36.89667023,-3.0747225191666665,-24.17205862,-2.0143382183333336,-3.0747225191666665,-2.0143382183333336,-0.0,-0.0,0.0933229291666664,0,False,7.65975319,8.3675384,24.28073,90.0,90.0,90.0,1556.2316010444922,
3.456,2dm-3721,mp-27640,mp-27640,top-down,Cd(IO3)2,Cd1 I2 O6,AB2C6,Cd-I-O,3,mp-27640_top-down-relax,4,P2_1,Cd|I|O,4,P2_1,2,monoclinic,spglib,P 2yb,3.456,-0.2878,-3.7438,False,False,-76.46552357,-4.248084642777778,-63.62724629,-3.534847016111111,-4.248084642777778,-3.534847016111111,-0.0,-0.0,0.11245224777777763,0.04528417458333234,False,5.67610102,5.87191922,27.369033,90.0,90.0,90.0,912.1991049377153,
1.6298000000000001,2dm-3722,mp-27532,mp-27532,top-down,Si(PbSe2)2,Pb2 Se4 Si1,AB2C4,Pb-Se-Si,3,mp-27532_top-down-relax,14,P2_1/c,Pb|Se|Si,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.6298000000000001,-1.3454,-2.9752,False,False,-120.66249164,-4.309374701428571,-97.8943668,-3.4962273857142856,-4.309374701428571,-3.4962273857142856,0.0,0.0,,0.036891650000000276,False,7.13252172,18.612949581400485,23.16142544511789,89.09224310564896,90.0,90.0,3074.4616425063346,
0.0,2dm-3723,mp-21096,mp-21096,top-down,CaMnSi,Ca1 Mn1 Si1,ABC,Ca-Mn-Si,3,mp-21096_top-down-relax,129,P4/nmm,Ca|Mn|Si,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-34.54773334,-5.7579555566666665,-25.66129728,-4.27688288,-5.7579555566666665,-4.27688288,3.1315563,3.1315563,0.16710769500000033,0.19008129058333445,False,3.8612193,3.8612193,25.47653246,90.0,90.0,90.0,379.82999141492536,
2.0978,2dm-3724,mp-27194,mp-27194,top-down,SnI2,I2 Sn1,AB2,I-Sn,2,mp-27194_top-down-relax,12,C2/m,I|Sn,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.0978,-1.2548,-3.3526,False,False,-25.85069707,-2.8722996744444442,-16.97830913,-1.8864787922222221,-2.8722996744444442,-1.8864787922222221,0.0,0.0,,0,False,4.49540392,11.896546218919626,24.43264,90.0,90.0,79.10922227356004,1283.1182896770054,
1.0564,2dm-3725,mp-27880,mp-27880,top-down,Nb3Cl7,Cl7 Nb3,A3B7,Cl-Nb,2,mp-27880_top-down-relax,53,Pmna,Cl|Nb,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,1.0564,-2.1436,-3.2,False,False,-222.56915171,-5.56422879275,-190.76714713,-4.76917867825,-5.56422879275,-4.76917867825,0.0,0.0,,0,False,11.13381064,13.40248397,25.93167058,90.0,90.0,90.0,3869.542519162193,
4.2166,2dm-3726,mp-27230,mp-27230,top-down,As2SO6,As2 O6 S1,AB2C6,As-O-S,3,mp-27230_top-down-relax,18,P2_12_12,As|O|S,18,P2_12_12,222,orthorhombic,spglib,P 2 2ab,4.2166,-1.3418,-5.5584,True,False,-107.9525139,-5.997361883333333,-99.39586494,-5.521992496666666,-5.997361883333333,-5.521992496666666,0.0,0.0,,0,False,4.76894391,11.28500663,23.36856417,90.0,90.0,90.0,1257.6391894516078,
0.0,2dm-3727,mp-20757,mp-20757,top-down,MnAlGe,Al1 Ge1 Mn1,ABC,Al-Ge-Mn,3,mp-20757_top-down-relax,129,P4/nmm,Al|Ge|Mn,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-34.2058655,-5.700977583333334,-22.86815137,-3.8113585616666668,-5.700977583333334,-3.8113585616666668,4.8925782,4.8925782,,0.3200071799242421,False,3.73447923,3.73447923,23.49635,90.0,90.0,90.0,327.68797118039726,
1.1068000000000002,2dm-3728,mp-28013,mp-28013,top-down,MnI2,I2 Mn1,AB2,I-Mn,2,mp-28013_top-down-relax,164,P-3m1,I|Mn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.1068000000000002,-1.7622,-2.869,False,False,-13.55899555,-4.519665183333333,-10.08883263,-3.36294421,-4.519665183333333,-3.36294421,4.9992064,4.9992064,0.08209913333333319,0,False,4.12394477,4.123944676892981,23.320309,90.0,90.0,120.00000066663311,343.47141583914805,
0.0,2dm-3729,mp-2686,mp-2686,top-down,Ca2N,Ca2 N1,AB2,Ca-N,2,mp-2686_top-down-relax,164,P-3m1,Ca|N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-13.910567,-4.6368556666666665,-10.7941094,-3.5980364666666667,-4.6368556666666665,-3.5980364666666667,0.0016267,0.0016267,0.26002591666666675,0.13902782479166742,False,3.5917809,3.591780616697681,22.510799,90.0,90.0,60.000006416475706,251.50186449727727,
0.0,2dm-3730,mp-2194,mp-2194,top-down,TiSe2,Se2 Ti1,AB2,Se-Ti,2,mp-2194_top-down-relax,164,P-3m1,Se|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.20607445,-6.068691483333333,-15.75448574,-5.251495246666667,-6.068691483333333,-5.251495246666667,7e-07,7e-07,0.09227509666666656,0,False,3.54284243,3.542842482938277,23.094961,90.0,90.0,119.99999941234152,251.04498405356836,
0.02619999999999978,2dm-3731,mp-2156,mp-2156,top-down,TiS2,S2 Ti1,AB2,S-Ti,2,mp-2156_top-down-relax,164,P-3m1,S|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.02619999999999978,-3.1286,-3.1548,False,False,-19.97602586,-6.658675286666667,-18.03616739,-6.012055796666666,-6.658675286666667,-6.012055796666666,1e-07,1e-07,0.08838281666666781,0.001952430000000227,False,3.41423445,3.4142343797976062,22.87399598,90.0,90.0,120.00000058328719,230.9188260070642,
1.8037,2dm-3732,mp-28944,mp-28944,top-down,BiTeCl,Bi1 Cl1 Te1,ABC,Bi-Cl-Te,3,mp-28944_top-down-relax,156,P3m1,Bi|Cl|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.8037,-2.0798,-3.8835,True,False,-10.63726986,-3.54575662,-8.00538087,-2.66846029,-3.54575662,-2.66846029,-0.0,-0.0,0.10366905166666651,0,False,4.28501571,4.285015254242195,23.407854,90.0,90.0,119.99999587572317,372.2177165758909,
0.0,2dm-3733,mp-27785,mp-27785,top-down,TiBr2,Br2 Ti1,AB2,Br-Ti,2,mp-27785_top-down-relax,164,P-3m1,Br|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-14.35046465,-4.783488216666666,-11.81937368,-3.939791226666667,-4.783488216666666,-3.939791226666667,2.0038442,2.0038442,0.06164799000000043,0.038634225972222325,False,3.70248525,3.702485446048868,23.26954417,90.0,90.0,120.00000676009152,276.2518373087684,
6.0688,2dm-3734,mp-23210,mp-23210,top-down,MgCl2,Cl2 Mg1,AB2,Cl-Mg,2,mp-23210_top-down-relax,164,P-3m1,Cl|Mg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",6.0688,-0.0397,-6.1085,True,False,-10.85325989,-3.617753296666667,-8.56674237,-2.85558079,-3.617753296666667,-2.85558079,0.0,0.0,0.06345968333333385,0.002327253333333612,False,3.63859075,3.638589984875258,22.746457,90.0,90.0,60.00000170512788,260.8018876276016,
0.0,2dm-3735,mp-1879,mp-1879,top-down,SmS,S1 Sm1,AB,S-Sm,2,mp-1879_top-down-relax,129,P4/nmm,S|Sm,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-24.86099921,-6.2152498025,-21.57471537,-5.3936788425,-6.2152498025,-5.3936788425,-0.0003011,-0.0003011,0.005079792500000124,0.2329130975,False,3.921704651129429,3.921704697840868,23.293072,90.0,90.0,90.01121559492674,358.24202611225536,
0.0,2dm-3736,mp-24081,mp-24081,top-down,ScHCl,Cl1 H1 Sc1,ABC,Cl-H-Sc,3,mp-24081_top-down-relax,164,P-3m1,Cl|H|Sc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-31.29226663,-5.215377771666667,-27.09592422,-4.51598737,-5.215377771666667,-4.51598737,3.4e-06,3.4e-06,0.03564703333333341,0,False,3.49311357,3.4931138522067267,25.74685524,90.0,90.0,59.999993297208505,272.0697392845481,
0.5565000000000002,2dm-3737,mp-23152,mp-23152,top-down,Bi,Bi1,A,Bi,1,mp-23152_top-down-relax,164,P-3m1,Bi,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.5565000000000002,-1.7744,-2.3309,True,False,-7.52033399,-3.760166995,-3.74076943,-1.870384715,-3.760166995,-1.870384715,0.0,0.0,0.28143574500000024,0.07726180500000002,False,4.31710441,4.317104861456916,22.35922164,90.0,90.0,59.99999719107578,360.88800742591707,
0.031100000000000017,2dm-3738,mp-27652,mp-27652,top-down,ThI2,I2 Th1,AB2,I-Th,2,mp-27652_top-down-relax,187,P-6m2,I|Th,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.031100000000000017,-0.2399,-0.271,False,False,-13.61596266,-4.53865422,-11.28658421,-3.7621947366666664,-4.53865422,-3.7621947366666664,0.0,0.0,0.09741268583333351,0.02161031111111189,False,4.0039315,4.00393227980037,24.529209,90.0,90.0,120.00000212758287,340.5552096909654,
0.0,2dm-3739,mp-228,mp-228,top-down,Te2Rh,Rh1 Te2,AB2,Rh-Te,2,mp-228_top-down-relax,164,P-3m1,Rh|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-14.50208932,-4.8340297733333335,-11.20752591,-3.7358419699999996,-4.8340297733333335,-3.7358419699999996,-1.5e-06,-1.5e-06,0.20070964333333396,0.11984416166666634,False,3.77222292,3.7722230001437977,22.756461,90.0,90.0,119.99999929719544,280.4336122475573,
0.9948,2dm-3740,mp-27948,mp-27948,top-down,Ge(BiTe2)2,Bi2 Ge1 Te4,AB2C4,Bi-Ge-Te,3,mp-27948_top-down-relax,164,P-3m1,Bi|Ge|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9948,0.1571,-0.8377,False,False,-26.23680318,-3.7481147399999997,-18.73831172,-2.676901674285714,-3.7481147399999997,-2.676901674285714,-0.0,-0.0,0.0533189071428577,0.012610655714286434,False,4.37470125,4.374701723212928,31.059379,90.0,90.0,60.00000350262967,514.7783371593375,
0.5054000000000003,2dm-3741,mp-27637,mp-27637,top-down,NiBr2,Br2 Ni1,AB2,Br-Ni,2,mp-27637_top-down-relax,164,P-3m1,Br|Ni,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.5054000000000003,-3.1043,-3.6097,False,False,-10.12937246,-3.376457486666667,-6.27355964,-2.0911865466666666,-3.376457486666667,-2.0911865466666666,1.9992228,1.9992228,0.0723035133333334,0,False,3.6496975,3.649697934548244,22.803043,90.0,90.0,59.999995056193804,263.0493349332706,
1.5966999999999998,2dm-3742,mp-25118,mp-25118,top-down,VClO,Cl1 O1 V1,ABC,Cl-O-V,3,mp-25118_top-down-relax,59,Pmmn,Cl|O|V,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.5966999999999998,-2.461,-4.0577,False,False,-38.82428433,-6.470714054999999,-32.8214097,-5.470234949999999,-6.470714054999999,-5.470234949999999,4.0031763,4.0031763,0.03662847166666694,0,True,3.36407224,3.83189964,25.27968793,90.0,90.0,90.0,325.87507772429586,
0.0,2dm-3743,mp-23313,mp-23313,top-down,InBi,Bi1 In1,AB,Bi-In,2,mp-23313_top-down-relax,129,P4/nmm,Bi|In,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-12.75377322,-3.188443305,-4.28089324,-1.07022331,-3.188443305,-1.07022331,-2e-07,-2e-07,0.2538224924999999,0.1243013925000005,False,4.68572748,4.68572748,23.98289748,90.0,90.0,90.0,526.5695047561379,
0.0,2dm-3744,mp-23382,mp-23382,top-down,Y4CI5,C1 I5 Y4,AB4C5,C-I-Y,3,mp-23382_top-down-relax,47,Pmmm,C|I|Y,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-53.8617915,-5.38617915,-45.97171127,-4.597171127,-5.38617915,-4.597171127,0.122242,0.122242,0.08028167299999911,0,False,3.96695619,8.47811567,26.262827,90.0,90.0,90.0,883.2796293963172,
1.7650000000000001,2dm-3745,mp-28233,mp-28233,top-down,MnCl2,Cl2 Mn1,AB2,Cl-Mn,2,mp-28233_top-down-relax,164,P-3m1,Cl|Mn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.7650000000000001,-2.4407,-4.2057,False,False,-16.1044475,-5.368149166666666,-12.7417908,-4.2472636,-5.368149166666666,-4.2472636,4.9993704,4.9993704,0.06729227333333299,0,False,3.68465199,3.6846519687320316,22.766088,90.0,90.0,59.999999719285285,267.6775751960501,
4.6441,2dm-3746,mp-23709,mp-23709,top-down,Mg(AlH4)2,Al2 H8 Mg1,AB2C8,Al-H-Mg,3,mp-23709_top-down-relax,164,P-3m1,Al|H|Mg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",4.6441,-1.9506,-6.5947,False,False,-36.21771345,-3.2925194045454544,-35.10247243,-3.1911338572727272,-3.2925194045454544,-3.1911338572727272,-0.0,-0.0,0.05513640090909089,0.053932788181818125,False,5.21844318,5.218442720347687,26.762383,90.0,90.0,119.99999657473346,631.1568620203032,
0.44819999999999993,2dm-3747,mp-1683,mp-1683,top-down,ZrSe3,Se3 Zr1,AB3,Se-Zr,2,mp-1683_top-down-relax,59,Pmmn,Se|Zr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.44819999999999993,-1.7334,-2.1816,False,False,-46.42201635,-5.80275204375,-41.71834058,-5.2147925725,-5.80275204375,-5.2147925725,-0.0,-0.0,0.05439714624999947,0,False,3.78041573,5.48170843,26.26488,90.0,90.0,90.0,544.2907006464247,
0.0,2dm-3748,mp-24051,mp-24051,top-down,ErHCl,Cl1 Er1 H1,ABC,Cl-Er-H,3,mp-24051_top-down-relax,164,P-3m1,Cl|Er|H,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-28.04854387,-4.674757311666666,-24.13938576,-4.02323096,-4.674757311666666,-4.02323096,1.25e-05,1.25e-05,0.03690598833333336,0,False,3.70207208,3.7020728600758814,26.04024867,90.0,90.0,59.99999803487624,309.07621301756285,
1.8023999999999998,2dm-3749,mp-224,mp-224,top-down,WS2,S2 W1,AB2,S-W,2,mp-224_top-down-relax,187,P-6m2,S|W,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.8023999999999998,-1.0658,-2.8682,True,False,-23.67322788,-7.891075959999999,-21.74992474,-7.249974913333333,-7.891075959999999,-7.249974913333333,0.0,0.0,0.05642699999999934,0.0015751608333332001,False,3.19343431,3.19343396416255,23.13104506,90.0,90.0,119.99999312015849,204.28752337506077,
0.0,2dm-3750,mp-23219,mp-23219,top-down,CuBr2,Br2 Cu1,AB2,Br-Cu,2,mp-23219_top-down-relax,12,C2/m,Br|Cu,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-8.24944828,-2.749816093333333,-4.22225307,-1.40741769,-2.749816093333333,-1.40741769,0.7371246,0.7371246,,0,False,3.47520056,3.988321393265756,22.997972,90.0,90.0,115.82806712924106,286.91480475199427,
1.9487000000000005,2dm-3751,mp-25547,mp-25547,top-down,MnO2,Mn1 O2,AB2,Mn-O,2,mp-25547_top-down-relax,164,P-3m1,Mn|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.9487000000000005,-4.5539,-6.5026,False,False,-21.33374244,-7.11124748,-17.70574551,-5.90191517,-7.11124748,-5.90191517,3.0000237,3.0000237,0.05634737666666734,0.014279824166665733,True,2.92040775,2.920408022693614,21.912169,90.0,90.0,59.99999187500341,161.84638000444974,
4.134,2dm-3752,mp-24030,mp-24030,top-down,ZrP2(HO3)2,H2 O6 P2 Zr1,AB2C2D6,H-O-P-Zr,4,mp-24030_top-down-relax,164,P-3m1,H|O|P|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",4.134,-1.0126,-5.1466,True,False,-79.23635699,-7.2033051809090916,-74.39353585,-6.763048713636365,-7.2033051809090916,-6.763048713636365,-0.0,-0.0,0.04816815272727215,0,False,5.50755838,5.507558535966094,26.106037,90.0,90.0,119.99999906322977,685.7878965773169,
3.8689999999999998,2dm-3753,mp-23293,mp-23293,top-down,TbCl3,Cl3 Tb1,AB3,Cl-Tb,2,mp-23293_top-down-relax,59,Pmmn,Cl|Tb,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,3.8689999999999998,-1.6071,-5.4761,True,False,-38.39723534,-4.7996544175,-33.24743866,-4.1559298325,-4.7996544175,-4.1559298325,0.0,0.0,0.08229898749999975,0.008227939999999379,False,3.79546908,8.49442663,23.980684,90.0,90.0,90.0,773.1452527515171,
0.0,2dm-3754,mp-20354,mp-20354,top-down,MgMnGe,Ge1 Mg1 Mn1,ABC,Ge-Mg-Mn,3,mp-20354_top-down-relax,129,P4/nmm,Ge|Mg|Mn,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-30.46666735,-5.077777891666667,-16.60324448,-2.7672074133333333,-5.077777891666667,-2.7672074133333333,4.4326138,4.4326138,0.2896749216666663,0.24404274354166589,False,3.83098697,3.83098697,24.352829,90.0,90.0,90.0,357.413349059577,
1.1115,2dm-3755,mp-24927,mp-24927,top-down,CrHO2,Cr1 H1 O2,ABC2,Cr-H-O,3,mp-24927_top-down-relax,156,P3m1,Cr|H|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.1115,-2.1477,-3.2592,False,False,-26.58831215,-6.6470780375,-23.27976686,-5.819941715,-6.6470780375,-5.819941715,2.9997595,2.9997595,0.25526023749999993,0.20562405812500018,True,3.05881907,3.058819470698237,23.080355,90.0,90.0,60.00000422522267,187.0168637801564,
2.1011,2dm-3756,mp-21405,mp-21405,top-down,InSe,In1 Se1,AB,In-Se,2,mp-21405_top-down-relax,12,C2/m,In|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.1011,-1.7706,-3.8717,False,False,-14.3532952,-3.5883238,-8.93827092,-2.23456773,-3.5883238,-2.23456773,-0.0,-0.0,0.1517932812499998,0.04524361499999996,False,4.10007472,6.007362606741232,23.241441,90.0,90.0,70.04670324992568,538.0878302780736,
0.0,2dm-3757,mp-2285,mp-2285,top-down,Te2Ir,Ir1 Te2,AB2,Ir-Te,2,mp-2285_top-down-relax,164,P-3m1,Ir|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-15.59965316,-5.199884386666667,-12.82287428,-4.274291426666667,-5.199884386666667,-4.274291426666667,5.1e-06,5.1e-06,0.2109543899999995,0.14102740000000047,False,3.8543609,3.8543599853835744,22.733189,90.0,90.0,120.0000000794512,292.4796436875959,
0.0,2dm-3758,mp-2294,mp-2294,top-down,Al3Ir,Al3 Ir1,AB3,Al-Ir,2,mp-2294_top-down-relax,187,P-6m2,Al|Ir,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-18.04717968,-4.51179492,-15.15658719,-3.7891467975,-4.51179492,-3.7891467975,3.8e-06,3.8e-06,1.0573436474999998,1.1228927353571434,False,4.12734834,4.127348017225812,25.130928,90.0,90.0,120.00000258696004,370.75017129523536,
5.4039,2dm-3759,mp-23024,mp-23024,top-down,SrBrF,Br1 F1 Sr1,ABC,Br-F-Sr,3,mp-23024_top-down-relax,129,P4/nmm,Br|F|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,5.4039,0.3694,-5.0345,True,False,-28.75779353,-4.792965588333334,-24.24367014,-4.0406116899999995,-4.792965588333334,-4.0406116899999995,0.0,0.0,0.08122142333333393,0,False,4.07636,4.07636,25.298065,90.0,90.0,90.0,420.37063115938605,
2.0327,2dm-3760,mp-19885,mp-19885,top-down,InGaS3,Ga1 In1 S3,ABC3,Ga-In-S,3,mp-19885_top-down-relax,31,Pmn2_1,Ga|In|S,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.0327,-1.351,-3.3837,False,False,-42.45479509,-4.245479509,-32.85766021,-3.2857660209999997,-4.245479509,-3.2857660209999997,0.0,0.0,0.0475635840000006,0.011040691666666547,False,3.78187403,6.22056311,27.260366,90.0,90.0,90.0,641.3106347689984,
0.0,2dm-3761,mp-22609,mp-22609,top-down,Eu(CdP)2,Cd2 Eu1 P2,AB2C2,Cd-Eu-P,3,mp-22609_top-down-relax,164,P-3m1,Cd|Eu|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-25.04533738,-5.009067476,-17.27178998,-3.454357996,-5.009067476,-3.454357996,7.0024735,7.0024735,,0.08683764016666728,False,4.31202555,4.312025471231251,25.184444,90.0,90.0,120.00000052755993,405.5324764913672,
2.7058,2dm-3762,mp-22858,mp-22858,top-down,TlI,I1 Tl1,AB,I-Tl,2,mp-22858_top-down-relax,129,P4/nmm,I|Tl,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.7058,-0.3713,-3.0771,False,False,-10.31574963,-2.5789374075,-5.37822972,-1.34455743,-2.5789374075,-1.34455743,0.0,0.0,0.1367221299999999,0.0454731125000003,False,4.95210139,4.91642492,23.633843,90.0,90.0,90.0,575.4045416093189,
3.1781999999999995,2dm-3763,mp-632657,mp-632657,top-down,ZrNCl,Cl1 N1 Zr1,ABC,Cl-N-Zr,3,mp-632657_p0_top-down-relax,156,P3m1,Cl|N|Zr,156,P3m1,3m,trigonal,spglib,"P 3 -2""",3.1781999999999995,-1.6382,-4.8164,False,False,-23.33752194,-7.7791739799999995,-21.27373746,-7.09124582,-7.7791739799999995,-7.09124582,-0.0,-0.0,0.06180304333333275,0.23049924000000033,False,3.45488203,3.4548821714910893,22.45038381,90.0,90.0,119.99998897472777,232.07102102322878,
0.0,2dm-3764,mp-23440,mp-23440,top-down,Y6C2I7,C2 I7 Y6,A2B6C7,C-I-Y,3,mp-23440_top-down-relax,12,C2/m,C|I|Y,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-84.33260765,-5.622173843333333,-72.91488105,-4.86099207,-5.622173843333333,-4.86099207,-0.0134254,-0.0134254,0.05523962200000021,0,False,3.92771608,10.917883706848523,29.295088,90.0,90.0,79.63750122097852,1235.752094454103,
0.7879,2dm-3765,mp-29057,mp-29057,top-down,Nb3SBr7,Br7 Nb3 S1,AB3C7,Br-Nb-S,3,mp-29057_top-down-relax,156,P3m1,Br|Nb|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.7879,-2.5156,-3.3035,True,False,-56.79842406,-5.163493096363637,-49.02506112,-4.456823738181818,-5.163493096363637,-4.456823738181818,-0.0,-0.0,0.08754728818181778,0,False,7.15487859,7.154878290596177,23.443364,90.0,90.0,119.99999680711028,1039.3339065714156,
1.7483999999999997,2dm-3766,mp-580941,mp-580941,top-down,AgI,Ag1 I1,AB,Ag-I,2,mp-580941_p0_top-down-relax,156,P3m1,Ag|I,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.7483999999999997,-2.568,-4.3164,True,False,-4.73491767,-2.367458835,-1.88509827,-0.942549135,-2.367458835,-0.942549135,0.0,0.0,0.21645149375000006,0.09163662000000006,False,4.76641918,4.7664190024947635,20.195505,90.0,90.0,120.00000123191562,397.34686832460443,
0.0,2dm-3767,mp-27902,mp-27902,top-down,BiSe,Bi1 Se1,AB,Bi-Se,2,mp-27902_top-down-relax,164,P-3m1,Bi|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-48.07112337,-4.0059269475,-36.39113878,-3.032594898333333,-4.0059269475,-3.032594898333333,1.4e-06,1.4e-06,,0.008247548333333299,False,4.24205149,4.242051471280966,60.986141,90.0,90.0,120.0000002239525,950.4158134167352,
1.4035999999999995,2dm-3768,mp-27734,mp-27734,top-down,CrBr3,Br3 Cr1,AB3,Br-Cr,2,mp-27734_top-down-relax,162,P-31m,Br|Cr,162,P-31m,-3m,trigonal,spglib,-P 3 2,1.4035999999999995,-2.8599,-4.2635,False,False,-35.47247118,-4.4340588975,-28.70946026,-3.5886825325,-4.4340588975,-3.5886825325,6.0039171,6.0039171,0.07915201249999981,0,False,6.3460316,6.346032411618948,22.871559,90.0,90.0,120.00000084329697,797.684058281761,
0.0,2dm-3769,mp-1096799,mp-1096799,top-down,AlO2,Al1 O2,AB2,Al-O,2,mp-1096799_p1_top-down-relax,59,Pmmn,Al|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-39.36166306,-6.560277176666666,-36.9371157,-6.15618595,-6.560277176666666,-6.15618595,2.0002768,2.0002768,0.15776770499999948,0.3796770797916684,False,2.96430223,3.61059383,24.082975,90.0,90.0,90.0,257.7574646145314,
1.995000000000001,2dm-3770,mp-27337,mp-27337,top-down,Xe(OF)2,F2 O2 Xe1,AB2C2,F-O-Xe,3,mp-27337_top-down-relax,38,Amm2,F|O|Xe,38,Amm2,mm2,orthorhombic,spglib,A 2 -2,1.995000000000001,-6.4208,-8.4158,False,False,-11.00267085,-2.20053417,-6.71065882,-1.342131764,-2.20053417,-1.342131764,-0.0,-0.0,,0.5439586295000001,False,4.453305558475165,4.453305587702802,24.086046,90.0,90.0,92.87839731063322,477.07014064231385,
3.9015,2dm-3771,mp-1581,mp-1581,top-down,As2O3,As2 O3,A2B3,As-O,2,mp-1581_top-down-relax,4,P2_1,As|O,4,P2_1,2,monoclinic,spglib,P 2yb,3.9015,-0.8485,-4.75,False,False,-60.33798983,-6.033798983,-55.71362581,-5.571362581000001,-6.033798983,-5.571362581000001,0.0,0.0,0.08065490049999902,0.003876988499999179,False,4.64032768,8.19932977,22.195413,90.0,90.0,90.0,844.4816827045839,
3.5771,2dm-3772,mp-557835,mp-557835,top-down,TlF,F1 Tl1,AB,F-Tl,2,mp-557835_p1_top-down-relax,129,P4/nmm,F|Tl,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.5771,-0.1629,-3.74,False,False,-15.4342432,-3.8585608,-9.60153348,-2.40038337,-3.8585608,-2.40038337,-0.0,-0.0,0.06586953000000006,0.012891910000000006,False,3.73328417,3.73328417,23.116201,90.0,90.0,90.0,322.1799870214199,
3.0509,2dm-3773,mp-632657,mp-632657,top-down,ZrNCl,Cl1 N1 Zr1,ABC,Cl-N-Zr,3,mp-632657_p1_top-down-relax,164,P-3m1,Cl|N|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.0509,-0.4935,-3.5444,False,False,-46.64907906,-7.77484651,-42.73442495,-7.122404158333333,-7.77484651,-7.122404158333333,0.0,0.0,0.030644705000000272,0.2348267100000001,False,3.45203596,3.452036103056603,28.240407,90.0,90.0,119.99998904646279,291.4420891150984,
0.0,2dm-3774,mp-1096799,mp-1096799,top-down,AlO2,Al1 O2,AB2,Al-O,2,mp-1096799_p0_top-down-relax,115,P-4m2,Al|O,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-19.39088496,-6.463628320000001,-18.04045592,-6.0134853066666665,-6.463628320000001,-6.0134853066666665,0.9990346,0.9990346,0.30046834833333325,0.4763259364583341,False,3.14889257,3.16645055,21.564055,90.0,90.0,90.0,215.01115152034367,
2.3390000000000004,2dm-3775,mp-557835,mp-557835,top-down,TlF,F1 Tl1,AB,F-Tl,2,mp-557835_p0_top-down-relax,99,P4mm,F|Tl,99,P4mm,4mm,tetragonal,spglib,P 4 -2,2.3390000000000004,-4.0412,-6.3802,False,False,-6.30976898,-3.15488449,-3.08896386,-1.54448193,-3.15488449,-1.54448193,-0.0,-0.0,0.9217709700000003,0.7165682199999996,False,4.36912526,4.36912526,22.485028,90.0,90.0,90.0,429.22244526141793,
2.134,2dm-3776,mp-27666,mp-27666,top-down,IrCl3,Cl3 Ir1,AB3,Cl-Ir,2,mp-27666_top-down-relax,162,P-31m,Cl|Ir,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.134,-1.935,-4.069,False,False,-32.64252806,-4.0803160075,-27.07597867,-3.38449733375,-4.0803160075,-3.38449733375,-0.0,-0.0,0.07329965749999978,0.0016206393750000103,False,6.084349567050957,6.084349646360392,22.532319742731573,89.97740438814485,89.97740438397453,120.01700894796048,722.2545102087236,
0.0,2dm-3777,mp-25033,mp-25033,top-down,Sr4Mn3(ClO4)2,Cl2 Mn3 O8 Sr4,A2B3C4D8,Cl-Mn-O-Sr,4,mp-25033_top-down-relax,123,P4/mmm,Cl|Mn|O|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-110.1012915,-6.47654655882353,-94.42953187,-5.554678345294118,-6.47654655882353,-5.554678345294118,11.0294124,11.0294124,0.026980164117646588,0,True,3.88138675,3.88138675,34.105416,90.0,90.0,90.0,513.8036547382429,
0.0,2dm-3778,mp-15956,mp-15956,top-down,YBC,B1 C1 Y1,ABC,B-C-Y,3,mp-15956_p1_top-down-relax,51,Pmma,B|C|Y,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-45.01410346,-7.502350576666667,-42.09001602,-7.01500267,-7.502350576666667,-7.01500267,7.8e-06,7.8e-06,0.013904316666666361,0.4158818424999966,False,3.39940914,3.53388652,23.999297,90.0,90.0,90.0,288.3065820317855,
4.322,2dm-3779,mp-1582,mp-1582,top-down,As2O3,As2 O3,A2B3,As-O,2,mp-1582_top-down-relax,7,Pc,As|O,7,Pc,m,monoclinic,spglib,P -2yc,4.322,0.2031,-4.1189,True,False,-60.30459608,-6.030459608,-56.04994905,-5.604994905,-6.030459608,-5.604994905,0.0,0.0,0.053632962000000006,0.013755430999999874,False,4.5425978851519595,5.409347951535248,23.91260614,90.0,90.0,93.94961111995325,586.1968117923394,
2.9850999999999996,2dm-3780,mp-27975,mp-27975,top-down,NdBr3,Br3 Nd1,AB3,Br-Nd,2,mp-27975_top-down-relax,59,Pmmn,Br|Nd,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.9850999999999996,-1.8942,-4.8793,True,False,-34.59855083,-4.32481885375,-30.09248474,-3.7615605925,-4.32481885375,-3.7615605925,0.0,0.0,0.09013178500000008,0,False,4.09757383,9.19675426,24.388943,90.0,90.0,90.0,919.0821854869156,
0.7553000000000001,2dm-3781,mp-568128,mp-568128,top-down,GaSe,Ga1 Se1,AB,Ga-Se,2,mp-568128_p1_top-down-relax,187,P-6m2,Ga|Se,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.7553000000000001,-2.278,-3.0333,False,False,-13.64713318,-3.411783295,-8.29208009,-2.0730200225,-3.411783295,-2.0730200225,-0.0,-0.0,0.07943176874999969,0.4401805099999998,False,3.92116562,3.921165637869431,25.282452,90.0,90.0,119.99999984924992,336.65122419314616,
0.1025999999999998,2dm-3782,mp-568128,mp-568128,top-down,GaSe,Ga1 Se1,AB,Ga-Se,2,mp-568128_p0_top-down-relax,156,P3m1,Ga|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.1025999999999998,-3.3628,-3.4654,False,False,-6.60700773,-3.303503865,-3.76942572,-1.88471286,-3.303503865,-1.88471286,1.0014076,1.0014076,0.2677389312499998,0.5484599399999999,False,3.90710354,3.907103556579095,21.250951,90.0,90.0,119.99999985963207,280.94340700432656,
0.6627000000000001,2dm-3783,mp-684956,mp-684956,top-down,Tl2O3,O3 Tl2,A2B3,O-Tl,2,mp-684956_p0_top-down-relax,164,P-3m1,O|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6627000000000001,-3.6535,-4.3162,True,False,-22.30313172,-4.460626344,-16.67880554,-3.335761108,-4.460626344,-3.335761108,-0.0,-0.0,0.04718930000000032,0.14427158750000046,False,3.51322791,3.5132275468241323,24.629216,90.0,90.0,60.00000555062892,263.2654375775737,
1.0951999999999993,2dm-3784,mp-510584,mp-510584,top-down,MoO3,Mo1 O3,AB3,Mo-O,2,mp-510584_p0_top-down-relax,6,Pm,Mo|O,6,Pm,m,monoclinic,spglib,P -2y,1.0951999999999993,-4.6576,-5.7528,False,False,-27.85535935,-6.9638398375,-24.15909118,-6.039772795,-6.9638398375,-6.039772795,0.0,0.0,0.13312459937499987,0.06738834406249872,True,3.6330823,3.8411181230391302,22.566862003811053,90.40686389966655,90.0,90.0,314.9148367086523,
0.7475999999999998,2dm-3785,mp-28938,mp-28938,top-down,Nb3TeCl7,Cl7 Nb3 Te1,AB3C7,Cl-Nb-Te,3,mp-28938_top-down-relax,156,P3m1,Cl|Nb|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.7475999999999998,-2.3456,-3.0932,True,False,-59.53216581,-5.412015073636364,-51.41139162,-4.673762874545455,-5.412015073636364,-4.673762874545455,0.0,0.0,0.07284921499999975,0,False,6.93560335,6.9356039944233,23.727367,90.0,90.0,120.00000164824655,988.4363491470042,
0.7872,2dm-3786,mp-27678,mp-27678,top-down,Y2Cl3,Cl3 Y2,A2B3,Cl-Y,2,mp-27678_top-down-relax,12,C2/m,Cl|Y,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.7872,-0.7368,-1.524,False,False,-55.37105817,-5.537105817,-47.157293,-4.7157293000000005,-5.537105817,-4.7157293000000005,0.0,0.0,0.08722683799999942,0,False,3.79373309,9.517035332729941,25.256741,90.0,90.0,78.50322618545886,893.6005886634937,
0.0,2dm-3787,mp-15956,mp-15956,top-down,YBC,B1 C1 Y1,ABC,B-C-Y,3,mp-15956_p0_top-down-relax,99,P4mm,B|C|Y,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-20.41502997,-6.805009989999999,-18.9608773,-6.320292433333333,-6.805009989999999,-6.320292433333333,-0.0103128,-0.0103128,0.7086145533333337,1.1132224291666644,False,3.55135747,3.5565421,21.490856,90.0,90.0,90.0,271.44138184466965,
0.4991000000000003,2dm-3788,mp-1077369,mp-1077369,top-down,RbC2,C2 Rb1,AB2,C-Rb,2,mp-1077369_p1_top-down-relax,129,P4/nmm,C|Rb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.4991000000000003,-4.2963,-4.7954,True,False,-30.90885145,-5.151475241666667,-29.09495496,-4.84915916,-5.151475241666667,-4.84915916,2.0006714,2.0006714,0.0784054799999998,1.3479332204166665,False,4.50676669,4.50676669,25.1287152,90.0,90.0,90.0,510.38797742867274,
4.4671,2dm-3789,mp-24591,mp-24591,top-down,ZnH2SeO4,H2 O4 Se1 Zn1,ABC2D4,H-O-Se-Zn,4,mp-24591_top-down-relax,7,Pc,H|O|Se|Zn,7,Pc,m,monoclinic,spglib,P -2yc,4.4671,0.1002,-4.3669,False,False,-79.44229543,-4.965143464375,-70.04283813,-4.377677383125,-4.965143464375,-4.377677383125,0.0,0.0,0.032222740312499276,0.02384779515624924,False,4.810047465580104,5.728849702311055,23.945279,90.0,90.0,92.91713126588145,658.9820153122841,
3.9209,2dm-3790,mp-28109,mp-28109,top-down,SbAsO3,As1 O3 Sb1,ABC3,As-O-Sb,3,mp-28109_top-down-relax,7,Pc,As|O|Sb,7,Pc,m,monoclinic,spglib,P -2yc,3.9209,0.3717,-3.5492,False,False,-59.99395579,-5.999395579,-55.29776088,-5.529776088,-5.999395579,-5.529776088,0.0,0.0,0.064189571,0.0015188602500000314,False,4.507020847855621,5.420530164044665,24.13159,90.0,90.0,94.25832414496072,587.9179263807962,
1.5067999999999993,2dm-3791,mp-510584,mp-510584,top-down,MoO3,Mo1 O3,AB3,Mo-O,2,mp-510584_p1_top-down-relax,11,P2_1/m,Mo|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.5067999999999993,-4.0631,-5.5699,False,False,-55.98670253,-6.99833781625,-49.07228656,-6.13403582,-6.99833781625,-6.13403582,0.0,0.0,0.03886157437499982,0.03289036531249856,True,3.75165577,3.8881384946367454,26.303697935056668,89.8104038791495,90.0,90.0,383.6888157494105,
1.1236999999999997,2dm-3792,mp-7280,mp-7280,top-down,PPdS,P1 Pd1 S1,ABC,P-Pd-S,3,mp-7280_p1_top-down-relax,13,P2/c,P|Pd|S,13,P2/c,2/m,monoclinic,spglib,-P 2yc,1.1236999999999997,-1.7392,-2.8629,False,False,-63.98840751,-5.3323672925,-55.25454011,-4.604545009166666,-5.3323672925,-4.604545009166666,-0.0,-0.0,0.08053065500000045,0,False,5.71390584,5.75083463,24.180308,90.0,90.0,90.0,794.5583336135452,
1.0822000000000003,2dm-3793,mp-1094079,mp-1094079,top-down,PAuS,Au1 P1 S1,ABC,Au-P-S,3,mp-1094079_p0_top-down-relax,7,Pc,Au|P|S,7,Pc,m,monoclinic,spglib,P -2yc,1.0822000000000003,-2.5027,-3.5849,False,False,-25.80600149,-4.301000248333334,-21.68706425,-3.614510708333333,-4.301000248333334,-3.614510708333333,0.0,0.0,0.1584568591666673,0.10142833978260768,False,5.58049176,5.65971147,21.377149,90.0,90.0,90.0,675.1753015853842,
2.0285,2dm-3794,mp-580941,mp-580941,top-down,AgI,Ag1 I1,AB,Ag-I,2,mp-580941_p1_top-down-relax,164,P-3m1,Ag|I,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.0285,-1.3389,-3.3674,True,False,-9.74245399,-2.4356134975,-4.50306539,-1.1257663475,-2.4356134975,-1.1257663475,0.0,0.0,0.033234281250000164,0.02348195750000004,False,4.48688852,4.486888370810877,23.640584,90.0,90.0,120.00000109990178,412.1728411451986,
2.6793,2dm-3795,mp-29048,mp-29048,top-down,Sr(BiO2)2,Bi2 O4 Sr1,AB2C4,Bi-O-Sr,3,mp-29048_top-down-relax,11,P2_1/m,Bi|O|Sr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.6793,0.681,-1.9983,False,False,-82.52566328,-5.894690234285714,-69.23112778,-4.945080555714285,-5.894690234285714,-4.945080555714285,-0.0,-0.0,0.04785291714285833,0,False,4.36811008,6.27759714,26.593122,90.0,90.0,90.0,729.2162569312846,
1.8595000000000002,2dm-3796,mp-866066,mp-866066,top-down,B2S3,B2 S3,A2B3,B-S,2,mp-866066_top-down-relax,189,P-62m,B|S,189,P-62m,-6m2,hexagonal,spglib,P -6 -2,1.8595000000000002,-3.0608,-4.9203,True,False,-27.39841972,-5.479683944,-27.01938841,-5.403877682,-5.479683944,-5.403877682,0.0,0.0,0.11367464499999969,0.09746680525000073,False,5.45006973,5.450069897130184,20.011837,90.0,90.0,59.99999488411888,514.7800373821093,
1.9392999999999998,2dm-3797,mp-29016,mp-29016,top-down,SrThBr6,Br6 Sr1 Th1,ABC6,Br-Sr-Th,3,mp-29016_p0_top-down-relax,25,Pmm2,Br|Sr|Th,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,1.9392999999999998,-2.5249,-4.4642,False,False,-33.58831574,-4.1985394675,-28.97797487,-3.62224685875,-4.1985394675,-3.62224685875,-0.0,-0.0,0.11533781375000007,0.06258015343750056,False,4.2211686,9.28863199,24.54291918,90.0,90.0,90.0,962.3004145330028,
0.0,2dm-3798,mp-25201,mp-25201,top-down,Bi(PdO2)2,Bi1 O4 Pd2,AB2C4,Bi-O-Pd,3,mp-25201_top-down-relax,129,P4/nmm,Bi|O|Pd,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-75.85427813,-5.418162723571428,-59.46975501,-4.247839643571429,-5.418162723571428,-4.247839643571429,1.9964113,1.9964113,0.14012967357142792,0.1975348850000005,False,6.83740557,6.83740557,24.47578556,90.0,90.0,90.0,1144.2457878994085,
0.7426000000000001,2dm-3799,mp-1094079,mp-1094079,top-down,PAuS,Au1 P1 S1,ABC,Au-P-S,3,mp-1094079_p1_top-down-relax,29,Pca2_1,Au|P|S,29,Pca2_1,mm2,orthorhombic,spglib,P 2c -2ac,0.7426000000000001,-1.5209,-2.2635,False,False,-51.78408737,-4.315340614166667,-44.37185218,-3.6976543483333333,-4.315340614166667,-3.6976543483333333,-0.0,-0.0,0.075313219166667,0.08708797394927448,False,5.62842481,5.69350094,25.397318,90.0,90.0,90.0,813.8682795646395,
4.554,2dm-3800,mp-24316,mp-24316,top-down,CdP2(HO)4,Cd1 H4 O4 P2,AB2C4D4,Cd-H-O-P,4,mp-24316_top-down-relax,13,P2/c,Cd|H|O|P,13,P2/c,2/m,monoclinic,spglib,-P 2yc,4.554,0.0856,-4.4684,False,False,-113.55804446,-5.1617292936363635,-105.62127119,-4.800966872272728,-5.1617292936363635,-4.800966872272728,-0.0,-0.0,0.02749397545454446,0.08125760412878424,False,5.48541519,6.51909381,26.444816,90.0,90.0,90.0,945.6649332560028,
0.0,2dm-3801,mp-8732,mp-8732,top-down,Ta2Se,Se1 Ta2,AB2,Se-Ta,2,mp-8732_top-down-relax,129,P4/nmm,Se|Ta,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-57.06905452,-9.511509086666667,-49.67305528,-8.278842546666667,-9.511509086666667,-8.278842546666667,0.0007948,0.0007948,0.05909367333333293,0,False,3.39573701,3.39573701,27.221538,90.0,90.0,90.0,313.892366998195,
2.9524,2dm-3802,mp-27167,mp-27167,top-down,Sn2IF3,F3 I1 Sn2,AB2C3,F-I-Sn,3,mp-27167_top-down-relax,18,P2_12_12,F|I|Sn,18,P2_12_12,222,orthorhombic,spglib,P 2 2ab,2.9524,-0.7296,-3.682,True,False,-51.94804463,-4.329003719166667,-37.12505685,-3.0937547375,-4.329003719166667,-3.0937547375,0.0,0.0,0.10410754666666655,0.036827974166666166,False,4.29673771,8.87739391,27.253159,90.0,90.0,90.0,1039.5399505136963,
1.9956999999999998,2dm-3803,mp-570615,mp-570615,top-down,BaThBr6,Ba1 Br6 Th1,ABC6,Ba-Br-Th,3,mp-570615_p0_top-down-relax,25,Pmm2,Ba|Br|Th,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,1.9956999999999998,-2.5966,-4.5923,False,False,-33.92813438,-4.2410167975,-29.40052988,-3.675066235,-4.2410167975,-3.675066235,-0.0,-0.0,0.13337622687499984,0.07704765234375088,False,4.30544801,9.57987668,24.70629998,90.0,90.0,90.0,1019.0276732417108,
0.0,2dm-3804,mp-990084,mp-990084,top-down,Na2Cl,Cl1 Na2,AB2,Cl-Na,2,mp-990084_top-down-relax,164,P-3m1,Cl|Na,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-7.23254053,-2.410846843333333,-3.35740999,-1.1191366633333333,-2.410846843333333,-1.1191366633333333,1.5e-06,1.5e-06,0.19995265333333334,0.2854487250000002,False,3.87145798,3.871457653082255,23.72943249,90.0,90.0,60.000005261386264,308.0115977927098,
0.0,2dm-3805,mp-28214,mp-28214,top-down,TiBr3,Br3 Ti1,AB3,Br-Ti,2,mp-28214_top-down-relax,12,C2/m,Br|Ti,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,False,-35.35838105,-4.41979763125,-29.69241772,-3.711552215,-4.41979763125,-3.711552215,2.0024255,2.0024255,0.07947428749999963,0.0026513724999999155,False,6.3281143173749435,6.367019665975663,23.094512,90.0,90.0,60.198166952099356,807.4463877420276,
2.202,2dm-3806,mp-24968,mp-24968,top-down,FeMoClO4,Cl1 Fe1 Mo1 O4,ABCD4,Cl-Fe-Mo-O,4,mp-24968_top-down-relax,129,P4/nmm,Cl|Fe|Mo|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.202,-4.4273,-6.6293,True,False,-88.37653055,-6.3126093249999995,-72.80130943,-5.200093530714286,-6.3126093249999995,-5.200093530714286,10.0076689,10.0076689,0.10662431928571436,0.022899511428571273,True,6.76336838,6.76336838,27.476897,90.0,90.0,90.0,1256.8798716615129,
3.4169,2dm-3807,mp-27404,mp-27404,top-down,As3(HO2)5,As3 H5 O10,A3B5C10,As-H-O,3,mp-27404_top-down-relax,2,P-1,As|H|O,2,P-1,-1,triclinic,spglib,-P 1,3.4169,-2.1051,-5.522,False,False,-98.7121273,-5.484007072222223,-91.99544448,-5.1108580266666666,-5.484007072222223,-5.1108580266666666,0.0,0.0,0.1012470105555554,0.04300124583333176,False,4.752073387640347,7.496624196433135,26.99025869809425,90.24131616666219,90.00970691903579,84.55502389414994,957.1676194957724,
5.5087,2dm-3808,mp-24130,mp-24130,top-down,CaP2(HO)4,Ca1 H4 O4 P2,AB2C4D4,Ca-H-O-P,4,mp-24130_top-down-relax,13,P2/c,Ca|H|O|P,13,P2/c,2/m,monoclinic,spglib,-P 2yc,5.5087,0.7646,-4.7441,False,False,-125.35311132,-5.697868696363636,-119.15287255,-5.416039661363636,-5.697868696363636,-5.416039661363636,0.0,0.0,0.028741986818181964,0.014309329844066632,False,5.67249426,6.62607839,26.56556,90.0,90.0,90.0,998.5035421255014,
1.1468,2dm-3809,mp-9922,mp-9922,top-down,HfS3,Hf1 S3,AB3,Hf-S,2,mp-9922_top-down-relax,59,Pmmn,Hf|S,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.1468,-1.4486,-2.5954,False,False,-54.25469705,-6.78183713125,-51.21087554,-6.4013594425,-6.78183713125,-6.4013594425,0.0,0.0,0.05091079624999928,0,False,3.60243733,5.13713448,25.891587,90.0,90.0,90.0,479.15501731470437,
3.4159,2dm-3810,mp-759883,mp-759883,top-down,BiOF,Bi1 F1 O1,ABC,Bi-F-O,3,mp-759883_top-down-relax,164,P-3m1,Bi|F|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.4159,-0.4089,-3.8248,False,False,-32.28055929,-5.380093215,-26.04164226,-4.34027371,-5.380093215,-4.34027371,0.0,0.0,0.0866944700000003,0.046490851666666444,False,3.96517487,3.965174736929995,24.77518996,90.0,90.0,60.00000700449768,337.3434879780158,
1.9052999999999998,2dm-3811,mp-27178,mp-27178,top-down,HgPS3,Hg1 P1 S3,ABC3,Hg-P-S,3,mp-27178_top-down-relax,2,P-1,Hg|P|S,2,P-1,-1,triclinic,spglib,-P 1,1.9052999999999998,-1.9452,-3.8505,True,False,-38.02082704,-3.802082704,-33.96203313,-3.396203313,-3.802082704,-3.396203313,-0.0,-0.0,0.07562487900000026,0,False,6.325671423851549,6.310144337027371,23.941242055839865,89.58948691510635,88.81062183587125,60.825174258783235,834.2161657486145,
0.0,2dm-3812,mp-18279,mp-18279,top-down,Zr2CuGe4,Cu1 Ge4 Zr2,AB2C4,Cu-Ge-Zr,3,mp-18279_top-down-relax,129,P4/nmm,Cu|Ge|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-84.67562587,-6.048258990714286,-51.64079389,-3.6886281349999996,-6.048258990714286,-3.6886281349999996,-0.0,-0.0,0.17731540785714328,0.1548408671428554,False,3.80590115,3.80224601,34.955403,90.0,90.0,90.0,505.8386742125772,
3.6406000000000005,2dm-3813,mp-21231,mp-21231,top-down,FeSn2(CN)6,C6 Fe1 N6 Sn2,AB2C6D6,C-Fe-N-Sn,4,mp-21231_top-down-relax,147,P-3,C|Fe|N|Sn,147,P-3,-3,trigonal,spglib,-P 3,3.6406000000000005,-0.4484,-4.089,False,False,-118.22353947,-7.8815692980000005,-109.98179117,-7.332119411333333,-7.8815692980000005,-7.332119411333333,0.0,0.0,0.09267497600000052,0.1294136882066681,False,7.19580177,7.195801225284517,25.97717076,90.0,90.0,120.00000257471183,1164.879006670149,
3.3033,2dm-3814,mp-766149,mp-766149,top-down,LiV(OF)2,F2 Li1 O2 V1,ABC2D2,F-Li-O-V,4,mp-766149_p0_top-down-relax,1,P1,F|Li|O|V,1,P1,1,triclinic,spglib,P 1,3.3033,-3.4618,-6.7651,False,False,-35.83027916,-5.971713193333334,-29.87033688,-4.97838948,-5.971713193333334,-4.97838948,-0.0,-0.0,0.20896695333333337,0.19510668330729164,True,3.8717488958266943,6.777514915837721,22.025043877153276,90.57403857710855,89.93188540438014,89.87900760819689,577.9248435450547,
0.0,2dm-3815,mvc-10741,mvc-10741,top-down,BaTl(SnO3)2,Ba1 O6 Sn2 Tl1,ABC2D6,Ba-O-Sn-Tl,4,mvc-10741_p0_top-down-relax,99,P4mm,Ba|O|Sn|Tl,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-52.06076278,-5.206076277999999,-41.42394729,-4.142394729,-5.206076277999999,-4.142394729,0.8574564,0.8574564,0.2854798660000002,0.7105917051250028,False,3.9189718352913334,3.933140868507771,30.575280455854557,90.0721241076268,90.00389781948094,89.99665184869164,471.28297052544093,
2.6534999999999997,2dm-3816,mvc-11600,mvc-11600,top-down,TiO2,O2 Ti1,AB2,O-Ti,2,mvc-11600_top-down-relax,164,P-3m1,O|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.6534999999999997,-3.7864,-6.4399,False,False,-26.46430719,-8.82143573,-23.64051185,-7.880170616666667,-8.82143573,-7.880170616666667,-0.0,-0.0,0.00892930000000014,0.15192964749999938,False,2.99222746,2.992227007123706,21.93527,90.0,90.0,60.00000604857384,170.08373539177876,
0.15589999999999993,2dm-3817,mp-22854,mp-22854,top-down,Pr2I5,I5 Pr2,A2B5,I-Pr,2,mp-22854_top-down-relax,11,P2_1/m,I|Pr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.15589999999999993,-1.5194,-1.6753,False,False,-54.04908444,-3.8606488885714287,-45.19420496,-3.228157497142857,-3.8606488885714287,-3.228157497142857,2.0015229,2.0015229,0.08806649571428604,0,False,4.31905354,16.91773532,25.770652,90.0,90.0,90.0,1883.0255818553637,
2.1064999999999996,2dm-3818,mp-764312,mp-764312,top-down,VOF2,F2 O1 V1,ABC2,F-O-V,3,mp-764312_top-down-relax,25,Pmm2,F|O|V,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,2.1064999999999996,-4.8155,-6.922,False,False,-25.69043471,-6.4226086775,-21.0567584,-5.2641896,-6.4226086775,-5.2641896,0.9998021,0.9998021,0.05459875000000025,0.06723342171874958,True,3.064561903527527,3.7099553928261284,22.458650829403215,90.00426436169488,90.00215965011562,90.0069013135357,255.3411116110827,
0.9335,2dm-3819,mp-1077369,mp-1077369,top-down,RbC2,C2 Rb1,AB2,C-Rb,2,mp-1077369_p0_top-down-relax,99,P4mm,C|Rb,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.9335,-2.9396,-3.8731,False,False,-13.09745448,-4.36581816,-11.83543093,-3.945143643333333,-4.36581816,-3.945143643333333,1.0002934,1.0002934,0.9824209966666668,2.1335903020833333,False,7.14976946,7.14976946,24.320905,90.0,90.0,90.0,1243.2652878925508,
4.851,2dm-3820,mp-30034,mp-30034,top-down,MgBr2,Br2 Mg1,AB2,Br-Mg,2,mp-30034_top-down-relax,164,P-3m1,Br|Mg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",4.851,-0.4863,-5.3373,True,False,-9.38540127,-3.1284670899999996,-7.05038307,-2.35012769,-3.1284670899999996,-2.35012769,-0.0,-0.0,0.07045940333333345,0,False,3.85105869,3.851058750715679,23.016286,90.0,90.0,119.99999939256814,295.61479181727344,
2.1485,2dm-3821,mp-3342,mp-3342,top-down,ZnPS3,P1 S3 Zn1,ABC3,P-S-Zn,3,mp-3342_top-down-relax,162,P-31m,P|S|Zn,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.1485,-1.3247,-3.4732,False,False,-42.17137591,-4.217137591,-36.92013825,-3.692013825,-4.217137591,-3.692013825,0.0,0.0,0.06602379999999997,0.01378656229310593,False,5.998588409888308,5.998587836971592,23.233791,90.0,90.0,119.98166349595877,724.1507952580142,
3.1117,2dm-3822,mp-567019,mp-567019,top-down,ZnTeMoO6,Mo1 O6 Te1 Zn1,ABCD6,Mo-O-Te-Zn,4,mp-567019_p1_top-down-relax,18,P2_12_12,Mo|O|Te|Zn,18,P2_12_12,222,orthorhombic,spglib,P 2 2ab,3.1117,-1.3627,-4.4744,False,False,-106.85412519,-5.936340288333334,-91.44870978,-5.0804838766666665,-5.936340288333334,-5.0804838766666665,-0.0,-0.0,0.047870312222221933,0.019569016805554895,True,5.0472637,5.33714293,27.736057,90.0,90.0,90.0,747.1530095966936,
0.009600000000000053,2dm-3823,mp-28846,mp-28846,top-down,TaCoTe2,Co1 Ta1 Te2,ABC2,Co-Ta-Te,3,mp-28846_top-down-relax,14,P2_1/c,Co|Ta|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.009600000000000053,-1.0892,-1.0988,True,False,-106.16720611,-6.635450381875,-87.43009672,-5.464381045,-6.635450381875,-5.464381045,-0.0,-0.0,0.07521940062500043,0.012582734947917729,False,6.354371,7.76752371,24.659793,90.0,90.0,90.0,1217.1513407487612,
0.0,2dm-3824,mp-28308,mp-28308,top-down,Ta2NiS5,Ni1 S5 Ta2,AB2C5,Ni-S-Ta,3,mp-28308_top-down-relax,59,Pmmn,Ni|S|Ta,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,False,-115.1501901,-7.19688688125,-101.46683539,-6.341677211875,-7.19688688125,-6.341677211875,0.0,0.0,0.07209174374999971,0,False,3.43268489,15.20736397,24.13582495,90.0,90.0,90.0,1259.9404704598417,
2.0866999999999996,2dm-3825,mp-760512,mp-760512,top-down,LiCuCO3,C1 Cu1 Li1 O3,ABCD3,C-Cu-Li-O,4,mp-760512_p0_top-down-relax,1,P1,C|Cu|Li|O,1,P1,1,triclinic,spglib,P 1,2.0866999999999996,-0.8183,-2.905,False,False,-37.79013375,-6.298355625,-32.01294115,-5.3354901916666675,-6.298355625,-5.3354901916666675,0.0,0.0,0.11318736583333333,0.09533459312500003,False,5.057835036979984,5.0732826769242605,19.28973801589738,89.87902966516111,89.9984000823268,60.54164113436558,430.9768996451906,
0.0,2dm-3826,mvc-11038,mvc-11038,top-down,SbO2,O2 Sb1,AB2,O-Sb,2,mvc-11038_top-down-relax,191,P6/mmm,O|Sb,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-13.0019247,-4.3339749,-11.14517991,-3.71505997,-4.3339749,-3.71505997,0.7848128,0.7848128,0.08937617166666678,1.7185591100000002,False,3.64160351,3.6416039788586385,23.731552,90.0,90.0,120.00000491563956,272.5474513906357,
3.6449999999999996,2dm-3827,mp-770718,mp-770718,top-down,Mg(IO3)2,I2 Mg1 O6,AB2C6,I-Mg-O,3,mp-770718_p0_top-down-relax,1,P1,I|Mg|O,1,P1,1,triclinic,spglib,P 1,3.6449999999999996,-1.6119,-5.2569,False,False,-41.75945449,-4.639939387777778,-35.70895379,-3.9676615322222224,-4.639939387777778,-3.9676615322222224,0.0,0.0,0.17096906888888874,0.1124676894444443,False,5.478572420053666,5.499501634479478,23.28157,90.0,90.0,88.94442912408164,701.3411144589313,
2.7277,2dm-3828,mp-23261,mp-23261,top-down,I2O5,I2 O5,A2B5,I-O,2,mp-23261_top-down-relax,4,P2_1,I|O,4,P2_1,2,monoclinic,spglib,P 2yb,2.7277,-2.8504,-5.5781,True,False,-58.35367669,-4.168119763571428,-50.48188917,-3.6058492264285715,-4.168119763571428,-3.6058492264285715,0.0,0.0,0.16648571535714307,0,False,5.0497113,11.03320623,22.994073,90.0,90.0,90.0,1281.1034221437137,
0.0,2dm-3829,mp-27974,mp-27974,top-down,PuBr3,Br3 Pu1,AB3,Br-Pu,2,mp-27974_top-down-relax,59,Pmmn,Br|Pu,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-50.69027127,-6.33628390875,-39.76922219,-4.97115277375,-6.33628390875,-4.97115277375,-10.0147158,-10.0147158,0.6491421275000002,0,False,3.99372237,9.05191436,24.421902,90.0,90.0,90.0,882.8720975904296,
0.0,2dm-3830,mp-545706,mp-545706,top-down,Ca3Cu2(BrO2)2,Br2 Ca3 Cu2 O4,A2B2C3D4,Br-Ca-Cu-O,4,mp-545706_top-down-relax,123,P4/mmm,Br|Ca|Cu|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-57.84341058,-5.258491870909091,-45.03091674,-4.0937197036363635,-5.258491870909091,-4.0937197036363635,1.17e-05,1.17e-05,0.026609719090909145,0,False,3.85830896,3.85830896,29.19021,90.0,90.0,90.0,434.54146319461375,
2.8648000000000007,2dm-3831,mp-27700,mp-27700,top-down,Sb4Br2O5,Br2 O5 Sb4,A2B4C5,Br-O-Sb,3,mp-27700_top-down-relax,14,P2_1/c,Br|O|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.8648000000000007,-1.1556,-4.0204,False,False,-114.48715204,-5.203961456363636,-103.56120079,-4.707327308636364,-5.203961456363636,-4.707327308636364,-0.0,-0.0,,0.03458874962121339,False,5.16619681,13.4476380062023,25.552326311352513,90.65710497755097,90.0,90.0,1775.0837152950276,
1.5089000000000001,2dm-3832,mp-549728,mp-549728,top-down,DyZnPO,Dy1 O1 P1 Zn1,ABCD,Dy-O-P-Zn,4,mp-549728_top-down-relax,164,P-3m1,Dy|O|P|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.5089000000000001,0.4548,-1.0541,True,False,-46.82665743,-5.85333217875,-37.78067587,-4.72258448375,-5.85333217875,-4.72258448375,-0.0,-0.0,0.1217703099999996,0.05038654999999892,False,3.8905716,3.8905716277642615,28.327256,90.0,90.0,59.999991903578966,371.33161912264757,
1.6514,2dm-3833,mp-6023,mp-6023,top-down,Tl2Sn(AsS3)2,As2 S6 Sn1 Tl2,AB2C2D6,As-S-Sn-Tl,4,mp-6023_top-down-relax,147,P-3,As|S|Sn|Tl,147,P-3,-3,trigonal,spglib,-P 3,1.6514,-0.9658,-2.6172,False,False,-45.98618526,-4.180562296363636,-38.8274822,-3.529771109090909,-4.180562296363636,-3.529771109090909,-0.0,-0.0,0.09327864909090922,0.00968294931818292,False,6.70838275,6.708382662402346,25.33825066,90.0,90.0,120.00000040906784,987.5132224559455,
1.3020999999999998,2dm-3834,mp-985829,mp-985829,top-down,HfS2,Hf1 S2,AB2,Hf-S,2,mp-985829_top-down-relax,164,P-3m1,Hf|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.3020999999999998,-2.7121,-4.0142,False,False,-22.94967973,-7.6498932433333335,-21.31570169,-7.105233896666667,-7.6498932433333335,-7.105233896666667,-0.0,-0.0,0.08643841999999857,0,False,3.63960199,3.639601556885424,22.8769613,90.0,90.0,120.00000402739484,262.4440236607483,
2.3383000000000003,2dm-3835,mp-625487,mp-625487,top-down,Zn(HO)2,H2 O2 Zn1,AB2C2,H-O-Zn,3,mp-625487_top-down-relax,164,P-3m1,H|O|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.3383000000000003,-1.0315,-3.3698,True,False,-23.49496915,-4.69899383,-20.19469338,-4.038938676,-4.69899383,-4.038938676,-0.0,-0.0,0.06506579800000001,0.10014200749999969,False,3.2067226,3.206722474868263,24.04927,90.0,90.0,120.0000012908272,214.16835081020355,
1.6135000000000006,2dm-3836,mp-569890,mp-569890,top-down,CrCl3,Cl3 Cr1,AB3,Cl-Cr,2,mp-569890_top-down-relax,162,P-31m,Cl|Cr,162,P-31m,-3m,trigonal,spglib,-P 3 2,1.6135000000000006,-2.9374,-4.5509,False,False,-39.26094161,-4.90761770125,-32.57095443,-4.07136930375,-4.90761770125,-4.07136930375,6.0032201,6.0032201,0.05080426208333311,0.0028589024999998713,False,5.97639833,5.976206104543513,22.676999,90.0,90.0,120.00106407504941,701.4175989802134,
3.1802000000000006,2dm-3837,mp-28569,mp-28569,top-down,NaInBr4,Br4 In1 Na1,ABC4,Br-In-Na,3,mp-28569_top-down-relax,4,P2_1,Br|In|Na,4,P2_1,2,monoclinic,spglib,P 2yb,3.1802000000000006,-2.4027,-5.5829,True,False,-33.97683144,-2.83140262,-22.7720633,-1.8976719416666665,-2.83140262,-1.8976719416666665,-0.0,-0.0,0.10301344750000019,0.02452476250000002,False,6.58197145,10.3961757,23.752616,90.0,90.0,90.0,1625.328132505952,
1.0144999999999997,2dm-3838,mp-29190,mp-29190,top-down,Te4MoBr,Br1 Mo1 Te4,ABC4,Br-Mo-Te,3,mp-29190_top-down-relax,12,C2/m,Br|Mo|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.0144999999999997,-1.3945,-2.409,False,False,-53.07402292,-4.422835243333333,-44.55321282,-3.712767735,-4.422835243333333,-3.712767735,0.0,0.0,0.10007460916666666,0,False,6.870222415742351,8.795942425111619,24.566091,90.0,90.0,67.14430840254043,1367.9744829161768,
3.2285000000000004,2dm-3839,mp-627151,mp-627151,top-down,Zr(MoO4)2,Mo2 O8 Zr1,AB2C8,Mo-O-Zr,3,mp-627151_top-down-relax,164,P-3m1,Mo|O|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.2285000000000004,-3.263,-6.4915,False,False,-83.79508853,-7.617735320909091,-73.91198836,-6.719271669090909,-7.617735320909091,-6.719271669090909,0.0,0.0,0.0844185781818183,0.11389937636364067,True,6.17194325384809,6.171943723578703,22.314724,90.0,90.0,119.99476252413879,736.1883680965404,
0.0,2dm-3840,mp-753517,mp-753517,top-down,SrBi5O9,Bi5 O9 Sr1,AB5C9,Bi-O-Sr,3,mp-753517_top-down-relax,6,Pm,Bi|O|Sr,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-85.85938329,-5.723958886,-71.45005171,-4.763336780666666,-5.723958886,-4.763336780666666,5e-07,5e-07,0.040159897333333916,0.08883312749999384,False,3.9004760953640782,7.012153983629231,27.444308,90.0,90.0,89.87765245781765,750.6203935330216,
0.6069,2dm-3841,mp-29689,mp-29689,top-down,Nb3TeI7,I7 Nb3 Te1,AB3C7,I-Nb-Te,3,mp-29689_top-down-relax,156,P3m1,I|Nb|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.6069,-1.7163,-2.3232,False,False,-49.99898415,-4.545362195454545,-41.44962684,-3.7681478945454545,-4.545362195454545,-3.7681478945454545,0.0,0.0,0.09511373727272732,0.0052802418181823185,False,7.69898263,7.698983004133042,24.02317673,90.0,90.0,119.99999843545261,1233.1836995232543,
2.2710999999999997,2dm-3842,mp-27384,mp-27384,top-down,AgIO3,Ag1 I1 O3,ABC3,Ag-I-O,3,mp-27384_top-down-relax,7,Pc,Ag|I|O,7,Pc,m,monoclinic,spglib,P -2yc,2.2710999999999997,-0.6996,-2.9707,False,False,-82.03283029,-4.101641514500001,-65.36344217,-3.2681721085,-4.101641514500001,-3.2681721085,-0.0,-0.0,,0.009891824999999521,False,5.787437212208369,7.099002711587647,25.71165088,90.0,90.0,90.81395931071216,1056.2574161729453,
0.0,2dm-3843,mp-18800,mp-18800,top-down,Cr2SiO4,Cr2 O4 Si1,AB2C4,Cr-O-Si,3,mp-18800_top-down-relax,21,C222,Cr|O|Si,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-50.31856477,-7.188366395714286,-43.27395758,-6.18199394,-7.188366395714286,-6.18199394,8.0026177,8.0026177,0.77441504,0.7104595357142838,True,6.39487849,6.278525274027107,22.039992,90.0,90.0,120.61494323597539,761.5657047400261,
2.0964,2dm-3844,mp-760512,mp-760512,top-down,LiCuCO3,C1 Cu1 Li1 O3,ABCD3,C-Cu-Li-O,4,mp-760512_p1_top-down-relax,2,P-1,C|Cu|Li|O,2,P-1,-1,triclinic,spglib,-P 1,2.0964,-0.4468,-2.5432,False,False,-75.75104007,-6.3125866725,-64.72455522,-5.393712935,-6.3125866725,-5.393712935,0.0,0.0,0.05496462250000089,0.08110354562500088,False,4.9782311576581355,5.059764863197387,23.354317,90.0,90.0,61.59881267140667,517.4601385051287,
0.0,2dm-3845,mp-20506,mp-20506,top-down,NbNiTe2,Nb1 Ni1 Te2,ABC2,Nb-Ni-Te,3,mp-20506_top-down-relax,53,Pmna,Nb|Ni|Te,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.0,,,False,True,-95.61425517,-5.975890948125,-70.98832065,-4.436770040625,-5.975890948125,-4.436770040625,2e-07,2e-07,0.08193971624999996,0,False,6.29264341,8.00875459,24.686329,90.0,90.0,90.0,1244.0980818356497,
1.736,2dm-3846,mp-570157,mp-570157,top-down,ZrBrN,Br1 N1 Zr1,ABC,Br-N-Zr,3,mp-570157_top-down-relax,59,Pmmn,Br|N|Zr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.736,-1.9736,-3.7096,True,False,-46.59240903,-7.765401505,-42.59844642,-7.09974107,-7.765401505,-7.09974107,-0.0,-0.0,0.041901431666666156,0.013084038333333048,False,3.63648035,4.15704475,25.986824,90.0,90.0,90.0,392.84311848943804,
0.022599999999999953,2dm-3847,mp-605,mp-605,top-down,ZrTe5,Te5 Zr1,AB5,Te-Zr,2,mp-605_top-down-relax,59,Pmmn,Te|Zr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.022599999999999953,-1.689,-1.7116,True,False,-54.47680718,-4.5397339316666665,-46.32881953,-3.8607349608333332,-4.5397339316666665,-3.8607349608333332,-0.0,-0.0,0.09039095833333377,0,False,4.05300774,13.86944153,25.42203323,90.0,90.0,90.0,1429.0475812540226,
0.7389000000000001,2dm-3848,mp-28633,mp-28633,top-down,Re(TeCl6)2,Cl12 Re1 Te2,AB2C12,Cl-Re-Te,3,mp-28633_top-down-relax,2,P-1,Cl|Re|Te,2,P-1,-1,triclinic,spglib,-P 1,0.7389000000000001,-2.4817,-3.2206,False,False,-49.62020582,-3.3080137213333334,-43.06020459,-2.8706803059999997,-3.3080137213333334,-2.8706803059999997,3.000341,3.000341,,0.026791561333332048,False,6.474901235249826,6.931987219314274,28.805073,90.0,90.0,63.30807755583814,1155.108313769779,
1.5931,2dm-3849,mp-632539,mp-632539,top-down,TlInS2,In1 S2 Tl1,ABC2,In-S-Tl,3,mp-632539_top-down-relax,1,P1,In|S|Tl,1,P1,1,triclinic,spglib,P 1,1.5931,-0.8667,-2.4598,False,False,-13.92317587,-3.4807939675,-9.49406588,-2.37351647,-3.4807939675,-2.37351647,0.0,0.0,0.10880312999999964,0.39065483093750064,False,3.9509391219825236,5.022593027580723,23.424122,90.0,90.0,104.43462131717405,450.1539852861453,
0.7736000000000001,2dm-3850,mp-31507,mp-31507,top-down,Sb2Te4Pb,Pb1 Sb2 Te4,AB2C4,Pb-Sb-Te,3,mp-31507_top-down-relax,164,P-3m1,Pb|Sb|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.7736000000000001,0.3528,-0.4208,False,False,-25.86988522,-3.6956978885714284,-21.15710896,-3.0224441371428568,-3.6956978885714284,-3.0224441371428568,0.0,0.0,,0.7433862971428575,False,4.39843434,4.398434266112583,31.246742,90.0,90.0,59.9999994443077,523.5179654559264,
0.0,2dm-3851,mp-677597,mp-677597,top-down,Ta4AgS8,Ag1 S8 Ta4,AB4C8,Ag-S-Ta,3,mp-677597_p0_top-down-relax,6,Pm,Ag|S|Ta,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-94.51508738,-7.270391336923077,-85.24789697,-6.5575305361538465,-7.270391336923077,-6.5575305361538465,1.9e-06,1.9e-06,,0.10570905538461872,False,5.8152317399507,6.7225953651783845,25.156056537459698,89.99312002619672,89.98860485099644,90.00729392912491,983.4370024847167,
1.9149999999999996,2dm-3852,mp-28712,mp-28712,top-down,Si2Hg6O7,Hg6 O7 Si2,A2B6C7,Hg-O-Si,3,mp-28712_top-down-relax,10,P2/m,Hg|O|Si,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.9149999999999996,-2.7818,-4.6968,False,False,-63.23760918,-4.215840612,-47.58923522,-3.1726156813333333,-4.215840612,-3.1726156813333333,0.0,0.0,0.3438181313333337,0.17707366016666715,False,6.225796272441686,10.872339583104726,23.80699,90.0,90.0,97.83879956696636,1596.412611510324,
2.4755000000000003,2dm-3853,mp-18855,mp-18855,top-down,Co2Te3O8,Co2 O8 Te3,A2B3C8,Co-O-Te,3,mp-18855_top-down-relax,5,C2,Co|O|Te,5,C2,2,monoclinic,spglib,C 2y,2.4755000000000003,-0.7893,-3.2648,False,False,-71.98693955,-5.537456888461539,-62.18381562,-4.783370432307692,-5.537456888461539,-4.783370432307692,5.9999515,5.9999515,0.188512929230769,0.083967099917583,True,5.16282811,6.892351084431414,25.103181,90.0,90.0,68.00453752555208,828.2540533065636,
2.4328000000000003,2dm-3854,mp-29016,mp-29016,top-down,SrThBr6,Br6 Sr1 Th1,ABC6,Br-Sr-Th,3,mp-29016_p1_top-down-relax,51,Pmma,Br|Sr|Th,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.4328000000000003,-1.0405,-3.4733,False,False,-67.30929419,-4.206830886875,-59.07895174,-3.69243448375,-4.206830886875,-3.69243448375,0.0,0.0,0.0451501887500001,0.05428873406250023,False,4.38740086,9.25792959,30.826438,90.0,90.0,90.0,1252.1159111926527,
3.0467,2dm-3855,mp-567019,mp-567019,top-down,ZnTeMoO6,Mo1 O6 Te1 Zn1,ABCD6,Mo-O-Te-Zn,4,mp-567019_p0_top-down-relax,3,P2,Mo|O|Te|Zn,3,P2,2,monoclinic,spglib,P 2y,3.0467,-2.4332,-5.4799,True,False,-52.29376759,-5.810418621111111,-44.02619183,-4.8917990922222225,-5.810418621111111,-4.8917990922222225,0.0,0.0,0.23655509666666585,0.1454906840277772,True,5.389897844204289,5.34100515927418,24.097521,90.0,90.0,89.60204771435117,693.6899832258275,
2.8752,2dm-3856,mp-763147,mp-763147,top-down,Li2MnF6,F6 Li2 Mn1,AB2C6,F-Li-Mn,3,mp-763147_top-down-relax,18,P2_12_12,F|Li|Mn,18,P2_12_12,222,orthorhombic,spglib,P 2 2ab,2.8752,-3.7837,-6.6589,True,False,-90.76977569,-5.042765316111112,-73.14438875,-4.063577152777778,-5.042765316111112,-4.063577152777778,6.0006361,6.0006361,0.060386473055555,0.037687555370368386,True,4.62298725,4.832393553773597,26.472086094875596,89.85558975763931,90.0,90.0,591.3870076484949,
0.45419999999999927,2dm-3857,mp-14653,mp-14653,top-down,AgSb2F12,Ag1 F12 Sb2,AB2C12,Ag-F-Sb,3,mp-14653_top-down-relax,2,P-1,Ag|F|Sb,2,P-1,-1,triclinic,spglib,-P 1,0.45419999999999927,-6.7986,-7.2528,False,False,-64.09802889,-4.273201926,-49.60437947,-3.306958631333333,-4.273201926,-3.306958631333333,1.0001328,1.0001328,0.029041656666667137,0,False,5.088765153317629,5.46925531833181,27.632437,90.0,90.0,114.76460511535541,698.3338036371301,
1.5075000000000003,2dm-3858,mp-31725,mp-31725,top-down,CrBrO,Br1 Cr1 O1,ABC,Br-Cr-O,3,mp-31725_top-down-relax,59,Pmmn,Br|Cr|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.5075000000000003,-2.3362,-3.8437,False,False,-36.75521398,-6.125868996666667,-30.58044143,-5.096740238333333,-6.125868996666667,-5.096740238333333,6.0056078,6.0056078,0.040062706666667225,0.03422472851851843,True,3.33852157,3.91916895,25.37162064,90.0,90.0,90.0,331.968121856,
1.5692,2dm-3859,mp-556225,mp-556225,top-down,Ag2S,Ag2 S1,AB2,Ag-S,2,mp-556225_top-down-relax,11,P2_1/m,Ag|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.5692,-2.6888,-4.258,True,False,-19.60491824,-3.2674863733333335,-10.14213871,-1.6903564516666665,-3.2674863733333335,-1.6903564516666665,0.0,0.0,,0.051215780000000155,False,4.674665011528776,6.05411391,25.796950249657886,90.0,91.2745302787577,90.0,729.8976900296515,
0.1522000000000001,2dm-3860,mp-675438,mp-675438,top-down,Li2UBr6,Br6 Li2 U1,AB2C6,Br-Li-U,3,mp-675438_top-down-relax,162,P-31m,Br|Li|U,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.1522000000000001,-3.3057,-3.4579,True,False,-37.82798244,-4.20310916,-32.95797683,-3.6619974255555556,-4.20310916,-3.6619974255555556,1.9790148,1.9790148,0.05451599416666619,0.00219416870370015,False,6.84960726,6.8496065929574,23.112128,90.0,90.0,119.99999866882939,939.078442303654,
0.0,2dm-3861,mp-505132,mp-505132,top-down,Ta3Te14Pd3,Pd3 Ta3 Te14,A3B3C14,Pd-Ta-Te,3,mp-505132_p0_top-down-relax,6,Pm,Pd|Ta|Te,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-101.56050286,-5.078025143,-83.60308044,-4.180154022,-5.078025143,-4.180154022,-1.32e-05,-1.32e-05,,0.00884401252778666,False,3.7941877,21.9910082,24.375297,90.0,90.0,90.0,2033.8263436513876,
0.0,2dm-3862,mvc-16010,mvc-16010,top-down,YFeF5,F5 Fe1 Y1,ABC5,F-Fe-Y,3,mvc-16010_top-down-relax,47,Pmmm,F|Fe|Y,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-40.96950561,-5.8527865157142855,-31.6205174,-4.517216771428571,-5.8527865157142855,-4.517216771428571,3.9996076,3.9996076,0.576511438571429,0.6195608282142855,True,4.44995218,8.32749894,24.393095,90.0,90.0,90.0,903.9342399207286,
0.0,2dm-3863,mp-570988,mp-570988,top-down,La2PBr2,Br2 La2 P1,AB2C2,Br-La-P,3,mp-570988_top-down-relax,164,P-3m1,Br|La|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-27.80542033,-5.561084066,-25.04419722,-5.008839444,-5.561084066,-5.008839444,-0.0003505,-0.0003505,0.05135657999999932,0,False,4.2483915,4.248391099119443,27.28582997,90.0,90.0,119.99999533500785,426.4978460226185,
0.0,2dm-3864,mp-540724,mp-540724,top-down,Fe4Cu2S7,Cu2 Fe4 S7,A2B4C7,Cu-Fe-S,3,mp-540724_p0_top-down-relax,25,Pmm2,Cu|Fe|S,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-73.40725701,-5.646712077692308,-54.57035702,-4.197719770769231,-5.646712077692308,-4.197719770769231,0.0101356,0.0101356,0.09511164807692296,0.23904856923077045,False,5.14323376,8.11651176,23.790736,90.0,90.0,90.0,993.1470649131188,
3.3735,2dm-3865,mp-770718,mp-770718,top-down,Mg(IO3)2,I2 Mg1 O6,AB2C6,I-Mg-O,3,mp-770718_p1_top-down-relax,4,P2_1,I|Mg|O,4,P2_1,2,monoclinic,spglib,P 2yb,3.3735,0.0941,-3.2794,False,False,-83.70730626,-4.650405903333333,-72.45735328,-4.025408515555556,-4.650405903333333,-4.025408515555556,-0.0,-0.0,0.11322208555555502,0.10200117388888952,False,5.33862145,5.70355028,27.130015,90.0,90.0,90.0,826.0844275799735,
1.1673,2dm-3866,mvc-4623,mvc-4623,top-down,MgSb2O5,Mg1 O5 Sb2,AB2C5,Mg-O-Sb,3,mvc-4623_p0_top-down-relax,6,Pm,Mg|O|Sb,6,Pm,m,monoclinic,spglib,P -2y,1.1673,-1.9047,-3.072,False,False,-47.14412465,-5.89301558125,-41.86992048,-5.23374006,-5.89301558125,-5.23374006,-0.0,-0.0,0.08660398562500049,0.2030472659375011,False,3.072950895283206,4.837502992180096,24.499818,90.0,90.0,90.01551066115425,364.1998053438325,
2.9701,2dm-3867,mp-766149,mp-766149,top-down,LiV(OF)2,F2 Li1 O2 V1,ABC2D2,F-Li-O-V,4,mp-766149_p1_top-down-relax,11,P2_1/m,F|Li|O|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.9701,-3.3112,-6.2813,False,False,-72.92323187,-6.0769359891666666,-61.55358036,-5.1294650299999995,-6.0769359891666666,-5.1294650299999995,0.0,0.0,0.057891403333333535,0.08988388747395959,True,3.89433258,6.700468910131022,23.15297736150515,91.61392801742906,90.0,90.0,603.9107520332939,
2.9703,2dm-3868,mp-568301,mp-568301,top-down,BiBr3,Bi1 Br3,AB3,Bi-Br,2,mp-568301_top-down-relax,12,C2/m,Bi|Br,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.9703,-2.2005,-5.1708,False,False,-23.69899424,-2.96237428,-17.9470637,-2.2433829625,-2.96237428,-2.2433829625,0.0,0.0,0.07958180249999991,0.008972781249999784,False,7.177004431744261,7.1770043044192136,23.476143,90.0,90.0,120.06251118972331,1046.5738770724392,
0.3167,2dm-3869,mp-776922,mp-776922,top-down,Rb2O,O1 Rb2,AB2,O-Rb,2,mp-776922_top-down-relax,157,P31m,O|Rb,157,P31m,3m,trigonal,spglib,P 3 -2,0.3167,-0.6327,-0.9494,False,False,-28.77059936,-3.196733262222222,-20.5784663,-2.2864962555555555,-3.196733262222222,-2.2864962555555555,0.0,0.0,0.05150958999999977,0.010198161111111048,False,7.205067195104128,7.204514929390225,22.80954586932929,89.99527300225309,90.00161650518314,120.00411782389128,1025.3497453144244,
0.0,2dm-3870,mvc-353,mvc-353,top-down,BaTl(CoO3)2,Ba1 Co2 O6 Tl1,ABC2D6,Ba-Co-O-Tl,4,mvc-353_p0_top-down-relax,99,P4mm,Ba|Co|O|Tl,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-50.84339037,-5.084339037,-40.71008236,-4.071008236,-5.084339037,-4.071008236,7.2746982,7.2746982,,0.5801380371875089,True,3.6861815222508034,3.6864567926659975,30.731294,90.0,90.0,89.95209352163437,417.6058381809915,
0.18609999999999993,2dm-3871,mp-4384,mp-4384,top-down,Nb2CS2,C1 Nb2 S2,AB2C2,C-Nb-S,3,mp-4384_top-down-relax,164,P-3m1,C|Nb|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.18609999999999993,-1.9031,-2.0892,False,True,-41.9395168,-8.38790336,-38.30482743,-7.660965486,-8.38790336,-7.660965486,2.68e-05,2.68e-05,0.05414817399999983,0.02222099579167036,False,3.29617795,3.296178472033751,25.713672,90.0,90.0,60.00000513865977,241.94470525384688,
4.1929,2dm-3872,mp-28541,mp-28541,top-down,Bi2P4O13,Bi2 O13 P4,A2B4C13,Bi-O-P,3,mp-28541_top-down-relax,5,C2,Bi|O|P,5,C2,2,monoclinic,spglib,C 2y,4.1929,-0.4536,-4.6465,False,False,-130.52171394,-6.869563891578948,-119.38462722,-6.283401432631579,-6.869563891578948,-6.283401432631579,0.0,0.0,0.12486578315789476,0.05689395197367997,False,6.90844862,6.914982076014988,24.918914,90.0,90.0,119.96874581250397,1031.2596448834856,
0.0,2dm-3873,mvc-1203,mvc-1203,top-down,Ba2Bi3O7,Ba2 Bi3 O7,A2B3C7,Ba-Bi-O,3,mvc-1203_top-down-relax,25,Pmm2,Ba|Bi|O,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-68.56283684,-5.713569736666667,-57.99904044,-4.83325337,-5.713569736666667,-4.83325337,1.0091414,1.0091414,0.04591448749999927,0.194228982812497,False,4.378645379615941,4.391128499378919,28.756053082750164,90.00388402128402,90.00233218826968,90.00475914911745,552.8982224728526,
0.0,2dm-3874,mp-7716,mp-7716,top-down,SbTe,Sb1 Te1,AB,Sb-Te,2,mp-7716_top-down-relax,164,P-3m1,Sb|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,False,-44.7719156,-3.730992966666667,-39.48039978,-3.290033315,-3.730992966666667,-3.290033315,-0.0,-0.0,,0.8579999191666663,False,4.34272733,4.3427278698783285,61.447697,90.0,90.0,119.9999959637734,1003.6018140491584,
2.5644,2dm-3875,mp-643359,mp-643359,top-down,Rb2Sn(H2N)6,H12 N6 Rb2 Sn1,AB2C6D12,H-N-Rb-Sn,4,mp-643359_top-down-relax,147,P-3,H|N|Rb|Sn,147,P-3,-3,trigonal,spglib,-P 3,2.5644,-0.3209,-2.8853,True,False,-102.69244915,-4.890116626190476,-98.04440547,-4.668781212857143,-4.890116626190476,-4.668781212857143,-0.0,-0.0,0.036455247142857417,0.01710780392857192,False,6.59926843,6.599268346371921,24.44721,90.0,90.0,120.00000042279609,922.0437224277181,
4.1672,2dm-3876,mp-756702,mp-756702,top-down,PrBrO,Br1 O1 Pr1,ABC,Br-O-Pr,3,mp-756702_top-down-relax,164,P-3m1,Br|O|Pr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",4.1672,-0.2583,-4.4255,False,False,-39.66614924,-6.611024873333334,-35.79624994,-5.966041656666667,-6.611024873333334,-5.966041656666667,0.0,0.0,0.03741629666666668,0.030475956666665915,False,4.04994805,4.049948760557508,26.964659,90.0,90.0,59.9999977175308,383.0227192687731,
4.1895999999999995,2dm-3877,mp-605350,mp-605350,top-down,RbPbF3,F3 Pb1 Rb1,ABC3,F-Pb-Rb,3,mp-605350_p0_top-down-relax,11,P2_1/m,F|Pb|Rb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,4.1895999999999995,0.7267,-3.4629,False,False,-45.41645758,-4.541645758,-33.89654911,-3.389654911,-4.541645758,-3.389654911,-0.0,-0.0,0.04545467800000047,0.0457585000000007,False,4.60528870882297,4.719754781570311,26.397745,90.0,90.0,89.95089919296763,573.7767768701482,
1.9436000000000002,2dm-3878,mp-696649,mp-696649,top-down,KH2I3O,H2 I3 K1 O1,ABC2D3,H-I-K-O,4,mp-696649_top-down-relax,7,Pc,H|I|K|O,7,Pc,m,monoclinic,spglib,P -2yc,1.9436000000000002,-1.6537,-3.5973,False,False,-46.54116409,-3.324368863571429,-40.7725726,-2.912326614285714,-3.324368863571429,-2.912326614285714,0.0,0.0,0.07553008642857151,0.038444093928572176,False,4.5241545616269025,8.449341569293544,29.20577737,90.0,90.0,92.51196624682429,1115.3509779167794,
3.4312,2dm-3879,mp-673168,mp-673168,top-down,SiO2,O2 Si1,AB2,O-Si,2,mp-673168_top-down-relax,5,C2,O|Si,5,C2,2,monoclinic,spglib,C 2y,3.4312,-2.5582,-5.9894,False,False,-65.08912548,-7.232125053333334,-61.48794696,-6.8319941066666665,-7.232125053333334,-6.8319941066666665,-0.0,-0.0,0.7242869599999997,0.6832019633333317,False,4.995135878539617,4.995135291896234,24.510254,90.0,90.0,118.0783310269434,539.5865097390144,
0.0,2dm-3880,mvc-1150,mvc-1150,top-down,Ba2Mn3O8,Ba2 Mn3 O8,A2B3C8,Ba-Mn-O,3,mvc-1150_top-down-relax,123,P4/mmm,Ba|Mn|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-86.93795835,-6.687535257692308,-73.87808662,-5.6829297400000005,-6.687535257692308,-5.6829297400000005,9.0204909,9.0204909,0.009370128461537952,0.26573951685897423,True,3.869137718472361,3.8698370835081604,28.21725378,90.0,90.0,90.03438194890464,422.4949636173941,
1.3333999999999997,2dm-3881,mp-4691,mp-4691,top-down,Ag2CO3,Ag2 C1 O3,AB2C3,Ag-C-O,3,mp-4691_top-down-relax,11,P2_1/m,Ag|C|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.3333999999999997,-2.9377,-4.2711,False,False,-67.01240764,-5.584367303333334,-54.8185086,-4.56820905,-5.584367303333334,-4.56820905,0.0,0.0,0.1960416666666669,0.09236449555555559,False,3.15173923,9.48733982,24.02648,90.0,90.0,90.0,718.4307013035458,
0.2856000000000001,2dm-3882,mp-8129,mp-8129,top-down,NiC2(SN)2,C2 N2 Ni1 S2,AB2C2D2,C-N-Ni-S,4,mp-8129_top-down-relax,12,C2/m,C|N|Ni|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.2856000000000001,-3.2572,-3.5428,False,False,-47.51988571,-6.788555101428571,-43.93808621,-6.276869458571428,-6.788555101428571,-6.276869458571428,2.0050459,2.0050459,0.05057257571428586,0.24054767797646281,False,3.69019502,5.522486860883328,23.093177700378398,90.00062600154648,90.0,70.48180538697254,443.57329984989525,
2.2089,2dm-3883,mp-769310,mp-769310,top-down,SiBi2O5,Bi2 O5 Si1,AB2C5,Bi-O-Si,3,mp-769310_top-down-relax,26,Pmc2_1,Bi|O|Si,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,2.2089,-0.2096,-2.4185,False,False,-102.36980539,-6.398112836875,-89.57949259,-5.598718286875,-6.398112836875,-5.598718286875,0.0,0.0,,0.2073509453124993,False,3.9092293,10.84585299,25.5511273,90.0,90.0,90.0,1083.3403630702244,
3.645,2dm-3884,mp-690702,mp-690702,top-down,SnPHO4,H1 O4 P1 Sn1,ABCD4,H-O-P-Sn,4,mp-690702_top-down-relax,7,Pc,H|O|P|Sn,7,Pc,m,monoclinic,spglib,P -2yc,3.645,0.2507,-3.3943,True,False,-88.96238886,-6.3544563471428575,-80.47858278,-5.748470198571428,-6.3544563471428575,-5.748470198571428,-0.0,-0.0,0.09046007535714295,0.0470125833333519,False,4.58727426535893,5.8231733228515035,26.512697,90.0,90.0,97.28562057295431,702.5022790462375,
1.8569,2dm-3885,mp-642807,mp-642807,top-down,TbH2Br,Br1 H2 Tb1,ABC2,Br-H-Tb,3,mp-642807_top-down-relax,164,P-3m1,Br|H|Tb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.8569,-0.3049,-2.1618,False,False,-34.76305666,-4.3453820825,-31.47087003,-3.93385875375,-4.3453820825,-3.93385875375,-0.0,-0.0,0.028099273750000098,0,False,3.77716725,3.777167128794674,27.126897,90.0,90.0,59.99999885092792,335.16847399471806,
2.4013,2dm-3886,mp-559332,mp-559332,top-down,BiTeIO3,Bi1 I1 O3 Te1,ABCD3,Bi-I-O-Te,4,mp-559332_top-down-relax,14,P2_1/c,Bi|I|O|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.4013,-0.4246,-2.8259,False,False,-117.43913774,-4.893297405833334,-101.77720827,-4.24071701125,-4.893297405833334,-4.24071701125,-0.0,-0.0,0.050759942500000044,0.012828502708333467,False,7.08024277,8.04604048,26.641518,90.0,90.0,90.0,1517.7118643881072,
1.9136,2dm-3887,mp-626102,mp-626102,top-down,FeHO2,Fe1 H1 O2,ABC2,Fe-H-O,3,mp-626102_top-down-relax,31,Pmn2_1,Fe|H|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.9136,-1.7695,-3.6831,False,False,-47.91049896,-5.98881237,-40.067574,-5.00844675,-5.98881237,-5.00844675,10.0103273,10.0103273,0.09397676624999995,0.06986423718750068,True,3.09152719,3.90470821,25.67903747,90.0,90.0,90.0,309.9847987018774,
2.1238999999999995,2dm-3888,mp-771809,mp-771809,top-down,CrSbO4,Cr1 O4 Sb1,ABC4,Cr-O-Sb,3,mp-771809_top-down-relax,10,P2/m,Cr|O|Sb,10,P2/m,2/m,monoclinic,spglib,-P 2y,2.1238999999999995,-3.494,-5.6179,False,False,-40.72074322,-6.786790536666667,-35.53951443,-5.9232524049999995,-6.786790536666667,-5.9232524049999995,3.0008214,3.0008214,0.07201217666666704,0.11787621499998657,True,3.11735596,5.33994427,22.040234,90.0,90.0,90.0,366.89291168185827,
0.0,2dm-3889,mp-505137,mp-505137,top-down,Nb3SiTe6,Nb3 Si1 Te6,AB3C6,Nb-Si-Te,3,mp-505137_top-down-relax,26,Pmc2_1,Nb|Si|Te,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,False,-118.65557249,-5.9327786245,-100.71865924,-5.0359329619999995,-5.9327786245,-5.0359329619999995,1.09e-05,1.09e-05,,0.01067492058333297,False,6.43102805,11.64487328,23.827663,90.0,90.0,90.0,1784.418100277445,
4.5752,2dm-3890,mp-752637,mp-752637,top-down,HoBrO,Br1 Ho1 O1,ABC,Br-Ho-O,3,mp-752637_top-down-relax,59,Pmmn,Br|Ho|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,4.5752,-0.3075,-4.8827,False,False,-39.85093794,-6.6418229900000005,-34.92664612,-5.821107686666667,-6.6418229900000005,-5.821107686666667,0.0,0.0,0.04147323333333297,0.02751061499999974,False,3.81798326,4.13300024,26.2136625,90.0,90.0,90.0,413.6444046260595,
0.0,2dm-3891,mp-765885,mp-765885,top-down,Mn(CoO3)2,Co2 Mn1 O6,AB2C6,Co-Mn-O,3,mp-765885_top-down-relax,162,P-31m,Co|Mn|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-52.41074585,-5.823416205555556,-42.69704618,-4.744116242222223,-5.823416205555556,-4.744116242222223,12.8471861,12.8471861,0.40209474833333303,0.3552614397222209,True,5.08284697,5.093567387574336,21.9031,90.0,90.0,119.93040860152084,491.4387866952738,
0.0,2dm-3892,mp-561903,mp-561903,top-down,Sr2MnClO3,Cl1 Mn1 O3 Sr2,ABC2D3,Cl-Mn-O-Sr,4,mp-561903_top-down-relax,129,P4/nmm,Cl|Mn|O|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-87.90632803,-6.279023430714285,-75.43642864,-5.388316331428571,-6.279023430714285,-5.388316331428571,8.007546,8.007546,0.03385388714285753,0.001226104880973189,True,3.88780447,3.88780447,32.505273,90.0,90.0,90.0,491.3179684203661,
2.2549000000000006,2dm-3893,mp-566907,mp-566907,top-down,Hg2MoO4,Hg2 Mo1 O4,AB2C4,Hg-Mo-O,3,mp-566907_top-down-relax,13,P2/c,Hg|Mo|O,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.2549000000000006,-2.9629,-5.2178,False,False,-68.85492654,-4.918209038571428,-53.62174114,-3.830124367142857,-4.918209038571428,-3.830124367142857,-0.0,-0.0,0.11394883714285742,0.048906512499998556,True,5.009915530592016,7.998912577890254,24.603396,90.0,90.0,99.03424835989345,973.722357407947,
6.3578,2dm-3894,mp-644223,mp-644223,top-down,LiBH4,B1 H4 Li1,ABC4,B-H-Li,3,mp-644223_top-down-relax,156,P3m1,B|H|Li,156,P3m1,3m,trigonal,spglib,"P 3 -2""",6.3578,-0.3382,-6.696,True,False,-23.85716806,-3.9761946766666667,-23.68124201,-3.946873668333333,-3.9761946766666667,-3.946873668333333,0.0,0.0,0.0402335366666664,0.04736849666666698,False,4.10097997,4.100980376867608,21.623929,90.0,90.0,120.00000424135595,314.9492359972549,
0.0,2dm-3895,mvc-11154,mvc-11154,top-down,VO2,O2 V1,AB2,O-V,2,mvc-11154_top-down-relax,191,P6/mmm,O|V,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-16.46732873,-5.489109576666666,-12.91927922,-4.306426406666667,-5.489109576666666,-4.306426406666667,1.9999396,1.9999396,0.05566621333333277,2.2855318033333347,True,3.20723369,3.2072337865388367,23.2356631,90.0,90.0,119.99999910742972,206.98883971721293,
4.6556999999999995,2dm-3896,mp-754526,mp-754526,top-down,TmBrO,Br1 O1 Tm1,ABC,Br-O-Tm,3,mp-754526_top-down-relax,59,Pmmn,Br|O|Tm,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,4.6556999999999995,-0.213,-4.8687,False,False,-39.79658588,-6.632764313333333,-34.82190804,-5.803651339999999,-6.632764313333333,-5.803651339999999,0.0,0.0,0.04090655500000118,0.008695124999999138,False,3.76245657,4.11027721,26.11410618,90.0,90.0,90.0,403.84784917370393,
1.9356,2dm-3897,mp-36194,mp-36194,top-down,Ba2TiO4,Ba2 O4 Ti1,AB2C4,Ba-O-Ti,3,mp-36194_top-down-relax,123,P4/mmm,Ba|O|Ti,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,1.9356,0.3639,-1.5717,True,False,-51.49227956,-7.3560399371428575,-45.9344041,-6.562057728571429,-7.3560399371428575,-6.562057728571429,0.0,0.0,0.0105938771428562,0.15340856285714288,False,3.9745187,3.97471547,23.9482379,90.0,90.0,90.0,378.3242271391138,
4.954400000000001,2dm-3898,mvc-14195,mvc-14195,top-down,MgSnF4,F4 Mg1 Sn1,ABC4,F-Mg-Sn,3,mvc-14195_top-down-relax,3,P2,F|Mg|Sn,3,P2,2,monoclinic,spglib,P 2y,4.954400000000001,0.2853,-4.6691,False,False,-60.33325603,-5.027771335833333,-45.79196073,-3.8159967275,-5.027771335833333,-3.8159967275,-0.0,-0.0,0.08397686250000014,0.07275516375000013,False,5.042244663679149,5.4412106334111,25.106936,90.0,90.0,89.9777847925918,688.8317172659849,
0.0,2dm-3899,mp-570286,mp-570286,top-down,BiSe,Bi1 Se1,AB,Bi-Se,2,mp-570286_top-down-relax,129,P4/nmm,Bi|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-14.96285574,-3.740713935,-10.83847941,-2.7096198525,-3.740713935,-2.7096198525,3.4e-06,3.4e-06,-0.005415624999999924,0.27346056083333314,False,4.15947400944179,4.159474026446824,23.97315279121588,90.19797595938266,90.1979759617018,89.97617150995065,414.75990313583867,
1.8549000000000002,2dm-3900,mp-552787,mp-552787,top-down,FeClO,Cl1 Fe1 O1,ABC,Cl-Fe-O,3,mp-552787_top-down-relax,59,Pmmn,Cl|Fe|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.8549000000000002,-2.8557,-4.7106,False,False,-32.16146593,-5.360244321666666,-24.64770909,-4.107951515,-5.360244321666666,-4.107951515,10.0004027,10.0004027,0.036468421666666195,0,True,3.29714455,3.87519867,25.25337,90.0,90.0,90.0,322.6645857115728,
2.7574,2dm-3901,mvc-678,mvc-678,top-down,Ti(WO4)2,O8 Ti1 W2,AB2C8,O-Ti-W,3,mvc-678_top-down-relax,2,P-1,O|Ti|W,2,P-1,-1,triclinic,spglib,-P 1,2.7574,-3.9472,-6.7046,True,False,-85.29602083,-7.7541837118181824,-75.81559868,-6.8923271527272725,-7.7541837118181824,-6.8923271527272725,-0.0,-0.0,0.0501114981818187,0.15565252022727094,True,4.9000962958201875,5.204163712389511,25.403725,90.0,90.0,104.53910854237343,627.0725457383674,
0.0,2dm-3902,mp-27978,mp-27978,top-down,PuI3,I3 Pu1,AB3,I-Pu,2,mp-27978_top-down-relax,59,Pmmn,I|Pu,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-46.37522917,-5.79690364625,-39.59590833,-4.94948854125,-5.79690364625,-4.94948854125,10.0141708,10.0141708,0.06940253374999994,0,False,4.2031501,9.92693893,24.890906,90.0,90.0,90.0,1038.558475648296,
0.0,2dm-3903,mvc-7248,mvc-7248,top-down,BaCuReO5,Ba1 Cu1 O5 Re1,ABCD5,Ba-Cu-O-Re,4,mvc-7248_top-down-relax,99,P4mm,Ba|Cu|O|Re,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-53.90638343,-6.73829792875,-45.21683191,-5.65210398875,-6.73829792875,-5.65210398875,0.0005279,0.0005279,,0.4218494600624956,False,3.79216343,3.79216343,25.26303609,90.0,90.0,90.0,363.2951784032998,
2.4556999999999998,2dm-3904,mp-753425,mp-753425,top-down,LiCuCO3,C1 Cu1 Li1 O3,ABCD3,C-Cu-Li-O,4,mp-753425_top-down-relax,51,Pmma,C|Cu|Li|O,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.4556999999999998,-0.8203,-3.276,False,False,-76.05873082,-6.338227568333333,-64.44196567,-5.370163805833333,-6.338227568333333,-5.370163805833333,-0.0,-0.0,,0.05546264979166793,False,5.281825181156293,8.761708646597159,20.076441,90.0,90.0,90.01293530156742,929.0937658444659,
1.4207,2dm-3905,mp-19402,mp-19402,top-down,V4Ag2O11,Ag2 O11 V4,A2B4C11,Ag-O-V,3,mp-19402_top-down-relax,12,C2/m,Ag|O|V,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.4207,-2.6704,-4.0911,False,False,-114.25862721,-6.721095718235294,-95.4449562,-5.614409188235293,-6.721095718235294,-5.614409188235293,2.72e-05,2.72e-05,,0.104865483014704,True,3.61305101,8.324154642827734,25.947563097690523,88.54704277192461,90.0,77.46581351934952,761.5321317064837,
0.0,2dm-3906,mp-569756,mp-569756,top-down,TiCl3,Cl3 Ti1,AB3,Cl-Ti,2,mp-569756_top-down-relax,12,C2/m,Cl|Ti,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-39.51216754,-4.9390209425,-33.91462997,-4.23932874625,-4.9390209425,-4.23932874625,2.0080174,2.0080174,0.061946299583333087,0.005007738333333123,False,6.00759138,5.985534347544198,22.878861,90.0,90.0,120.12197052499839,711.5956079524124,
5.0409999999999995,2dm-3907,mp-24508,mp-24508,top-down,ZrH3NF4,F4 H3 N1 Zr1,ABC3D4,F-H-N-Zr,4,mp-24508_top-down-relax,2,P-1,F|H|N|Zr,2,P-1,-1,triclinic,spglib,-P 1,5.0409999999999995,-0.6463,-5.6873,False,False,-217.88178842,-6.052271900555556,-198.35455943,-5.509848873055556,-6.052271900555556,-5.509848873055556,-0.0,-0.0,0.04503657722222165,0,False,5.9419337426115835,8.092386533493313,26.860622935654916,90.09627466519828,91.10279987075552,73.59845055754808,1238.7795875119116,
3.8925,2dm-3908,mp-696512,mp-696512,top-down,NaH4IO2,H4 I1 Na1 O2,ABC2D4,H-I-Na-O,4,mp-696512_top-down-relax,2,P-1,H|I|Na|O,2,P-1,-1,triclinic,spglib,-P 1,3.8925,-0.6909,-4.5834,False,False,-69.59500371,-4.349687731875,-63.41414593,-3.963384120625,-4.349687731875,-3.963384120625,0.0,0.0,0.05796670187499986,0.044970697500001044,False,5.987740627486015,6.549251481879882,24.521351,90.0,90.0,61.62385302523832,846.0693337121056,
3.0288000000000004,2dm-3909,mp-779904,mp-779904,top-down,Ni(IO3)2,I2 Ni1 O6,AB2C6,I-Ni-O,3,mp-779904_top-down-relax,1,P1,I|Ni|O,1,P1,1,triclinic,spglib,P 1,3.0288000000000004,-1.8499,-4.8787,False,False,-39.20463618,-4.3560706866666665,-31.55076872,-3.5056409688888888,-4.3560706866666665,-3.5056409688888888,1.987601,1.987601,,0.105892687222223,True,5.416050896191026,5.400026612368878,23.123736,90.0,90.0,87.62293903275992,675.713778747485,
3.0636,2dm-3910,mp-765493,mp-765493,top-down,Ba2Sb2O5,Ba2 O5 Sb2,A2B2C5,Ba-O-Sb,3,mp-765493_top-down-relax,11,P2_1/m,Ba|O|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.0636,-0.1089,-3.1725,False,False,-111.12053954,-6.173363307777778,-99.33715442,-5.518730801111111,-6.173363307777778,-5.518730801111111,0.0,0.0,0.0922282797222218,0,False,6.28589006,8.28266128,26.480444,90.0,90.0,90.0,1378.6751409795195,
0.0,2dm-3911,mvc-7253,mvc-7253,top-down,BaCuSbO5,Ba1 Cu1 O5 Sb1,ABCD5,Ba-Cu-O-Sb,4,mvc-7253_top-down-relax,99,P4mm,Ba|Cu|O|Sb,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-44.79533806,-5.5994172575,-37.34525143,-4.66815642875,-5.5994172575,-4.66815642875,0.003353,0.003353,,0.3442881374804667,False,3.759677814996605,3.758592955115709,25.768147,90.0,90.0,89.9990773688099,364.13222463364696,
0.0,2dm-3912,mvc-13111,mvc-13111,top-down,FeO2,Fe1 O2,AB2,Fe-O,2,mvc-13111_top-down-relax,164,P-3m1,Fe|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.15345828,-6.05115276,-14.14535721,-4.71511907,-6.05115276,-4.71511907,3.9997453,3.9997453,0.07543878333333343,0.25175374895833347,True,2.97649364,2.976493608439598,21.943237,90.0,90.0,59.999999649248466,168.36089941232368,
3.3118999999999996,2dm-3913,mp-25153,mp-25153,top-down,TlVO3,O3 Tl1 V1,ABC3,O-Tl-V,3,mp-25153_top-down-relax,57,Pbcm,O|Tl|V,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,3.3118999999999996,-1.998,-5.3099,False,False,-129.70480116,-6.485240058,-105.40641875,-5.2703209375,-6.485240058,-5.2703209375,-0.0,-0.0,,0.02318639059999761,True,5.80414012,12.44307548,21.65419075,90.0,90.0,90.0,1563.8949672866975,
0.29130000000000056,2dm-3914,mp-765912,mp-765912,top-down,Ti(CoO3)2,Co2 O6 Ti1,AB2C6,Co-O-Ti,3,mp-765912_top-down-relax,5,C2,Co|O|Ti,5,C2,2,monoclinic,spglib,C 2y,0.29130000000000056,-5.5477,-5.839,False,False,-59.08823553,-6.565359503333333,-50.15893697,-5.573215218888889,-6.565359503333333,-5.573215218888889,6.0020387,6.0020387,0.19914327444444435,0.22926416638888725,True,3.0378829119126407,7.550941999345639,21.935852,90.0,90.0,78.38120134979377,492.87319829901395,
3.2062,2dm-3915,mp-23419,mp-23419,top-down,Sb4Cl2O5,Cl2 O5 Sb4,A2B4C5,Cl-O-Sb,3,mp-23419_top-down-relax,14,P2_1/c,Cl|O|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.2062,-1.1436,-4.3498,False,False,-116.69963216,-5.304528734545454,-105.71239368,-4.805108803636364,-5.304528734545454,-4.805108803636364,-0.0,-0.0,,0.0370400603030312,False,5.1795427,13.45779624,26.210622,90.0,90.0,90.0,1827.0174421080212,
0.0,2dm-3916,mp-677597,mp-677597,top-down,Ta4AgS8,Ag1 S8 Ta4,AB4C8,Ag-S-Ta,3,mp-677597_p1_top-down-relax,11,P2_1/m,Ag|S|Ta,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-191.96842928,-7.383401126153847,-174.287427,-6.703362576923078,-7.383401126153847,-6.703362576923078,-2.5e-06,-2.5e-06,,0,False,5.819655062341422,6.722642796460487,30.492913,90.0,90.0,90.000959113523,1192.9883284297612,
1.2463,2dm-3917,mp-541582,mp-541582,top-down,ReSe2,Re1 Se2,AB2,Re-Se,2,mp-541582_top-down-relax,2,P-1,Re|Se,2,P-1,-1,triclinic,spglib,-P 1,1.2463,-1.3381,-2.5844,False,False,-82.51474156,-6.876228463333334,-72.21368222,-6.017806851666666,-6.876228463333334,-6.017806851666666,-0.0,-0.0,0.07453465500000078,0,False,6.676356742452943,6.795801734830589,23.795878,90.0,90.0,61.138654160677,945.544850919736,
1.8319999999999999,2dm-3918,mp-580886,mp-580886,top-down,ZrIN,I1 N1 Zr1,ABC,I-N-Zr,3,mp-580886_top-down-relax,164,P-3m1,I|N|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.8319999999999999,0.5073,-1.3247,True,False,-44.89185898,-7.481976496666667,-41.0184225,-6.83640375,-7.481976496666667,-6.83640375,0.0,0.0,0.03973290166666654,0.027887456666666033,False,3.75345442,3.753455017845943,27.01513455,90.0,90.0,60.00000526890132,329.60982723943783,
1.9944999999999995,2dm-3919,mp-690012,mp-690012,top-down,CrPO4,Cr1 O4 P1,ABC4,Cr-O-P,3,mp-690012_top-down-relax,12,C2/m,Cr|O|P,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.9944999999999995,-4.7018,-6.6963,True,False,-88.18290983,-7.348575819166666,-79.02592733,-6.585493944166667,-7.348575819166666,-6.585493944166667,6.0066622,6.0066622,0.09234152874999957,0.24693489833333793,True,4.759842442979087,4.759842302481484,26.50799590390028,90.12674091649671,90.12674091811449,101.68858696616358,588.1103186671498,
2.5187999999999997,2dm-3920,mp-570615,mp-570615,top-down,BaThBr6,Ba1 Br6 Th1,ABC6,Ba-Br-Th,3,mp-570615_p1_top-down-relax,51,Pmma,Ba|Br|Th,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.5187999999999997,-0.6249,-3.1437,False,False,-68.19630192,-4.26226887,-60.16179531,-3.760112206875,-4.26226887,-3.760112206875,-0.0,-0.0,0.04833025499999977,0.0557955798437515,False,4.49472109,9.50112529,27.21566163,90.0,90.0,90.0,1162.2423320474347,
0.0,2dm-3921,mp-740,mp-740,top-down,NdTe3,Nd1 Te3,AB3,Nd-Te,2,mp-740_top-down-relax,129,P4/nmm,Nd|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-36.32882825,-4.54110353125,-31.16960151,-3.89620018875,-4.54110353125,-3.89620018875,-2.5e-06,-2.5e-06,0.055830081249999886,0,False,4.39598967,4.39877479,29.439059,90.0,90.0,90.0,569.2621576565008,
1.3461999999999998,2dm-3922,mp-27411,mp-27411,top-down,TlP5,P5 Tl1,AB5,P-Tl,2,mp-27411_top-down-relax,26,Pmc2_1,P|Tl,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.3461999999999998,-0.8141,-2.1603,True,False,-117.86523673,-4.911051530416667,-109.52720348,-4.563633478333333,-4.911051530416667,-4.563633478333333,0.0,0.0,0.08772075874999974,0,False,6.5266142,12.23966348,26.806846,90.0,90.0,90.0,2141.4263303057924,
4.1262,2dm-3923,mp-30299,mp-30299,top-down,RbAsO2,As1 O2 Rb1,ABC2,As-O-Rb,3,mp-30299_top-down-relax,57,Pbcm,As|O|Rb,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,4.1262,0.3314,-3.7948,True,False,-86.29118185,-5.393198865625,-76.75833996,-4.7973962475,-5.393198865625,-4.7973962475,0.0,0.0,0.05737765000000028,0,False,5.56717736,7.74180034,25.305013,90.0,90.0,90.0,1090.6454423133289,
0.2554000000000003,2dm-3924,mvc-2851,mvc-2851,top-down,Ca(BiO2)4,Bi4 Ca1 O8,AB4C8,Bi-Ca-O,3,mvc-2851_top-down-relax,6,Pm,Bi|Ca|O,6,Pm,m,monoclinic,spglib,P -2y,0.2554000000000003,-2.9673,-3.2227,False,False,-73.24165253,-5.633973271538461,-60.43794944,-4.649073033846154,-5.633973271538461,-4.649073033846154,-3e-07,-3e-07,,0.18872566798077806,False,3.455460512310622,10.52467559028867,25.552337747752762,89.066875737534,90.01937603754037,89.98990089248372,929.1539164587159,
1.2353,2dm-3925,mp-560067,mp-560067,top-down,AgHgSBr,Ag1 Br1 Hg1 S1,ABCD,Ag-Br-Hg-S,4,mp-560067_top-down-relax,51,Pmma,Ag|Br|Hg|S,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,1.2353,-2.3382,-3.5735,False,False,-39.33785487,-2.458615929375,-21.63763133,-1.352351958125,-2.458615929375,-1.352351958125,0.0,0.0,0.11727349187500002,0.02742854562500119,False,4.45284725,9.96593344,30.048498,90.0,90.0,90.0,1333.4555644026839,
0.3193999999999999,2dm-3926,mvc-4822,mvc-4822,top-down,MgBi2O5,Bi2 Mg1 O5,AB2C5,Bi-Mg-O,3,mvc-4822_top-down-relax,6,Pm,Bi|Mg|O,6,Pm,m,monoclinic,spglib,P -2y,0.3193999999999999,-2.9424,-3.2618,False,False,-42.77258044,-5.346572555,-34.93335008,-4.36666876,-5.346572555,-4.36666876,8e-06,8e-06,0.2854398006250003,0.35508086020833574,False,3.494647945241831,4.847591950832176,25.732414,90.0,90.0,89.98559891391243,435.92322005587346,
1.6289,2dm-3927,mvc-4623,mvc-4623,top-down,MgSb2O5,Mg1 O5 Sb2,AB2C5,Mg-O-Sb,3,mvc-4623_p1_top-down-relax,2,P-1,Mg|O|Sb,2,P-1,-1,triclinic,spglib,-P 1,1.6289,0.9483,-0.6806,False,False,-94.58602449,-5.911626530625,-84.59424504,-5.287140315,-5.911626530625,-5.287140315,-0.0,-0.0,0.03320373062499993,0.18443631656250226,False,3.2908519481007215,5.218613893057614,26.37204335819483,88.15151242364736,81.74999173055181,90.4597074028686,447.9483422418318,
4.0137,2dm-3928,mp-28361,mp-28361,top-down,Al2CdCl8,Al2 Cd1 Cl8,AB2C8,Al-Cd-Cl,3,mp-28361_top-down-relax,7,Pc,Al|Cd|Cl,7,Pc,m,monoclinic,spglib,P -2yc,4.0137,-2.0286,-6.0423,True,False,-77.17687698,-3.508039862727273,-65.32026543,-2.969102974090909,-3.508039862727273,-2.969102974090909,0.0,0.0,0.07588225000000026,0,False,7.00643439226298,12.754938871770312,27.19977266,90.0,90.0,92.23593657033784,2428.9016848597375,
1.7922000000000002,2dm-3929,mp-4988,mp-4988,top-down,TlAsS2,As1 S2 Tl1,ABC2,As-S-Tl,3,mp-4988_top-down-relax,4,P2_1,As|S|Tl,4,P2_1,2,monoclinic,spglib,P 2yb,1.7922000000000002,-1.085,-2.8772,True,False,-64.93611724,-4.0585073275,-55.01123101,-3.438201938125,-4.0585073275,-3.438201938125,-0.0,-0.0,,0.004001351666665265,False,6.10019665,11.54365098,24.784441,90.0,90.0,90.0,1745.2841756367434,
4.2697,2dm-3930,mp-555321,mp-555321,top-down,BaNiF4,Ba1 F4 Ni1,ABC4,Ba-F-Ni,3,mp-555321_top-down-relax,31,Pmn2_1,Ba|F|Ni,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,4.2697,-1.2798,-5.5495,False,False,-58.9005959,-4.908382991666667,-43.39561574,-3.6163013116666662,-4.908382991666667,-3.6163013116666662,4.008601,4.008601,,0.12436577666666881,True,4.06627897,5.93746699,26.557656,90.0,90.0,90.0,641.1920363538699,
2.8305999999999996,2dm-3931,mp-626557,mp-626557,top-down,Ti3H2O7,H2 O7 Ti3,A2B3C7,H-O-Ti,3,mp-626557_top-down-relax,6,Pm,H|O|Ti,6,Pm,m,monoclinic,spglib,P -2y,2.8305999999999996,-1.6562,-4.4868,False,False,-189.2001559,-7.883339829166666,-171.83416353,-7.1597568137500005,-7.883339829166666,-7.1597568137500005,-0.0,-0.0,0.0709251254166654,0.08711851416666505,False,3.75874161,9.33998657,28.631183,90.0,90.0,90.0,1005.1433790924845,
1.8739,2dm-3932,mp-626864,mp-626864,top-down,U(HO2)2,H2 O4 U1,AB2C4,H-O-U,3,mp-626864_top-down-relax,53,Pmna,H|O|U,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,1.8739,-2.9284,-4.8023,True,False,-104.88986814,-7.492133438571429,-97.19451618,-6.942465441428571,-7.492133438571429,-6.942465441428571,-0.0,-0.0,0.1139726664285714,0.1363965803571423,False,4.29800764,6.87930915,23.421314,90.0,90.0,90.0,692.505562788641,
1.8368000000000002,2dm-3933,mp-561190,mp-561190,top-down,NaAu(SO4)2,Au1 Na1 O8 S2,ABC2D8,Au-Na-O-S,4,mp-561190_top-down-relax,2,P-1,Au|Na|O|S,2,P-1,-1,triclinic,spglib,-P 1,1.8368000000000002,-4.7221,-6.5589,False,False,-65.49359669,-5.457799724166667,-56.3680076,-4.697333966666666,-5.457799724166667,-4.697333966666666,-0.0,-0.0,0.17178711041666705,0.04994120776041644,False,4.8178682092925005,8.013522499471335,26.403913,90.0,90.0,95.39340109650132,1014.8916770072769,
0.8140000000000001,2dm-3934,mp-642462,mp-642462,top-down,B3C10N3,B3 C10 N3,A3B3C10,B-C-N,3,mp-642462_top-down-relax,25,Pmm2,B|C|N,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.8140000000000001,-2.4055,-3.2195,False,False,-135.60882962,-8.47555185125,-135.22968339,-8.451855211875,-8.47555185125,-8.451855211875,0.0,0.0,0.07173938218750031,0.5849431756249999,False,5.01174699,8.66047697,20.0,90.0,90.0,90.0,868.0823877272362,
1.4047999999999998,2dm-3935,mvc-14383,mvc-14383,top-down,CaCr2F12,Ca1 Cr2 F12,AB2C12,Ca-Cr-F,3,mvc-14383_top-down-relax,2,P-1,Ca|Cr|F,2,P-1,-1,triclinic,spglib,-P 1,1.4047999999999998,-6.2201,-7.6249,False,False,-75.31980644,-5.021320429333333,-58.32341268,-3.888227512,-5.021320429333333,-3.888227512,2.0173109,2.0173109,0.025446314666667025,0.0049294466666651715,True,5.2513515573701675,5.5388563496098095,27.014802633786672,90.16736219885001,89.5881463628589,118.03628912783071,693.5380218689405,
4.4815000000000005,2dm-3936,mp-24407,mp-24407,top-down,CdP2H6O7,Cd1 H6 O7 P2,AB2C6D7,Cd-H-O-P,4,mp-24407_top-down-relax,2,P-1,Cd|H|O|P,2,P-1,-1,triclinic,spglib,-P 1,4.4815000000000005,-0.2139,-4.6954,False,False,-174.45173203,-5.4516166259375,-162.53777206,-5.079305376875,-5.4516166259375,-5.079305376875,-0.0,-0.0,0.09320799093749965,0.07012081942708281,False,6.763586558142372,7.581900182239578,28.3793,90.0,90.0,94.8511739237399,1450.1009538096778,
0.7533,2dm-3937,mp-571550,mp-571550,top-down,Sb2TeSe2,Sb2 Se2 Te1,AB2C2,Sb-Se-Te,3,mp-571550_top-down-relax,164,P-3m1,Sb|Se|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.7533,-0.9785,-1.7318,False,,-19.28755505,-3.8575110100000005,-17.29451562,-3.458903124,-3.8575110100000005,-3.458903124,0.0,0.0,0.07250169600000023,0.37224185533333287,False,4.15728357,4.157283833927814,27.164394,90.0,90.0,60.00000217965851,406.583722368302,
0.0,2dm-3938,mvc-7747,mvc-7747,top-down,BaCuWO5,Ba1 Cu1 O5 W1,ABCD5,Ba-Cu-O-W,4,mvc-7747_top-down-relax,99,P4mm,Ba|Cu|O|W,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-50.52704405,-6.31588050625,-41.94406382,-5.2430079775,-6.31588050625,-5.2430079775,-0.0447997,-0.0447997,,0.446134904375004,True,3.82269102,3.82269102,25.76711592,90.0,90.0,90.0,376.53400520338437,
1.1225999999999998,2dm-3939,mp-28671,mp-28671,top-down,ZrTe2Br5,Br5 Te2 Zr1,AB2C5,Br-Te-Zr,3,mp-28671_top-down-relax,10,P2/m,Br|Te|Zr,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.1225999999999998,-3.9122,-5.0348,False,False,-60.74175111,-3.796359444375,-51.72950746,-3.23309421625,-3.796359444375,-3.23309421625,-0.0,-0.0,0.12685781812499997,0,False,9.28376214,11.43505752,23.696412,90.0,90.0,90.0,2515.6194881772763,
0.0,2dm-3940,mp-621694,mp-621694,top-down,CdCN2,C1 Cd1 N2,ABC2,C-Cd-N,3,mp-621694_top-down-relax,156,P3m1,C|Cd|N,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-21.06604447,-5.2665111175,-18.51770172,-4.62942543,-5.2665111175,-4.62942543,2.0006168,2.0006168,0.07620109249999985,1.3369190516666665,False,3.67382234,3.6738225951044208,23.30262,90.0,90.0,60.00000229700427,272.3778117179011,
0.0,2dm-3941,mp-7597,mp-7597,top-down,NbSe2,Nb1 Se2,AB2,Nb-Se,2,mp-7597_top-down-relax,187,P-6m2,Nb|Se,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-19.59343101,-6.53114367,-17.13067541,-5.710225136666666,-6.53114367,-5.710225136666666,0.6910048,0.6910048,,0.00507505916666684,False,3.491454,3.4914541211181627,23.369992,90.0,90.0,60.000001147532345,246.71858447562573,
2.0542999999999996,2dm-3942,mp-625668,mp-625668,top-down,Mn(HO)2,H2 Mn1 O2,AB2C2,H-Mn-O,3,mp-625668_top-down-relax,156,P3m1,H|Mn|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.0542999999999996,-1.4728,-3.5271,True,False,-29.46900014,-5.893800027999999,-25.72421004,-5.1448420079999995,-5.893800027999999,-5.1448420079999995,4.9988401,4.9988401,0.05791663200000041,0.22574971249999898,True,3.59970678,3.5997067029411594,22.78086428,90.0,90.0,120.00000989770122,255.64366072370655,
0.0,2dm-3943,mp-567908,mp-567908,top-down,Lu4B3C4,B3 C4 Lu4,A3B4C4,B-C-Lu,3,mp-567908_top-down-relax,2,P-1,B|C|Lu,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-75.95089839,-6.9046271263636365,-70.05712821,-6.3688298372727274,-6.9046271263636365,-6.3688298372727274,3.66e-05,3.66e-05,,0.43798920749999937,False,3.502984791967918,3.5112736137592315,29.993741402377776,87.45186885944901,87.84379320301798,89.63891807596376,368.29147195013667,
3.7336,2dm-3944,mp-753575,mp-753575,top-down,BaCaI4,Ba1 Ca1 I4,ABC4,Ba-Ca-I,3,mp-753575_top-down-relax,10,P2/m,Ba|Ca|I,10,P2/m,2/m,monoclinic,spglib,-P 2y,3.7336,-0.9634,-4.697,True,False,-20.13759317,-3.356265528333333,-15.95143175,-2.6585719583333334,-3.356265528333333,-2.6585719583333334,0.0,0.0,0.08401556666666643,0.033464866875000165,False,4.7304961,8.365982865869547,23.798453456958157,90.24227267694474,90.0,90.0,941.8213091119522,
1.1327999999999996,2dm-3945,mp-997092,mp-997092,top-down,AuClO2,Au1 Cl1 O2,ABC2,Au-Cl-O,3,mp-997092_top-down-relax,17,P222_1,Au|Cl|O,17,P222_1,222,orthorhombic,spglib,P 2c 2,1.1327999999999996,-3.8704,-5.0032,True,,-30.35607488,-3.79450936,-23.45338272,-2.93167284,-3.79450936,-2.93167284,-0.0,-0.0,0.06705055124999992,0.006953851500000496,False,4.03054376,7.29785697,22.803907,90.0,90.0,90.0,670.7616884718,
0.0,2dm-3946,mp-7925,mp-7925,top-down,HoSb2,Ho1 Sb2,AB2,Ho-Sb,2,mp-7925_top-down-relax,21,C222,Ho|Sb,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-13.39551771,-4.46517257,-10.32452987,-3.4415099566666663,-4.46517257,-3.4415099566666663,1.2e-06,1.2e-06,0.08164107000000076,0.5535150383333338,False,3.32921316,3.467263339875432,24.927071,90.0,90.0,118.69143324180351,252.41037026286975,
0.7376,2dm-3947,mp-638749,mp-638749,top-down,Te3(PdBr)4,Br4 Pd4 Te3,A3B4C4,Br-Pd-Te,3,mp-638749_top-down-relax,2,P-1,Br|Pd|Te,2,P-1,-1,triclinic,spglib,-P 1,0.7376,-3.0333,-3.7709,False,False,-81.74590406,-3.715722911818182,-59.46209463,-2.7028224831818184,-3.715722911818182,-2.7028224831818184,-0.0,-0.0,0.08976746363636368,0,False,8.519088498032524,10.124868421498768,27.212374,90.0,90.0,82.95882067660891,2329.491980749865,
0.06770000000000032,2dm-3948,mp-765864,mp-765864,top-down,TiCo3O8,Co3 O8 Ti1,AB3C8,Co-O-Ti,3,mp-765864_top-down-relax,164,P-3m1,Co|O|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.06770000000000032,-5.7786,-5.8463,False,True,-74.83557605,-6.236298004166667,-63.68867742,-5.307389785,-6.236298004166667,-5.307389785,9.0019482,9.0019482,0.1963623658333331,0.2859829520833328,True,5.87637927,5.8763790768945166,21.95394765,90.0,90.0,59.999998969249496,656.5425433598074,
0.9313,2dm-3949,mvc-423,mvc-423,top-down,Nb2VZn2O8,Nb2 O8 V1 Zn2,AB2C2D8,Nb-O-V-Zn,4,mvc-423_top-down-relax,13,P2/c,Nb|O|V|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.9313,-0.2345,-1.1658,False,False,-191.9865213,-7.384096973076923,-163.92058625,-6.304637932692308,-7.384096973076923,-6.304637932692308,6.0085459,6.0085459,0.12258080423076922,0.10357277487179406,True,5.346027309966017,6.066428744957083,26.81211730758259,90.02705983335312,89.67375139559687,89.99981317231172,869.5374586614663,
0.0,2dm-3950,mp-8677,mp-8677,top-down,ZrTiTe4,Te4 Ti1 Zr1,ABC4,Te-Ti-Zr,3,mp-8677_top-down-relax,10,P2/m,Te|Ti|Zr,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-33.59423499,-5.599039165,-28.08703728,-4.68117288,-5.599039165,-4.68117288,-0.0005039,-0.0005039,0.11360119999999974,0.025295110000000953,False,3.85399974,6.746895295062194,23.632572305027622,89.6712085088306,90.0,90.0,614.4966165311072,
2.4132000000000002,2dm-3951,mp-7461,mp-7461,top-down,Hg2SO4,Hg2 O4 S1,AB2C4,Hg-O-S,3,mp-7461_top-down-relax,13,P2/c,Hg|O|S,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.4132000000000002,-3.7791,-6.1923,False,False,-61.10595949,-4.364711392142857,-48.1100391,-3.4364313642857143,-4.364711392142857,-3.4364313642857143,0.0,0.0,0.1945554592857146,0.00604883428571501,False,6.2211048784170995,8.580683910151834,24.70919605,90.0,90.0,94.41924347977525,1315.0883504096344,
1.3332,2dm-3952,mp-542623,mp-542623,top-down,Tl2SnS3,S3 Sn1 Tl2,AB2C3,S-Sn-Tl,3,mp-542623_top-down-relax,51,Pmma,S|Sn|Tl,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,1.3332,-0.5745,-1.9077,False,False,-46.80997071,-3.9008308925,-34.21242586,-2.8510354883333338,-3.9008308925,-2.8510354883333338,-0.0,-0.0,0.0574864724999995,0.02167107312499894,False,3.84228131,7.39018679,30.077709,90.0,90.0,90.0,854.0618581956807,
1.2577999999999996,2dm-3953,mp-555641,mp-555641,top-down,Nb2Te4Cl10O,Cl10 Nb2 O1 Te4,AB2C4D10,Cl-Nb-O-Te,4,mp-555641_top-down-relax,2,P-1,Cl|Nb|O|Te,2,P-1,-1,triclinic,spglib,-P 1,1.2577999999999996,-3.9397,-5.1975,True,False,-72.9453279,-4.29090164117647,-63.27047263,-3.721792507647059,-4.29090164117647,-3.721792507647059,-0.0,-0.0,,0.01579473020833877,False,8.498758481780039,11.180726466830345,24.808527,90.0,90.0,73.18231045834489,2256.5392312048616,
0.0,2dm-3954,mp-776354,mp-776354,top-down,Mn3SbO8,Mn3 O8 Sb1,AB3C8,Mn-O-Sb,3,mp-776354_top-down-relax,12,C2/m,Mn|O|Sb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-81.86054502,-6.821712085000001,-69.07212302,-5.756010251666667,-6.821712085000001,-5.756010251666667,9.9993083,9.9993083,0.0664479224999992,0.09462468163194426,True,6.0282313764238875,6.028231786844135,21.996277,90.0,90.0,60.93890835225818,698.7008792560702,
1.1814999999999998,2dm-3955,mp-558849,mp-558849,top-down,CdBiS2Cl,Bi1 Cd1 Cl1 S2,ABCD2,Bi-Cd-Cl-S,4,mp-558849_top-down-relax,26,Pmc2_1,Bi|Cd|Cl|S,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.1814999999999998,-2.5127,-3.6942,True,False,-34.79926578,-3.4799265779999997,-25.54115892,-2.554115892,-3.4799265779999997,-2.554115892,0.0,0.0,0.2542654929999997,0.1436691705000004,False,3.83905626,11.47826208,25.697285,90.0,90.0,90.0,1132.3686946691996,
1.1778999999999997,2dm-3956,mp-570321,mp-570321,top-down,InSb2Se4Br,Br1 In1 Sb2 Se4,ABC2D4,Br-In-Sb-Se,4,mp-570321_top-down-relax,11,P2_1/m,Br|In|Sb|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.1778999999999997,-2.2181,-3.396,False,False,-59.53195315,-3.720747071875,-49.58776012,-3.0992350075,-3.720747071875,-3.0992350075,-0.0,-0.0,,0.015173755069444628,False,4.0464292106048445,18.03794901102355,24.81305166303381,91.99698877250653,89.9447277877191,90.01862343991391,1809.9860042301589,
3.156,2dm-3957,mvc-8123,mvc-8123,top-down,Ti2ZnO5,O5 Ti2 Zn1,AB2C5,O-Ti-Zn,3,mvc-8123_top-down-relax,59,Pmmn,O|Ti|Zn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,3.156,-2.531,-5.687,False,False,-121.78241409,-7.611400880625,-104.20670465,-6.512919040625,-7.611400880625,-6.512919040625,-0.0,-0.0,0.24885210749999942,0.2594200246875005,False,3.65590089,11.97989914,26.991729,90.0,90.0,90.0,1182.1654983907695,
0.5163000000000002,2dm-3958,mp-867590,mp-867590,top-down,LiCu2F5,Cu2 F5 Li1,AB2C5,Cu-F-Li,3,mp-867590_top-down-relax,11,P2_1/m,Cu|F|Li,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.5163000000000002,-5.3267,-5.843,False,False,-67.34530272,-4.20908142,-43.9116959,-2.74448099375,-4.20908142,-2.74448099375,3.9786574,3.9786574,0.02938994562500019,0.09852066125000025,False,3.14119567,9.64231568,26.239042,90.0,90.0,90.0,794.7386066081343,
2.5046,2dm-3959,mp-561703,mp-561703,top-down,AuCClO,Au1 C1 Cl1 O1,ABCD,Au-C-Cl-O,4,mp-561703_top-down-relax,59,Pmmn,Au|C|Cl|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.5046,-1.9947,-4.4993,False,False,-42.05060444,-5.256325555,-36.76935988,-4.596169985,-5.256325555,-4.596169985,0.0,0.0,0.031397609999999965,0.16276450750000127,False,4.12278593,5.09103428,26.584543,90.0,90.0,90.0,557.9894729140458,
3.1392,2dm-3960,mp-558571,mp-558571,top-down,Sc2Te5O13,O13 Sc2 Te5,A2B5C13,O-Sc-Te,3,mp-558571_p0_top-down-relax,1,P1,O|Sc|Te,1,P1,1,triclinic,spglib,P 1,3.1392,-0.839,-3.9782,False,False,-124.96277301,-6.2481386505000005,-111.74761233,-5.5873806165,-6.2481386505000005,-5.5873806165,0.0,0.0,,0.05060031424999867,False,6.601815497413242,8.732707503415437,24.847700280082194,87.83771795613788,90.15667758009862,72.82139079871064,1367.4874957616225,
0.0,2dm-3961,mp-554027,mp-554027,top-down,Y7C3I6O,C3 I6 O1 Y7,AB3C6D7,C-I-O-Y,4,mp-554027_top-down-relax,51,Pmma,C|I|O|Y,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-217.37943444,-6.393512777647059,-192.07599159,-5.649293870294118,-6.393512777647059,-5.649293870294118,1e-06,1e-06,0.03172750117647016,0,False,3.8533518,22.48684005,28.43474905,90.0,90.0,90.0,2463.8626335084086,
1.0128,2dm-3962,mp-572465,mp-572465,top-down,CrCu(PS3)2,Cr1 Cu1 P2 S6,ABC2D6,Cr-Cu-P-S,4,mp-572465_top-down-relax,4,P2_1,Cr|Cu|P|S,4,P2_1,2,monoclinic,spglib,P 2yb,1.0128,-2.1396,-3.1524,False,False,-105.67053906,-5.283526953,-93.17402053,-4.6587010265,-5.283526953,-4.6587010265,6.0173612,6.0173612,,0.00036534364062390523,False,5.966607810000653,10.345676010001169,23.347377,90.0,90.0,89.99994596071923,1441.2006923159977,
2.4001,2dm-3963,mp-29251,mp-29251,top-down,Te6Br2O11,Br2 O11 Te6,A2B6C11,Br-O-Te,3,mp-29251_top-down-relax,51,Pmma,Br|O|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.4001,-1.1251,-3.5252,False,,-186.89977575,-4.91841515131579,-168.15823849,-4.425216802368421,-4.91841515131579,-4.425216802368421,-0.0,-0.0,0.13742334999999972,0.023269788585525752,False,6.81267715,15.68428692,24.023197,90.0,90.0,90.0,2566.9262401865626,
0.0,2dm-3964,mvc-10741,mvc-10741,top-down,BaTl(SnO3)2,Ba1 O6 Sn2 Tl1,ABC2D6,Ba-O-Sn-Tl,4,mvc-10741_p1_top-down-relax,59,Pmmn,Ba|O|Sn|Tl,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-108.79534205,-5.4397671025,-88.38764386,-4.419382193,-5.4397671025,-4.419382193,1.3995066,1.3995066,0.008492402000000787,0.4769008806250019,False,3.8715645626302213,3.902264110410341,60.406033,90.0,90.0,90.0020731737119,912.6063387777299,
3.1697000000000006,2dm-3965,mp-764241,mp-764241,top-down,VOF3,F3 O1 V1,ABC3,F-O-V,3,mp-764241_top-down-relax,29,Pca2_1,F|O|V,29,Pca2_1,mm2,orthorhombic,spglib,P 2c -2ac,3.1697000000000006,-5.1463,-8.316,True,False,-117.51843479,-5.8759217395,-94.88761709,-4.7443808545,-5.8759217395,-4.7443808545,-0.0,-0.0,0.030370312999999705,0.03473473399999971,True,7.31183954,8.19032652,22.993871,90.0,90.0,90.0,1377.01908231293,
1.9006000000000003,2dm-3966,mp-567471,mp-567471,top-down,HgI2,Hg1 I2,AB2,Hg-I,2,mp-567471_top-down-relax,115,P-4m2,Hg|I,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,1.9006000000000003,-2.7278,-4.6284,False,False,-17.07890712,-1.42324226,-6.0269918,-0.5022493166666667,-1.42324226,-0.5022493166666667,0.0,0.0,,0.006417396041666468,False,8.83166487,8.83166487,26.753903,90.0,90.0,90.0,2086.7590694397686,
0.0,2dm-3967,mp-542644,mp-542644,top-down,Zn2In2S5,In2 S5 Zn2,A2B2C5,In-S-Zn,3,mp-542644_top-down-relax,156,P3m1,In|S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-33.7241146,-3.7471238444444444,-24.38022106,-2.708913451111111,-3.7471238444444444,-2.708913451111111,-6.46e-05,-6.46e-05,,0.10280344208333236,False,3.90105553,3.9010553772832477,32.643531,90.0,90.0,60.00000709990073,430.22143060163313,
2.3691,2dm-3968,mp-37036,mp-37036,top-down,Bi2O3,Bi2 O3,A2B3,Bi-O,2,mp-37036_top-down-relax,6,Pm,Bi|O,6,Pm,m,monoclinic,spglib,P -2y,2.3691,-0.868,-3.2371,False,False,-27.95002064,-5.590004128,-22.64554487,-4.529108974,-5.590004128,-4.529108974,-0.0,-0.0,0.18155084800000054,0.16287245949999907,False,3.706102152101332,5.479640465782257,21.90688774966778,89.49609101474607,89.99948442254123,89.99677637405229,444.8702209567042,
3.9699,2dm-3969,mp-766348,mp-766348,top-down,BaCaI4,Ba1 Ca1 I4,ABC4,Ba-Ca-I,3,mp-766348_top-down-relax,18,P2_12_12,Ba|Ca|I,18,P2_12_12,222,orthorhombic,spglib,P 2 2ab,3.9699,-0.1388,-4.1087,True,False,-38.97424908,-3.24785409,-30.64945175,-2.5541209791666666,-3.24785409,-2.5541209791666666,-0.0,-0.0,0.16423535166666703,0.14187630520833316,False,7.01694468,8.05098302,28.74679543,90.0,90.0,90.0,1624.0014092977815,
2.4914,2dm-3970,mp-641441,mp-641441,top-down,PbWO4,O4 Pb1 W1,ABC4,O-Pb-W,3,mp-641441_top-down-relax,53,Pmna,O|Pb|W,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,2.4914,-0.3334,-2.8248,False,False,-159.55567416,-6.64815309,-137.17411691,-5.715588204583334,-6.64815309,-5.715588204583334,-0.0,-0.0,0.10384912166666638,0.28506542000000223,True,5.54037782,7.96059632,25.534593,90.0,90.0,90.0,1126.1958520526837,
2.8982,2dm-3971,mp-561465,mp-561465,top-down,TlSbO3,O3 Sb1 Tl1,ABC3,O-Sb-Tl,3,mp-561465_top-down-relax,149,P312,O|Sb|Tl,149,P312,32,trigonal,spglib,P 3 2,2.8982,-0.2016,-3.0998,False,False,-54.32749273,-5.432749273000001,-45.63993913,-4.563993913,-5.432749273000001,-4.563993913,-0.0,-0.0,0.19278308649999953,0.13479248899999874,False,5.35577393,5.355774376420484,26.24516219,90.0,90.0,120.0000032504185,651.9651602524407,
1.2074000000000003,2dm-3972,mp-551826,mp-551826,top-down,NbTlBr4O,Br4 Nb1 O1 Tl1,ABCD4,Br-Nb-O-Tl,4,mp-551826_top-down-relax,25,Pmm2,Br|Nb|O|Tl,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,1.2074000000000003,-3.5295,-4.7369,False,False,-32.57042497,-4.652917852857143,-26.89515281,-3.842164687142857,-4.652917852857143,-3.842164687142857,0.0,0.0,0.08338524142857118,0,False,4.00992281,7.698798979019454,23.69096450419624,89.74725415918175,90.0,90.0,731.3706182794857,
1.4623,2dm-3973,mp-556541,mp-556541,top-down,InSb2S4Cl,Cl1 In1 S4 Sb2,ABC2D4,Cl-In-S-Sb,4,mp-556541_top-down-relax,11,P2_1/m,Cl|In|S|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.4623,-2.0076,-3.4699,False,False,-65.61385734,-4.10086608375,-57.59317807,-3.599573629375,-4.10086608375,-3.599573629375,0.0,0.0,,0.01885817427083225,False,3.8716963621579685,17.817535721711838,23.48638561815018,92.0007279400297,89.9944091463098,89.99631681916598,1619.1991938152692,
0.0,2dm-3974,mp-540724,mp-540724,top-down,Fe4Cu2S7,Cu2 Fe4 S7,A2B4C7,Cu-Fe-S,3,mp-540724_p1_top-down-relax,51,Pmma,Cu|Fe|S,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-147.44597751,-5.670999135000001,-110.61935748,-4.2545906723076925,-5.670999135000001,-4.2545906723076925,0.0,0.0,0.03824074653846132,0.21476151192307746,False,5.10981228,8.27626654,28.863737,90.0,90.0,90.0,1220.6522983442035,
2.4814000000000007,2dm-3975,mp-565201,mp-565201,top-down,FeWClO4,Cl1 Fe1 O4 W1,ABCD4,Cl-Fe-O-W,4,mp-565201_top-down-relax,129,P4/nmm,Cl|Fe|O|W,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.4814000000000007,-4.1537,-6.6351,True,False,-91.07283568,-6.505202548571428,-75.88330622,-5.420236158571428,-6.505202548571428,-5.420236158571428,10.0099496,10.0099496,0.1126128185714288,0.08470521500000494,True,6.78929332,6.78929332,27.522495,90.0,90.0,90.0,1268.6357499500505,
4.2462,2dm-3976,mp-558672,mp-558672,top-down,Si3Bi2O9,Bi2 O9 Si3,A2B3C9,Bi-O-Si,3,mp-558672_top-down-relax,174,P-6,Bi|O|Si,174,P-6,-6,hexagonal,spglib,P -6,4.2462,0.1264,-4.1198,False,False,-98.28408273,-7.0202916235714286,-89.113348,-6.365239142857143,-7.0202916235714286,-6.365239142857143,0.0,0.0,0.2511114828571426,0.1584473401785722,False,7.02873536,7.028735470449019,24.32568376,90.0,90.0,119.9999994927982,1040.758774652034,
1.7502,2dm-3977,mp-938,mp-938,top-down,GeTe,Ge1 Te1,AB,Ge-Te,2,mp-938_top-down-relax,156,P3m1,Ge|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.7502,-1.7382,-3.4884,False,False,-7.76383923,-3.881919615,-4.82422066,-2.41211033,-3.881919615,-2.41211033,0.0,0.0,0.23062521499999988,0.07561663999999979,False,3.94557923,3.9455797643918182,21.93555489,90.0,90.0,60.000004396499975,295.7337376678055,
2.3061999999999996,2dm-3978,mp-989193,mp-989193,top-down,SnBrF,Br1 F1 Sn1,ABC,Br-F-Sn,3,mp-989193_top-down-relax,129,P4/nmm,Br|F|Sn,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.3061999999999996,-1.1428,-3.449,False,False,-24.06076912,-4.010128186666667,-17.52253787,-2.9204229783333333,-4.010128186666667,-2.9204229783333333,-0.0,-0.0,0.06526007999999983,0.028138040666672914,False,4.01710375,4.01710375,25.94460435,90.0,90.0,90.0,418.6712596027289,
3.1799999999999997,2dm-3979,mp-756654,mp-756654,top-down,SbOF,F1 O1 Sb1,ABC,F-O-Sb,3,mp-756654_top-down-relax,31,Pmn2_1,F|O|Sb,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,3.1799999999999997,-0.87,-4.05,False,False,-32.35388663,-5.392314438333333,-28.65354496,-4.775590826666667,-5.392314438333333,-4.775590826666667,-0.0,-0.0,0.05386343166666663,0.08666430770833422,False,3.52984129,4.03252145,24.059527,90.0,90.0,90.0,342.46717409349816,
2.773,2dm-3980,mp-674350,mp-674350,top-down,TiPb9O11,O11 Pb9 Ti1,AB9C11,O-Pb-Ti,3,mp-674350_top-down-relax,75,P4,O|Pb|Ti,75,P4,4,tetragonal,spglib,P 4,2.773,-0.1326,-2.9056,False,False,-124.06808819,-5.908004199523809,-97.82221471,-4.658200700476191,-5.908004199523809,-4.658200700476191,0.0,0.0,0.08188501380952307,0.05920800904761858,False,8.96281621256673,8.963417364025897,22.939478,90.0,90.0,90.00636357133804,1842.899441546584,
0.0,2dm-3981,mp-3037,mp-3037,top-down,UTeO,O1 Te1 U1,ABC,O-Te-U,3,mp-3037_top-down-relax,129,P4/nmm,O|Te|U,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-50.900216,-8.483369333333334,-45.74681194,-7.624468656666667,-8.483369333333334,-7.624468656666667,4.002391,4.002391,0.06992331000000007,0,False,3.8688252,3.8688252,25.634685,90.0,90.0,90.0,383.69505419609953,
0.0,2dm-3982,mvc-1214,mvc-1214,top-down,Ba2Ti3O7,Ba2 O7 Ti3,A2B3C7,Ba-O-Ti,3,mvc-1214_top-down-relax,25,Pmm2,Ba|O|Ti,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-94.73340399,-7.8944503325,-84.33409506,-7.027841254999999,-7.8944503325,-7.027841254999999,0.5963164,0.5963164,0.01135002666666729,0.2791914908333233,False,3.9345752956516447,3.995921530851531,28.149419,90.0,90.0,89.99047021361783,442.57231325162314,
0.9501000000000001,2dm-3983,mp-675543,mp-675543,top-down,Bi2PbSe4,Bi2 Pb1 Se4,AB2C4,Bi-Pb-Se,3,mp-675543_top-down-relax,164,P-3m1,Bi|Pb|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9501000000000001,-0.795,-1.7451,False,False,-28.49934268,-4.071334668571429,-22.03858657,-3.1483695099999998,-4.071334668571429,-3.1483695099999998,-0.0,-0.0,0.05394444285714295,0.002625059999999735,False,4.22066838,4.220667417905234,30.76593735,90.0,90.0,60.00000014033335,474.63870037460055,
2.4063,2dm-3984,mp-557250,mp-557250,top-down,HgINO3,Hg1 I1 N1 O3,ABCD3,Hg-I-N-O,4,mp-557250_top-down-relax,26,Pmc2_1,Hg|I|N|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,2.4063,-2.3724,-4.7787,True,False,-53.90824354,-4.492353628333333,-45.01651214,-3.751376011666667,-4.492353628333333,-3.751376011666667,0.0,0.0,0.05377383250000012,0,False,5.37085174,7.11500602,23.713363,90.0,90.0,90.0,906.1739752684994,
0.0,2dm-3985,mp-541937,mp-541937,top-down,Zn(InS2)2,In2 S4 Zn1,AB2C4,In-S-Zn,3,mp-541937_top-down-relax,156,P3m1,In|S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-27.08938467,-3.869912095714286,-20.07414243,-2.8677346328571427,-3.869912095714286,-2.8677346328571427,-0.0,-0.0,,0.07744411982142907,False,3.9127112,3.9127104900553027,29.538885,90.0,90.0,60.00000228316341,391.6338733454011,
1.9854,2dm-3986,mp-755121,mp-755121,top-down,TiBi2O5,Bi2 O5 Ti1,AB2C5,Bi-O-Ti,3,mp-755121_top-down-relax,59,Pmmn,Bi|O|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.9854,-1.9048,-3.8902,False,False,-108.81359688,-6.800849805,-92.9903418,-5.8118963625,-6.800849805,-5.8118963625,0.0,0.0,0.1569820343749999,0.1920432450000007,False,4.00352893,10.26390312,24.61837,90.0,90.0,90.0,1011.6139506342761,
3.0785,2dm-3987,mp-557829,mp-557829,top-down,Lu2Te5O13,Lu2 O13 Te5,A2B5C13,Lu-O-Te,3,mp-557829_p0_top-down-relax,1,P1,Lu|O|Te,1,P1,1,triclinic,spglib,P 1,3.0785,-0.9753,-4.0538,False,False,-122.87196452,-6.143598226,-110.0566497,-5.502832485,-6.143598226,-5.502832485,0.0,0.0,,0.04917091856249911,False,6.880869424305254,8.629720982956545,24.841430158154903,88.01260568411047,91.4224554444959,75.11370435153968,1423.8495730321376,
3.1845,2dm-3988,mp-555052,mp-555052,top-down,MnSb2F12,F12 Mn1 Sb2,AB2C12,F-Mn-Sb,3,mp-555052_top-down-relax,2,P-1,F|Mn|Sb,2,P-1,-1,triclinic,spglib,-P 1,3.1845,-3.6497,-6.8342,False,False,-73.88826537,-4.925884358,-58.85697591,-3.9237983940000003,-4.925884358,-3.9237983940000003,5.000785,5.000785,0.029788187999999494,0,True,5.1644760106172,5.511941613685638,27.452224,90.0,90.0,62.62160551916527,693.9304152953465,
0.0,2dm-3989,mvc-3842,mvc-3842,top-down,Zn2Ag2O5,Ag2 O5 Zn2,A2B2C5,Ag-O-Zn,3,mvc-3842_top-down-relax,26,Pmc2_1,Ag|O|Zn,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-72.73749776,-4.040972097777778,-49.75003379,-2.7638907661111114,-4.040972097777778,-2.7638907661111114,-0.0300305,-0.0300305,0.05437402499999955,0.23886703884259308,False,3.6567420454627886,6.315633836239194,29.044468,90.0,90.0,90.00300605431188,670.7716416859564,
1.4588999999999999,2dm-3990,mp-773510,mp-773510,top-down,TiV2CrO10,Cr1 O10 Ti1 V2,ABC2D10,Cr-O-Ti-V,4,mp-773510_top-down-relax,115,P-4m2,Cr|O|Ti|V,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,1.4588999999999999,-4.9143,-6.3732,True,False,-104.5834788,-7.4702484857142855,-90.22304788,-6.444503419999999,-7.4702484857142855,-6.444503419999999,7.2e-06,7.2e-06,0.07715953642857176,0.10121668633928493,True,6.60244109,6.60244109,22.26315606,90.0,90.0,90.0,970.5005826906446,
3.0639000000000003,2dm-3991,mp-558571,mp-558571,top-down,Sc2Te5O13,O13 Sc2 Te5,A2B5C13,O-Sc-Te,3,mp-558571_p1_top-down-relax,2,P-1,O|Sc|Te,2,P-1,-1,triclinic,spglib,-P 1,3.0639000000000003,0.7537,-2.3102,False,False,-251.38866237,-6.28471655925,-227.12160039,-5.67804000975,-6.28471655925,-5.67804000975,0.0,0.0,,0.014022405499999557,False,6.627228232735006,8.603271499424675,30.94171,90.0,90.0,73.62759638972301,1692.6304427566402,
1.3631000000000002,2dm-3992,mvc-5732,mvc-5732,top-down,Mg(SbO2)2,Mg1 O4 Sb2,AB2C4,Mg-O-Sb,3,mvc-5732_top-down-relax,26,Pmc2_1,Mg|O|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.3631000000000002,-1.1296,-2.4927,False,False,-79.59998051,-5.685712893571428,-70.37648817,-5.0268920121428575,-5.685712893571428,-5.0268920121428575,0.0,0.0,0.09059032107142784,0.3260905057142862,False,3.0659287504386397,9.595501674828858,24.237914277950516,90.00473709823922,89.99232665063359,89.97607806897494,713.0581458022857,
9.999999999976694e-05,2dm-3993,mp-48,mp-48,top-down,C,C1,A,C,1,mp-48_top-down-relax,191,P6/mmm,C,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,9.999999999976694e-05,-2.9754,-2.9755,True,False,-18.44060247,-9.220301235,-18.46495462,-9.23247731,-9.220301235,-9.23247731,-0.0,-0.0,0.06700663500000026,0.0021296299999988832,False,2.46495455,2.464955066423386,19.99672917,90.0,90.0,120.00000635540542,105.22222753072583,
0.0,2dm-3994,mp-605860,mp-605860,top-down,Ba2LiN,Ba2 Li1 N1,ABC2,Ba-Li-N,3,mp-605860_top-down-relax,115,P-4m2,Ba|Li|N,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-57.56922671,-3.598076669375,-44.88490124,-2.8053063275,-3.598076669375,-2.8053063275,2.7315699,2.7315699,0.22687963312500026,0.24705364979166688,False,8.17984935,8.17984935,26.784964,90.0,90.0,90.0,1792.1802106285327,
4.1042000000000005,2dm-3995,mp-775687,mp-775687,top-down,Li3Fe2F9,F9 Fe2 Li3,A2B3C9,F-Fe-Li,3,mp-775687_top-down-relax,174,P-6,F|Fe|Li,174,P-6,-6,hexagonal,spglib,P -6,4.1042000000000005,-2.1667,-6.2709,True,False,-70.0136717,-5.00097655,-54.30504923,-3.878932087857143,-5.00097655,-3.878932087857143,9.9996501,9.9996501,0.08769193321428537,0.11092655809524032,True,5.2994939471292515,5.30005964151823,26.797021,90.0,90.0,120.00973636552149,651.762979203655,
2.9741,2dm-3996,mp-626566,mp-626566,top-down,Ti3H2O7,H2 O7 Ti3,A2B3C7,H-O-Ti,3,mp-626566_top-down-relax,1,P1,H|O|Ti,1,P1,1,triclinic,spglib,P 1,2.9741,-1.213,-4.1871,False,False,-189.06317381,-7.877632242083333,-171.6162937,-7.150678904166667,-7.877632242083333,-7.150678904166667,0.0,0.0,0.055681551666666884,0.09282610124999913,False,3.7423701759308723,9.435579156278246,27.635821601183235,90.95481208778156,91.29307389964906,89.840937800618,975.4735955352825,
1.0546999999999995,2dm-3997,mp-771247,mp-771247,top-down,CoTeO4,Co1 O4 Te1,ABC4,Co-O-Te,3,mp-771247_top-down-relax,10,P2/m,Co|O|Te,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.0546999999999995,-3.8978,-4.9525,True,False,-33.64849482,-5.60808247,-28.84198014,-4.80699669,-5.60808247,-4.80699669,2.9989766,2.9989766,,0.029202426388889258,True,3.0926168700546777,5.4701432600349,22.186584,90.0,90.0,90.00054537210592,375.331713414606,
0.06479999999999997,2dm-3998,mp-753614,mp-753614,top-down,Fe(PS3)2,Fe1 P2 S6,AB2C6,Fe-P-S,3,mp-753614_top-down-relax,5,C2,Fe|P|S,5,C2,2,monoclinic,spglib,C 2y,0.06479999999999997,-3.271,-3.3358,False,False,-45.47689249,-5.0529880544444445,-42.22864995,-4.692072216666666,-5.0529880544444445,-4.692072216666666,1.9263368,1.9263368,0.06773741333333394,0.1266932990277745,False,5.796684594788258,5.79668486518133,23.127066,90.0,90.0,120.18442232239748,671.7388293682432,
1.2469999999999999,2dm-3999,mp-580748,mp-580748,top-down,Re3Se4Cl,Cl1 Re3 Se4,AB3C4,Cl-Re-Se,3,mp-580748_top-down-relax,2,P-1,Cl|Re|Se,2,P-1,-1,triclinic,spglib,-P 1,1.2469999999999999,-2.3169,-3.5639,False,False,-114.0105083,-7.12565676875,-98.92844975,-6.183028109375,-7.12565676875,-6.183028109375,0.0,0.0,0.06735011124999968,0,False,6.67490496275685,6.707188774381715,28.041333,90.0,90.0,93.88764216151436,1252.5174227268665,
0.0,2dm-4000,mvc-8219,mvc-8219,top-down,ZnBi2O5,Bi2 O5 Zn1,AB2C5,Bi-O-Zn,3,mvc-8219_top-down-relax,51,Pmma,Bi|O|Zn,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-81.1192,-5.06995,-63.30341951,-3.956463719375,-5.06995,-3.956463719375,-1.8e-06,-1.8e-06,,0.2639824956249992,False,4.00625542,12.13054887,25.300532,90.0,90.0,90.0,1229.557206274761,
0.0,2dm-4001,mp-608823,mp-608823,top-down,Ga2Fe2S5,Fe2 Ga2 S5,A2B2C5,Fe-Ga-S,3,mp-608823_top-down-relax,164,P-3m1,Fe|Ga|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-47.37928157,-5.264364618888889,-36.82301988,-4.091446653333333,-5.264364618888889,-4.091446653333333,7.4987354,7.4987354,0.027715026666667697,0.1793613605555553,False,3.60866603,3.6086660300298767,32.011905,90.0,90.0,59.9999909251925,361.0235182655733,
1.1309999999999998,2dm-4002,mp-541435,mp-541435,top-down,Sb2WO6,O6 Sb2 W1,AB2C6,O-Sb-W,3,mp-541435_top-down-relax,14,P2_1/c,O|Sb|W,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.1309999999999998,-2.1568,-3.2878,False,False,-118.84592033,-6.6025511294444446,-107.65153622,-5.980640901111111,-6.6025511294444446,-5.980640901111111,-0.0,-0.0,0.1116682649999996,0.045462249166670965,True,4.86296670204874,5.613386735122744,28.245424812233985,88.97040037993973,89.98539077781493,89.99879487645242,770.9109816214428,
2.3885999999999994,2dm-4003,mp-566857,mp-566857,top-down,VTeO4,O4 Te1 V1,ABC4,O-Te-V,3,mp-566857_top-down-relax,14,P2_1/c,O|Te|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.3885999999999994,-2.6234,-5.012,False,False,-155.57374581,-6.48223940875,-135.49302619,-5.645542757916666,-6.48223940875,-5.645542757916666,4.0018531,4.0018531,,0.11003640750000176,True,5.482605991072474,13.51368696,26.262854640093945,90.0,90.56996120638757,90.0,1945.724431464598,
0.0,2dm-4004,mp-647604,mp-647604,top-down,PuIO,I1 O1 Pu1,ABC,I-O-Pu,3,mp-647604_top-down-relax,129,P4/nmm,I|O|Pu,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-50.95811265,-8.493018775,-45.14457599,-7.524095998333333,-8.493018775,-7.524095998333333,-0.2112097,-0.2112097,0.7660101033333344,0.5989401627777848,False,3.93908275,3.93908275,25.94743206,90.0,90.0,90.0,402.61003193481525,
3.4149000000000003,2dm-4005,mp-753445,mp-753445,top-down,Sb4O5F2,F2 O5 Sb4,A2B4C5,F-O-Sb,3,mp-753445_top-down-relax,14,P2_1/c,F|O|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.4149000000000003,-1.0012,-4.4161,False,False,-124.20245023,-5.645565919545454,-110.61920858,-5.028145844545455,-5.645565919545454,-5.028145844545455,0.0,0.0,,0.05097423261363687,False,5.21485798,13.35795288,25.53076,90.0,90.0,90.0,1778.4683291884987,
1.4247999999999998,2dm-4006,mp-572758,mp-572758,top-down,ReS2,Re1 S2,AB2,Re-S,2,mp-572758_top-down-relax,2,P-1,Re|S,2,P-1,-1,triclinic,spglib,-P 1,1.4247999999999998,-1.7037,-3.1285,True,False,-89.6388891,-7.469907425,-81.24681861,-6.7705682175,-7.469907425,-6.7705682175,0.0,0.0,0.07154619624999992,0,False,6.421553002027593,6.519646628181166,23.6042054197199,89.99560787813869,89.99925413014189,61.108258432526384,865.2201323044947,
0.4659,2dm-4007,mp-19607,mp-19607,top-down,K(MoO3)3,K1 Mo3 O9,AB3C9,K-Mo-O,3,mp-19607_top-down-relax,10,P2/m,K|Mo|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.4659,-1.7868,-2.2527,False,False,-175.49941636,-6.749977552307692,-152.08722126,-5.849508510000001,-6.749977552307692,-5.849508510000001,-0.0041292,-0.0041292,,0.08947941601648424,True,6.54382931,7.87655371,29.146946,90.0,90.0,90.0,1502.3158795221914,
2.9322,2dm-4008,mp-626547,mp-626547,top-down,Ti3H2O7,H2 O7 Ti3,A2B3C7,H-O-Ti,3,mp-626547_top-down-relax,2,P-1,H|O|Ti,2,P-1,-1,triclinic,spglib,-P 1,2.9322,-1.2684,-4.2006,False,False,-189.06952619,-7.877896924583333,-171.61612879,-7.150672032916667,-7.877896924583333,-7.150672032916667,-0.0,-0.0,0.02286412041666619,0.09256141874999813,False,3.7560441864308314,9.443569824810533,28.665590501158565,89.56286122018963,89.85293532119472,89.80341471956538,1016.7429807903947,
5.3366,2dm-4009,mp-570922,mp-570922,top-down,MgCl2,Cl2 Mg1,AB2,Cl-Mg,2,mp-570922_top-down-relax,115,P-4m2,Cl|Mg,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,5.3366,-1.0041,-6.3407,False,False,-10.60792787,-3.5359759566666664,-8.22110554,-2.7403685133333333,-3.5359759566666664,-2.7403685133333333,0.0,0.0,0.07396161999999995,0.08570197666666735,False,3.86920442,3.86920442,22.656191,90.0,90.0,90.0,339.1800092798273,
2.7735999999999996,2dm-4010,mp-25497,mp-25497,top-down,KCrClO3,Cl1 Cr1 K1 O3,ABCD3,Cl-Cr-K-O,4,mp-25497_top-down-relax,14,P2_1/c,Cl|Cr|K|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.7735999999999996,-2.8668,-5.6404,False,False,-133.95241346,-5.581350560833333,-111.42208605,-4.64258691875,-5.581350560833333,-4.64258691875,1.5e-06,1.5e-06,0.04775163458333331,0.09705986526041332,True,7.14619205,7.72743604,27.404686,90.0,90.0,90.0,1513.3344997715155,
4.3385,2dm-4011,mvc-6067,mvc-6067,top-down,TaF5,F5 Ta1,AB5,F-Ta,2,mvc-6067_top-down-relax,51,Pmma,F|Ta,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,4.3385,-3.8985,-8.237,True,False,-77.97309886,-6.497758238333333,-65.84439917,-5.487033264166667,-6.497758238333333,-5.487033264166667,-0.0,-0.0,0.03382297333333284,0.2577687933333337,False,3.63149449,8.36041571,23.5587701,90.0,90.0,90.0,715.2631917096686,
2.5717999999999996,2dm-4012,mp-644222,mp-644222,top-down,CdHClO,Cd1 Cl1 H1 O1,ABCD,Cd-Cl-H-O,4,mp-644222_top-down-relax,156,P3m1,Cd|Cl|H|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.5717999999999996,-2.168,-4.7398,True,False,-15.2178935,-3.804473375,-12.10193609,-3.0254840225,-3.804473375,-3.0254840225,0.0,0.0,0.13052949624999988,0.05729366312499984,False,3.6695299,3.6695295247108675,23.514731,90.0,90.0,120.00000338312165,274.2151523120118,
0.29510000000000014,2dm-4013,mvc-11309,mvc-11309,top-down,Cr2S5,Cr2 S5,A2B5,Cr-S,2,mvc-11309_top-down-relax,59,Pmmn,Cr|S,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.29510000000000014,-3.4006,-3.6957,False,False,-82.77208357,-5.912291683571429,-72.60275203,-5.185910859285714,-5.912291683571429,-5.185910859285714,-2e-07,-2e-07,,0.14826619870535485,False,4.21519277,13.551546318963775,25.36360768499047,89.95848628314512,90.0,90.0,1448.8292577282707,
0.21509999999999962,2dm-4014,mp-765923,mp-765923,top-down,Mn2F7,F7 Mn2,A2B7,F-Mn,2,mp-765923_top-down-relax,13,P2/c,F|Mn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.21509999999999962,-7.2842,-7.4993,True,False,-95.16715563,-5.2870642016666665,-71.8127458,-3.989596988888889,-5.2870642016666665,-3.989596988888889,13.9987162,13.9987162,0.04154097499999976,0.052152248935185774,True,5.131129561986892,9.869667500647562,23.31022974,90.0,90.0,101.4166776280486,1157.1316698306623,
2.7498000000000005,2dm-4015,mp-777150,mp-777150,top-down,VOF3,F3 O1 V1,ABC3,F-O-V,3,mp-777150_top-down-relax,1,P1,F|O|V,1,P1,1,triclinic,spglib,P 1,2.7498000000000005,-5.603,-8.3528,False,False,-117.58438341,-5.8792191705,-95.01441327,-4.7507206635,-5.8792191705,-4.7507206635,-0.0,-0.0,,0.031437302999999694,True,5.543471012130352,10.549699301564628,23.326209,90.0,90.0,87.94798295351707,1363.2874463031774,
0.0,2dm-4016,mvc-845,mvc-845,top-down,Sr2CrCu2O7,Cr1 Cu2 O7 Sr2,AB2C2D7,Cr-Cu-O-Sr,4,mvc-845_top-down-relax,26,Pmc2_1,Cr|Cu|O|Sr,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-142.61740549,-5.942391895416667,-113.86402357,-4.744334315416666,-5.942391895416667,-4.744334315416666,3.985783,3.985783,0.026016785000000375,0.2176535433333333,True,5.134773011760049,5.279817538727019,29.486778,90.0,90.0,89.99458391595009,799.4061450647422,
0.0,2dm-4017,mp-3532,mp-3532,top-down,CrAgSe2,Ag1 Cr1 Se2,ABC2,Ag-Cr-Se,3,mp-3532_top-down-relax,156,P3m1,Ag|Cr|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-19.92592499,-4.9814812475,-14.81421504,-3.70355376,-4.9814812475,-3.70355376,2.2748275,2.2748275,0.2842915100000001,0.23767947049999893,False,3.40123194,3.4012317631549904,26.88408252,90.0,90.0,59.99999828003904,269.338426679325,
2.5377,2dm-4018,mp-755231,mp-755231,top-down,LiTeO3,Li1 O3 Te1,ABC3,Li-O-Te,3,mp-755231_top-down-relax,3,P2,Li|O|Te,3,P2,2,monoclinic,spglib,P 2y,2.5377,-1.824,-4.3617,False,False,-51.93608039,-5.193608039,-46.47766959,-4.647766959,-5.193608039,-4.647766959,0.0,0.0,0.19694366949999953,0.1838270286250001,False,5.194824215459035,5.071287500239866,23.769551,90.0,90.0,81.5047291827933,619.325097819652,
1.4939999999999998,2dm-4019,mp-32543,mp-32543,top-down,H2WO4,H2 O4 W1,AB2C4,H-O-W,3,mp-32543_top-down-relax,31,Pmn2_1,H|O|W,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.4939999999999998,-2.9158,-4.4098,True,False,-88.40863085,-6.314902203571428,-80.74469619,-5.767478299285714,-6.314902203571428,-5.767478299285714,0.0,0.0,0.10948644999999946,0.10356392964285721,True,5.30884773,5.34731016,25.41158497,90.0,90.0,90.0,721.385482045077,
0.0,2dm-4020,mvc-3990,mvc-3990,top-down,Zn2W2O5,O5 W2 Zn2,A2B2C5,O-W-Zn,3,mvc-3990_top-down-relax,6,Pm,O|W|Zn,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-52.18238124,-5.79804236,-41.48978184,-4.60997576,-5.79804236,-4.60997576,0.9359122,0.9359122,0.1731995688888892,0.5645155730555569,True,3.43783893,5.0786573635286505,24.138546071849575,88.88917704097909,90.0,90.0,421.3702998766284,
2.3841,2dm-4021,mvc-7295,mvc-7295,top-down,Zn(SbO2)2,O4 Sb2 Zn1,AB2C4,O-Sb-Zn,3,mvc-7295_top-down-relax,5,C2,O|Sb|Zn,5,C2,2,monoclinic,spglib,C 2y,2.3841,0.5858,-1.7983,False,False,-76.06827773,-5.433448409285715,-65.55020661,-4.682157615,-5.433448409285715,-4.682157615,0.0,0.0,0.028118387142856527,0.12207624392857142,False,3.396919241379796,6.391620431276248,27.682346,90.0,90.0,74.66537940782935,579.6359341196542,
0.0,2dm-4022,mp-604908,mp-604908,top-down,CoSe,Co1 Se1,AB,Co-Se,2,mp-604908_top-down-relax,129,P4/nmm,Co|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-22.23675201,-5.5591880025,-17.56592049,-4.3914801225,-5.5591880025,-4.3914801225,0.7776404,0.7776404,0.10464357750000008,0.016501253749999556,False,3.70684105,3.70684105,22.797818,90.0,90.0,90.0,313.2573068520207,
0.0,2dm-4023,mp-570325,mp-570325,top-down,AuSe,Au1 Se1,AB,Au-Se,2,mp-570325_top-down-relax,12,C2/m,Au|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-27.78071595,-3.47258949375,-19.48197206,-2.4352465075,-3.47258949375,-2.4352465075,-8e-07,-8e-07,0.07455217125000013,0.010021673749999849,False,3.75861213,6.502316320607961,25.208472,90.0,90.0,73.20064532669521,589.794212840229,
1.0835,2dm-4024,mp-684617,mp-684617,top-down,Bi2O3,Bi2 O3,A2B3,Bi-O,2,mp-684617_top-down-relax,1,P1,Bi|O,1,P1,1,triclinic,spglib,P 1,1.0835,1.446,0.3625,False,False,-84.25189843,-5.616793228666666,-69.71527624,-4.6476850826666665,-5.616793228666666,-4.6476850826666665,-0.0,-0.0,0.045557079333334194,0.136083358833333,False,3.933062964760897,3.8869511927498346,38.260804,90.0,90.0,119.47267558548673,509.22295101613975,
1.4460000000000002,2dm-4025,mvc-14313,mvc-14313,top-down,Mg2Mo3O8,Mg2 Mo3 O8,A2B3C8,Mg-Mo-O,3,mvc-14313_top-down-relax,10,P2/m,Mg|Mo|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.4460000000000002,-1.3638,-2.8098,False,False,-87.20487414,-6.708067241538462,-74.23373633,-5.71028741,-6.708067241538462,-5.71028741,5.9988075,5.9988075,,0.2674881342307698,True,5.48995034,6.17555821,24.43916,90.0,90.0,90.0,828.5732539993304,
2.2005,2dm-4026,mvc-7329,mvc-7329,top-down,Ca(SbO2)2,Ca1 O4 Sb2,AB2C4,Ca-O-Sb,3,mvc-7329_top-down-relax,11,P2_1/m,Ca|O|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.2005,-1.0444,-3.2449,True,False,-84.66993901,-6.047852786428571,-75.71969762,-5.40854983,-6.047852786428571,-5.40854983,0.0,0.0,,0.09887809815476434,False,3.3669393737656015,11.142026435900648,24.218689,90.0,90.0,90.07913989442874,908.5518080666158,
1.2614999999999998,2dm-4027,mp-29624,mp-29624,top-down,Mg2Al2Se5,Al2 Mg2 Se5,A2B2C5,Al-Mg-Se,3,mp-29624_top-down-relax,164,P-3m1,Al|Mg|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2614999999999998,0.3791,-0.8824,True,False,-37.32569901,-4.14729989,-32.13252879,-3.570280976666667,-4.14729989,-3.570280976666667,-0.0,-0.0,0.025034544444443974,0.005905382222222144,False,3.90061192,3.900611841951446,32.80069374,90.0,90.0,120.00000897294257,432.1943649415751,
3.0667,2dm-4028,mp-554852,mp-554852,top-down,Y2Te5O13,O13 Te5 Y2,A2B5C13,O-Te-Y,3,mp-554852_top-down-relax,2,P-1,O|Te|Y,2,P-1,-1,triclinic,spglib,-P 1,3.0667,0.5056,-2.5611,False,False,-254.30488532,-6.3576221330000005,-231.50071149,-5.78751778725,-6.3576221330000005,-5.78751778725,0.0,0.0,,0.014107127562499322,False,7.0195502742599665,8.620603781804594,31.022942,90.0,90.0,75.31030366436256,1815.9218127411448,
0.0,2dm-4029,mvc-3766,mvc-3766,top-down,Mg2Ag2O5,Ag2 Mg2 O5,A2B2C5,Ag-Mg-O,3,mvc-3766_top-down-relax,25,Pmm2,Ag|Mg|O,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-42.2394739,-4.693274877777778,-32.21603988,-3.5795599866666663,-4.693274877777778,-3.5795599866666663,6e-07,6e-07,,0.22377273773148065,False,4.020371900776565,4.240176592476756,23.309319,90.0,90.0,89.9929743944102,397.355981877556,
0.13870000000000005,2dm-4030,mp-632758,mp-632758,top-down,CaP(H2O3)2,Ca1 H4 O6 P1,ABC4D6,Ca-H-O-P,4,mp-632758_top-down-relax,2,P-1,Ca|H|O|P,2,P-1,-1,triclinic,spglib,-P 1,0.13870000000000005,-3.8015,-3.9402,False,False,-141.24199047,-5.88508293625,-132.31892122,-5.513288384166667,-5.88508293625,-5.513288384166667,2.0170445,2.0170445,0.060125542499999796,0.10604506796874968,False,5.771507101824745,6.441824395033601,27.403785,90.0,90.0,61.781233234761146,897.7550057051342,
0.0,2dm-4031,mp-505132,mp-505132,top-down,Ta3Te14Pd3,Pd3 Ta3 Te14,A3B3C14,Pd-Ta-Te,3,mp-505132_p1_top-down-relax,11,P2_1/m,Pd|Ta|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,,,,-169.27670693,-4.23191767325,,-4.23191767325,-4.37e-05,-4.37e-05,,,False,3.78821274,22.13739029,31.274287,90.0,90.0,90.0,2622.6974833191252,
0.0,2dm-4032,mp-542615,mp-542615,top-down,Bi3Se4,Bi3 Se4,A3B4,Bi-Se,2,mp-542615_top-down-relax,164,P-3m1,Bi|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-27.82597151,-3.975138787142857,-21.61905177,-3.088435967142857,-3.975138787142857,-3.088435967142857,-1.54e-05,-1.54e-05,,0.05559707452380902,False,4.32501976,4.325019158952683,30.18159149,90.0,90.0,59.999995402913854,488.93247011612794,
0.0,2dm-4033,mvc-3221,mvc-3221,top-down,Sr3Co2S2O5,Co2 O5 S2 Sr3,A2B2C3D5,Co-O-S-Sr,4,mvc-3221_top-down-relax,123,P4/mmm,Co|O|S|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-66.08678845,-5.507232370833333,-57.01122599,-4.750935499166666,-5.507232370833333,-4.750935499166666,6.2599813,6.2599813,0.056962155833334194,0.46300586708333213,True,3.97345896,3.97345896,28.65057,90.0,90.0,90.0,452.3459748343235,
0.0,2dm-4034,mp-626680,mp-626680,top-down,Fe(HO)2,Fe1 H2 O2,AB2C2,Fe-H-O,3,mp-626680_top-down-relax,164,P-3m1,Fe|H|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-27.1199335,-5.4239866999999995,-23.26491887,-4.652983774,-5.4239866999999995,-4.652983774,4.0710037,4.0710037,0.06580662400000037,0.2128216475000002,True,3.27669604,3.2766963854403306,24.017267,90.0,90.0,119.99999651262351,223.31947153229584,
4.102,2dm-4035,mp-561112,mp-561112,top-down,Zn2SeCl2O3,Cl2 O3 Se1 Zn2,AB2C2D3,Cl-O-Se-Zn,4,mp-561112_top-down-relax,14,P2_1/c,Cl|O|Se|Zn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.102,-1.2237,-5.3257,True,False,-133.50418526,-4.172005789375,-104.18359616,-3.25573738,-4.172005789375,-3.25573738,-0.0,-0.0,0.042645124062500095,0.006284173593749998,False,7.713244332259107,10.36858881,25.928442042012396,90.0,89.12420211474367,90.0,2073.396803809086,
0.0,2dm-4036,mvc-3525,mvc-3525,top-down,VZnF4,F4 V1 Zn1,ABC4,F-V-Zn,3,mvc-3525_top-down-relax,2,P-1,F|V|Zn,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-58.26886063,-4.855738385833333,-42.31441555,-3.5262012958333333,-4.855738385833333,-3.5262012958333333,6.0366664,6.0366664,,0.34667881500000064,True,4.799230619234005,5.730955367899952,26.012946,90.0,90.0,89.50098130799428,715.4375216514721,
2.5606000000000004,2dm-4037,mp-626565,mp-626565,top-down,Ti3H2O7,H2 O7 Ti3,A2B3C7,H-O-Ti,3,mp-626565_top-down-relax,4,P2_1,H|O|Ti,4,P2_1,2,monoclinic,spglib,P 2yb,2.5606000000000004,-2.9648,-5.5254,False,False,-187.63442544,-7.81810106,-170.12796212,-7.088665088333333,-7.81810106,-7.088665088333333,-0.0,-0.0,0.014285187916666331,0.1523572833333322,False,3.80335732,9.447531759720642,27.881819443315447,89.41123032118162,90.0,90.0,1001.8060947857125,
0.0,2dm-4038,mp-569299,mp-569299,top-down,Be(BC)2,B2 Be1 C2,AB2C2,B-Be-C,3,mp-569299_top-down-relax,25,Pmm2,B|Be|C,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-64.13371667,-6.413371667,-63.51280329,-6.351280329,-6.413371667,-6.351280329,1.2024593,1.2024593,,0.7989441099038475,False,4.66790253,5.45185585,23.639146,90.0,90.0,90.0,601.5862845354146,
0.0,2dm-4039,mvc-13391,mvc-13391,top-down,TiO2,O2 Ti1,AB2,O-Ti,2,mvc-13391_top-down-relax,191,P6/mmm,O|Ti,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-18.73013765,-6.243379216666667,-15.57810892,-5.192702973333334,-6.243379216666667,-5.192702973333334,0.9850646,0.9850646,0.04969253500000015,2.7299861608333327,False,3.44085259,3.440851837072438,23.2501016,90.0,90.0,119.99999772082803,238.38972705497468,
2.9321000000000006,2dm-4040,mp-570219,mp-570219,top-down,InBr3,Br3 In1,AB3,Br-In,2,mp-570219_top-down-relax,162,P-31m,Br|In,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.9321000000000006,-2.2941,-5.2262,False,False,-22.00028646,-2.7500358075,-15.32848959,-1.91606119875,-2.7500358075,-1.91606119875,-0.0,-0.0,0.0775362987499999,0,False,6.79193248,6.791259071101578,23.172576,90.0,90.0,59.99671981955282,925.6232378386075,
0.0,2dm-4041,mp-753162,mp-753162,top-down,Li2BiO3,Bi1 Li2 O3,AB2C3,Bi-Li-O,3,mp-753162_top-down-relax,10,P2/m,Bi|Li|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-26.38069416,-4.3967823600000004,-21.84393064,-3.640655106666667,-4.3967823600000004,-3.640655106666667,0.2133352,0.2133352,,0.8866475591666703,False,3.417178223823743,4.170137517716256,26.840883,90.0,90.0,89.98122028447128,382.4853299260093,
3.7504,2dm-4042,mp-696655,mp-696655,top-down,Sb2P3(HO3)3,H3 O9 P3 Sb2,A2B3C3D9,H-O-P-Sb,4,mp-696655_top-down-relax,2,P-1,H|O|P|Sb,2,P-1,-1,triclinic,spglib,-P 1,3.7504,-1.5472,-5.2976,False,False,-208.21598022,-6.123999418235294,-196.29962136,-5.773518275294117,-6.123999418235294,-5.773518275294117,0.0,0.0,0.09110963941176564,0.0930502167752092,False,8.920779110676229,9.123719467139598,28.059914,90.0,90.0,75.13505049191718,2207.3836456389035,
5.3222000000000005,2dm-4043,mp-7310,mp-7310,top-down,ZrPbF6,F6 Pb1 Zr1,ABC6,F-Pb-Zr,3,mp-7310_top-down-relax,67,Cmme,F|Pb|Zr,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,5.3222000000000005,-0.106,-5.4282,True,False,-97.0786286,-6.0674142875,-79.0413712,-4.9400857,-6.0674142875,-4.9400857,-0.0,-0.0,0.1709908987500004,0.06587984250000112,False,6.804611152335657,6.804611629580011,25.757173,90.0,90.0,114.11899790370474,1088.5096886500223,
0.5497999999999998,2dm-4044,mp-554879,mp-554879,top-down,CuHgSBr,Br1 Cu1 Hg1 S1,ABCD,Br-Cu-Hg-S,4,mp-554879_top-down-relax,26,Pmc2_1,Br|Cu|Hg|S,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.5497999999999998,-1.8649,-2.4147,False,False,-44.49822514,-2.78113907125,-22.50364764,-1.4064779775,-2.78113907125,-1.4064779775,0.0,0.0,0.09983821281249994,0.07160248208333364,False,4.02179819,10.01983447,28.950887,90.0,90.0,90.0,1166.6556684301897,
3.1633,2dm-4045,mp-557829,mp-557829,top-down,Lu2Te5O13,Lu2 O13 Te5,A2B5C13,Lu-O-Te,3,mp-557829_p1_top-down-relax,2,P-1,Lu|O|Te,2,P-1,-1,triclinic,spglib,-P 1,3.1633,0.706,-2.4573,False,False,-247.29986005,-6.18249650125,-223.90272152,-5.597568038,-6.18249650125,-5.597568038,-0.0,-0.0,,0.010272643312498886,False,6.852647524617962,8.606137243492581,30.604438067928186,89.16892361534045,89.59841014032095,74.69246767654879,1740.6661526058972,
1.2830999999999992,2dm-4046,mp-704848,mp-704848,top-down,V2Re2O11,O11 Re2 V2,A2B2C11,O-Re-V,3,mp-704848_p0_top-down-relax,1,P1,O|Re|V,1,P1,1,triclinic,spglib,P 1,1.2830999999999992,-4.0303,-5.3134,False,False,-117.88085284,-7.858723522666667,-102.92387263,-6.861591508666667,-7.858723522666667,-6.861591508666667,1.9943714,1.9943714,,0.14827848399999155,True,6.3146332916817425,7.61804953984463,24.670242,90.0,90.0,66.95325929443565,1092.045824772126,
0.6395000000000001,2dm-4047,mp-3525,mp-3525,top-down,Sb2Te2Se,Sb2 Se1 Te2,AB2C2,Sb-Se-Te,3,mp-3525_top-down-relax,164,P-3m1,Sb|Se|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6395000000000001,-0.6,-1.2395,False,False,-18.92172997,-3.784345994,-16.79435331,-3.358870662,-3.784345994,-3.358870662,0.0,0.0,0.07635420199999965,0.6711500426666661,False,4.2334606,4.233460352731986,27.085986,90.0,90.0,59.99999806787841,420.40346996572765,
1.4230999999999998,2dm-4048,mp-997054,mp-997054,top-down,CuBiO2,Bi1 Cu1 O2,ABC2,Bi-Cu-O,3,mp-997054_top-down-relax,11,P2_1/m,Bi|Cu|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.4230999999999998,-0.5553,-1.9784,False,False,-42.71588317,-5.33948539625,-30.49435816,-3.81179477,-5.33948539625,-3.81179477,-0.0,-0.0,0.11192510000000011,0.05350851281249991,False,3.5322945,6.153099038232241,23.494111822942177,89.31477330953624,90.0,90.0,510.5976162662841,
0.0,2dm-4049,mp-5864,mp-5864,top-down,FePS3,Fe1 P1 S3,ABC3,Fe-P-S,3,mp-5864_top-down-relax,162,P-31m,Fe|P|S,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-54.93022323,-5.493022323,-48.61159093,-4.8611590929999995,-5.493022323,-4.8611590929999995,8.0036111,8.0036111,0.0814047260000006,0.13793343231818067,False,5.910634118894159,5.926287103897657,23.18243687067471,89.98594538691758,89.97181633201826,60.087334451845564,703.8627029306448,
0.6776,2dm-4050,mp-715574,mp-715574,top-down,MoO3,Mo1 O3,AB3,Mo-O,2,mp-715574_top-down-relax,7,Pc,Mo|O,7,Pc,m,monoclinic,spglib,P -2yc,0.6776,-4.8702,-5.5478,True,False,-55.71741105,-6.96467638125,-48.33202259,-6.04150282375,-6.96467638125,-6.04150282375,0.0,0.0,0.08756668499999964,0.06655180031249941,True,5.29255085,5.283677334373803,22.229433922729925,90.48253938584722,90.0,90.0,621.6047561688722,
3.7554000000000003,2dm-4051,mp-24638,mp-24638,top-down,Mg3P2(HO)16,H16 Mg3 O16 P2,A2B3C16D16,H-Mg-O-P,4,mp-24638_top-down-relax,10,P2/m,H|Mg|O|P,10,P2/m,2/m,monoclinic,spglib,-P 2y,3.7554000000000003,-0.2513,-4.0067,False,False,-206.71061293,-5.586773322432433,-194.23379698,-5.2495620805405405,-5.586773322432433,-5.2495620805405405,0.0,0.0,0.06095123459459462,0.05194554918919003,False,4.675072102817393,10.08798902731636,27.546475,90.0,90.0,101.9948919554065,1270.7835036940307,
2.2029000000000005,2dm-4052,mp-756593,mp-756593,top-down,Ta3(OF)5,F5 O5 Ta3,A3B5C5,F-O-Ta,3,mp-756593_top-down-relax,47,Pmmm,F|O|Ta,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,2.2029000000000005,-3.598,-5.8009,False,False,-107.90933216,-8.300717858461539,-96.22062973,-7.401586902307693,-8.300717858461539,-7.401586902307693,0.0,0.0,0.036066562307691896,0.08521460076923049,False,3.93683679,4.00671502,31.577494,90.0,90.0,90.0,498.09654112749945,
1.3499,2dm-4053,mp-560847,mp-560847,top-down,Nb2TlPS10,Nb2 P1 S10 Tl1,ABC2D10,Nb-P-S-Tl,4,mp-560847_top-down-relax,7,Pc,Nb|P|S|Tl,7,Pc,m,monoclinic,spglib,P -2yc,1.3499,-1.2941,-2.644,False,False,-154.73095978,-5.526105706428572,-141.49651413,-5.053446933214286,-5.526105706428572,-5.053446933214286,0.0,0.0,0.0913357082142845,0.009850851557881235,False,6.9904721591996966,12.904704458260971,28.929753,90.0,90.0,104.02546583255636,2531.9506968346086,
3.5528,2dm-4054,mp-556878,mp-556878,top-down,BiPPbO5,Bi1 O5 P1 Pb1,ABCD5,Bi-O-P-Pb,4,mp-556878_top-down-relax,2,P-1,Bi|O|P|Pb,2,P-1,-1,triclinic,spglib,-P 1,3.5528,-0.003,-3.5558,False,False,-102.74038816,-6.42127426,-89.31336863,-5.582085539375,-6.42127426,-5.582085539375,0.0,0.0,,0.08609868222222161,False,6.901807382026439,7.834702440467025,25.528392,90.0,90.0,116.44723211059257,1235.945084203191,
2.8939,2dm-4055,mp-558875,mp-558875,top-down,HoTe2ClO5,Cl1 Ho1 O5 Te2,ABC2D5,Cl-Ho-O-Te,4,mp-558875_top-down-relax,13,P2/c,Cl|Ho|O|Te,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.8939,-0.4526,-3.3465,True,False,-214.36172633,-5.954492398055556,-194.1472408,-5.392978911111111,-5.954492398055556,-5.392978911111111,-0.0,-0.0,0.03482668333333372,0,False,7.605935811131869,7.912312127417934,28.405071,90.0,90.0,88.10675288199353,1708.4993085355134,
7.533500000000001,2dm-4056,mp-3521,mp-3521,top-down,NaBF4,B1 F4 Na1,ABC4,B-F-Na,3,mp-3521_top-down-relax,59,Pmmn,B|F|Na,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,7.533500000000001,-0.6644,-8.1979,True,False,-65.83133882,-5.485944901666667,-54.81177358,-4.567647798333334,-5.485944901666667,-4.567647798333334,0.0,0.0,,0,False,6.61714589,6.56602734,22.81543,90.0,90.0,90.0,991.2930350519497,
0.0,2dm-4057,mp-777918,mp-777918,top-down,Cr3Sb5O16,Cr3 O16 Sb5,A3B5C16,Cr-O-Sb,3,mp-777918_top-down-relax,8,Cm,Cr|O|Sb,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-155.85142282,-6.493809284166667,-137.86696626,-5.7444569275,-6.493809284166667,-5.7444569275,8.9464137,8.9464137,0.10698961708333332,0.19782428208333247,True,6.12923614280765,6.129236279106663,28.07295534495132,89.07857588108132,89.07857596346678,60.53621893264432,918.0736933170683,
0.0,2dm-4058,mp-79,mp-79,top-down,Zn,Zn1,A,Zn,1,mp-79_top-down-relax,191,P6/mmm,Zn,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-0.96728506,-0.96728506,1.54970088,1.54970088,-0.96728506,1.54970088,-4.1e-06,-4.1e-06,,,False,2.55520306,2.5552030139774184,20.02117462,90.0,90.0,119.99998887500622,113.20642186665683,
5.7003,2dm-4059,mp-626083,mp-626083,top-down,Si2H2O5,H2 O5 Si2,A2B2C5,H-O-Si,3,mp-626083_top-down-relax,7,Pc,H|O|Si,7,Pc,m,monoclinic,spglib,P -2yc,5.7003,0.0449,-5.6554,False,False,-124.00760398,-6.889311332222222,-118.24584569,-6.569213649444444,-6.889311332222222,-6.569213649444444,0.0,0.0,0.018042848888889296,0.04148575916666708,False,5.22538763,5.4844322,25.54161,90.0,90.0,90.0,731.9787176786095,
4.9499,2dm-4060,mp-24452,mp-24452,top-down,CaP2H6O7,Ca1 H6 O7 P2,AB2C6D7,Ca-H-O-P,4,mp-24452_top-down-relax,2,P-1,Ca|H|O|P,2,P-1,-1,triclinic,spglib,-P 1,4.9499,0.1562,-4.7937,False,False,-186.19952158,-5.818735049375,-176.14003282,-5.504376025625,-5.818735049375,-5.504376025625,-0.0,-0.0,0.08963233562500061,0.06195631228273779,False,6.749552229975056,7.006235682696822,29.506755,90.0,90.0,92.10619345622521,1394.4009137312908,
5.3821,2dm-4061,mp-696497,mp-696497,top-down,Mg3Si4(HO6)2,H2 Mg3 O12 Si4,A2B3C4D12,H-Mg-O-Si,4,mp-696497_top-down-relax,2,P-1,H|Mg|O|Si,2,P-1,-1,triclinic,spglib,-P 1,5.3821,0.7122,-4.6699,True,False,-146.91667312,-6.996032053333334,-136.2568094,-6.488419495238095,-6.996032053333334,-6.488419495238095,-0.0,-0.0,0.02091636000000019,0,False,5.341590731310981,5.34000994905881,26.549466586739026,90.03259601365319,90.2184884130069,59.993548911001746,655.7936333951499,
0.07230000000000025,2dm-4062,mp-486,mp-486,top-down,NiP2,Ni1 P2,AB2,Ni-P,2,mp-486_top-down-relax,127,P4/mbm,Ni|P,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.07230000000000025,-3.5039,-3.5762,True,False,-33.37065407,-5.561775678333333,-26.46383065,-4.410638441666666,-5.561775678333333,-4.410638441666666,-1e-07,-1e-07,,0.3423907683333338,False,5.56706473,5.569290894625112,19.064833693451764,89.9595846149358,90.0,90.0,591.097451167498,
2.3015,2dm-4063,mp-9889,mp-9889,top-down,GaS,Ga1 S1,AB,Ga-S,2,mp-9889_top-down-relax,164,P-3m1,Ga|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.3015,-1.368,-3.6695,False,False,-16.89889441,-4.2247236025,-11.91212659,-2.9780316475,-4.2247236025,-2.9780316475,0.0,0.0,0.054878405000000186,0.007388472499999743,False,3.63112906,3.631128757709487,24.62312,90.0,90.0,60.00000635616218,281.16229221889307,
0.0,2dm-4064,mvc-12773,mvc-12773,top-down,Y2(CuO2)3,Cu3 O6 Y2,A2B3C6,Cu-O-Y,3,mvc-12773_top-down-relax,12,C2/m,Cu|O|Y,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-72.63950999,-6.603591817272727,-56.73889577,-5.158081433636363,-6.603591817272727,-5.158081433636363,3.001524,3.001524,,0.33133219000000036,False,3.52151552,6.29110203581219,26.108857,90.0,90.0,73.74691802792465,555.3044729947817,
0.0,2dm-4065,mp-862998,mp-862998,top-down,Si2O5,O5 Si2,A2B5,O-Si,2,mp-862998_top-down-relax,53,Pmna,O|Si,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.0,,,False,True,-97.58358874,-6.970256338571429,-91.77530833,-6.555379166428572,-6.970256338571429,-6.555379166428572,4.0149185,4.0149185,0.23598045642857102,0.4190579498214282,False,5.19381963,5.09084239,24.876722,90.0,90.0,90.0,657.763345077463,
0.11639999999999961,2dm-4066,mp-504927,mp-504927,top-down,CrCuO4,Cr1 Cu1 O4,ABC4,Cr-Cu-O,3,mp-504927_top-down-relax,51,Pmma,Cr|Cu|O,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.11639999999999961,-5.2034,-5.3198,False,False,-73.25749906,-6.104791588333334,-57.30553013,-4.775460844166667,-6.104791588333334,-4.775460844166667,2.0000154,2.0000154,0.12751076333333344,0.06923840572916529,True,5.41460491,5.80378598,24.27758,90.0,90.0,90.0,762.9280027879084,
2.4219,2dm-4067,mp-30943,mp-30943,top-down,MgPSe3,Mg1 P1 Se3,ABC3,Mg-P-Se,3,mp-30943_top-down-relax,162,P-31m,Mg|P|Se,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.4219,-1.3723,-3.7942,False,False,-41.01112716,-4.101112716,-35.72679888,-3.5726798879999997,-4.101112716,-3.5726798879999997,0.0007812,0.0007812,0.07031807500000031,0,False,6.44616245,6.44616247967472,23.42040539,90.0,90.0,60.00000010096465,842.8058360321797,
1.2571999999999997,2dm-4068,mvc-13455,mvc-13455,top-down,MoN2,Mo1 N2,AB2,Mo-N,2,mvc-13455_top-down-relax,12,C2/m,Mo|N,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.2571999999999997,-3.6412,-4.8984,False,False,-54.21013477,-9.035022461666667,-49.4932478,-8.248874633333333,-9.035022461666667,-8.248874633333333,9e-07,9e-07,0.11558674833333349,0.25295059712333234,False,3.60617269,5.652035029766811,22.496499,90.0,90.0,71.39660776707446,434.5701346419893,
0.0,2dm-4069,mp-94,mp-94,top-down,Cd,Cd1,A,Cd,1,mp-94_top-down-relax,191,P6/mmm,Cd,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-0.64701944,-0.64701944,1.78219386,1.78219386,-0.64701944,1.78219386,-1.5e-06,-1.5e-06,,0.2541286975,False,2.92418322,2.9241831820332904,20.0,90.0,90.0,120.00000042949726,148.105020685325,
0.0,2dm-4070,mp-569831,mp-569831,top-down,Zr3(Al2C3)2,Al4 C6 Zr3,A3B4C6,Al-C-Zr,3,mp-569831_top-down-relax,164,P-3m1,Al|C|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-100.27103179,-7.7131562915384615,-94.81875438,-7.293750336923077,-7.7131562915384615,-7.293750336923077,4.3e-06,4.3e-06,,0.13343582410255905,False,3.3382951,3.3382952567268327,34.566825,90.0,90.0,59.99999184204626,333.61038187259544,
0.0015000000000000568,2dm-4071,mvc-14025,mvc-14025,top-down,Zn2Co3O8,Co3 O8 Zn2,A2B3C8,Co-O-Zn,3,mvc-14025_top-down-relax,10,P2/m,Co|O|Zn,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0015000000000000568,-4.2163,-4.2178,False,False,-66.88455561,-5.144965816153847,-52.25119526,-4.019322712307693,-5.144965816153847,-4.019322712307693,6.9997377,6.9997377,,0.21599148969129534,True,5.06592505,5.77269656,24.167771,90.0,90.0,90.0,706.763457819822,
1.6676000000000002,2dm-4072,mp-776661,mp-776661,top-down,NbV3O10,Nb1 O10 V3,AB3C10,Nb-O-V,3,mp-776661_top-down-relax,115,P-4m2,Nb|O|V,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,1.6676000000000002,-4.5987,-6.2663,True,False,-108.64172588,-7.760123277142857,-94.33738217,-6.738384440714285,-7.760123277142857,-6.738384440714285,0.0,0.0,0.07949655357142937,0.09561888625000137,True,6.66507227,6.66507227,22.2368208,90.0,90.0,90.0,987.8304790220944,
0.5457999999999998,2dm-4073,mp-974434,mp-974434,top-down,RuF4,F4 Ru1,AB4,F-Ru,2,mp-974434_top-down-relax,14,P2_1/c,F|Ru,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.5457999999999998,-5.8876,-6.4334,False,False,-49.92242046,-4.992242045999999,-38.11658089,-3.8116580890000002,-4.992242045999999,-3.8116580890000002,3.9985063,3.9985063,0.053551861999999506,0,False,4.982990168158808,5.4359534968682555,23.37323,90.0,90.0,89.99960146966228,633.1177590973741,
1.9772999999999998,2dm-4074,mp-558330,mp-558330,top-down,IClOF,Cl1 F1 I1 O1,ABCD,Cl-F-I-O,4,mp-558330_top-down-relax,14,P2_1/c,Cl|F|I|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.9772999999999998,-1.4862,-3.4635,False,False,-102.085682,-3.1901775625,-85.33616245,-2.6667550765625,-3.1901775625,-2.6667550765625,-0.0,-0.0,,0.009695459937498985,False,7.08110183,7.496068294137462,30.590955855235613,89.54803114057982,90.0,90.0,1623.7303537648968,
0.0,2dm-4075,mp-8768,mp-8768,top-down,K2CoSe2,Co1 K2 Se2,AB2C2,Co-K-Se,3,mp-8768_top-down-relax,49,Pccm,Co|K|Se,49,Pccm,mmm,orthorhombic,spglib,-P 2 2c,0.0,,,False,True,-39.12517614,-3.912517614,-28.33750536,-2.833750536,-3.912517614,-2.833750536,5.9977611,5.9977611,,0.12246720414814627,False,6.18897183,6.6565729,24.08665883,90.0,90.0,90.0,992.3063253695005,
0.0,2dm-4076,mp-613314,mp-613314,top-down,CoAsS,As1 Co1 S1,ABC,As-Co-S,3,mp-613314_top-down-relax,29,Pca2_1,As|Co|S,29,Pca2_1,mm2,orthorhombic,spglib,P 2c -2ac,0.0,,,False,,-65.26908321,-5.4390902675,-55.985327,-4.665443916666667,-5.4390902675,-4.665443916666667,-2.3e-06,-2.3e-06,0.09246652833333346,0.29971137083333765,False,4.851718631030569,7.181149457733658,23.424066,90.0,90.0,89.99998104513084,816.1159303206972,
0.0,2dm-4077,mvc-908,mvc-908,top-down,Sr2Cu2NiO7,Cu2 Ni1 O7 Sr2,AB2C2D7,Cu-Ni-O-Sr,4,mvc-908_top-down-relax,26,Pmc2_1,Cu|Ni|O|Sr,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-125.17419052,-5.215591271666667,-94.74827358,-3.9478447325,-5.215591271666667,-3.9478447325,5.1333567,5.1333567,0.025621845416666122,0.14682555158854171,True,5.099267412253715,5.13215628792541,29.484562,90.0,90.0,89.81114982137696,771.6137932049215,
0.0,2dm-4078,mvc-11183,mvc-11183,top-down,SrCuBiO4,Bi1 Cu1 O4 Sr1,ABCD4,Bi-Cu-O-Sr,4,mvc-11183_top-down-relax,123,P4/mmm,Bi|Cu|O|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-77.11548388,-5.508248848571428,-61.28097407,-4.377212433571429,-5.508248848571428,-4.377212433571429,2.06e-05,2.06e-05,,0.19209768107142366,False,3.57787323,3.57787323,33.165328,90.0,90.0,90.0,424.5552290146195,
6.5946,2dm-4079,mp-571156,mp-571156,top-down,Mg(BH4)2,B2 H8 Mg1,AB2C8,B-H-Mg,3,mp-571156_top-down-relax,26,Pmc2_1,B|H|Mg,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,6.5946,-0.5697,-7.1643,False,False,-88.60413308,-4.027460594545454,-87.06272279,-3.957396490454545,-4.027460594545454,-3.957396490454545,0.0,0.0,0.023287889090909175,0,False,4.29526639,8.32391521,26.196286,90.0,90.0,90.0,936.6071624987034,
2.4835000000000003,2dm-4080,mp-562090,mp-562090,top-down,CuCClO,C1 Cl1 Cu1 O1,ABCD,C-Cl-Cu-O,4,mp-562090_top-down-relax,31,Pmn2_1,C|Cl|Cu|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.4835000000000003,-1.4345,-3.918,False,False,-44.70892461,-5.58861557625,-36.35171823,-4.54396477875,-5.58861557625,-4.54396477875,0.0,0.0,0.03779676749999972,0.11746810187500234,False,3.64414501,5.02245246,27.290793,90.0,90.0,90.0,499.49096888048433,
0.7039999999999997,2dm-4081,mp-766870,mp-766870,top-down,Mn5O9F,F1 Mn5 O9,AB5C9,F-Mn-O,3,mp-766870_top-down-relax,1,P1,F|Mn|O,1,P1,1,triclinic,spglib,P 1,0.7039999999999997,-4.8052,-5.5092,False,False,-104.8165783,-6.987771886666667,-86.21808489,-5.747872326,-6.987771886666667,-5.747872326,16.0006553,16.0006553,0.05582848533333262,0.06791913408333627,True,5.0997205134667745,7.82093851709996,22.14458318863421,89.98292952762003,89.98638460011033,108.10171633310465,839.5136633977953,
2.7443,2dm-4082,mp-722902,mp-722902,top-down,LiH2NO3,H2 Li1 N1 O3,ABC2D3,H-Li-N-O,4,mp-722902_top-down-relax,7,Pc,H|Li|N|O,7,Pc,m,monoclinic,spglib,P -2yc,2.7443,-1.7482,-4.4925,False,False,-77.046452,-5.503318,-72.05126083,-5.146518630714286,-5.503318,-5.146518630714286,-0.0,-0.0,0.05972740571428581,0.07108232457828567,False,3.282269818226776,6.132660718741916,25.988966,90.0,90.0,103.87471502462726,507.86935443344504,
0.9394999999999998,2dm-4083,mp-551470,mp-551470,top-down,Tl2O,O1 Tl2,AB2,O-Tl,2,mp-551470_top-down-relax,164,P-3m1,O|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9394999999999998,-1.2957,-2.2352,False,False,-11.39634416,-3.7987813866666666,-6.85098614,-2.2836620466666666,-3.7987813866666666,-2.2836620466666666,0.0,0.0,0.07691483000000021,0.01353728333333315,False,3.5517380143179924,3.551737707209935,23.25268824767825,89.96086613693122,89.9608661456777,60.04132475954332,254.1359892278856,
0.0,2dm-4084,mvc-8154,mvc-8154,top-down,Cr3O8,Cr3 O8,A3B8,Cr-O,2,mvc-8154_top-down-relax,164,P-3m1,Cr|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-71.40956607,-6.491778733636363,-60.18141174,-5.4710374309090914,-6.491778733636363,-5.4710374309090914,1.9950282,1.9950282,,0.3791135911363641,True,5.75989062,5.759890602731713,22.000803,90.0,90.0,120.00000009917385,632.1172394219138,
2.8535999999999997,2dm-4085,mp-626085,mp-626085,top-down,Si2H2O5,H2 O5 Si2,A2B2C5,H-O-Si,3,mp-626085_top-down-relax,1,P1,H|O|Si,1,P1,1,triclinic,spglib,P 1,2.8535999999999997,-1.2559,-4.1095,True,False,-120.93451745,-6.718584302777778,-115.1239987,-6.395777705555556,-6.718584302777778,-6.395777705555556,0.0,0.0,0.09525738388888794,0.2122127886111107,False,5.00664174352212,6.116657619609069,26.071936,90.0,90.0,87.80073763648618,797.8365982045717,
2.9522000000000004,2dm-4086,mp-30058,mp-30058,top-down,TlSbO3,O3 Sb1 Tl1,ABC3,O-Sb-Tl,3,mp-30058_top-down-relax,162,P-31m,O|Sb|Tl,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.9522000000000004,-0.4349,-3.3871,False,False,-55.6744607,-5.56744607,-47.16871836,-4.716871836,-5.56744607,-4.716871836,-0.0,-0.0,0.03935170999999915,0,False,5.38513201,5.3851321583182585,25.29592347,90.0,90.0,59.99999496022071,635.2927047281335,
3.5071000000000003,2dm-4087,mp-510727,mp-510727,top-down,InTeO3F,F1 In1 O3 Te1,ABCD3,F-In-O-Te,4,mp-510727_top-down-relax,14,P2_1/c,F|In|O|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.5071000000000003,-0.0119,-3.519,True,False,-127.66453692,-5.319355705,-107.43891755,-4.476621564583334,-5.319355705,-4.476621564583334,-0.0,-0.0,0.054035028333332846,0,False,5.47343573,7.87386034,26.310575,90.0,90.0,90.0,1133.9086535226083,
0.0,2dm-4088,mvc-1422,mvc-1422,top-down,Ba2Ni3O7,Ba2 Ni3 O7,A2B3C7,Ba-Ni-O,3,mvc-1422_top-down-relax,10,P2/m,Ba|Ni|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-58.57728396,-4.88144033,-43.94418368,-3.662015306666667,-4.88144033,-3.662015306666667,5.6360681,5.6360681,0.026636671666666167,0.41192086999998345,True,3.7054886577721855,3.7736281235587525,29.49381925234605,89.58035830959557,89.9582358131411,90.42039687705238,412.39380301837974,
2.8346999999999998,2dm-4089,mvc-9477,mvc-9477,top-down,SbO2,O2 Sb1,AB2,O-Sb,2,mvc-9477_top-down-relax,11,P2_1/m,O|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.8346999999999998,-1.8783,-4.713,False,False,-71.64115476,-5.97009623,-64.8291832,-5.402431933333333,-5.97009623,-5.402431933333333,-0.0,-0.0,0.01776769833333347,0.08243777999999935,False,5.9218894329563705,6.534158251654242,22.642386,90.0,90.0,90.00942982278157,876.1372129732039,
0.0,2dm-4090,mvc-3228,mvc-3228,top-down,Sr2CoSO3,Co1 O3 S1 Sr2,ABC2D3,Co-O-S-Sr,4,mvc-3228_top-down-relax,129,P4/nmm,Co|O|S|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-79.0527491,-5.646624935714286,-68.3760886,-4.884006328571429,-5.646624935714286,-4.884006328571429,5.9950415,5.9950415,0.05151929714285686,0.33533687107142907,True,4.002637192923016,4.001907571576185,30.926966,90.0,90.0,89.98619713404499,495.3938203156346,
2.2285999999999997,2dm-4091,mp-570172,mp-570172,top-down,HgIBr,Br1 Hg1 I1,ABC,Br-Hg-I,3,mp-570172_top-down-relax,8,Cm,Br|Hg|I,8,Cm,m,monoclinic,spglib,C -2y,2.2285999999999997,-2.2772,-4.5058,False,False,-4.55130701,-1.5171023366666667,-2.00086305,-0.66695435,-1.5171023366666667,-0.66695435,-0.0,-0.0,0.09344251999999997,0.03004699718750059,False,4.27353210643715,4.273531792741699,23.441293366808722,87.3476410243576,92.65235907017568,111.90221982575147,396.58989275501494,
0.0,2dm-4092,mp-859782,mp-859782,top-down,Co2SbO6,Co2 O6 Sb1,AB2C6,Co-O-Sb,3,mp-859782_top-down-relax,162,P-31m,Co|O|Sb,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-51.42112412,-5.713458235555556,-43.48941527,-4.832157252222222,-5.713458235555556,-4.832157252222222,7.0094539,7.0094539,0.07229651333333287,0.22011424152777703,True,5.225619793128226,5.26029055143667,21.713738722341265,89.41668391788865,91.17443433617304,119.78220884432211,517.9292839752494,
2.9313000000000002,2dm-4093,mp-673118,mp-673118,top-down,Sn3(P2O7)2,O14 P4 Sn3,A3B4C14,O-P-Sn,3,mp-673118_top-down-relax,2,P-1,O|P|Sn,2,P-1,-1,triclinic,spglib,-P 1,2.9313000000000002,-1.0289,-3.9602,False,False,-143.30023788,-6.823820851428572,-129.1340995,-6.149242833333333,-6.823820851428572,-6.149242833333333,-0.0,-0.0,0.021515960476190976,0.06325250000002569,False,5.582253990931705,7.0435710449363045,26.711531046238136,89.49572984548823,90.19808466089083,67.4097817103271,969.6254338809206,
0.0,2dm-4094,mp-973626,mp-973626,top-down,Hg3Au,Au1 Hg3,AB3,Au-Hg,2,mp-973626_top-down-relax,191,P6/mmm,Au|Hg,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-3.17109425,-0.7927735625,4.41554742,1.103886855,-0.7927735625,1.103886855,4.1e-06,4.1e-06,,0.253447895,False,5.86364194,5.863641822338346,20.0,90.0,90.0,119.99999534566221,595.5188653743371,
3.4844999999999997,2dm-4095,mp-753699,mp-753699,top-down,Bi4O5F2,Bi4 F2 O5,A2B4C5,Bi-F-O,3,mp-753699_top-down-relax,14,P2_1/c,Bi|F|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.4844999999999997,-0.8361,-4.3206,False,False,-119.34357686,-5.424708039090909,-95.60600918,-4.34572769,-5.424708039090909,-4.34572769,-0.0,-0.0,,0.15019080977272736,False,5.51092488,13.61537816,26.046078,90.0,90.0,90.0,1954.3238681734335,
0.7444000000000002,2dm-4096,mvc-10702,mvc-10702,top-down,Ca(BiO2)4,Bi4 Ca1 O8,AB4C8,Bi-Ca-O,3,mvc-10702_top-down-relax,6,Pm,Bi|Ca|O,6,Pm,m,monoclinic,spglib,P -2y,0.7444000000000002,-2.3697,-3.1141,False,False,-73.31614459,-5.639703429999999,-60.75613205,-4.673548619230769,-5.639703429999999,-4.673548619230769,-0.0,-0.0,0.11723123615384612,0.18299550951923926,False,3.430868203098731,9.613542012885215,24.927978,90.0,90.0,90.00204020231429,822.1944028522847,
1.4533,2dm-4097,mp-667,mp-667,top-down,Tl2S,S1 Tl2,AB2,S-Tl,2,mp-667_top-down-relax,143,P3,S|Tl,143,P3,3,trigonal,spglib,P 3,1.4533,-0.8595,-2.3128,True,False,-88.31693207,-3.2709974840740736,-50.67921446,-1.877007942962963,-3.2709974840740736,-1.877007942962963,-0.0,-0.0,0.10645916296296298,0.026430427407407642,False,12.18332977000001,12.18332932494709,23.564478,90.0,90.0,59.99999879536719,3029.1475850055135,
0.0,2dm-4098,mp-32580,mp-32580,top-down,Ga2Te3,Ga2 Te3,A2B3,Ga-Te,2,mp-32580_top-down-relax,8,Cm,Ga|Te,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-32.80190969,-3.2801909690000004,-20.38856697,-2.038856697,-3.2801909690000004,-2.038856697,0.2389693,0.2389693,0.01220635399999992,0.13646776246666592,False,4.13912792,7.288163665044585,29.365488,90.0,90.0,73.50316387304751,849.3921733892132,
0.0,2dm-4099,mp-980004,mp-980004,top-down,SmGa2Co,Co1 Ga2 Sm1,ABC2,Co-Ga-Sm,3,mp-980004_top-down-relax,123,P4/mmm,Co|Ga|Sm,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-37.09653433,-4.63706679125,-20.14515473,-2.51814434125,-4.63706679125,-2.51814434125,5.99e-05,5.99e-05,,0.3487459712500005,False,4.07164604,4.08576121,27.07275026,90.0,90.0,90.0,450.37614002308425,
4.0259,2dm-4100,mp-605350,mp-605350,top-down,RbPbF3,F3 Pb1 Rb1,ABC3,F-Pb-Rb,3,mp-605350_p1_top-down-relax,2,P-1,F|Pb|Rb,2,P-1,-1,triclinic,spglib,-P 1,4.0259,1.442,-2.5839,True,False,-91.32994674,-4.5664973369999995,-68.61949311,-3.4309746554999996,-4.5664973369999995,-3.4309746554999996,0.0,0.0,0.004134933500000937,0.0209069210000008,False,4.6733479592339116,4.676635004748431,36.830090300141855,88.04251875167185,80.95466936541845,89.99456437763006,794.4563394592764,
1.8221999999999998,2dm-4101,mp-556374,mp-556374,top-down,K2U3(IO5)4,I4 K2 O20 U3,A2B3C4D20,I-K-O-U,4,mp-556374_top-down-relax,2,P-1,I|K|O|U,2,P-1,-1,triclinic,spglib,-P 1,1.8221999999999998,-1.3844,-3.2066,False,False,-188.59447479,-6.50325775137931,-167.31035188,-5.7693224786206905,-6.50325775137931,-5.7693224786206905,-9.3e-06,-9.3e-06,0.12614484655172298,0.04945082797414013,False,7.063966377970701,7.998255743724407,30.108680288903265,90.45942823946343,89.66250950805303,91.65627160134916,1700.3300386643105,
0.502,2dm-4102,mp-541312,mp-541312,top-down,Ge3(Te3As)2,As2 Ge3 Te6,A2B3C6,As-Ge-Te,3,mp-541312_top-down-relax,164,P-3m1,As|Ge|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.502,1.1736,0.6716,False,False,-42.45986104,-3.859987367272727,-32.75732253,-2.977938411818182,-3.859987367272727,-2.977938411818182,0.0,0.0,0.03916893545454503,0.018213507272726304,False,4.18160185,4.181601723213574,37.355952,90.0,90.0,60.00000682869296,565.6865013651964,
1.4554999999999998,2dm-4103,mp-763057,mp-763057,top-down,Mn(CoO3)2,Co2 Mn1 O6,AB2C6,Co-Mn-O,3,mp-763057_top-down-relax,12,C2/m,Co|Mn|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.4554999999999998,-5.0534,-6.5089,False,False,-55.40200689,-6.155778543333334,-45.84769497,-5.09418833,-6.155778543333334,-5.09418833,5.0006737,5.0006737,,0.02289910194444289,True,2.87188821,7.541020802237173,21.901703,90.0,90.0,100.97716372714402,465.64585568481,
2.1613,2dm-4104,mp-560665,mp-560665,top-down,LaPb6BrO7,Br1 La1 O7 Pb6,ABC6D7,Br-La-O-Pb,4,mp-560665_top-down-relax,51,Pmma,Br|La|O|Pb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.1613,0.4244,-1.7369,False,False,-172.49332096,-5.749777365333333,-138.5990937,-4.61996979,-5.749777365333333,-4.61996979,-0.0,-0.0,0.0559589900000006,0,False,8.17727704,9.57664349,27.45529528,90.0,90.0,90.0,2150.0479752245583,
1.6046,2dm-4105,mp-615141,mp-615141,top-down,Pb(ClO2)2,Cl2 O4 Pb1,AB2C4,Cl-O-Pb,3,mp-615141_top-down-relax,125,P4/nbm,Cl|O|Pb,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,1.6046,-0.7334,-2.338,False,False,-57.71663231,-4.122616593571428,-47.47289335,-3.3909209535714284,-4.122616593571428,-3.3909209535714284,0.0,0.0,0.06075504428571454,0.1469256345238099,False,6.02023924,6.02392639,24.519989,90.0,90.0,90.0,889.2291224231444,
0.0,2dm-4106,mp-753524,mp-753524,top-down,La2(BiO2)7,Bi7 La2 O14,A2B7C14,Bi-La-O,3,mp-753524_top-down-relax,1,P1,Bi|La|O,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-143.59745374,-6.2433675539130435,-122.73906083,-5.336480905652174,-6.2433675539130435,-5.336480905652174,0.3997617,0.3997617,,0.07729595510868403,False,6.9820413931412615,6.947132712671282,26.688957,90.0,90.0,119.16463535288715,1130.4329263396373,
0.03949999999999998,2dm-4107,mp-996970,mp-996970,top-down,AgBiO2,Ag1 Bi1 O2,ABC2,Ag-Bi-O,3,mp-996970_top-down-relax,10,P2/m,Ag|Bi|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.03949999999999998,-0.7659,-0.8054,False,False,-37.88118592,-4.73514824,-28.10206786,-3.5127584825,-4.73514824,-3.5127584825,-0.0,-0.0,0.23847399250000034,0.2270371197499994,False,4.03233178,4.03056646,26.421476,90.0,90.0,90.0,429.4171848552404,
0.6058999999999997,2dm-4108,mvc-14026,mvc-14026,top-down,Zn2Cr3O8,Cr3 O8 Zn2,A2B3C8,Cr-O-Zn,3,mvc-14026_top-down-relax,10,P2/m,Cr|O|Zn,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.6058999999999997,-3.8169,-4.4228,False,False,-82.56446859,-6.351112968461539,-66.91669612,-5.147438163076923,-6.351112968461539,-5.147438163076923,6.0002357,6.0002357,,0.22087699269231997,True,5.13372256,5.87641603,24.172501,90.0,90.0,90.0,729.2333401981883,
2.5671999999999997,2dm-4109,mp-30243,mp-30243,top-down,Mg3(HO2)2,H2 Mg3 O4,A2B3C4,H-Mg-O,3,mp-30243_top-down-relax,164,P-3m1,H|Mg|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.5671999999999997,1.0291,-1.5381,True,False,-50.65190879,-5.627989865555556,-44.29495929,-4.921662143333333,-5.627989865555556,-4.921662143333333,0.0,0.0,0.028265006111111823,0.025163126666667424,False,3.0494207,3.0494208384562884,28.961292,90.0,90.0,120.00000912896076,233.22936611322473,
0.0,2dm-4110,mvc-1155,mvc-1155,top-down,BaYSn4O7,Ba1 O7 Sn4 Y1,ABC4D7,Ba-O-Sn-Y,4,mvc-1155_top-down-relax,156,P3m1,Ba|O|Sn|Y,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-82.60758629,-6.354429714615384,-67.77553771,-5.21350290076923,-6.354429714615384,-5.21350290076923,-2.01e-05,-2.01e-05,0.04774129153846207,0.21356563538461604,False,6.43635237,6.4363532062862685,23.863488,90.0,90.0,120.00000079001403,856.1389029410033,
0.0,2dm-4111,mp-525,mp-525,top-down,NbSe3,Nb1 Se3,AB3,Nb-Se,2,mp-525_top-down-relax,11,P2_1/m,Nb|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-139.32603482,-5.805251450833333,-123.94312558,-5.164296899166667,-5.805251450833333,-5.164296899166667,2.63e-05,2.63e-05,0.057647267916666856,0,False,3.52195154,15.835343934569398,27.98783286522694,90.09268197776032,90.0,90.0,1560.9161715102407,
0.05710000000000015,2dm-4112,mp-696886,mp-696886,top-down,KH(CN2)3,C3 H1 K1 N6,ABC3D6,C-H-K-N,4,mp-696886_top-down-relax,2,P-1,C|H|K|N,2,P-1,-1,triclinic,spglib,-P 1,0.05710000000000015,-4.9467,-5.0038,False,False,-149.93672033,-6.815305469545455,-146.20544969,-6.645702258636363,-6.815305469545455,-6.645702258636363,3.9893854,3.9893854,,0.7157869579836351,False,3.6729695648959275,8.826658798432833,28.112894,90.0,90.0,84.41211794194487,907.0903449145651,
1.2177,2dm-4113,mp-9479,mp-9479,top-down,Mg(AlSe2)2,Al2 Mg1 Se4,AB2C4,Al-Mg-Se,3,mp-9479_top-down-relax,164,P-3m1,Al|Mg|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2177,-0.151,-1.3687,True,False,-29.7567154,-4.250959342857143,-26.41460094,-3.77351442,-4.250959342857143,-3.77351442,0.0,0.0,0.023875215714285414,0.002790924285714702,False,3.90535974,3.9053596224309985,29.62724992,90.0,90.0,59.99999900415028,391.3308127982108,
0.0,2dm-4114,mvc-1037,mvc-1037,top-down,BaV4O8,Ba1 O8 V4,AB4C8,Ba-O-V,3,mvc-1037_top-down-relax,162,P-31m,Ba|O|V,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-96.51951164,-7.424577818461539,-82.32984304,-6.3330648492307695,-7.424577818461539,-6.3330648492307695,6.0508212,6.0508212,0.029619948461538925,0.3082200776442896,True,5.65098438,5.650985041152008,24.532953,90.0,90.0,120.00000186647226,678.4669781956173,
3.0539999999999994,2dm-4115,mp-675651,mp-675651,top-down,MgPS3,Mg1 P1 S3,ABC3,Mg-P-S,3,mp-675651_top-down-relax,162,P-31m,Mg|P|S,162,P-31m,-3m,trigonal,spglib,-P 3 2,3.0539999999999994,-0.9477,-4.0017,False,False,-46.38631073,-4.638631073,-42.54571017,-4.254571017,-4.638631073,-4.254571017,0.0,0.0,0.06367472200000002,0,False,6.09257586,6.094063803576523,23.294668,90.0,90.0,60.00807108346707,749.0838163090699,
0.0,2dm-4116,mp-771797,mp-771797,top-down,MnCoO4,Co1 Mn1 O4,ABC4,Co-Mn-O,3,mp-771797_top-down-relax,10,P2/m,Co|Mn|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-37.46323496,-6.243872493333334,-30.78935951,-5.131559918333333,-6.243872493333334,-5.131559918333333,5.7543278,5.7543278,0.08327648000000032,0.17151756666666618,True,2.9108470901097747,5.0477640390985,22.016872318513535,89.13611532833822,89.99988061001365,89.99068739156623,323.4630583534228,
3.1443,2dm-4117,mvc-6844,mvc-6844,top-down,Ca(SnO2)2,Ca1 O4 Sn2,AB2C4,Ca-O-Sn,3,mvc-6844_top-down-relax,59,Pmmn,Ca|O|Sn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,3.1443,-0.1963,-3.3406,False,False,-171.12278242,-6.111527943571429,-139.44041596,-4.980014855714286,-6.111527943571429,-4.980014855714286,-0.0,-0.0,0.039228468571429254,0.1347877049999946,False,6.35308117,11.83318065,25.541742,90.0,90.0,90.0,1920.1555526969823,
1.0705999999999998,2dm-4118,mp-540793,mp-540793,top-down,VCl2O,Cl2 O1 V1,ABC2,Cl-O-V,3,mp-540793_top-down-relax,47,Pmmm,Cl|O|V,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,1.0705999999999998,-4.4455,-5.5161,False,False,-21.52026056,-5.38006514,-18.13057033,-4.5326425825,-5.38006514,-4.5326425825,1.0035019,1.0035019,0.060330299999999504,0.09640418843749998,True,3.49539035,3.63245729,23.33089924,90.0,90.0,90.0,296.22907169297775,
2.9668,2dm-4119,mvc-10066,mvc-10066,top-down,CaTi4O9,Ca1 O9 Ti4,AB4C9,Ca-O-Ti,3,mvc-10066_top-down-relax,85,P4/n,Ca|O|Ti,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,2.9668,-2.0769,-5.0437,False,False,-237.93835777,-8.497798491785714,-210.79767204,-7.528488287142857,-8.497798491785714,-7.528488287142857,0.0,0.0,0.1673671246428574,0.1667397322321431,False,8.5255057,8.5255057,26.682466,90.0,90.0,90.0,1939.394961072932,
3.0277000000000003,2dm-4120,mp-761656,mp-761656,top-down,Li4Co(PO4)2,Co1 Li4 O8 P2,AB2C4D8,Co-Li-O-P,4,mp-761656_top-down-relax,2,P-1,Co|Li|O|P,2,P-1,-1,triclinic,spglib,-P 1,3.0277000000000003,-1.0096,-4.0373,False,False,-94.97574655,-6.3317164366666665,-86.45370657,-5.763580438,-6.3317164366666665,-5.763580438,2.9998403,2.9998403,0.10150640866666727,0.11667857608333243,True,4.848666801789925,6.097854810267427,24.54538,90.0,90.0,93.0358179734489,724.7016881479707,
2.8388000000000004,2dm-4121,mp-626550,mp-626550,top-down,Ti3H2O7,H2 O7 Ti3,A2B3C7,H-O-Ti,3,mp-626550_top-down-relax,6,Pm,H|O|Ti,6,Pm,m,monoclinic,spglib,P -2y,2.8388000000000004,-1.2925,-4.1313,False,,,,-171.39730423,-7.141554342916667,,-7.141554342916667,-0.0,-0.0,0.09171960291666625,,False,3.77119251,9.3598182,29.381533,90.0,90.0,90.0,1037.0998407615073,
0.0,2dm-4122,mp-767220,mp-767220,top-down,Mn(PO4)2,Mn1 O8 P2,AB2C8,Mn-O-P,3,mp-767220_top-down-relax,2,P-1,Mn|O|P,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-73.78910619,-6.708100562727273,-66.69645732,-6.063314301818181,-6.708100562727273,-6.063314301818181,2.9050737,2.9050737,0.1876472790909096,0.2129745507954537,True,4.77930271721155,4.937374486508728,26.001222,90.0,90.0,64.4455521036757,553.535556741444,
0.5923999999999998,2dm-4123,mp-3779,mp-3779,top-down,CrSiTe3,Cr1 Si1 Te3,ABC3,Cr-Si-Te,3,mp-3779_top-down-relax,162,P-31m,Cr|Si|Te,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.5923999999999998,-1.3721,-1.9645,False,False,-50.74372671,-5.074372671,-42.61113106,-4.261113106,-5.074372671,-4.261113106,6.0011081,6.0011081,0.08655135999999963,0,False,6.835047800000001,6.8350485209100444,23.449376,90.0,90.0,59.999998655300764,948.7353313495053,
0.0,2dm-4124,mp-9810,mp-9810,top-down,TlFeSe2,Fe1 Se2 Tl1,ABC2,Fe-Se-Tl,3,mp-9810_top-down-relax,12,C2/m,Fe|Se|Tl,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-37.52233455,-4.69029181875,-26.54260566,-3.3178257075,-4.69029181875,-3.3178257075,2.0000838,2.0000838,,0.08186146087500212,False,5.22267755,6.349308386667443,24.409286,90.0,90.0,114.28521672170068,737.7952817995906,
2.9249,2dm-4125,mp-559030,mp-559030,top-down,KB(CO2)4,B1 C4 K1 O8,ABC4D8,B-C-K-O,4,mp-559030_top-down-relax,51,Pmma,B|C|K|O,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.9249,-2.9096,-5.8345,True,False,-208.87315429,-7.459755510357143,-196.16573744,-7.005919194285714,-7.459755510357143,-7.005919194285714,-0.0,-0.0,0.07722393892857138,0.08207195136278145,False,8.20120899,11.03891791,22.83867176,90.0,90.0,90.0,2067.6414299771577,
3.5769,2dm-4126,mp-776083,mp-776083,top-down,HfSnO3,Hf1 O3 Sn1,ABC3,Hf-O-Sn,3,mp-776083_top-down-relax,162,P-31m,Hf|O|Sn,162,P-31m,-3m,trigonal,spglib,-P 3 2,3.5769,0.3641,-3.2128,False,False,-83.48519008,-8.348519008,-73.38362929,-7.3383629290000005,-8.348519008,-7.3383629290000005,-0.0,-0.0,0.03729000599999921,0.06534706149999892,False,5.417321140298715,5.417287992974233,24.419966,90.0,90.0,59.999031274496915,620.6374140381923,
0.48800000000000043,2dm-4127,mvc-480,mvc-480,top-down,Nb2CrO8,Cr1 Nb2 O8,AB2C8,Cr-Nb-O,3,mvc-480_top-down-relax,13,P2/c,Cr|Nb|O,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.48800000000000043,-4.797,-5.285,True,False,-173.04762935,-7.865801334090909,-153.70642758,-6.986655799090909,-7.865801334090909,-6.986655799090909,-0.0010688,-0.0010688,0.03310120045454479,0.25857571579545535,True,4.9074976772539,5.954751041319811,27.47357,90.0,90.0,90.01785527706181,802.8580889143132,
1.9062999999999999,2dm-4128,mp-863878,mp-863878,top-down,VF4,F4 V1,AB4,F-V,2,mp-863878_top-down-relax,14,P2_1/c,F|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.9062999999999999,-5.0407,-6.947,True,False,-111.86944243,-5.5934721215000005,-88.25844159,-4.4129220795,-5.5934721215000005,-4.4129220795,4.0017979,4.0017979,0.03752014949999971,0.04449652949999994,True,4.91804213,9.65755708,24.488841,90.0,90.0,90.0,1163.128667605977,
3.8321,2dm-4129,mp-753858,mp-753858,top-down,TiOF2,F2 O1 Ti1,ABC2,F-O-Ti,3,mp-753858_top-down-relax,4,P2_1,F|O|Ti,4,P2_1,2,monoclinic,spglib,P 2yb,3.8321,-3.9297,-7.7618,False,False,-117.13035882,-7.32064742625,-99.899006,-6.243687875,-7.32064742625,-6.243687875,0.0,0.0,0.08458231999999999,0.05965167968749885,False,5.15214772547587,8.77591184,26.176387807306536,90.0,88.09103033011608,90.0,1182.903128152077,
3.0411,2dm-4130,mp-632760,mp-632760,top-down,Na2H6PtO6,H6 Na2 O6 Pt1,AB2C6D6,H-Na-O-Pt,4,mp-632760_top-down-relax,147,P-3,H|Na|O|Pt,147,P-3,-3,trigonal,spglib,-P 3,3.0411,-0.8061,-3.8472,True,False,-74.7982054,-4.986547026666667,-66.807174,-4.4538116,-4.986547026666667,-4.4538116,-0.0,-0.0,0.07085609266666726,0.02306685916666673,False,5.7445527300000006,5.744553080043152,23.754567,90.0,90.0,119.9999980192871,678.8756408665918,
0.0,2dm-4131,mvc-4397,mvc-4397,top-down,CaSb2O5,Ca1 O5 Sb2,AB2C5,Ca-O-Sb,3,mvc-4397_top-down-relax,25,Pmm2,Ca|O|Sb,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-47.72758466,-5.9659480825,-42.55434596,-5.319293245,-5.9659480825,-5.319293245,-9e-07,-9e-07,0.07343537062499994,0.3096308851562517,False,3.813154413948912,5.095202087601326,24.11001385740087,89.93430987341446,89.90185798675203,89.92983009772001,468.42710708621036,
1.2528,2dm-4132,mp-755646,mp-755646,top-down,LiCuO,Cu1 Li1 O1,ABC,Cu-Li-O,3,mp-755646_top-down-relax,51,Pmma,Cu|Li|O,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,1.2528,-0.516,-1.7688,False,False,-28.00112748,-4.66685458,-19.04746697,-3.1745778283333332,-4.66685458,-3.1745778283333332,-0.0,-0.0,0.15315807999999986,0.1868312841666686,False,3.5343092,5.23059665,21.8965546,90.0,90.0,90.0,404.79166082358205,
3.0591,2dm-4133,mp-985571,mp-985571,top-down,LiAg(CO2)2,Ag1 C2 Li1 O4,ABC2D4,Ag-C-Li-O,4,mp-985571_top-down-relax,4,P2_1,Ag|C|Li|O,4,P2_1,2,monoclinic,spglib,P 2yb,3.0591,-2.2103,-5.2694,False,False,-104.03018332,-6.5018864575,-93.34967943,-5.834354964375,-6.5018864575,-5.834354964375,0.0,0.0,,0.19705055859375076,False,5.31968617,10.788915724530444,20.49481848680975,89.34614930106959,90.0,90.0,1176.1957600354908,
0.0,2dm-4134,mp-767780,mp-767780,top-down,KV4O10,K1 O10 V4,AB4C10,K-O-V,3,mp-767780_top-down-relax,38,Amm2,K|O|V,38,Amm2,mm2,orthorhombic,spglib,A 2 -2,0.0,,,False,True,-108.32668123,-7.221778748666667,-92.71133984,-6.180755989333333,-7.221778748666667,-6.180755989333333,1.002343,1.002343,0.06108740333333351,0.05033963822222276,True,3.67060832,6.011699036074877,28.291153,90.0,90.0,107.77553249165929,594.4856773856477,
0.6076,2dm-4135,mvc-2345,mvc-2345,top-down,Ta2TiZn2O8,O8 Ta2 Ti1 Zn2,AB2C2D8,O-Ta-Ti-Zn,4,mvc-2345_top-down-relax,2,P-1,O|Ta|Ti|Zn,2,P-1,-1,triclinic,spglib,-P 1,0.6076,-0.9985,-1.6061,False,False,-206.4891234,-7.941889361538462,-180.68820125,-6.949546201923076,-7.941889361538462,-6.949546201923076,-0.0001212,-0.0001212,,0.18915606685897046,False,5.040469983950391,5.722680175657218,28.934633738460665,90.03225699149361,88.36546466823967,88.4131286965086,833.9591167787341,
1.8226999999999998,2dm-4136,mp-762,mp-762,top-down,PtS2,Pt1 S2,AB2,Pt-S,2,mp-762_top-down-relax,164,P-3m1,Pt|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.8226999999999998,-2.0497,-3.8724,False,False,-15.36220707,-5.12073569,-13.54647729,-4.51549243,-5.12073569,-4.51549243,0.0,0.0,0.09770324999999946,0,False,3.55914874,3.559148709959851,22.66250717,90.0,90.0,120.00000027920166,248.61702035831192,
0.0,2dm-4137,mvc-11965,mvc-11965,top-down,MgMn2O5,Mg1 Mn2 O5,AB2C5,Mg-Mn-O,3,mvc-11965_top-down-relax,59,Pmmn,Mg|Mn|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-101.11685819,-6.319803636875,-82.00730889,-5.125456805625,-6.319803636875,-5.125456805625,12.0002176,12.0002176,,0.5668123526562496,True,3.8063364,11.18142357,24.009411,90.0,90.0,90.0,1021.8467635219298,
0.27949999999999986,2dm-4138,mp-540922,mp-540922,top-down,CrTe3,Cr1 Te3,AB3,Cr-Te,2,mp-540922_top-down-relax,53,Pmna,Cr|Te,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.27949999999999986,-1.8086,-2.0881,False,False,-156.42469044,-4.88827157625,-125.66928009,-3.9271650028125,-4.88827157625,-3.9271650028125,24.0178431,24.0178431,0.09717537875000026,0.021250127500000104,False,11.45523515,11.629382777032015,24.424894780321164,90.07588336961943,90.0,90.0,3253.8160324469663,
2.0226,2dm-4139,mp-766941,mp-766941,top-down,Li4VF8,F8 Li4 V1,AB4C8,F-Li-V,3,mp-766941_top-down-relax,3,P2,F|Li|V,3,P2,2,monoclinic,spglib,P 2y,2.0226,-3.9309,-5.9535,True,False,-65.84398187,-5.064921682307692,-54.31588636,-4.178145104615385,-5.064921682307692,-4.178145104615385,1.0004528,1.0004528,,0.13560729653845804,True,5.033339136215485,5.177170484070625,25.805363,90.0,90.0,108.8273348315305,636.4688338476764,
2.1161,2dm-4140,mp-30984,mp-30984,top-down,S(IO3)2,I2 O6 S1,AB2C6,I-O-S,3,mp-30984_top-down-relax,5,C2,I|O|S,5,C2,2,monoclinic,spglib,C 2y,2.1161,-3.3562,-5.4723,False,False,-42.8985332,-4.766503688888889,-38.21130283,-4.245700314444445,-4.766503688888889,-4.245700314444445,-0.0,-0.0,0.08499043388888872,0,False,4.7171619,7.991718358897514,21.85722,90.0,90.0,72.8347751446446,787.2765653448159,
0.0,2dm-4141,mvc-1162,mvc-1162,top-down,BaAlSn4O7,Al1 Ba1 O7 Sn4,ABC4D7,Al-Ba-O-Sn,4,mvc-1162_top-down-relax,156,P3m1,Al|Ba|O|Sn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-77.19147236,-5.9378055661538465,-63.69385796,-4.899527535384616,-5.9378055661538465,-4.899527535384616,9e-07,9e-07,,0.3295327330288558,False,6.07021313,6.070212971730209,23.591301,90.0,90.0,119.9999954674715,752.8187227087586,
0.806,2dm-4142,mp-570930,mp-570930,top-down,Bi2Pb2Se5,Bi2 Pb2 Se5,A2B2C5,Bi-Pb-Se,3,mp-570930_top-down-relax,164,P-3m1,Bi|Pb|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.806,-0.1487,-0.9547,False,False,-36.80883167,-4.089870185555555,-28.17339659,-3.1303773988888888,-4.089870185555555,-3.1303773988888888,-0.0,-0.0,0.039146915555555495,0.004422498888888349,False,4.25143457,4.251434402827547,34.26055175,90.0,90.0,120.00000122293382,536.2853846403382,
0.0,2dm-4143,mp-30485,mp-30485,top-down,Ca3Zn,Ca3 Zn1,AB3,Ca-Zn,2,mp-30485_top-down-relax,59,Pmmn,Ca|Zn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-13.37336896,-1.67167112,1.55579135,0.19447391875,-1.67167112,0.19447391875,7e-07,7e-07,,0.16289988124999977,False,3.98814598,9.94777985,24.8035,90.0,90.0,90.0,984.0341720175875,
3.0854999999999997,2dm-4144,mp-762217,mp-762217,top-down,Li2P4WO13,Li2 O13 P4 W1,AB2C4D13,Li-O-P-W,4,mp-762217_top-down-relax,2,P-1,Li|O|P|W,2,P-1,-1,triclinic,spglib,-P 1,3.0854999999999997,-0.2383,-3.3238,True,False,-281.11815603,-7.027953900750001,-261.56305242,-6.5390763105000005,-7.027953900750001,-6.5390763105000005,3.9983429,3.9983429,,0.053264415333331705,True,5.082693221673679,7.978210524439565,32.873337,90.0,90.0,99.41044219057464,1315.1004535748452,
4.4649,2dm-4145,mp-757145,mp-757145,top-down,SmH2ClO2,Cl1 H2 O2 Sm1,ABC2D2,Cl-H-O-Sm,4,mp-757145_top-down-relax,11,P2_1/m,Cl|H|O|Sm,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,4.4649,-0.7443,-5.2092,True,False,-70.8468707,-5.903905891666667,-65.68191646,-5.473493038333333,-5.903905891666667,-5.473493038333333,-0.0,-0.0,0.10535534291666693,0.023987138749999914,False,3.69222307,6.349420745544926,25.7009321619404,91.34548720740463,90.0,90.0,602.3531065527245,
2.9731,2dm-4146,mp-761828,mp-761828,top-down,LiCoPO4,Co1 Li1 O4 P1,ABCD4,Co-Li-O-P,4,mp-761828_top-down-relax,147,P-3,Co|Li|O|P,147,P-3,-3,trigonal,spglib,-P 3,2.9731,-0.9969,-3.97,False,False,-92.06705474,-6.576218195714286,-82.50396587,-5.893140419285714,-6.576218195714286,-5.893140419285714,6.0164356,6.0164356,0.04152281928571444,0.06986219517858494,True,5.155453860000001,5.155454544019881,26.379519,90.0,90.0,59.99999770665662,607.1994373783542,
0.0,2dm-4147,mp-6027,mp-6027,top-down,Ba2Tl2CuO6,Ba2 Cu1 O6 Tl2,AB2C2D6,Ba-Cu-O-Tl,4,mp-6027_top-down-relax,53,Pmna,Ba|Cu|O|Tl,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.0,,,False,True,-105.94400871,-4.815636759545455,-81.11729753,-3.687149887727273,-4.815636759545455,-3.687149887727273,-0.0,-0.0,0.5135246318181821,0.4484688919191786,False,5.56798315,5.55364885,33.62256582,90.0,90.0,90.0,1039.697934468108,
0.0,2dm-4148,mp-29772,mp-29772,top-down,YGe3,Ge3 Y1,AB3,Ge-Y,2,mp-29772_top-down-relax,25,Pmm2,Ge|Y,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-20.27916942,-5.069792355,-11.19265435,-2.7981635875,-5.069792355,-2.7981635875,2.5e-06,2.5e-06,,0.4931610479166668,False,4.19344506,3.9220386,23.198713,90.0,90.0,90.0,381.5458316010283,
3.0669,2dm-4149,mp-757173,mp-757173,top-down,Sb5O7F,F1 O7 Sb5,AB5C7,F-O-Sb,3,mp-757173_top-down-relax,2,P-1,F|O|Sb,2,P-1,-1,triclinic,spglib,-P 1,3.0669,0.8011,-2.2658,False,False,-149.90830369,-5.765703988076923,-136.03471396,-5.232104383076924,-5.765703988076923,-5.232104383076924,-0.0,-0.0,,0.08145559908653954,False,4.130001582036304,12.778547041329336,26.416393,90.0,90.0,98.94489163630281,1377.1812196472347,
1.3991999999999998,2dm-4150,mp-23635,mp-23635,top-down,TlRe6Se8Cl3,Cl3 Re6 Se8 Tl1,AB3C6D8,Cl-Re-Se-Tl,4,mp-23635_top-down-relax,2,P-1,Cl|Re|Se|Tl,2,P-1,-1,triclinic,spglib,-P 1,1.3991999999999998,-1.6632,-3.0624,False,False,-240.81366465,-6.689268462499999,-206.19197654,-5.7275549038888895,-6.689268462499999,-5.7275549038888895,0.0,0.0,,0.0030580661111132557,False,9.029839142350795,11.031697833659745,28.361839,90.0,90.0,109.38818828561847,2665.032454696522,
2.1677,2dm-4151,mp-778409,mp-778409,top-down,LiVF4,F4 Li1 V1,ABC4,F-Li-V,3,mp-778409_top-down-relax,51,Pmma,F|Li|V,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.1677,-2.9706,-5.1383,False,False,-66.74450554,-5.562042128333334,-53.6709798,-4.4725816499999995,-5.562042128333334,-4.4725816499999995,4.0144461,4.0144461,0.13689411250000028,0.16581390916666727,True,6.18008862,7.00184648,22.630637,90.0,90.0,90.0,979.2736427875183,
3.1908000000000003,2dm-4152,mp-770401,mp-770401,top-down,SbPO4,O4 P1 Sb1,ABC4,O-P-Sb,3,mp-770401_top-down-relax,26,Pmc2_1,O|P|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,3.1908000000000003,-2.2539,-5.4447,True,False,-79.99419522,-6.666182934999999,-73.89163094,-6.157635911666667,-6.666182934999999,-6.157635911666667,-0.0,-0.0,0.21643125541666652,0.11798005666666622,False,4.73742595,9.70217864,22.399367,90.0,90.0,90.0,1029.5500092766856,
0.14730000000000043,2dm-4153,mvc-4985,mvc-4985,top-down,ZnCu(SiO3)2,Cu1 O6 Si2 Zn1,ABC2D6,Cu-O-Si-Zn,4,mvc-4985_top-down-relax,13,P2/c,Cu|O|Si|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.14730000000000043,-4.2825,-4.4298,True,False,-129.57188037,-6.4785940185,-111.22900602,-5.561450301,-6.4785940185,-5.561450301,1.9989803,1.9989803,0.20180118900000021,0.2127500739166619,False,5.014113359658304,9.604287614507651,24.955317,90.0,90.0,98.42588794276774,1188.8012091009164,
0.0,2dm-4154,mvc-3381,mvc-3381,top-down,Re2O7,O7 Re2,A2B7,O-Re,2,mvc-3381_top-down-relax,51,Pmma,O|Re,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-143.64983879,-7.980546599444444,-128.44896147,-7.136053415,-7.980546599444444,-7.136053415,-1.58e-05,-1.58e-05,0.04182121611111089,0.12522094791666838,False,5.23648414,5.38721113,27.06110639,90.0,90.0,90.0,763.3950463599263,
0.7689,2dm-4155,mp-8211,mp-8211,top-down,GaGeTe,Ga1 Ge1 Te1,ABC,Ga-Ge-Te,3,mp-8211_top-down-relax,164,P-3m1,Ga|Ge|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.7689,-0.9685,-1.7374,False,False,-23.04137321,-3.8402288683333334,-12.43667973,-2.072779955,-3.8402288683333334,-2.072779955,-0.0,-0.0,0.03381260000000008,0.0037317649999999425,False,4.11314323,4.113143861509543,28.289136,90.0,90.0,59.999997116860136,414.47470899463855,
0.0,2dm-4156,mp-771871,mp-771871,top-down,FeCoO4,Co1 Fe1 O4,ABC4,Co-Fe-O,3,mp-771871_top-down-relax,10,P2/m,Co|Fe|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-35.17659353,-5.862765588333333,-28.2016243,-4.700270716666666,-5.862765588333333,-4.700270716666666,4.9998518,4.9998518,0.05338391166666767,0.14131407406249963,True,2.91208468,5.01724463,21.890423,90.0,90.0,90.0,319.8331166691013,
3.1172,2dm-4157,mp-756437,mp-756437,top-down,SrLaBr5,Br5 La1 Sr1,ABC5,Br-La-Sr,3,mp-756437_top-down-relax,11,P2_1/m,Br|La|Sr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.1172,-2.0081,-5.1253,False,False,-58.00277601,-4.143055429285714,-50.19881756,-3.585629825714286,-4.143055429285714,-3.585629825714286,0.0,0.0,0.0780167271428569,0.0492608860714272,False,4.39307789,15.99443172,25.012774,90.0,90.0,90.0,1757.5171711614823,
2.4938000000000002,2dm-4158,mp-555390,mp-555390,top-down,TcO3F,F1 O3 Tc1,ABC3,F-O-Tc,3,mp-555390_top-down-relax,14,P2_1/c,F|O|Tc,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.4938000000000002,-4.4091,-6.9029,False,False,-136.77984863,-6.8389924315,-118.30428076,-5.915214038,-6.8389924315,-5.915214038,-0.0,-0.0,0.0435433999999999,0.023597787374999513,False,5.05361637,9.29669762,24.672042,90.0,90.0,90.0,1159.1404778302847,
2.5292,2dm-4159,mp-762843,mp-762843,top-down,LiFeP2O7,Fe1 Li1 O7 P2,ABC2D7,Fe-Li-O-P,4,mp-762843_top-down-relax,2,P-1,Fe|Li|O|P,2,P-1,-1,triclinic,spglib,-P 1,2.5292,-2.5733,-5.1025,False,False,-149.90309331,-6.813776968636364,-134.59088862,-6.117767664545454,-6.813776968636364,-6.117767664545454,9.99801,9.99801,0.13444788909091,0.14450053045454503,True,7.406964082041404,8.594646878783896,25.211376,90.0,90.0,60.330891962913185,1394.5493415516162,
0.0,2dm-4160,mp-763559,mp-763559,top-down,Li2V(PO4)2,Li2 O8 P2 V1,AB2C2D8,Li-O-P-V,4,mp-763559_top-down-relax,147,P-3,Li|O|P|V,147,P-3,-3,trigonal,spglib,-P 3,0.0,,,False,True,-85.28158016,-6.560121550769231,-77.60527639,-5.9696366453846155,-6.560121550769231,-5.9696366453846155,0.0278502,0.0278502,0.43201049999999963,0.44098570711539953,True,4.897767594786523,4.876504409578945,30.104583,90.0,90.0,119.66746902363609,624.7633524422782,
2.3629,2dm-4161,mp-755705,mp-755705,top-down,SrLaI5,I5 La1 Sr1,ABC5,I-La-Sr,3,mp-755705_top-down-relax,11,P2_1/m,I|La|Sr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.3629,-1.4757,-3.8386,False,False,-50.66548644,-3.6189633171428572,-42.39503147,-3.0282165335714284,-3.6189633171428572,-3.0282165335714284,0.0,0.0,0.07604473714285742,0.03236260107142774,False,4.59941005,17.21407433850943,25.510512564484618,90.10860913523474,90.0,90.0,2019.780655258992,
0.0,2dm-4162,mvc-353,mvc-353,top-down,BaTl(CoO3)2,Ba1 Co2 O6 Tl1,ABC2D6,Ba-Co-O-Tl,4,mvc-353_p1_top-down-relax,6,Pm,Ba|Co|O|Tl,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-101.63410977,-5.0817054885,-81.63651688,-4.081825844,-5.0817054885,-4.081825844,14.2011067,14.2011067,,0.5827715856875093,True,3.6745497471557593,3.682933702889346,64.918417,90.0,90.0,89.97764673124637,878.5488622949237,
0.0,2dm-4163,mp-7574,mp-7574,top-down,AlBMo,Al1 B1 Mo1,ABC,Al-B-Mo,3,mp-7574_top-down-relax,51,Pmma,Al|B|Mo,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-43.11205629,-7.185342715,-37.74489221,-6.290815368333334,-7.185342715,-6.290815368333334,0.0001168,0.0001168,0.3676071149999993,0.30612578625000264,False,3.04493741,3.13198054,25.569286,90.0,90.0,90.0,243.84621893483816,
0.0,2dm-4164,mvc-3500,mvc-3500,top-down,CrO2,Cr1 O2,AB2,Cr-O,2,mvc-3500_top-down-relax,191,P6/mmm,Cr|O,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-17.00751783,-5.66917261,-13.38401699,-4.461338996666666,-5.66917261,-4.461338996666666,1.7889724,1.7889724,0.08628484500000067,1.749459579999999,True,3.3105756300000015,3.3105765925307375,23.300608,90.0,90.0,120.00000502958082,221.15920343747953,
0.0,2dm-4165,mp-763398,mp-763398,top-down,Li2Cr3(CO3)6,C6 Cr3 Li2 O18,A2B3C6D18,C-Cr-Li-O,4,mp-763398_top-down-relax,2,P-1,C|Cr|Li|O,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-215.05346264,-7.415636642758621,-196.95471544,-6.791541911724138,-7.415636642758621,-6.791541911724138,8.0082278,8.0082278,,0.07121027431033511,True,4.72777598153745,12.51889543724533,23.601052103705,90.28428508242143,90.00769784238075,79.16795564005766,1371.9581983010614,
3.0278,2dm-4166,mp-642654,mp-642654,top-down,SrH2O3,H2 O3 Sr1,AB2C3,H-O-Sr,3,mp-642654_top-down-relax,26,Pmc2_1,H|O|Sr,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,3.0278,-0.0827,-3.1105,False,False,-63.45612085,-5.288010070833333,-58.17352796,-4.847793996666667,-5.288010070833333,-4.847793996666667,-0.0,-0.0,-0.23431074333333335,0.012354973541667924,False,3.69666768,5.953761936418072,21.116066028463564,89.95471411143609,90.0,90.0,464.74502708139397,
3.0970000000000004,2dm-4167,mp-554108,mp-554108,top-down,LiRe(OF2)2,F4 Li1 O2 Re1,ABC2D4,F-Li-O-Re,4,mp-554108_top-down-relax,113,P-42_1m,F|Li|O|Re,113,P-42_1m,-42m,tetragonal,spglib,P -4 2ab,3.0970000000000004,-3.667,-6.764,False,False,-99.08119317,-6.192574573125,-84.85797069,-5.303623168125,-6.192574573125,-5.303623168125,0.0,0.0,0.02725978249999983,0,False,4.71715838,4.71715838,27.120972,90.0,90.0,90.0,603.4845644348073,
1.2569,2dm-4168,mp-557049,mp-557049,top-down,CdSbS2Cl,Cd1 Cl1 S2 Sb1,ABCD2,Cd-Cl-S-Sb,4,mp-557049_top-down-relax,26,Pmc2_1,Cd|Cl|S|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.2569,-2.1945,-3.4514,True,False,-34.99381787,-3.499381787,-28.31686041,-2.831686041,-3.499381787,-2.831686041,0.0,0.0,0.2148319635,0.11160530800000101,False,3.783645,10.33986719,25.525211,90.0,90.0,90.0,998.6071777432087,
2.4513000000000003,2dm-4169,mp-620029,mp-620029,top-down,MoCl2,Cl2 Mo1,AB2,Cl-Mo,2,mp-620029_top-down-relax,127,P4/mbm,Cl|Mo,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,2.4513000000000003,-2.0921,-4.5434,False,False,-207.72069574,-5.770019326111111,-175.37190337,-4.871441760277778,-5.770019326111111,-4.871441760277778,0.0,0.0,0.0660723302777777,0,False,11.38145875,11.38829644,28.499779,90.0,90.0,90.0,3694.0110006828254,
1.1614,2dm-4170,mp-618075,mp-618075,top-down,InCu(MoO4)2,Cu1 In1 Mo2 O8,ABC2D8,Cu-In-Mo-O,4,mp-618075_top-down-relax,13,P2/c,Cu|In|Mo|O,13,P2/c,2/m,monoclinic,spglib,-P 2yc,1.1614,-2.2781,-3.4395,False,False,-154.57492045,-6.440621685416667,-127.78347883,-5.324311617916667,-6.440621685416667,-5.324311617916667,-0.0,-0.0,0.10878398958333335,0.06549370291666179,True,4.938307393643827,9.914180050478771,24.419816,90.0,90.0,97.7033471800422,1184.7866985476492,
2.1768999999999994,2dm-4171,mvc-11970,mvc-11970,top-down,V2ZnO5,O5 V2 Zn1,AB2C5,O-V-Zn,3,mvc-11970_top-down-relax,59,Pmmn,O|V|Zn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.1768999999999994,-3.2905,-5.4674,False,False,-108.04997523,-6.753123451875,-88.6895806,-5.5430987875,-6.753123451875,-5.5430987875,4.0000681,4.0000681,,0.2154330049999995,True,3.80783676,11.48341988,24.246886,90.0,90.0,90.0,1060.2433016355649,
0.5473999999999997,2dm-4172,mp-573321,mp-573321,top-down,TePdI2,I2 Pd1 Te1,ABC2,I-Pd-Te,3,mp-573321_top-down-relax,2,P-1,I|Pd|Te,2,P-1,-1,triclinic,spglib,-P 1,0.5473999999999997,-2.003,-2.5504,False,False,-24.71152462,-3.0889405775,-18.4157544,-2.3019693,-3.0889405775,-2.3019693,0.0,0.0,0.07403026749999997,0.014960530250000659,False,4.089424507895798,7.029119708167795,27.64694384660906,91.99697842418657,87.07683267593553,88.4665308958244,792.8725131237461,
2.1953,2dm-4173,mp-776621,mp-776621,top-down,LiVF4,F4 Li1 V1,ABC4,F-Li-V,3,mp-776621_top-down-relax,14,P2_1/c,F|Li|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.1953,-2.7582,-4.9535,True,False,-136.10039657,-5.670849857083333,-111.18425567,-4.632677319583333,-5.670849857083333,-4.632677319583333,8.0068642,8.0068642,,0.05700618041666772,True,5.05915491,7.33157757,26.034713,90.0,90.0,90.0,965.6688134418698,
0.0,2dm-4174,mvc-5157,mvc-5157,top-down,VZnO2,O2 V1 Zn1,ABC2,O-V-Zn,3,mvc-5157_top-down-relax,1,P1,O|V|Zn,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-96.34781635,-6.021738521875,-74.09339367,-4.630837104375,-6.021738521875,-4.630837104375,5.0694114,5.0694114,0.1603449462500004,0.33156026312499964,True,2.9060186556996386,7.351941410819416,29.303386472311107,89.87147465386798,89.34295354182991,101.64242710904351,613.1357727929054,
3.2106,2dm-4175,mp-859134,mp-859134,top-down,LiMnPO4,Li1 Mn1 O4 P1,ABCD4,Li-Mn-O-P,4,mp-859134_top-down-relax,11,P2_1/m,Li|Mn|O|P,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.2106,-0.2765,-3.4871,True,False,-98.82235628,-7.058739734285714,-87.92816,-6.280582857142858,-7.058739734285714,-6.280582857142858,9.9978953,9.9978953,0.11557192857142784,0.12349061642858139,True,4.9153002530182235,6.29649524,23.113941172340606,90.0,90.85841574997657,90.0,715.2768858763736,
0.0,2dm-4176,mp-997101,mp-997101,top-down,AgO2F,Ag1 F1 O2,ABC2,Ag-F-O,3,mp-997101_top-down-relax,11,P2_1/m,Ag|F|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-32.72193667,-4.09024208375,-23.85894182,-2.9823677275,-4.09024208375,-2.9823677275,2.5834577,2.5834577,0.07869394500000038,0,False,3.89711879,4.590966527720229,25.45970721648653,89.61151788942549,90.0,90.0,455.50294844745326,
0.0,2dm-4177,mp-610469,mp-610469,top-down,CeBiS2O,Bi1 Ce1 O1 S2,ABCD2,Bi-Ce-O-S,4,mp-610469_top-down-relax,129,P4/nmm,Bi|Ce|O|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-62.74968278,-6.274968278,-55.57247281,-5.557247281,-6.274968278,-5.557247281,1.7896609,1.7896609,0.07125137299999906,0.06243262995833554,False,3.99459954,3.99459954,30.14244821,90.0,90.0,90.0,480.9777857766624,
1.7371000000000003,2dm-4178,mp-7868,mp-7868,top-down,PtO2,O2 Pt1,AB2,O-Pt,2,mp-7868_top-down-relax,164,P-3m1,O|Pt,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.7371000000000003,-3.1653,-4.9024,False,False,-17.32922744,-5.7764091466666665,-14.57670111,-4.85890037,-5.7764091466666665,-4.85890037,0.0,0.0,0.08064783833333333,0.004909429999999659,False,3.1582415,3.158241137168801,21.895886,90.0,90.0,119.99999332623045,189.14018357323553,
1.9965999999999997,2dm-4179,mp-989196,mp-989196,top-down,SbClO,Cl1 O1 Sb1,ABC,Cl-O-Sb,3,mp-989196_top-down-relax,129,P4/nmm,Cl|O|Sb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.9965999999999997,-1.2211,-3.2177,False,False,-28.61148303,-4.768580505,-26.23208405,-4.372014008333333,-4.768580505,-4.372014008333333,-0.0,-0.0,0.06019833000000041,0.04328123111111104,False,3.77599857,3.77599857,25.241912,90.0,90.0,90.0,359.90335127606886,
0.0,2dm-4180,mvc-12566,mvc-12566,top-down,ZnNi2O5,Ni2 O5 Zn1,AB2C5,Ni-O-Zn,3,mvc-12566_top-down-relax,59,Pmmn,Ni|O|Zn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-72.45206228,-4.5282538925,-48.97367007,-3.060854379375,-4.5282538925,-3.060854379375,8.0103368,8.0103368,0.04355336875000004,0.1326402842187493,True,3.86706762,10.68520461,23.487872,90.0,90.0,90.0,970.5284719520884,
0.006400000000000183,2dm-4181,mvc-10701,mvc-10701,top-down,MgFe4O9,Fe4 Mg1 O9,AB4C9,Fe-Mg-O,3,mvc-10701_top-down-relax,13,P2/c,Fe|Mg|O,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.006400000000000183,-5.1358,-5.1422,False,False,-165.28866226,-5.903166509285714,-128.52696487,-4.590248745357143,-5.903166509285714,-4.590248745357143,32.0018389,32.0018389,0.14458550392857106,0.36841023589285804,True,8.228506233559415,8.58040678931408,27.049031,90.0,90.0,94.2430876384154,1904.5334641942293,
4.3643,2dm-4182,mp-3439,mp-3439,top-down,SbPO4,O4 P1 Sb1,ABC4,O-P-Sb,3,mp-3439_top-down-relax,11,P2_1/m,O|P|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,4.3643,-0.2672,-4.6315,False,False,-81.05271205,-6.754392670833333,-75.35522913,-6.2796024274999995,-6.754392670833333,-6.2796024274999995,-0.0,-0.0,0.10311810416666756,0,False,4.83012407317568,6.79198283,22.993543578541964,90.0,90.14713904360976,90.0,754.3264572410324,
2.572,2dm-4183,mp-541912,mp-541912,top-down,ZrBrN,Br1 N1 Zr1,ABC,Br-N-Zr,3,mp-541912_top-down-relax,164,P-3m1,Br|N|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.572,-0.3971,-2.9691,False,False,-46.67136964,-7.778561606666667,-42.88696588,-7.147827646666666,-7.778561606666667,-7.147827646666666,-0.0,-0.0,0.035393963333334,0,False,3.67616306,3.676162758264683,26.605318,90.0,90.0,59.99999728485252,311.3784638748323,
0.0,2dm-4184,mvc-3013,mvc-3013,top-down,Ta2CrO8,Cr1 O8 Ta2,AB2C8,Cr-O-Ta,3,mvc-3013_top-down-relax,13,P2/c,Cr|O|Ta,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-182.50349403,-8.295613365000001,-165.9353608,-7.5425164,-8.295613365000001,-7.5425164,0.3590332,0.3590332,,0.3376821335227298,True,4.872191381779936,5.164452360138481,27.294749,90.0,90.0,90.02781982273723,686.795859990623,
0.0,2dm-4185,mp-765924,mp-765924,top-down,Mn2F5,F5 Mn2,A2B5,F-Mn,2,mp-765924_top-down-relax,13,P2/c,F|Mn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-82.72381013,-5.908843580714286,-63.34747172,-4.524819408571429,-5.908843580714286,-4.524819408571429,17.9996186,17.9996186,0.10392120357142787,0.11217632095238006,True,4.76159162,5.29969052,25.144703,90.0,90.0,90.0,634.5256239173822,
0.6012,2dm-4186,mp-763347,mp-763347,top-down,Li2VO2F,F1 Li2 O2 V1,ABC2D2,F-Li-O-V,4,mp-763347_top-down-relax,51,Pmma,F|Li|O|V,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.6012,-0.899,-1.5002,False,False,-72.62686232,-6.052238526666667,-61.92466964,-5.160389136666667,-6.052238526666667,-5.160389136666667,4.0002699,4.0002699,0.20924167333333354,0.18523321833333295,True,4.07030694,3.99328691,26.550635,90.0,90.0,90.0,431.55145711421306,
4.0147,2dm-4187,mp-626149,mp-626149,top-down,Mg(HO)2,H2 Mg1 O2,AB2C2,H-Mg-O,3,mp-626149_top-down-relax,156,P3m1,H|Mg|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",4.0147,-1.0794,-5.0941,True,False,-25.65743198,-5.131486396,-23.06372996,-4.612745992,-5.131486396,-4.612745992,-0.0,-0.0,0.054152768000000684,0.2569723780000004,False,3.4020164,3.4020161172502594,22.817017,90.0,90.0,120.00000274933626,228.69794135752963,
2.9144,2dm-4188,mp-634859,mp-634859,top-down,CaO2,Ca1 O2,AB2,Ca-O,2,mp-634859_top-down-relax,123,P4/mmm,Ca|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,2.9144,-1.1256,-4.04,False,False,-17.46247603,-5.8208253433333335,-14.9797024,-4.993234133333334,-5.8208253433333335,-4.993234133333334,0.0,0.0,0.14337601999999983,0.040461682916665076,False,3.22551121,3.22551121,21.519415,90.0,90.0,90.0,223.88632732208248,
2.5968999999999998,2dm-4189,mp-697873,mp-697873,top-down,SnHC2O3,C2 H1 O3 Sn1,ABC2D3,C-H-O-Sn,4,mp-697873_top-down-relax,12,C2/m,C|H|O|Sn,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.5968999999999998,-0.6834,-3.2803,True,False,-186.32692303,-6.654532965357142,-170.84273574,-6.101526276428571,-6.654532965357142,-6.101526276428571,-0.0,-0.0,0.04930162428571361,0.23059296196428836,False,7.8507905,8.292622266619086,25.36280008188092,89.96079890249806,90.00000000002872,61.74737625070162,1454.499902200464,
0.0,2dm-4190,mp-8299,mp-8299,top-down,Sr4As2O,As2 O1 Sr4,AB2C4,As-O-Sr,3,mp-8299_top-down-relax,123,P4/mmm,As|O|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-20.27845823,-2.896922604285714,-13.61328065,-1.9447543785714285,-2.896922604285714,-1.9447543785714285,4.0623629,4.0623629,1.872468804285714,1.6666949914880949,False,4.89487152,4.89487152,31.980616,90.0,90.0,90.0,766.2481141864749,
3.2356999999999996,2dm-4191,mp-19373,mp-19373,top-down,LiVO3,Li1 O3 V1,ABC3,Li-O-V,3,mp-19373_top-down-relax,13,P2/c,Li|O|V,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.2356999999999996,-2.7042,-5.9399,False,False,-134.96804984,-6.748402491999999,-116.79058925,-5.8395294625,-6.748402491999999,-5.8395294625,-0.0,-0.0,,0.09279874200000027,True,5.764026817653356,9.716979578906713,27.213372,90.0,90.0,91.48009866970705,1523.683335503792,
1.3626,2dm-4192,mp-7293,mp-7293,top-down,HgPSe3,Hg1 P1 Se3,ABC3,Hg-P-Se,3,mp-7293_top-down-relax,2,P-1,Hg|P|Se,2,P-1,-1,triclinic,spglib,-P 1,1.3626,-2.1982,-3.5608,False,False,-33.55649368,-3.3556493680000004,-28.13826827,-2.813826827,-3.3556493680000004,-2.813826827,0.0,0.0,0.07773648799999977,0,False,6.6447698965280635,6.616179672169617,24.424885,90.0,90.0,60.97802247383792,938.9590255880577,
2.2392,2dm-4193,mp-32542,mp-32542,top-down,Hg2WO4,Hg2 O4 W1,AB2C4,Hg-O-W,3,mp-32542_top-down-relax,13,P2/c,Hg|O|W,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.2392,-2.9258,-5.165,True,False,-72.15504731,-5.153931950714286,-57.24011986,-4.08857999,-5.153931950714286,-4.08857999,-0.0,-0.0,0.11514590642857137,0.01986275160714257,True,4.9876699085429035,8.154777859219687,24.538068,90.0,90.0,94.09579679489426,995.4962039529869,
1.2766,2dm-4194,mp-683998,mp-683998,top-down,CuBi(PSe3)2,Bi1 Cu1 P2 Se6,ABC2D6,Bi-Cu-P-Se,4,mp-683998_top-down-relax,143,P3,Bi|Cu|P|Se,143,P3,3,trigonal,spglib,P 3,1.2766,-1.9128,-3.1894,False,False,-41.46228822,-4.146228821999999,-34.44067251,-3.444067251,-4.146228821999999,-3.444067251,0.0,0.0,,0.00024198262500085832,False,6.62963022,6.629629786018528,23.63078055,90.0,90.0,60.000002810881696,899.4712648845752,
1.041,2dm-4195,mp-9509,mp-9509,top-down,K2PAuS4,Au1 K2 P1 S4,ABC2D4,Au-K-P-S,4,mp-9509_top-down-relax,11,P2_1/m,Au|K|P|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.041,-0.0901,-1.1311,False,False,-63.84580088,-3.990362555,-53.47786891,-3.342366806875,-3.990362555,-3.342366806875,0.0,0.0,,0.1621623117499924,False,7.20162954,7.223700697149087,33.642120906857365,110.7610662202461,90.0,90.0,1636.501878940696,
2.4907,2dm-4196,mp-566762,mp-566762,top-down,V2Te2O7F2,F2 O7 Te2 V2,A2B2C2D7,F-O-Te-V,4,mp-566762_top-down-relax,2,P-1,F|O|Te|V,2,P-1,-1,triclinic,spglib,-P 1,2.4907,-2.2335,-4.7242,False,False,-80.64385607,-6.203373543846154,-69.63316646,-5.3563974199999995,-6.203373543846154,-5.3563974199999995,2.0027466,2.0027466,0.13516814076923112,0.08373689785144212,True,4.980951925290821,7.255026417149506,24.42762796312442,89.6180902538154,89.36957670894593,88.47511756006655,882.3557136659301,
2.2717,2dm-4197,mp-31013,mp-31013,top-down,U(BO3)2,B2 O6 U1,AB2C6,B-O-U,3,mp-31013_top-down-relax,5,C2,B|O|U,5,C2,2,monoclinic,spglib,C 2y,2.2717,-4.0492,-6.3209,False,False,-78.39486635,-8.710540705555555,-73.33860379,-8.148733754444443,-8.710540705555555,-8.148733754444443,0.0,0.0,0.08146398611111216,0.02696915962962798,False,4.22954335,6.679827443123704,23.5968,90.0,90.0,108.45687808381173,632.3793039677926,
1.5475999999999992,2dm-4198,mvc-13960,mvc-13960,top-down,FeF4,F4 Fe1,AB4,F-Fe,2,mvc-13960_top-down-relax,7,Pc,F|Fe,7,Pc,m,monoclinic,spglib,P -2yc,1.5475999999999992,-7.195,-8.7426,False,False,-43.47641843,-4.347641843,-30.12245479,-3.0122454789999997,-4.347641843,-3.0122454789999997,7.9990227,7.9990227,0.180278693,0.15323041276200033,True,5.1422946180605855,5.138468383756894,22.458968,90.0,90.0,89.98563092531319,593.4449336188268,
3.7233,2dm-4199,mp-696944,mp-696944,top-down,LaHBr2,Br2 H1 La1,ABC2,Br-H-La,3,mp-696944_top-down-relax,187,P-6m2,Br|H|La,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,3.7233,-0.7991,-4.5224,False,False,-18.07720207,-4.5193005175,-16.58168438,-4.145421095,-4.5193005175,-4.145421095,2.9e-06,2.9e-06,0.058954448750000665,0,False,4.1089455,4.1089454863464585,23.98890963,90.0,90.0,120.00000010992007,350.753408482127,
1.0183999999999997,2dm-4200,mp-559824,mp-559824,top-down,Au2Se3O10,Au2 O10 Se3,A2B3C10,Au-O-Se,3,mp-559824_top-down-relax,8,Cm,Au|O|Se,8,Cm,m,monoclinic,spglib,C -2y,1.0183999999999997,-4.8464,-5.8648,False,False,-72.57497776,-4.838331850666666,-61.61672669,-4.107781779333333,-4.838331850666666,-4.107781779333333,0.0,0.0,0.12555976300000005,0.0065661539166690375,False,6.36456476,9.1376414413908,24.060318,90.0,90.0,110.3809719385629,1311.6805194285807,
0.0,2dm-4201,mp-622009,mp-622009,top-down,TaNi2TeSe,Ni2 Se1 Ta1 Te1,ABCD2,Ni-Se-Ta-Te,4,mp-622009_top-down-relax,51,Pmma,Ni|Se|Ta|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-64.79908775,-6.479908775,-46.94183636,-4.694183636,-6.479908775,-4.694183636,2.2e-06,2.2e-06,0.051727657000000704,0,False,3.4664835,6.57097076,25.061684,90.0,90.0,90.0,570.8590910905068,
1.8215000000000001,2dm-4202,mp-34326,mp-34326,top-down,Li6Br3N,Br3 Li6 N1,AB3C6,Br-Li-N,3,mp-34326_top-down-relax,10,P2/m,Br|Li|N,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.8215000000000001,-1.5413,-3.3628,False,False,-34.4517524,-3.4451752399999998,-29.67357077,-2.967357077,-3.4451752399999998,-2.967357077,-0.0,-0.0,0.16079900499999988,0.11984416600000003,False,6.297946846121991,5.757704569430369,24.322994,90.0,90.0,76.79163230586774,858.6608733746943,
2.6234,2dm-4203,mp-755463,mp-755463,top-down,Li3SbS3,Li3 S3 Sb1,AB3C3,Li-S-Sb,3,mp-755463_top-down-relax,147,P-3,Li|S|Sb,147,P-3,-3,trigonal,spglib,-P 3,2.6234,-0.7806,-3.404,False,False,-56.96445297,-4.0688894978571435,-51.84897765,-3.703498403571429,-4.0688894978571435,-3.703498403571429,0.0,0.0,0.09668685428571422,0.06704547000000094,False,7.07103672,7.07103662803356,25.917628,90.0,90.0,60.000004116794194,1122.2563753426691,
4.1666,2dm-4204,mp-753175,mp-753175,top-down,SrH2(SeO3)2,H2 O6 Se2 Sr1,AB2C2D6,H-O-Se-Sr,4,mp-753175_top-down-relax,2,P-1,H|O|Se|Sr,2,P-1,-1,triclinic,spglib,-P 1,4.1666,0.2287,-3.9379,True,False,-119.56570962,-5.434804982727273,-109.53434287,-4.978833766818182,-5.434804982727273,-4.978833766818182,-0.0,-0.0,0.06884672772727196,0.036886187500002166,False,5.904550652661986,7.351602392257623,28.030954545124274,90.16034319285737,89.12421801485951,107.37473709963986,1161.109023473534,
0.0028000000000001357,2dm-4205,mp-656880,mp-656880,top-down,Y2Mn2S2O5,Mn2 O5 S2 Y2,A2B2C2D5,Mn-O-S-Y,4,mp-656880_top-down-relax,123,P4/mmm,Mn|O|S|Y,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0028000000000001357,-2.7939,-2.7967,False,False,-81.44812492,-7.404374992727273,-71.11439689,-6.464945171818181,-7.404374992727273,-6.464945171818181,5.9997836,5.9997836,,0.3819253921329899,True,3.77102092,3.77359279,29.432018,90.0,90.0,90.0,418.82636788744554,
5.205,2dm-4206,mp-765294,mp-765294,top-down,SrP2(H2O3)2,H4 O6 P2 Sr1,AB2C4D6,H-O-P-Sr,4,mp-765294_top-down-relax,2,P-1,H|O|P|Sr,2,P-1,-1,triclinic,spglib,-P 1,5.205,0.7054,-4.4996,False,False,-157.17324182,-6.045124685384615,-148.89861246,-5.726869710000001,-6.045124685384615,-5.726869710000001,-0.0,-0.0,0.0549976003846151,0.029692715136444114,False,5.79206739625758,7.252744721414931,28.20943549127858,90.74847526502732,91.24763449146624,72.42946859589861,1129.45238994521,
1.1668,2dm-4207,mvc-4962,mvc-4962,top-down,ZnSnO2,O2 Sn1 Zn1,ABC2,O-Sn-Zn,3,mvc-4962_top-down-relax,1,P1,O|Sn|Zn,1,P1,1,triclinic,spglib,P 1,1.1668,-0.5278,-1.6946,False,False,-80.07178086,-5.00448630375,-58.12914986,-3.63307186625,-5.00448630375,-3.63307186625,-0.0,-0.0,0.03950208125000021,0.15341566875000012,False,3.3379080718625223,8.158380603295088,27.599611,90.0,90.0,99.71045495861313,740.8222651325387,
1.1641,2dm-4208,mp-557322,mp-557322,top-down,Bi4Te2Br2O9,Bi4 Br2 O9 Te2,A2B2C4D9,Bi-Br-O-Te,4,mp-557322_top-down-relax,99,P4mm,Bi|Br|O|Te,99,P4mm,4mm,tetragonal,spglib,P 4 -2,1.1641,-0.7819,-1.946,True,False,-86.60815618,-5.09459742235294,-74.07771618,-4.357512716470588,-5.09459742235294,-4.357512716470588,0.0,0.0,0.0386341700000008,0.16950626613970332,False,5.64847938,5.64847938,26.672182,90.0,90.0,90.0,850.9844833053523,
4.097700000000001,2dm-4209,mp-569655,mp-569655,top-down,BN,B1 N1,AB,B-N,2,mp-569655_top-down-relax,127,P4/mbm,B|N,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,4.097700000000001,-0.736,-4.8337,False,False,-67.73578202,-8.4669727525,-67.02575389,-8.37821923625,-8.4669727525,-8.37821923625,0.0,0.0,0.06805000750000012,0.32064401499999917,False,4.92891681,4.93048272000055,19.992948440002213,89.99994595654049,90.0,90.0,485.8674166182391,
2.1651,2dm-4210,mp-859136,mp-859136,top-down,Li2VF6,F6 Li2 V1,AB2C6,F-Li-V,3,mp-859136_top-down-relax,31,Pmn2_1,F|Li|V,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.1651,-4.2527,-6.4178,False,False,-95.24712782,-5.291507101111112,-77.40806777,-4.300448209444444,-5.291507101111112,-4.300448209444444,1.9988609,1.9988609,0.10280187499999993,0.06697182833332427,True,5.72603431740201,8.169175161173214,25.00345473,90.0,90.0,90.00388434241316,1169.5860320827283,
0.0,2dm-4211,mp-510758,mp-510758,top-down,Sb(MoO4)2,Mo2 O8 Sb1,AB2C8,Mo-O-Sb,3,mp-510758_top-down-relax,13,P2/c,Mo|O|Sb,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,False,-145.65077698,-6.620489862727272,-129.31594089,-5.877997313181819,-6.620489862727272,-5.877997313181819,-4.7e-06,-4.7e-06,0.027461627727271676,0.14382172659090742,True,4.90373131,5.48585416,29.450097,90.0,90.0,90.0,792.2416184630215,
0.0,2dm-4212,mp-560806,mp-560806,top-down,Zn2In2S5,In2 S5 Zn2,A2B2C5,In-S-Zn,3,mp-560806_top-down-relax,156,P3m1,In|S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-33.73256225,-3.748062472222222,-24.39359919,-2.71039991,-3.748062472222222,-2.71039991,8.53e-05,8.53e-05,,0.1018648143055545,False,3.90021877,3.9002188929551282,32.613946,90.0,90.0,119.99999887234016,429.64714888575895,
0.2571,2dm-4213,mp-569569,mp-569569,top-down,Sm(AlCl4)2,Al2 Cl8 Sm1,AB2C8,Al-Cl-Sm,3,mp-569569_top-down-relax,13,P2/c,Al|Cl|Sm,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.2571,-0.6481,-0.9052,False,False,-89.13025255,-4.0513751159090905,-79.56958795,-3.616799452272727,-4.0513751159090905,-3.616799452272727,2.0279821,2.0279821,0.05841487636363629,0.11445965060606067,False,6.87746282,12.52147377,24.808889,90.0,90.0,90.0,2136.4415484185893,
1.3235000000000001,2dm-4214,mp-558946,mp-558946,top-down,BaSbSe2F,Ba1 F1 Sb1 Se2,ABCD2,Ba-F-Sb-Se,4,mp-558946_top-down-relax,2,P-1,Ba|F|Sb|Se,2,P-1,-1,triclinic,spglib,-P 1,1.3235000000000001,-0.6423,-1.9658,False,False,-93.81779799,-4.6908898995,-82.50305219,-4.125152609500001,-4.6908898995,-4.125152609500001,0.0,0.0,0.048067640999999384,0.012988621125000321,False,6.260819473761615,6.325897171637856,30.924355,90.0,90.0,89.76104299535834,1224.7577116360999,
3.5625,2dm-4215,mp-17761,mp-17761,top-down,CaGeO3,Ca1 Ge1 O3,ABC3,Ca-Ge-O,3,mp-17761_top-down-relax,2,P-1,Ca|Ge|O,2,P-1,-1,triclinic,spglib,-P 1,3.5625,-0.705,-4.2675,False,False,-195.54046563,-6.518015521,-163.01192774,-5.4337309246666665,-6.518015521,-5.4337309246666665,0.0,0.0,,0.09874611337500028,False,7.142972713551407,7.818812356611815,29.242229,90.0,90.0,91.05943815803931,1632.886533893657,
0.7626,2dm-4216,mp-561313,mp-561313,top-down,Si2Ag6O7,Ag6 O7 Si2,A2B6C7,Ag-O-Si,3,mp-561313_top-down-relax,13,P2/c,Ag|O|Si,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.7626,-3.2273,-3.9899,False,False,-156.62648136,-5.220882712000001,-122.78036691,-4.092678897,-5.220882712000001,-4.092678897,0.0,0.0,,0.12228211566666847,False,7.991907735524014,10.116234086117496,23.78979,90.0,90.0,109.882703413244,1808.7074591871847,
1.9943,2dm-4217,mp-764434,mp-764434,top-down,Li2VF6,F6 Li2 V1,AB2C6,F-Li-V,3,mp-764434_top-down-relax,164,P-3m1,F|Li|V,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.9943,-3.9086,-5.9029,False,False,-47.60874536,-5.289860595555556,-38.6217886,-4.291309844444445,-5.289860595555556,-4.291309844444445,1.0006808,1.0006808,0.02087152999999997,0.06861833388887995,True,5.76207130789742,5.762070855482019,22.806717,90.0,90.0,60.94274505875189,661.9091885910171,
1.6195,2dm-4218,mp-756401,mp-756401,top-down,TaAsO4,As1 O4 Ta1,ABC4,As-O-Ta,3,mp-756401_top-down-relax,26,Pmc2_1,As|O|Ta,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.6195,-2.2959,-3.9154,True,False,-95.8816981,-7.990141508333333,-87.80914584,-7.31742882,-7.990141508333333,-7.31742882,-0.0,-0.0,0.237460299166667,0.22510636791666627,False,3.8496484,5.88931252,29.385997,90.0,90.0,90.0,666.2329331090847,
0.9359000000000002,2dm-4219,mp-30890,mp-30890,top-down,Hg3SO6,Hg3 O6 S1,AB3C6,Hg-O-S,3,mp-30890_top-down-relax,1,P1,Hg|O|S,1,P1,1,triclinic,spglib,P 1,0.9359000000000002,-4.2351,-5.171,False,False,-41.9067656,-4.19067656,-32.47453061,-3.2474530610000003,-4.19067656,-3.2474530610000003,-0.0,-0.0,0.17659466933333334,0.05545834499999991,False,7.0564007465789205,7.007694081208091,21.993404,90.0,90.0,119.95519412341687,942.2743293321125,
0.7297000000000002,2dm-4220,mvc-12777,mvc-12777,top-down,Mg(Mo3O8)2,Mg1 Mo6 O16,AB6C16,Mg-Mo-O,3,mvc-12777_top-down-relax,156,P3m1,Mg|Mo|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.7297000000000002,-3.0641,-3.7938,False,False,-158.37325085,-6.885793515217392,-137.56540025,-5.981104358695653,-6.885793515217392,-5.981104358695653,6.0017393,6.0017393,,0.238174780791919,True,6.16664267,6.166641800450322,26.898843,90.0,90.0,119.99999935386802,885.8531641509137,
3.1559000000000004,2dm-4221,mp-555490,mp-555490,top-down,KRe2O4F7,F7 K1 O4 Re2,AB2C4D7,F-K-O-Re,4,mp-555490_top-down-relax,3,P2,F|K|O|Re,3,P2,2,monoclinic,spglib,P 2y,3.1559000000000004,-3.9633,-7.1192,False,False,-88.73662154,-6.33833011,-74.81910088,-5.344221491428571,-6.33833011,-5.344221491428571,0.0,0.0,0.038237133214286345,0,False,5.03985564,5.409716142940799,27.118092382473126,90.1727117638485,90.0,90.0,739.3494210615559,
0.0,2dm-4222,mp-971806,mp-971806,top-down,TmFeGe2,Fe1 Ge2 Tm1,ABC2,Fe-Ge-Tm,3,mp-971806_top-down-relax,129,P4/nmm,Fe|Ge|Tm,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-45.26818723,-5.65852340375,-26.10892941,-3.26361617625,-5.65852340375,-3.26361617625,2.0139616,2.0139616,0.3413295175000002,0.3840099843749991,False,4.08041144,4.08123253,26.885887,90.0,90.0,90.0,447.73357732489745,
0.3146,2dm-4223,mp-754760,mp-754760,top-down,Eu(ReO4)2,Eu1 O8 Re2,AB2C8,Eu-O-Re,3,mp-754760_top-down-relax,147,P-3,Eu|O|Re,147,P-3,-3,trigonal,spglib,-P 3,0.3146,-3.3283,-3.6429,False,False,-96.78301789,-8.79845617181818,-84.74244819,-7.703858926363637,-8.79845617181818,-7.703858926363637,7.0009127,7.0009127,0.06898863363636298,0,False,6.256471055485422,6.25641297592007,27.413083,90.0,90.0,60.00146528295696,929.28680957761,
0.0,2dm-4224,mp-604914,mp-604914,top-down,VSe,Se1 V1,AB,Se-V,2,mp-604914_top-down-relax,129,P4/nmm,Se|V,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-27.32042964,-6.83010741,-21.96484219,-5.4912105475,-6.83010741,-5.4912105475,0.4623539,0.4623539,0.08882496000000017,0.13304762562500017,False,3.58511551,3.58511551,23.448734,90.0,90.0,90.0,301.38782604462153,
0.7783000000000002,2dm-4225,mp-31038,mp-31038,top-down,CuSe2Cl,Cl1 Cu1 Se2,ABC2,Cl-Cu-Se,3,mp-31038_top-down-relax,17,P222_1,Cl|Cu|Se,17,P222_1,222,orthorhombic,spglib,P 2c 2,0.7783000000000002,-3.0353,-3.8136,False,False,-28.09835352,-3.51229419,-19.32626118,-2.4157826475,-3.51229419,-2.4157826475,0.0,0.0,0.10215815312499998,0,False,4.95176778,7.72332109,22.779884,90.0,90.0,90.0,871.1959914743933,
2.2527,2dm-4226,mp-7277,mp-7277,top-down,Tl2GeS3,Ge1 S3 Tl2,AB2C3,Ge-S-Tl,3,mp-7277_top-down-relax,2,P-1,Ge|S|Tl,2,P-1,-1,triclinic,spglib,-P 1,2.2527,-0.9978,-3.2505,False,False,-48.15328613,-4.0127738441666665,-34.44695532,-2.87057961,-4.0127738441666665,-2.87057961,-0.0,-0.0,0.1222592558333333,0.021448370138887896,False,6.649728756598964,8.4200995375434,24.249830488287913,90.22414714572645,91.7256338394336,88.34636156003675,1356.5941545412097,
0.0,2dm-4227,mp-762553,mp-762553,top-down,Li2Fe(PO4)2,Fe1 Li2 O8 P2,AB2C2D8,Fe-Li-O-P,4,mp-762553_top-down-relax,147,P-3,Fe|Li|O|P,147,P-3,-3,trigonal,spglib,-P 3,0.0,,,False,True,-80.21247159,-6.170190122307693,-71.79915175,-5.5230116730769225,-6.170190122307693,-5.5230116730769225,3.3694385,3.3694385,0.4877297176923081,0.5103331225961556,True,4.877325416413875,4.877187595347492,30.218076,90.0,90.0,59.997448519452035,622.4972937443628,
2.4777000000000005,2dm-4228,mp-617022,mp-617022,top-down,TeMoCl7O,Cl7 Mo1 O1 Te1,ABCD7,Cl-Mo-O-Te,4,mp-617022_top-down-relax,14,P2_1/c,Cl|Mo|O|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.4777000000000005,-2.7333,-5.211,False,False,-144.81375394,-3.6203438485,-123.19260775,-3.07981519375,-3.6203438485,-3.07981519375,3.9966706,3.9966706,,0.021688201139291152,True,11.64930827,12.61362474,27.543961,90.0,90.0,90.0,4047.3097119266727,
2.7504,2dm-4229,mp-559212,mp-559212,top-down,RbReSO3,O3 Rb1 Re1 S1,ABCD3,O-Rb-Re-S,4,mp-559212_top-down-relax,14,P2_1/c,O|Rb|Re|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.7504,-1.9664,-4.7168,True,False,-166.21568191,-6.925653412916667,-146.8732778,-6.119719908333334,-6.925653412916667,-6.119719908333334,0.0,0.0,0.06068463874999974,0.08710862979166567,False,7.67444252,8.1731821,27.617607,90.0,90.0,90.0,1732.3038003196198,
3.8653999999999997,2dm-4230,mp-733932,mp-733932,top-down,InH5(NF)2,F2 H5 In1 N2,AB2C2D5,F-H-In-N,4,mp-733932_top-down-relax,14,P2_1/c,F|H|In|N,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.8653999999999997,-0.8287,-4.6941,True,False,-198.93123084,-4.973280771000001,-182.27434098,-4.5568585245,-4.973280771000001,-4.5568585245,0.0,0.0,,0,False,5.41721003,12.07341507,24.705102,90.0,90.0,90.0,1615.818055131901,
1.1887000000000003,2dm-4231,mp-567556,mp-567556,top-down,CdSb2Se3Br2,Br2 Cd1 Sb2 Se3,AB2C2D3,Br-Cd-Sb-Se,4,mp-567556_top-down-relax,11,P2_1/m,Br|Cd|Sb|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.1887000000000003,-2.4292,-3.6179,False,False,-53.32954781,-3.333096738125,-43.25595782,-2.70349736375,-3.333096738125,-2.70349736375,-0.0,-0.0,0.12901892874999987,0.02488231437500099,False,4.04312245,18.63673089,24.717042,90.0,90.0,90.0,1862.4435755529207,
1.9336999999999998,2dm-4232,mvc-10706,mvc-10706,top-down,Mg(SbO2)4,Mg1 O8 Sb4,AB4C8,Mg-O-Sb,3,mvc-10706_top-down-relax,1,P1,Mg|O|Sb,1,P1,1,triclinic,spglib,P 1,1.9336999999999998,-1.2154,-3.1491,False,False,-75.77028142,-5.828483186153846,-67.95527519,-5.22732886076923,-5.828483186153846,-5.22732886076923,0.0,0.0,0.06799469461538443,0.21433004269230693,False,3.256505134487322,9.138494719149993,24.851343,90.0,90.0,99.97797030399212,728.3785794856982,
2.7605000000000004,2dm-4233,mp-774191,mp-774191,top-down,Fe3OF7,F7 Fe3 O1,AB3C7,F-Fe-O,3,mp-774191_top-down-relax,156,P3m1,F|Fe|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.7605000000000004,-4.5199,-7.2804,False,False,-59.14584818,-5.37689528909091,-43.13233926,-3.921121750909091,-5.37689528909091,-3.921121750909091,15.0104566,15.0104566,0.05024472727272711,0.11313135181818001,True,6.11496872,6.1149687677463955,22.045628,90.0,90.0,60.00000025829046,713.9069183938292,
0.9039000000000001,2dm-4234,mvc-2968,mvc-2968,top-down,Ta2MoO8,Mo1 O8 Ta2,AB2C8,Mo-O-Ta,3,mvc-2968_top-down-relax,13,P2/c,Mo|O|Ta,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.9039000000000001,-4.247,-5.1509,False,False,-187.04831441,-8.502196109545453,-169.41083124,-7.700492329090909,-8.502196109545453,-7.700492329090909,0.0,0.0,0.029478327272727256,0.2693322582954565,True,5.112424381379536,5.963736517779007,27.307210770531295,90.00261858023799,89.90417096230247,89.99409463548717,832.5725294636383,
3.1864999999999997,2dm-4235,mp-777453,mp-777453,top-down,LiVF6,F6 Li1 V1,ABC6,F-Li-V,3,mp-777453_top-down-relax,4,P2_1,F|Li|V,4,P2_1,2,monoclinic,spglib,P 2yb,3.1864999999999997,-4.825,-8.0115,True,False,-82.87285625,-5.179553515625,-66.57791785,-4.161119865625,-5.179553515625,-4.161119865625,0.0,0.0,-0.004155986875000295,0.03892348062499984,True,4.96296119,4.66782139,27.266001,90.0,90.0,90.0,631.6500795401187,
0.6553999999999998,2dm-4236,mp-8613,mp-8613,top-down,MnPS3,Mn1 P1 S3,ABC3,Mn-P-S,3,mp-8613_top-down-relax,162,P-31m,Mn|P|S,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.6553999999999998,-2.1453,-2.8007,True,False,-57.79576856,-5.779576856,-51.90222153,-5.190222153,-5.779576856,-5.190222153,10.0012143,10.0012143,0.06604937900000074,0.008239218027776829,False,6.0742463,6.073855576612234,23.245653,90.0,90.0,59.997877446441755,742.711163944388,
0.0,2dm-4237,mvc-14775,mvc-14775,top-down,V2ZnS5,S5 V2 Zn1,AB2C5,S-V-Zn,3,mvc-14775_top-down-relax,59,Pmmn,S|V|Zn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-87.4469071,-5.46543169375,-72.48224869,-4.530140543125,-5.46543169375,-4.530140543125,2.1259907,2.1259907,0.23455560999999925,0.399097499999999,False,4.39756898,14.19667368,24.981053,90.0,90.0,90.0,1559.5884175098136,
0.4606999999999999,2dm-4238,mp-676611,mp-676611,top-down,Bi7(S3Cl)3,Bi7 Cl3 S9,A3B7C9,Bi-Cl-S,3,mp-676611_top-down-relax,6,Pm,Bi|Cl|S,6,Pm,m,monoclinic,spglib,P -2y,0.4606999999999999,-1.796,-2.2567,False,False,-76.18280716,-4.009621429473684,-62.62818971,-3.2962205110526317,-4.009621429473684,-3.2962205110526317,0.0,0.0,0.05093792421052612,0.15740784223684212,False,4.10582547,11.001001207397307,33.60459630235171,94.73790943200582,90.0,90.0,1512.6722300413287,
0.0,2dm-4239,mp-703272,mp-703272,top-down,K5NO4,K5 N1 O4,AB4C5,K-N-O,3,mp-703272_top-down-relax,1,P1,K|N|O,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-41.6744365,-4.16744365,-32.34636683,-3.234636683,-4.16744365,-3.234636683,0.4713446,0.4713446,0.0037841659999995336,0.20185013150000142,False,4.500922461909646,5.722533798519656,27.718026,90.0,90.0,95.54345695537668,710.5854813931487,
0.6249999999999996,2dm-4240,mp-753845,mp-753845,top-down,LiCuO2,Cu1 Li1 O2,ABC2,Cu-Li-O,3,mp-753845_top-down-relax,2,P-1,Cu|Li|O,2,P-1,-1,triclinic,spglib,-P 1,0.6249999999999996,-3.7955,-4.4205,False,False,-80.68011436,-5.0425071475,-61.07162751,-3.816976719375,-5.0425071475,-3.816976719375,2.7e-06,2.7e-06,0.030945180624999846,0.032164059999999495,False,6.029921147751145,5.407779173311194,25.051146,90.0,90.0,116.38346587349163,731.7936662968161,
0.0,2dm-4241,mp-754632,mp-754632,top-down,Pr(ReO4)2,O8 Pr1 Re2,AB2C8,O-Pr-Re,3,mp-754632_top-down-relax,147,P-3,O|Pr|Re,147,P-3,-3,trigonal,spglib,-P 3,0.0,,,False,,-91.18428201,-8.289480182727273,-80.92541648,-7.3568560436363635,-8.289480182727273,-7.3568560436363635,0.6777481,0.6777481,0.09246023818181826,0.009335236174246475,False,6.278016672863676,6.277481588298569,27.141839254097448,90.00368780901324,89.94958173239233,120.00322787407546,926.3252072209633,
3.1272,2dm-4242,mp-676422,mp-676422,top-down,Ta2O5,O5 Ta2,A2B5,O-Ta,2,mp-676422_top-down-relax,6,Pm,O|Ta,6,Pm,m,monoclinic,spglib,P -2y,3.1272,-3.2168,-6.344,True,False,-66.16895223,-9.452707461428572,-60.37902418,-8.625574882857142,-9.452707461428572,-8.625574882857142,0.0,0.0,0.3020881657142862,0.3132781557142863,False,3.13494965,6.00051494239823,23.856205332789195,89.8561613651033,90.0,90.0,448.765112711593,
0.0,2dm-4243,mp-571122,mp-571122,top-down,FeI2,Fe1 I2,AB2,Fe-I,2,mp-571122_top-down-relax,164,P-3m1,Fe|I,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-11.79698024,-3.9323267466666665,-8.12794834,-2.709316113333333,-3.9323267466666665,-2.709316113333333,3.9992859,3.9992859,0.08168485999999975,0,False,4.00189282,4.001892643315534,23.240094,90.0,90.0,119.9999931944557,322.329035539915,
3.4976000000000003,2dm-4244,mp-989190,mp-989190,top-down,ScBrO,Br1 O1 Sc1,ABC,Br-O-Sc,3,mp-989190_top-down-relax,129,P4/nmm,Br|O|Sc,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.4976000000000003,-0.6654,-4.163,False,False,-42.14364819,-7.023941365,-37.03904025,-6.173173375,-7.023941365,-6.173173375,0.0,0.0,0.04230892166666678,0.06948563499999949,False,3.60880006,3.60880006,25.3276175,90.0,90.0,90.0,329.852652983776,
2.4328,2dm-4245,mvc-8648,mvc-8648,top-down,W2O5,O5 W2,A2B5,O-W,2,mvc-8648_top-down-relax,59,Pmmn,O|W,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.4328,-2.1774,-4.6102,True,False,-102.76351025,-7.340250732142857,-89.98736166,-6.42766869,-7.340250732142857,-6.42766869,4.0216219,4.0216219,0.2004570578571423,0.2631285357692299,True,3.96317644,11.7945852,24.454822,90.0,90.0,90.0,1143.1167420789725,
0.27549999999999986,2dm-4246,mp-9920,mp-9920,top-down,TiS3,S3 Ti1,AB3,S-Ti,2,mp-9920_top-down-relax,59,Pmmn,S|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.27549999999999986,-1.5374,-1.8129,True,False,-48.2897068,-6.03621335,-44.55923275,-5.56990409375,-6.03621335,-5.56990409375,-0.0,-0.0,0.054192581249999705,0,False,3.4120422,5.02663484,25.693982,90.0,90.0,90.0,440.6798028295933,
1.1897999999999995,2dm-4247,mp-29419,mp-29419,top-down,Hf(Te2Cl3)2,Cl6 Hf1 Te4,AB4C6,Cl-Hf-Te,3,mp-29419_top-down-relax,2,P-1,Cl|Hf|Te,2,P-1,-1,triclinic,spglib,-P 1,1.1897999999999995,-3.7787,-4.9685,False,False,-44.13960221,-4.01269111,-38.42727744,-3.493388858181818,-4.01269111,-3.493388858181818,-0.0,-0.0,0.12587926272727268,0.01357884017045663,False,7.648126063464314,9.051341857678858,23.739927,90.0,90.0,89.89591068939278,1643.4128113266297,
0.0,2dm-4248,mp-643367,mp-643367,top-down,YCBr,Br1 C1 Y1,ABC,Br-C-Y,3,mp-643367_top-down-relax,12,C2/m,Br|C|Y,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-41.17528228,-6.862547046666666,-37.90819071,-6.318031785,-6.862547046666666,-6.318031785,7.6e-06,7.6e-06,0.03494623833333321,0,False,3.81305731,4.004752365866179,26.616207,90.0,90.0,118.42881601610092,357.4260454623042,
5.243,2dm-4249,mp-642646,mp-642646,top-down,BaP2(HO)4,Ba1 H4 O4 P2,AB2C4D4,Ba-H-O-P,4,mp-642646_top-down-relax,125,P4/nbm,Ba|H|O|P,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,5.243,0.735,-4.508,False,False,-125.12938367,-5.687699257727273,-119.75518277,-5.443417398636364,-5.687699257727273,-5.443417398636364,0.0,0.0,0.026926982727272453,0,False,6.21624125,6.24210693,26.258256,90.0,90.0,90.0,1018.884470826876,
0.45870000000000033,2dm-4250,mp-997011,mp-997011,top-down,CuBrO2,Br1 Cu1 O2,ABC2,Br-Cu-O,3,mp-997011_top-down-relax,17,P222_1,Br|Cu|O,17,P222_1,222,orthorhombic,spglib,P 2c 2,0.45870000000000033,-4.1978,-4.6565,True,False,-32.65859142,-4.0823239275,-22.77927392,-2.84740924,-4.0823239275,-2.84740924,0.0,0.0,0.056335768749999904,0.0366720242708336,False,3.6414405,7.10228864,22.961276,90.0,90.0,90.0,593.8374125854901,
1.9073,2dm-4251,mp-5045,mp-5045,top-down,SnGeS3,Ge1 S3 Sn1,ABC3,Ge-S-Sn,3,mp-5045_top-down-relax,14,P2_1/c,Ge|S|Sn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.9073,-1.4778,-3.3851,False,False,-91.61181455,-4.580590727500001,-72.15703434,-3.607851717,-4.580590727500001,-3.607851717,-0.0,-0.0,0.08759781749999984,0.00046323312500096137,False,6.87040976,10.4782648,27.343969,90.0,90.0,90.0,1968.4915831809506,
2.8711,2dm-4252,mp-989197,mp-989197,top-down,GeClF,Cl1 F1 Ge1,ABC,Cl-F-Ge,3,mp-989197_top-down-relax,129,P4/nmm,Cl|F|Ge,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.8711,-1.6522,-4.5233,False,False,-24.56356424,-4.093927373333334,-17.76649652,-2.9610827533333333,-4.093927373333334,-2.9610827533333333,-0.0,-0.0,0.058052648333333234,0.12698389927083298,False,3.69526919,3.69526919,25.063772,90.0,90.0,90.0,342.2461672415413,
0.5707,2dm-4253,mp-484,mp-484,top-down,Te3As2,As2 Te3,A2B3,As-Te,2,mp-484_top-down-relax,11,P2_1/m,As|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.5707,-1.4819,-2.0526,False,False,-37.44916753,-3.7449167529999996,-33.68415811,-3.3684158109999998,-3.7449167529999996,-3.3684158109999998,0.0,0.0,0.11492476800000029,0.007466373000000637,False,4.05274189,10.13873212,26.200921,90.0,90.0,90.0,1076.5870501852564,
2.5196,2dm-4254,mp-972032,mp-972032,top-down,Tl(IO3)3,I3 O9 Tl1,AB3C9,I-O-Tl,3,mp-972032_top-down-relax,147,P-3,I|O|Tl,147,P-3,-3,trigonal,spglib,-P 3,2.5196,-2.5432,-5.0628,False,False,-111.47518419,-4.287507084230769,-94.13523439,-3.620585938076923,-4.287507084230769,-3.620585938076923,-0.0,-0.0,0.13180898961538468,0.014015765576922412,False,9.953100460393888,9.954830845659485,23.237154,90.0,90.0,60.02338852613646,1994.3810815499035,
0.6532,2dm-4255,mp-399,mp-399,top-down,Te2Pt,Pt1 Te2,AB2,Pt-Te,2,mp-399_top-down-relax,164,P-3m1,Pt|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6532,-1.2558,-1.909,False,False,-13.43873954,-4.479579846666667,-10.7941322,-3.5980440666666667,-4.479579846666667,-3.5980440666666667,0.0,0.0,0.14567065999999995,0,False,3.99735234,3.997351790665229,22.725334,90.0,90.0,120.00000454597176,314.4746824296072,
0.0,2dm-4256,mvc-8117,mvc-8117,top-down,MgSb2O5,Mg1 O5 Sb2,AB2C5,Mg-O-Sb,3,mvc-8117_top-down-relax,38,Amm2,Mg|O|Sb,38,Amm2,mm2,orthorhombic,spglib,A 2 -2,0.0,,,False,True,-45.68911869,-5.71113983625,-40.16494074,-5.0206175925,-5.71113983625,-5.0206175925,1.6e-06,1.6e-06,0.088050714375,0.38492301093750214,False,3.89966163,5.516218583066413,23.84586964,90.0,90.0,110.69984797083505,479.84370447315956,
3.5429,2dm-4257,mp-753712,mp-753712,top-down,YIO,I1 O1 Y1,ABC,I-O-Y,3,mp-753712_top-down-relax,129,P4/nmm,I|O|Y,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.5429,0.4678,-3.0751,False,False,-42.12483018,-7.020805029999999,-37.76405262,-6.2940087700000005,-7.020805029999999,-6.2940087700000005,-0.0,-0.0,0.04751008166666626,0,False,3.94156885,3.94156885,26.053777,90.0,90.0,90.0,404.7705675713152,
0.0017000000000000348,2dm-4258,mp-569109,mp-569109,top-down,MnBiSe2I,Bi1 I1 Mn1 Se2,ABCD2,Bi-I-Mn-Se,4,mp-569109_top-down-relax,10,P2/m,Bi|I|Mn|Se,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0017000000000000348,-1.6269,-1.6286,False,False,-45.82772887,-4.582772887,-34.86884517,-3.486884517,-4.582772887,-3.486884517,10.0046059,10.0046059,0.2346264210000002,0.13560132249999857,False,3.99046803,10.600730652732672,24.46442609718938,90.12175904618688,90.0,90.0,1034.888801073421,
2.3593,2dm-4259,mp-561493,mp-561493,top-down,CoSb2Br2O3,Br2 Co1 O3 Sb2,AB2C2D3,Br-Co-O-Sb,4,mp-561493_top-down-relax,2,P-1,Br|Co|O|Sb,2,P-1,-1,triclinic,spglib,-P 1,2.3593,-1.0785,-3.4378,False,False,-80.44509751,-5.027818594375,-70.28839089,-4.393024430625,-5.027818594375,-4.393024430625,6.0008171,6.0008171,0.05092180937499968,0,True,5.235046171855116,8.082768343415148,26.064632,90.0,90.0,96.6370692611002,1095.4987652886653,
1.3615,2dm-4260,mp-765793,mp-765793,top-down,Li2Mn(PO4)2,Li2 Mn1 O8 P2,AB2C2D8,Li-Mn-O-P,4,mp-765793_top-down-relax,2,P-1,Li|Mn|O|P,2,P-1,-1,triclinic,spglib,-P 1,1.3615,-2.5155,-3.877,False,False,-87.05394559,-6.696457353076923,-79.15260426,-6.0886618661538465,-6.696457353076923,-6.0886618661538465,3.0000455,3.0000455,0.11666515692307655,0.1301632958012835,True,4.7536453686224265,4.90546007391283,29.105117,90.0,90.0,63.558029069200856,607.6955861989026,
2.1729000000000003,2dm-4261,mp-570823,mp-570823,top-down,Ba(BSe3)2,B2 Ba1 Se6,AB2C6,B-Ba-Se,3,mp-570823_top-down-relax,12,C2/m,B|Ba|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.1729000000000003,-1.3865,-3.5594,False,False,-41.16912445,-4.574347161111111,-38.0127808,-4.223642311111111,-4.574347161111111,-4.223642311111111,0.0,0.0,0.12660523166666682,0.024426503488601092,False,6.87480307703163,6.874803484824015,22.879151,90.0,90.0,111.97781613489262,1002.753567317394,
0.0,2dm-4262,mp-550722,mp-550722,top-down,Ba2Tl2CuO6,Ba2 Cu1 O6 Tl2,AB2C2D6,Ba-Cu-O-Tl,4,mp-550722_top-down-relax,123,P4/mmm,Ba|Cu|O|Tl,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-52.97029805,-4.81548164090909,-40.56752882,-3.6879571654545455,-4.81548164090909,-3.6879571654545455,0.0002242,0.0002242,0.5089384463636359,0.4486240105555428,False,3.93510863,3.93510863,33.44830089,90.0,90.0,90.0,517.9496128010113,
0.16280000000000028,2dm-4263,mp-8435,mp-8435,top-down,Ta2PdS6,Pd1 S6 Ta2,AB2C6,Pd-S-Ta,3,mp-8435_top-down-relax,12,C2/m,Pd|S|Ta,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.16280000000000028,-3.0913,-3.2541,False,True,-61.24416408,-6.804907119999999,-55.55763634,-6.173070704444445,-6.804907119999999,-6.173070704444445,-5.2e-06,-5.2e-06,0.08335909555555521,0,False,3.29400167,9.313269816581037,23.653991,90.0,90.0,100.18601323802805,714.2181990825507,
0.0,2dm-4264,mp-779664,mp-779664,top-down,AgGeO3,Ag1 Ge1 O3,ABC3,Ag-Ge-O,3,mp-779664_top-down-relax,26,Pmc2_1,Ag|Ge|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-53.67257948,-5.367257948000001,-40.88186382,-4.088186382,-5.367257948000001,-4.088186382,-1.27e-05,-1.27e-05,0.09825497300000041,0.10184641600000166,False,3.1622331384877187,9.27285661149714,26.070726,90.0,90.0,89.97953690147453,764.4701412053439,
0.0,2dm-4265,mp-567970,mp-567970,top-down,Hf3(Al2C3)2,Al4 C6 Hf3,A3B4C6,Al-C-Hf,3,mp-567970_top-down-relax,164,P-3m1,Al|C|Hf,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-105.29004257,-8.099234043846154,-100.14892921,-7.7037637853846155,-8.099234043846154,-7.7037637853846155,6.6e-06,6.6e-06,,0.11659727927884411,False,3.30632152,3.3063212581998442,34.67466816,90.0,90.0,60.0000071855869,328.2714473283785,
0.7404,2dm-4266,mp-767678,mp-767678,top-down,Li8Cr3TeO12,Cr3 Li8 O12 Te1,AB3C8D12,Cr-Li-O-Te,4,mp-767678_top-down-relax,3,P2,Cr|Li|O|Te,3,P2,2,monoclinic,spglib,P 2y,0.7404,-1.4913,-2.2317,False,False,-141.86786453,-5.911161022083333,-124.82146009,-5.2008941704166665,-5.911161022083333,-5.2008941704166665,8.0002827,8.0002827,,0.1725285833333361,True,5.164829248955876,5.096196381402668,26.97751839,90.0,90.0,109.76041760969308,668.2617637813584,
2.7261999999999995,2dm-4267,mp-562550,mp-562550,top-down,AgCSN,Ag1 C1 N1 S1,ABCD,Ag-C-N-S,4,mp-562550_top-down-relax,31,Pmn2_1,Ag|C|N|S,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.7261999999999995,-1.6725,-4.3987,True,False,-46.88045579,-5.86005697375,-41.35934448,-5.16991806,-5.86005697375,-5.16991806,-0.0,-0.0,0.14631681000000007,0.1860608517041067,False,4.118147,11.37134325,22.992947,90.0,90.0,90.0,1076.7335671206476,
1.5489000000000002,2dm-4268,mvc-2975,mvc-2975,top-down,Ta2WO8,O8 Ta2 W1,AB2C8,O-Ta-W,3,mvc-2975_top-down-relax,13,P2/c,O|Ta|W,13,P2/c,2/m,monoclinic,spglib,-P 2yc,1.5489000000000002,-3.6107,-5.1596,False,False,-190.57534753,-8.662515796818182,-173.29614093,-7.877097315,-8.662515796818182,-7.877097315,0.0,0.0,0.03295691954545443,0.28479717499999957,True,5.130098940256595,5.968207756107408,27.415931,90.0,90.0,89.9952174611945,839.4071626136202,
3.4536999999999995,2dm-4269,mp-540719,mp-540719,top-down,PbWO4,O4 Pb1 W1,ABC4,O-Pb-W,3,mp-540719_top-down-relax,14,P2_1/c,O|Pb|W,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.4536999999999995,-1.0239,-4.4776,False,False,-164.39118789,-6.84963282875,-140.68071326,-5.8616963858333335,-6.84963282875,-5.8616963858333335,0.0,0.0,,0.04868804916666747,True,5.10630859,13.423569011612168,23.58927624472936,90.93091550461607,90.0,90.0,1616.710829959208,
0.0,2dm-4270,mp-500,mp-500,top-down,TaSe2,Se2 Ta1,AB2,Se-Ta,2,mp-500_top-down-relax,187,P-6m2,Se|Ta,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-21.27064082,-7.090213606666667,-19.00173303,-6.3339110100000005,-7.090213606666667,-6.3339110100000005,0.0465351,0.0465351,0.06931327166666623,0.0037879566666667586,False,3.47322664,3.473226603613118,23.356406,90.0,90.0,119.99999082234835,244.0073622104367,
3.0831,2dm-4271,mp-861126,mp-861126,top-down,Li4Ni(PO3)6,Li4 Ni1 O18 P6,AB4C6D18,Li-Ni-O-P,4,mp-861126_top-down-relax,1,P1,Li|Ni|O|P,1,P1,1,triclinic,spglib,P 1,3.0831,-2.8476,-5.9307,False,False,-192.459354,-6.636529448275862,-176.41490174,-6.083272473793103,-6.636529448275862,-6.083272473793103,2.0139157,2.0139157,0.0997145241379318,0.09716194836207048,True,7.281089861366512,7.2931874114275415,29.776769,90.0,90.0,112.30423378448488,1462.9125289087049,
0.0,2dm-4272,mvc-12841,mvc-12841,top-down,CoO2,Co1 O2,AB2,Co-O,2,mvc-12841_top-down-relax,164,P-3m1,Co|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.19505968,-5.398353226666667,-13.14165505,-4.380551683333334,-5.398353226666667,-4.380551683333334,3.0004383,3.0004383,,0.30689958916666615,True,2.94425055,2.9442499298719547,21.882022,90.0,90.0,60.00000566838905,164.27351315706136,
2.2721,2dm-4273,mp-625548,mp-625548,top-down,Cd(HO)2,Cd1 H2 O2,AB2C2,Cd-H-O,3,mp-625548_top-down-relax,164,P-3m1,Cd|H|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.2721,-1.5166,-3.7887,True,False,-22.65284456,-4.530568912,-19.38174688,-3.8763493760000003,-4.530568912,-3.8763493760000003,0.0,0.0,0.07484865200000002,0.0346737070000005,False,3.54913164,3.549131439415418,24.180631,90.0,90.0,120.0000018695517,263.7803526858094,
0.0,2dm-4274,mp-543057,mp-543057,top-down,MnO2,Mn1 O2,AB2,Mn-O,2,mp-543057_top-down-relax,59,Pmmn,Mn|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-41.7511367,-6.958522783333334,-34.64061622,-5.773436036666666,-6.958522783333334,-5.773436036666666,6.0011711,6.0011711,0.053208781666666205,0.16700452083333328,True,2.8930093,3.82872975,24.184989,90.0,90.0,90.0,267.8862586256,
0.0,2dm-4275,mp-567409,mp-567409,top-down,Sb,Sb1,A,Sb,1,mp-567409_top-down-relax,11,P2_1/m,Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-15.88444721,-3.9711118025,-13.4642187,-3.366054675,-3.9711118025,-3.366054675,0.0,0.0,0.14928336749999982,0.15664947250000028,False,4.42166832,4.54224258,23.344567,90.0,90.0,90.0,468.85905630104423,
0.8141999999999996,2dm-4276,mp-763056,mp-763056,top-down,FeOF,F1 Fe1 O1,ABC,F-Fe-O,3,mp-763056_top-down-relax,47,Pmmm,F|Fe|O,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.8141999999999996,-4.0312,-4.8454,False,False,-35.0768324,-5.8461387333333334,-26.09343055,-4.3489050916666665,-5.8461387333333334,-4.3489050916666665,9.9994212,9.9994212,0.2346278833333333,0.22808485333333373,True,2.96832203,6.45090704,22.739228,90.0,90.0,90.0,435.41913944110365,
0.0,2dm-4277,mp-571419,mp-571419,top-down,Zr2Al4C5,Al4 C5 Zr2,A2B4C5,Al-C-Zr,3,mp-571419_top-down-relax,164,P-3m1,Al|C|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-80.85983285,-7.350893895454546,-76.8392817,-6.985389245454545,-7.350893895454546,-6.985389245454545,-2.03e-05,-2.03e-05,,0.14674633323863162,False,3.33816521,3.3381646238946634,31.828488,90.0,90.0,59.99999429105097,307.15825517161454,
0.0,2dm-4278,mp-569044,mp-569044,top-down,Bi2Te5Pb2,Bi2 Pb2 Te5,A2B2C5,Bi-Pb-Te,3,mp-569044_top-down-relax,164,P-3m1,Bi|Pb|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-33.13148808,-3.681276453333333,-23.5196537,-2.6132948555555555,-3.681276453333333,-2.6132948555555555,9e-06,9e-06,,0.06495590333334134,False,4.48709614,4.487096336101548,35.736754,90.0,90.0,120.00000577904973,623.126867970153,
0.0,2dm-4279,mvc-15702,mvc-15702,top-down,Zn(SnN)2,N2 Sn2 Zn1,AB2C2,N-Sn-Zn,3,mvc-15702_top-down-relax,115,P-4m2,N|Sn|Zn,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-24.46286683,-4.892573366,-17.45959088,-3.491918176,-4.892573366,-3.491918176,-1.9e-06,-1.9e-06,,0.2653486745000002,False,3.3357071813987926,3.3363328777887395,24.933321,90.0,90.0,90.02152231535196,277.48364636199443,
0.0,2dm-4280,mp-996993,mp-996993,top-down,CuBrO2,Br1 Cu1 O2,ABC2,Br-Cu-O,3,mp-996993_top-down-relax,10,P2/m,Br|Cu|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-16.36793055,-4.0919826375,-11.43177866,-2.857944665,-4.0919826375,-2.857944665,-1.3e-05,-1.3e-05,0.14357870749999968,0.027013314270833533,False,2.9380393,6.01374639,21.128106,90.0,90.0,90.0,373.3045445631372,
0.7807,2dm-4281,mp-549720,mp-549720,top-down,NbI2O,I2 Nb1 O1,ABC2,I-Nb-O,3,mp-549720_top-down-relax,25,Pmm2,I|Nb|O,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.7807,-1.9341,-2.7148,False,False,-46.24631215,-5.78078901875,-40.28631803,-5.03578975375,-5.78078901875,-5.03578975375,0.0,0.0,0.06756662500000044,0,False,3.9379734217176368,7.537349403109045,24.599342,90.0,90.0,89.99995340719394,730.1547571648637,
3.1727,2dm-4282,mp-777677,mp-777677,top-down,LiFeF4,F4 Fe1 Li1,ABC4,F-Fe-Li,3,mp-777677_top-down-relax,10,P2/m,F|Fe|Li,10,P2/m,2/m,monoclinic,spglib,-P 2y,3.1727,-2.391,-5.5637,False,False,-118.37698414,-4.932374339166667,-89.44851699,-3.72702154125,-4.932374339166667,-3.72702154125,20.0091806,20.0091806,,0.2148731418518528,True,3.91619475,12.88419685,29.091294,90.0,90.0,90.0,1467.86012135087,
2.4073,2dm-4283,mp-557597,mp-557597,top-down,K2Ca(NO2)4,Ca1 K2 N4 O8,AB2C4D8,Ca-K-N-O,4,mp-557597_top-down-relax,12,C2/m,Ca|K|N|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.4073,-0.4941,-2.9014,True,False,-89.77777652,-5.985185101333333,-79.52717634,-5.301811756,-5.985185101333333,-5.301811756,-0.0,-0.0,0.04091720400000032,0.23243267467946715,False,5.331190766210338,5.331190566384738,26.894917,90.0,90.0,69.5288898199883,716.1237462936762,
0.0,2dm-4284,mp-30183,mp-30183,top-down,ZrAl5Ni2,Al5 Ni2 Zr1,AB2C5,Al-Ni-Zr,3,mp-30183_top-down-relax,123,P4/mmm,Al|Ni|Zr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-38.56595124,-4.820743905,-27.65776583,-3.45722072875,-4.820743905,-3.45722072875,1.63e-05,1.63e-05,0.6336793387499999,0.6189005015625009,False,4.11676136,4.11676136,26.987706,90.0,90.0,90.0,457.38019525007803,
0.16570000000000018,2dm-4285,mvc-14726,mvc-14726,top-down,AlNiF5,Al1 F5 Ni1,ABC5,Al-F-Ni,3,mvc-14726_top-down-relax,47,Pmmm,Al|F|Ni,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.16570000000000018,-6.455,-6.6207,False,,-31.97026842,-4.567181202857143,-23.7248482,-3.3892640285714286,-4.567181202857143,-3.3892640285714286,-1.9999999,-1.9999999,0.6884623899999998,0.6353259064285703,True,3.70676887,7.44752316,23.70232,90.0,90.0,90.0,654.3321005848398,
3.135,2dm-4286,mp-30302,mp-30302,top-down,HfBrN,Br1 Hf1 N1,ABC,Br-Hf-N,3,mp-30302_top-down-relax,164,P-3m1,Br|Hf|N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.135,0.1963,-2.9387,False,False,-50.03176939,-8.338628231666666,-46.47420267,-7.745700445,-8.338628231666666,-7.745700445,0.0,0.0,0.03613054166666707,0.012341806666665178,False,3.6168481,3.6168476540795376,26.557269,90.0,90.0,60.000005067618225,300.86699770079485,
2.5044000000000004,2dm-4287,mp-655275,mp-655275,top-down,HgC2(SN)2,C2 Hg1 N2 S2,AB2C2D2,C-Hg-N-S,4,mp-655275_top-down-relax,12,C2/m,C|Hg|N|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.5044000000000004,-1.8872,-4.3916,False,False,-41.48442826,-5.9263468942857145,-39.22668254,-5.603811791428571,-5.9263468942857145,-5.603811791428571,0.0,0.0,,0.23212177337612072,False,4.000157127550725,5.82449912137565,24.223218,90.0,90.0,110.08149062083811,530.0635872566038,
2.9306,2dm-4288,mp-561366,mp-561366,top-down,Ca(ClO2)2,Ca1 Cl2 O4,AB2C4,Ca-Cl-O,3,mp-561366_top-down-relax,125,P4/nbm,Ca|Cl|O,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,2.9306,-0.0503,-2.9809,False,,-62.61465925,-4.472475660714286,-53.91590544,-3.851136102857143,-4.472475660714286,-3.851136102857143,-0.0,-0.0,0.05652957714285689,0.13917955833333284,False,5.7136113,5.72359597,24.266682,90.0,90.0,90.0,793.5788047928954,
0.7349000000000001,2dm-4289,mp-542096,mp-542096,top-down,CrPS4,Cr1 P1 S4,ABC4,Cr-P-S,3,mp-542096_top-down-relax,12,C2/m,Cr|P|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.7349000000000001,-2.4429,-3.1778,True,False,-68.27466303,-5.6895552525,-62.82663933,-5.2355532775,-5.6895552525,-5.2355532775,6.0030249,6.0030249,0.07155598416666642,0,False,6.548197388738139,6.54819786144562,23.708705,90.0,90.0,67.5105742793847,939.2904915999449,
3.2024,2dm-4290,mp-6781,mp-6781,top-down,AgCNO,Ag1 C1 N1 O1,ABCD,Ag-C-N-O,4,mp-6781_top-down-relax,11,P2_1/m,Ag|C|N|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.2024,-2.2196,-5.422,False,False,-52.38623754,-6.5482796925,-46.10296064,-5.76287008,-6.5482796925,-5.76287008,0.0,0.0,0.11176878375000054,0.1810246125299999,False,3.57047898,6.50688016,26.92667,90.0,90.0,90.0,625.5786762507017,
4.031499999999999,2dm-4291,mp-540966,mp-540966,top-down,Ni(ClO4)2,Cl2 Ni1 O8,AB2C8,Cl-Ni-O,3,mp-540966_top-down-relax,147,P-3,Cl|Ni|O,147,P-3,-3,trigonal,spglib,-P 3,4.031499999999999,-2.3249,-6.3564,False,False,-46.64081042,-4.240073674545455,-37.37296978,-3.397542707272727,-4.240073674545455,-3.397542707272727,2.0017232,2.0017232,0.022134819090908753,0,True,4.75012497,4.750124541156636,26.356739,90.0,90.0,60.00000364798001,515.0297965743979,
2.0251,2dm-4292,mp-625526,mp-625526,top-down,Te(HO2)2,H2 O4 Te1,AB2C4,H-O-Te,3,mp-625526_top-down-relax,7,Pc,H|O|Te,7,Pc,m,monoclinic,spglib,P -2yc,2.0251,-3.4333,-5.4584,True,False,-72.04926663,-5.146376187857143,-66.73238958,-4.7665992557142856,-5.146376187857143,-4.7665992557142856,0.0,0.0,0.048970752857142585,0.025295719523810156,False,4.91476564,5.24508572,24.185362,90.0,90.0,90.0,623.4591394901066,
0.0,2dm-4293,mp-570141,mp-570141,top-down,Sm2(PPt2)3,P3 Pt6 Sm2,A2B3C6,P-Pt-Sm,3,mp-570141_top-down-relax,115,P-4m2,P|Pt|Sm,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-70.70803812,-6.4280034654545455,-57.51628834,-5.228753485454546,-6.4280034654545455,-5.228753485454546,-8e-07,-8e-07,,0.11940829436363742,False,4.15289665,4.15289665,29.428478,90.0,90.0,90.0,507.53973448366406,
0.7437,2dm-4294,mvc-14876,mvc-14876,top-down,Ba2Ti3O8,Ba2 O8 Ti3,A2B3C8,Ba-O-Ti,3,mvc-14876_top-down-relax,123,P4/mmm,Ba|O|Ti,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.7437,-1.2563,-2.0,False,False,-104.7411247,-8.057009592307692,-94.14020977,-7.241554597692308,-8.057009592307692,-7.241554597692308,3.2e-06,3.2e-06,0.008125380769230972,0.19832043461538618,False,3.94255777,3.94261657,28.254458,90.0,90.0,90.0,439.18711410263904,
2.9434000000000005,2dm-4295,mp-621092,mp-621092,top-down,Tl2Pt(CN)4,C4 N4 Pt1 Tl2,AB2C4D4,C-N-Pt-Tl,4,mp-621092_top-down-relax,14,P2_1/c,C|N|Pt|Tl,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.9434000000000005,-2.0046,-4.948,False,False,-157.46713604,-7.157597092727273,-144.71959731,-6.578163514090909,-7.157597092727273,-6.578163514090909,0.0,0.0,0.09452700454545404,0.09871770263010138,False,7.17180954,9.77752709,25.042306,90.0,90.0,90.0,1756.030656652342,
0.0,2dm-4296,mp-675066,mp-675066,top-down,Nb3IrSe8,Ir1 Nb3 Se8,AB3C8,Ir-Nb-Se,3,mp-675066_top-down-relax,5,C2,Ir|Nb|Se,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-75.52643312,-6.293869426666666,-65.78534893,-5.4821124108333334,-6.293869426666666,-5.4821124108333334,7.8e-06,7.8e-06,0.08895657166666737,0.011689255208334082,False,6.9368865159231,6.9445982130797015,23.682274,90.0,90.0,119.74572383864144,990.5418471081105,
0.0,2dm-4297,mvc-4429,mvc-4429,top-down,CaBi2O5,Bi2 Ca1 O5,AB2C5,Bi-Ca-O,3,mvc-4429_top-down-relax,25,Pmm2,Bi|Ca|O,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-44.84393403,-5.60549175375,-37.16794551,-4.64599318875,-5.60549175375,-4.64599318875,2e-07,2e-07,0.11564275187499984,0.25255468015625127,False,3.926443878498728,5.227519623649834,24.598852,90.0,90.0,89.99556107781957,504.905270818958,
1.7748,2dm-4298,mp-510568,mp-510568,top-down,V2O5,O5 V2,A2B5,O-V,2,mp-510568_top-down-relax,11,P2_1/m,O|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.7748,-4.5563,-6.3311,False,False,-103.82891571,-7.416351122142857,-89.88991471,-6.4207081935714285,-7.416351122142857,-6.4207081935714285,-2.9e-06,-2.9e-06,0.03802255142857103,0.03890424499999945,True,3.60492475,6.34137617,27.12244,90.0,90.0,90.0,620.0239663331583,
3.4085,2dm-4299,mvc-668,mvc-668,top-down,Sn(WO4)2,O8 Sn1 W2,AB2C8,O-Sn-W,3,mvc-668_top-down-relax,2,P-1,O|Sn|W,2,P-1,-1,triclinic,spglib,-P 1,3.4085,-3.0301,-6.4386,True,False,-77.20378201,-7.018525637272727,-67.14266966,-6.10387906,-7.018525637272727,-6.10387906,-0.0,-0.0,0.05905633363636387,0.15770528363636416,True,5.02652238122234,5.466306809595176,25.42212,90.0,90.0,104.70266719705053,675.6391297524644,
0.4016000000000002,2dm-4300,mp-758797,mp-758797,top-down,LiCu(PO3)3,Cu1 Li1 O9 P3,ABC3D9,Cu-Li-O-P,4,mp-758797_top-down-relax,2,P-1,Cu|Li|O|P,2,P-1,-1,triclinic,spglib,-P 1,0.4016000000000002,-4.7787,-5.1803,False,False,-186.29594036,-6.6534264414285715,-168.5834096,-6.020836057142858,-6.6534264414285715,-6.020836057142858,2.0219394,2.0219394,0.07996680857142824,0.07190158714285744,False,6.110941467630251,6.903620008077153,25.92098192209717,92.10812897495457,87.995207330488,83.5890230585611,1085.1288883501356,
0.40680000000000005,2dm-4301,mp-562100,mp-562100,top-down,NbS3,Nb1 S3,AB3,Nb-S,2,mp-562100_top-down-relax,11,P2_1/m,Nb|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.40680000000000005,-0.9414,-1.3482,False,False,-102.09097933,-6.380686208125,-94.68589073,-5.917868170625,-6.380686208125,-5.917868170625,0.0,0.0,0.04696343500000033,0,False,5.027518431692406,6.801377057092799,26.288405,90.0,90.0,90.01629277187216,898.9069596193862,
4.7732,2dm-4302,mp-541339,mp-541339,top-down,SrH9ClO5,Cl1 H9 O5 Sr1,ABC5D9,Cl-H-O-Sr,4,mp-541339_top-down-relax,2,P-1,Cl|H|O|Sr,2,P-1,-1,triclinic,spglib,-P 1,4.7732,-0.7524,-5.5256,False,False,-158.4929628,-4.9529050875,-150.90596953,-4.7158115478125,-4.9529050875,-4.7158115478125,-0.0,-0.0,0.051170448437500404,0.04412472687500113,False,5.997582152609659,7.634644475358345,27.365069,90.0,90.0,72.06436112744908,1192.1368301285652,
0.0,2dm-4303,mp-540687,mp-540687,top-down,Ge3(BiTe3)2,Bi2 Ge3 Te6,A2B3C6,Bi-Ge-Te,3,mp-540687_top-down-relax,156,P3m1,Bi|Ge|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-41.8011794,-3.8001072181818185,-28.98339873,-2.6348544300000003,-3.8001072181818185,-2.6348544300000003,-7.9e-06,-7.9e-06,,0.03802127181818138,False,4.28866648,4.288666419344631,38.682375,90.0,90.0,59.99999953214748,616.152622379246,
1.1367000000000003,2dm-4304,mp-559588,mp-559588,top-down,CdSbS2Br,Br1 Cd1 S2 Sb1,ABCD2,Br-Cd-S-Sb,4,mp-559588_top-down-relax,10,P2/m,Br|Cd|S|Sb,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.1367000000000003,-2.2445,-3.3812,False,False,-33.96764941,-3.396764941,-27.31120653,-2.731120653,-3.396764941,-2.731120653,0.0,0.0,0.20775409999999983,0.11347251800000047,False,3.8241282,10.42933588,25.644025,90.0,90.0,90.0,1022.7636608626425,
1.6869999999999998,2dm-4305,mp-31053,mp-31053,top-down,Ag2S,Ag2 S1,AB2,Ag-S,2,mp-31053_top-down-relax,4,P2_1,Ag|S,4,P2_1,2,monoclinic,spglib,P 2yb,1.6869999999999998,-2.7978,-4.4848,False,False,-19.78570342,-3.297617236666667,-10.30158452,-1.7169307533333333,-3.297617236666667,-1.7169307533333333,-0.0,-0.0,0.1505293483333332,0.021084916666666675,False,5.77941827,5.78303281,22.46983,90.0,90.0,90.0,750.9993644573025,
1.1032000000000002,2dm-4306,mp-582549,mp-582549,top-down,In2Te5,In2 Te5,A2B5,In-Te,2,mp-582549_top-down-relax,5,C2,In|Te,5,C2,2,monoclinic,spglib,C 2y,1.1032000000000002,-1.1917,-2.2949,False,False,-22.69660227,-3.2423717528571427,-15.65784144,-2.2368344914285716,-3.2423717528571427,-2.2368344914285716,-0.0,-0.0,0.10918490142857129,0.005371326530612119,False,4.34627527610908,8.632865138085313,24.090309,90.0,90.0,75.42433288552981,874.7972604525952,
3.5966000000000005,2dm-4307,mp-759405,mp-759405,top-down,Bi3O2F5,Bi3 F5 O2,A2B3C5,Bi-F-O,3,mp-759405_top-down-relax,26,Pmc2_1,Bi|F|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,3.5966000000000005,-0.4879,-4.0845,False,False,-102.85989007,-5.142994503500001,-81.95921169,-4.0979605845,-5.142994503500001,-4.0979605845,-0.0,-0.0,,0.04806084274999911,False,5.6082897,5.92213649,28.270661,90.0,90.0,90.0,938.955077450134,
0.0,2dm-4308,mvc-636,mvc-636,top-down,Sb(WO4)2,O8 Sb1 W2,AB2C8,O-Sb-W,3,mvc-636_top-down-relax,2,P-1,O|Sb|W,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-75.90596219,-6.900542017272727,-67.48538289,-6.135034808181818,-6.900542017272727,-6.135034808181818,-5.1e-06,-5.1e-06,0.0644603209090917,0.2127038418181808,True,5.018615932507335,5.602328112157059,25.40871,90.0,90.0,104.33166457042486,692.1571291976129,
0.0,2dm-4309,mp-8300,mp-8300,top-down,Ba4As2O,As2 Ba4 O1,AB2C4,As-Ba-O,3,mp-8300_top-down-relax,123,P4/mmm,As|Ba|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-20.88081819,-2.982974027142857,-14.68091312,-2.097273302857143,-2.982974027142857,-2.097273302857143,4.2725409,4.2725409,,1.619903701410934,False,5.18581735,5.18581735,32.710314,90.0,90.0,90.0,879.6687132374194,
3.1591,2dm-4310,mp-504818,mp-504818,top-down,MoPO5,Mo1 O5 P1,ABC5,Mo-O-P,3,mp-504818_top-down-relax,85,P4/n,Mo|O|P,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,3.1591,-2.5014,-5.6605,False,False,-101.44035094,-7.245739352857143,-91.62275609,-6.544482577857143,-7.245739352857143,-6.544482577857143,1.9997482,1.9997482,0.10781113714285695,0.01458126928571346,True,6.09723999,6.09723999,26.12131,90.0,90.0,90.0,971.0945841460132,
4.1418,2dm-4311,mp-30298,mp-30298,top-down,KAsO2,As1 K1 O2,ABC2,As-K-O,3,mp-30298_top-down-relax,57,Pbcm,As|K|O,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,4.1418,0.3243,-3.8175,False,False,-87.24859426,-5.45303714125,-76.6102404,-4.788140025,-5.45303714125,-4.788140025,-0.0,-0.0,0.05789081937500029,0,False,5.46421986,7.39141844,25.206607,90.0,90.0,90.0,1018.0528986543478,
2.2923,2dm-4312,mvc-8404,mvc-8404,top-down,CaGe2WO6,Ca1 Ge2 O6 W1,ABC2D6,Ca-Ge-O-W,4,mvc-8404_top-down-relax,13,P2/c,Ca|Ge|O|W,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.2923,-1.8618,-4.1541,False,False,-135.10598717,-6.755299358499999,-113.6235741,-5.681178705,-6.755299358499999,-5.681178705,-0.0,-0.0,0.038950491000000476,0.09888095885000237,True,5.36556205,8.61214939,25.176841,90.0,90.0,90.0,1163.3971980460356,
2.7143,2dm-4313,mp-754960,mp-754960,top-down,SmIO,I1 O1 Sm1,ABC,I-O-Sm,3,mp-754960_top-down-relax,164,P-3m1,I|O|Sm,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.7143,0.1964,-2.5179,True,False,-38.15199065,-6.358665108333334,-33.80721553,-5.634535921666667,-6.358665108333334,-5.634535921666667,-0.0,-0.0,0.04137466833333292,0.07490758166666645,False,4.01261277,4.01261323888222,27.325181,90.0,90.0,59.99999570393737,381.02038621293576,
0.0,2dm-4314,mp-572313,mp-572313,top-down,Cu3Te2(BrO3)2,Br2 Cu3 O6 Te2,A2B2C3D6,Br-Cu-O-Te,4,mp-572313_top-down-relax,12,C2/m,Br|Cu|O|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-60.81397582,-4.677998140000001,-46.20416294,-3.5541663800000003,-4.677998140000001,-3.5541663800000003,1.0096498,1.0096498,0.04198647076923079,0.017803129423075603,False,5.656676109195796,5.656675746357276,25.843368,90.0,90.0,67.81887018721582,765.7382459918828,
3.1975,2dm-4315,mp-553025,mp-553025,top-down,CaBiClO2,Bi1 Ca1 Cl1 O2,ABCD2,Bi-Ca-Cl-O,4,mp-553025_top-down-relax,11,P2_1/m,Bi|Ca|Cl|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.1975,-1.7374,-4.9349,False,False,-54.1530485,-5.41530485,-44.92257533,-4.492257533,-5.41530485,-4.492257533,0.0,0.0,0.23589642099999963,0.05446061000006708,False,4.27924764,7.80574047,26.997434,90.0,90.0,90.0,901.7870937677201,
7.7803,2dm-4316,mp-635425,mp-635425,top-down,AlF3,Al1 F3,AB3,Al-F,2,mp-635425_top-down-relax,51,Pmma,Al|F,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,7.7803,-0.4739,-8.2542,False,False,-46.41404324,-5.801755405,-40.62016931,-5.07752116375,-5.801755405,-5.07752116375,-0.0,-0.0,0.058395552499999503,0.09125008500000042,False,3.628018312690097,5.637926236335019,22.851863,90.0,90.0,90.02680090778088,467.42337216472777,
0.0,2dm-4317,mp-568791,mp-568791,top-down,Ca3SiBr2,Br2 Ca3 Si1,AB2C3,Br-Ca-Si,3,mp-568791_top-down-relax,8,Cm,Br|Ca|Si,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-21.12746707,-3.521244511666667,-15.71015083,-2.618358471666667,-3.521244511666667,-2.618358471666667,-0.0001973,-0.0001973,,0.18397608958333267,False,4.48518275,4.5370218852945,28.98863,90.0,90.0,119.62275885441201,512.7996476300497,
0.0,2dm-4318,mp-605028,mp-605028,top-down,Te2Pd3Pb2,Pb2 Pd3 Te2,A2B2C3,Pb-Pd-Te,3,mp-605028_top-down-relax,59,Pmmn,Pb|Pd|Te,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-63.22882894,-4.516344924285714,-40.29895694,-2.878496924285714,-4.516344924285714,-2.878496924285714,1.5e-06,1.5e-06,0.13526948000000028,0.013862198035714535,False,5.81026323,8.82467222,24.261935,90.0,90.0,90.0,1243.998412762957,
2.0183,2dm-4319,mp-756477,mp-756477,top-down,LiTeHO4,H1 Li1 O4 Te1,ABCD4,H-Li-O-Te,4,mp-756477_top-down-relax,6,Pm,H|Li|O|Te,6,Pm,m,monoclinic,spglib,P -2y,2.0183,-2.7767,-4.795,False,False,-71.96430273,-5.140307337857143,-65.34589606,-4.6675640042857145,-5.140307337857143,-4.6675640042857145,0.0,0.0,,0.13392009797619142,False,5.17692296,6.13362495,24.270896,90.0,90.0,90.0,770.6811349552002,
0.0,2dm-4320,mp-31007,mp-31007,top-down,Tb5Br8,Br8 Tb5,A5B8,Br-Tb,2,mp-31007_top-down-relax,10,P2/m,Br|Tb,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-55.58482951,-4.275756116153846,-43.88528045,-3.375790803846154,-4.275756116153846,-3.375790803846154,1.0009075,1.0009075,0.10394809384615389,0.033692418888889186,False,3.91452446,13.86201737,26.17733,90.0,90.0,90.0,1420.4658518856427,
1.3863000000000003,2dm-4321,mp-996955,mp-996955,top-down,HAuO2,Au1 H1 O2,ABC2,Au-H-O,3,mp-996955_top-down-relax,10,P2/m,Au|H|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.3863000000000003,-3.9261,-5.3124,False,False,-18.07204367,-4.5180109175,-15.0024727,-3.750618175,-4.5180109175,-3.750618175,0.0,0.0,0.0860924449999998,0.04010140093750092,False,3.09715442,4.52022577,21.12421,90.0,90.0,90.0,295.73550146348447,
2.665,2dm-4322,mvc-7302,mvc-7302,top-down,Mg(BiO2)2,Bi2 Mg1 O4,AB2C4,Bi-Mg-O,3,mvc-7302_top-down-relax,11,P2_1/m,Bi|Mg|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.665,-0.233,-2.898,False,False,-79.98154119,-5.712967227857143,-65.7228193,-4.694487092857143,-5.712967227857143,-4.694487092857143,-4.9e-06,-4.9e-06,,0.10595055321428593,False,3.3685857127228034,10.14558787897553,23.936834,90.0,90.0,90.00387413664849,818.0719961082887,
0.5035999999999996,2dm-4323,mp-773044,mp-773044,top-down,LiCuO2,Cu1 Li1 O2,ABC2,Cu-Li-O,3,mp-773044_top-down-relax,8,Cm,Cu|Li|O,8,Cm,m,monoclinic,spglib,C -2y,0.5035999999999996,-3.9611,-4.4647,False,False,-40.02552744,-5.00319093,-30.15967313,-3.76995914125,-5.00319093,-3.76995914125,-6.5e-06,-6.5e-06,0.10067260374999965,0.07148027750000008,False,2.71558888,5.691633978927885,24.832123,90.0,90.0,76.19845228806581,372.7273302709713,
0.0,2dm-4324,mvc-11233,mvc-11233,top-down,CoS2,Co1 S2,AB2,Co-S,2,mvc-11233_top-down-relax,164,P-3m1,Co|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.03443805,-5.344812683333333,-14.0290573,-4.676352433333333,-5.344812683333333,-4.676352433333333,0.4097374,0.4097374,0.12544761333333287,0.12141447833333352,False,3.22143321,3.2214338650892644,22.538735,90.0,90.0,60.000006624187,202.56226729033622,
1.9567999999999999,2dm-4325,mp-765183,mp-765183,top-down,FeOF,F1 Fe1 O1,ABC,F-Fe-O,3,mp-765183_top-down-relax,59,Pmmn,F|Fe|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.9567999999999999,-3.5482,-5.505,False,False,-36.1141259,-6.019020983333333,-27.36415165,-4.560691941666667,-6.019020983333333,-4.560691941666667,10.0037296,10.0037296,0.05145602500000024,0.05520260333333571,True,3.07329887,3.89553102,24.357418,90.0,90.0,90.0,291.6102011105832,
2.1595999999999997,2dm-4326,mp-866097,mp-866097,top-down,CuH6BrN2,Br1 Cu1 H6 N2,ABC2D6,Br-Cu-H-N,4,mp-866097_top-down-relax,13,P2/c,Br|Cu|H|N,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.1595999999999997,-0.4786,-2.6382,True,False,-93.1358962,-4.65679481,-85.67728599,-4.2838642995,-4.65679481,-4.2838642995,-0.0,-0.0,,0.02261434442066701,False,5.715752839186229,6.525124643239572,24.856551,90.0,90.0,115.06991141363204,839.713881157788,
0.36549999999999994,2dm-4327,mvc-5760,mvc-5760,top-down,BiO2,Bi1 O2,AB2,Bi-O,2,mvc-5760_top-down-relax,26,Pmc2_1,Bi|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.36549999999999994,-2.3619,-2.7274,False,False,-131.61507241,-5.483961350416667,-108.93915377,-4.5391314070833335,-5.483961350416667,-4.5391314070833335,-0.0,-0.0,0.059846815833332734,0.1111814145833332,False,3.44409247,10.54377382,30.972526,90.0,90.0,90.0,1124.7280091107134,
0.0,2dm-4328,mp-7724,mp-7724,top-down,Li2UO4,Li2 O4 U1,AB2C4,Li-O-U,3,mp-7724_top-down-relax,123,P4/mmm,Li|O|U,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-48.38372204,-6.911960291428572,-43.20190279,-6.171700398571429,-6.911960291428572,-6.171700398571429,0.0011831,0.0011831,0.6885635042857139,0.8219510275000008,False,4.2075531628094875,4.207552876307097,27.28357095,90.0,90.0,90.02789435484114,483.01470688965736,
1.3815,2dm-4329,mvc-7303,mvc-7303,top-down,Mg(SnO2)2,Mg1 O4 Sn2,AB2C4,Mg-O-Sn,3,mvc-7303_top-down-relax,12,C2/m,Mg|O|Sn,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.3815,-0.9316,-2.3131,False,False,-82.3944661,-5.885319007142857,-66.52229797,-4.751592712142857,-5.885319007142857,-4.751592712142857,0.0,0.0,0.07049193285714228,0.17686424000000311,False,3.287563010227075,6.8872098234659545,27.868572,90.0,90.0,76.1882976983549,612.758864967539,
0.0,2dm-4330,mp-978991,mp-978991,top-down,TmMg5,Mg5 Tm1,AB5,Mg-Tm,2,mp-978991_top-down-relax,8,Cm,Mg|Tm,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-10.7581135,-1.7930189166666668,0.68344361,0.11390726833333333,-1.7930189166666668,0.11390726833333333,-0.0001174,-0.0001174,0.29078142166666665,0.3166433896666663,False,3.16653994,6.137385884174379,25.403689,90.0,90.0,75.05027439249658,476.9917799818622,
3.238,2dm-4331,mp-772801,mp-772801,top-down,LuBiO3,Bi1 Lu1 O3,ABC3,Bi-Lu-O,3,mp-772801_top-down-relax,147,P-3,Bi|Lu|O,147,P-3,-3,trigonal,spglib,-P 3,3.238,0.0947,-3.1433,False,False,-68.97812903,-6.897812903,-58.67186458,-5.867186458,-6.897812903,-5.867186458,-0.0,-0.0,0.2928222060000003,0.2230257231249979,False,5.879173907191204,5.879214276279392,25.848972,90.0,90.0,60.00140523767322,773.7767090094419,
2.4215000000000004,2dm-4332,mp-566304,mp-566304,top-down,VPbClO3,Cl1 O3 Pb1 V1,ABCD3,Cl-O-Pb-V,4,mp-566304_top-down-relax,11,P2_1/m,Cl|O|Pb|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.4215000000000004,-2.0928,-4.5143,False,False,-74.39831188,-6.199859323333333,-61.92020013,-5.1600166775,-6.199859323333333,-5.1600166775,0.0,0.0,0.12456717333333334,0.03424691041666694,True,5.39513536,7.20754845,23.332738,90.0,90.0,90.0,907.3098384154213,
1.7287,2dm-4333,mp-764315,mp-764315,top-down,VO2F,F1 O2 V1,ABC2,F-O-V,3,mp-764315_top-down-relax,14,P2_1/c,F|O|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.7287,-4.8011,-6.5298,True,False,-107.56575963,-6.722859976875,-90.83071971,-5.676919981875,-6.722859976875,-5.676919981875,-0.0,-0.0,0.052278804374999766,0.08881251791666589,True,5.30114149,5.62562523,24.745227,90.0,90.0,90.0,737.9579824909554,
0.0,2dm-4334,mp-7237,mp-7237,top-down,CuAgO2,Ag1 Cu1 O2,ABC2,Ag-Cu-O,3,mp-7237_top-down-relax,10,P2/m,Ag|Cu|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,False,-18.04658726,-4.511646815,-11.24655292,-2.81163823,-4.511646815,-2.81163823,-8e-07,-8e-07,0.1939883637500004,0.07313859500000053,False,2.79053389,6.1359635,21.504629,90.0,90.0,90.0,368.21546361353353,
0.0,2dm-4335,mp-3421,mp-3421,top-down,CuCN2,C1 Cu1 N2,ABC2,C-Cu-N,3,mp-3421_top-down-relax,51,Pmma,C|Cu|N,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-56.89903308,-7.112379135,-49.21810712,-6.15226339,-7.112379135,-6.15226339,-5.44e-05,-5.44e-05,0.1152039975000001,0.19473552193499977,False,2.96225356,9.40187589,21.431803,90.0,90.0,90.0,596.8915800673586,
0.22999999999999998,2dm-4336,mp-675634,mp-675634,top-down,KBi2F7,Bi2 F7 K1,AB2C7,Bi-F-K,3,mp-675634_top-down-relax,1,P1,Bi|F|K,1,P1,1,triclinic,spglib,P 1,0.22999999999999998,-3.0323,-3.2623,True,False,-45.27243528,-4.5272435280000005,-34.14110161,-3.414110161,-4.5272435280000005,-3.414110161,0.0,0.0,0.2285247650000004,0.21934830437499908,False,4.139073660953656,4.127935245239106,29.181058,90.0,90.0,61.289725964555636,437.2868207947241,
3.5637,2dm-4337,mp-998787,mp-998787,top-down,CaTlCl3,Ca1 Cl3 Tl1,ABC3,Ca-Cl-Tl,3,mp-998787_top-down-relax,51,Pmma,Ca|Cl|Tl,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,3.5637,-1.0449,-4.6086,True,False,-37.78598163,-3.7785981630000003,-28.80960415,-2.8809604149999997,-3.7785981630000003,-2.8809604149999997,0.0,0.0,0.15453663900000025,0.04748944499999963,False,4.048351091728838,10.69345427,24.3122895019069,90.0,89.94203498815673,90.0,1052.4993160776082,
0.012100000000000222,2dm-4338,mvc-1039,mvc-1039,top-down,Ba(CoO2)4,Ba1 Co4 O8,AB4C8,Ba-Co-O,3,mvc-1039_top-down-relax,162,P-31m,Ba|Co|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.012100000000000222,-4.5104,-4.5225,False,False,-73.88726817,-5.683636013076923,-60.59729468,-4.66133036,-5.683636013076923,-4.66133036,18.020172,18.020172,0.03236565923076906,0.2523330106730697,True,5.49923569,5.499235887605524,24.452919,90.0,90.0,119.9999987511837,640.4216847730113,
0.0,2dm-4339,mp-574262,mp-574262,top-down,Ce4C2Br5,Br5 C2 Ce4,A2B4C5,Br-C-Ce,3,mp-574262_top-down-relax,47,Pmmm,Br|C|Ce,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-64.26891952,-5.842629047272727,-56.69217348,-5.153833952727273,-5.842629047272727,-5.153833952727273,2.5545896,2.5545896,0.10586336999999979,0.00755520840909174,False,3.8282135902343613,8.17938443325204,25.976489,90.0,90.0,90.00652623269352,813.3870049918395,
2.0761999999999996,2dm-4340,mp-555074,mp-555074,top-down,Hg3AsS4Br,As1 Br1 Hg3 S4,ABC3D4,As-Br-Hg-S,4,mp-555074_top-down-relax,156,P3m1,As|Br|Hg|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.0761999999999996,-2.6945,-4.7707,True,False,-25.37892059,-2.8198800655555556,-18.7015466,-2.0779496222222225,-2.8198800655555556,-2.0779496222222225,0.0,0.0,0.14449670999999986,0.019321238472222557,False,7.44739946,7.44739896247663,23.20422,90.0,90.0,120.00000220989112,1114.568757767643,
2.3711,2dm-4341,mp-554799,mp-554799,top-down,VF4,F4 V1,AB4,F-V,2,mp-554799_top-down-relax,14,P2_1/c,F|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.3711,-5.3601,-7.7312,False,False,-56.32154857,-5.632154857,-44.44574236,-4.444574235999999,-5.632154857,-4.444574235999999,1.9974806,1.9974806,0.04887022900000115,0.0003206220000002702,True,5.13212604,5.36388135,23.408033,90.0,90.0,90.0,644.3790279012596,
3.0558999999999994,2dm-4342,mp-554340,mp-554340,top-down,CrF2,Cr1 F2,AB2,Cr-F,2,mp-554340_top-down-relax,14,P2_1/c,Cr|F,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.0558999999999994,-1.7293,-4.7852,False,False,-37.4886167,-6.248102783333334,-29.01054318,-4.8350905299999996,-6.248102783333334,-4.8350905299999996,8.0041276,8.0041276,0.15218911500000054,0,True,3.56197165,5.58389934,21.526803,90.0,90.0,90.0,428.16146302074856,
0.3777999999999997,2dm-4343,mp-773520,mp-773520,top-down,CrPO5,Cr1 O5 P1,ABC5,Cr-O-P,3,mp-773520_top-down-relax,2,P-1,Cr|O|P,2,P-1,-1,triclinic,spglib,-P 1,0.3777999999999997,-5.3169,-5.6947,False,False,-197.98870918,-7.071025327857143,-177.64928404,-6.344617287142857,-7.071025327857143,-6.344617287142857,3.9992736,3.9992736,0.02674431214285633,0.044160704107141235,True,5.096455310911712,8.18162209970904,29.73147630067346,89.08664998355508,90.16967621264956,90.46526771309586,1239.5180829214096,
0.0,2dm-4344,mp-7188,mp-7188,top-down,Al2Os,Al2 Os1,AB2,Al-Os,2,mp-7188_top-down-relax,123,P4/mmm,Al|Os,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-18.24375455,-6.081251516666666,-15.00862674,-5.00287558,-6.081251516666666,-5.00287558,0.5019706,0.5019706,0.7406069566666655,0.6307472166666672,False,3.01843499,3.01843499,22.696954,90.0,90.0,90.0,206.79080825398114,
1.9259000000000004,2dm-4345,mp-765024,mp-765024,top-down,LiVF5,F5 Li1 V1,ABC5,F-Li-V,3,mp-765024_top-down-relax,4,P2_1,F|Li|V,4,P2_1,2,monoclinic,spglib,P 2yb,1.9259000000000004,-4.3119,-6.2378,False,False,-75.69170189,-5.406550135000001,-60.98722659,-4.356230470714285,-5.406550135000001,-4.356230470714285,1.9989814,1.9989814,0.0489136917857147,0.05174655214285373,True,5.08007405,5.86820884,24.396953,90.0,90.0,90.0,727.2959910124661,
0.0,2dm-4346,mvc-890,mvc-890,top-down,Sr2GaNi2O7,Ga1 Ni2 O7 Sr2,AB2C2D7,Ga-Ni-O-Sr,4,mvc-890_top-down-relax,6,Pm,Ga|Ni|O|Sr,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-126.21423703,-5.258926542916667,-97.92843804,-4.080351585,-5.258926542916667,-4.080351585,9.1013781,9.1013781,-0.001531784166666661,0.27252371760416594,True,5.021942056545542,5.39962142844894,29.649552,90.0,90.0,90.44318441975621,803.9705732791077,
0.0,2dm-4347,mp-6959,mp-6959,top-down,Ga2NiS4,Ga2 Ni1 S4,AB2C4,Ga-Ni-S,3,mp-6959_top-down-relax,164,P-3m1,Ga|Ni|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-32.03382739,-4.576261055714285,-23.94878711,-3.421255301428572,-4.576261055714285,-3.421255301428572,2.0088723,2.0088723,0.02965752428571422,0.05499174708333232,False,3.64128638,3.641286425436649,28.868563,90.0,90.0,119.99999958722493,331.48621950033464,
0.0,2dm-4348,mp-568746,mp-568746,top-down,Bi2Pd,Bi2 Pd1,AB2,Bi-Pd,2,mp-568746_top-down-relax,11,P2_1/m,Bi|Pd,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-26.52171877,-4.420286461666667,-15.00901191,-2.501501985,-4.420286461666667,-2.501501985,-7e-07,-7e-07,0.22364517500000014,0.11984531999999959,False,4.242573263104445,5.4465066163273,24.409279,90.0,90.0,89.92783771688265,564.0297260748926,
1.6787,2dm-4349,mp-765772,mp-765772,top-down,V3OF11,F11 O1 V3,AB3C11,F-O-V,3,mp-765772_top-down-relax,1,P1,F|O|V,1,P1,1,triclinic,spglib,P 1,1.6787,-5.465,-7.1437,True,False,-85.13784421,-5.675856280666666,-67.71320433,-4.514213622,-5.675856280666666,-4.514213622,1.9991352,1.9991352,0.03278002733333363,0.05300831116666771,True,5.224259878555459,7.227943585020881,24.856926,90.0,90.0,78.54055725067857,919.903104669851,
0.0,2dm-4350,mp-615366,mp-615366,top-down,FeS2,Fe1 S2,AB2,Fe-S,2,mp-615366_top-down-relax,54,Pcca,Fe|S,54,Pcca,mmm,orthorhombic,spglib,-P 2a 2ac,0.0,,,False,True,-67.81566389,-5.651305324166667,-55.74367594,-4.645306328333334,-5.651305324166667,-4.645306328333334,11.8318665,11.8318665,0.0940183775000003,0.42665580749999954,False,5.668254839552395,5.735911492934526,22.948949,90.0,90.0,89.99884036899509,746.1301845107533,
0.0,2dm-4351,mp-542634,mp-542634,top-down,Ta2Te3,Ta2 Te3,A2B3,Ta-Te,2,mp-542634_top-down-relax,12,C2/m,Ta|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-69.83689358,-6.9836893579999995,-60.05087147,-6.005087146999999,-6.9836893579999995,-6.005087146999999,-6.5e-06,-6.5e-06,0.07808739700000089,0,False,3.487688040010702,10.42884479300428,24.966475,90.0,90.0,80.3707960147306,895.3003120671802,
1.6959000000000009,2dm-4352,mp-771787,mp-771787,top-down,TiMn3O8,Mn3 O8 Ti1,AB3C8,Mn-O-Ti,3,mp-771787_top-down-relax,164,P-3m1,Mn|O|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.6959000000000009,-4.7437,-6.4396,True,False,-90.15061201,-7.512551000833334,-76.45044385,-6.370870320833333,-7.512551000833334,-6.370870320833333,9.005016,9.005016,,0.07493582166666712,True,5.875504440086326,5.875507594071104,21.922918,90.0,90.0,60.00001986372272,655.419908144791,
2.1098999999999997,2dm-4353,mp-763673,mp-763673,top-down,Fe2C2O7,C2 Fe2 O7,A2B2C7,C-Fe-O,3,mp-763673_top-down-relax,5,C2,C|Fe|O,5,C2,2,monoclinic,spglib,C 2y,2.1098999999999997,-3.0144,-5.1243,False,False,-78.92093747,-7.174630679090909,-68.62585846,-6.238714405454545,-7.174630679090909,-6.238714405454545,10.0058033,10.0058033,0.020850958636363437,0.06789629727272661,True,4.932202854577265,4.938189694430772,24.995645,90.0,90.0,60.08380808760636,527.6790156396432,
0.0,2dm-4354,mp-569873,mp-569873,top-down,La4C2Br5,Br5 C2 La4,A2B4C5,Br-C-La,3,mp-569873_top-down-relax,47,Pmmm,Br|C|La,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-62.1962281,-5.654202554545455,-56.49266093,-5.135696448181818,-5.654202554545455,-5.135696448181818,0.0001669,0.0001669,0.10789109272727249,0.010575448766233286,False,4.034751789141399,8.301833385246999,26.123411,90.0,90.0,89.99410605410667,875.0255148343814,
2.8746,2dm-4355,mp-541073,mp-541073,top-down,SmSI,I1 S1 Sm1,ABC,I-S-Sm,3,mp-541073_top-down-relax,164,P-3m1,I|S|Sm,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.8746,-0.0785,-2.9531,False,False,-31.6129654,-5.268827566666666,-27.99478952,-4.6657982533333335,-5.268827566666666,-4.6657982533333335,0.0,0.0,0.04407317166666669,0,False,4.56807157,4.568071622990176,27.70980911,90.0,90.0,60.00000045614395,500.7603933070839,
1.6510000000000002,2dm-4356,mp-33723,mp-33723,top-down,BiTeBr,Bi1 Br1 Te1,ABC,Bi-Br-Te,3,mp-33723_top-down-relax,156,P3m1,Bi|Br|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.6510000000000002,-1.9882,-3.6392,False,False,-10.15429944,-3.38476648,-7.53135525,-2.51045175,-3.38476648,-2.51045175,0.0,0.0,0.10457980999999972,0,False,4.318165,4.318165746745295,23.590562,90.0,90.0,119.99999427948434,380.9495677040648,
2.2146,2dm-4357,mp-754246,mp-754246,top-down,TiSnO3,O3 Sn1 Ti1,ABC3,O-Sn-Ti,3,mp-754246_top-down-relax,147,P-3,O|Sn|Ti,147,P-3,-3,trigonal,spglib,-P 3,2.2146,-0.6993,-2.9139,False,False,-76.95222808,-7.695222808,-66.26305193,-6.626305193,-7.695222808,-6.626305193,-0.0,-0.0,0.033226428999999946,0,False,5.11188525,5.1118854884843,24.414948,90.0,90.0,59.999995084817414,552.5207934304168,
3.5225,2dm-4358,mp-554765,mp-554765,top-down,BaSb2F12,Ba1 F12 Sb2,AB2C12,Ba-F-Sb,3,mp-554765_top-down-relax,1,P1,Ba|F|Sb,1,P1,1,triclinic,spglib,P 1,3.5225,-3.6308,-7.1533,True,False,-72.36449029,-4.824299352666667,-58.79338354,-3.9195589026666666,-4.824299352666667,-3.9195589026666666,-0.0,-0.0,0.030275846666666606,0,False,5.69209625163741,5.720151132897008,27.228435,90.0,90.0,119.25243433552052,773.4914777112506,
2.5194,2dm-4359,mp-341,mp-341,top-down,PbF4,F4 Pb1,AB4,F-Pb,2,mp-341_top-down-relax,123,P4/mmm,F|Pb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,2.5194,-6.2998,-8.8192,False,False,-20.42413075,-4.08482615,-14.3631936,-2.8726387200000003,-4.08482615,-2.8726387200000003,0.0,0.0,0.09587569599999979,0,False,4.36509011,4.36509011,23.993565,90.0,90.0,90.0,457.1736674769892,
0.0,2dm-4360,mp-764671,mp-764671,top-down,LiMn7O7F,F1 Li1 Mn7 O7,ABC7D7,F-Li-Mn-O,4,mp-764671_top-down-relax,156,P3m1,F|Li|Mn|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-114.81264985,-7.175790615625,-91.65644025,-5.728527515625,-7.175790615625,-5.728527515625,34.0736069,34.0736069,,0.30408701187499965,True,3.45009338462225,3.450093248503425,60.789905,90.0,90.0,120.00933398322118,626.5892282576867,
0.0,2dm-4361,mvc-15395,mvc-15395,top-down,Zn2CrN2,Cr1 N2 Zn2,AB2C2,Cr-N-Zn,3,mvc-15395_top-down-relax,12,C2/m,Cr|N|Zn,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-55.43735011,-5.543735011,-40.53147335,-4.053147335,-5.543735011,-4.053147335,0.5209363,0.5209363,,0.40914885724999994,False,4.457363080801784,5.320395302463821,23.295008,90.0,90.0,114.75649033833687,501.6680199147188,
0.0,2dm-4362,mp-554055,mp-554055,top-down,HoS,Ho1 S1,AB,Ho-S,2,mp-554055_top-down-relax,99,P4mm,Ho|S,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-11.09702358,-5.54851179,-9.12727504,-4.56363752,-5.54851179,-4.56363752,-1.78e-05,-1.78e-05,0.007619607499999681,0.7787710849999998,False,3.7196753146478994,3.7196757167246615,20.412076,90.0,90.0,89.93915535098428,282.42103733760007,
3.7746000000000004,2dm-4363,mp-753650,mp-753650,top-down,BaLaCl5,Ba1 Cl5 La1,ABC5,Ba-Cl-La,3,mp-753650_top-down-relax,11,P2_1/m,Ba|Cl|La,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.7746000000000004,-1.8934,-5.668,False,False,-65.5302885,-4.680734892857143,-57.9827014,-4.141621528571429,-4.680734892857143,-4.141621528571429,0.0,0.0,,0.09066213428571324,False,4.45721159,15.44381015,24.626554,90.0,90.0,90.0,1695.201587916803,
0.0,2dm-4364,mp-9399,mp-9399,top-down,SmTe3,Sm1 Te3,AB3,Sm-Te,2,mp-9399_top-down-relax,129,P4/nmm,Sm|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-36.06997242,-4.5087465525,-30.57051481,-3.82131435125,-4.5087465525,-3.82131435125,1.8e-06,1.8e-06,0.057418018749999966,0,False,4.37616206,4.37616206,29.325055,90.0,90.0,90.0,561.5980983518102,
2.7611,2dm-4365,mp-29320,mp-29320,top-down,Te3SeO8,O8 Se1 Te3,AB3C8,O-Se-Te,3,mp-29320_top-down-relax,2,P-1,O|Se|Te,2,P-1,-1,triclinic,spglib,-P 1,2.7611,0.2776,-2.4835,False,False,-127.54281792,-5.31428408,-116.52968284,-4.855403451666667,-5.31428408,-4.855403451666667,-0.0,-0.0,0.04247006416666643,0.020181315208334993,False,4.913414717031135,6.895744316796679,29.780722,90.0,90.0,69.88726418902375,947.4878251317224,
0.0,2dm-4366,mp-977592,mp-977592,top-down,Bi2Rh3S2,Bi2 Rh3 S2,A2B2C3,Bi-Rh-S,3,mp-977592_top-down-relax,12,C2/m,Bi|Rh|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-80.66857095,-5.762040782142857,-58.71189633,-4.193706880714286,-5.762040782142857,-4.193706880714286,-2.65e-05,-2.65e-05,,0.028858550924367954,False,6.92356626038421,6.923566147904205,23.621169,90.0,90.0,71.04074375494133,1070.871517550544,
0.9251000000000005,2dm-4367,mp-773365,mp-773365,top-down,Mn3CrO8,Cr1 Mn3 O8,AB3C8,Cr-Mn-O,3,mp-773365_top-down-relax,164,P-3m1,Cr|Mn|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9251000000000005,-5.374,-6.2991,False,False,-85.70574967,-7.142145805833334,-71.47682068,-5.956401723333333,-7.142145805833334,-5.956401723333333,10.9989131,10.9989131,0.045932674999999534,0.05665771979166756,True,5.8446893892590595,5.845704891855278,21.929187,90.0,90.0,120.0021720550062,648.8465202955388,
2.1445,2dm-4368,mp-31516,mp-31516,top-down,Co(ReO4)2,Co1 O8 Re2,AB2C8,Co-O-Re,3,mp-31516_top-down-relax,164,P-3m1,Co|O|Re,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.1445,-4.002,-6.1465,False,False,-86.49346766,-7.863042514545454,-75.60088934,-6.872808121818181,-7.863042514545454,-6.872808121818181,2.9979822,2.9979822,0.016713593636364266,0,True,5.78525881,5.785258664083733,27.001952,90.0,90.0,119.99999505922538,782.6568452536651,
0.03600000000000003,2dm-4369,mp-768680,mp-768680,top-down,CrP2S7,Cr1 P2 S7,AB2C7,Cr-P-S,3,mp-768680_top-down-relax,5,C2,Cr|P|S,5,C2,2,monoclinic,spglib,C 2y,0.03600000000000003,-3.8634,-3.8994,False,False,-52.15674476,-5.215674476,-48.99363929,-4.899363929,-5.215674476,-4.899363929,1.9995179,1.9995179,0.05662506900000075,0.03273208987500009,False,6.3557984265704075,6.355798529596535,23.519958,90.0,90.0,95.56341160516008,945.6408115210608,
0.0,2dm-4370,mvc-1121,mvc-1121,top-down,Ba2Cr3O8,Ba2 Cr3 O8,A2B3C8,Ba-Cr-O,3,mvc-1121_top-down-relax,123,P4/mmm,Ba|Cr|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-89.27867443,-6.8675903407692305,-77.10795584,-5.931381218461539,-6.8675903407692305,-5.931381218461539,6.0046608,6.0046608,0.010164463076923091,0.33741706807692484,True,3.8625050074391707,3.862505015509238,28.19966022233261,89.99283007344326,89.99283007554328,89.99616211698367,420.7091713194173,
0.15759999999999996,2dm-4371,mp-676315,mp-676315,top-down,Y2GeI2,Ge1 I2 Y2,AB2C2,Ge-I-Y,3,mp-676315_top-down-relax,164,P-3m1,Ge|I|Y,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.15759999999999996,-1.1976,-1.3552,False,False,-26.83050489,-5.366100978,-20.6343285,-4.1268657,-5.366100978,-4.1268657,0.0,0.0,0.045589493999999675,0,False,4.2233987,4.223398851978649,27.166957,90.0,90.0,60.0000011903714,419.6582948693953,
0.0,2dm-4372,mp-558896,mp-558896,top-down,Yb3(SF2)2,F4 S2 Yb3,A2B3C4,F-S-Yb,3,mp-558896_top-down-relax,123,P4/mmm,F|S|Yb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-44.39985359,-4.933317065555555,-36.22078992,-4.024532213333334,-4.933317065555555,-4.024532213333334,1.1055619,1.1055619,,0.5898828472222215,False,3.79534992,3.79534992,30.70741,90.0,90.0,90.0,442.33044585431395,
0.0,2dm-4373,mvc-1038,mvc-1038,top-down,BaCr4O8,Ba1 Cr4 O8,AB4C8,Ba-Cr-O,3,mvc-1038_top-down-relax,162,P-31m,Ba|Cr|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-92.60277597,-7.123290459230769,-78.18028975,-6.013868442307692,-7.123290459230769,-6.013868442307692,9.9995986,9.9995986,0.026635518461538332,0.4105616749358898,True,5.5293923,5.529392481332809,24.547956,90.0,90.0,120.0000048976978,649.9811583555129,
0.0,2dm-4374,mp-850099,mp-850099,top-down,CuS2,Cu1 S2,AB2,Cu-S,2,mp-850099_top-down-relax,6,Pm,Cu|S,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-24.38422235,-4.064037058333334,-17.42775615,-2.9046260250000002,-4.064037058333334,-2.9046260250000002,-4e-07,-4e-07,-0.2667083983333338,0.1557863716666663,False,3.3235543,5.2510164,22.830344,90.0,90.0,90.0,398.4360341366502,
2.9225000000000003,2dm-4375,mp-560054,mp-560054,top-down,LuSBr,Br1 Lu1 S1,ABC,Br-Lu-S,3,mp-560054_top-down-relax,59,Pmmn,Br|Lu|S,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.9225000000000003,-1.6101,-4.5326,False,False,-30.17982664,-5.029971106666667,-26.01103002,-4.33517167,-5.029971106666667,-4.33517167,0.0,0.0,0.09473662666666627,0.41130646833333273,False,3.93530837,5.52513848,26.041584,90.0,90.0,90.0,566.2253824057601,
4.376200000000001,2dm-4376,mp-560196,mp-560196,top-down,Al(HO)3,Al1 H3 O3,AB3C3,Al-H-O,3,mp-560196_top-down-relax,14,P2_1/c,Al|H|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.376200000000001,-0.153,-4.5292,True,False,-162.72854482,-5.811733743571429,-156.24151935,-5.5800542625,-5.811733743571429,-5.5800542625,-0.0,-0.0,0.0738315260714284,0.06302747178571444,False,5.06438546,8.82544592,23.706964,90.0,90.0,90.0,1059.5936610711715,
0.0,2dm-4377,mp-849098,mp-849098,top-down,VS2,S2 V1,AB2,S-V,2,mp-849098_top-down-relax,47,Pmmm,S|V,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-18.19791607,-6.065972023333334,-15.77079928,-5.256933093333333,-6.065972023333334,-5.256933093333333,0.1158481,0.1158481,,0.5837582233333327,False,2.89839577,3.40556089,23.446938,90.0,90.0,90.0,231.43682989939563,
2.6710000000000003,2dm-4378,mvc-12466,mvc-12466,top-down,TiO2,O2 Ti1,AB2,O-Ti,2,mvc-12466_top-down-relax,11,P2_1/m,O|Ti,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.6710000000000003,-3.5682,-6.2392,False,False,-105.88510947,-8.8237591225,-94.57910102,-7.881591751666666,-8.8237591225,-7.881591751666666,0.0,0.0,0.039731239583334244,0.14960625499999836,False,5.18183806,5.98602606,21.97372,90.0,90.0,90.0,681.5944193766577,
3.2332,2dm-4379,mp-754494,mp-754494,top-down,BaLaBr5,Ba1 Br5 La1,ABC5,Ba-Br-La,3,mp-754494_top-down-relax,11,P2_1/m,Ba|Br|La,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.2332,-1.954,-5.1872,False,False,-58.88994141,-4.206424386428571,-51.26365606,-3.6616897185714286,-4.206424386428571,-3.6616897185714286,0.0,0.0,,0.05097173339285721,False,4.57516264,16.21298396,24.956723,90.0,90.0,90.0,1851.215802722759,
2.6736,2dm-4380,mp-30244,mp-30244,top-down,Mg2H2O3,H2 Mg2 O3,A2B2C3,H-Mg-O,3,mp-30244_top-down-relax,164,P-3m1,H|Mg|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.6736,0.4872,-2.1864,True,False,-38.71502638,-5.530718054285714,-34.28770112,-4.898243017142858,-5.530718054285714,-4.898243017142858,-0.0,-0.0,0.033245518571428434,0.027901288571427152,False,3.07819529,3.078194653698242,26.500413,90.0,90.0,119.99999619899168,217.45807515368327,
0.8121,2dm-4381,mp-570340,mp-570340,top-down,AgAuCl4,Ag1 Au1 Cl4,ABC4,Ag-Au-Cl,3,mp-570340_top-down-relax,13,P2/c,Ag|Au|Cl,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.8121,-4.0365,-4.8486,False,False,-31.23873508,-2.6032279233333333,-20.36452682,-1.6970439016666665,-2.6032279233333333,-1.6970439016666665,0.0,0.0,0.08657466166666694,0,False,4.1173477638857605,13.152574358337178,22.925014,90.0,90.0,90.00551478541342,1241.4748435483923,
0.0,2dm-4382,mp-570498,mp-570498,top-down,Pr4C2Cl5,C2 Cl5 Pr4,A2B4C5,C-Cl-Pr,3,mp-570498_top-down-relax,47,Pmmm,C|Cl|Pr,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-63.64266249,-5.78569659,-57.11376794,-5.1921607218181824,-5.78569659,-5.1921607218181824,1.44e-05,1.44e-05,0.12378427363636302,0,False,3.91297287,7.84913148,25.972871,90.0,90.0,90.0,797.7161770178795,
0.0,2dm-4383,mp-546898,mp-546898,top-down,Sr2Cu(BrO)2,Br2 Cu1 O2 Sr2,AB2C2D2,Br-Cu-O-Sr,4,mp-546898_top-down-relax,123,P4/mmm,Br|Cu|O|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-34.17984097,-4.882834424285714,-27.21643268,-3.8880618114285714,-4.882834424285714,-3.8880618114285714,-2.5e-06,-2.5e-06,0.048715214285714126,0,False,3.96836132,3.96836132,26.20612488,90.0,90.0,90.0,412.6912129771854,
2.4006,2dm-4384,mp-625956,mp-625956,top-down,Co(HO)2,Co1 H2 O2,AB2C2,Co-H-O,3,mp-625956_top-down-relax,156,P3m1,Co|H|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.4006,-1.7861,-4.1867,True,False,-25.65814383,-5.131628766,-22.62447661,-4.524895322,-5.131628766,-4.524895322,2.9995043,2.9995043,0.07494860800000058,0.27128926949999954,True,3.4470931403530707,3.447093010661168,22.796122,90.0,90.0,60.25836339906776,235.19192530056563,
0.45020000000000016,2dm-4385,mp-8695,mp-8695,top-down,MnPSe3,Mn1 P1 Se3,ABC3,Mn-P-Se,3,mp-8695_top-down-relax,162,P-31m,Mn|P|Se,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.45020000000000016,-2.2033,-2.6535,True,True,-52.66123193,-5.266123193,-45.36512823,-4.536512823000001,-5.266123193,-4.536512823000001,10.001951,10.001951,0.07307752299999937,0,False,6.40488554,6.404885183225904,23.41156667,90.0,90.0,60.00000327417176,831.7328312674966,
2.4092,2dm-4386,mvc-8429,mvc-8429,top-down,ZnGe2WO6,Ge2 O6 W1 Zn1,ABC2D6,Ge-O-W-Zn,4,mvc-8429_top-down-relax,13,P2/c,Ge|O|W|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.4092,-1.951,-4.3602,False,False,-124.74545663,-6.2372728315,-101.32787735,-5.0663938674999995,-6.2372728315,-5.0663938674999995,1.3e-06,1.3e-06,0.0437693785000004,0.15550342058333833,True,4.97364691,8.96875011,24.84813,90.0,90.0,90.0,1108.41038150739,
0.0,2dm-4387,mp-550086,mp-550086,top-down,V2CuO6,Cu1 O6 V2,AB2C6,Cu-O-V,3,mp-550086_top-down-relax,12,C2/m,Cu|O|V,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-60.94524112,-6.771693457777777,-49.54477012,-5.504974457777778,-6.771693457777777,-5.504974457777778,0.9994635,0.9994635,,0.1645397588888926,True,3.6096798008244666,9.112608980617152,23.829942,90.0,90.0,78.57772166258535,768.3278016037789,
4.0626,2dm-4388,mp-554883,mp-554883,top-down,Al(HO)3,Al1 H3 O3,AB3C3,Al-H-O,3,mp-554883_top-down-relax,12,C2/m,Al|H|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,4.0626,-0.0407,-4.1033,True,False,-81.2627934,-5.804485242857143,-78.05527282,-5.57537663,-5.804485242857143,-5.57537663,0.0,0.0,0.0790454614285716,0.07027597249999928,False,4.974018144318281,5.06342564964387,24.009669,90.0,90.0,61.00977326746103,528.9301082605562,
0.0,2dm-4389,mp-755464,mp-755464,top-down,CeBrO,Br1 Ce1 O1,ABC,Br-Ce-O,3,mp-755464_top-down-relax,164,P-3m1,Br|Ce|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-41.78449748,-6.964082913333333,-37.34957366,-6.224928943333333,-6.964082913333333,-6.224928943333333,2.0230583,2.0230583,0.038454623333334936,0.01982247999999931,False,3.97898718,3.9789869566626916,26.91006,90.0,90.0,60.000006456868164,368.9694267044517,
1.8807000000000005,2dm-4390,mp-625913,mp-625913,top-down,TeHO3,H1 O3 Te1,ABC3,H-O-Te,3,mp-625913_top-down-relax,1,P1,H|O|Te,1,P1,1,triclinic,spglib,P 1,1.8807000000000005,-2.9027,-4.7834,False,False,-103.39785289,-5.1698926445,-95.04150137,-4.7520750685,-5.1698926445,-4.7520750685,-0.0,-0.0,,0.06883427954167054,False,4.727513045768975,8.007720888331658,25.76483,90.0,90.0,89.88806527219872,975.3671300087012,
1.0650999999999997,2dm-4391,mp-570829,mp-570829,top-down,VINCl3,Cl3 I1 N1 V1,ABCD3,Cl-I-N-V,4,mp-570829_top-down-relax,2,P-1,Cl|I|N|V,2,P-1,-1,triclinic,spglib,-P 1,1.0650999999999997,-3.4376,-4.5027,False,False,-56.45951923,-4.704959935833333,-48.84457679,-4.070381399166666,-4.704959935833333,-4.070381399166666,-0.0014954,-0.0014954,,0.15122051374999845,False,5.876353159036988,7.633246481192742,25.743521,90.0,90.0,71.06985716222891,1092.2879666781719,
2.4987,2dm-4392,mp-769775,mp-769775,top-down,Li2Cr2O7,Cr2 Li2 O7,A2B2C7,Cr-Li-O,3,mp-769775_top-down-relax,2,P-1,Cr|Li|O,2,P-1,-1,triclinic,spglib,-P 1,2.4987,-3.4652,-5.9639,False,False,-138.95159799,-6.315981726818182,-119.69564661,-5.440711209545454,-6.315981726818182,-5.440711209545454,7.1e-06,7.1e-06,0.0196899063636371,0.023312294280303014,True,5.6050141513500344,7.746436735845638,25.09158,90.0,90.0,75.76230404454773,1055.9847153351448,
1.5517000000000003,2dm-4393,mp-616514,mp-616514,top-down,S(IN)2,I2 N2 S1,AB2C2,I-N-S,3,mp-616514_top-down-relax,2,P-1,I|N|S,2,P-1,-1,triclinic,spglib,-P 1,1.5517000000000003,-2.7412,-4.2929,True,False,-82.13093696,-4.106546848,-75.84560698,-3.792280349,-4.106546848,-3.792280349,0.0,0.0,0.12947258299999964,0.4475875303750003,False,12.139886220905332,12.48684199902601,20.502237,90.0,90.0,90.1812512075997,3107.8947964633417,
5.4113,2dm-4394,mp-642650,mp-642650,top-down,LiP(HO)2,H2 Li1 O2 P1,ABC2D2,H-Li-O-P,4,mp-642650_top-down-relax,67,Cmme,H|Li|O|P,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,5.4113,0.2023,-5.209,True,False,-64.66097866,-5.388414888333333,-61.635304,-5.136275333333333,-5.388414888333333,-5.136275333333333,-0.0,-0.0,0.02618292750000073,0.015119672031641329,False,5.414955474874384,5.414955813733144,25.187049,90.0,90.0,59.76143105673724,638.041112056275,
4.6653,2dm-4395,mp-975666,mp-975666,top-down,PrBrO,Br1 O1 Pr1,ABC,Br-O-Pr,3,mp-975666_top-down-relax,129,P4/nmm,Br|O|Pr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,4.6653,0.3429,-4.3224,True,False,-39.87640984,-6.646068306666667,-36.03285434,-6.005475723333333,-6.646068306666667,-6.005475723333333,0.0,0.0,0.0705078333333331,0,False,4.02462635,4.02462635,25.51401,90.0,90.0,90.0,413.2661686741874,
0.0,2dm-4396,mp-573810,mp-573810,top-down,U2Te5,Te5 U2,A2B5,Te-U,2,mp-573810_top-down-relax,47,Pmmm,Te|U,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-84.72567245,-6.051833746428572,-73.7038938,-5.264563842857143,-6.051833746428572,-5.264563842857143,9.055999,9.055999,0.05012358857142907,0.003934078571428579,False,4.172960475525246,6.149786270048445,33.881617,90.0,90.0,90.00272101240931,869.4976692734198,
1.7679,2dm-4397,mp-775831,mp-775831,top-down,TiMn2O6,Mn2 O6 Ti1,AB2C6,Mn-O-Ti,3,mp-775831_top-down-relax,12,C2/m,Mn|O|Ti,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.7679,-4.6689,-6.4368,False,False,-68.93190977,-7.659101085555556,-58.83955213,-6.537728014444444,-7.659101085555556,-6.537728014444444,6.0028218,6.0028218,0.05919818777777852,0.08237224305555557,True,2.94624158,7.783554273913399,21.926218,90.0,90.0,100.90964159619244,493.72962675420456,
2.5267,2dm-4398,mvc-15812,mvc-15812,top-down,Mg2Sn3O8,Mg2 O8 Sn3,A2B3C8,Mg-O-Sn,3,mvc-15812_top-down-relax,10,P2/m,Mg|O|Sn,10,P2/m,2/m,monoclinic,spglib,-P 2y,2.5267,-1.468,-3.9947,False,False,-77.73695334,-5.979765641538462,-63.62642692,-4.894340532307693,-5.979765641538462,-4.894340532307693,-0.0,-0.0,0.19848274230769203,0.22406011576923124,False,5.45456734,6.32455643,24.320573,90.0,90.0,90.0,839.004291888295,
0.0,2dm-4399,mp-753342,mp-753342,top-down,LiCuF4,Cu1 F4 Li1,ABC4,Cu-F-Li,3,mp-753342_top-down-relax,7,Pc,Cu|F|Li,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-46.206539,-3.8505449166666668,-31.14553269,-2.5954610575,-3.8505449166666668,-2.5954610575,-0.0009681,-0.0009681,0.28794455249999995,0.32039988916666706,False,3.8070213093135394,5.100453432189439,29.270304,90.0,90.0,89.83255815732886,568.3547225340565,
1.1883,2dm-4400,mp-561489,mp-561489,top-down,AgTeO3,Ag1 O3 Te1,ABC3,Ag-O-Te,3,mp-561489_top-down-relax,11,P2_1/m,Ag|O|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.1883,-2.3148,-3.5031,True,False,-95.63851442,-4.781925721,-78.01788505,-3.9008942525,-4.781925721,-3.9008942525,0.0,0.0,0.20341808949999995,0.11538372549999742,False,6.75574906,7.44796185,27.200997,90.0,90.0,90.0,1368.660632075435,
2.9269,2dm-4401,mp-559618,mp-559618,top-down,NaB(CO2)4,B1 C4 Na1 O8,ABC4D8,B-C-Na-O,4,mp-559618_top-down-relax,51,Pmma,B|C|Na|O,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.9269,-3.0854,-6.0123,True,False,-208.59673653,-7.4498834474999995,-195.32928642,-6.976045943571428,-7.4498834474999995,-6.976045943571428,-0.0,-0.0,0.075628506428572,0.0938219652455361,False,7.88833997,10.36931001,22.925255,90.0,90.0,90.0,1875.2088900515703,
2.4768,2dm-4402,mp-570610,mp-570610,top-down,CdI2,Cd1 I2,AB2,Cd-I,2,mp-570610_top-down-relax,164,P-3m1,Cd|I,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.4768,-1.4254,-3.9022,False,False,-5.71587185,-1.9052906166666668,-2.66467089,-0.88822363,-1.9052906166666668,-0.88822363,0.0,0.0,0.08304719256410253,0.00446399355555549,False,4.28242564,4.282426366460042,23.435848,90.0,90.0,120.00000182468439,372.21256623562397,
4.5598,2dm-4403,mp-706278,mp-706278,top-down,CaP2(H2O3)3,Ca1 H6 O9 P2,AB2C6D9,Ca-H-O-P,4,mp-706278_top-down-relax,2,P-1,Ca|H|O|P,2,P-1,-1,triclinic,spglib,-P 1,4.5598,0.6799,-3.8799,False,False,-218.73266506,-6.0759073627777775,-206.65516622,-5.740421283888889,-6.0759073627777775,-5.740421283888889,-0.0,-0.0,0.059161629166666785,0.04554085666666463,False,5.660949698436382,6.217677925208484,31.53609,90.0,90.0,65.81141009952803,1012.5494836103916,
0.0,2dm-4404,mp-569240,mp-569240,top-down,Fe3Se4,Fe3 Se4,A3B4,Fe-Se,2,mp-569240_top-down-relax,12,C2/m,Fe|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-40.21397748,-5.744853925714286,-30.7840243,-4.397717757142857,-5.744853925714286,-4.397717757142857,5.6391278,5.6391278,0.047775177142857395,0.18130849500000057,False,3.46539462,3.499053322536355,28.870951350937194,89.65193232426006,89.99999996088086,119.68229150383428,304.13461479315043,
0.0,2dm-4405,mp-973599,mp-973599,top-down,Hg3As,As1 Hg3,AB3,As-Hg,2,mp-973599_top-down-relax,191,P6/mmm,As|Hg,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-4.03539802,-1.008849505,1.97021869,0.4925546725,-1.008849505,0.4925546725,2.8e-06,2.8e-06,,0.3834359712500002,False,5.90496589,5.904966244418557,20.0,90.0,90.0,120.00000303035866,603.9422695531072,
0.9707,2dm-4406,mp-34202,mp-34202,top-down,Bi2Te3,Bi2 Te3,A2B3,Bi-Te,2,mp-34202_top-down-relax,164,P-3m1,Bi|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9707,-0.6949,-1.6656,False,False,-18.34371047,-3.668742094,-13.50078032,-2.700156064,-3.668742094,-2.700156064,-0.0,-0.0,0.07791406399999978,0,False,4.42216246,4.42216200213496,27.568998,90.0,90.0,60.00000405540996,466.8968816935117,
4.1061000000000005,2dm-4407,mp-753309,mp-753309,top-down,Bi2OF4,Bi2 F4 O1,AB2C4,Bi-F-O,3,mp-753309_top-down-relax,13,P2/c,Bi|F|O,13,P2/c,2/m,monoclinic,spglib,-P 2yc,4.1061000000000005,-0.9609,-5.067,True,False,-70.23601211,-5.016858007857143,-55.19662251,-3.9426158935714284,-5.016858007857143,-3.9426158935714284,0.0,0.0,0.132725681428572,0.07426323625000197,False,5.88013846,5.52338769,25.460398,90.0,90.0,90.0,826.9100468109858,
3.1189,2dm-4408,mvc-6826,mvc-6826,top-down,Mg(SnO2)2,Mg1 O4 Sn2,AB2C4,Mg-O-Sn,3,mvc-6826_top-down-relax,59,Pmmn,Mg|O|Sn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,3.1189,-0.1502,-3.2691,True,False,-165.25121368,-5.90182906,-132.85268377,-4.744738706071429,-5.90182906,-4.744738706071429,-0.0,-0.0,0.0337175296428569,0.1603541871428602,False,6.120318163955121,11.019323161091311,25.619207,90.0,90.0,89.99851486083159,1727.8045040262532,
3.0927000000000002,2dm-4409,mp-559088,mp-559088,top-down,La2Si(IO2)2,I2 La2 O4 Si1,AB2C2D4,I-La-O-Si,4,mp-559088_top-down-relax,14,P2_1/c,I|La|O|Si,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.0927000000000002,0.649,-2.4437,True,False,-252.79084409,-7.021967891388889,-235.38251825,-6.538403284722222,-7.021967891388889,-6.538403284722222,0.0,0.0,0.029593939722222018,0.02717889194444556,False,8.580808873161768,8.486421832586071,28.088202,90.0,90.0,90.09423568988636,2045.3903205630666,
0.04730000000000034,2dm-4410,mp-676040,mp-676040,top-down,NiPS3,Ni1 P1 S3,ABC3,Ni-P-S,3,mp-676040_top-down-relax,162,P-31m,Ni|P|S,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.04730000000000034,-2.4858,-2.5331,False,True,-49.18566919,-4.918566919,-42.33727413,-4.2337274129999996,-4.918566919,-4.2337274129999996,4.0034849,4.0034849,0.061912153000000636,0.06499456523999925,False,5.82785175,5.825031654128322,23.03721,90.0,90.0,59.983978060544814,677.1691424096936,
2.9352,2dm-4411,mp-746690,mp-746690,top-down,FeP3(H2O3)3,Fe1 H6 O9 P3,AB3C6D9,Fe-H-O-P,4,mp-746690_top-down-relax,7,Pc,Fe|H|O|P,7,Pc,m,monoclinic,spglib,P -2yc,2.9352,-2.2386,-5.1738,False,False,-227.02520594,-5.974347524736842,-211.65744686,-5.569932812105263,-5.974347524736842,-5.569932812105263,10.0015485,10.0015485,0.06715947763157981,0.10006122005639106,True,6.46125195,9.77601221,27.947416,90.0,90.0,90.0,1765.3062997664265,
0.0,2dm-4412,mp-504594,mp-504594,top-down,ZrBr,Br1 Zr1,AB,Br-Zr,2,mp-504594_top-down-relax,164,P-3m1,Br|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-24.39242894,-6.098107235,-20.37184016,-5.09296004,-6.098107235,-5.09296004,0.0,0.0,0.05514252999999947,0,False,3.53060884,3.530608411368499,26.10845122,90.0,90.0,60.00000535338816,281.8453802972068,
0.0,2dm-4413,mp-675978,mp-675978,top-down,K2Bi3F11,Bi3 F11 K2,A2B3C11,Bi-F-K,3,mp-675978_top-down-relax,1,P1,Bi|F|K,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-72.40112986,-4.52507061625,-54.97479364,-3.4359246025,-4.52507061625,-3.4359246025,-0.000437,-0.000437,,0.1987286078124999,False,3.94337940124555,4.346564604415108,35.981735,90.0,90.0,116.41705497566774,552.3328621759832,
0.0,2dm-4414,mp-762575,mp-762575,top-down,Li2(FeO2)3,Fe3 Li2 O6,A2B3C6,Fe-Li-O,3,mp-762575_top-down-relax,157,P31m,Fe|Li|O,157,P31m,3m,trigonal,spglib,P 3 -2,0.0,,,False,True,-64.47672117,-5.861520106363637,-51.50610292,-4.682372992727273,-5.861520106363637,-4.682372992727273,13.9966192,13.9966192,,0.29539994062499986,True,5.158177915032404,5.209650149635864,21.596397221859043,90.32946971781155,89.83228796783767,120.2744721872794,501.1893371297586,
2.8059000000000003,2dm-4415,mp-755382,mp-755382,top-down,BiSbO3,Bi1 O3 Sb1,ABC3,Bi-O-Sb,3,mp-755382_top-down-relax,147,P-3,Bi|O|Sb,147,P-3,-3,trigonal,spglib,-P 3,2.8059000000000003,-0.183,-2.9889,True,False,-57.25707235,-5.725707235,-49.06780813,-4.906780813,-5.725707235,-4.906780813,0.0,0.0,0.1860986010000003,0.13814262572727465,False,6.005678017737646,6.006754322780816,25.233042,90.0,90.0,119.88829303703724,789.2051547236223,
3.958,2dm-4416,mp-645740,mp-645740,top-down,SnSO4,O4 S1 Sn1,ABC4,O-S-Sn,3,mp-645740_top-down-relax,2,P-1,O|S|Sn,2,P-1,-1,triclinic,spglib,-P 1,3.958,0.2149,-3.7431,False,False,-143.74882114,-5.9895342141666665,-125.07378097,-5.211407540416666,-5.9895342141666665,-5.211407540416666,-0.0,-0.0,0.041278789583333975,0.04045980291666762,False,4.97606265765364,10.060077916954434,25.140881,90.0,90.0,91.695314268822,1257.9910095299458,
0.9089,2dm-4417,mvc-16207,mvc-16207,top-down,Ca2CoO3,Ca2 Co1 O3,AB2C3,Ca-Co-O,3,mvc-16207_top-down-relax,123,P4/mmm,Ca|Co|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.9089,-0.506,-1.4149,True,False,-36.57706645,-6.096177741666666,-30.55455377,-5.092425628333333,-6.096177741666666,-5.092425628333333,3.0002241,3.0002241,0.005437685000000414,0.21821305416666714,True,3.242518396469508,3.2425182140983724,24.417755,90.0,90.0,89.99551937109824,256.72644297913484,
3.9113999999999995,2dm-4418,mp-766855,mp-766855,top-down,BaH9IO5,Ba1 H9 I1 O5,ABC5D9,Ba-H-I-O,4,mp-766855_top-down-relax,2,P-1,Ba|H|I|O,2,P-1,-1,triclinic,spglib,-P 1,3.9113999999999995,-0.8224,-4.7338,False,False,-156.46056536,-4.8893926675,-148.85207036,-4.65162719875,-4.8893926675,-4.65162719875,0.0,0.0,0.05014221750000036,0.03390225625000021,False,6.292413405154944,7.964916726626698,28.183747,90.0,90.0,72.6983066279702,1348.6144237522667,
0.7400000000000002,2dm-4419,mp-775006,mp-775006,top-down,Mn2CrO6,Cr1 Mn2 O6,AB2C6,Cr-Mn-O,3,mp-775006_top-down-relax,12,C2/m,Cr|Mn|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.7400000000000002,-5.5735,-6.3135,False,False,-64.36254364,-7.151393737777777,-53.76327152,-5.973696835555556,-7.151393737777777,-5.973696835555556,8.0002638,8.0002638,0.04553960444444449,0.07183519499998958,True,2.90309236,7.769202296167682,21.927806,90.0,90.0,100.76804016428396,485.8666747689022,
2.5853,2dm-4420,mp-774228,mp-774228,top-down,Co(IO3)2,Co1 I2 O6,AB2C6,Co-I-O,3,mp-774228_top-down-relax,1,P1,Co|I|O,1,P1,1,triclinic,spglib,P 1,2.5853,-1.8122,-4.3975,False,False,-41.71679706,-4.635199673333333,-35.26851708,-3.9187241200000003,-4.635199673333333,-3.9187241200000003,3.0009955,3.0009955,0.1695575008333332,0.1019264830555544,True,5.396501546177074,5.530063228018974,23.167979031032118,88.88474687923589,85.5062927570431,87.60161593021752,688.5817492124754,
1.5274,2dm-4421,mp-761501,mp-761501,top-down,Mn2CoO6,Co1 Mn2 O6,AB2C6,Co-Mn-O,3,mp-761501_top-down-relax,12,C2/m,Co|Mn|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.5274,-4.9483,-6.4757,False,False,-59.67466674,-6.630518526666666,-49.45814431,-5.495349367777778,-6.630518526666666,-5.495349367777778,7.0020506,7.0020506,,0.021583948055556412,True,2.8954737174510803,7.625787697519936,21.933201357186796,90.01895599299269,90.00588217789432,100.94610505770534,475.4798509288515,
0.0,2dm-4422,mp-569662,mp-569662,top-down,V2NiSe4,Ni1 Se4 V2,AB2C4,Ni-Se-V,3,mp-569662_top-down-relax,164,P-3m1,Ni|Se|V,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-41.28826525,-5.898323607142857,-32.51306052,-4.644722931428572,-5.898323607142857,-4.644722931428572,1.9860557,1.9860557,0.07791573714285605,0.12056220333333556,False,3.5817861043856225,3.5817863183123224,28.748867,90.0,90.0,59.98505149794682,319.3634770250549,
0.0,2dm-4423,mp-690578,mp-690578,top-down,Nb2SiTe4,Nb2 Si1 Te4,AB2C4,Nb-Si-Te,3,mp-690578_top-down-relax,6,Pm,Nb|Si|Te,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-39.55238482,-5.650340688571428,-33.71367463,-4.816239232857143,-5.650340688571428,-4.816239232857143,-1.4e-06,-1.4e-06,0.11316699714285683,0.3026563467857146,False,3.710387417385216,6.69566667391409,25.318392,90.0,90.0,89.98518973623995,628.9978906188373,
0.6556000000000002,2dm-4424,mp-985831,mp-985831,top-down,HfSe2,Hf1 Se2,AB2,Hf-Se,2,mp-985831_top-down-relax,164,P-3m1,Hf|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6556000000000002,-2.6995,-3.3551,False,False,-20.97335912,-6.991119706666667,-18.83144079,-6.27714693,-6.991119706666667,-6.27714693,-0.0,-0.0,0.09108574333333408,0,False,3.77086905,3.7708688518899867,23.150314,90.0,90.0,120.00000182563333,285.08238859124504,
0.0,2dm-4425,mp-32887,mp-32887,top-down,HfTe2,Hf1 Te2,AB2,Hf-Te,2,mp-32887_top-down-relax,164,P-3m1,Hf|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.70500176,-6.235000586666666,-16.16147773,-5.3871592433333335,-6.235000586666666,-5.3871592433333335,-2e-07,-2e-07,0.103543946666667,0,False,3.98484277,3.984843144690355,23.555608,90.0,90.0,120.00000527395274,323.9271485706606,
0.0,2dm-4426,mp-760825,mp-760825,top-down,LiCu3F10,Cu3 F10 Li1,AB3C10,Cu-F-Li,3,mp-760825_top-down-relax,7,Pc,Cu|F|Li,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-107.36830329,-3.8345822603571427,-67.61724752,-2.414901697142857,-3.8345822603571427,-2.414901697142857,1.1879946,1.1879946,,0,False,3.7777572996078583,14.255165366203299,28.639176,90.0,90.0,90.11845508477866,1542.2895051589185,
0.8491,2dm-4427,mp-644424,mp-644424,top-down,Sr2CoO3,Co1 O3 Sr2,AB2C3,Co-O-Sr,3,mp-644424_top-down-relax,123,P4/mmm,Co|O|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.8491,0.1629,-0.6862,True,False,-34.85810693,-5.809684488333333,-29.22848008,-4.8714133466666665,-5.809684488333333,-4.8714133466666665,3.0003097,3.0003097,0.11607982666666672,0.24674740083333369,True,3.5075378566589404,3.5075371988882775,24.521056,90.0,90.0,90.73921495997261,301.6530185993023,
1.4834,2dm-4428,mp-626221,mp-626221,top-down,V3H5O8,H5 O8 V3,A3B5C8,H-O-V,3,mp-626221_top-down-relax,1,P1,H|O|V,1,P1,1,triclinic,spglib,P 1,1.4834,-1.9876,-3.471,False,False,-102.25476534,-6.39092283375,-91.5866657,-5.72416660625,-6.39092283375,-5.72416660625,4.006911,4.006911,,0.10844945531249994,True,3.0763828109764395,9.610763431397688,25.334731,90.0,90.0,81.04805127732075,739.9323554888215,
0.6612,2dm-4429,mp-676241,mp-676241,top-down,FeCl3,Cl3 Fe1,AB3,Cl-Fe,2,mp-676241_top-down-relax,1,P1,Cl|Fe,1,P1,1,triclinic,spglib,P 1,0.6612,-4.8513,-5.5125,False,False,-33.52823646,-4.1910295575,-25.40698851,-3.17587356375,-4.1910295575,-3.17587356375,10.003955,10.003955,,0.01456462791666624,False,3.655353249173441,9.162026644501115,25.609538,90.0,90.0,89.28166947801998,857.6073900471853,
0.0,2dm-4430,mvc-13410,mvc-13410,top-down,Ca(SnN)2,Ca1 N2 Sn2,AB2C2,Ca-N-Sn,3,mvc-13410_top-down-relax,115,P-4m2,Ca|N|Sn,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-27.02036468,-5.404072936,-20.97106492,-4.194212984,-5.404072936,-4.194212984,0.0021523,0.0021523,0.04024671999999985,0.2808736370000009,False,3.4237701,3.4237701,25.574963,90.0,90.0,90.0,299.7948746960385,
0.0,2dm-4431,mp-642803,mp-642803,top-down,Zr2HBr2,Br2 H1 Zr2,AB2C2,Br-H-Zr,3,mp-642803_top-down-relax,11,P2_1/m,Br|H|Zr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-56.75259074,-5.675259074,-49.04950575,-4.904950575,-5.675259074,-4.904950575,-2.33e-05,-2.33e-05,0.04188632500000011,0.024566087499998446,False,3.54713102,5.95092136,26.418606,90.0,90.0,90.0,557.6623691264101,
2.6976999999999998,2dm-4432,mp-31903,mp-31903,top-down,Ta2MnZn2O8,Mn1 O8 Ta2 Zn2,AB2C2D8,Mn-O-Ta-Zn,4,mp-31903_top-down-relax,13,P2/c,Mn|O|Ta|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.6976999999999998,0.0759,-2.6218,False,False,-203.34533193,-7.820974304999999,-175.22565751,-6.73944836576923,-7.820974304999999,-6.73944836576923,10.007523,10.007523,0.12037980038461615,0.09194479749999829,True,5.33061124,6.05061031,28.595393,90.0,90.0,90.0,922.3001163118271,
0.4267999999999996,2dm-4433,mp-556582,mp-556582,top-down,Cu(IO3)2,Cu1 I2 O6,AB2C6,Cu-I-O,3,mp-556582_top-down-relax,11,P2_1/m,Cu|I|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.4267999999999996,-2.3572,-2.784,False,False,-79.71401784,-4.428556546666666,-65.11233928,-3.617352182222222,-4.428556546666666,-3.617352182222222,1.9641896,1.9641896,0.06877829388888879,0.02094956277777804,False,4.86089116,6.38060875,26.699999,90.0,90.0,90.0,828.1123416279959,
0.0,2dm-4434,mp-997044,mp-997044,top-down,CuO2F,Cu1 F1 O2,ABC2,Cu-F-O,3,mp-997044_top-down-relax,31,Pmn2_1,Cu|F|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.0,,,False,True,-36.07792275,-4.50974034375,-25.40106426,-3.1751330325,-4.50974034375,-3.1751330325,1.45e-05,1.45e-05,,0,False,4.04055465,3.16319196,26.097078,90.0,90.0,90.0,333.54805832356817,
3.3996999999999997,2dm-4435,mp-29798,mp-29798,top-down,TlBrO3,Br1 O3 Tl1,ABC3,Br-O-Tl,3,mp-29798_top-down-relax,156,P3m1,Br|O|Tl,156,P3m1,3m,trigonal,spglib,"P 3 -2""",3.3996999999999997,-2.416,-5.8157,False,False,-19.10808071,-3.821616142,-14.40651571,-2.881303142,-3.821616142,-2.881303142,-0.0,-0.0,,0.18094854000000016,False,6.1348726,6.134873101791503,22.116076,90.0,90.0,60.00000270570048,720.8582106522475,
0.8949000000000003,2dm-4436,mp-669496,mp-669496,top-down,PtI4,I4 Pt1,AB4,I-Pt,2,mp-669496_top-down-relax,29,Pca2_1,I|Pt,29,Pca2_1,mm2,orthorhombic,spglib,P 2c -2ac,0.8949000000000003,-2.4762,-3.3711,True,False,-51.15637691,-2.5578188455,-38.62663698,-1.931331849,-2.5578188455,-1.931331849,-0.0,-0.0,,0,False,6.85782674,15.63074265,25.450448,90.0,90.0,90.0,2728.107961421125,
3.9825999999999997,2dm-4437,mp-30002,mp-30002,top-down,Sc(IO3)3,I3 O9 Sc1,AB3C9,I-O-Sc,3,mp-30002_top-down-relax,147,P-3,I|O|Sc,147,P-3,-3,trigonal,spglib,-P 3,3.9825999999999997,-0.9675,-4.9501,False,False,-134.71136906,-5.181206502307693,-118.06221447,-4.5408544026923074,-5.181206502307693,-4.5408544026923074,0.0,0.0,0.122912191153846,0,False,9.82766418,9.82766449950516,22.843548,90.0,90.0,59.99999776776765,1910.710147157826,
2.4425,2dm-4438,mvc-14586,mvc-14586,top-down,ZnSnO2,O2 Sn1 Zn1,ABC2,O-Sn-Zn,3,mvc-14586_top-down-relax,12,C2/m,O|Sn|Zn,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.4425,-0.4566,-2.8991,False,False,-80.77771186,-5.04860699125,-58.77888651,-3.673680406875,-5.04860699125,-3.673680406875,-0.0,-0.0,0.058999171875000034,0.10929498125000059,False,3.3950216505721778,9.513943473029705,26.230446,90.0,90.0,100.21437490648522,833.8167084479745,
0.0,2dm-4439,mp-600622,mp-600622,top-down,EuIO,Eu1 I1 O1,ABC,Eu-I-O,3,mp-600622_top-down-relax,129,P4/nmm,Eu|I|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-46.39721388,-7.73286898,-39.019383,-6.5032305,-7.73286898,-6.5032305,12.0065688,12.0065688,0.05128808333333357,0,False,4.01009827,4.01009827,26.57140462,90.0,90.0,90.0,427.2917852855566,
3.4783,2dm-4440,mvc-5642,mvc-5642,top-down,MgNiP2O7,Mg1 Ni1 O7 P2,ABC2D7,Mg-Ni-O-P,4,mvc-5642_top-down-relax,2,P-1,Mg|Ni|O|P,2,P-1,-1,triclinic,spglib,-P 1,3.4783,-1.9519,-5.4302,False,False,-145.13241082,-6.5969277645454545,-127.54054633,-5.797297560454545,-6.5969277645454545,-5.797297560454545,3.994881,3.994881,0.1674127209090912,0.12156618363635996,True,5.9224018210659395,8.178492702759637,24.438904,90.0,90.0,102.32113371578014,1156.4656285236913,
0.0,2dm-4441,mvc-13721,mvc-13721,top-down,Ba2Ni3O8,Ba2 Ni3 O8,A2B3C8,Ba-Ni-O,3,mvc-13721_top-down-relax,123,P4/mmm,Ba|Ni|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-63.38968097,-4.876129305384615,-48.55758697,-3.735198997692308,-4.876129305384615,-3.735198997692308,7.139066,7.139066,0.02016164769230766,0.3461767933974311,True,3.905119771801251,3.9068747703735203,28.320098,90.0,90.0,89.97739575540979,432.07443152307786,
1.5472999999999995,2dm-4442,mp-611219,mp-611219,top-down,Hg,Hg1,A,Hg,1,mp-611219_top-down-relax,191,P6/mmm,Hg,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,1.5472999999999995,-2.5969,-4.1442,False,False,-0.21638895,-0.21638895,1.66138101,1.66138101,-0.21638895,1.66138101,0.0,0.0,,0.0873015,False,3.4582404694463746,3.5066956987064946,20.0,90.0,90.0,119.54221358445754,211.00796690376478,
0.0,2dm-4443,mvc-1378,mvc-1378,top-down,Ba2Mn3O7,Ba2 Mn3 O7,A2B3C7,Ba-Mn-O,3,mvc-1378_top-down-relax,25,Pmm2,Ba|Mn|O,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-81.50827532,-6.792356276666666,-68.60162865,-5.7168023875,-6.792356276666666,-5.7168023875,12.2717066,12.2717066,0.0066132208333335996,0.28060824776030735,True,3.775494807513156,3.816576125817743,29.284799112774465,90.08181590104937,90.05233068303816,89.97256679713053,421.9775850645337,
4.3064,2dm-4444,mvc-13239,mvc-13239,top-down,TiF4,F4 Ti1,AB4,F-Ti,2,mvc-13239_top-down-relax,1,P1,F|Ti,1,P1,1,triclinic,spglib,P 1,4.3064,-4.5372,-8.8436,False,False,-63.55979019,-6.355979019,-52.53035613,-5.253035613,-6.355979019,-5.253035613,0.0,0.0,0.07995983200000012,0.06848032399999937,False,5.159008663341536,5.45899043227456,22.755988,90.0,90.0,87.56941343503921,640.2998352851838,
1.0928000000000004,2dm-4445,mp-997028,mp-997028,top-down,AgO2F,Ag1 F1 O2,ABC2,Ag-F-O,3,mp-997028_top-down-relax,17,P222_1,Ag|F|O,17,P222_1,222,orthorhombic,spglib,P 2c 2,1.0928000000000004,-4.7433,-5.8361,False,False,-32.68709886,-4.0858873575,-23.74891628,-2.968614535,-4.0858873575,-2.968614535,0.0,0.0,0.08803933374999984,0,False,4.02468671,7.08576093,21.962158,90.0,90.0,90.0,626.316115655383,
0.006600000000000161,2dm-4446,mp-505133,mp-505133,top-down,Ta4Co2PdSe12,Co2 Pd1 Se12 Ta4,AB2C4D12,Co-Pd-Se-Ta,4,mp-505133_top-down-relax,12,C2/m,Co|Pd|Se|Ta,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.006600000000000161,-2.8767,-2.8833,False,False,-119.56694758,-6.292997241052632,-105.6966278,-5.562980410526316,-6.292997241052632,-5.562980410526316,-1.05e-05,-1.05e-05,,0.07138116973684117,False,3.42984461,18.309061368855268,25.291044,90.0,90.0,95.37450010838167,1581.2254863111875,
0.013100000000000112,2dm-4447,mp-997013,mp-997013,top-down,AgClO2,Ag1 Cl1 O2,ABC2,Ag-Cl-O,3,mp-997013_top-down-relax,11,P2_1/m,Ag|Cl|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.013100000000000112,-3.1519,-3.165,False,False,-30.63318172,-3.829147715,-23.01026644,-2.876283305,-3.829147715,-2.876283305,4.0015687,4.0015687,0.059070548750000285,0,False,3.67037323,3.9507919,29.636063,90.0,90.0,90.0,429.7490177462671,
0.0,2dm-4448,mp-542449,mp-542449,top-down,Sc5Cl8,Cl8 Sc5,A5B8,Cl-Sc,2,mp-542449_top-down-relax,10,P2/m,Cl|Sc,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-69.430099,-5.340776846153846,-56.84957715,-4.373044396153846,-5.340776846153846,-4.373044396153846,0.645332,0.645332,0.0792868999999996,0.0015089102097904927,False,3.5320244307010054,13.297102086093604,25.191904,90.0,90.0,89.99940694013338,1183.155139240348,
1.2149,2dm-4449,mvc-15486,mvc-15486,top-down,W3O8,O8 W3,A3B8,O-W,2,mvc-15486_top-down-relax,10,P2/m,O|W,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.2149,-3.9985,-5.2134,False,False,-80.29660448,-7.299691316363636,-70.69482167,-6.42680197,-7.299691316363636,-6.42680197,2.0041808,2.0041808,0.01158185545454593,0.27082159506993086,True,5.325129317658071,6.14813592,21.94812947543014,90.0,91.36471887385332,90.0,718.3695661900421,
0.0,2dm-4450,mp-675929,mp-675929,top-down,Ti(FeSe2)2,Fe2 Se4 Ti1,AB2C4,Fe-Se-Ti,3,mp-675929_top-down-relax,2,P-1,Fe|Se|Ti,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-42.37951882,-6.054216974285715,-33.49831716,-4.78547388,-6.054216974285715,-4.78547388,1.5864231,1.5864231,0.06511409000000068,0.11990895999999918,False,3.8739976260939835,6.059808828366147,23.232574,90.0,90.0,78.38646781480365,534.2350019989186,
1.878,2dm-4451,mvc-2876,mvc-2876,top-down,Zn(SbO2)4,O8 Sb4 Zn1,AB4C8,O-Sb-Zn,3,mvc-2876_top-down-relax,1,P1,O|Sb|Zn,1,P1,1,triclinic,spglib,P 1,1.878,-1.9911,-3.8691,False,False,-73.49134208,-5.65318016,-64.81228035,-4.985560026923077,-5.65318016,-4.985560026923077,-0.0,-0.0,0.0982588338461543,0.1350929110576926,False,3.262032768072648,9.27244958684508,26.086289,90.0,90.0,82.3795969997568,782.0644427528085,
4.1899999999999995,2dm-4452,mp-542967,mp-542967,top-down,SnSO4,O4 S1 Sn1,ABC4,O-S-Sn,3,mp-542967_top-down-relax,31,Pmn2_1,O|S|Sn,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,4.1899999999999995,-1.9039,-6.0939,False,False,-71.51753966,-5.959794971666667,-61.65079843,-5.137566535833334,-5.959794971666667,-5.137566535833334,-0.0,-0.0,0.1654575537499996,0.06617548416666708,False,5.3337425,7.31761513,25.800084,90.0,90.0,90.0,1006.9843688352045,
0.8890999999999998,2dm-4453,mp-541837,mp-541837,top-down,Bi2Se3,Bi2 Se3,A2B3,Bi-Se,2,mp-541837_top-down-relax,164,P-3m1,Bi|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.8890999999999998,-1.6487,-2.5378,False,False,-20.18026238,-4.036052476,-15.89496548,-3.178993096,-4.036052476,-3.178993096,0.0,0.0,0.06772491800000013,0,False,4.17518381,4.175184288205163,27.040325,90.0,90.0,60.00000386802003,408.21955512834955,
2.7076,2dm-4454,mp-636827,mp-636827,top-down,TiO2,O2 Ti1,AB2,O-Ti,2,mp-636827_top-down-relax,25,Pmm2,O|Ti,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,2.7076,-3.0333,-5.7409,True,False,-103.99393013,-8.666160844166667,-92.30456627,-7.692047189166666,-8.666160844166667,-7.692047189166666,-0.0,-0.0,0.0035877950000005043,0.30720453333333353,False,6.25735332,6.52127479204033,22.009726,90.0,90.0,118.67002747681147,788.0142799228626,
0.9563000000000001,2dm-4455,mp-7038,mp-7038,top-down,TlPd2Se3,Pd2 Se3 Tl1,AB2C3,Pd-Se-Tl,3,mp-7038_top-down-relax,164,P-3m1,Pd|Se|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9563000000000001,-1.8792,-2.8355,False,False,-50.64532831,-4.220444025833333,-36.5156196,-3.0429683,-4.220444025833333,-3.0429683,0.0,0.0,0.12604021666666654,0,False,7.34879902,7.348798718080867,24.71473241,90.0,90.0,120.00000135905269,1155.8973308401469,
4.5451,2dm-4456,mp-754969,mp-754969,top-down,TmBrO,Br1 O1 Tm1,ABC,Br-O-Tm,3,mp-754969_top-down-relax,129,P4/nmm,Br|O|Tm,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,4.5451,0.1102,-4.4349,True,False,-39.85324489,-6.6422074816666665,-35.0796134,-5.846602233333333,-6.6422074816666665,-5.846602233333333,-0.0,-0.0,0.047668846666667264,0,False,3.76339921,3.76339921,25.584692,90.0,90.0,90.0,362.36043465233234,
4.9742,2dm-4457,mp-697701,mp-697701,top-down,LaP3H8O7,H8 La1 O7 P3,AB3C7D8,H-La-O-P,4,mp-697701_top-down-relax,2,P-1,H|La|O|P,2,P-1,-1,triclinic,spglib,-P 1,4.9742,0.4752,-4.499,False,False,-218.84070864,-5.7589660168421055,-210.75493623,-5.546182532368421,-5.7589660168421055,-5.546182532368421,-0.0,-0.0,0.044792773157895205,0.04875344192471065,False,7.126148074677173,9.689068132348822,28.173637,90.0,90.0,109.93907835146827,1828.6617413439155,
2.5719,2dm-4458,mp-754645,mp-754645,top-down,MgCl2O,Cl2 Mg1 O1,ABC2,Cl-Mg-O,3,mp-754645_top-down-relax,14,P2_1/c,Cl|Mg|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.5719,-2.2303,-4.8022,True,False,-61.13877238,-3.82117327375,-49.85830064,-3.11614379,-3.82117327375,-3.11614379,0.0,0.0,0.04416118124999979,0.09097074675000094,False,6.27165553,7.55177357,24.763571,90.0,90.0,90.0,1172.8552825361212,
3.6778,2dm-4459,mp-554137,mp-554137,top-down,MgSiO3,Mg1 O3 Si1,ABC3,Mg-O-Si,3,mp-554137_top-down-relax,14,P2_1/c,Mg|O|Si,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.6778,-0.7887,-4.4665,True,False,-282.71854541,-7.06796363525,-257.58861296,-6.439715324,-7.06796363525,-6.439715324,0.0,0.0,,0.1285298294999997,False,5.26683061,9.09212289,30.852203,90.0,90.0,90.0,1477.4092992194405,
0.0,2dm-4460,mp-765852,mp-765852,top-down,Cr(CoO3)2,Co2 Cr1 O6,AB2C6,Co-Cr-O,3,mp-765852_top-down-relax,12,C2/m,Co|Cr|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-54.83993648,-6.0933262755555555,-46.164936,-5.129437333333333,-6.0933262755555555,-5.129437333333333,2.134091,2.134091,0.021240211111112295,0.18942580083332672,True,2.8466345148121897,7.628241507857195,21.913233,90.0,90.0,100.70910454185203,467.55420981681084,
0.5732999999999999,2dm-4461,mp-632485,mp-632485,top-down,Bi2Te2S,Bi2 S1 Te2,AB2C2,Bi-S-Te,3,mp-632485_top-down-relax,123,P4/mmm,Bi|S|Te,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.5732999999999999,-1.4587,-2.032,False,False,-18.21826509,-3.6436530179999997,-13.5530023,-2.7106004599999998,-3.6436530179999997,-2.7106004599999998,-0.0,-0.0,0.11492820400000037,0.28132509200000033,False,4.26442546,4.26504967,26.487177,90.0,90.0,90.0,481.7484150745649,
0.10299999999999998,2dm-4462,mp-866917,mp-866917,top-down,CaSnS3,Ca1 S3 Sn1,ABC3,Ca-S-Sn,3,mp-866917_top-down-relax,47,Pmmm,Ca|S|Sn,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.10299999999999998,-1.6894,-1.7924,False,False,-22.32118667,-4.464237334,-18.21422763,-3.642845526,-4.464237334,-3.642845526,-0.0,-0.0,0.14496338399999997,0.3058835537500002,False,5.49386409,5.48457083,21.46663125,90.0,90.0,90.0,646.8215146900792,
1.2461000000000002,2dm-4463,mp-715479,mp-715479,top-down,Mo3O8,Mo3 O8,A3B8,Mo-O,2,mp-715479_top-down-relax,8,Cm,Mo|O,8,Cm,m,monoclinic,spglib,C -2y,1.2461000000000002,-4.1593,-5.4054,False,False,-75.65904988,-6.878095443636363,-65.47293855,-5.952085322727272,-6.878095443636363,-5.952085322727272,2.0002167,2.0002167,0.06402511681818268,0.26079997649350695,True,6.17632684,6.231935931992397,22.18446,90.0,90.0,60.29474217924829,741.6772520739657,
0.7152000000000003,2dm-4464,mp-763630,mp-763630,top-down,Co2C2O7,C2 Co2 O7,A2B2C7,C-Co-O,3,mp-763630_top-down-relax,5,C2,C|Co|O,5,C2,2,monoclinic,spglib,C 2y,0.7152000000000003,-4.4867,-5.2019,False,False,-74.77789295,-6.797990268181818,-66.31975709,-6.029068826363636,-6.797990268181818,-6.029068826363636,7.9994104,7.9994104,0.02495612909090994,0.10402986829545835,True,4.8637538452038465,4.86509044647503,24.998151,90.0,90.0,119.90556487870613,512.7592565446824,
0.0,2dm-4465,mp-8742,mp-8742,top-down,DyCoSi2,Co1 Dy1 Si2,ABC2,Co-Dy-Si,3,mp-8742_top-down-relax,129,P4/nmm,Co|Dy|Si,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-47.99421448,-5.99927681,-39.48101077,-4.93512634625,-5.99927681,-4.93512634625,4.2e-06,4.2e-06,,0.4248127343750028,False,3.99180311,3.99120095,26.726826,90.0,90.0,90.0,425.81415354383563,
2.3566,2dm-4466,mp-645272,mp-645272,top-down,TlV3(SeO6)2,O12 Se2 Tl1 V3,AB2C3D12,O-Se-Tl-V,4,mp-645272_top-down-relax,143,P3,O|Se|Tl|V,143,P3,3,trigonal,spglib,P 3,2.3566,-2.5539,-4.9105,False,,,,-99.92310044,-5.551283357777778,,-5.551283357777778,4.77e-05,4.77e-05,0.08282842777777777,,True,7.1431243,7.143124031171486,24.31857493,90.0,90.0,120.00000125735079,1074.5958190345334,
0.0,2dm-4467,mvc-240,mvc-240,top-down,ZnSnO2,O2 Sn1 Zn1,ABC2,O-Sn-Zn,3,mvc-240_top-down-relax,2,P-1,O|Sn|Zn,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-77.82362088,-4.863976305,-55.75132557,-3.484457848125,-4.863976305,-3.484457848125,0.2522933,0.2522933,,0.29392566749999993,False,3.1451971466645587,8.500144747824457,29.094708,90.0,90.0,80.93323019938595,768.1175050145283,
5.6211,2dm-4468,mp-626037,mp-626037,top-down,Si2H2O5,H2 O5 Si2,A2B2C5,H-O-Si,3,mp-626037_top-down-relax,3,P2,H|O|Si,3,P2,2,monoclinic,spglib,P 2y,5.6211,-0.1198,-5.7409,False,False,-123.92905735,-6.884947630555555,-118.24163169,-6.568979538333334,-6.884947630555555,-6.568979538333334,0.0,0.0,0.02776260944444431,0.045849460833333744,False,5.11396515,5.5364326,26.979012,90.0,90.0,90.0,763.8600952032194,
0.0,2dm-4469,mp-542640,mp-542640,top-down,GePt,Ge1 Pt1,AB,Ge-Pt,2,mp-542640_top-down-relax,59,Pmmn,Ge|Pt,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-21.86917645,-5.4672941125,-13.63545537,-3.4088638425,-5.4672941125,-3.4088638425,-1.67e-05,-1.67e-05,,0.29836551012499957,False,3.88119004,2.94188544,20.08589796,90.0,90.0,90.0,229.34111369287513,
2.8000999999999996,2dm-4470,mp-765871,mp-765871,top-down,LiMnPO4,Li1 Mn1 O4 P1,ABCD4,Li-Mn-O-P,4,mp-765871_top-down-relax,51,Pmma,Li|Mn|O|P,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.8000999999999996,-2.1029,-4.903,True,,-96.37148209,-6.883677292142857,-84.83691649,-6.059779749285714,-6.883677292142857,-6.059779749285714,10.0206343,10.0206343,0.3338652771428574,0.29855305857143666,True,5.94109798,8.47895545,22.504064,90.0,90.0,90.0,1133.6265858472746,
0.10199999999999987,2dm-4471,mp-762270,mp-762270,top-down,Li2Cu2F5,Cu2 F5 Li2,A2B2C5,Cu-F-Li,3,mp-762270_top-down-relax,11,P2_1/m,Cu|F|Li,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.10199999999999987,-3.3556,-3.4576,False,False,-78.92348581,-4.384638100555556,-54.93609079,-3.052005043888889,-4.384638100555556,-3.052005043888889,2.0015029,2.0015029,,0.0607077436111112,False,2.91888147,7.70492958,27.667236,90.0,90.0,90.0,622.2299451237382,
0.6708999999999996,2dm-4472,mp-561779,mp-561779,top-down,Cr3O8,Cr3 O8,A3B8,Cr-O,2,mp-561779_top-down-relax,164,P-3m1,Cr|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6708999999999996,-5.657,-6.3279,False,False,-74.2275203,-6.74795639090909,-62.9939917,-5.7267265181818185,-6.74795639090909,-5.7267265181818185,1.9998787,1.9998787,0.05893318818181825,0.1229359338636371,True,5.607027383207093,5.659266892134368,22.252842322834255,90.0096769771646,90.00385738073214,119.66298645117598,613.5837083603413,
2.7595,2dm-4473,mp-771591,mp-771591,top-down,Mn(IO3)2,I2 Mn1 O6,AB2C6,I-Mn-O,3,mp-771591_top-down-relax,4,P2_1,I|Mn|O,4,P2_1,2,monoclinic,spglib,P 2yb,2.7595,-0.2925,-3.052,False,,-91.70996969,-5.094998316111111,-78.21116771,-4.345064872777778,-5.094998316111111,-4.345064872777778,10.0174647,10.0174647,0.11463484888888864,0.07682891916666623,True,5.46198475,5.77230213,27.260365,90.0,90.0,90.0,859.4709541904609,
4.4857000000000005,2dm-4474,mp-973981,mp-973981,top-down,LuBrO,Br1 Lu1 O1,ABC,Br-Lu-O,3,mp-973981_top-down-relax,129,P4/nmm,Br|Lu|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,4.4857000000000005,0.049,-4.4367,True,False,-39.90166255,-6.650277091666666,-35.25675871,-5.876126451666667,-6.650277091666666,-5.876126451666667,0.0,0.0,0.046977249999999415,0,False,3.73860178,3.73860178,25.518737,90.0,90.0,90.0,356.679043103628,
2.3944,2dm-4475,mp-772282,mp-772282,top-down,Sb4I2O5,I2 O5 Sb4,A2B4C5,I-O-Sb,3,mp-772282_top-down-relax,14,P2_1/c,I|O|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.3944,-1.1296,-3.524,False,False,-112.22519474,-5.101145215454546,-101.18121644,-4.599146201818182,-5.101145215454546,-4.599146201818182,0.0,0.0,0.11844296181818148,0.02640834295454564,False,5.18910376,13.44502484,27.051808,90.0,90.0,90.0,1887.3405029851792,
0.9755000000000003,2dm-4476,mp-997033,mp-997033,top-down,AuBrO2,Au1 Br1 O2,ABC2,Au-Br-O,3,mp-997033_top-down-relax,17,P222_1,Au|Br|O,17,P222_1,222,orthorhombic,spglib,P 2c 2,0.9755000000000003,-3.7404,-4.7159,False,False,-29.49554917,-3.68694364625,-22.67070657,-2.83383832125,-3.68694364625,-2.83383832125,-0.0,-0.0,0.06493454875000015,0,False,3.86323975,7.50041503,23.034943,90.0,90.0,90.0,667.4582390896533,
0.0,2dm-4477,mp-574250,mp-574250,top-down,InSiTe3,In1 Si1 Te3,ABC3,In-Si-Te,3,mp-574250_top-down-relax,143,P3,In|Si|Te,143,P3,3,trigonal,spglib,P 3,0.0,,,False,True,-16.85474467,-3.370948934,-12.57409155,-2.51481831,-3.370948934,-2.51481831,0.9778411,0.9778411,0.19414837600000023,0.35540078799999986,False,7.37242511,7.372425431880402,21.01384365,90.0,90.0,119.99999854693617,989.1380143790019,
1.2541,2dm-4478,mp-700,mp-700,top-down,GeSe,Ge1 Se1,AB,Ge-Se,2,mp-700_top-down-relax,31,Pmn2_1,Ge|Se,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.2541,-1.5557,-2.8098,False,False,-16.99552474,-4.248881185,-11.63189478,-2.907973695,-4.248881185,-2.907973695,-0.0,-0.0,0.1306200637499999,0.01788248499999945,False,3.91877142,4.45319417,22.785332,90.0,90.0,90.0,397.62796893522807,
0.2258,2dm-4479,mp-560610,mp-560610,top-down,Sr2Co(ClO)2,Cl2 Co1 O2 Sr2,AB2C2D2,Cl-Co-O-Sr,4,mp-560610_top-down-relax,123,P4/mmm,Cl|Co|O|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.2258,-0.7663,-0.9921,False,False,-37.05745269,-5.293921812857143,-31.42881042,-4.48983006,-5.293921812857143,-4.48983006,3.0011154,3.0011154,,0.023835948095238813,True,4.03615395,4.03421091,25.439181,90.0,90.0,90.0,414.21845833176354,
0.0,2dm-4480,mp-673663,mp-673663,top-down,CuGe2P3,Cu1 Ge2 P3,AB2C3,Cu-Ge-P,3,mp-673663_top-down-relax,6,Pm,Cu|Ge|P,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-58.54079593,-4.878399660833334,-42.2966569,-3.5247214083333334,-4.878399660833334,-3.5247214083333334,-4.6e-06,-4.6e-06,0.016525762500000152,0.12031513819444495,False,3.76427826,6.65331348,27.099302,90.0,90.0,90.0,678.6999397951982,
0.0,2dm-4481,mvc-1626,mvc-1626,top-down,W3Se2ClO8,Cl1 O8 Se2 W3,AB2C3D8,Cl-O-Se-W,4,mvc-1626_top-down-relax,6,Pm,Cl|O|Se|W,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-168.51933473,-6.018547668928571,-147.28488304,-5.260174394285714,-6.018547668928571,-5.260174394285714,14.002038,14.002038,0.03844808035714209,0.6306046048697906,True,5.713854940293257,11.578646264802614,26.666021,90.0,90.0,90.00106974911971,1764.1894208765545,
2.3558,2dm-4482,mp-691133,mp-691133,top-down,CrHO2,Cr1 H1 O2,ABC2,Cr-H-O,3,mp-691133_top-down-relax,14,P2_1/c,Cr|H|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.3558,-0.7862,-3.142,False,False,-107.40588173,-6.712867608125,-94.18030464,-5.88626904,-6.712867608125,-5.88626904,11.9982566,11.9982566,,0.14092258937500013,True,5.30712292,6.08832589,24.177874,90.0,90.0,90.0,781.2232276675276,
1.9624000000000001,2dm-4483,mp-677291,mp-677291,top-down,Ca2Bi10O17,Bi10 Ca2 O17,A2B10C17,Bi-Ca-O,3,mp-677291_top-down-relax,1,P1,Bi|Ca|O,1,P1,1,triclinic,spglib,P 1,1.9624000000000001,0.7102,-1.2522,False,False,-167.75886648,-5.784788499310345,-138.97287921,-4.79216824862069,-5.784788499310345,-4.79216824862069,-0.0,-0.0,0.06213044793103428,0.07349773370689583,False,7.761646677955652,7.794138367758171,27.269086,90.0,90.0,63.254009724736875,1473.1572197564767,
3.6137,2dm-4484,mp-626726,mp-626726,top-down,BaH4O3,Ba1 H4 O3,AB3C4,Ba-H-O,3,mp-626726_top-down-relax,11,P2_1/m,Ba|H|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.6137,-1.0962,-4.7099,False,False,-83.51287758,-5.21955484875,-78.44682013,-4.902926258125,-5.21955484875,-4.902926258125,0.0,0.0,,0.08991569249999998,False,4.22438904,6.39667749,28.297708,90.0,90.0,90.0,764.6622016087186,
1.1641,2dm-4485,mp-561134,mp-561134,top-down,Sn2SbS2I3,I3 S2 Sb1 Sn2,AB2C2D3,I-S-Sb-Sn,4,mp-561134_top-down-relax,59,Pmmn,I|S|Sb|Sn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.1641,-1.278,-2.4421,True,False,-54.9752801,-3.43595500625,-43.03495563,-2.689684726875,-3.43595500625,-2.689684726875,0.0,0.0,0.1075310087500001,0.10535068166666628,False,4.22785349,16.27127565,25.285146,90.0,90.0,90.0,1739.4301646251936,
4.0441,2dm-4486,mp-754815,mp-754815,top-down,YBr3,Br3 Y1,AB3,Br-Y,2,mp-754815_top-down-relax,162,P-31m,Br|Y,162,P-31m,-3m,trigonal,spglib,-P 3 2,4.0441,-1.7574,-5.8015,False,False,-38.0329763,-4.7541220375,-32.86046221,-4.10755777625,-4.7541220375,-4.10755777625,-0.0,-0.0,0.0773739112499996,0,False,7.10990339900357,7.109903242746238,23.281872,90.0,90.0,119.77580419176056,1021.5335335244038,
0.0030999999999998806,2dm-4487,mp-570997,mp-570997,top-down,RuCl3,Cl3 Ru1,AB3,Cl-Ru,2,mp-570997_top-down-relax,162,P-31m,Cl|Ru,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0030999999999998806,-3.7012,-3.7043,True,False,-33.65669175,-4.20708646875,-27.36529051,-3.42066131375,-4.20708646875,-3.42066131375,2.0004602,2.0004602,0.07483977666666641,0.0332511525000001,False,5.93330986,5.933461980363699,22.681607,90.0,90.0,119.99915191508087,691.5337135481872,
0.0,2dm-4488,mp-684706,mp-684706,top-down,LaO3,La1 O3,AB3,La-O,2,mp-684706_top-down-relax,65,Cmmm,La|O,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,0.0,,,False,True,-53.63422344,-6.70427793,-48.3051269,-6.0381408625,-6.70427793,-6.0381408625,0.0016973,0.0016973,0.4454280050000001,0.13622325703124982,False,4.628283091212475,7.552097246410342,22.34445,90.0,90.0,73.35776511530086,748.2958065596594,
0.0,2dm-4489,mp-977343,mp-977343,top-down,H3Pt,H3 Pt1,AB3,H-Pt,2,mp-977343_top-down-relax,191,P6/mmm,H|Pt,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-14.10653243,-3.5266331075,-12.42258274,-3.105645685,-3.5266331075,-3.105645685,1.4e-06,1.4e-06,0.12442239250000009,0.4173766135350001,False,3.56852684,3.568526790180497,20.0,90.0,90.0,120.00000046181968,220.5659934762221,
0.6638999999999999,2dm-4490,mp-763569,mp-763569,top-down,Li2V3(CO3)6,C6 Li2 O18 V3,A2B3C6D18,C-Li-O-V,4,mp-763569_top-down-relax,2,P-1,C|Li|O|V,2,P-1,-1,triclinic,spglib,-P 1,0.6638999999999999,-3.6167,-4.2806,False,False,-216.65077686,-7.470716443448276,-198.74925507,-6.85342258862069,-7.470716443448276,-6.85342258862069,5.007084,5.007084,,0.07181827120689555,True,4.814681302133778,12.594303775726276,24.523845,90.0,90.0,79.0247865086792,1459.8671166215195,
2.1264999999999996,2dm-4491,mp-997569,mp-997569,top-down,AlP,Al1 P1,AB,Al-P,2,mp-997569_top-down-relax,127,P4/mbm,Al|P,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,2.1264999999999996,-1.8954,-4.0219,False,False,-36.16943607,-4.52117950875,-34.02744476,-4.253430595,-4.52117950875,-4.253430595,0.0,0.0,0.0004925350000002382,0.6680308762499996,False,7.7611425,7.7611425,20.0,90.0,90.0,90.0,1204.706658106125,
0.6539999999999999,2dm-4492,mvc-9397,mvc-9397,top-down,BiO2,Bi1 O2,AB2,Bi-O,2,mvc-9397_top-down-relax,11,P2_1/m,Bi|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.6539999999999999,-4.0103,-4.6643,False,False,-65.08285141,-5.423570950833334,-53.34251188,-4.445209323333334,-5.423570950833334,-4.445209323333334,-0.0,-0.0,0.0375497320833329,0.17157181416666667,False,6.190065252944651,6.981926741042738,22.301034,90.0,90.0,90.0026951743837,963.8190681864169,
1.7766,2dm-4493,mp-675266,mp-675266,top-down,Ca3(HO3)2,Ca3 H2 O6,A2B3C6,Ca-H-O,3,mp-675266_top-down-relax,12,C2/m,Ca|H|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.7766,-0.0504,-1.827,False,False,-60.33727192,-5.485206538181818,-53.32396976,-4.847633614545455,-5.485206538181818,-4.847633614545455,-0.0,-0.0,0.11555487727272684,0.18329909068181838,False,4.38729447,5.286919910936473,26.3473,90.0,90.0,114.51425991049749,556.044137745315,
0.0,2dm-4494,mp-705439,mp-705439,top-down,CuO2,Cu1 O2,AB2,Cu-O,2,mp-705439_top-down-relax,47,Pmmm,Cu|O,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-11.76206362,-3.9206878733333332,-6.86871823,-2.2895727433333333,-3.9206878733333332,-2.2895727433333333,1.0011065,1.0011065,0.4422691166666666,0.9703343664583342,False,2.40322443,6.53937486,20.000226,90.0,90.0,90.0,314.3152601319016,
1.6460999999999997,2dm-4495,mp-690526,mp-690526,top-down,VCl2O,Cl2 O1 V1,ABC2,Cl-O-V,3,mp-690526_top-down-relax,51,Pmma,Cl|O|V,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,1.6460999999999997,-4.0445,-5.6906,False,False,-43.12932515,-5.39116564375,-36.3169366,-4.539617075,-5.39116564375,-4.539617075,2.0018513,2.0018513,0.060476291250000536,0.08530368468750016,True,3.7012192406854107,6.940944000629894,23.301649,90.0,90.0,89.9996692441396,598.6183254956942,
0.0,2dm-4496,mvc-3144,mvc-3144,top-down,Ba2Tl2W3O10,Ba2 O10 Tl2 W3,A2B2C3D10,Ba-O-Tl-W,4,mvc-3144_top-down-relax,3,P2,Ba|O|Tl|W,3,P2,2,monoclinic,spglib,P 2y,0.0,,,False,True,-108.98426574,-6.410839161176471,-93.37876181,-5.492868341764706,-6.410839161176471,-5.492868341764706,1.3055608,1.3055608,-0.017872951764705824,0.39032007676470926,True,3.857169641647705,3.8834171223015317,36.814092,90.0,90.0,90.00944763864322,551.438226135894,
1.2738999999999998,2dm-4497,mp-777915,mp-777915,top-down,Na2FeO2,Fe1 Na2 O2,AB2C2,Fe-Na-O,3,mp-777915_top-down-relax,13,P2/c,Fe|Na|O,13,P2/c,2/m,monoclinic,spglib,-P 2yc,1.2738999999999998,-0.6543,-1.9282,True,False,-98.57612539,-4.9288062695,-69.34527025,-3.4672635124999998,-4.9288062695,-3.4672635124999998,15.9999143,15.9999143,,0.09503581516666859,True,5.910116,6.88861636,25.163948,90.0,90.0,90.0,1024.4877806961163,
2.7866999999999997,2dm-4498,mp-998512,mp-998512,top-down,InPbCl3,Cl3 In1 Pb1,ABC3,Cl-In-Pb,3,mp-998512_top-down-relax,51,Pmma,Cl|In|Pb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.7866999999999997,-1.6761,-4.4628,True,,-33.74660855,-3.3746608549999997,-23.01836658,-2.301836658,-3.3746608549999997,-2.301836658,0.0,0.0,0.13908691299999987,0.043622192062500176,False,4.18609335,11.31384136,26.914179,90.0,90.0,90.0,1274.6769432809897,
2.7944999999999998,2dm-4499,mp-566299,mp-566299,top-down,RbCrClO3,Cl1 Cr1 O3 Rb1,ABCD3,Cl-Cr-O-Rb,4,mp-566299_top-down-relax,14,P2_1/c,Cl|Cr|O|Rb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.7944999999999998,-2.7533,-5.5478,False,False,-133.55459576,-5.564774823333334,-111.96989609,-4.665412337083334,-5.564774823333334,-4.665412337083334,9e-07,9e-07,0.05461038541666685,0.09162893062499666,True,7.49088679,8.00870333,27.37993,90.0,90.0,90.0,1642.5847001845996,
0.1591999999999998,2dm-4500,mp-542495,mp-542495,top-down,TaSe2,Se2 Ta1,AB2,Se-Ta,2,mp-542495_top-down-relax,147,P-3,Se|Ta,147,P-3,-3,trigonal,spglib,-P 3,0.1591999999999998,-2.4719,-2.6311,False,False,-276.40080151,-7.087200038717949,-247.03100631,-6.3341283669230775,-7.087200038717949,-6.3341283669230775,0.9991606,0.9991606,0.09216311358974316,0.007037854615384198,False,12.648642066050135,12.649303157412652,23.61286,90.0,90.0,59.99868443478397,3271.7790761478327,
2.2502,2dm-4501,mp-760599,mp-760599,top-down,TiSn(PO4)2,O8 P2 Sn1 Ti1,ABC2D8,O-P-Sn-Ti,4,mp-760599_top-down-relax,11,P2_1/m,O|P|Sn|Ti,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.2502,-2.5936,-4.8438,False,False,-177.98602465,-7.416084360416666,-161.59774204,-6.733239251666667,-7.416084360416666,-6.733239251666667,-0.0,-0.0,0.05024265291666552,0.0845235170138876,False,4.95756246,6.18450491,31.018786,90.0,90.0,90.0,951.0381307038402,
2.7862,2dm-4502,mvc-13531,mvc-13531,top-down,MoF4,F4 Mo1,AB4,F-Mo,2,mvc-13531_top-down-relax,7,Pc,F|Mo,7,Pc,m,monoclinic,spglib,P -2yc,2.7862,-3.8551,-6.6413,False,False,-53.23266505,-5.323266505,-42.21442373,-4.221442373,-5.323266505,-4.221442373,4.0049906,4.0049906,0.044543485999999355,0.052490178999999415,True,5.028506341652871,5.3044864944432275,22.733903,90.0,90.0,90.01592516664842,606.3960113953821,
1.1357000000000002,2dm-4503,mp-31406,mp-31406,top-down,Bi2TeSe2,Bi2 Se2 Te1,AB2C2,Bi-Se-Te,3,mp-31406_top-down-relax,164,P-3m1,Bi|Se|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.1357000000000002,-1.1882,-2.3239,False,False,-19.42997764,-3.885995528,-14.9341582,-2.98683164,-3.885995528,-2.98683164,-0.0,-0.0,0.06904018799999978,0.039182571,False,4.2571511,4.2571511268260425,27.47599937,90.0,90.0,60.0000079788407,431.24323673518654,
0.0,2dm-4504,mp-989586,mp-989586,top-down,SrTcN3,N3 Sr1 Tc1,ABC3,N-Sr-Tc,3,mp-989586_top-down-relax,17,P222_1,N|Sr|Tc,17,P222_1,222,orthorhombic,spglib,P 2c 2,0.0,,,False,True,-72.00104904,-7.200104904,-63.86456049,-6.386456049,-7.200104904,-6.386456049,-4.2e-06,-4.2e-06,,0.5663703275000023,False,4.13618972,5.67085666,29.3739,90.0,90.0,90.0,688.9865324197148,
0.0,2dm-4505,mp-625855,mp-625855,top-down,V3(HO2)4,H4 O8 V3,A3B4C8,H-O-V,3,mp-625855_top-down-relax,12,C2/m,H|O|V,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-95.50926357,-6.367284238,-84.32169539,-5.6214463593333335,-6.367284238,-5.6214463593333335,3.0002711,3.0002711,0.07326143266666651,0.2821954863333307,True,3.74430971,9.059501579949421,25.718202868907394,93.7964046477449,89.9999997356844,101.92616611944649,851.6143127524485,
0.0,2dm-4506,mp-760377,mp-760377,top-down,Li2Nb(PO4)2,Li2 Nb1 O8 P2,AB2C2D8,Li-Nb-O-P,4,mp-760377_top-down-relax,147,P-3,Li|Nb|O|P,147,P-3,-3,trigonal,spglib,-P 3,0.0,,,False,True,-90.76966805,-6.982282157692309,-83.48545374,-6.42195798,-6.982282157692309,-6.42195798,0.421562,0.421562,0.29959362230769226,0.34910819111538416,False,5.025819261336505,5.029669894800758,30.29715,90.0,90.0,60.06449749473318,663.6829297426416,
1.1237,2dm-4507,mp-755240,mp-755240,top-down,AsAuO3,As1 Au1 O3,ABC3,As-Au-O,3,mp-755240_top-down-relax,13,P2/c,As|Au|O,13,P2/c,2/m,monoclinic,spglib,-P 2yc,1.1237,-3.5428,-4.6665,True,False,-104.20312499,-5.210156249500001,-88.41199671,-4.4205998355,-5.210156249500001,-4.4205998355,-0.0,-0.0,0.08380198049999965,0.12305084466666383,False,4.770487382079495,11.994717406704321,24.909374,90.0,90.0,90.1482528776234,1425.3257511522922,
1.3272999999999997,2dm-4508,mp-31220,mp-31220,top-down,AlSiTe3,Al1 Si1 Te3,ABC3,Al-Si-Te,3,mp-31220_top-down-relax,162,P-31m,Al|Si|Te,162,P-31m,-3m,trigonal,spglib,-P 3 2,1.3272999999999997,-0.9527,-2.28,False,False,-39.84158041,-3.9841580409999997,-35.74330264,-3.5743302640000003,-3.9841580409999997,-3.5743302640000003,-0.0,-0.0,0.08098991199999972,0,False,6.91984822,6.919847962333498,23.64095799,90.0,90.0,119.99999645133909,980.3673514564487,
0.0,2dm-4509,mp-761530,mp-761530,top-down,Fe(CoO3)2,Co2 Fe1 O6,AB2C6,Co-Fe-O,3,mp-761530_top-down-relax,12,C2/m,Co|Fe|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-52.15414993,-5.794905547777778,-42.2267243,-4.691858255555555,-5.794905547777778,-4.691858255555555,5.9891688,5.9891688,0.06187510111111205,0.10956516576388786,True,2.84770173,7.637288992535655,21.917521,90.0,90.0,100.74474947169156,468.3206865449775,
0.0,2dm-4510,mvc-11234,mvc-11234,top-down,FeS2,Fe1 S2,AB2,Fe-S,2,mvc-11234_top-down-relax,164,P-3m1,Fe|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-17.61461099,-5.871536996666666,-14.69962491,-4.89987497,-5.871536996666666,-4.89987497,1.8484434,1.8484434,0.058567436666667305,0.2064241349999998,False,3.19866887,3.19866964602278,22.70130772,90.0,90.0,59.9999977871083,201.15006187413604,
0.0,2dm-4511,mp-29652,mp-29652,top-down,TaSe3,Se3 Ta1,AB3,Se-Ta,2,mp-29652_top-down-relax,11,P2_1/m,Se|Ta,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-99.77817757,-6.236136098125,-90.09615617,-5.631009760625,-6.236136098125,-5.631009760625,-6e-07,-6e-07,0.06543636312500034,0,False,3.51825619,12.309011583270445,27.060311425900416,89.93542985612895,90.0,90.0,1171.8800351742861,
0.26639999999999997,2dm-4512,mp-3534,mp-3534,top-down,Ge2Sb2Te5,Ge2 Sb2 Te5,A2B2C5,Ge-Sb-Te,3,mp-3534_top-down-relax,164,P-3m1,Ge|Sb|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.26639999999999997,0.5656,0.2992,False,False,-33.98442922,-3.7760476911111116,-26.32815298,-2.925350331111111,-3.7760476911111116,-2.925350331111111,0.0,0.0,,0.5906780488888881,False,4.24771935,4.2477184830781685,35.25309547,90.0,90.0,119.99999904151063,550.8577122050518,
7.188,2dm-4513,mp-684652,mp-684652,top-down,BeF2,Be1 F2,AB2,Be-F,2,mp-684652_top-down-relax,5,C2,Be|F,5,C2,2,monoclinic,spglib,C 2y,7.188,-0.9202,-8.1082,False,False,-49.87346741,-5.54149637888889,-43.02351349,-4.780390387777778,-5.54149637888889,-4.780390387777778,0.0,0.0,0.2599893588888893,0.223330983055555,False,4.52912522,4.846517159808753,22.65503755081358,90.62794005484481,90.00000005058105,117.85629663545454,439.63052865270134,
3.9486,2dm-4514,mp-560633,mp-560633,top-down,Al2SnCl6O,Al2 Cl6 O1 Sn1,ABC2D6,Al-Cl-O-Sn,4,mp-560633_top-down-relax,2,P-1,Al|Cl|O|Sn,2,P-1,-1,triclinic,spglib,-P 1,3.9486,-1.6173,-5.5659,False,False,-87.7129809,-4.385649045,-76.78943504,-3.839471752,-4.385649045,-3.839471752,-0.0,-0.0,,0,False,9.44610974340785,8.969421190577497,25.623654,90.0,90.0,98.23683965654948,2148.597944803221,
0.9183000000000003,2dm-4515,mp-849683,mp-849683,top-down,FeTe(PO4)2,Fe1 O8 P2 Te1,ABC2D8,Fe-O-P-Te,4,mp-849683_top-down-relax,6,Pm,Fe|O|P|Te,6,Pm,m,monoclinic,spglib,P -2y,0.9183000000000003,-4.2425,-5.1608,True,False,-78.92824065,-6.5773533875000005,-70.3807751,-5.865064591666666,-6.5773533875000005,-5.865064591666666,4.0000689,4.0000689,,0.17372261514880627,True,4.883035911543491,9.859802505433736,22.443118,90.0,90.0,101.18381479276617,1060.0216969783442,
0.0,2dm-4516,mp-863847,mp-863847,top-down,FeO3,Fe1 O3,AB3,Fe-O,2,mp-863847_top-down-relax,12,C2/m,Fe|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-45.18649822,-5.6483122775,-36.13896318,-4.5173703975,-5.6483122775,-4.5173703975,7.7638539,7.7638539,0.03526253000000068,0.13717708390625027,True,2.82277922,7.763683594999964,23.065356,90.0,90.0,79.52574184946168,497.0580847710226,
1.5945,2dm-4517,mp-8976,mp-8976,top-down,Cu2WS4,Cu2 S4 W1,AB2C4,Cu-S-W,3,mp-8976_top-down-relax,111,P-42m,Cu|S|W,111,P-42m,-42m,tetragonal,spglib,P -4 2,1.5945,-2.2069,-3.8014,False,False,-40.87849306,-5.839784722857142,-31.75016914,-4.535738448571428,-5.839784722857142,-4.535738448571428,0.0,0.0,0.07478520285714296,0.00687360595238129,False,5.44312629,5.44312629,22.60918716,90.0,90.0,90.0,669.8564918012473,
0.0,2dm-4518,mvc-8223,mvc-8223,top-down,CaSb2O5,Ca1 O5 Sb2,AB2C5,Ca-O-Sb,3,mvc-8223_top-down-relax,38,Amm2,Ca|O|Sb,38,Amm2,mm2,orthorhombic,spglib,A 2 -2,0.0,,,False,True,-47.30471164,-5.913088955,-41.92549254,-5.2406865675,-5.913088955,-5.2406865675,1.1e-06,1.1e-06,0.09579871750000013,0.36249001265625136,False,3.91642412,5.959260228629428,23.87996629,90.0,90.0,109.18380950907076,526.3851214123868,
0.44789999999999974,2dm-4519,mp-567624,mp-567624,top-down,CrBr2,Br2 Cr1,AB2,Br-Cr,2,mp-567624_top-down-relax,12,C2/m,Br|Cr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.44789999999999974,-2.5232,-2.9711,False,False,-14.82961651,-4.943205503333333,-11.70851829,-3.90283943,-4.943205503333333,-3.90283943,4.0013332,4.0013332,0.0741022466666661,0.07394974370370377,False,3.6413487,4.0200793305512,23.014007,90.0,90.0,63.07042261117209,300.35964781961985,
2.5986,2dm-4520,mp-779704,mp-779704,top-down,Si(HgO2)2,Hg2 O4 Si1,AB2C4,Hg-O-Si,3,mp-779704_top-down-relax,21,C222,Hg|O|Si,21,C222,222,orthorhombic,spglib,C 2 2,2.5986,-3.0582,-5.6568,False,False,-34.41559922,-4.916514174285714,-27.99858468,-3.9997978114285715,-4.916514174285714,-3.9997978114285715,0.0,0.0,0.2834101785714287,0.1415479407142861,False,6.379018847252117,6.379019208672534,22.25881688,90.0,90.0,118.27602671035997,797.6747704163655,
0.06820000000000004,2dm-4521,mp-669361,mp-669361,top-down,Cu2BiAsO6,As1 Bi1 Cu2 O6,ABC2D6,As-Bi-Cu-O,4,mp-669361_top-down-relax,31,Pmn2_1,As|Bi|Cu|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.06820000000000004,-2.0642,-2.1324,False,False,-109.57410126,-5.4787050630000005,-85.2735797,-4.263678985,-5.4787050630000005,-4.263678985,-0.0014337,-0.0014337,,0.1861014307499973,False,5.35847286,7.57264546,27.677853,90.0,90.0,90.0,1123.1068034972998,
3.1308,2dm-4522,mp-29690,mp-29690,top-down,Tl2Te2O5,O5 Te2 Tl2,A2B2C5,O-Te-Tl,3,mp-29690_top-down-relax,14,P2_1/c,O|Te|Tl,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.1308,0.1628,-2.968,True,False,-178.16038182,-4.948899495,-147.94235602,-4.109509889444444,-4.948899495,-4.109509889444444,-0.0,-0.0,0.06203619277777772,0,False,8.50607094,12.04702953,26.504549,90.0,90.0,90.0,2715.997675825649,
0.7999,2dm-4523,mp-568050,mp-568050,top-down,Ca3SiBr2,Br2 Ca3 Si1,AB2C3,Br-Ca-Si,3,mp-568050_top-down-relax,47,Pmmm,Br|Ca|Si,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.7999,-0.2081,-1.008,False,False,-21.53721921,-3.589536535,-16.02901184,-2.671501973333333,-3.589536535,-2.671501973333333,0.0,0.0,0.1792893533333335,0.1156840662499996,False,4.51299346,5.84459254,24.856391,90.0,90.0,90.0,655.6272794493607,
2.2299000000000007,2dm-4524,mp-555173,mp-555173,top-down,UCO5,C1 O5 U1,ABC5,C-O-U,3,mp-555173_top-down-relax,25,Pmm2,C|O|U,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,2.2299000000000007,-4.5211,-6.751,False,False,-61.43466302,-8.776380431428572,-56.6294876,-8.089926799999999,-8.776380431428572,-8.089926799999999,-0.0,-0.0,0.07560711714285873,0.017376170357140452,False,4.33457133,4.88321065,23.58608539,90.0,90.0,90.0,499.2378218811926,
3.2029,2dm-4525,mp-510456,mp-510456,top-down,Zr(MoO4)2,Mo2 O8 Zr1,AB2C8,Mo-O-Zr,3,mp-510456_top-down-relax,164,P-3m1,Mo|O|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.2029,-3.5982,-6.8011,False,False,-84.81717631,-7.710652391818181,-74.58082476,-6.780074978181818,-7.710652391818181,-6.780074978181818,-0.0,-0.0,0.08152182909090921,0.020465320000004894,True,5.97342164,5.9734210541937145,27.076536,90.0,90.0,119.99999770626958,836.7005292964373,
0.09160000000000057,2dm-4526,mvc-13534,mvc-13534,top-down,MoO3,Mo1 O3,AB3,Mo-O,2,mvc-13534_top-down-relax,157,P31m,Mo|O,157,P31m,3m,trigonal,spglib,P 3 -2,0.09160000000000057,-6.2501,-6.3417,False,False,-72.79328701,-6.066107250833333,-62.08347263,-5.173622719166667,-6.066107250833333,-5.173622719166667,0.0017248,0.0017248,0.6704669841666675,0.9651209307291646,True,6.09982558,6.09982617560117,23.483765,90.0,90.0,120.00000219307982,756.7165352950341,
0.0,2dm-4527,mp-3849,mp-3849,top-down,TlFeS2,Fe1 S2 Tl1,ABC2,Fe-S-Tl,3,mp-3849_top-down-relax,12,C2/m,Fe|S|Tl,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-40.91862056,-5.11482757,-30.93559782,-3.8669497275,-5.11482757,-3.8669497275,-0.0056765,-0.0056765,0.1128390924999998,0.10298964625000018,False,5.08243996,6.074390918748784,24.34491,90.0,90.0,114.73044467359249,682.6621018520226,
0.0,2dm-4528,mp-866385,mp-866385,top-down,TlW2(Cl3O)2,Cl6 O2 Tl1 W2,AB2C2D6,Cl-O-Tl-W,4,mp-866385_top-down-relax,10,P2/m,Cl|O|Tl|W,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-51.7219828,-4.7019984363636365,-43.04173831,-3.9128853009090907,-4.7019984363636365,-3.9128853009090907,2.9951433,2.9951433,0.08755967636363682,0.06144644499999696,True,3.86467431,11.107244605242066,23.468561504794305,90.36895395384771,90.0,90.0,1007.3878356687064,
0.8073999999999999,2dm-4529,mvc-10513,mvc-10513,top-down,CaCr4O9,Ca1 Cr4 O9,AB4C9,Ca-Cr-O,3,mvc-10513_top-down-relax,85,P4/n,Ca|Cr|O,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,0.8073999999999999,-2.8376,-3.645,False,False,-197.25960968,-7.04498606,-165.94061078,-5.926450385,-7.04498606,-5.926450385,15.9994755,15.9994755,0.1681340096428574,0.32914976678570973,True,8.460692380819241,8.460749550218816,26.56415,90.0,90.0,89.99961473833253,1901.5627809514942,
0.6408999999999999,2dm-4530,mp-545506,mp-545506,top-down,GdZnPO,Gd1 O1 P1 Zn1,ABCD,Gd-O-P-Zn,4,mp-545506_top-down-relax,164,P-3m1,Gd|O|P|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6408999999999999,-0.5515,-1.1924,True,False,-65.55543485,-8.19442935625,-53.6963736,-6.7120467,-8.19442935625,-6.7120467,14.0042772,14.0042772,0.12460793375000012,0.027514707083332368,False,3.92561257,3.925612921673636,28.402182,90.0,90.0,60.00000304769412,379.0506635131753,
1.7292,2dm-4531,mp-9518,mp-9518,top-down,NdZnPO,Nd1 O1 P1 Zn1,ABCD,Nd-O-P-Zn,4,mp-9518_top-down-relax,164,P-3m1,Nd|O|P|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.7292,0.4055,-1.3237,False,False,-46.65426053,-5.83178256625,-38.38840708,-4.798550885,-5.83178256625,-4.798550885,0.0,0.0,,0.0046950752083319,False,3.98845764,3.988458099441216,28.568206,90.0,90.0,59.99999551667824,393.57146082337147,
0.0,2dm-4532,mp-557739,mp-557739,top-down,CoBiO3,Bi1 Co1 O3,ABC3,Bi-Co-O,3,mp-557739_top-down-relax,99,P4mm,Bi|Co|O,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-27.05109716,-5.410219432,-21.55411099,-4.310822198,-5.410219432,-4.310822198,3.9557193,3.9557193,0.5524462259999998,0.4738490087499896,True,3.89107622,3.89107622,23.36030627,90.0,90.0,90.0,353.6861132135019,
2.4364999999999997,2dm-4533,mp-560750,mp-560750,top-down,CoTeMoO6,Co1 Mo1 O6 Te1,ABCD6,Co-Mo-O-Te,4,mp-560750_top-down-relax,18,P2_12_12,Co|Mo|O|Te,18,P2_12_12,222,orthorhombic,spglib,P 2 2ab,2.4364999999999997,-1.3917,-3.8282,False,False,-113.25071093,-6.2917061627777775,-98.65409892,-5.4807832733333335,-6.2917061627777775,-5.4807832733333335,6.0082268,6.0082268,0.04921063277777815,0.01589119125000682,True,5.073916566507285,5.313644956152621,27.48936815343912,90.00003680725348,89.99818867201768,89.9944858521627,741.1406082938669,
0.0,2dm-4534,mvc-3224,mvc-3224,top-down,Sr3Fe2S2O5,Fe2 O5 S2 Sr3,A2B2C3D5,Fe-O-S-Sr,4,mvc-3224_top-down-relax,123,P4/mmm,Fe|O|S|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-70.66578502,-5.888815418333333,-59.51692496,-4.959743746666667,-5.888815418333333,-4.959743746666667,8.007757,8.007757,-0.27606087250000044,0.24141546942708203,True,4.0021425,4.0021425,28.896185,90.0,90.0,90.0,462.83437325323854,
0.2541,2dm-4535,mp-765547,mp-765547,top-down,Li3V(OF)2,F2 Li3 O2 V1,AB2C2D3,F-Li-O-V,4,mp-765547_top-down-relax,13,P2/c,F|Li|O|V,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.2541,-1.2621,-1.5162,True,False,-91.1707029,-5.69816893125,-78.19712893,-4.887320558125,-5.69816893125,-4.887320558125,3.999226,3.999226,,0.19122027500000005,True,5.046720301625455,5.045481762547775,23.42640426,90.0,90.0,104.83042078199841,576.6385452524178,
1.1627999999999998,2dm-4536,mp-560845,mp-560845,top-down,Cu2As4S3Cl2,As4 Cl2 Cu2 S3,A2B2C3D4,As-Cl-Cu-S,4,mp-560845_top-down-relax,6,Pm,As|Cl|Cu|S,6,Pm,m,monoclinic,spglib,P -2y,1.1627999999999998,-1.8472,-3.01,True,False,-45.46682022,-4.133347292727273,-36.61527252,-3.328661138181818,-4.133347292727273,-3.328661138181818,0.0,0.0,0.12357115545454578,0.06117261696969578,False,6.180862952559963,6.85253362,23.91912227729146,90.0,89.41756306031353,90.0,1013.0318234373151,
0.4088000000000003,2dm-4537,mp-32450,mp-32450,top-down,VBr2O,Br2 O1 V1,ABC2,Br-O-V,3,mp-32450_top-down-relax,47,Pmmm,Br|O|V,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.4088000000000003,-4.1182,-4.527,True,False,-20.24983789,-5.0624594725,-16.86494676,-4.21623669,-5.0624594725,-4.21623669,0.9980859,0.9980859,0.06449351000000014,0.013136024999999663,True,3.6440018001037613,3.682649958570402,23.59312,90.0,90.0,89.99496110218215,316.60983268913975,
2.8196999999999997,2dm-4538,mp-555474,mp-555474,top-down,Sr(ClO2)2,Cl2 O4 Sr1,AB2C4,Cl-O-Sr,3,mp-555474_top-down-relax,125,P4/nbm,Cl|O|Sr,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,2.8196999999999997,-0.2242,-3.0439,False,False,-62.22838843,-4.444884887857143,-53.82821929,-3.8448728064285715,-4.444884887857143,-3.8448728064285715,-0.0,-0.0,0.05709217071428574,0.16581073976190552,False,5.96228698,5.97771189,24.26421454,90.0,90.0,90.0,864.7968370267857,
4.0403,2dm-4539,mp-754311,mp-754311,top-down,Mg(ReO4)2,Mg1 O8 Re2,AB2C8,Mg-O-Re,3,mp-754311_top-down-relax,147,P-3,Mg|O|Re,147,P-3,-3,trigonal,spglib,-P 3,4.0403,-2.9054,-6.9457,False,False,-86.81674512,-7.8924313745454535,-76.3630768,-6.942097890909091,-7.8924313745454535,-6.942097890909091,0.0,0.0,0.06458205181818233,0,False,5.78405487,5.7840542723632495,26.86560626,90.0,90.0,119.99999785508341,778.3806839928567,
0.0,2dm-4540,mp-567519,mp-567519,top-down,NpBr3,Br3 Np1,AB3,Br-Np,2,mp-567519_top-down-relax,59,Pmmn,Br|Np,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-46.50942261,-5.81367782625,-40.66789849,-5.08348731125,-5.81367782625,-5.08348731125,8.0162954,8.0162954,0.08971061000000002,0,False,4.06797662,9.15112247,24.55220239,90.0,90.0,90.0,913.9938452397141,
2.5586,2dm-4541,mp-765790,mp-765790,top-down,LiV(OF)2,F2 Li1 O2 V1,ABC2D2,F-Li-O-V,4,mp-765790_top-down-relax,29,Pca2_1,F|Li|O|V,29,Pca2_1,mm2,orthorhombic,spglib,P 2c -2ac,2.5586,-3.495,-6.0536,True,False,-145.9263181,-6.080263254166667,-123.08345227,-5.1284771779166665,-6.080263254166667,-5.1284771779166665,0.0,0.0,0.07100096583333393,0.08655662247395846,True,6.718842440182489,8.742311479155932,24.793775,90.0,90.0,90.00304454814355,1456.3420446734838,
0.8411,2dm-4542,mp-997035,mp-997035,top-down,CuO2F,Cu1 F1 O2,ABC2,Cu-F-O,3,mp-997035_top-down-relax,17,P222_1,Cu|F|O,17,P222_1,222,orthorhombic,spglib,P 2c 2,0.8411,-4.4801,-5.3212,False,False,-37.13650934,-4.6420636675,-26.12823917,-3.26602989625,-4.6420636675,-3.26602989625,-0.0,-0.0,0.06212908625000013,0,False,3.43838809,6.44109539,21.25088891,90.0,90.0,90.0,470.6431322820473,
3.0654,2dm-4543,mp-559304,mp-559304,top-down,Er2Te5O13,Er2 O13 Te5,A2B5C13,Er-O-Te,3,mp-559304_top-down-relax,2,P-1,Er|O|Te,2,P-1,-1,triclinic,spglib,-P 1,3.0654,0.5553,-2.5101,False,False,-247.26797132,-6.1816992829999995,-223.5398802,-5.588497005,-6.1816992829999995,-5.588497005,0.0,0.0,,0.014232893812500258,False,6.942927511329443,8.57501742933715,30.980177,90.0,90.0,75.18529652532571,1783.1144658112278,
1.5442,2dm-4544,mp-556004,mp-556004,top-down,Ba3In2Br2O5,Ba3 Br2 In2 O5,A2B2C3D5,Ba-Br-In-O,4,mp-556004_top-down-relax,123,P4/mmm,Ba|Br|In|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,1.5442,-0.6721,-2.2163,False,False,-64.47514173,-5.3729284775,-54.43881084,-4.53656757,-5.3729284775,-4.53656757,0.0,0.0,0.04253873666666674,0.014670029635421855,False,4.29169743,4.29169743,30.72181831,90.0,90.0,90.0,565.8549358842245,
1.0430000000000001,2dm-4545,mp-540998,mp-540998,top-down,FeTeBr7,Br7 Fe1 Te1,ABC7,Br-Fe-Te,3,mp-540998_top-down-relax,1,P1,Br|Fe|Te,1,P1,1,triclinic,spglib,P 1,1.0430000000000001,-3.2878,-4.3308,False,False,-53.59966356,-2.977759086666667,-42.3093043,-2.3505169055555557,-2.977759086666667,-2.3505169055555557,9.9991541,9.9991541,0.05725962222222236,0,False,6.756322393999094,8.753238453906791,28.754933031416133,90.81675247503215,90.13735198211418,83.03398886040752,1687.8331978342712,
1.0171999999999999,2dm-4546,mp-9622,mp-9622,top-down,Tl4SnS3,S3 Sn1 Tl4,AB3C4,S-Sn-Tl,3,mp-9622_top-down-relax,90,P42_12,S|Sn|Tl,90,P42_12,422,tetragonal,spglib,P 4ab 2ab,1.0171999999999999,-0.3947,-1.4119,True,False,-56.86026399,-3.553766499375,-35.76739523,-2.235462201875,-3.553766499375,-2.235462201875,-0.0,-0.0,0.1003924128125,0.050512963437500336,False,8.02014067,8.02014067,24.82205933,90.0,90.0,90.0,1596.6207925946508,
0.0,2dm-4547,mvc-10219,mvc-10219,top-down,ZnSb4O9,O9 Sb4 Zn1,AB4C9,O-Sb-Zn,3,mvc-10219_top-down-relax,85,P4/n,O|Sb|Zn,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,0.0,,,False,True,-151.04600541,-5.394500193214285,-131.11305624,-4.682609151428571,-5.394500193214285,-4.682609151428571,-0.0002148,-0.0002148,0.39750161071428636,0.44966824089286117,False,9.559572447687184,9.540624716342812,22.50326597,90.0,90.0,90.11641347442917,2052.390230506121,
1.7748,2dm-4548,mp-3047,mp-3047,top-down,MgGeO3,Ge1 Mg1 O3,ABC3,Ge-Mg-O,3,mp-3047_top-down-relax,51,Pmma,Ge|Mg|O,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,1.7748,-2.3156,-4.0904,False,False,-58.5242269,-5.85242269,-47.43282684,-4.7432826839999995,-5.85242269,-4.7432826839999995,0.0,0.0,0.44742458500000026,0.5079083444999988,False,3.00769624,7.89368778,24.534528,90.0,90.0,90.0,582.4942262534199,
1.8101,2dm-4549,mvc-10699,mvc-10699,top-down,Ca(SbO2)4,Ca1 O8 Sb4,AB4C8,Ca-O-Sb,3,mvc-10699_top-down-relax,6,Pm,Ca|O|Sb,6,Pm,m,monoclinic,spglib,P -2y,1.8101,-1.3374,-3.1475,False,False,-77.05651909,-5.927424545384615,-69.47283723,-5.344064402307692,-5.927424545384615,-5.344064402307692,-0.0,-0.0,0.08566575538461585,0.22586014221154027,False,3.246434020032785,9.376521234063375,24.880627,90.0,90.0,89.99615266787067,757.3726915267144,
1.4286000000000003,2dm-4550,mvc-10452,mvc-10452,top-down,MgBi4O9,Bi4 Mg1 O9,AB4C9,Bi-Mg-O,3,mvc-10452_top-down-relax,13,P2/c,Bi|Mg|O,13,P2/c,2/m,monoclinic,spglib,-P 2yc,1.4286000000000003,-3.3323,-4.7609,False,False,-154.2354759,-5.508409853571429,-127.20020796,-4.54286457,-5.508409853571429,-4.54286457,-0.0,-0.0,0.18156846428571516,0.1529053688095221,False,7.921268081864276,8.903799695881201,25.247404,90.0,90.0,82.37664879988665,1764.9453859211574,
0.0,2dm-4551,mp-676295,mp-676295,top-down,Li3MnP2,Li3 Mn1 P2,AB2C3,Li-Mn-P,3,mp-676295_top-down-relax,115,P-4m2,Li|Mn|P,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-26.98464726,-4.49744121,-22.4763277,-3.7460546166666666,-4.49744121,-3.7460546166666666,4.0039841,4.0039841,0.3436878183333332,0.45637811250000127,False,3.95781424,3.95781424,25.618048,90.0,90.0,90.0,401.2886242638185,
0.9722,2dm-4552,mp-7008,mp-7008,top-down,GaAg(PSe3)2,Ag1 Ga1 P2 Se6,ABC2D6,Ag-Ga-P-Se,4,mp-7008_top-down-relax,149,P312,Ag|Ga|P|Se,149,P312,32,trigonal,spglib,P 3 2,0.9722,-2.1503,-3.1225,False,False,-39.67838793,-3.967838793,-33.20359175,-3.320359175,-3.967838793,-3.320359175,0.0,0.0,0.07386011799999981,0.01775464587499931,False,6.43423505,6.434234388067796,23.50350561,90.0,90.0,120.00000345454292,842.6690814774977,
1.6563000000000003,2dm-4553,mvc-8147,mvc-8147,top-down,W3O8,O8 W3,A3B8,O-W,2,mvc-8147_top-down-relax,164,P-3m1,O|W,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.6563000000000003,-3.8486,-5.5049,False,False,-79.70491072,-7.245900974545455,-70.11201378,-6.373819434545454,-7.245900974545455,-6.373819434545454,1.9993523,1.9993523,0.05799043636363699,0.32461193688811285,True,6.22225516,6.222255819293302,22.196517,90.0,90.0,120.00000181131848,744.2367898090004,
3.0461,2dm-4554,mp-642653,mp-642653,top-down,BaH2O3,Ba1 H2 O3,AB2C3,Ba-H-O,3,mp-642653_top-down-relax,26,Pmc2_1,Ba|H|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,3.0461,-0.0942,-3.1403,False,False,-63.62950292,-5.302458576666667,-58.48484228,-4.873736856666667,-5.302458576666667,-4.873736856666667,0.0,0.0,-0.03977906416666599,0.020906530104165988,False,3.904224389897484,6.270993795377818,25.795252,90.0,90.0,89.97803940715542,631.5545732439999,
0.011600000000000499,2dm-4555,mvc-5328,mvc-5328,top-down,SbP2O7,O7 P2 Sb1,AB2C7,O-P-Sb,3,mvc-5328_top-down-relax,2,P-1,O|P|Sb,2,P-1,-1,triclinic,spglib,-P 1,0.011600000000000499,-4.619,-4.6306,False,False,-134.36088248,-6.7180441239999995,-125.19558653,-6.2597793265,-6.7180441239999995,-6.2597793265,2.0021518,2.0021518,,0.14536238737500007,False,6.3573787188377615,6.516019317534927,24.957327,90.0,90.0,82.43785904437152,1024.8606336704563,
2.2172,2dm-4556,mp-32403,mp-32403,top-down,Ni(HO)2,H2 Ni1 O2,AB2C2,H-Ni-O,3,mp-32403_top-down-relax,164,P-3m1,H|Ni|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.2172,-0.3491,-2.5663,True,False,-24.43805325,-4.88761065,-20.31730466,-4.063460932,-4.88761065,-4.063460932,2.0002231,2.0002231,0.06355548800000044,0.015921348500000043,True,3.13840437,3.1384040245586284,23.901006,90.0,90.0,120.00000374646031,203.87526948150546,
3.6422,2dm-4557,mp-642725,mp-642725,top-down,CaHClO,Ca1 Cl1 H1 O1,ABCD,Ca-Cl-H-O,4,mp-642725_top-down-relax,156,P3m1,Ca|Cl|H|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",3.6422,-1.4355,-5.0777,True,False,-20.31970621,-5.0799265525,-18.09985716,-4.52496429,-5.0799265525,-4.52496429,-0.0,-0.0,0.16274598625000003,0.046947811249999916,False,3.80964082,3.8096409071098756,23.451387,90.0,90.0,119.99999924361073,294.7591133883204,
3.463,2dm-4558,mp-541911,mp-541911,top-down,HfNCl,Cl1 Hf1 N1,ABC,Cl-Hf-N,3,mp-541911_top-down-relax,164,P-3m1,Cl|Hf|N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.463,0.1011,-3.3619,False,False,-51.48996032,-8.581660053333334,-47.93162734,-7.988604556666666,-8.581660053333334,-7.988604556666666,0.0,0.0,0.03443452999999952,0,False,3.58017359,3.58017324819147,26.228535,90.0,90.0,60.000005989095804,291.14733503980165,
2.0616,2dm-4559,mp-556251,mp-556251,top-down,TiNiO3,Ni1 O3 Ti1,ABC3,Ni-O-Ti,3,mp-556251_top-down-relax,147,P-3,Ni|O|Ti,147,P-3,-3,trigonal,spglib,-P 3,2.0616,-1.0817,-3.1433,False,False,-68.41022803,-6.8410228029999995,-55.18086089,-5.518086089,-6.8410228029999995,-5.518086089,4.0083399,4.0083399,0.6056773670000002,0.4931019750000001,True,5.257539590000007,5.257539684853407,23.40334823,90.0,90.0,60.000000577849285,560.2395185823656,
4.942399999999999,2dm-4560,mp-983327,mp-983327,top-down,KH4O2F,F1 H4 K1 O2,ABC2D4,F-H-K-O,4,mp-983327_top-down-relax,26,Pmc2_1,F|H|K|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,4.942399999999999,-0.4358,-5.3782,False,False,-75.51384684,-4.7196154275,-68.95499871,-4.309687419375,-4.7196154275,-4.309687419375,-0.0,-0.0,0.07413897500000033,0.05564077812499946,False,3.97115966,6.99200056,24.233636,90.0,90.0,90.0,672.8796326786369,
0.0,2dm-4561,mp-555827,mp-555827,top-down,Sr2Cu(BiO3)2,Bi2 Cu1 O6 Sr2,AB2C2D6,Bi-Cu-O-Sr,4,mp-555827_top-down-relax,53,Pmna,Bi|Cu|O|Sr,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.0,,,False,True,-126.30453779,-5.741115354090909,-103.0798986,-4.685449936363637,-5.741115354090909,-4.685449936363637,-3.4e-06,-3.4e-06,0.03760625727272693,0.07024088181819543,False,5.11419663,5.47282127,29.02988067,90.0,90.0,90.0,812.5197713586269,
2.4768,2dm-4562,mp-762511,mp-762511,top-down,LiFe2C2O7,C2 Fe2 Li1 O7,AB2C2D7,C-Fe-Li-O,4,mp-762511_top-down-relax,1,P1,C|Fe|Li|O,1,P1,1,triclinic,spglib,P 1,2.4768,-1.4284,-3.9052,False,False,-83.49980752,-6.958317293333334,-72.8270667,-6.068922225000001,-6.958317293333334,-6.068922225000001,8.9968357,8.9968357,0.08276128958333295,0.09093139562500152,True,4.9260847720240175,4.95279451658708,26.50037,90.0,90.0,59.63522475828874,557.8618371580941,
0.0,2dm-4563,mp-692,mp-692,top-down,Tb2C,C1 Tb2,AB2,C-Tb,2,mp-692_top-down-relax,164,P-3m1,C|Tb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.28471217,-6.094904056666667,-14.70962904,-4.90320968,-6.094904056666667,-4.90320968,-0.0009148,-0.0009148,0.3671783700000004,0.2524452550000005,False,3.51289608,3.5128965336806055,22.716782,90.0,90.0,60.000004272153525,242.7773249632156,
3.3226000000000004,2dm-4564,mp-546279,mp-546279,top-down,ScBrO,Br1 O1 Sc1,ABC,Br-O-Sc,3,mp-546279_top-down-relax,59,Pmmn,Br|O|Sc,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,3.3226000000000004,-1.2585,-4.5811,False,False,-42.56138685,-7.093564475,-37.33226678,-6.222044463333333,-7.093564475,-6.222044463333333,-0.0,-0.0,0.038866086666666355,0,False,3.55769733,3.96126045,25.849373,90.0,90.0,90.0,364.29432773791916,
0.6980999999999999,2dm-4565,mp-8301,mp-8301,top-down,Gd2CF2,C1 F2 Gd2,AB2C2,C-F-Gd,3,mp-8301_top-down-relax,164,P-3m1,C|F|Gd,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.6980999999999999,-1.3738,-2.0719,False,False,-52.71006463,-10.542012926,-44.76857378,-8.953714756,-10.542012926,-8.953714756,13.999808,13.999808,0.11486944800000032,0,False,3.62784582,3.6278457918647655,25.028774,90.0,90.0,119.99999200122375,285.2777388051685,
0.0,2dm-4566,mp-569358,mp-569358,top-down,Bi,Bi1,A,Bi,1,mp-569358_top-down-relax,51,Pmma,Bi,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-6.66232654,-3.33116327,-2.82176785,-1.410883925,-3.33116327,-1.410883925,7.6e-06,7.6e-06,0.671528085,0.5670816650000003,False,3.26702302438575,5.908069518256933,20.0,90.0,90.0,90.12167616189753,386.0351124271789,
0.0,2dm-4567,mvc-11221,mvc-11221,top-down,WO2,O2 W1,AB2,O-W,2,mvc-11221_top-down-relax,191,P6/mmm,O|W,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-16.76326697,-5.587755656666666,-13.82646408,-4.608821359999999,-5.587755656666666,-4.608821359999999,1.0836812,1.0836812,0.0983344500000003,2.1361335850000005,True,3.05982694,3.0598265145875443,23.607919,90.0,90.0,120.00000459912712,191.41765240968903,
2.7060000000000004,2dm-4568,mp-561909,mp-561909,top-down,V2CdO6,Cd1 O6 V2,AB2C6,Cd-O-V,3,mp-561909_top-down-relax,12,C2/m,Cd|O|V,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.7060000000000004,-3.8495,-6.5555,False,False,-58.90977653,-6.5455307255555555,-48.49804686,-5.388671873333333,-6.5455307255555555,-5.388671873333333,0.0,0.0,,0.20622136888888942,True,3.67104491,9.488499049100009,24.369164,90.0,90.0,78.84598211395674,832.8098779028363,
0.0,2dm-4569,mp-675367,mp-675367,top-down,Nb3IrS8,Ir1 Nb3 S8,AB3C8,Ir-Nb-S,3,mp-675367_top-down-relax,5,C2,Ir|Nb|S,5,C2,2,monoclinic,spglib,C 2y,0.0,,,False,True,-82.18059102,-6.8483825849999995,-74.40372731,-6.200310609166666,-6.8483825849999995,-6.200310609166666,-7.9e-06,-7.9e-06,0.08919895791666654,0.028254020729167273,False,6.714954703564562,6.716572494194652,23.347623,90.0,90.0,60.433915815350915,915.8966266926473,
0.0,2dm-4570,mp-626138,mp-626138,top-down,Mo2HO6,H1 Mo2 O6,AB2C6,H-Mo-O,3,mp-626138_top-down-relax,1,P1,H|Mo|O,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-59.93586264,-6.659540293333333,-53.13143041,-5.903492267777778,-6.659540293333333,-5.903492267777778,0.8693729,0.8693729,,0.09338359650793393,True,3.8124049256539476,3.836714503924775,26.91646,90.0,90.0,90.08472851856878,393.7095711774858,
4.2768,2dm-4571,mp-3468,mp-3468,top-down,NaAsO2,As1 Na1 O2,ABC2,As-Na-O,3,mp-3468_top-down-relax,14,P2_1/c,As|Na|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.2768,0.4977,-3.7791,False,False,-87.74105609,-5.483816005625,-75.57861091,-4.723663181875,-5.483816005625,-4.723663181875,-0.0,-0.0,0.03931539812500073,0.0016495087499999173,False,5.107539051135642,6.73307237,24.94052283214417,90.0,90.14769560148856,90.0,857.6875160520342,
0.8167999999999997,2dm-4572,mvc-10451,mvc-10451,top-down,MgCr4O9,Cr4 Mg1 O9,AB4C9,Cr-Mg-O,3,mvc-10451_top-down-relax,85,P4/n,Cr|Mg|O,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,0.8167999999999997,-3.6615,-4.4783,False,False,-194.03999482,-6.929999815,-162.35678568,-5.7984566314285715,-6.929999815,-5.7984566314285715,15.9999381,15.9999381,,0.31545097660714383,True,8.41599799,8.41599799,26.164534,90.0,90.0,90.0,1853.2083586931226,
2.1386000000000003,2dm-4573,mp-764842,mp-764842,top-down,LiVOF3,F3 Li1 O1 V1,ABCD3,F-Li-O-V,4,mp-764842_top-down-relax,14,P2_1/c,F|Li|O|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.1386000000000003,-3.2652,-5.4038,True,False,-141.6959125,-5.903996354166666,-118.40898012,-4.933707505,-5.903996354166666,-4.933707505,3.9997251,3.9997251,0.047215032500000476,0.0605888142063451,True,5.00564687,7.272748783327198,25.066750707244946,90.8555464376261,90.0,90.0,912.4486188234458,
0.0,2dm-4574,mp-628781,mp-628781,top-down,GeTe,Ge1 Te1,AB,Ge-Te,2,mp-628781_top-down-relax,57,Pbcm,Ge|Te,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.0,,,False,True,-30.90920204,-3.863650255,-19.14031187,-2.39253898375,-3.863650255,-2.39253898375,1e-07,1e-07,0.07053940749999965,0.10993364999999988,False,4.02776034,11.16996799,23.44926095,90.0,90.0,90.0,1054.9811730969864,
0.0,2dm-4575,mp-980667,mp-980667,top-down,SrBr3,Br3 Sr1,AB3,Br-Sr,2,mp-980667_top-down-relax,191,P6/mmm,Br|Sr,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-10.95788055,-2.7394701375,-8.46834192,-2.11708548,-2.7394701375,-2.11708548,0.8023459,0.8023459,,0.520423921875,False,6.43465567,6.434656018391346,20.0,90.0,90.0,119.99999815755649,717.1521139163222,
1.9037,2dm-4576,mp-505366,mp-505366,top-down,AuBr,Au1 Br1,AB,Au-Br,2,mp-505366_top-down-relax,67,Cmme,Au|Br,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,1.9037,-1.7461,-3.6498,False,False,-10.30793851,-2.5769846275,-5.98699255,-1.4967481375,-2.5769846275,-1.4967481375,0.0,0.0,0.08494592625000008,0,False,4.183149218692845,4.183149218692845,23.904198,90.0,90.0,91.07016857868497,418.22032110960697,
0.9059000000000004,2dm-4577,mp-774101,mp-774101,top-down,LiFeO2,Fe1 Li1 O2,ABC2,Fe-Li-O,3,mp-774101_top-down-relax,156,P3m1,Fe|Li|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.9059000000000004,-2.2922,-3.1981,True,False,-22.84425919,-5.7110647975,-18.33987062,-4.584967655,-5.7110647975,-4.584967655,4.9997367,4.9997367,0.4150122312500004,0.39111032625000064,True,3.03630998,3.0363093247077177,23.768547,90.0,90.0,119.99999562001601,189.76905933116066,
2.7634999999999996,2dm-4578,mp-672341,mp-672341,top-down,UF6,F6 U1,AB6,F-U,2,mp-672341_top-down-relax,11,P2_1/m,F|U,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.7634999999999996,-6.1047,-8.8682,False,False,-91.37218342,-6.52658453,-75.98250943,-5.427322102142857,-6.52658453,-5.427322102142857,0.0,0.0,,0.014193092142856578,False,5.003721776086469,9.513890419251519,25.237920457698483,90.01345105923623,89.66577729658935,89.99486770141465,1201.4272079022244,
0.0,2dm-4579,mp-769642,mp-769642,top-down,Fe(CO3)2,C2 Fe1 O6,AB2C6,C-Fe-O,3,mp-769642_top-down-relax,147,P-3,C|Fe|O,147,P-3,-3,trigonal,spglib,-P 3,0.0,,,False,True,-64.45309691,-7.161455212222222,-58.01164059,-6.445737843333333,-7.161455212222222,-6.445737843333333,4.002799,4.002799,0.03617346111111086,0.0599131357638889,True,4.74815335,4.74815354615135,22.326582,90.0,90.0,60.000001398892856,435.9155595198023,
1.8173000000000004,2dm-4580,mp-764975,mp-764975,top-down,LiMnF4,F4 Li1 Mn1,ABC4,F-Li-Mn,3,mp-764975_top-down-relax,14,P2_1/c,F|Li|Mn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.8173000000000004,-4.0352,-5.8525,False,False,-128.97093937,-5.373789140416666,-101.84913928,-4.243714136666667,-5.373789140416666,-4.243714136666667,15.9975909,15.9975909,0.08082415249999997,0.08789587958333289,True,7.47190881,7.72227492,24.359671,90.0,90.0,90.0,1405.556281090549,
0.0,2dm-4581,mp-705670,mp-705670,top-down,V2Cu2O7,Cu2 O7 V2,A2B2C7,Cu-O-V,3,mp-705670_top-down-relax,13,P2/c,Cu|O|V,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,False,-140.65858119,-6.3935718722727275,-111.04665004,-5.047575001818182,-6.3935718722727275,-5.047575001818182,0.0,0.0,0.22787646363636327,0.21237452136363988,True,6.710848443885163,8.08512393525607,23.596478,90.0,90.0,113.80973476591488,1171.3338556502922,
2.1241,2dm-4582,mp-755779,mp-755779,top-down,CaLaI5,Ca1 I5 La1,ABC5,Ca-I-La,3,mp-755779_top-down-relax,51,Pmma,Ca|I|La,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.1241,-1.6288,-3.7529,True,False,-50.25226319,-3.5894473707142858,-41.37707004,-2.955505002857143,-3.5894473707142858,-2.955505002857143,0.0,0.0,0.08626325928571399,0.07786540642856998,False,4.40584515,18.95759048,24.546371,90.0,90.0,90.0,2050.216198816364,
2.5152,2dm-4583,mp-772665,mp-772665,top-down,BeCrO4,Be1 Cr1 O4,ABC4,Be-Cr-O,3,mp-772665_top-down-relax,7,Pc,Be|Cr|O,7,Pc,m,monoclinic,spglib,P -2yc,2.5152,-4.4204,-6.9356,True,False,-80.67940036,-6.7232833633333335,-70.17200903,-5.847667419166666,-6.7232833633333335,-5.847667419166666,0.0,0.0,0.0729496024999996,0.07846690229167042,True,5.25612038,8.747968965550289,22.243196772251398,90.02967306644231,90.0,90.0,1022.7504575457808,
0.0,2dm-4584,mp-571647,mp-571647,top-down,La2PI2,I2 La2 P1,AB2C2,I-La-P,3,mp-571647_top-down-relax,164,P-3m1,I|La|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-26.37645215,-5.27529043,-23.55595799,-4.711191598,-5.27529043,-4.711191598,-0.0002393,-0.0002393,0.05423845199999988,0,False,4.3232005,4.323201149537718,27.507966,90.0,90.0,120.0000026816238,445.24588998635363,
1.3293000000000008,2dm-4585,mp-768036,mp-768036,top-down,Mn(CO3)2,C2 Mn1 O6,AB2C6,C-Mn-O,3,mp-768036_top-down-relax,147,P-3,C|Mn|O,147,P-3,-3,trigonal,spglib,-P 3,1.3293000000000008,-4.6206,-5.9499,False,False,-66.85480314,-7.42831146,-60.88258098,-6.76473122,-7.42831146,-6.76473122,3.0028617,3.0028617,,0.06726381972222129,True,4.65264099,4.652641460909639,22.248645,90.0,90.0,59.9999963093285,417.09339356442894,
2.9574,2dm-4586,mp-744574,mp-744574,top-down,CoH6(SeO4)2,Co1 H6 O8 Se2,AB2C6D8,Co-H-O-Se,4,mp-744574_top-down-relax,14,P2_1/c,Co|H|O|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.9574,-0.5039,-3.4613,False,False,-175.0483703,-5.148481479411764,-161.14804311,-4.739648326764706,-5.148481479411764,-4.739648326764706,5.9997568,5.9997568,0.0844080782352945,0.05313764999999915,True,6.95521867,8.427718464945974,26.39896938812915,89.59981190758309,90.0,90.0,1547.3807391016303,
0.0,2dm-4587,mp-560262,mp-560262,top-down,Zn(InS2)2,In2 S4 Zn1,AB2C4,In-S-Zn,3,mp-560262_top-down-relax,156,P3m1,In|S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-27.09399973,-3.87057139,-20.07849459,-2.86835637,-3.87057139,-2.86835637,-0.0,-0.0,,0.0767848255357153,False,3.91260306,3.912602819429977,29.548034,90.0,90.0,119.99999374836979,391.7335812594498,
1.6503999999999999,2dm-4588,mp-9548,mp-9548,top-down,GeAs,As1 Ge1,AB,As-Ge,2,mp-9548_top-down-relax,12,C2/m,As|Ge,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.6503999999999999,-1.6536,-3.304,False,False,-56.11139416,-4.675949513333333,-39.74469306,-3.312057755,-4.675949513333333,-3.312057755,-0.0,-0.0,0.08544268999999982,0,False,3.80908423,11.243027765827236,25.248538856796294,89.91390345829883,90.0,99.75279455216776,1065.656644110549,
0.0,2dm-4589,mp-675098,mp-675098,top-down,SiH2O,H2 O1 Si1,ABC2,H-O-Si,3,mp-675098_top-down-relax,8,Cm,H|O|Si,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-18.70104878,-4.675262195,-18.09019525,-4.5225488125,-4.675262195,-4.5225488125,1.2e-06,1.2e-06,,0.6576356528124991,False,3.074730348637976,3.074729729889244,22.389247,90.0,90.0,73.04351519802142,202.46524805834912,
0.0,2dm-4590,mp-755455,mp-755455,top-down,CuTeO4,Cu1 O4 Te1,ABC4,Cu-O-Te,3,mp-755455_top-down-relax,10,P2/m,Cu|O|Te,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-31.47394485,-5.245657475,-25.24018674,-4.20669779,-5.245657475,-4.20669779,-0.1258148,-0.1258148,0.12582598499999964,0.025026947083333084,False,2.9977218801837924,6.075666387425245,22.48401828830595,90.06138809008735,90.00058194439887,89.99931189127781,409.50474395388596,
3.2344,2dm-4591,mp-565932,mp-565932,top-down,CdTeMoO6,Cd1 Mo1 O6 Te1,ABCD6,Cd-Mo-O-Te,4,mp-565932_top-down-relax,113,P-42_1m,Cd|Mo|O|Te,113,P-42_1m,-42m,tetragonal,spglib,P -4 2ab,3.2344,-1.3411,-4.5755,False,False,-105.48623159,-5.860346199444445,-90.20679396,-5.011488553333333,-5.860346199444445,-5.011488553333333,-0.0,-0.0,0.05344552500000077,0,True,5.32131661,5.32131661,27.70161174,90.0,90.0,90.0,784.4102085403756,
1.9681000000000002,2dm-4592,mp-626169,mp-626169,top-down,U(HO2)2,H2 O4 U1,AB2C4,H-O-U,3,mp-626169_top-down-relax,14,P2_1/c,H|O|U,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.9681000000000002,-3.2426,-5.2107,True,False,-105.03654409,-7.502610292142857,-97.09218456,-6.935156040000001,-7.502610292142857,-6.935156040000001,1.72e-05,1.72e-05,0.056180548571427735,0.12591972678571395,False,5.42803749,5.84781864,25.477736,90.0,90.0,90.0,808.7188518532562,
0.0,2dm-4593,mp-33154,mp-33154,top-down,AgI2,Ag1 I2,AB2,Ag-I,2,mp-33154_top-down-relax,115,P-4m2,Ag|I,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-6.00990943,-2.0033031433333335,-3.05609217,-1.01869739,-2.0033031433333335,-1.01869739,-2.43e-05,-2.43e-05,0.09431122999999997,0.1424469066666667,False,3.854568005966027,3.8545680268462097,23.530221,90.0,90.0,89.86132195118711,349.6038132850284,
0.0,2dm-4594,mp-541885,mp-541885,top-down,In3Te4,In3 Te4,A3B4,In-Te,2,mp-541885_top-down-relax,164,P-3m1,In|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-22.72629533,-3.2466136185714283,-14.30224899,-2.0431784271428572,-3.2466136185714283,-2.0431784271428572,-1.1e-06,-1.1e-06,,0.03685763233082717,False,4.32067848,4.320678414818828,30.6484434,90.0,90.0,59.999999500963604,495.4991852225276,
0.0,2dm-4595,mp-676437,mp-676437,top-down,CoPS3,Co1 P1 S3,ABC3,Co-P-S,3,mp-676437_top-down-relax,162,P-31m,Co|P|S,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-51.88981364,-5.188981364,-47.64316076,-4.764316076,-5.188981364,-4.764316076,0.0201893,0.0201893,0.06747870500000008,0.09290151868556507,False,5.774409131416203,5.7744085466316175,22.872046,90.0,90.0,120.00907634621332,660.4059523356955,
2.4534,2dm-4596,mp-620294,mp-620294,top-down,MnNb2Zn2O8,Mn1 Nb2 O8 Zn2,AB2C2D8,Mn-Nb-O-Zn,4,mp-620294_top-down-relax,13,P2/c,Mn|Nb|O|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.4534,-0.1884,-2.6418,False,False,-191.95434882,-7.38285957,-162.96611227,-6.267927395,-7.38285957,-6.267927395,10.0069221,10.0069221,0.1237606569230767,0.10235941576922869,True,5.343852524129599,6.06946508,27.027930916956244,90.0,89.82637437926388,90.0,876.6287052112212,
1.5560999999999998,2dm-4597,mp-568252,mp-568252,top-down,Rb2Hg2PdCl8,Cl8 Hg2 Pd1 Rb2,AB2C2D8,Cl-Hg-Pd-Rb,4,mp-568252_top-down-relax,12,C2/m,Cl|Hg|Pd|Rb,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.5560999999999998,-2.6482,-4.2043,True,False,-35.39999528,-2.72307656,-24.89345173,-1.9148809023076923,-2.72307656,-1.9148809023076923,0.0,0.0,0.1053197400000001,0.02924725692307284,False,6.6255316035898,6.625531768541942,28.899836708744097,91.65417882505625,91.65417883950703,62.139183649382616,1120.9450354134535,
0.0,2dm-4598,mp-643934,mp-643934,top-down,CuH2(CO2)2,C2 Cu1 H2 O4,AB2C2D4,C-Cu-H-O,4,mp-643934_top-down-relax,14,P2_1/c,C|Cu|H|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-112.2021438,-6.233452433333333,-100.64632839,-5.591462688333333,-6.233452433333333,-5.591462688333333,1.9979915,1.9979915,0.06695891722222225,0.2286933097222219,False,7.96688294,8.10632877,21.10791,90.0,90.0,90.0,1363.1946822805576,
1.6737,2dm-4599,mvc-4767,mvc-4767,top-down,MgSnO2,Mg1 O2 Sn1,ABC2,Mg-O-Sn,3,mvc-4767_top-down-relax,1,P1,Mg|O|Sn,1,P1,1,triclinic,spglib,P 1,1.6737,-0.1989,-1.8726,False,False,-90.94900041,-5.684312525625,-72.07379402,-4.50461212625,-5.684312525625,-4.50461212625,0.0,0.0,,0.19044898562500023,False,3.364769391562311,8.329802185658792,27.16501,90.0,90.0,101.6066670269801,745.8084317789619,
1.1585,2dm-4600,mp-558747,mp-558747,top-down,TiTlPS5,P1 S5 Ti1 Tl1,ABCD5,P-S-Ti-Tl,4,mp-558747_top-down-relax,2,P-1,P|S|Ti|Tl,2,P-1,-1,triclinic,spglib,-P 1,1.1585,-2.6965,-3.855,False,False,-83.96810918,-5.24800682375,-75.14319437,-4.696449648125,-5.24800682375,-4.696449648125,6.2e-06,6.2e-06,0.0938145281249998,0,False,7.00893712184084,10.391136198421341,22.855336089124144,89.31032704623837,89.13461306875861,108.31486039054863,1579.825058417106,
0.0,2dm-4601,mp-30500,mp-30500,top-down,TiCd,Cd1 Ti1,AB,Cd-Ti,2,mp-30500_top-down-relax,129,P4/nmm,Cd|Ti,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-16.98102776,-4.24525694,-8.32785953,-2.0819648825,-4.24525694,-2.0819648825,0.1200234,0.1200234,0.25503243750000015,0.21168571125000035,False,2.87317329,2.87317329,26.632414,90.0,90.0,90.0,219.85390008001482,
0.0,2dm-4602,mp-775117,mp-775117,top-down,Cr(CoO3)2,Co2 Cr1 O6,AB2C6,Co-Cr-O,3,mp-775117_top-down-relax,162,P-31m,Co|Cr|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-54.11132749,-6.012369721111111,-44.98193521,-4.997992801111112,-6.012369721111111,-4.997992801111112,0.1857742,0.1857742,0.060662736111110505,0.2703823552777713,True,4.949352049208427,4.949352481289931,21.913056,90.0,90.0,119.34888092263192,467.8886763720316,
0.0,2dm-4603,mvc-269,mvc-269,top-down,Sr2TiCu2O7,Cu2 O7 Sr2 Ti1,AB2C2D7,Cu-O-Sr-Ti,4,mvc-269_top-down-relax,26,Pmc2_1,Cu|O|Sr|Ti,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-152.21911635,-6.34246318125,-124.4903186,-5.187096608333333,-6.34246318125,-5.187096608333333,-0.0001575,-0.0001575,0.025858835833332705,0.1439147177083262,False,5.1476007741803675,5.273840958282521,29.582462,90.0,90.0,90.00583574476853,803.0936636108643,
0.3631000000000002,2dm-4604,mvc-3451,mvc-3451,top-down,YWF5,F5 W1 Y1,ABC5,F-W-Y,3,mvc-3451_top-down-relax,47,Pmmm,F|W|Y,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.3631000000000002,-5.9994,-6.3625,False,False,-41.03013496,-5.861447851428571,-32.30470006,-4.614957151428571,-5.861447851428571,-4.614957151428571,3.9987675,3.9987675,0.5801492871428575,0.7904014834523805,True,4.44599032,8.6697096,24.43284,90.0,90.0,90.0,941.7746894074373,
5.3913,2dm-4605,mp-757723,mp-757723,top-down,SrH4(SO4)3,H4 O12 S3 Sr1,AB3C4D12,H-O-S-Sr,4,mp-757723_top-down-relax,2,P-1,H|O|S|Sr,2,P-1,-1,triclinic,spglib,-P 1,5.3913,-0.1406,-5.5319,False,False,-232.44266174,-5.8110665435,-215.08933508,-5.3772333770000005,-5.8110665435,-5.3772333770000005,-0.0,-0.0,,0.0049846222500011805,False,6.011233636975986,8.466583506677857,31.219281,90.0,90.0,109.54150919530282,1497.3719951990345,
0.7063999999999995,2dm-4606,mvc-20,mvc-20,top-down,Nb2TeO8,Nb2 O8 Te1,AB2C8,Nb-O-Te,3,mvc-20_top-down-relax,13,P2/c,Nb|O|Te,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.7063999999999995,-4.3536,-5.06,False,False,-164.34094514,-7.470042960909091,-148.23915922,-6.738143600909091,-7.470042960909091,-6.738143600909091,0.0,0.0,0.03280087863636272,0.17018140954545302,False,5.222160863636349,5.946050566213447,27.511109,90.0,90.0,90.00129143148982,854.2538433277845,
0.11529999999999996,2dm-4607,mp-567478,mp-567478,top-down,MnSbSe2Br,Br1 Mn1 Sb1 Se2,ABCD2,Br-Mn-Sb-Se,4,mp-567478_top-down-relax,26,Pmc2_1,Br|Mn|Sb|Se,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.11529999999999996,-2.0774,-2.1927,False,False,-47.4573853,-4.74573853,-39.04768851,-3.904768851,-4.74573853,-3.904768851,10.0024995,10.0024995,0.19552718599999963,0.08004586749999909,False,3.82769429,10.41340425,25.519902,90.0,90.0,90.0,1017.2061440188626,
2.7286,2dm-4608,mp-568592,mp-568592,top-down,ZrNCl,Cl1 N1 Zr1,ABC,Cl-N-Zr,3,mp-568592_top-down-relax,164,P-3m1,Cl|N|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.7286,-0.614,-3.3426,True,False,-48.05701186,-8.009501976666668,-44.27330809,-7.3788846816666664,-8.009501976666668,-7.3788846816666664,-0.0,-0.0,0.03405965500000008,0,False,3.63847518,3.638474698841241,26.31096091,90.0,90.0,60.00000471712218,301.65195040198836,
2.1644,2dm-4609,mp-568346,mp-568346,top-down,HfBrN,Br1 Hf1 N1,ABC,Br-Hf-N,3,mp-568346_top-down-relax,59,Pmmn,Br|Hf|N,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.1644,-1.2508,-3.4152,True,False,-50.1072727,-8.351212116666668,-46.33335759,-7.722226265,-8.351212116666668,-7.722226265,-0.0,-0.0,0.041207333333333374,0,False,3.5710998,4.10801185,25.912778,90.0,90.0,90.0,380.1435704617965,
0.0,2dm-4610,mp-9936,mp-9936,top-down,DyBC,B1 C1 Dy1,ABC,B-C-Dy,3,mp-9936_top-down-relax,51,Pmma,B|C|Dy,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-41.23683024,-6.87280504,-37.85073438,-6.3084557299999995,-6.87280504,-6.3084557299999995,1.33e-05,1.33e-05,0.013448561666667302,0.4454635436979162,False,3.39812449,3.52837805,24.001417,90.0,90.0,90.0,287.7738183231627,
0.0,2dm-4611,mvc-3245,mvc-3245,top-down,Sr2FeSO3,Fe1 O3 S1 Sr2,ABC2D3,Fe-O-S-Sr,4,mvc-3245_top-down-relax,129,P4/nmm,Fe|O|S|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-83.09171722,-5.935122658571429,-70.4499998,-5.032142842857143,-5.935122658571429,-5.032142842857143,8.000097,8.000097,0.0534738250000002,0.19928003919642734,True,3.97984585,3.97984585,31.36543734,90.0,90.0,90.0,496.8025879278074,
4.2441,2dm-4612,mp-755565,mp-755565,top-down,HoBrO,Br1 Ho1 O1,ABC,Br-Ho-O,3,mp-755565_top-down-relax,164,P-3m1,Br|Ho|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",4.2441,-0.0112,-4.2553,True,False,-40.02492819,-6.670821364999999,-35.32345374,-5.88724229,-6.670821364999999,-5.88724229,-0.0,-0.0,0.03731275000000078,0,False,3.81441335,3.8144129130717848,26.680751,90.0,90.0,59.99999629755031,336.1894827181605,
3.1866999999999996,2dm-4613,mp-542117,mp-542117,top-down,Cd3Se3O10,Cd3 O10 Se3,A3B3C10,Cd-O-Se,3,mp-542117_top-down-relax,4,P2_1,Cd|O|Se,4,P2_1,2,monoclinic,spglib,P 2yb,3.1866999999999996,-2.3253,-5.512,False,False,-153.56477641,-4.7988992628125,-126.39720062,-3.949912519375,-4.7988992628125,-3.949912519375,-0.0,-0.0,0.13835019031249995,0.0668225231250128,False,5.48330737,10.22431315,32.649489,90.0,90.0,90.0,1830.42998810684,
1.0711999999999997,2dm-4614,mp-33746,mp-33746,top-down,SrCO3,C1 O3 Sr1,ABC3,C-O-Sr,3,mp-33746_top-down-relax,10,P2/m,C|O|Sr,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.0711999999999997,-3.2468,-4.318,True,False,-69.1825451,-6.91825451,-62.72702441,-6.272702441,-6.91825451,-6.272702441,0.0,0.0,0.6128928889999994,0.5191944524999998,False,5.88198849,8.11266076,23.988307,90.0,90.0,90.0,1144.6878798029131,
2.2931,2dm-4615,mp-30979,mp-30979,top-down,GaPS4,Ga1 P1 S4,ABC4,Ga-P-S,3,mp-30979_top-down-relax,14,P2_1/c,Ga|P|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.2931,-1.5776,-3.8707,True,False,-109.61674734,-4.5673644725,-98.00107468,-4.083378111666667,-4.5673644725,-4.083378111666667,0.0,0.0,0.07499428958333354,0,False,7.76050841,12.039968791308455,23.394452968094257,89.2033375997319,90.0,90.0,2185.679338287223,
0.8457,2dm-4616,mp-630511,mp-630511,top-down,Ca2FeClO3,Ca2 Cl1 Fe1 O3,ABC2D3,Ca-Cl-Fe-O,4,mp-630511_top-down-relax,129,P4/nmm,Ca|Cl|Fe|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.8457,-0.1332,-0.9789,False,False,-84.95515707,-6.068225505,-70.70318576,-5.050227554285714,-6.068225505,-5.050227554285714,10.016129,10.016129,0.03341662428571457,0.03403135999999929,True,3.84170937,3.84170937,31.6934959,90.0,90.0,90.0,467.755776746862,
4.2836,2dm-4617,mp-753806,mp-753806,top-down,BSbO3,B1 O3 Sb1,ABC3,B-O-Sb,3,mp-753806_top-down-relax,2,P-1,B|O|Sb,2,P-1,-1,triclinic,spglib,-P 1,4.2836,-0.0351,-4.3187,False,False,-69.27638845,-6.927638845,-65.20152666,-6.5201526659999995,-6.927638845,-6.5201526659999995,0.0,0.0,,0.06347711241666598,False,4.777803889038551,5.8969877523065835,22.905553761184237,89.92563355922711,89.55047704347633,113.5091073705994,591.7641827992636,
0.0,2dm-4618,mvc-370,mvc-370,top-down,BaTl(NiO3)2,Ba1 Ni2 O6 Tl1,ABC2D6,Ba-Ni-O-Tl,4,mvc-370_top-down-relax,6,Pm,Ba|Ni|O|Tl,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-91.71655796,-4.585827898,-67.42714606,-3.371357303,-4.585827898,-3.371357303,9.0641094,9.0641094,,0.448338310854167,True,3.6590371028341,3.641773331519288,39.797343,90.0,90.0,89.75647744946134,530.310077304819,
0.0,2dm-4619,mvc-3478,mvc-3478,top-down,YNiF5,F5 Ni1 Y1,ABC5,F-Ni-Y,3,mvc-3478_top-down-relax,47,Pmmm,F|Ni|Y,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-36.58992209,-5.227131727142857,-26.94871275,-3.849816107142857,-5.227131727142857,-3.849816107142857,2.0169115,2.0169115,0.557321428571429,0.6829434874999993,True,4.4075651,8.18594518,24.382242,90.0,90.0,90.0,879.713395203237,
0.6796999999999995,2dm-4620,mp-753209,mp-753209,top-down,LiAgF4,Ag1 F4 Li1,ABC4,Ag-F-Li,3,mp-753209_top-down-relax,10,P2/m,Ag|F|Li,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.6796999999999995,-6.8666,-7.5463,False,False,-20.76575941,-3.460959901666667,-14.1499788,-2.3583298,-3.460959901666667,-2.3583298,0.0,0.0,,0.2786227316666645,False,3.5412952704592433,6.3388647710827675,23.97049,90.0,90.0,89.78879844373593,538.0809139898865,
1.0372,2dm-4621,mp-3123,mp-3123,top-down,PPdSe,P1 Pd1 Se1,ABC,P-Pd-Se,3,mp-3123_top-down-relax,13,P2/c,P|Pd|Se,13,P2/c,2/m,monoclinic,spglib,-P 2yc,1.0372,-1.7401,-2.7773,False,False,-60.89501488,-5.0745845733333335,-51.23850345,-4.269875287500001,-5.0745845733333335,-4.269875287500001,-0.0,-0.0,0.08280482624999941,0,False,5.86338291,5.92652677626816,24.41925760199644,89.96974814382915,90.0,90.0,848.5567715817477,
0.0,2dm-4622,mvc-7244,mvc-7244,top-down,BaTaCuO5,Ba1 Cu1 O5 Ta1,ABCD5,Ba-Cu-O-Ta,4,mvc-7244_top-down-relax,99,P4mm,Ba|Cu|O|Ta,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-58.4773697,-7.3096712125,-50.16509065,-6.27063633125,-7.3096712125,-6.27063633125,-0.000105,-0.000105,,0.2129621665624848,False,3.80239625,3.80239625,25.37263149,90.0,90.0,90.0,366.843018083987,
0.01869999999999994,2dm-4623,mp-554479,mp-554479,top-down,Ba3BPO7,B1 Ba3 O7 P1,ABC3D7,B-Ba-O-P,4,mp-554479_top-down-relax,156,P3m1,B|Ba|O|P,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.01869999999999994,-2.8026,-2.8213,False,False,-81.1675863,-6.763965525,-73.78880197,-6.149066830833333,-6.763965525,-6.149066830833333,0.0003055,0.0003055,,0.43679812562499976,False,5.93311297,5.933113095475382,26.459412,90.0,90.0,120.00000577886954,806.6331007799795,
0.0,2dm-4624,mvc-14949,mvc-14949,top-down,Ti(BiO3)2,Bi2 O6 Ti1,AB2C6,Bi-O-Ti,3,mvc-14949_top-down-relax,99,P4mm,Bi|O|Ti,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-56.07408635,-6.230454038888889,-47.3107346,-5.25674828888889,-6.230454038888889,-5.25674828888889,2.0001843,2.0001843,0.2917318738888879,0.49076293027777673,False,5.46899523,5.46899523,24.463288,90.0,90.0,90.0,731.694713658376,
0.5639000000000003,2dm-4625,mp-850948,mp-850948,top-down,LiMnCr2O6,Cr2 Li1 Mn1 O6,ABC2D6,Cr-Li-Mn-O,4,mp-850948_top-down-relax,8,Cm,Cr|Li|Mn|O,8,Cm,m,monoclinic,spglib,C -2y,0.5639000000000003,-3.7329,-4.2968,False,False,-69.83875372,-6.983875372,-59.04092599,-5.904092599,-6.983875372,-5.904092599,7.9984025,7.9984025,,0.1815062725666694,True,2.957815336129493,7.80306737777222,22.256915894560283,89.76694849387108,90.0150929376219,79.66122235119232,505.34552173188695,
0.0,2dm-4626,mp-850083,mp-850083,top-down,Fe4S5,Fe4 S5,A4B5,Fe-S,2,mp-850083_top-down-relax,85,P4/n,Fe|S,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,0.0,,,False,True,-117.09198553,-6.505110307222222,-93.33289163,-5.185160646111111,-6.505110307222222,-5.185160646111111,-0.0002018,-0.0002018,0.002943497777778248,0.05909463166666651,False,7.844504360880895,7.84558623000454,22.534581,90.0,90.0,89.99907971221586,1386.8848247018898,
3.6288,2dm-4627,mp-720,mp-720,top-down,TlF,F1 Tl1,AB,F-Tl,2,mp-720_top-down-relax,57,Pbcm,F|Tl,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,3.6288,-0.1086,-3.7374,False,False,-30.87954699,-3.85994337375,-19.19613186,-2.3995164825,-3.85994337375,-2.3995164825,0.0,0.0,0.066272895,0.007305193749999717,False,5.20625891,5.40134666,23.093988,90.0,90.0,90.0,649.4216296290505,
2.8617999999999997,2dm-4628,mp-504510,mp-504510,top-down,MgV2O6,Mg1 O6 V2,AB2C6,Mg-O-V,3,mp-504510_top-down-relax,12,C2/m,Mg|O|V,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.8617999999999997,-3.6109,-6.4727,False,False,-61.67416891,-6.852685434444444,-52.04704921,-5.783005467777778,-6.852685434444444,-5.783005467777778,-0.0,-0.0,0.4478807022222231,0.3393517138888873,True,3.67560063,9.29290978229875,24.197288,90.0,90.0,78.5937827767829,810.1836210443208,
0.9976000000000003,2dm-4629,mp-568971,mp-568971,top-down,Ag2Se,Ag2 Se1,AB2,Ag-Se,2,mp-568971_top-down-relax,51,Pmma,Ag|Se,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.9976000000000003,-2.9168,-3.9144,False,False,-18.41559725,-3.0692662083333335,-8.52756754,-1.4212612566666667,-3.0692662083333335,-1.4212612566666667,-0.0,-0.0,0.1964410708333333,0.05109111333333338,False,4.76161312,5.99082176,23.357037,90.0,90.0,90.0,666.2822650276786,
0.0,2dm-4630,mp-3402,mp-3402,top-down,UTeN,N1 Te1 U1,ABC,N-Te-U,3,mp-3402_top-down-relax,129,P4/nmm,N|Te|U,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-52.75397769,-8.792329615,-48.20801563,-8.034669271666667,-8.792329615,-8.034669271666667,1.9995762,1.9995762,0.07602322333333333,0,False,3.85054804,3.85054804,25.741484,90.0,90.0,90.0,381.66178101566265,
0.0,2dm-4631,mp-4437,mp-4437,top-down,NdTe2Se,Nd1 Se1 Te2,ABC2,Nd-Se-Te,3,mp-4437_top-down-relax,129,P4/nmm,Nd|Se|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-38.23015972,-4.778769965,-33.46854343,-4.18356792875,-4.778769965,-4.18356792875,-1.3e-06,-1.3e-06,0.05178674750000045,0,False,4.30463876,4.30822185,29.007166,90.0,90.0,90.0,537.9477200010481,
2.578,2dm-4632,mvc-2645,mvc-2645,top-down,Ta2Zn2FeO8,Fe1 O8 Ta2 Zn2,AB2C2D8,Fe-O-Ta-Zn,4,mvc-2645_top-down-relax,13,P2/c,Fe|O|Ta|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.578,0.2363,-2.3417,False,False,-198.27451482,-7.625942877692308,-169.76347312,-6.52936435076923,-7.625942877692308,-6.52936435076923,7.9999737,7.9999737,0.11988266846153994,0.09810530192307709,True,5.325778920773278,6.042639160433148,26.78638659101069,89.92656949576978,90.28062588030274,90.0027347290782,862.0220234082482,
0.0,2dm-4633,mvc-14243,mvc-14243,top-down,CaCoO3,Ca1 Co1 O3,ABC3,Ca-Co-O,3,mvc-14243_top-down-relax,99,P4mm,Ca|Co|O,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-27.7717174,-5.55434348,-22.96256015,-4.59251203,-5.55434348,-4.59251203,2.9997397,2.9997397,0.4407696640000003,0.5390949940000009,True,3.167778464549631,3.1677783876491294,23.886175,90.0,90.0,89.97049530925125,239.69343857962997,
5.3508000000000004,2dm-4634,mp-754113,mp-754113,top-down,TmClO,Cl1 O1 Tm1,ABC,Cl-O-Tm,3,mp-754113_top-down-relax,59,Pmmn,Cl|O|Tm,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,5.3508000000000004,-0.3599,-5.7107,True,False,-41.21428647,-6.869047745,-36.23304277,-6.038840461666666,-6.869047745,-6.038840461666666,0.0,0.0,0.040094976666666504,0.03827346000000098,False,3.68418342,4.11266333,25.82887834,90.0,90.0,90.0,391.3541551594382,
0.18619999999999948,2dm-4635,mp-997017,mp-997017,top-down,AgClO2,Ag1 Cl1 O2,ABC2,Ag-Cl-O,3,mp-997017_top-down-relax,11,P2_1/m,Ag|Cl|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.18619999999999948,-4.1081,-4.2943,False,False,-30.4787085,-3.8098385625,-22.7248592,-2.8406074,-3.8098385625,-2.8406074,4.0012104,4.0012104,0.05471388499999996,0,False,4.25163948,5.27758451441745,24.9539315588426,90.73818036446924,90.0,90.0,559.8794953408834,
2.8783000000000003,2dm-4636,mp-625541,mp-625541,top-down,Sn3(HO2)2,H2 O4 Sn3,A2B3C4,H-O-Sn,3,mp-625541_top-down-relax,81,P-4,H|O|Sn,81,P-4,-4,tetragonal,spglib,P -4,2.8783000000000003,-0.6348,-3.5131,False,False,-97.97911934,-5.443284407777778,-80.51731459,-4.473184143888889,-5.443284407777778,-4.473184143888889,-0.0,-0.0,,0.05429617749999949,False,7.87620886,7.87620886,25.096753,90.0,90.0,90.0,1556.8686901986744,
0.0,2dm-4637,mp-32324,mp-32324,top-down,LiNiPO4,Li1 Ni1 O4 P1,ABCD4,Li-Ni-O-P,4,mp-32324_top-down-relax,51,Pmma,Li|Ni|O|P,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-81.08360808,-5.791686291428571,-68.65446915,-4.903890653571429,-5.791686291428571,-4.903890653571429,2.0008018,2.0008018,,0.4813224739285715,True,5.77169157,8.17198926,22.503776,90.0,90.0,90.0,1061.4176338235793,
2.7056999999999998,2dm-4638,mvc-2669,mvc-2669,top-down,Ta2Zn2CoO8,Co1 O8 Ta2 Zn2,AB2C2D8,Co-O-Ta-Zn,4,mvc-2669_top-down-relax,13,P2/c,Co|O|Ta|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.7056999999999998,-0.0068,-2.7125,False,False,-195.41172513,-7.515835581923077,-168.79861168,-6.492254295384615,-7.515835581923077,-6.492254295384615,6.0017432,6.0017432,0.12104597576923126,0.10125915538461605,True,5.294791517907248,6.009690004811069,28.437725,90.0,90.0,90.00140426077866,904.8899921495047,
1.5410999999999997,2dm-4639,mp-775464,mp-775464,top-down,V3Fe3(TeO8)2,Fe3 O16 Te2 V3,A2B3C3D16,Fe-O-Te-V,4,mp-775464_top-down-relax,1,P1,Fe|O|Te|V,1,P1,1,triclinic,spglib,P 1,1.5410999999999997,-1.5051,-3.0462,False,False,-158.31754556,-6.596564398333334,-133.97932708,-5.582471961666666,-6.596564398333334,-5.582471961666666,15.0041617,15.0041617,0.050543102500000714,0.14096939347221848,True,5.882927816337909,5.963344166130534,28.48139229554643,91.01391020974722,89.65482140500247,60.27660770871175,867.4569379381143,
0.0,2dm-4640,mp-570875,mp-570875,top-down,Ga2Os,Ga2 Os1,AB2,Ga-Os,2,mp-570875_top-down-relax,21,C222,Ga|Os,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,True,-13.8189681,-4.6063227,-6.73468818,-2.24489606,-4.6063227,-2.24489606,1.73e-05,1.73e-05,,1.3902283716666677,False,5.428211860000002,4.1484748776408065,21.36463,90.0,90.0,130.86218311751776,363.85334896416117,
2.2875,2dm-4641,mp-556569,mp-556569,top-down,SrTa2Bi2O9,Bi2 O9 Sr1 Ta2,AB2C2D9,Bi-O-Sr-Ta,4,mp-556569_top-down-relax,26,Pmc2_1,Bi|O|Sr|Ta,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,2.2875,0.4111,-1.8764,False,False,-219.84510869,-7.851611024642857,-195.83520051,-6.994114303928571,-7.851611024642857,-6.994114303928571,0.0,0.0,0.03371972642857202,0.10050647178571737,False,5.59490163,5.55540587,33.498222,90.0,90.0,90.0,1041.1900397660906,
0.15880000000000027,2dm-4642,mvc-10566,mvc-10566,top-down,MgMn4O9,Mg1 Mn4 O9,AB4C9,Mg-Mn-O,3,mvc-10566_top-down-relax,85,P4/n,Mg|Mn|O,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,0.15880000000000027,-4.491,-4.6498,False,False,-184.24828458,-6.580295877857142,-150.38798088,-5.370999317142856,-6.580295877857142,-5.370999317142856,23.9991421,23.9991421,0.12877082321428635,0.40871067508928594,True,8.510018020114629,8.510125840004845,25.605327,90.0,90.0,89.99964148211431,1854.3716892062266,
0.3247,2dm-4643,mp-779999,mp-779999,top-down,Li4V(TeO4)3,Li4 O12 Te3 V1,AB3C4D12,Li-O-Te-V,4,mp-779999_top-down-relax,3,P2,Li|O|Te|V,3,P2,2,monoclinic,spglib,P 2y,0.3247,-1.6559,-1.9806,False,False,-110.33518762,-5.516759381,-98.39813638,-4.9199068189999995,-5.516759381,-4.9199068189999995,1.0407463,1.0407463,0.2346513435000004,0.22661722821874797,True,4.984304784761151,5.051409095996169,28.127374,90.0,90.0,92.84778632251847,707.309769302743,
1.5981,2dm-4644,mp-32449,mp-32449,top-down,VH2O3,H2 O3 V1,AB2C3,H-O-V,3,mp-32449_top-down-relax,13,P2/c,H|O|V,13,P2/c,2/m,monoclinic,spglib,-P 2yc,1.5981,-2.8596,-4.4577,False,False,-75.36433147,-6.280360955833333,-67.94016566,-5.661680471666667,-6.280360955833333,-5.661680471666667,2.0066413,2.0066413,0.11469877833333353,0.08782835458333249,True,3.72191188,6.1557563013347245,23.449991259674047,90.49277293308548,90.0,90.0,537.2471591994879,
1.9842999999999997,2dm-4645,mp-766275,mp-766275,top-down,Ca2Bi10O17,Bi10 Ca2 O17,A2B10C17,Bi-Ca-O,3,mp-766275_top-down-relax,8,Cm,Bi|Ca|O,8,Cm,m,monoclinic,spglib,C -2y,1.9842999999999997,0.564,-1.4203,False,False,-167.52879167,-5.776854885172414,-138.83076072,-4.7872676110344825,-5.776854885172414,-4.7872676110344825,-0.0,-0.0,0.03862082620689655,0.08143134784482609,False,7.91809354777065,7.9180931533722445,27.300218,90.0,90.0,119.69587142516944,1486.828168072567,
1.4799000000000002,2dm-4646,mp-9510,mp-9510,top-down,Tl2PAuS4,Au1 P1 S4 Tl2,ABC2D4,Au-P-S-Tl,4,mp-9510_top-down-relax,11,P2_1/m,Au|P|S|Tl,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.4799000000000002,-0.8552,-2.3351,False,False,-64.98821058,-4.06176316125,-52.65790819,-3.291119261875,-4.06176316125,-3.291119261875,-0.0,-0.0,,0.008455488281250645,False,6.35532107,6.75589729,29.131962,90.0,90.0,90.0,1250.806902182825,
3.0542000000000002,2dm-4647,mp-690727,mp-690727,top-down,H2PbO2,H2 O2 Pb1,AB2C2,H-O-Pb,3,mp-690727_top-down-relax,31,Pmn2_1,H|O|Pb,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,3.0542000000000002,-0.9826,-4.0368,False,False,-50.13677001,-5.013677001,-43.69885245,-4.369885245,-5.013677001,-4.369885245,0.0,0.0,0.08341900950000003,0.14519104350000056,False,3.7226699,8.61394768,21.45804114,90.0,90.0,90.0,688.0925107071429,
0.0,2dm-4648,mp-755392,mp-755392,top-down,LiSnPO4,Li1 O4 P1 Sn1,ABCD4,Li-O-P-Sn,4,mp-755392_top-down-relax,7,Pc,Li|O|P|Sn,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-83.12086546,-5.937204675714286,-72.33529046,-5.166806461428571,-5.937204675714286,-5.166806461428571,0.4888877,0.4888877,0.6251159853571426,0.5854284513095225,False,5.726469366586146,9.648846122855677,26.26993185,90.0,90.0,90.36125008912502,1451.4852807296263,
0.0,2dm-4649,mp-763006,mp-763006,top-down,LiMnF4,F4 Li1 Mn1,ABC4,F-Li-Mn,3,mp-763006_top-down-relax,51,Pmma,F|Li|Mn,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,False,-63.63022667,-5.302518889166667,-49.87406519,-4.156172099166667,-5.302518889166667,-4.156172099166667,8.0121134,8.0121134,0.12320590833333345,0.15916613083333253,True,3.92930745,8.25825091,25.474924,90.0,90.0,90.0,826.6410777177887,
4.4814,2dm-4650,mp-721216,mp-721216,top-down,Al2Si2H4O9,Al2 H4 O9 Si2,A2B2C4D9,Al-H-O-Si,4,mp-721216_top-down-relax,1,P1,Al|H|O|Si,1,P1,1,triclinic,spglib,P 1,4.4814,-0.0213,-4.5027,False,False,-114.23488419,-6.71969907,-109.39421238,-6.434953669411764,-6.71969907,-6.434953669411764,-0.0,-0.0,0.04843190000000064,0.0363837177941182,False,5.185668984188219,5.172749690203438,25.319905,90.0,90.0,119.95382230206532,588.4652942486994,
0.7963,2dm-4651,mvc-9246,mvc-9246,top-down,Mo3O7,Mo3 O7,A3B7,Mo-O,2,mvc-9246_top-down-relax,31,Pmn2_1,Mo|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.7963,-2.8821,-3.6784,True,False,-140.32585155,-7.016292577500001,-120.51035485,-6.0255177425,-7.016292577500001,-6.0255177425,8.0021255,8.0021255,,0.24740674482142921,True,5.59863736,11.44260934,24.594924,90.0,90.0,90.0,1575.6251117212346,
0.43230000000000013,2dm-4652,mp-570506,mp-570506,top-down,ZrI2,I2 Zr1,AB2,I-Zr,2,mp-570506_top-down-relax,11,P2_1/m,I|Zr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.43230000000000013,-0.942,-1.3743,False,False,-28.53016362,-4.75502727,-23.74771163,-3.9579519383333337,-4.75502727,-3.9579519383333337,-0.0,-0.0,0.07794358999999984,0.0018379333333333747,False,3.76320345,6.886002796494601,24.58976838777305,90.1707742988866,90.0,90.0,637.2023986516198,
1.7118000000000002,2dm-4653,mp-550820,mp-550820,top-down,SmZnPO,O1 P1 Sm1 Zn1,ABCD,O-P-Sm-Zn,4,mp-550820_top-down-relax,164,P-3m1,O|P|Sm|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.7118000000000002,0.4262,-1.2856,True,False,-46.76664211,-5.84583026375,-38.19169182,-4.7739614775,-5.84583026375,-4.7739614775,0.0,0.0,0.12316241874999978,0,False,3.95266763,3.9526669925318574,28.465078,90.0,90.0,60.00000295032692,385.1443640274466,
0.0,2dm-4654,mp-644389,mp-644389,top-down,Li2H2Pd,H2 Li2 Pd1,AB2C2,H-Li-Pd,3,mp-644389_top-down-relax,123,P4/mmm,H|Li|Pd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-17.57055287,-3.514110574,-14.47991451,-2.895982902,-3.514110574,-2.895982902,-1.93e-05,-1.93e-05,0.10942313400000003,0.05117306599999871,False,3.06482101,3.06482101,23.384594,90.0,90.0,90.0,219.65448053884933,
2.0871000000000004,2dm-4655,mp-764204,mp-764204,top-down,LiV2OF7,F7 Li1 O1 V2,ABC2D7,F-Li-O-V,4,mp-764204_top-down-relax,8,Cm,F|Li|O|V,8,Cm,m,monoclinic,spglib,C -2y,2.0871000000000004,-4.2176,-6.3047,False,False,-63.02846686,-5.729860623636363,-51.02491799,-4.638628908181818,-5.729860623636363,-4.638628908181818,1.9995167,1.9995167,0.1073911681818176,0.10519313471590408,True,5.809769990260907,5.811076642127498,22.938109,90.0,90.0,117.33938417842451,687.9132497468809,
3.1451,2dm-4656,mp-753942,mp-753942,top-down,BaY3Br11,Ba1 Br11 Y3,AB3C11,Ba-Br-Y,3,mp-753942_top-down-relax,51,Pmma,Ba|Br|Y,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,3.1451,-1.5021,-4.6472,False,False,-134.22518741,-4.474172913666666,-115.3407994,-3.844693313333333,-4.474172913666666,-3.844693313333333,-0.0,-0.0,0.06621844566666724,0.12450707791666638,False,5.55434252,10.75285304,63.001127,90.0,90.0,90.0,3762.7441277446605,
0.0,2dm-4657,mvc-16026,mvc-16026,top-down,Ca(TiS2)8,Ca1 S16 Ti8,AB8C16,Ca-S-Ti,3,mvc-16026_top-down-relax,164,P-3m1,Ca|S|Ti,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-165.98333952,-6.6393335808,-149.74679753,-5.989871901200001,-6.6393335808,-5.989871901200001,-9.2e-05,-9.2e-05,0.04075700599999976,0,False,6.8277288,6.827728531856226,29.850033,90.0,90.0,119.99999645422214,1205.1135529202331,
3.9134,2dm-4658,mp-626643,mp-626643,top-down,Ca(HO)2,Ca1 H2 O2,AB2C2,Ca-H-O,3,mp-626643_top-down-relax,156,P3m1,Ca|H|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",3.9134,-1.0279,-4.9413,True,False,-27.15769946,-5.431539892,-24.73264945,-4.94652989,-5.431539892,-4.94652989,-0.0,-0.0,0.04729884200000001,0.19448406000000062,False,3.8465121,3.846512044085738,22.885454,90.0,90.0,120.00000048085874,293.24077694784916,
0.5552000000000001,2dm-4659,mp-558068,mp-558068,top-down,Tl(MoO3)3,Mo3 O9 Tl1,AB3C9,Mo-O-Tl,3,mp-558068_top-down-relax,10,P2/m,Mo|O|Tl,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.5552000000000001,-2.0606,-2.6158,True,False,-174.66301421,-6.717808238846154,-149.7949076,-5.7613426,-6.717808238846154,-5.7613426,-0.0176635,-0.0176635,0.07343128807692345,0.05881161752746955,True,6.491636566051685,7.88080798,28.195889304565423,90.0,89.42099795280414,90.0,1442.4094696026025,
0.18120000000000003,2dm-4660,mvc-14624,mvc-14624,top-down,MoN,Mo1 N1,AB,Mo-N,2,mvc-14624_top-down-relax,12,C2/m,Mo|N,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.18120000000000003,-1.8312,-2.0124,True,True,-38.74351215,-9.6858780375,-34.56375908,-8.64093977,-9.6858780375,-8.64093977,-5e-07,-5e-07,0.1101840350000014,0.26984545687500017,False,2.8266563069251567,2.8260519400127797,23.701245769447,89.47092399766318,89.46990778660832,89.32241977597404,189.30290469326604,
0.9339000000000004,2dm-4661,mvc-16056,mvc-16056,top-down,V4ZnO10,O10 V4 Zn1,AB4C10,O-V-Zn,3,mvc-16056_top-down-relax,25,Pmm2,O|V|Zn,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.9339000000000004,-4.4658,-5.3997,False,False,-105.68769908,-7.045846605333334,-88.66567643,-5.911045095333334,-7.045846605333334,-5.911045095333334,2.0012144,2.0012144,,0.17122308516666251,True,3.694728634003886,11.43806431304107,23.47403967177202,89.997894904796,89.99546757626439,89.99788036561552,992.0256757331557,
3.5204000000000004,2dm-4662,mp-559469,mp-559469,top-down,CaH6C2O7,C2 Ca1 H6 O7,AB2C6D7,C-Ca-H-O,4,mp-559469_top-down-relax,2,P-1,C|Ca|H|O,2,P-1,-1,triclinic,spglib,-P 1,3.5204000000000004,-1.0606,-4.581,False,False,-193.89859434,-6.059331073125,-183.55929457,-5.7362279553125,-6.059331073125,-5.7362279553125,-0.0,-0.0,0.0742034834375005,0.08014872281250085,False,6.193821775381677,8.380307319636135,26.27076008904133,94.09778289525286,88.6696542842249,111.6803554837319,1263.9036427767408,
3.6967,2dm-4663,mp-9657,mp-9657,top-down,LiAsO3,As1 Li1 O3,ABC3,As-Li-O,3,mp-9657_top-down-relax,162,P-31m,As|Li|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,3.6967,-0.9052,-4.6019,False,False,-58.05781339,-5.805781339,-53.04710521,-5.304710521,-5.805781339,-5.304710521,0.0,0.0,0.1104515630000007,0.01109890099999955,False,4.913540130000001,4.913539476415258,22.5514498,90.0,90.0,60.00000247037898,471.5134295975786,
1.4586000000000001,2dm-4664,mp-542180,mp-542180,top-down,Th(TeI)2,I2 Te2 Th1,AB2C2,I-Te-Th,3,mp-542180_top-down-relax,12,C2/m,I|Te|Th,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.4586000000000001,-1.4032,-2.8618,False,False,-43.66309839,-4.366309839,-37.10727634,-3.710727634,-4.366309839,-3.710727634,-0.0,-0.0,0.09598481399999992,0,False,7.74052397,8.137002921243003,24.98177,90.0,90.0,61.59915212614492,1384.0881958990171,
0.0,2dm-4665,mp-9378,mp-9378,top-down,Na(SnAs)2,As2 Na1 Sn2,AB2C2,As-Na-Sn,3,mp-9378_top-down-relax,164,P-3m1,As|Na|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-19.17322695,-3.83464539,-12.4101966,-2.48203932,-3.83464539,-2.48203932,0.1681256,0.1681256,,0.11000841131250017,False,4.12938057,4.12938053674409,26.883159,90.0,90.0,59.999999813701045,396.9910793412445,
5.5657000000000005,2dm-4666,mp-628726,mp-628726,top-down,Sr(AlCl4)2,Al2 Cl8 Sr1,AB2C8,Al-Cl-Sr,3,mp-628726_top-down-relax,13,P2/c,Al|Cl|Sr,13,P2/c,2/m,monoclinic,spglib,-P 2yc,5.5657000000000005,-0.5047,-6.0704,True,False,-87.81038839,-3.9913812904545454,-78.75625873,-3.579829942272727,-3.9913812904545454,-3.579829942272727,-0.0,-0.0,0.054310885000000475,0.011874798409090559,False,6.96611753,12.5705162,24.953086,90.0,90.0,90.0,2185.0841807875327,
0.0,2dm-4667,mvc-11394,mvc-11394,top-down,MgCr2O5,Cr2 Mg1 O5,AB2C5,Cr-Mg-O,3,mvc-11394_top-down-relax,59,Pmmn,Cr|Mg|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-105.86351554,-6.61646972125,-87.85263057,-5.490789410625,-6.61646972125,-5.490789410625,8.0026193,8.0026193,,0.49909502156249985,True,3.8398972,11.33033803,24.227009,90.0,90.0,90.0,1054.052554854566,
0.7240000000000002,2dm-4668,mp-567817,mp-567817,top-down,HfGeTe4,Ge1 Hf1 Te4,ABC4,Ge-Hf-Te,3,mp-567817_top-down-relax,31,Pmn2_1,Ge|Hf|Te,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.7240000000000002,-1.0695,-1.7935,False,False,-59.75510947,-4.979592455833333,-48.02812226,-4.002343521666667,-4.979592455833333,-4.002343521666667,-0.0,-0.0,0.09398905583333317,0,False,4.00514965,11.05880647,27.550994,90.0,90.0,90.0,1220.2934438902519,
2.3038,2dm-4669,mp-643754,mp-643754,top-down,HgH2NCl,Cl1 H2 Hg1 N1,ABCD2,Cl-H-Hg-N,4,mp-643754_top-down-relax,51,Pmma,Cl|H|Hg|N,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.3038,-2.0999,-4.4037,True,False,-37.16993027,-3.716993027,-32.66619611,-3.2666196110000003,-3.716993027,-3.2666196110000003,0.0,0.0,0.1158351359999994,0.16708181426200053,False,4.31214575,6.71010882,23.93919038,90.0,90.0,90.0,692.6796891628314,
0.0,2dm-4670,mvc-285,mvc-285,top-down,Sr2Cu2BiO7,Bi1 Cu2 O7 Sr2,AB2C2D7,Bi-Cu-O-Sr,4,mvc-285_top-down-relax,26,Pmc2_1,Bi|Cu|O|Sr,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-131.09947423,-5.462478092916666,-103.69325634,-4.3205523475000005,-5.462478092916666,-4.3205523475000005,1.0391266,1.0391266,0.02344234458333272,0.15243549298611203,False,5.094512021173769,5.1399388898381115,30.300048455578477,89.99702399200572,89.99307576917602,90.00754465515065,793.4213130991219,
2.0979,2dm-4671,mp-504564,mp-504564,top-down,Si(PbS2)2,Pb2 S4 Si1,AB2C4,Pb-S-Si,3,mp-504564_top-down-relax,14,P2_1/c,Pb|S|Si,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.0979,-0.981,-3.0789,True,False,-133.71607429,-4.775574081785714,-115.01141405,-4.107550501785714,-4.775574081785714,-4.107550501785714,-0.0,-0.0,,0,False,6.7357773,17.93324444,23.544389,90.0,90.0,90.0,2844.028949130531,
5.4756,2dm-4672,mp-570782,mp-570782,top-down,MgCl2,Cl2 Mg1,AB2,Cl-Mg,2,mp-570782_top-down-relax,65,Cmmm,Cl|Mg,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,5.4756,-1.4747,-6.9503,True,False,-20.97281103,-3.495468505,-15.92181009,-2.653635015,-3.495468505,-2.653635015,0.0,0.0,0.04522109666666685,0.12620942833333393,False,7.0467734182788915,7.089255573313288,23.447315564834213,90.0162994686263,90.03551337948971,64.83186721842289,1060.1398133767907,
1.5390000000000001,2dm-4673,mvc-8402,mvc-8402,top-down,MgGe2WO6,Ge2 Mg1 O6 W1,ABC2D6,Ge-Mg-O-W,4,mvc-8402_top-down-relax,14,P2_1/c,Ge|Mg|O|W,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.5390000000000001,-0.8885,-2.4275,False,False,-263.12126437,-6.57803160925,-220.05890527,-5.50147263175,-6.57803160925,-5.50147263175,8.0202404,8.0202404,,0.12826034325000357,True,5.55599937,8.46828858,30.197588,90.0,90.0,90.0,1420.790657534728,
1.831,2dm-4674,mp-567949,mp-567949,top-down,Hg3AsSe4Br,As1 Br1 Hg3 Se4,ABC3D4,As-Br-Hg-Se,4,mp-567949_top-down-relax,156,P3m1,As|Br|Hg|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.831,-2.5639,-4.3949,True,False,-23.24897812,-2.583219791111111,-15.62507081,-1.7361189788888889,-2.583219791111111,-1.7361189788888889,-0.0,-0.0,0.14514228388888895,0.012259927083333011,False,7.69277791,7.692777814760485,23.287556,90.0,90.0,119.99999639892226,1193.495933115889,
1.3832,2dm-4675,mp-569454,mp-569454,top-down,CdHgAsBr,As1 Br1 Cd1 Hg1,ABCD,As-Br-Cd-Hg,4,mp-569454_top-down-relax,51,Pmma,As|Br|Cd|Hg,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,1.3832,-2.2,-3.5832,False,False,-35.74852151,-2.234282594375,-16.36469968,-1.02279373,-2.234282594375,-1.02279373,0.0,0.0,0.07224003999999984,0.007331766249999649,False,4.73040678,10.9840017,29.698516,90.0,90.0,90.0,1543.0991377089504,
0.0,2dm-4676,mvc-15968,mvc-15968,top-down,Se2Cl2O5,Cl2 O5 Se2,A2B2C5,Cl-O-Se,3,mvc-15968_top-down-relax,123,P4/mmm,Cl|O|Se,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-34.41579918,-3.823977686666667,-30.36624962,-3.374027735555556,-3.823977686666667,-3.374027735555556,0.0002316,0.0002316,,0.5292485855416666,False,3.68454046,3.68454046,28.317362,90.0,90.0,90.0,384.43193046529416,
2.8669,2dm-4677,mp-6684,mp-6684,top-down,NaCdPO4,Cd1 Na1 O4 P1,ABCD4,Cd-Na-O-P,4,mp-6684_top-down-relax,11,P2_1/m,Cd|Na|O|P,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.8669,-2.3131,-5.18,False,False,-80.68330578,-5.76309327,-67.97146949,-4.855104963571429,-5.76309327,-4.855104963571429,0.0,0.0,,0.12782403544642928,False,5.50681469,6.50638312,24.727671,90.0,90.0,90.0,885.9787563606558,
3.408,2dm-4678,mp-762810,mp-762810,top-down,Li2Fe2Si2O7,Fe2 Li2 O7 Si2,A2B2C2D7,Fe-Li-O-Si,4,mp-762810_top-down-relax,2,P-1,Fe|Li|O|Si,2,P-1,-1,triclinic,spglib,-P 1,3.408,-0.3839,-3.7919,True,False,-89.0341729,-6.848782530769231,-78.09908925,-6.007622250000001,-6.848782530769231,-6.007622250000001,7.9999992,7.9999992,0.02777373076923073,0.08873434846153572,True,5.357289091864469,5.36289142537588,24.630837,90.0,90.0,60.05578445827177,613.1937798002256,
3.9104,2dm-4679,mp-763101,mp-763101,top-down,LiMnF3,F3 Li1 Mn1,ABC3,F-Li-Mn,3,mp-763101_top-down-relax,162,P-31m,F|Li|Mn,162,P-31m,-3m,trigonal,spglib,-P 3 2,3.9104,-0.7295,-4.6399,False,False,-57.01690739,-5.701690739,-45.17090919,-4.517090919,-5.701690739,-4.517090919,9.9974458,9.9974458,0.0470504079999996,0.09266457900000002,True,5.457595050446738,5.457259677591508,23.503823,90.0,90.0,120.00267650256653,606.2243183457249,
0.0,2dm-4680,mp-755255,mp-755255,top-down,Cu3OF5,Cu3 F5 O1,AB3C5,Cu-F-O,3,mp-755255_top-down-relax,4,P2_1,Cu|F|O,4,P2_1,2,monoclinic,spglib,P 2yb,0.0,,,False,True,-75.54729954,-4.197072196666666,-45.94413413,-2.552451896111111,-4.197072196666666,-2.552451896111111,3.0761468,3.0761468,0.07625922722222223,0.05845004746527849,False,4.3977299,5.263837127811719,27.0037478239064,89.47800441373347,90.0,90.0,625.0820317050651,
0.0,2dm-4681,mp-975653,mp-975653,top-down,PrS3,Pr1 S3,AB3,Pr-S,2,mp-975653_top-down-relax,191,P6/mmm,Pr|S,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-19.30333434,-4.825833585,-17.54709104,-4.38677276,-4.825833585,-4.38677276,6e-07,6e-07,0.5182186237499993,0.6055224427343742,False,5.61749447,5.617494440770041,19.93380323,90.0,90.0,120.00000023101343,544.7611179960252,
1.0440999999999998,2dm-4682,mp-569766,mp-569766,top-down,TeI,I1 Te1,AB,I-Te,2,mp-569766_top-down-relax,12,C2/m,I|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.0440999999999998,-1.9087,-2.9528,False,False,-19.27501173,-2.40937646625,-16.06829318,-2.0085366475,-2.40937646625,-2.0085366475,-0.0,-0.0,0.09568563375000005,0.004039204821428388,False,4.217653723135928,9.63709010077117,26.02587771656361,86.13821363304633,90.01910533898648,102.61134426566638,1029.8672240438884,
0.6372,2dm-4683,mp-996987,mp-996987,top-down,LiCuO2,Cu1 Li1 O2,ABC2,Cu-Li-O,3,mp-996987_top-down-relax,10,P2/m,Cu|Li|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.6372,-3.9333,-4.5705,False,False,-20.00595822,-5.001489555,-14.92273925,-3.7306848125,-5.001489555,-3.7306848125,1.17e-05,1.17e-05,0.16111527625000033,0.07318165249999975,False,2.68813443,5.379771078898981,17.291106239850826,84.00182118142932,90.0,90.0,248.68715736205914,
1.3655,2dm-4684,mp-9797,mp-9797,top-down,K(SbSe2)2,K1 Sb2 Se4,AB2C4,K-Sb-Se,3,mp-9797_top-down-relax,2,P-1,K|Sb|Se,2,P-1,-1,triclinic,spglib,-P 1,1.3655,-0.8916,-2.2571,False,False,-52.8130403,-3.7723600214285713,-45.8420677,-3.2744334071428574,-3.7723600214285713,-3.2744334071428574,0.0,0.0,0.11387027285714257,0.05399404724330381,False,6.192912525751355,6.794780222254657,29.568789529357677,92.47461498260301,87.73340946346238,106.36764423860114,1192.2143223316639,
0.40520000000000067,2dm-4685,mvc-10495,mvc-10495,top-down,Cr4O9,Cr4 O9,A4B9,Cr-O,2,mvc-10495_top-down-relax,85,P4/n,Cr|O,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,0.40520000000000067,-4.6522,-5.0574,False,False,-181.81554385,-6.992905532692308,-152.98915678,-5.8841983376923075,-6.992905532692308,-5.8841983376923075,11.9997919,11.9997919,0.06465003576923145,0.20285338163461475,True,8.307835210935869,8.307629994927478,24.343233,90.0,90.0,89.99570526716157,1680.1314987629714,
0.0,2dm-4686,mvc-12859,mvc-12859,top-down,ZnCo2S5,Co2 S5 Zn1,AB2C5,Co-S-Zn,3,mvc-12859_top-down-relax,59,Pmmn,Co|S|Zn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-74.52275623,-4.657672264375,-61.21149372,-3.8257183575,-4.657672264375,-3.8257183575,-7.96e-05,-7.96e-05,,0.31922961562499985,False,3.78460154,13.148025198723994,23.408465015444015,90.0971258237066,90.0,90.0,1164.8043980042312,
1.6339000000000006,2dm-4687,mp-764309,mp-764309,top-down,VOF,F1 O1 V1,ABC,F-O-V,3,mp-764309_top-down-relax,59,Pmmn,F|O|V,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.6339000000000006,-2.941,-4.5749,False,False,-43.01267401,-7.168779001666667,-35.78963311,-5.964938851666666,-7.168779001666667,-5.964938851666666,4.0051641,4.0051641,0.06232722333333385,0.030034431666667416,True,3.13731754,3.85664914,24.416017,90.0,90.0,90.0,295.4224032381108,
0.0,2dm-4688,mp-676325,mp-676325,top-down,NbBi7O13,Bi7 Nb1 O13,AB7C13,Bi-Nb-O,3,mp-676325_top-down-relax,1,P1,Bi|Nb|O,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-127.35146318,-6.06435538952381,-107.70667181,-5.128889133809524,-6.06435538952381,-5.128889133809524,0.1124084,0.1124084,0.13786835523809415,0.242051118809524,False,3.759393794422588,3.9347328667848975,60.856818,90.0,90.0,91.40800402601771,899.9350491753152,
0.0,2dm-4689,mvc-15370,mvc-15370,top-down,YTiF5,F5 Ti1 Y1,ABC5,F-Ti-Y,3,mvc-15370_top-down-relax,47,Pmmm,F|Ti|Y,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-43.88815673,-6.269736675714285,-35.63733308,-5.091047582857143,-6.269736675714285,-5.091047582857143,2.0061285,2.0061285,0.4993462442857144,0.7456297207539677,False,4.40646941,8.45945417,23.43752527,90.0,90.0,90.0,873.6648331931166,
0.0,2dm-4690,mp-557805,mp-557805,top-down,MnBiS2Br,Bi1 Br1 Mn1 S2,ABCD2,Bi-Br-Mn-S,4,mp-557805_top-down-relax,10,P2/m,Bi|Br|Mn|S,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-49.8463156,-4.9846315599999995,-39.90098904,-3.990098904,-4.9846315599999995,-3.990098904,10.0042939,10.0042939,0.2584558450000003,0.17626819299999763,False,3.81594285,10.361633791445993,23.081887625267743,90.71301685614576,90.0,90.0,912.573374954526,
2.538,2dm-4691,mp-756168,mp-756168,top-down,Li2Nb4O11,Li2 Nb4 O11,A2B4C11,Li-Nb-O,3,mp-756168_top-down-relax,12,C2/m,Li|Nb|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.538,-2.2311,-4.7691,False,False,-140.1982328,-8.246954870588235,-126.49763786,-7.4410375211764705,-8.246954870588235,-7.4410375211764705,-0.0,-0.0,0.03865577705882384,0.06828755882352944,False,3.80912062,8.434378951813207,25.788524821385472,88.80662265647968,90.0000000444351,76.94953727474586,806.9386367577353,
0.0,2dm-4692,mp-29607,mp-29607,top-down,Ag(TeMo)6,Ag1 Mo6 Te6,AB6C6,Ag-Mo-Te,3,mp-29607_top-down-relax,12,C2/m,Ag|Mo|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-89.53808152,-6.887544732307693,-72.2900081,-5.560769853846153,-6.887544732307693,-5.560769853846153,1.9e-06,1.9e-06,,0,False,4.61385521,9.431845194849798,26.56725503252899,90.12012044625095,90.0,104.15755890564834,1121.0136540988915,
0.0,2dm-4693,mp-765922,mp-765922,top-down,FeCo3O8,Co3 Fe1 O8,AB3C8,Co-Fe-O,3,mp-765922_top-down-relax,164,P-3m1,Co|Fe|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-69.26270659,-5.771892215833333,-56.34975015,-4.6958125125,-5.771892215833333,-4.6958125125,6.9657287,6.9657287,0.05606599083333297,0.0827740232812495,True,5.7469975,5.746998151611349,22.05253452,90.0,90.0,59.99999810979421,630.7702468485039,
0.0,2dm-4694,mvc-8358,mvc-8358,top-down,MgMo2O5,Mg1 Mo2 O5,AB2C5,Mg-Mo-O,3,mvc-8358_top-down-relax,59,Pmmn,Mg|Mo|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-102.03717919,-6.377323699375,-85.39968937,-5.337480585625,-6.377323699375,-5.337480585625,6.6828648,6.6828648,0.4136216993749997,0.6808595606249987,True,3.80720501,12.06157074,25.93351621,90.0,90.0,90.0,1190.8896926475152,
0.0,2dm-4695,mp-540884,mp-540884,top-down,YCl,Cl1 Y1,AB,Cl-Y,2,mp-540884_top-down-relax,164,P-3m1,Cl|Y,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-22.58609923,-5.6465248075,-18.6810208,-4.6702552,-5.6465248075,-4.6702552,1.5700064,1.5700064,0.054451730000000254,0.05100704041666759,False,3.73008288,3.7300827914043704,26.2419972,90.0,90.0,59.99999921430167,316.20189335126025,
0.706,2dm-4696,mp-8612,mp-8612,top-down,Sb2TeSe2,Sb2 Se2 Te1,AB2C2,Sb-Se-Te,3,mp-8612_top-down-relax,156,P3m1,Sb|Se|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.706,-0.857,-1.563,False,False,-19.4421541,-3.88843082,-17.4897038,-3.49794076,-3.88843082,-3.49794076,-0.0,-0.0,0.07854168000000028,0.34132204533333343,False,4.14429494,4.144295303609294,27.12030443,90.0,90.0,59.999994920334075,403.39129210726077,
0.5896000000000001,2dm-4697,mp-556231,mp-556231,top-down,In2GaBiS6,Bi1 Ga1 In2 S6,ABC2D6,Bi-Ga-In-S,4,mp-556231_top-down-relax,11,P2_1/m,Bi|Ga|In|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.5896000000000001,-1.1216,-1.7112,False,False,-83.14726195,-4.1573630975,-65.1622009,-3.258110045,-4.1573630975,-3.258110045,0.0,0.0,0.16065109700000013,0.09636430439584043,False,3.7958592,12.45744891,31.992303,90.0,90.0,90.0,1512.811139814065,
0.0,2dm-4698,mp-976249,mp-976249,top-down,NdS3,Nd1 S3,AB3,Nd-S,2,mp-976249_top-down-relax,191,P6/mmm,Nd|S,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-19.29732423,-4.8243310575,-17.47415882,-4.368539705,-4.8243310575,-4.368539705,3.6e-06,3.6e-06,0.5110079937499998,0.6047822777343743,False,5.58461173,5.584611412237591,19.95712964,90.0,90.0,119.99999657868037,539.0321497725716,
2.1510000000000002,2dm-4699,mp-5328,mp-5328,top-down,CdPS3,Cd1 P1 S3,ABC3,Cd-P-S,3,mp-5328_top-down-relax,162,P-31m,Cd|P|S,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.1510000000000002,-1.6696,-3.8206,False,False,-41.48701908,-4.1487019080000005,-36.41960829,-3.641960829,-4.1487019080000005,-3.641960829,0.0,0.0,0.06664590500000012,0.0027396650000000022,False,6.261838676519064,6.2618540597869226,23.42666663069888,89.99585686238102,89.99171370372504,60.00008654847218,795.5112389006405,
0.0,2dm-4700,mp-978525,mp-978525,top-down,Si3Mo,Mo1 Si3,AB3,Mo-Si,2,mp-978525_top-down-relax,191,P6/mmm,Mo|Si,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-24.27151645,-6.0678791125,-21.05784429,-5.2644610725,-6.0678791125,-5.2644610725,1.1786794,1.1786794,0.550986955,1.0860313949999991,False,4.94735971,4.947360223004999,20.04370041,90.0,90.0,119.99999663673748,424.8695142295481,
1.7199,2dm-4701,mp-989189,mp-989189,top-down,SbBrO,Br1 O1 Sb1,ABC,Br-O-Sb,3,mp-989189_top-down-relax,129,P4/nmm,Br|O|Sb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.7199,-1.3674,-3.0873,False,False,-27.51452029,-4.585753381666667,-25.12871344,-4.188118906666666,-4.585753381666667,-4.188118906666666,-0.0,-0.0,0.0526255950000003,0.03183319750000013,False,3.82735144,3.82735144,25.59694316,90.0,90.0,90.0,374.9598690742715,
1.9443000000000001,2dm-4702,mvc-15907,mvc-15907,top-down,WF5,F5 W1,AB5,F-W,2,mvc-15907_top-down-relax,47,Pmmm,F|W,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,1.9443000000000001,-5.1993,-7.1436,False,False,-29.9006107,-4.983435116666667,-23.65976365,-3.9432939416666666,-4.983435116666667,-3.9432939416666666,0.9976253,0.9976253,0.07036856500000033,0.3802194561111101,True,3.72688592,4.39074609,23.822026,90.0,90.0,90.0,389.819102064801,
2.1032,2dm-4703,mp-554921,mp-554921,top-down,Hg(BiS2)2,Bi2 Hg1 S4,AB2C4,Bi-Hg-S,3,mp-554921_top-down-relax,12,C2/m,Bi|Hg|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.1032,-1.0964,-3.1996,False,False,-26.25391512,-3.7505593028571425,-20.59052647,-2.9415037814285716,-3.7505593028571425,-2.9415037814285716,0.0,0.0,,0.04831914321428599,False,4.1336007100280225,7.442064022508586,24.208086,90.0,90.0,73.88280004618906,715.4318965282164,
4.0306999999999995,2dm-4704,mp-721727,mp-721727,top-down,NaBH8O7,B1 H8 Na1 O7,ABC7D8,B-H-Na-O,4,mp-721727_top-down-relax,2,P-1,B|H|Na|O,2,P-1,-1,triclinic,spglib,-P 1,4.0306999999999995,-0.3593,-4.39,True,,-179.93234372,-5.292127756470588,-169.54859006,-4.986723237058824,-5.292127756470588,-4.986723237058824,-0.0,-0.0,0.06576427588235312,0.04993881213235163,False,6.747533423881732,7.928648868879191,24.68949660195405,88.92905859458837,88.98082215715544,101.38995103763374,1294.3087284609423,
2.3251,2dm-4705,mp-742859,mp-742859,top-down,Fe3P2(HO)16,Fe3 H16 O16 P2,A2B3C16D16,Fe-H-O-P,4,mp-742859_top-down-relax,10,P2/m,Fe|H|O|P,10,P2/m,2/m,monoclinic,spglib,-P 2y,2.3251,-0.4683,-2.7934,False,False,-210.33726132,-5.684790846486487,-193.80146011,-5.23787730027027,-5.684790846486487,-5.23787730027027,11.9999083,11.9999083,0.06254825972972977,0.05041649729729514,True,4.7327600689697125,10.190883854402555,27.06716053,90.0,90.0,103.04016194426433,1271.8110024842251,
2.4819999999999998,2dm-4706,mp-569704,mp-569704,top-down,Tl2Ni(CN)4,C4 N4 Ni1 Tl2,AB2C4D4,C-N-Ni-Tl,4,mp-569704_top-down-relax,53,Pmna,C|N|Ni|Tl,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,2.4819999999999998,-2.054,-4.536,False,False,-155.20997155,-7.054998706818182,-139.74879495,-6.352217952272727,-7.054998706818182,-6.352217952272727,0.0,0.0,0.09498595136363708,0.17313391501818032,False,6.98790272,9.555564,24.742135,90.0,90.0,90.0,1652.1152813408098,
1.670700000000001,2dm-4707,mp-777080,mp-777080,top-down,VOF3,F3 O1 V1,ABC3,F-O-V,3,mp-777080_top-down-relax,2,P-1,F|O|V,2,P-1,-1,triclinic,spglib,-P 1,1.670700000000001,-6.5783,-8.249,False,False,-116.92050128,-5.846025064,-94.56366452,-4.7281832260000005,-5.846025064,-4.7281832260000005,-0.0,-0.0,,0.06463140949999957,True,5.320894177473737,10.282664155531927,23.368278757888888,89.83665028523488,89.91694701005777,90.22252606169421,1278.531681302658,
0.09560000000000013,2dm-4708,mp-6543,mp-6543,top-down,VAg(PSe3)2,Ag1 P2 Se6 V1,ABC2D6,Ag-P-Se-V,4,mp-6543_top-down-relax,5,C2,Ag|P|Se|V,5,C2,2,monoclinic,spglib,C 2y,0.09560000000000013,-2.5907,-2.6863,False,False,-46.2555964,-4.6255596400000005,-39.88334433,-3.988334433,-4.6255596400000005,-3.988334433,2.0013477,2.0013477,0.0724557650000004,0.012374335049996965,False,6.36676147,6.42180238590248,23.492781,90.0,90.0,60.28312192458135,834.2045062199405,
0.0,2dm-4709,mvc-6082,mvc-6082,top-down,Mg(AgO2)2,Ag2 Mg1 O4,AB2C4,Ag-Mg-O,3,mvc-6082_top-down-relax,51,Pmma,Ag|Mg|O,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-58.63584762,-4.18827483,-42.78958965,-3.056399260714286,-4.18827483,-3.056399260714286,0.1537291,0.1537291,0.3730963221428567,0.42392331422619023,False,3.05864104,9.65651994,24.24266387,90.0,90.0,90.0,716.0271549822371,
2.1839999999999997,2dm-4710,mvc-486,mvc-486,top-down,Nb2WO8,Nb2 O8 W1,AB2C8,Nb-O-W,3,mvc-486_top-down-relax,13,P2/c,Nb|O|W,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.1839999999999997,-3.1438,-5.3278,False,False,-181.21156994,-8.236889542727273,-162.96562762,-7.4075285281818175,-8.236889542727273,-7.4075285281818175,0.0,0.0,0.030442366363637063,0.20018751136363555,True,5.126666839225093,5.974356415081492,27.37537818258232,89.9896644423291,90.28217000073866,89.99867885723036,838.4575447866875,
0.07430000000000003,2dm-4711,mp-570512,mp-570512,top-down,LiWCl6,Cl6 Li1 W1,ABC6,Cl-Li-W,3,mp-570512_top-down-relax,143,P3,Cl|Li|W,143,P3,3,trigonal,spglib,P 3,0.07430000000000003,-3.7688,-3.8431,False,False,-137.94358687,-4.3107370896875,-120.71085062,-3.772214081875,-4.3107370896875,-3.772214081875,3.9986988,3.9986988,0.07544169093749975,0.0171868112500011,False,12.32210759,12.322108046254433,22.44977935,90.0,90.0,60.00000119749106,2951.9753242248094,
2.1852,2dm-4712,mp-29803,mp-29803,top-down,SiH,H1 Si1,AB,H-Si,2,mp-29803_top-down-relax,164,P-3m1,H|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.1852,-1.6942,-3.8794,False,False,-17.48675225,-4.3716880625,-17.3220407,-4.330510175,-4.3716880625,-4.330510175,-0.0,-0.0,0.03825411000000045,0.027474587812499784,False,3.89605202,3.8960523631316732,23.80094646,90.0,90.0,119.99999708661407,312.8775512742016,
4.3187,2dm-4713,mp-567279,mp-567279,top-down,ZnCl2,Cl2 Zn1,AB2,Cl-Zn,2,mp-567279_top-down-relax,115,P-4m2,Cl|Zn,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,4.3187,-1.7054,-6.0241,False,False,-8.37192011,-2.7906400366666664,-5.21903501,-1.7396783366666666,-2.7906400366666664,-1.7396783366666666,0.0,0.0,0.07769053666666692,0.007873636666666961,False,3.67151561,3.67151561,22.7501751,90.0,90.0,90.0,306.6729717469818,
0.0,2dm-4714,mp-601148,mp-601148,top-down,I,I1,A,I,1,mp-601148_top-down-relax,65,Cmmm,I,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,0.0,,,False,True,-1.40181387,-1.40181387,-0.97141328,-0.97141328,-1.40181387,-0.97141328,-1.01e-05,-1.01e-05,0.18820811000000004,0.11724537000000002,False,3.2440112772248426,3.2440113046631445,20.0,90.0,90.0,92.87324645259064,210.20759464842035,
0.7975000000000003,2dm-4715,mp-665,mp-665,top-down,SnSe2,Se2 Sn1,AB2,Se-Sn,2,mp-665_top-down-relax,164,P-3m1,Se|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.7975000000000003,-2.7371,-3.5346,False,False,-12.00893729,-4.0029790966666665,-9.14215318,-3.047384393333333,-4.0029790966666665,-3.047384393333333,-0.0,-0.0,0.09139978000000015,0,False,3.86639999,3.8664000892303596,23.192878,90.0,90.0,119.99999906545854,300.26094869737955,
2.0149,2dm-4716,mp-570964,mp-570964,top-down,ZnI2,I2 Zn1,AB2,I-Zn,2,mp-570964_top-down-relax,164,P-3m1,I|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.0149,-1.5486,-3.5635,False,False,-5.74619653,-1.9153988433333333,-2.60831184,-0.86943728,-1.9153988433333333,-0.86943728,0.0,0.0,0.07889393333333339,0.13880980979166657,False,4.07365676,4.07365723843005,23.259981,90.0,90.0,59.99999592705037,334.2788404153419,
3.8625000000000003,2dm-4717,mp-30031,mp-30031,top-down,CaI2,Ca1 I2,AB2,Ca-I,2,mp-30031_top-down-relax,164,P-3m1,Ca|I,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.8625000000000003,-0.5776,-4.4401,False,False,-9.95994261,-3.31998087,-7.7417968,-2.5805989333333335,-3.31998087,-2.5805989333333335,0.0,0.0,0.08259870999999963,0,False,4.4850484,4.485047815862076,23.529845,90.0,90.0,119.99999720804445,409.90566629107053,
0.0,2dm-4718,mvc-1112,mvc-1112,top-down,Ba2Co3O8,Ba2 Co3 O8,A2B3C8,Ba-Co-O,3,mvc-1112_top-down-relax,123,P4/mmm,Ba|Co|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-73.96415879,-5.689550676153846,-62.75555698,-4.827350536923077,-5.689550676153846,-4.827350536923077,10.5619394,10.5619394,,0.27523273749999966,True,3.840151300607534,3.840151309182078,28.441951,90.0,90.0,90.02404312628084,419.42664654932537,
4.9464,2dm-4719,mp-552120,mp-552120,top-down,YClO,Cl1 O1 Y1,ABC,Cl-O-Y,3,mp-552120_top-down-relax,164,P-3m1,Cl|O|Y,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",4.9464,0.0478,-4.8986,False,False,-45.05614491,-7.509357485,-40.79555468,-6.799259113333334,-7.509357485,-6.799259113333334,0.0,0.0,0.033952604999999636,0,False,3.80948898,3.8094887963014044,26.366313,90.0,90.0,59.99999840485142,331.3702003336234,
0.0,2dm-4720,mp-917215,mp-917215,top-down,LiFeAs,As1 Fe1 Li1,ABC,As-Fe-Li,3,mp-917215_top-down-relax,129,P4/nmm,As|Fe|Li,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-32.10597522,-5.350995869999999,-24.44613347,-4.074355578333333,-5.350995869999999,-4.074355578333333,-0.7165852,-0.7165852,0.14999477333333378,0.1050325066666673,False,3.75754555,3.75754555,24.043524,90.0,90.0,90.0,339.47408726973487,
0.0,2dm-4721,mp-753059,mp-753059,top-down,TiOF,F1 O1 Ti1,ABC,F-O-Ti,3,mp-753059_top-down-relax,59,Pmmn,F|O|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-47.57766124,-7.929610206666666,-41.26767494,-6.8779458233333335,-7.929610206666666,-6.8779458233333335,-2.89e-05,-2.89e-05,0.04785814333333338,0.07188892333333996,False,3.05108161,4.01594091,24.07683,90.0,90.0,90.0,295.012518158772,
0.8367000000000004,2dm-4722,mvc-13958,mvc-13958,top-down,SbF5,F5 Sb1,AB5,F-Sb,2,mvc-13958_top-down-relax,47,Pmmm,F|Sb,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.8367000000000004,-5.9811,-6.8178,False,False,-24.7023732,-4.1170622,-19.39756691,-3.232927818333333,-4.1170622,-3.232927818333333,-0.0,-0.0,0.05608545666666709,0.35102719874999977,False,3.72464536,4.53447245,23.53332752,90.0,90.0,90.0,397.4614701596548,
1.1005000000000003,2dm-4723,mp-989651,mp-989651,top-down,HfTeSe4,Hf1 Se4 Te1,ABC4,Hf-Se-Te,3,mp-989651_top-down-relax,10,P2/m,Hf|Se|Te,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.1005000000000003,-2.2365,-3.337,True,False,-31.01745457,-5.169575761666667,-27.83742933,-4.639571555,-5.169575761666667,-4.639571555,0.0,0.0,0.09435858166666655,0.01689975690104273,False,3.8537074,6.83812112,23.212728,90.0,90.0,90.0,611.7045464813981,
3.8135000000000003,2dm-4724,mp-625054,mp-625054,top-down,AlHO2,Al1 H1 O2,ABC2,Al-H-O,3,mp-625054_top-down-relax,31,Pmn2_1,Al|H|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,3.8135000000000003,0.7318,-3.0817,True,False,-52.07039246,-6.5087990575,-49.84332112,-6.23041514,-6.5087990575,-6.23041514,-0.0,-0.0,0.08634273250000035,0.04575816874999994,False,2.91217146,3.66189703,25.598377,90.0,90.0,90.0,272.9829359288652,
1.2210999999999994,2dm-4725,mp-545730,mp-545730,top-down,AgCNO,Ag1 C1 N1 O1,ABCD,Ag-C-N-O,4,mp-545730_top-down-relax,25,Pmm2,Ag|C|N|O,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,1.2210999999999994,-2.8389,-4.06,False,False,-23.56066313,-5.8901657825,-20.29050414,-5.072626035,-5.8901657825,-5.072626035,-0.0,-0.0,0.12474254249999994,0.8391385225300008,False,3.52285762,5.53214724,20.0,90.0,90.0,90.0,389.7793411879194,
0.0,2dm-4726,mp-33670,mp-33670,top-down,NbIrS4,Ir1 Nb1 S4,ABC4,Ir-Nb-S,3,mp-33670_top-down-relax,10,P2/m,Ir|Nb|S,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-39.08486344,-6.514143906666667,-35.22843989,-5.871406648333333,-6.514143906666667,-5.871406648333333,-0.0003891,-0.0003891,0.08900074166666716,0.10326663312500006,False,3.47840247,5.56118002,23.045767,90.0,90.0,90.0,445.7978311761143,
3.3364999999999996,2dm-4727,mp-672644,mp-672644,top-down,KNO3,K1 N1 O3,ABC3,K-N-O,3,mp-672644_top-down-relax,26,Pmc2_1,K|N|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,3.3364999999999996,-1.4537,-4.7902,False,False,-57.98210261,-5.7982102609999995,-50.60570144,-5.060570144,-5.7982102609999995,-5.060570144,0.0,0.0,0.07782818650000056,0.06782852650000049,False,5.27790683,6.40088835,24.16476094,90.0,90.0,90.0,816.3651831750992,
0.0,2dm-4728,mp-570122,mp-570122,top-down,Cr3Te4,Cr3 Te4,A3B4,Cr-Te,2,mp-570122_top-down-relax,164,P-3m1,Cr|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-42.39787118,-6.056838740000001,-33.3594352,-4.7656336,-6.056838740000001,-4.7656336,9.9999048,9.9999048,0.051498690000000735,0.06743428999999868,False,4.019856759945098,4.019856389691412,29.269663,90.0,90.0,120.02564780228313,409.5030786026388,
0.8261000000000003,2dm-4729,mvc-15892,mvc-15892,top-down,MoF5,F5 Mo1,AB5,F-Mo,2,mvc-15892_top-down-relax,47,Pmmm,F|Mo,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.8261000000000003,-6.0859,-6.912,False,False,-28.14266216,-4.690443693333333,-21.69111225,-3.615185375,-4.690443693333333,-3.615185375,1.0015891,1.0015891,0.006280489999999972,0.4269017316666668,True,3.71777759,4.39333349,23.786277,90.0,90.0,90.0,388.5116519564088,
2.9042999999999997,2dm-4730,mvc-12368,mvc-12368,top-down,CaTi2O5,Ca1 O5 Ti2,AB2C5,Ca-O-Ti,3,mvc-12368_top-down-relax,59,Pmmn,Ca|O|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.9042999999999997,-2.3858,-5.2901,False,False,-130.63412064,-8.16463254,-115.34891354,-7.20930709625,-8.16463254,-7.20930709625,0.0,0.0,,0.2682853189062495,False,3.98208587,10.10259897,21.08489992,90.0,90.0,90.0,848.2332230347112,
0.0,2dm-4731,mp-9429,mp-9429,top-down,USe3,Se3 U1,AB3,Se-U,2,mp-9429_top-down-relax,59,Pmmn,Se|U,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-50.89578895,-6.36197361875,-45.89220373,-5.73652546625,-6.36197361875,-5.73652546625,4.0094094,4.0094094,0.05866243375000035,0,False,4.02449044,5.71446967,26.301346,90.0,90.0,90.0,604.8738461154214,
2.3673,2dm-4732,mp-995147,mp-995147,top-down,PbBrCl,Br1 Cl1 Pb1,ABC,Br-Cl-Pb,3,mp-995147_top-down-relax,129,P4/nmm,Br|Cl|Pb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.3673,-1.9788,-4.3461,False,False,-19.67006697,-3.2783444950000002,-13.91663641,-2.3194394016666666,-3.2783444950000002,-2.3194394016666666,0.0,0.0,0.283043291666667,0.1598700566666662,False,5.99411529,5.99411529,15.52873284,90.0,90.0,90.0,557.938334923925,
1.0343999999999998,2dm-4733,mp-573376,mp-573376,top-down,Lu2CCl2,C1 Cl2 Lu2,AB2C2,C-Cl-Lu,3,mp-573376_top-down-relax,164,P-3m1,C|Cl|Lu,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.0343999999999998,-1.9251,-2.9595,False,False,-29.84973622,-5.969947244,-26.02510239,-5.205020478,-5.969947244,-5.205020478,0.0,0.0,0.04160790999999975,0,False,3.59142086,3.591420150624314,26.048794,90.0,90.0,60.00000267687276,290.9717195081792,
0.8354000000000004,2dm-4734,mp-550070,mp-550070,top-down,NbBr2O,Br2 Nb1 O1,ABC2,Br-Nb-O,3,mp-550070_top-down-relax,25,Pmm2,Br|Nb|O,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.8354000000000004,-2.9412,-3.7766,False,False,-48.92319107,-6.11539888375,-43.06634328,-5.38329291,-6.11539888375,-5.38329291,-0.0,-0.0,0.0627135562500003,0,False,3.931708350094571,7.051289701253178,24.214197,90.0,90.0,89.99931718486168,671.30506536471,
0.7427999999999999,2dm-4735,mp-996956,mp-996956,top-down,CuHO2,Cu1 H1 O2,ABC2,Cu-H-O,3,mp-996956_top-down-relax,31,Pmn2_1,Cu|H|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.7427999999999999,-4.0493,-4.7921,False,False,-39.81036545,-4.97629568125,-31.08453023,-3.88556627875,-4.97629568125,-3.88556627875,6.3e-06,6.3e-06,0.06174651750000004,0.02346772406250075,False,2.77007679,4.4113937,24.066595,90.0,90.0,90.0,294.09136739201165,
2.5942,2dm-4736,mp-541780,mp-541780,top-down,CoH2SeO4,Co1 H2 O4 Se1,ABC2D4,Co-H-O-Se,4,mp-541780_top-down-relax,7,Pc,Co|H|O|Se,7,Pc,m,monoclinic,spglib,P -2yc,2.5942,-1.129,-3.7232,False,False,-85.6301277,-5.35188298125,-77.06556894,-4.81659805875,-5.35188298125,-4.81659805875,5.9990733,5.9990733,0.035961675624999856,0.030142682083332595,True,4.77193389657833,5.687984409097874,23.957175,90.0,90.0,91.96437522963716,649.879931631798,
0.0,2dm-4737,mp-764225,mp-764225,top-down,LiCo5O5F,Co5 F1 Li1 O5,ABC5D5,Co-F-Li-O,4,mp-764225_top-down-relax,156,P3m1,Co|F|Li|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,,,,-52.45707301,-4.371422750833333,,-4.371422750833333,15.3660932,15.3660932,0.32562381750000036,,True,3.26025211,3.2602523203445246,35.00001053,90.0,90.0,119.99999796722989,322.18195532949954,
4.1101,2dm-4738,mp-776710,mp-776710,top-down,LiFeF4,F4 Fe1 Li1,ABC4,F-Fe-Li,3,mp-776710_top-down-relax,111,P-42m,F|Fe|Li,111,P-42m,-42m,tetragonal,spglib,P -4 2,4.1101,-4.1062,-8.2163,False,False,-30.00944314,-5.001573856666666,-22.65879857,-3.776466428333333,-5.001573856666666,-3.776466428333333,5.0050707,5.0050707,0.1564257833333338,0.14567362435185327,True,4.6093629,4.6093629,21.578295,90.0,90.0,90.0,458.4573396853682,
1.8949999999999996,2dm-4739,mvc-11545,mvc-11545,top-down,NiO2,Ni1 O2,AB2,Ni-O,2,mvc-11545_top-down-relax,164,P-3m1,Ni|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.8949999999999996,-4.7422,-6.6372,False,False,-13.73213354,-4.577377846666667,-9.53049042,-3.17683014,-4.577377846666667,-3.17683014,0.0,0.0,,0.08998653805555534,True,2.7948986,2.7948991901083775,21.900659,90.0,90.0,60.000006984376185,148.15627468888843,
0.0009000000000000119,2dm-4740,mp-675592,mp-675592,top-down,Ca(Bi2O3)2,Bi4 Ca1 O6,AB4C6,Bi-Ca-O,3,mp-675592_top-down-relax,8,Cm,Bi|Ca|O,8,Cm,m,monoclinic,spglib,C -2y,0.0009000000000000119,0.5693,0.5684,False,False,-185.77477349,-5.62953859060606,-151.46742733,-4.58992204030303,-5.62953859060606,-4.58992204030303,-0.0001248,-0.0001248,,0.14988515674242375,False,6.668937400511892,10.318561301916652,26.7141874086206,90.04934433856418,90.15269692665152,71.14631881922799,1739.6688362986336,
1.9038999999999997,2dm-4741,mp-6999,mp-6999,top-down,ScPS4,P1 S4 Sc1,ABC4,P-S-Sc,3,mp-6999_top-down-relax,2,P-1,P|S|Sc,2,P-1,-1,triclinic,spglib,-P 1,1.9038999999999997,-2.0973,-4.0012,False,False,-67.66593998,-5.638828331666667,-63.14877898,-5.262398248333334,-5.638828331666667,-5.262398248333334,-0.0,-0.0,0.06508438833333319,0,False,6.246678481066323,6.506212841215344,24.87913,90.0,90.0,80.91927320503038,998.4703642359094,
1.3489000000000004,2dm-4742,mp-697734,mp-697734,top-down,MoP4O13,Mo1 O13 P4,AB4C13,Mo-O-P,3,mp-697734_top-down-relax,1,P1,Mo|O|P,1,P1,1,triclinic,spglib,P 1,1.3489000000000004,-5.6476,-6.9965,False,False,-125.96014184,-6.997785657777778,-116.47228673,-6.470682596111111,-6.997785657777778,-6.470682596111111,-0.0,-0.0,0.04508522833333384,0.07706231097222105,True,5.103988783893931,7.918640145272332,25.485941823510334,89.93333165209374,90.03228858232893,81.77704001802492,1019.4654216829567,
4.2021999999999995,2dm-4743,mp-638765,mp-638765,top-down,Al2O3,Al2 O3,A2B3,Al-O,2,mp-638765_top-down-relax,6,Pm,Al|O,6,Pm,m,monoclinic,spglib,P -2y,4.2021999999999995,-1.4492,-5.6514,False,False,-35.93712153,-7.187424306,-33.79411734,-6.758823468,-7.187424306,-6.758823468,-0.0,-0.0,-0.31038223700000067,0.29387321800000077,False,2.8976974658235397,5.031662454762512,22.897821,90.0,90.0,90.00246949867577,333.8556233152756,
0.4222000000000001,2dm-4744,mp-568730,mp-568730,top-down,Ge4Te7As2,As2 Ge4 Te7,A2B4C7,As-Ge-Te,3,mp-568730_top-down-relax,164,P-3m1,As|Ge|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.4222000000000001,-0.4513,-0.8735,False,False,-50.3598184,-3.873832184615385,-37.98585534,-2.9219888723076926,-3.873832184615385,-2.9219888723076926,0.0,0.0,0.03379819153846153,0.01904300230769307,False,4.1965341,4.196533426991917,60.798672,90.0,90.0,60.00000257755731,927.2699363556783,
1.1724999999999999,2dm-4745,mp-971684,mp-971684,top-down,C3N4,C3 N4,A3B4,C-N,2,mp-971684_top-down-relax,187,P-6m2,C|N,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.1724999999999999,-2.4981,-3.6706,False,False,-117.75424777,-8.411017697857144,-115.4857901,-8.248985007142858,-8.411017697857144,-8.248985007142858,0.0,0.0,0.08219626964285709,0.08649011613999846,False,7.129135566830779,7.129135232505977,20.0,90.0,90.0,119.99892505504327,880.3169371298901,
0.0,2dm-4746,mp-601823,mp-601823,top-down,TaTe2,Ta1 Te2,AB2,Ta-Te,2,mp-601823_top-down-relax,12,C2/m,Ta|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-57.50098198,-6.3889979977777775,-49.50411181,-5.500456867777777,-6.3889979977777775,-5.500456867777777,0.0399189,0.0399189,0.11388522333333384,0.0207192066666666,False,3.6334369875948007,9.806928483727992,24.056261,90.0,90.0,79.42683484283032,842.6393551530078,
0.5204,2dm-4747,mvc-8374,mvc-8374,top-down,MgW2O5,Mg1 O5 W2,AB2C5,Mg-O-W,3,mvc-8374_top-down-relax,38,Amm2,Mg|O|W,38,Amm2,mm2,orthorhombic,spglib,A 2 -2,0.5204,-1.8009,-2.3213,False,False,-53.98665585,-6.74833198125,-46.32572473,-5.79071559125,-6.74833198125,-5.79071559125,-0.0108961,-0.0108961,0.11198622437500028,0.5587808790625015,True,3.70461309,5.872201638626966,23.45301,90.0,90.0,108.38716503124209,484.15478020397995,
0.0,2dm-4748,mp-3128,mp-3128,top-down,ErCoSi2,Co1 Er1 Si2,ABC2,Co-Er-Si,3,mp-3128_top-down-relax,129,P4/nmm,Co|Er|Si,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-47.83351612,-5.979189515,-39.22384392,-4.90298049,-5.979189515,-4.90298049,0.0002829,0.0002829,,0.3907656925000005,False,3.95305817,3.95330498,26.740257,90.0,90.0,90.0,417.88723156337824,
4.3099,2dm-4749,mp-754031,mp-754031,top-down,YBrO,Br1 O1 Y1,ABC,Br-O-Y,3,mp-754031_top-down-relax,164,P-3m1,Br|O|Y,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",4.3099,0.0338,-4.2761,False,False,-43.57623129,-7.262705215,-39.31403015,-6.5523383583333334,-7.262705215,-6.5523383583333334,0.0,0.0,0.03615208833333394,0,False,3.84499032,3.8449898311933985,26.738544,90.0,90.0,59.99999579463321,342.34092080348574,
2.3217,2dm-4750,mp-552185,mp-552185,top-down,AgNO3,Ag1 N1 O3,ABC3,Ag-N-O,3,mp-552185_top-down-relax,174,P-6,Ag|N|O,174,P-6,-6,hexagonal,spglib,P -6,2.3217,-2.6231,-4.9448,False,False,-27.23556196,-5.447112391999999,-22.53767262,-4.5075345239999995,-5.447112391999999,-4.5075345239999995,0.0,0.0,0.13655984000000032,0.017878823749999384,False,5.24344288000002,5.243443094595879,20.973331,90.0,90.0,60.00000145946879,499.3800050848645,
1.6456,2dm-4751,mvc-3506,mvc-3506,top-down,AlSbO3,Al1 O3 Sb1,ABC3,Al-O-Sb,3,mvc-3506_top-down-relax,157,P31m,Al|O|Sb,157,P31m,3m,trigonal,spglib,P 3 -2,1.6456,-1.0297,-2.6753,False,False,-94.29416132,-6.286277421333334,-87.63991273,-5.842660848666667,-6.286277421333334,-5.842660848666667,-0.0,-0.0,0.08819768433333319,0.43317826041666496,False,5.59538474,5.595384654447268,24.342392,90.0,90.0,120.000000505785,660.0149651945128,
0.0,2dm-4752,mp-694,mp-694,top-down,VSe2,Se2 V1,AB2,Se-V,2,mp-694_top-down-relax,164,P-3m1,Se|V,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.13475583,-6.04491861,-15.22806783,-5.07602261,-6.04491861,-5.07602261,0.7304109,0.7304109,0.08604121666666664,0,False,3.36285178,3.3628526183415315,23.151102,90.0,90.0,120.00000159020324,226.73462826038735,
2.1443,2dm-4753,mp-559355,mp-559355,top-down,Hg3AsS4Cl,As1 Cl1 Hg3 S4,ABC3D4,As-Cl-Hg-S,4,mp-559355_top-down-relax,156,P3m1,As|Cl|Hg|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.1443,-2.6846,-4.8289,True,False,-25.79255075,-2.8658389722222224,-19.12135861,-2.1245954011111112,-2.8658389722222224,-2.1245954011111112,0.0,0.0,0.14726820444444444,0.023696312638889605,False,7.39663104,7.39663161009943,23.050043,90.0,90.0,120.00000157683326,1092.1198721076755,
0.0,2dm-4754,mp-752474,mp-752474,top-down,NbOF2,F2 Nb1 O1,ABC2,F-Nb-O,3,mp-752474_top-down-relax,47,Pmmm,F|Nb|O,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-29.18049165,-7.2951229125,-25.01128201,-6.2528205025,-7.2951229125,-6.2528205025,1.0041903,1.0041903,0.07179455750000052,0.1772879993749923,False,3.400934911723726,3.896749108176162,22.529864,90.0,90.0,89.99446419963864,298.5790508517071,
1.6149,2dm-4755,mp-909,mp-909,top-down,As2Se3,As2 Se3,A2B3,As-Se,2,mp-909_top-down-relax,7,Pc,As|Se,7,Pc,m,monoclinic,spglib,P -2yc,1.6149,-2.0937,-3.7086,False,False,-40.6071028,-4.06071028,-37.50987449,-3.750987449,-4.06071028,-3.750987449,0.0,0.0,0.13265772099999973,0.017336032999999418,False,4.397355050869643,12.108612046023422,23.079343,90.0,90.0,89.8791758281416,1228.8768802008478,
0.0,2dm-4756,mp-34289,mp-34289,top-down,TiNbS4,Nb1 S4 Ti1,ABC4,Nb-S-Ti,3,mp-34289_top-down-relax,10,P2/m,Nb|S|Ti,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-41.2557167,-6.875952783333333,-37.35596829,-6.225994715,-6.875952783333333,-6.225994715,-5.34e-05,-5.34e-05,0.0930083933333341,0.023301024166667794,False,3.39015456,5.89162415,23.018167,90.0,90.0,90.0,459.75373786621293,
0.25229999999999997,2dm-4757,mp-765838,mp-765838,top-down,Fe(CoO3)2,Co2 Fe1 O6,AB2C6,Co-Fe-O,3,mp-765838_top-down-relax,162,P-31m,Co|Fe|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.25229999999999997,-5.6569,-5.9092,False,False,-52.15684321,-5.795204801111111,-42.22786879,-4.691985421111111,-5.795204801111111,-4.691985421111111,5.9978111,5.9978111,0.05766678722222274,0.10926591243055395,True,4.94461037,5.00682880996279,21.899476,90.0,90.0,119.58977198513675,471.4543284049227,
3.4087,2dm-4758,mp-850814,mp-850814,top-down,NaSbO2,Na1 O2 Sb1,ABC2,Na-O-Sb,3,mp-850814_top-down-relax,29,Pca2_1,Na|O|Sb,29,Pca2_1,mm2,orthorhombic,spglib,P 2c -2ac,3.4087,0.6738,-2.7349,False,False,-85.66686812,-5.3541792575,-72.60072628,-4.5375453925,-5.3541792575,-4.5375453925,-0.0,-0.0,0.010807625937499843,0,False,4.8003139,6.38208137,25.544556,90.0,90.0,90.0,782.5828620839358,
0.1864000000000008,2dm-4759,mp-767120,mp-767120,top-down,Mn2FeO6,Fe1 Mn2 O6,AB2C6,Fe-Mn-O,3,mp-767120_top-down-relax,162,P-31m,Fe|Mn|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.1864000000000008,-5.7075,-5.8939,False,False,-60.78891068,-6.754323408888889,-49.52334918,-5.502594353333333,-6.754323408888889,-5.502594353333333,9.9998243,9.9998243,0.056678412777777964,0.09699696354166676,True,5.05892775,5.102275251582107,21.926247,90.0,90.0,119.7193594733596,491.51696396662254,
2.3728000000000007,2dm-4760,mp-764980,mp-764980,top-down,LiMnF5,F5 Li1 Mn1,ABC5,F-Li-Mn,3,mp-764980_top-down-relax,4,P2_1,F|Li|Mn,4,P2_1,2,monoclinic,spglib,P 2yb,2.3728000000000007,-5.3237,-7.6965,False,False,-70.28308635,-5.0202204535714285,-54.99713085,-3.928366489285714,-5.0202204535714285,-3.928366489285714,5.9993469,5.9993469,0.043751405357142836,0.04487797479166389,True,4.88510718,5.72626929,24.477972,90.0,90.0,90.0,684.733062049008,
0.9359000000000002,2dm-4761,mp-9379,mp-9379,top-down,Sr(SnAs)2,As2 Sn2 Sr1,AB2C2,As-Sn-Sr,3,mp-9379_top-down-relax,164,P-3m1,As|Sn|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9359000000000002,-0.2668,-1.2027,False,False,-21.45453426,-4.290906852,-15.26066137,-3.052132274,-4.290906852,-3.052132274,0.0,0.0,0.11585949799999984,0,False,4.16661855,4.166618508484423,27.23763823,90.0,90.0,59.999992403154515,409.5128439066711,
0.0,2dm-4762,mp-715617,mp-715617,top-down,V6O13,O13 V6,A6B13,O-V,2,mp-715617_top-down-relax,51,Pmma,O|V,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-288.64852375,-7.596013782894737,-248.93563488,-6.55093776,-7.596013782894737,-6.55093776,8.0582403,8.0582403,0.06744647763157907,0.0638333978947383,True,3.67687092,11.901578592075516,28.591780338307025,89.99486944547098,90.0,90.0,1251.1925492181429,
0.7246999999999995,2dm-4763,mvc-15980,mvc-15980,top-down,BiF4,Bi1 F4,AB4,Bi-F,2,mvc-15980_top-down-relax,123,P4/mmm,Bi|F,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.7246999999999995,-6.1562,-6.8809,False,False,-42.55700537,-4.255700537,-31.53872547,-3.1538725469999997,-4.255700537,-3.1538725469999997,0.0,0.0,0.03890326399999999,0.06777929425000018,False,5.41083658545028,5.4116433642898505,22.404799976229427,89.96953682218306,89.96455209479517,89.9988588400947,656.046333204558,
0.7596999999999996,2dm-4764,mp-556094,mp-556094,top-down,AgBiSCl2,Ag1 Bi1 Cl2 S1,ABCD2,Ag-Bi-Cl-S,4,mp-556094_top-down-relax,51,Pmma,Ag|Bi|Cl|S,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.7596999999999996,-2.2362,-2.9959,False,False,-33.81902364,-3.3819023639999997,-24.31273668,-2.431273668,-3.3819023639999997,-2.431273668,0.0,0.0,0.24180994799999977,0.10956054549999905,False,3.87945399,9.67557354,25.921726,90.0,90.0,90.0,972.9964134040936,
1.9269999999999996,2dm-4765,mvc-662,mvc-662,top-down,Mo(WO4)2,Mo1 O8 W2,AB2C8,Mo-O-W,3,mvc-662_top-down-relax,2,P-1,Mo|O|W,2,P-1,-1,triclinic,spglib,-P 1,1.9269999999999996,-3.87,-5.797,True,False,-80.64197443,-7.331088584545455,-70.95712934,-6.4506481218181815,-7.331088584545455,-6.4506481218181815,2.0013534,2.0013534,0.05620758727272701,0.15407638772726706,True,4.992930289184819,5.411907496348723,25.444294,90.0,90.0,103.59120803648779,668.2842544165511,
2.3013000000000003,2dm-4766,mp-767447,mp-767447,top-down,LiVSiO4,Li1 O4 Si1 V1,ABCD4,Li-O-Si-V,4,mp-767447_top-down-relax,11,P2_1/m,Li|O|Si|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.3013000000000003,-1.4549,-3.7562,False,False,-101.75281527,-7.268058233571429,-91.88056167,-6.562897262142857,-7.268058233571429,-6.562897262142857,4.00971,4.00971,0.10583414000000069,0.10853221366071608,True,4.746652860080942,6.291069080039417,24.439799,90.0,90.0,90.00013177833064,729.8095720923651,
0.0,2dm-4767,mp-568328,mp-568328,top-down,FeP4,Fe1 P4,AB4,Fe-P,2,mp-568328_top-down-relax,18,P2_12_12,Fe|P,18,P2_12_12,222,orthorhombic,spglib,P 2 2ab,0.0,,,False,True,-59.47523343,-5.947523343,-53.33701791,-5.333701791,-5.947523343,-5.333701791,-4e-07,-4e-07,,0.4421366984999997,False,5.35719115,5.5165474,24.743267,90.0,90.0,90.0,731.242691330169,
0.0,2dm-4768,mp-568991,mp-568991,top-down,Hf2Al4C5,Al4 C5 Hf2,A2B4C5,Al-C-Hf,3,mp-568991_top-down-relax,164,P-3m1,Al|C|Hf,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-84.20621248,-7.655110225454546,-80.39390183,-7.3085365300000005,-7.655110225454546,-7.3085365300000005,3.46e-05,3.46e-05,,0.13034257094696944,False,3.31155564,3.3115553972655225,31.760554,90.0,90.0,59.9999975752808,301.6357209561049,
0.8658000000000001,2dm-4769,mvc-5544,mvc-5544,top-down,Zn(SbO2)2,O4 Sb2 Zn1,AB2C4,O-Sb-Zn,3,mvc-5544_top-down-relax,26,Pmc2_1,O|Sb|Zn,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.8658000000000001,-1.4385,-2.3043,False,False,-73.4456554,-5.246118242857143,-62.65774062,-4.475552901428571,-5.246118242857143,-4.475552901428571,0.0,0.0,0.07411699000000027,0.309406410357143,False,3.10946905,9.70774166,24.4828183,90.0,90.0,90.0,739.0364493504555,
1.7477,2dm-4770,mp-561475,mp-561475,top-down,V2MoO8,Mo1 O8 V2,AB2C8,Mo-O-V,3,mp-561475_top-down-relax,35,Cmm2,Mo|O|V,35,Cmm2,mm2,orthorhombic,spglib,C 2 -2,1.7477,-4.8063,-6.554,False,False,-79.65878249,-7.241707499090908,-68.63047712,-6.239134283636363,-7.241707499090908,-6.239134283636363,-1.28e-05,-1.28e-05,,0.05935616420454615,True,3.68914214,9.671053085299102,22.114592,90.0,90.0,100.99545630280949,774.5177171724009,
0.0,2dm-4771,mvc-1040,mvc-1040,top-down,BaMn4O8,Ba1 Mn4 O8,AB4C8,Ba-Mn-O,3,mvc-1040_top-down-relax,162,P-31m,Ba|Mn|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-89.61846875,-6.893728365384616,-74.14476082,-5.70344314,-6.893728365384616,-5.70344314,14.036359,14.036359,0.029998171538461627,0.3125180095352551,True,5.56838238,5.568383021667978,24.21549689,90.0,90.0,119.99999618808452,650.2527305013444,
0.9965000000000002,2dm-4772,mp-756435,mp-756435,top-down,Sr3Nb4O13,Nb4 O13 Sr3,A3B4C13,Nb-O-Sr,3,mp-756435_top-down-relax,123,P4/mmm,Nb|O|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.9965000000000002,-2.9715,-3.968,False,False,-164.28519683,-8.214259841499999,-148.27590798,-7.413795399,-8.214259841499999,-7.413795399,0.0,0.0,,0.1010474136874997,False,3.97677481,3.97677481,37.275702,90.0,90.0,90.0,589.5054567752672,
2.9023999999999996,2dm-4773,mp-613652,mp-613652,top-down,PbClF,Cl1 F1 Pb1,ABC,Cl-F-Pb,3,mp-613652_top-down-relax,129,P4/nmm,Cl|F|Pb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.9023999999999996,-3.2197,-6.1221,True,False,-23.71986084,-3.9533101399999997,-16.65637263,-2.776062105,-3.9533101399999997,-2.776062105,0.0,0.0,0.1989952533333339,0.32332584333333303,False,5.831204917247285,5.831204910814745,21.297566640227792,90.0162078794034,90.01620789095277,90.01866608193355,724.1800131505387,
1.9886,2dm-4774,mvc-6034,mvc-6034,top-down,SbF5,F5 Sb1,AB5,F-Sb,2,mvc-6034_top-down-relax,51,Pmma,F|Sb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,1.9886,-5.6791,-7.6677,False,False,-50.47901876,-4.206584896666667,-39.93280986,-3.327734155,-4.206584896666667,-3.327734155,-0.0,-0.0,0.03337914583333346,0.26150450208333353,False,3.64236542,8.50375291,23.50822064,90.0,90.0,90.0,728.1383494389486,
0.0055000000000005045,2dm-4775,mvc-13902,mvc-13902,top-down,AlSnF5,Al1 F5 Sn1,ABC5,Al-F-Sn,3,mvc-13902_top-down-relax,47,Pmmm,Al|F|Sn,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0055000000000005045,-6.3306,-6.3361,False,False,-34.32757906,-4.903939865714285,-27.18594722,-3.8837067457142855,-4.903939865714285,-3.8837067457142855,-0.0002768,-0.0002768,0.5891092485714293,0.5514950553571438,False,3.65371562,8.06404614,23.703964,90.0,90.0,90.0,698.4072270392535,
2.7401999999999997,2dm-4776,mp-998233,mp-998233,top-down,InGeCl3,Cl3 Ge1 In1,ABC3,Cl-Ge-In,3,mp-998233_top-down-relax,8,Cm,Cl|Ge|In,8,Cm,m,monoclinic,spglib,C -2y,2.7401999999999997,-1.4912,-4.2314,True,False,-16.86557509,-3.373115018,-11.14643367,-2.229286734,-3.373115018,-2.229286734,0.0,0.0,0.10646106600000005,0.029973109000003273,False,5.416359743246682,5.419780524576297,22.376202,90.0,90.0,85.72778124675551,655.0389923165658,
0.0,2dm-4777,mp-780013,mp-780013,top-down,Fe3(O2F)2,F2 Fe3 O4,A2B3C4,F-Fe-O,3,mp-780013_top-down-relax,47,Pmmm,F|Fe|O,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-108.19389832,-6.010772128888889,-83.42286045,-4.634603358333333,-6.010772128888889,-4.634603358333333,28.0011532,28.0011532,,0.1396790985416665,True,2.98776234,6.61083931,29.229885,90.0,90.0,90.0,577.3374854711827,
0.9094000000000007,2dm-4778,mvc-15991,mvc-15991,top-down,Mo3O8,Mo3 O8,A3B8,Mo-O,2,mvc-15991_top-down-relax,10,P2/m,Mo|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.9094000000000007,-4.7219,-5.6313,False,False,-75.81764516,-6.892513196363637,-65.70273656,-5.972976050909091,-6.892513196363637,-5.972976050909091,1.9988207,1.9988207,0.035897300909090823,0.24638222376623453,True,5.23865706,6.11570099,22.496084,90.0,90.0,90.0,720.7308927389126,
0.0,2dm-4779,mp-30125,mp-30125,top-down,PrTe2Se,Pr1 Se1 Te2,ABC2,Pr-Se-Te,3,mp-30125_top-down-relax,129,P4/nmm,Pr|Se|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-38.34150559,-4.79268819875,-33.71589794,-4.2144872425,-4.79268819875,-4.2144872425,1.9e-06,1.9e-06,0.05258876750000052,0,False,4.31981879,4.32265643,29.01816427,90.0,90.0,90.0,541.8588646951638,
1.2219,2dm-4780,mp-9481,mp-9481,top-down,TcS2,S2 Tc1,AB2,S-Tc,2,mp-9481_top-down-relax,2,P-1,S|Tc,2,P-1,-1,triclinic,spglib,-P 1,1.2219,-1.9145,-3.1364,False,False,-81.90199898,-6.825166581666667,-73.46036428,-6.121697023333333,-6.825166581666667,-6.121697023333333,-0.0,-0.0,0.07332695666666655,0,False,6.41231210814126,6.513507002798752,23.587171989629365,90.00260612345993,90.01432512117145,118.87707981378034,862.6602819017087,
0.2630999999999999,2dm-4781,mp-554238,mp-554238,top-down,CuBiSCl2,Bi1 Cl2 Cu1 S1,ABCD2,Bi-Cl-Cu-S,4,mp-554238_top-down-relax,51,Pmma,Bi|Cl|Cu|S,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.2630999999999999,-1.7137,-1.9768,False,False,-35.95099044,-3.595099044,-24.3585429,-2.43585429,-3.595099044,-2.43585429,0.0,0.0,0.24099293499999996,0.17473384562500005,False,3.8921455,8.63705744,25.271928,90.0,90.0,90.0,849.5584239227197,
2.7475,2dm-4782,mp-8285,mp-8285,top-down,ZnGeO3,Ge1 O3 Zn1,ABC3,Ge-O-Zn,3,mp-8285_top-down-relax,162,P-31m,Ge|O|Zn,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.7475,-2.068,-4.8155,False,False,-55.90012521,-5.590012521,-43.34791172,-4.334791172,-5.590012521,-4.334791172,0.0,0.0,0.19188667800000037,0.14328711266666616,False,5.08302106,5.083020374722529,23.707471,90.0,90.0,59.99999543566285,530.4684992089999,
2.5296,2dm-4783,mp-687234,mp-687234,top-down,P2WO8,O8 P2 W1,AB2C8,O-P-W,3,mp-687234_top-down-relax,11,P2_1/m,O|P|W,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.5296,-2.9331,-5.4627,True,False,-159.93189659,-7.269631663181818,-147.72453356,-6.714751525454545,-7.269631663181818,-6.714751525454545,0.0,0.0,,0,True,5.21733747,6.97338739,28.007786,90.0,90.0,90.0,1018.9937032991324,
2.4572,2dm-4784,mp-37315,mp-37315,top-down,Mg3(HO3)2,H2 Mg3 O6,A2B3C6,H-Mg-O,3,mp-37315_top-down-relax,12,C2/m,H|Mg|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.4572,-1.2462,-3.7034,False,False,-56.90923225,-5.173566568181818,-48.95408896,-4.450371723636364,-5.173566568181818,-4.450371723636364,-0.0,-0.0,0.05271432272727239,0.22142004704545393,False,3.11285683,8.997247226828176,24.074077,90.0,90.0,80.03832506985555,664.0809584688269,
2.1689,2dm-4785,mp-761353,mp-761353,top-down,P4WO13,O13 P4 W1,AB4C13,O-P-W,3,mp-761353_top-down-relax,1,P1,O|P|W,1,P1,1,triclinic,spglib,P 1,2.1689,-4.8789,-7.0478,False,False,-128.09333249,-7.116296249444444,-118.73784764,-6.596547091111111,-7.116296249444444,-6.596547091111111,-0.0,-0.0,,0.05657216527777642,True,5.1745808214419755,7.921146565653651,25.660175,90.0,90.0,81.22002797497119,1039.4500733736709,
0.0,2dm-4786,mp-637614,mp-637614,top-down,Zn3(InS3)2,In2 S6 Zn3,A2B3C6,In-S-Zn,3,mp-637614_top-down-relax,156,P3m1,In|S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-40.58709024,-3.6897354763636367,-28.90997011,-2.6281791009090907,-3.6897354763636367,-2.6281791009090907,2.1e-06,2.1e-06,,0.09819158261363814,False,3.88895684,3.888957318339395,35.90976826,90.0,90.0,119.99999593121287,470.3374411188855,
2.5046000000000004,2dm-4787,mp-770578,mp-770578,top-down,GeWO4,Ge1 O4 W1,ABC4,Ge-O-W,3,mp-770578_top-down-relax,13,P2/c,Ge|O|W,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.5046000000000004,-1.7056,-4.2102,False,False,-82.80145042,-6.900120868333333,-70.84756026,-5.903963354999999,-6.900120868333333,-5.903963354999999,0.0,0.0,0.05221707666666742,0.190343324166669,True,4.752597925226775,5.0532337956294295,24.399153,90.0,90.0,85.68827552528549,584.3113472884156,
1.7793,2dm-4788,mp-3006,mp-3006,top-down,P2Pd3S8,P2 Pd3 S8,A2B3C8,P-Pd-S,3,mp-3006_top-down-relax,164,P-3m1,P|Pd|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.7793,-2.3902,-4.1695,False,False,-63.52846714,-4.886805164615384,-56.12003894,-4.316926072307693,-4.886805164615384,-4.316926072307693,-0.0,-0.0,0.0827631223076919,0,False,6.88273402,6.88273392576657,28.569872,90.0,90.0,120.00000045290385,1172.089814577983,
3.2891,2dm-4789,mp-775763,mp-775763,top-down,AlBiO3,Al1 Bi1 O3,ABC3,Al-Bi-O,3,mp-775763_top-down-relax,14,P2_1/c,Al|Bi|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.2891,0.159,-3.1301,False,False,-129.06149484,-6.453074742,-115.35894313,-5.7679471565,-6.453074742,-5.7679471565,-0.0,-0.0,0.15126807150000054,0.18348822162500067,False,5.00164432,8.01014753,24.450919,90.0,90.0,90.0,979.5993912342558,
2.9656000000000002,2dm-4790,mp-29797,mp-29797,top-down,GdBrO,Br1 Gd1 O1,ABC,Br-Gd-O,3,mp-29797_top-down-relax,129,P4/nmm,Br|Gd|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.9656000000000002,-1.3964,-4.362,True,False,-58.73729119,-9.789548531666666,-51.21635183,-8.536058638333333,-9.789548531666666,-8.536058638333333,14.0009247,14.0009247,0.051653140000000874,0,False,3.87440482,3.87440482,25.655009,90.0,90.0,90.0,385.1076661546469,
3.4332000000000003,2dm-4791,mp-769077,mp-769077,top-down,Mg2Te3O8,Mg2 O8 Te3,A2B3C8,Mg-O-Te,3,mp-769077_top-down-relax,5,C2,Mg|O|Te,5,C2,2,monoclinic,spglib,C 2y,3.4332000000000003,-0.3867,-3.8199,True,False,-71.80913135,-5.5237793346153845,-62.810241,-4.831557,-5.5237793346153845,-4.831557,0.0,0.0,0.2036369661538462,0.09899713076922989,False,5.2032771,6.883430965723374,25.147238,90.0,90.0,67.79282946453728,833.8737646562859,
0.0,2dm-4792,mp-8806,mp-8806,top-down,Sr2Cu2O3,Cu2 O3 Sr2,A2B2C3,Cu-O-Sr,3,mp-8806_top-down-relax,65,Cmmm,Cu|O|Sr,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,0.0,,,False,True,-69.01087095,-4.929347925,-47.76361645,-3.4116868892857144,-4.929347925,-3.4116868892857144,0.0049596,0.0049596,,0.6372264792857116,False,4.177967426112001,11.532706323754063,23.193445,90.0,90.0,90.00380599919569,1117.5360516396586,
3.3650999999999995,2dm-4793,mvc-14582,mvc-14582,top-down,WF4,F4 W1,AB4,F-W,2,mvc-14582_top-down-relax,14,P2_1/c,F|W,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.3650999999999995,-3.2341,-6.5992,False,False,-55.07084498,-5.507084497999999,-44.31311975,-4.431311975,-5.507084497999999,-4.431311975,3.9995528,3.9995528,0.04810738800000003,0,True,5.070875900028536,5.828619754684986,22.274901963154775,93.97728151967719,89.55865961107428,90.08164641977969,656.7562993768054,
0.0,2dm-4794,mp-755263,mp-755263,top-down,CrS2,Cr1 S2,AB2,Cr-S,2,mp-755263_top-down-relax,164,P-3m1,Cr|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-19.4699738,-6.489991266666667,-17.01011117,-5.670037056666666,-6.489991266666667,-5.670037056666666,2.0181896,2.0181896,0.053023113333334315,0.0003706066666664398,False,3.3103967794271223,3.310397140212443,22.737146,90.0,90.0,60.0422349955112,215.87950038954648,
2.6229,2dm-4795,mp-989472,mp-989472,top-down,B2(CN2)3,B2 C3 N6,A2B3C6,B-C-N,3,mp-989472_top-down-relax,150,P321,B|C|N,150,P321,32,trigonal,spglib,"P 3 2""",2.6229,-3.2956,-5.9185,True,False,-92.69285539,-8.426623217272727,-91.13461854,-8.284965321818182,-8.426623217272727,-8.284965321818182,0.0,0.0,,0.17637876163454536,False,8.30124669798947,8.298398615997154,20.997538,90.0,90.0,60.110761417293425,1254.0656081755048,
4.6918,2dm-4796,mp-29327,mp-29327,top-down,SmBrO,Br1 O1 Sm1,ABC,Br-O-Sm,3,mp-29327_top-down-relax,129,P4/nmm,Br|O|Sm,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,4.6918,0.2839,-4.4079,True,False,-40.01778926,-6.669631543333334,-35.75465095,-5.959108491666666,-6.669631543333334,-5.959108491666666,0.0,0.0,0.05686495000000047,0,False,3.9294773,3.9294773,25.72584628,90.0,90.0,90.0,397.22743760584115,
1.3326000000000002,2dm-4797,mp-997027,mp-997027,top-down,AuO2F,Au1 F1 O2,ABC2,Au-F-O,3,mp-997027_top-down-relax,17,P222_1,Au|F|O,17,P222_1,222,orthorhombic,spglib,P 2c 2,1.3326000000000002,-4.1464,-5.479,False,False,-32.60181568,-4.07522696,-24.55074408,-3.06884301,-4.07522696,-3.06884301,0.0,0.0,0.07746758999999992,0,False,3.83615569,6.96619785,22.082157,90.0,90.0,90.0,590.1107454162518,
0.0,2dm-4798,mp-771827,mp-771827,top-down,Ca3Pb3I14,Ca3 I14 Pb3,A3B3C14,Ca-I-Pb,3,mp-771827_top-down-relax,6,Pm,Ca|I|Pb,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,,,,-41.77722366,-2.0888611829999997,,-2.0888611829999997,0.7571643,0.7571643,,,False,4.41834684,25.889954437098943,24.433247572038827,90.43553338959805,90.0,90.0,2794.857947528316,
0.0,2dm-4799,mp-764258,mp-764258,top-down,MnOF,F1 Mn1 O1,ABC,F-Mn-O,3,mp-764258_top-down-relax,59,Pmmn,F|Mn|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-40.06571205,-6.677618675000001,-32.06092866,-5.34348811,-6.677618675000001,-5.34348811,8.0002553,8.0002553,0.08322272666666741,0.09872721208333335,True,3.1879258,3.75824741,24.341706,90.0,90.0,90.0,291.638317476195,
3.5759,2dm-4800,mp-29509,mp-29509,top-down,Zn(AsO2)2,As2 O4 Zn1,AB2C4,As-O-Zn,3,mp-29509_top-down-relax,4,P2_1,As|O|Zn,4,P2_1,2,monoclinic,spglib,P 2yb,3.5759,0.0867,-3.4892,False,False,-78.86630524,-5.633307517142858,-69.11988358,-4.937134541428572,-5.633307517142858,-4.937134541428572,-0.0,-0.0,0.04233206107142795,0.009548745952382198,False,4.58422153,5.04433462,25.98744,90.0,90.0,90.0,600.9425898047762,
1.588,2dm-4801,mp-628773,mp-628773,top-down,SnSe,Se1 Sn1,AB,Se-Sn,2,mp-628773_top-down-relax,59,Pmmn,Se|Sn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.588,-1.4148,-3.0028,False,False,-16.40573934,-4.101434835,-11.25160471,-2.8129011775,-4.101434835,-2.8129011775,-0.0,-0.0,0.10363394249999969,0.08090138749999998,False,3.87176423,6.14017948,21.993132,90.0,90.0,90.0,522.8499248700334,
3.6071,2dm-4802,mp-643896,mp-643896,top-down,Na2Hf(HO)6,H6 Hf1 Na2 O6,AB2C6D6,H-Hf-Na-O,4,mp-643896_top-down-relax,162,P-31m,H|Hf|Na|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,3.6071,-0.4039,-4.011,False,False,-87.1495291,-5.809968606666667,-79.35461676,-5.290307784,-5.809968606666667,-5.290307784,-0.0,-0.0,0.06984137933333301,0.04801004599999459,False,5.99601102,5.996011326725474,24.240089,90.0,90.0,60.000001618277906,754.7267025264849,
3.4067000000000003,2dm-4803,mp-4710,mp-4710,top-down,Hg3(BO3)2,B2 Hg3 O6,A2B3C6,B-Hg-O,3,mp-4710_top-down-relax,150,P321,B|Hg|O,150,P321,32,trigonal,spglib,"P 3 2""",3.4067000000000003,-2.4361,-5.8428,False,False,-57.49536724,-5.226851567272727,-48.08303841,-4.37118531,-5.226851567272727,-4.37118531,0.0,0.0,0.20937767409090924,0.03671091522727288,False,8.90489423,8.904894191825411,20.709024,90.0,90.0,59.999999895337574,1422.1578131060865,
0.0,2dm-4804,mvc-610,mvc-610,top-down,BaTi4O8,Ba1 O8 Ti4,AB4C8,Ba-O-Ti,3,mvc-610_top-down-relax,162,P-31m,Ba|O|Ti,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-109.77760452,-8.444431116923077,-97.40528966,-7.4927145892307685,-8.444431116923077,-7.4927145892307685,1.9993286,1.9993286,0.015838573846155057,0.21242507955920686,False,5.71585909,5.715859463015371,24.406824,90.0,90.0,119.99999778335238,690.5656418212478,
0.8492000000000002,2dm-4805,mp-561079,mp-561079,top-down,CdBiS2Br,Bi1 Br1 Cd1 S2,ABCD2,Bi-Br-Cd-S,4,mp-561079_top-down-relax,10,P2/m,Bi|Br|Cd|S,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.8492000000000002,-2.4896,-3.3388,True,False,-33.68177046,-3.3681770460000005,-24.45125418,-2.445125418,-3.3681770460000005,-2.445125418,-0.0,-0.0,0.2558643260000002,0.15327217400000048,False,3.90072744,11.19528331,25.746273,90.0,90.0,90.0,1124.3332745978944,
0.0,2dm-4806,mp-764947,mp-764947,top-down,RbV4O10,O10 Rb1 V4,AB4C10,O-Rb-V,3,mp-764947_top-down-relax,65,Cmmm,O|Rb|V,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,0.0,,,False,True,-108.27524334,-7.218349556000001,-93.06435472,-6.204290314666666,-7.218349556000001,-6.204290314666666,1.0101724,1.0101724,0.061924131333333854,0.04517551566666178,True,3.67712892,6.026698753570182,27.908324,90.0,90.0,72.2376299560642,588.9921989882887,
4.2136000000000005,2dm-4807,mp-853134,mp-853134,top-down,Li2MnP2O7,Li2 Mn1 O7 P2,AB2C2D7,Li-Mn-O-P,4,mp-853134_top-down-relax,113,P-42_1m,Li|Mn|O|P,113,P-42_1m,-42m,tetragonal,spglib,P -4 2ab,4.2136000000000005,-0.2123,-4.4259,True,False,-164.35537454,-6.848140605833334,-148.48352473,-6.186813530416667,-6.848140605833334,-6.186813530416667,9.9972837,9.9972837,0.12033358124999971,0.15207511802083307,True,7.82893278,7.82893278,22.25249221,90.0,90.0,90.0,1363.9039465461633,
3.7956000000000003,2dm-4808,mp-29254,mp-29254,top-down,PrIO,I1 O1 Pr1,ABC,I-O-Pr,3,mp-29254_top-down-relax,129,P4/nmm,I|O|Pr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.7956000000000003,0.503,-3.2926,False,False,-38.51605746,-6.41934291,-34.5926442,-5.7654407,-6.41934291,-5.7654407,-0.0,-0.0,0.05114304166666628,0,False,4.11025215,4.11025215,26.208859,90.0,90.0,90.0,442.7769911746595,
1.2302,2dm-4809,mp-552169,mp-552169,top-down,AgClO2,Ag1 Cl1 O2,ABC2,Ag-Cl-O,3,mp-552169_top-down-relax,67,Cmme,Ag|Cl|O,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,1.2302,-1.5187,-2.7489,True,False,-26.9660084,-3.37075105,-19.52367567,-2.44045945875,-3.37075105,-2.44045945875,-0.0,-0.0,0.049837523749999946,0.3446512724999993,False,4.526385298247558,4.526385397221559,24.650738757257578,89.97275465987086,89.97275464971081,81.95166039109921,500.0737108915288,
0.0026000000000001577,2dm-4810,mp-769958,mp-769958,top-down,MnCSO7,C1 Mn1 O7 S1,ABCD7,C-Mn-O-S,4,mp-769958_top-down-relax,11,P2_1/m,C|Mn|O|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0026000000000001577,-6.4844,-6.487,False,False,-134.84667539,-6.7423337695,-120.7826688,-6.03913344,-6.7423337695,-6.03913344,6.0007696,6.0007696,0.04539236400000046,0.09571491370833485,True,5.06484097,6.20703825,30.100149,90.0,90.0,90.0,946.2782993033917,
3.3049,2dm-4811,mp-973585,mp-973585,top-down,LuIO,I1 Lu1 O1,ABC,I-Lu-O,3,mp-973585_top-down-relax,129,P4/nmm,I|Lu|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.3049,0.5473,-2.7576,False,False,-38.39771427,-6.399619045000001,-33.65504214,-5.6091736899999995,-6.399619045000001,-5.6091736899999995,-0.0,-0.0,0.04619582666666755,0,False,3.83558319,3.83558319,25.963298,90.0,90.0,90.0,381.9642098377262,
3.5957999999999997,2dm-4812,mp-698205,mp-698205,top-down,LiB(HO2)2,B1 H2 Li1 O4,ABC2D4,B-H-Li-O,4,mp-698205_top-down-relax,14,P2_1/c,B|H|Li|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.5957999999999997,-0.8132,-4.409,True,False,-187.76111368,-5.8675348025,-177.97994522,-5.561873288125,-5.8675348025,-5.561873288125,-0.0,-0.0,0.048918777187500595,0.029249404218750108,False,5.03206657,7.82942505,25.532351,90.0,90.0,90.0,1005.9283662206656,
0.0,2dm-4813,mp-570451,mp-570451,top-down,Nb2Te3,Nb2 Te3,A2B3,Nb-Te,2,mp-570451_top-down-relax,11,P2_1/m,Nb|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-63.4932313,-6.34932313,-52.89989704,-5.289989704,-6.34932313,-5.289989704,1.68e-05,1.68e-05,0.10209043500000003,0.03843146583333201,False,3.5972807301815397,10.398189675616687,24.102073,90.0,90.0,89.99754116887459,901.5430372723931,
0.5320999999999998,2dm-4814,mvc-11754,mvc-11754,top-down,V2S5,S5 V2,A2B5,S-V,2,mvc-11754_top-down-relax,59,Pmmn,S|V,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.5320999999999998,-4.1852,-4.7173,False,False,-84.59933451,-6.042809607857143,-74.60238441,-5.328741743571428,-6.042809607857143,-5.328741743571428,4.99e-05,4.99e-05,0.08426382571428626,0.2571174105357139,False,4.300349550408878,13.850987009433213,25.401168344128205,89.97543143348122,89.99859906765099,89.99997231701781,1512.9972300707564,
0.4575,2dm-4815,mp-769218,mp-769218,top-down,Ni(PS3)2,Ni1 P2 S6,AB2C6,Ni-P-S,3,mp-769218_top-down-relax,149,P312,Ni|P|S,149,P312,32,trigonal,spglib,P 3 2,0.4575,-2.9858,-3.4433,False,False,-42.49567195,-4.721741327777778,-38.88534911,-4.3205943455555555,-4.721741327777778,-4.3205943455555555,-2.05e-05,-2.05e-05,0.0694500799999993,0.09450267861110895,False,5.758074514025218,5.758074104522077,23.135275,90.0,90.0,119.9752951820069,664.45854172452,
0.8720000000000001,2dm-4816,mp-557619,mp-557619,top-down,Bi14Te13S8,Bi14 S8 Te13,A8B13C14,Bi-S-Te,3,mp-557619_top-down-relax,147,P-3,Bi|S|Te,147,P-3,-3,trigonal,spglib,-P 3,0.8720000000000001,-0.9235,-1.7955,False,False,-137.8960852,-3.9398881485714283,-107.63065412,-3.0751615462857145,-3.9398881485714283,-3.0751615462857145,0.0,0.0,0.06062886799999978,0.017530162035714447,False,11.26928477,11.269284998301446,27.278418,90.0,90.0,59.99999775260285,3000.1468822461165,
2.3827000000000003,2dm-4817,mp-559650,mp-559650,top-down,KV3(SeO6)2,K1 O12 Se2 V3,AB2C3D12,K-O-Se-V,4,mp-559650_top-down-relax,143,P3,K|O|Se|V,143,P3,3,trigonal,spglib,P 3,2.3827000000000003,-2.6874,-5.0701,False,,,,-101.25219667,-5.625122037222223,,-5.625122037222223,1e-06,1e-06,0.08068669861111033,,True,7.150063610000001,7.150063716361141,25.244914,90.0,90.0,120.0000041195875,1117.697621286544,
1.9285999999999999,2dm-4818,mp-774147,mp-774147,top-down,FeHO2,Fe1 H1 O2,ABC2,Fe-H-O,3,mp-774147_top-down-relax,156,P3m1,Fe|H|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.9285999999999999,-1.9992,-3.9278,False,False,-23.59348014,-5.898370035,-19.61239831,-4.9030995775,-5.898370035,-4.9030995775,4.9998408,4.9998408,0.14182593750000017,0.16030657218750033,True,3.09726392,3.097263957286747,23.052447,90.0,90.0,119.99999960176605,191.51557459288142,
0.8830000000000001,2dm-4819,mp-29666,mp-29666,top-down,Bi2Te2Se,Bi2 Se1 Te2,AB2C2,Bi-Se-Te,3,mp-29666_top-down-relax,164,P-3m1,Bi|Se|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.8830000000000001,-0.981,-1.864,False,False,-19.03379453,-3.806758906,-14.40093292,-2.880186584,-3.806758906,-2.880186584,-0.0,-0.0,0.06983103999999996,0,False,4.33433538,4.334336099730728,27.38760583,90.0,90.0,59.99999786097968,445.58420640909577,
0.0,2dm-4820,mp-601693,mp-601693,top-down,YbBrO,Br1 O1 Yb1,ABC,Br-O-Yb,3,mp-601693_top-down-relax,129,P4/nmm,Br|O|Yb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-28.05387987,-4.675646645,-23.48278103,-3.9137968383333335,-4.675646645,-3.9137968383333335,0.021789,0.021789,0.0920917883333332,0.2205579083333351,False,3.61904725,3.61904725,26.06661,90.0,90.0,90.0,341.4075026157256,
2.1307,2dm-4821,mp-641,mp-641,top-down,As2S3,As2 S3,A2B3,As-S,2,mp-641_top-down-relax,7,Pc,As|S,7,Pc,m,monoclinic,spglib,P -2yc,2.1307,-1.9992,-4.1299,False,False,-44.59215636,-4.459215636,-42.84212747,-4.284212747,-4.459215636,-4.284212747,0.0,0.0,0.11539871999999995,0,False,4.40550660843317,11.413952086224379,22.84384214,90.0,90.0,89.90033197941274,1148.683533446306,
2.7253000000000003,2dm-4822,mp-510350,mp-510350,top-down,SbN9,N9 Sb1,AB9,N-Sb,2,mp-510350_top-down-relax,147,P-3,N|Sb,147,P-3,-3,trigonal,spglib,-P 3,2.7253000000000003,-1.8965,-4.6218,True,False,-146.28502346,-7.314251173,-140.95541357,-7.047770678499999,-7.314251173,-7.047770678499999,0.0,0.0,,0.2557499233580005,False,6.98383291,6.983832894950296,24.954535,90.0,90.0,59.99999585182485,1054.0659266607722,
4.2684,2dm-4823,mp-976349,mp-976349,top-down,LuH2ClO2,Cl1 H2 Lu1 O2,ABC2D2,Cl-H-Lu-O,4,mp-976349_top-down-relax,11,P2_1/m,Cl|H|Lu|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,4.2684,-0.7199,-4.9883,True,False,-70.84956914,-5.904130761666667,-65.34204922,-5.445170768333334,-5.904130761666667,-5.445170768333334,0.0,0.0,0.09246656624999972,0.03720462416666681,False,3.46279713,6.15919698,25.356487,90.0,90.0,90.0,540.8044130630441,
4.401,2dm-4824,mp-998591,mp-998591,top-down,LiSnCl3,Cl3 Li1 Sn1,ABC3,Cl-Li-Sn,3,mp-998591_top-down-relax,143,P3,Cl|Li|Sn,143,P3,3,trigonal,spglib,P 3,4.401,-0.6392,-5.0402,True,False,-17.59166933,-3.518333866,-13.52084039,-2.704168078,-3.518333866,-2.704168078,0.0,0.0,0.2313924230000004,0.09390638150000008,False,6.5670734600000005,6.56707299400589,17.76344426,90.0,90.0,60.00000172198059,663.4398202772105,
2.2241,2dm-4825,mp-990430,mp-990430,top-down,SrTa2H2O7,H2 O7 Sr1 Ta2,AB2C2D7,H-O-Sr-Ta,4,mp-990430_top-down-relax,123,P4/mmm,H|O|Sr|Ta,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,2.2241,-0.7365,-2.9606,False,False,-95.99670848,-7.999725706666666,-88.66941165,-7.3891176375,-7.999725706666666,-7.3891176375,0.0,0.0,0.04473416833333399,0.10563068833333311,False,3.96449317,3.96449317,29.870796,90.0,90.0,90.0,469.4854569530041,
0.0,2dm-4826,mp-744274,mp-744274,top-down,Fe(Si2O3)2,Fe1 O6 Si4,AB4C6,Fe-O-Si,3,mp-744274_top-down-relax,1,P1,Fe|O|Si,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-74.69193999,-6.790176362727272,-68.0438118,-6.185801072727273,-6.790176362727272,-6.185801072727273,4.9938141,4.9938141,0.2800091163636358,0.7927379152272716,True,2.8657088156349677,6.328605682741078,28.248593,90.0,90.0,102.94121265482696,499.3022062156242,
1.3243,2dm-4827,mvc-13330,mvc-13330,top-down,V3O7,O7 V3,A3B7,O-V,2,mvc-13330_top-down-relax,31,Pmn2_1,O|V,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.3243,-4.5588,-5.8831,False,False,-149.5603873,-7.478019365,-128.06999102,-6.403499551,-7.478019365,-6.403499551,1.9989362,1.9989362,,0.07851303650000041,True,5.34966833,10.69944824,24.157802,90.0,90.0,90.0,1382.7563352340574,
1.7269000000000005,2dm-4828,mp-764365,mp-764365,top-down,W(OF)2,F2 O2 W1,AB2C2,F-O-W,3,mp-764365_top-down-relax,38,Amm2,F|O|W,38,Amm2,mm2,orthorhombic,spglib,A 2 -2,1.7269000000000005,-5.4453,-7.1722,False,False,-32.36272224,-6.472544447999999,-27.60920477,-5.521840954,-6.472544447999999,-5.521840954,0.0,0.0,0.07376090300000016,0.00010176999999966796,True,3.8649236687989386,3.8649231402336124,23.767948,90.0,90.0,90.0729090007112,355.0365951029032,
3.0403,2dm-4829,mp-566831,mp-566831,top-down,Bi2Te2WO10,Bi2 O10 Te2 W1,AB2C2D10,Bi-O-Te-W,4,mp-566831_top-down-relax,13,P2/c,Bi|O|Te|W,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.0403,-0.4495,-3.4898,False,False,-181.77836552,-6.059278850666667,-159.31992061,-5.310664020333333,-6.059278850666667,-5.310664020333333,-0.0,-0.0,0.13510383333333298,0.057286594416670944,True,5.59213142,12.45332223,25.507818,90.0,90.0,90.0,1776.3801207314327,
0.0,2dm-4830,mp-764692,mp-764692,top-down,LiVCuO4,Cu1 Li1 O4 V1,ABCD4,Cu-Li-O-V,4,mp-764692_top-down-relax,51,Pmma,Cu|Li|O|V,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-85.15085712,-6.0822040799999995,-68.05560939,-4.861114956428572,-6.0822040799999995,-4.861114956428572,1.0260199,1.0260199,0.30368260071428566,0.26712699857143196,True,6.56216119,8.08054599,22.765887,90.0,90.0,90.0,1207.1804019422455,
2.1069,2dm-4831,mp-765845,mp-765845,top-down,LiVF3,F3 Li1 V1,ABC3,F-Li-V,3,mp-765845_top-down-relax,51,Pmma,F|Li|V,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.1069,-0.3555,-2.4624,False,False,-56.59256156,-5.659256156,-45.63696923,-4.563696923,-5.659256156,-4.563696923,5.9979393,5.9979393,0.10735140299999912,0.128491115000001,True,3.213030506743071,5.94017392,23.303970589870094,90.0,89.7942404012471,90.0,444.77578293176066,
0.3841999999999999,2dm-4832,mvc-3272,mvc-3272,top-down,YMnF5,F5 Mn1 Y1,ABC5,F-Mn-Y,3,mvc-3272_top-down-relax,47,Pmmm,F|Mn|Y,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.3841999999999999,-5.9728,-6.357,False,False,-43.35747915,-6.193925592857143,-34.20170159,-4.88595737,-6.193925592857143,-4.88595737,4.9985836,4.9985836,0.5975606657142851,0.6355732796428564,True,4.47044609,8.38315163,24.392684,90.0,90.0,90.0,914.1506516564892,
0.0,2dm-4833,mp-754112,mp-754112,top-down,CeBrO,Br1 Ce1 O1,ABC,Br-Ce-O,3,mp-754112_top-down-relax,129,P4/nmm,Br|Ce|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-41.90642237,-6.984403728333334,-37.53574549,-6.255957581666666,-6.984403728333334,-6.255957581666666,2.0018458,2.0018458,0.06399403166666673,0,False,3.94659113,3.94659113,25.649321,90.0,90.0,90.0,399.50309087080274,
0.0,2dm-4834,mp-703914,mp-703914,top-down,CuO2,Cu1 O2,AB2,Cu-O,2,mp-703914_top-down-relax,164,P-3m1,Cu|O,164,P-3m1,2/m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-28.3628906,-4.727148433333333,-19.46071379,-3.243452298333333,-4.727148433333333,-3.243452298333333,2.0030667,2.0030667,0.0722049633333337,0.1638738064583345,False,2.9322590657096126,5.081241680059742,19.181254084923488,90.16090410802549,90.01540850008922,89.95356166752752,285.7901899745638,
2.9334,2dm-4835,mp-765913,mp-765913,top-down,LiFePO4,Fe1 Li1 O4 P1,ABCD4,Fe-Li-O-P,4,mp-765913_top-down-relax,51,Pmma,Fe|Li|O|P,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.9334,-2.21,-5.1434,True,False,-91.29138369,-6.520813120714286,-79.33766625,-5.6669761607142854,-6.520813120714286,-5.6669761607142854,7.9995455,7.9995455,0.35131915428571503,0.3126119185714282,True,6.02285161,8.24085458,22.502361,90.0,90.0,90.0,1116.869680747833,
3.3445,2dm-4836,mp-3502,mp-3502,top-down,Zn2Te3O8,O8 Te3 Zn2,A2B3C8,O-Te-Zn,3,mp-3502_top-down-relax,5,C2,O|Te|Zn,5,C2,2,monoclinic,spglib,C 2y,3.3445,-0.5555,-3.9,True,False,-65.74629797,-5.057407536153846,-55.15721586,-4.242862758461539,-5.057407536153846,-4.242862758461539,-0.0,-0.0,,0.08143604105769242,False,5.13219965,7.0322968416185185,24.990787,90.0,90.0,68.5984470750727,839.7534066526052,
0.0,2dm-4837,mvc-572,mvc-572,top-down,Sr2Mn2GaO7,Ga1 Mn2 O7 Sr2,AB2C2D7,Ga-Mn-O-Sr,4,mvc-572_top-down-relax,26,Pmc2_1,Ga|Mn|O|Sr,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-157.31539725,-6.55480821875,-131.38339851,-5.47430827125,-6.55480821875,-5.47430827125,13.9747549,13.9747549,0.014140843333333208,0.2116088407291823,True,5.277639740769606,5.401742628253496,28.767961,90.0,90.0,89.98472096947552,820.1299936108197,
0.0,2dm-4838,mp-690644,mp-690644,top-down,TlInS2,In1 S2 Tl1,ABC2,In-S-Tl,3,mp-690644_top-down-relax,10,P2/m,In|S|Tl,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-12.85467459,-3.2136686475,-8.01094043,-2.0027351075,-3.2136686475,-2.0027351075,1.7e-06,1.7e-06,,0.6577801509375005,False,6.122568088538235,6.150444311415014,20.0,90.0,90.0,114.82326724380168,683.5463668395568,
0.0,2dm-4839,mvc-14047,mvc-14047,top-down,MnS2,Mn1 S2,AB2,Mn-S,2,mvc-14047_top-down-relax,164,P-3m1,Mn|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-19.05287761,-6.350959203333333,-16.35499731,-5.451665770000001,-6.350959203333333,-5.451665770000001,2.9966391,2.9966391,,0,False,3.34673186,3.3467318174869627,22.66818725,90.0,90.0,60.00000946398277,219.88180593281115,
0.0,2dm-4840,mvc-1355,mvc-1355,top-down,Ba2Co3O7,Ba2 Co3 O7,A2B3C7,Ba-Co-O,3,mvc-1355_top-down-relax,47,Pmmm,Ba|Co|O,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-69.59003402,-5.799169501666667,-58.63266712,-4.886055593333333,-5.799169501666667,-4.886055593333333,9.6413143,9.6413143,0.01869902083333308,0.2701359662499865,True,3.727163690332642,3.759407126192071,29.710851,90.0,90.0,89.98575580412319,416.3062249573214,
1.5882,2dm-4841,mp-556135,mp-556135,top-down,GdSI,Gd1 I1 S1,ABC,Gd-I-S,3,mp-556135_top-down-relax,59,Pmmn,Gd|I|S,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.5882,-2.2577,-3.8459,False,False,-50.3880976,-8.398016266666668,-43.27626841,-7.212711401666667,-8.398016266666668,-7.212711401666667,14.0097761,14.0097761,0.05352860166666673,0,False,4.2258285,5.34732734,26.809172,90.0,90.0,90.0,605.8038643542245,
3.8282999999999996,2dm-4842,mp-626378,mp-626378,top-down,As3HO6,As3 H1 O6,AB3C6,As-H-O,3,mp-626378_top-down-relax,4,P2_1,As|H|O,4,P2_1,2,monoclinic,spglib,P 2yb,3.8282999999999996,-1.5266,-5.3549,False,False,-117.2378725,-5.8618936249999996,-108.60017373,-5.4300086865,-5.8618936249999996,-5.4300086865,-0.0,-0.0,,0,False,4.59483914,12.704979595720172,22.415497395825945,89.89489643078981,90.0,90.0,1308.554855469561,
1.4313,2dm-4843,mp-569435,mp-569435,top-down,KBi(PSe3)2,Bi1 K1 P2 Se6,ABC2D6,Bi-K-P-Se,4,mp-569435_top-down-relax,14,P2_1/c,Bi|K|P|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.4313,-1.0851,-2.5164,False,False,-161.36297937,-4.0340744842500005,-142.40115562,-3.5600288905,-4.0340744842500005,-3.5600288905,0.0,0.0,,0.03986800374999966,False,7.68008748,12.18712216,30.412678,90.0,90.0,90.0,2846.5708328019223,
1.0526,2dm-4844,mvc-12615,mvc-12615,top-down,VO2,O2 V1,AB2,O-V,2,mvc-12615_top-down-relax,12,C2/m,O|V,12,C2/m,-1,monoclinic,spglib,-C 2y,1.0526,-4.6436,-5.6962,False,False,-91.65350632,-7.6377921933333335,-78.51551457,-6.5429595475,-7.6377921933333335,-6.5429595475,3.9989164,3.9989164,0.04096804958333422,0.1368491866666659,True,5.231838138556734,5.870296949582348,21.631049078093113,91.02359139564496,89.84395165807206,92.86452332934203,663.4052755571842,
0.09609999999999985,2dm-4845,mvc-2546,mvc-2546,top-down,Ta2TeO8,O8 Ta2 Te1,AB2C8,O-Ta-Te,3,mvc-2546_top-down-relax,13,P2/c,O|Ta|Te,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.09609999999999985,-4.7366,-4.8327,False,False,-173.73708667,-7.897140303181818,-158.66601782,-7.2120917190909095,-7.897140303181818,-7.2120917190909095,0.0,0.0,0.03344085772727201,0.2520025159090906,False,5.225234187824075,5.908990756219643,27.338901,90.0,90.0,89.98892367372225,844.1120781345514,
4.6171999999999995,2dm-4846,mp-768906,mp-768906,top-down,YBrO,Br1 O1 Y1,ABC,Br-O-Y,3,mp-768906_top-down-relax,129,P4/nmm,Br|O|Y,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,4.6171999999999995,0.1186,-4.4986,True,False,-43.53901591,-7.2565026516666675,-39.27045962,-6.5450766033333325,-7.2565026516666675,-6.5450766033333325,0.0,0.0,0.049961201666667954,0.004947033333333017,False,3.84294094,3.84294094,25.642222,90.0,90.0,90.0,378.6893364813739,
2.2661,2dm-4847,mp-971683,mp-971683,top-down,C3N4,C3 N4,A3B4,C-N,2,mp-971683_top-down-relax,5,C2,C|N,5,C2,2,monoclinic,spglib,C 2y,2.2661,-1.7699,-4.036,False,False,-58.73872817,-8.391246881428572,-57.69100412,-8.241572017142857,-8.391246881428572,-8.241572017142857,0.0,0.0,0.07439703190476266,0.10626093256857061,False,4.720130098813706,4.703699280401423,20.78465175273879,89.95994231929296,89.95060379392797,60.10866136203366,400.07480900437537,
2.5071,2dm-4848,mp-626558,mp-626558,top-down,Ti3H2O7,H2 O7 Ti3,A2B3C7,H-O-Ti,3,mp-626558_top-down-relax,6,Pm,H|O|Ti,6,Pm,m,monoclinic,spglib,P -2y,2.5071,-2.6603,-5.1674,False,False,-188.17547265,-7.84064469375,-170.75033982,-7.1145974925,-7.84064469375,-7.1145974925,0.0,0.0,0.0850040991666674,0.1298136495833333,False,3.78322194,9.339006903484542,27.838818309513485,89.80728210651634,90.0,90.0,983.5826422210846,
3.0142,2dm-4849,mp-29839,mp-29839,top-down,Bi2SeO5,Bi2 O5 Se1,AB2C5,Bi-O-Se,3,mp-29839_top-down-relax,39,Aem2,Bi|O|Se,39,Aem2,mm2,orthorhombic,spglib,A 2 -2c,3.0142,0.7006,-2.3136,False,False,-180.34471235,-5.6357722609375,-155.55161147,-4.8609878584375,-5.6357722609375,-4.8609878584375,-0.0,-0.0,0.04623851843749982,0,False,5.50059344,8.68253042138976,29.763915,90.0,90.0,108.4672206220002,1348.2969599422988,
2.2470999999999997,2dm-4850,mp-558456,mp-558456,top-down,Hg3Se4O5,Hg3 O5 Se4,A3B4C5,Hg-O-Se,3,mp-558456_top-down-relax,2,P-1,Hg|O|Se,2,P-1,-1,triclinic,spglib,-P 1,2.2470999999999997,-1.8017,-4.0488,False,False,-91.72677398,-3.8219489158333335,-73.21235728,-3.050514886666667,-3.8219489158333335,-3.050514886666667,-0.0003266,-0.0003266,0.06339829749999959,0,False,7.610129395339202,7.890396927953252,27.976851,90.0,90.0,108.39856907440144,1594.0531484795563,
3.2461999999999995,2dm-4851,mp-4906,mp-4906,top-down,Te2SO7,O7 S1 Te2,AB2C7,O-S-Te,3,mp-4906_top-down-relax,31,Pmn2_1,O|S|Te,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,3.2461999999999995,-2.2242,-5.4704,False,False,-112.25482876,-5.612741438,-101.93620407,-5.0968102035000005,-5.612741438,-5.0968102035000005,-0.0,-0.0,0.10449327349999926,0.03639016150000174,False,4.56208848,9.05777089,28.85277085,90.0,90.0,90.0,1192.2643599256212,
4.6409,2dm-4852,mp-697451,mp-697451,top-down,ZnP2(HO)4,H4 O4 P2 Zn1,AB2C4D4,H-O-P-Zn,4,mp-697451_top-down-relax,51,Pmma,H|O|P|Zn,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,4.6409,-0.0397,-4.6806,True,False,-114.93117473,-5.224144305909091,-106.83477431,-4.856126105,-5.224144305909091,-4.856126105,-0.0,-0.0,0.032260882727272566,0.08675617846590988,False,5.39064779,6.45230643,27.365469,90.0,90.0,90.0,951.8287911968753,
1.2677999999999998,2dm-4853,mp-770028,mp-770028,top-down,LiVBO4,B1 Li1 O4 V1,ABCD4,B-Li-O-V,4,mp-770028_top-down-relax,11,P2_1/m,B|Li|O|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.2677999999999998,-2.544,-3.8118,False,False,-101.53424336,-7.252445954285714,-92.21952403,-6.587108859285714,-7.252445954285714,-6.587108859285714,1.999683,1.999683,0.0549184528571427,0.10296425000000475,True,4.572681616699149,5.845685446985068,24.514415,90.0,90.0,90.0231251578315,655.2814965051382,
0.0,2dm-4854,mp-754978,mp-754978,top-down,CdCu2O3,Cd1 Cu2 O3,AB2C3,Cd-Cu-O,3,mp-754978_top-down-relax,59,Pmmn,Cd|Cu|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-53.63372409,-4.4694770075,-32.19190637,-2.6826588641666667,-4.4694770075,-2.6826588641666667,2.8e-06,2.8e-06,,0.2624225891666665,False,4.04311984,9.50390015,25.125643,90.0,90.0,90.0,965.4630647896942,
0.0,2dm-4855,mp-601716,mp-601716,top-down,FeBiSbS4,Bi1 Fe1 S4 Sb1,ABCD4,Bi-Fe-S-Sb,4,mp-601716_top-down-relax,26,Pmc2_1,Bi|Fe|S|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,,,,-56.70015722,-4.05001123,,-4.05001123,1.4555148,1.4555148,0.20110440178571398,,False,3.52986205,11.16010887,28.8471,90.0,90.0,90.0,1136.3924101624032,
0.0,2dm-4856,mp-945077,mp-945077,top-down,YTe3,Te3 Y1,AB3,Te-Y,2,mp-945077_top-down-relax,129,P4/nmm,Te|Y,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-39.19130068,-4.898912585,-33.60088389,-4.20011048625,-4.898912585,-4.20011048625,-5.8e-06,-5.8e-06,0.06146799500000011,0,False,4.34459196,4.34638346,29.216576,90.0,90.0,90.0,551.7042779149193,
0.0,2dm-4857,mp-616481,mp-616481,top-down,NbFeTe2,Fe1 Nb1 Te2,ABC2,Fe-Nb-Te,3,mp-616481_top-down-relax,53,Pmna,Fe|Nb|Te,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.0,,,False,True,-104.4881677,-6.53051048125,-81.2054444,-5.075340275,-6.53051048125,-5.075340275,7.2087762,7.2087762,0.08283112874999965,0.025336287083333353,False,6.34222339,7.97262279,24.715657,90.0,90.0,90.0,1249.7263050088497,
2.4589,2dm-4858,mvc-11944,mvc-11944,top-down,V2O5,O5 V2,A2B5,O-V,2,mvc-11944_top-down-relax,59,Pmmn,O|V,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.4589,-4.7881,-7.247,False,False,-103.97468146,-7.4267629614285715,-89.24516506,-6.374654647142857,-7.4267629614285715,-6.374654647142857,3.3e-06,3.3e-06,,0.02849240571428524,True,3.61517623,11.4336844,24.289749,90.0,90.0,90.0,1004.0115298886619,
0.7781000000000002,2dm-4859,mp-30971,mp-30971,top-down,CuTe2Cl,Cl1 Cu1 Te2,ABC2,Cl-Cu-Te,3,mp-30971_top-down-relax,17,P222_1,Cl|Cu|Te,17,P222_1,222,orthorhombic,spglib,P 2c 2,0.7781000000000002,-2.1414,-2.9195,False,False,-26.46469736,-3.30808717,-17.04156244,-2.130195305,-3.30808717,-2.130195305,0.0,0.0,0.1257723825000001,0,False,5.07971088,8.09154272,22.718205,90.0,90.0,90.0,933.7795099200915,
3.8544,2dm-4860,mp-555838,mp-555838,top-down,SnPO3F,F1 O3 P1 Sn1,ABCD3,F-O-P-Sn,4,mp-555838_top-down-relax,7,Pc,F|O|P|Sn,7,Pc,m,monoclinic,spglib,P -2yc,3.8544,-0.4241,-4.2785,True,False,-77.15305493,-6.429421244166666,-67.66977183,-5.6391476525,-6.429421244166666,-5.6391476525,-0.0,-0.0,0.05155475875000004,0,False,4.645681066393366,5.96709571114169,24.07387402,90.0,90.0,97.60369206538422,661.4891820981518,
2.0797999999999996,2dm-4861,mp-567809,mp-567809,top-down,AgI,Ag1 I1,AB,Ag-I,2,mp-567809_top-down-relax,129,P4/nmm,Ag|I,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.0797999999999996,-1.4835,-3.5633,True,False,-9.70377039,-2.4259425975,-4.43106134,-1.107765335,-2.4259425975,-1.107765335,-0.0,-0.0,0.08790075499999994,0.033152857499999744,False,4.37207095,4.37207095,23.624085,90.0,90.0,90.0,451.57448852805754,
0.0,2dm-4862,mp-545481,mp-545481,top-down,Ca2Cu(BrO)2,Br2 Ca2 Cu1 O2,AB2C2D2,Br-Ca-Cu-O,4,mp-545481_top-down-relax,123,P4/mmm,Br|Ca|Cu|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-34.655213,-4.950744714285714,-27.18990812,-3.884272588571428,-4.950744714285714,-3.884272588571428,0.0001373,0.0001373,0.04216109571428639,0,False,3.85596615,3.85596615,26.029353,90.0,90.0,90.0,387.01678304379715,
1.5140000000000002,2dm-4863,mp-774160,mp-774160,top-down,NiTeO4,Ni1 O4 Te1,ABC4,Ni-O-Te,3,mp-774160_top-down-relax,10,P2/m,Ni|O|Te,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.5140000000000002,-3.8052,-5.3192,True,False,-31.06228157,-5.177046928333334,-25.03277767,-4.172129611666667,-5.177046928333334,-4.172129611666667,2.0011303,2.0011303,0.06632816499999983,0.05039345499999914,True,3.094316,5.33281515,22.136626,90.0,90.0,90.0,365.28565772020687,
1.0363000000000002,2dm-4864,mp-625405,mp-625405,top-down,V2H3O5,H3 O5 V2,A2B3C5,H-O-V,3,mp-625405_top-down-relax,8,Cm,H|O|V,8,Cm,m,monoclinic,spglib,C -2y,1.0363000000000002,-2.2262,-3.2625,False,False,-64.59226364,-6.459226364,-57.64905558,-5.764905558000001,-6.459226364,-5.764905558000001,2.998244,2.998244,0.1584295659999988,0.11885571225000735,True,3.07275279,6.375088437433651,24.101323,90.0,90.0,103.94538417829162,458.20713182145033,
0.0,2dm-4865,mp-972406,mp-972406,top-down,YbSi2Ni,Ni1 Si2 Yb1,ABC2,Ni-Si-Yb,3,mp-972406_top-down-relax,129,P4/nmm,Ni|Si|Yb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-37.87790703,-4.73473837875,-27.1056696,-3.3882087,-4.73473837875,-3.3882087,3.33e-05,3.33e-05,0.4821061675,0.40901214312499956,False,3.9750206,3.96974281,27.122332,90.0,90.0,90.0,427.9852307034043,
1.4893999999999998,2dm-4866,mp-559864,mp-559864,top-down,InSb2S4Br,Br1 In1 S4 Sb2,ABC2D4,Br-In-S-Sb,4,mp-559864_top-down-relax,11,P2_1/m,Br|In|S|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.4893999999999998,-2.0857,-3.5751,False,False,-64.57739306,-4.03608706625,-56.56438382,-3.53527398875,-4.03608706625,-3.53527398875,0.0,0.0,0.13470782687499971,0.02671583499999919,False,3.88904233,17.79864716,24.225047,90.0,90.0,90.0,1676.8502974028615,
4.8258,2dm-4867,mp-767076,mp-767076,top-down,Sn(PO3)2,O6 P2 Sn1,AB2C6,O-P-Sn,3,mp-767076_top-down-relax,7,Pc,O|P|Sn,7,Pc,m,monoclinic,spglib,P -2yc,4.8258,0.6517,-4.1741,False,False,-123.94598467,-6.885888037222222,-112.75786939,-6.264326077222222,-6.885888037222222,-6.264326077222222,0.0,0.0,0.01724475444444451,0.032985667361111304,False,4.987776945955623,6.990996068233761,25.642864,90.0,90.0,104.68750448963138,864.936364552559,
0.0,2dm-4868,mvc-10874,mvc-10874,top-down,Ba(FeO2)4,Ba1 Fe4 O8,AB4C8,Ba-Fe-O,3,mvc-10874_top-down-relax,162,P-31m,Ba|Fe|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-81.15690376,-6.242838750769232,-64.28230856,-4.944792966153846,-6.242838750769232,-4.944792966153846,18.0012268,18.0012268,0.02770252846153909,0.2276193332211518,True,5.55637444,5.556373850340484,24.443971,90.0,90.0,119.99999777923486,653.5598505782506,
3.4005,2dm-4869,mp-573751,mp-573751,top-down,AlTeCl7,Al1 Cl7 Te1,ABC7,Al-Cl-Te,3,mp-573751_top-down-relax,4,P2_1,Al|Cl|Te,4,P2_1,2,monoclinic,spglib,P 2yb,3.4005,-2.5224,-5.9229,False,,-57.91328636,-3.2174047977777778,-51.0761706,-2.837565033333333,-3.2174047977777778,-2.837565033333333,0.0,0.0,0.07257594416666713,0.006444033611110456,False,6.4788874291467975,12.49740882,26.985197782863366,90.0,89.74921727614644,90.0,2184.951777278887,
0.0,2dm-4870,mp-557136,mp-557136,top-down,Cu3Se2(ClO3)2,Cl2 Cu3 O6 Se2,A2B2C3D6,Cl-Cu-O-Se,4,mp-557136_top-down-relax,12,C2/m,Cl|Cu|O|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-60.8594803,-4.681498484615385,-46.51393686,-3.5779951430769232,-4.681498484615385,-3.5779951430769232,0.0559474,0.0559474,0.04240592461538473,0.0036768923076921922,False,5.421463116614464,5.421462941220315,25.486558,90.0,90.0,69.79461685874571,703.0079260953445,
2.7131999999999996,2dm-4871,mp-761990,mp-761990,top-down,LiNiPO4,Li1 Ni1 O4 P1,ABCD4,Li-Ni-O-P,4,mp-761990_top-down-relax,51,Pmma,Li|Ni|O|P,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.7131999999999996,-2.5327,-5.2459,False,False,-83.08056716,-5.934326225714286,-70.54841358,-5.039172398571429,-5.934326225714286,-5.039172398571429,3.999187,3.999187,,0.3386825396428579,True,5.72347427,8.35028604,21.04729813,90.0,90.0,90.0,1005.9060960835855,
0.0,2dm-4872,mp-8999,mp-8999,top-down,NbNiTe5,Nb1 Ni1 Te5,ABC5,Nb-Ni-Te,3,mp-8999_top-down-relax,51,Pmma,Nb|Ni|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-67.5929211,-4.828065792857143,-52.58161646,-3.7558297471428572,-4.828065792857143,-3.7558297471428572,-1.23e-05,-1.23e-05,0.07868129999999995,0,False,3.72997119,15.14849857,24.601564,90.0,90.0,90.0,1390.0735670677664,
2.1782999999999992,2dm-4873,mp-764694,mp-764694,top-down,LiVF5,F5 Li1 V1,ABC5,F-Li-V,3,mp-764694_top-down-relax,85,P4/n,F|Li|V,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,2.1782999999999992,-4.4682,-6.6465,False,False,-75.30937993,-5.379241423571429,-60.2427523,-4.303053735714285,-5.379241423571429,-4.303053735714285,1.9990226,1.9990226,0.08349641571428634,0.07905526357142545,True,6.71554519,6.71554519,22.2752043,90.0,90.0,90.0,1004.579352489406,
0.7414999999999999,2dm-4874,mp-566329,mp-566329,top-down,Ca3Fe2Cl2O5,Ca3 Cl2 Fe2 O5,A2B2C3D5,Ca-Cl-Fe-O,4,mp-566329_top-down-relax,123,P4/mmm,Ca|Cl|Fe|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.7414999999999999,-0.6403,-1.3818,False,False,-71.76661419,-5.9805511825,-59.187471,-4.93228925,-5.9805511825,-4.93228925,10.0266649,10.0266649,,0.0655415633333325,True,3.87897921,3.87897921,29.49702105,90.0,90.0,90.0,443.8263287818237,
0.0,2dm-4875,mp-775033,mp-775033,top-down,Mn2FeO6,Fe1 Mn2 O6,AB2C6,Fe-Mn-O,3,mp-775033_top-down-relax,12,C2/m,Fe|Mn|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-60.79342398,-6.7548248866666665,-49.51805013,-5.50200557,-6.7548248866666665,-5.50200557,9.9995576,9.9995576,0.06313958222222293,0.09649548576388867,True,2.93282313,7.807219145571631,21.928122,90.0,90.0,100.82603499129874,493.15619992098846,
0.0,2dm-4876,mvc-12866,mvc-12866,top-down,SbO2,O2 Sb1,AB2,O-Sb,2,mvc-12866_top-down-relax,164,P-3m1,O|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.98068144,-5.660227146666667,-15.28054609,-5.093515363333333,-5.660227146666667,-5.093515363333333,5.77e-05,5.77e-05,0.10405691666666694,0.3923068633333333,False,3.41065078,3.410650434527567,21.903194,90.0,90.0,59.999996649279524,220.65436875054735,
4.522399999999999,2dm-4877,mp-604315,mp-604315,top-down,Zn(BH4)2,B2 H8 Zn1,AB2C8,B-H-Zn,3,mp-604315_top-down-relax,26,Pmc2_1,B|H|Zn,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,4.522399999999999,-2.1824,-6.7048,False,False,-84.04711975,-3.820323625,-80.76645908,-3.6712026854545456,-3.820323625,-3.6712026854545456,0.0,0.0,0.02976080772727263,0,False,4.26063516,8.10697777,25.788695,90.0,90.0,90.0,890.7640782410288,
1.9240000000000004,2dm-4878,mvc-688,mvc-688,top-down,V(WO4)2,O8 V1 W2,AB2C8,O-V-W,3,mvc-688_top-down-relax,2,P-1,O|V|W,2,P-1,-1,triclinic,spglib,-P 1,1.9240000000000004,-4.529,-6.453,False,False,-81.80461718,-7.43678338,-71.86668536,-6.5333350327272735,-7.43678338,-6.5333350327272735,0.9977445,0.9977445,0.04893028909090802,0.14612812545455434,True,4.879234400053832,5.231698599008376,25.38474,90.0,90.0,104.41592787344858,627.5856664212818,
0.0,2dm-4879,mp-4628,mp-4628,top-down,ZrSiSe,Se1 Si1 Zr1,ABC,Se-Si-Zr,3,mp-4628_top-down-relax,129,P4/nmm,Se|Si|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-41.29219522,-6.882032536666667,-36.84960708,-6.141601179999999,-6.882032536666667,-6.141601179999999,8.7e-06,8.7e-06,0.08474437666666645,0,False,3.56674339,3.56674339,27.12030035,90.0,90.0,90.0,345.01519703225125,
2.7775,2dm-4880,mp-625075,mp-625075,top-down,AlHO2,Al1 H1 O2,ABC2,Al-H-O,3,mp-625075_top-down-relax,1,P1,Al|H|O,1,P1,1,triclinic,spglib,P 1,2.7775,-0.9134,-3.6909,False,False,-50.41418518,-6.3017731475,-48.13045594,-6.0163069925,-6.3017731475,-6.0163069925,-0.0,-0.0,0.11810682499999992,0.25775604875000013,False,3.0637767580057123,3.6276116264441454,25.13518,90.0,90.0,89.8086224664573,279.35566285018257,
2.5211,2dm-4881,mp-610430,mp-610430,top-down,BiBr3,Bi1 Br3,AB3,Bi-Br,2,mp-610430_top-down-relax,14,P2_1/c,Bi|Br,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.5211,-2.3012,-4.8223,False,False,-46.46921171,-2.904325731875,-35.44162721,-2.215101700625,-2.904325731875,-2.215101700625,0.0,0.0,0.08769642750000006,0.06702132937499972,False,8.02092991,9.84858697,24.383894,90.0,90.0,90.0,1926.2014588290688,
0.8623000000000003,2dm-4882,mvc-14413,mvc-14413,top-down,TeO3,O3 Te1,AB3,O-Te,2,mvc-14413_top-down-relax,187,P-6m2,O|Te,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.8623000000000003,-5.7633,-6.6256,False,False,-18.46850087,-4.6171252175,-16.17410276,-4.04352569,-4.6171252175,-4.04352569,-0.0,-0.0,0.048268600000000106,0.7025427049999999,False,3.75842469,3.7584245119980015,23.59166513,90.0,90.0,119.99999285320841,288.6030671574355,
0.0,2dm-4883,mp-29663,mp-29663,top-down,Si3Ir,Ir1 Si3,AB3,Ir-Si,2,mp-29663_top-down-relax,187,P-6m2,Ir|Si,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-21.46133795,-5.3653344875,-19.26352019,-4.8158800475,-5.3653344875,-4.8158800475,-0.0010082,-0.0010082,0.7351747312499999,1.3328789859374988,False,3.9208424900000005,3.9208427216409567,24.981653,90.0,90.0,120.00000383402832,332.5910851636204,
0.0,2dm-4884,mp-765848,mp-765848,top-down,Co3TeO8,Co3 O8 Te1,AB3C8,Co-O-Te,3,mp-765848_top-down-relax,164,P-3m1,Co|O|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-66.68229099,-5.5568575825,-55.67412222,-4.639510185,-5.5568575825,-4.639510185,11.0297422,11.0297422,0.06263265499999982,0.12923042031249832,True,6.01828452,6.018284622604407,22.07267341,90.0,90.0,60.00000056396908,692.3584709968362,
2.1495,2dm-4885,mp-5625,mp-5625,top-down,Ag2SO4,Ag2 O4 S1,AB2C4,Ag-O-S,3,mp-5625_top-down-relax,21,C222,Ag|O|S,21,C222,222,orthorhombic,spglib,C 2 2,2.1495,-2.8054,-4.9549,False,False,-35.10320449,-5.014743498571429,-27.79256459,-3.9703663700000003,-5.014743498571429,-3.9703663700000003,-0.0,-0.0,0.20105620642857103,0,False,4.94959204,6.290119166631036,21.762309,90.0,90.0,113.16883060616165,622.8936445344193,
6.2646,2dm-4886,mp-7744,mp-7744,top-down,LiSO3F,F1 Li1 O3 S1,ABCD3,F-Li-O-S,4,mp-7744_top-down-relax,12,C2/m,F|Li|O|S,12,C2/m,2/m,monoclinic,spglib,-C 2y,6.2646,-0.6646,-6.9292,True,False,-67.17562928,-5.597969106666667,-59.81929937,-4.984941614166667,-5.597969106666667,-4.984941614166667,-0.0,-0.0,0.048037037499999435,0,False,5.678668812595646,5.678669122166357,25.881,90.0,90.0,83.12018373488516,828.5824914295486,
4.420999999999999,2dm-4887,mp-976713,mp-976713,top-down,HoH2ClO2,Cl1 H2 Ho1 O2,ABC2D2,Cl-H-Ho-O,4,mp-976713_top-down-relax,11,P2_1/m,Cl|H|Ho|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,4.420999999999999,-0.7899,-5.2109,True,False,-70.90052985,-5.9083774875,-65.33476506,-5.444563755,-5.9083774875,-5.444563755,-0.0,-0.0,0.09430378583333354,0.008398018750000347,False,3.54879021,6.20300845,25.459293,90.0,90.0,90.0,560.4398889860475,
1.4095,2dm-4888,mp-553991,mp-553991,top-down,Ti(GaO2)4,Ga4 O8 Ti1,AB4C8,Ga-O-Ti,3,mp-553991_top-down-relax,12,C2/m,Ga|O|Ti,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.4095,-2.8188,-4.2283,True,False,-85.62376651,-6.586443577692307,-70.29449467,-5.407268820769231,-6.586443577692307,-5.407268820769231,0.0,0.0,,0.1271784186538465,False,3.08900008,5.970620866464409,27.278963,90.0,90.0,104.99195376708221,485.98782149422624,
4.2021,2dm-4889,mp-557038,mp-557038,top-down,MnAs2F12,As2 F12 Mn1,AB2C12,As-F-Mn,3,mp-557038_top-down-relax,81,P-4,As|F|Mn,81,P-4,-4,tetragonal,spglib,P -4,4.2021,-3.9,-8.1021,True,False,-71.47060879,-4.764707252666667,-56.26722782,-3.7511485213333335,-4.764707252666667,-3.7511485213333335,5.0022973,5.0022973,0.12014152633333319,0.01669101133332873,True,7.27357066,7.27357066,23.587066,90.0,90.0,90.0,1247.8697203727943,
4.412,2dm-4890,mp-626435,mp-626435,top-down,Al(HO)3,Al1 H3 O3,AB3C3,Al-H-O,3,mp-626435_top-down-relax,1,P1,Al|H|O,1,P1,1,triclinic,spglib,P 1,4.412,-0.0411,-4.4531,False,False,-162.64632466,-5.808797309285715,-156.20277646,-5.578670587857142,-5.808797309285715,-5.578670587857142,0.0,0.0,0.08158847464285834,0.06596390607142855,False,5.143400343910456,8.674119500008318,23.929078710615368,91.18203407090608,89.4000077779663,88.09767934555092,1066.7012237563933,
0.0,2dm-4891,mp-973147,mp-973147,top-down,Mg5Sc,Mg5 Sc1,AB5,Mg-Sc,2,mp-973147_top-down-relax,8,Cm,Mg|Sc,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-12.68654093,-2.1144234883333333,-1.06773018,-0.17795503000000001,-2.1144234883333333,-0.17795503000000001,1.4e-06,1.4e-06,0.2732502766666666,0.29862620666666695,False,3.08927806,6.015834098334558,25.900938190685814,89.32124599401071,90.0,75.12196880836177,465.1854959089364,
0.3677999999999999,2dm-4892,mp-762337,mp-762337,top-down,Li2CuF5,Cu1 F5 Li2,AB2C5,Cu-F-Li,3,mp-762337_top-down-relax,10,P2/m,Cu|F|Li,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.3677999999999999,-6.6048,-6.9726,False,False,-34.0760764,-4.25950955,-24.95444139,-3.11930517375,-4.25950955,-3.11930517375,1.9994758,1.9994758,0.08112333250000026,0.08670225427083356,False,2.8751832795538457,8.564288750332278,22.393047,90.0,90.0,90.01250810981695,551.4041327685718,
0.9763999999999999,2dm-4893,mvc-15503,mvc-15503,top-down,Mg2Ni3O8,Mg2 Ni3 O8,A2B3C8,Mg-Ni-O,3,mvc-15503_top-down-relax,10,P2/m,Mg|Ni|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.9763999999999999,-2.235,-3.2114,False,False,-62.330959,-4.794689153846154,-45.73641596,-3.5181858430769233,-4.794689153846154,-3.5181858430769233,-1.13e-05,-1.13e-05,0.3082742730769228,0.2809525296634616,True,4.897867079837743,5.73887359,21.67419252406752,90.0,89.40203688427123,90.0,609.19022827025,
2.546,2dm-4894,mp-768426,mp-768426,top-down,Ba2YI7,Ba2 I7 Y1,AB2C7,Ba-I-Y,3,mp-768426_top-down-relax,7,Pc,Ba|I|Y,7,Pc,m,monoclinic,spglib,P -2yc,2.546,-1.3984,-3.9444,True,False,-73.44616007,-3.6723080035000004,-60.10024473,-3.0050122365,-3.6723080035000004,-3.0050122365,0.0,0.0,,0.07840512224999951,False,9.31550738084508,15.003737976085713,24.986156,90.0,90.0,90.82255516855487,3491.89098016903,
0.0,2dm-4895,mvc-9130,mvc-9130,top-down,BiMoO5,Bi1 Mo1 O5,ABC5,Bi-Mo-O,3,mvc-9130_top-down-relax,14,P2_1/c,Bi|Mo|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-174.94673638,-6.248097727857143,-147.27624618,-5.259865935,-6.248097727857143,-5.259865935,1.9975015,1.9975015,,0.19265464901785911,True,9.14099929,11.26863147,23.687872,90.0,90.0,90.0,2440.0060252511485,
0.0,2dm-4896,mvc-3234,mvc-3234,top-down,Sr2CrSO3,Cr1 O3 S1 Sr2,ABC2D3,Cr-O-S-Sr,4,mvc-3234_top-down-relax,59,Pmmn,Cr|O|S|Sr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-88.89379988,-6.349557134285715,-77.55218408,-5.53944172,-6.349557134285715,-5.53944172,3.9898294,3.9898294,0.05421468357142878,0.22489542473213664,True,4.0676486781779,3.8730830179156346,31.179681763399536,90.00125344630719,89.99810671124827,90.00182266179621,491.21533870833287,
2.7032,2dm-4897,mp-772318,mp-772318,top-down,Li2Cr2O7,Cr2 Li2 O7,A2B2C7,Cr-Li-O,3,mp-772318_top-down-relax,2,P-1,Cr|Li|O,2,P-1,-1,triclinic,spglib,-P 1,2.7032,-3.5164,-6.2196,False,False,-138.15031369,-6.2795597131818175,-118.31143074,-5.377792306363637,-6.2795597131818175,-5.377792306363637,-3.1e-06,-3.1e-06,,0.05973430791666701,True,7.336736324787081,10.57327443146738,22.110211501466658,91.18122802127994,90.74170965416663,73.19357323706821,1641.510408573868,
1.6715,2dm-4898,mp-764277,mp-764277,top-down,VO2F,F1 O2 V1,ABC2,F-O-V,3,mp-764277_top-down-relax,7,Pc,F|O|V,7,Pc,m,monoclinic,spglib,P -2yc,1.6715,-4.8586,-6.5301,True,False,-54.03516712,-6.75439589,-45.36219224,-5.67027403,-6.75439589,-5.67027403,-0.0,-0.0,0.12841430875000004,0.05727660479166641,True,4.95542413,5.147477260932347,22.598155513198233,90.08491673295212,90.0,90.0,576.4316042932861,
0.4124000000000001,2dm-4899,mp-574169,mp-574169,top-down,TiGeTe6,Ge1 Te6 Ti1,ABC6,Ge-Te-Ti,3,mp-574169_top-down-relax,11,P2_1/m,Ge|Te|Ti,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.4124000000000001,-1.5489,-1.9613,False,False,-67.44992458,-4.21562028625,-53.05441313,-3.315900820625,-4.21562028625,-3.315900820625,-7e-07,-7e-07,,0,False,3.9387465057632833,17.87342831393931,24.689584472536016,90.05185385731497,90.06866269184688,90.00848423189926,1738.1176909923915,
0.0,2dm-4900,mp-760546,mp-760546,top-down,LiCu2(CO3)2,C2 Cu2 Li1 O6,AB2C2D6,C-Cu-Li-O,4,mp-760546_top-down-relax,1,P1,C|Cu|Li|O,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-70.86745392,-6.442495810909091,-60.17455986,-5.470414532727273,-6.442495810909091,-5.470414532727273,0.6792659,0.6792659,0.05324966272727227,0.07052696102272904,False,4.844248788353306,5.052310064969278,23.563065,90.0,90.0,61.56295513532823,507.1138548196885,
2.5953,2dm-4901,mp-625996,mp-625996,top-down,NaHO,H1 Na1 O1,ABC,H-Na-O,3,mp-625996_top-down-relax,6,Pm,H|Na|O,6,Pm,m,monoclinic,spglib,P -2y,2.5953,-0.7852,-3.3805,True,False,-26.72115994,-4.453526656666667,-22.36410012,-3.72735002,-4.453526656666667,-3.72735002,-0.0,-0.0,0.07036925000000016,0.08836991166666675,False,3.29694424,3.50815712,23.48627,90.0,90.0,90.0,271.6468587261097,
2.9434000000000005,2dm-4902,mp-625072,mp-625072,top-down,Ni(HO)2,H2 Ni1 O2,AB2C2,H-Ni-O,3,mp-625072_top-down-relax,156,P3m1,H|Ni|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.9434000000000005,-1.5904,-4.5338,False,False,-23.16858615,-4.63371723,-18.92280379,-3.784560758,-4.63371723,-3.784560758,1.9997848,1.9997848,0.086552572,0.2709140899999989,True,3.37976276,3.3797627782518243,22.49539285,90.0,90.0,119.99999982135861,222.5341409619709,
0.0,2dm-4903,mp-581693,mp-581693,top-down,BiS,Bi1 S1,AB,Bi-S,2,mp-581693_top-down-relax,13,P2/c,Bi|S,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-97.49968548,-4.062486895,-75.60659614,-3.1502748391666664,-4.062486895,-3.1502748391666664,-0.0,-0.0,0.01056370166666687,0.23650469291666543,False,5.751515648473623,17.896908978626577,23.120892,90.0,90.0,94.46123792255284,2372.7232774659765,
0.22080000000000055,2dm-4904,mp-510752,mp-510752,top-down,CuO,Cu1 O1,AB,Cu-O,2,mp-510752_top-down-relax,26,Pmc2_1,Cu|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.22080000000000055,-3.784,-4.0048,False,False,-39.57968732,-4.947460915,-23.91096546,-2.9888706825,-4.947460915,-2.9888706825,-1.15e-05,-1.15e-05,0.06828134937499986,0.17219477500000036,False,2.80957656,6.56856275,23.702859,90.0,90.0,90.0,437.43341696808756,
4.4536999999999995,2dm-4905,mp-554002,mp-554002,top-down,Al(HO)3,Al1 H3 O3,AB3C3,Al-H-O,3,mp-554002_top-down-relax,1,P1,Al|H|O,1,P1,1,triclinic,spglib,P 1,4.4536999999999995,-0.352,-4.8057,False,,-81.2631317,-5.804509407142858,-78.04274874,-5.574482052857142,-5.804509407142858,-5.574482052857142,-0.0,-0.0,0.08435481928571509,0.07025180821428556,False,4.953843758323283,5.107489816804798,23.979321,90.0,90.0,118.00787354748849,535.6608237760269,
0.21589999999999998,2dm-4906,mp-995181,mp-995181,top-down,SnGe,Ge1 Sn1,AB,Ge-Sn,2,mp-995181_top-down-relax,156,P3m1,Ge|Sn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.21589999999999998,-2.8284,-3.0443,True,False,-7.64691464,-3.82345732,-2.83456335,-1.417281675,-3.82345732,-1.417281675,0.0,0.0,0.0009878350000001035,0.4926145049999997,False,4.36080574,4.360804942837359,21.07776426,90.0,90.0,119.9999984613378,347.1271505171195,
0.0,2dm-4907,mp-571471,mp-571471,top-down,NbCoTe2,Co1 Nb1 Te2,ABC2,Co-Nb-Te,3,mp-571471_top-down-relax,14,P2_1/c,Co|Nb|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-99.87300792,-6.242062995,-80.30692868,-5.0191830425,-6.242062995,-5.0191830425,0.5961324,0.5961324,0.07842657687499965,0.007273971874999674,False,6.36215863,7.7683958,24.681557,90.0,90.0,90.0,1219.8555070682257,
2.4375999999999998,2dm-4908,mp-676673,mp-676673,top-down,NaClO2,Cl1 Na1 O2,ABC2,Cl-Na-O,3,mp-676673_top-down-relax,8,Cm,Cl|Na|O,8,Cm,m,monoclinic,spglib,C -2y,2.4375999999999998,-1.2296,-3.6672,True,False,-30.52365592,-3.81545699,-23.59436502,-2.9492956275,-3.81545699,-2.9492956275,-0.0,-0.0,,0.3102409662499994,False,6.4192648031097095,6.557034396827337,19.914916189883524,89.9655879712714,90.00688587915168,90.03802237320232,838.2451689597976,
0.0,2dm-4909,mvc-10952,mvc-10952,top-down,MoO2,Mo1 O2,AB2,Mo-O,2,mvc-10952_top-down-relax,191,P6/mmm,Mo|O,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-15.96996979,-5.323323263333333,-12.884353,-4.294784333333333,-5.323323263333333,-4.294784333333333,0.8863058,0.8863058,0.0975747733333332,2.0929141616666644,True,3.06822815,3.068228765207337,23.553972,90.0,90.0,119.99999347503122,192.03049527781934,
0.0,2dm-4910,mp-978259,mp-978259,top-down,Mg2As,As1 Mg2,AB2,As-Mg,2,mp-978259_top-down-relax,59,Pmmn,As|Mg,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-16.09623953,-2.682706588333333,-8.48564918,-1.4142748633333333,-2.682706588333333,-1.4142748633333333,1.811446,1.811446,,0.45937528875,False,4.22280173,4.6257385,26.364527,90.0,90.0,90.0,514.9935061040336,
5.2989999999999995,2dm-4911,mp-755689,mp-755689,top-down,ErClO,Cl1 Er1 O1,ABC,Cl-Er-O,3,mp-755689_top-down-relax,59,Pmmn,Cl|Er|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,5.2989999999999995,-0.3326,-5.6316,True,False,-41.28585951,-6.880976585,-36.29371553,-6.048952588333333,-6.880976585,-6.048952588333333,0.0,0.0,0.040425264999999655,0,False,3.71925642,4.12641255,25.87925002,90.0,90.0,90.0,397.1736731250468,
1.5367,2dm-4912,mp-9996,mp-9996,top-down,SiP2,P2 Si1,AB2,P-Si,2,mp-9996_top-down-relax,26,Pmc2_1,P|Si,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.5367,-1.3391,-2.8758,False,False,-66.45246964,-5.537705803333334,-65.7096001,-5.475800008333334,-5.537705803333334,-5.475800008333334,-0.0,-0.0,0.062476844166666545,0,False,3.46530004,10.24377864,25.607718,90.0,90.0,90.0,909.0167949542302,
1.7854999999999999,2dm-4913,mp-570084,mp-570084,top-down,Hg3AsSe4I,As1 Hg3 I1 Se4,ABC3D4,As-Hg-I-Se,4,mp-570084_top-down-relax,156,P3m1,As|Hg|I|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.7854999999999999,-2.4318,-4.2173,True,False,-22.82564085,-2.5361823166666664,-15.16352912,-1.6848365688888889,-2.5361823166666664,-1.6848365688888889,-0.0,-0.0,0.14035656388888884,0.009418482361110758,False,7.75249918,7.7524987879520095,23.509906,90.0,90.0,120.00000167285978,1223.6718038793258,
1.5629000000000002,2dm-4914,mp-559071,mp-559071,top-down,Ag2Bi2S3Cl2,Ag2 Bi2 Cl2 S3,A2B2C2D3,Ag-Bi-Cl-S,4,mp-559071_top-down-relax,2,P-1,Ag|Bi|Cl|S,2,P-1,-1,triclinic,spglib,-P 1,1.5629000000000002,-0.8734,-2.4363,False,False,-133.70196568,-3.7139434911111113,-100.04657177,-2.7790714380555555,-3.7139434911111113,-2.7790714380555555,-0.0,-0.0,0.06942564249999972,0.013190336111110756,False,7.23144985792126,11.269965447088172,28.786849,90.0,90.0,89.81268907413953,2346.063553226923,
1.9476,2dm-4915,mvc-7369,mvc-7369,top-down,WO2,O2 W1,AB2,O-W,2,mvc-7369_top-down-relax,12,C2/m,O|W,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.9476,-2.552,-4.4996,False,False,-89.81601944,-7.484668286666667,-78.71382511,-6.5594854258333335,-7.484668286666667,-6.5594854258333335,7.9965486,7.9965486,0.042474075416667034,0.2392209550000004,True,5.827387012211096,6.314525530857672,21.888907,90.0,90.0,90.00034920922694,805.4501398850055,
0.9071999999999999,2dm-4916,mp-9912,mp-9912,top-down,Li2CeP2,Ce1 Li2 P2,AB2C2,Ce-Li-P,3,mp-9912_top-down-relax,164,P-3m1,Ce|Li|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9071999999999999,-0.7347,-1.6419,True,False,-24.93288012,-4.986576024,-22.05872562,-4.411745124,-4.986576024,-4.411745124,0.0,0.0,0.1796328099999993,0.11046086850000059,False,4.09577268,4.095772732822118,24.93337095,90.0,90.0,119.99999957337927,362.2290919211944,
3.7655000000000003,2dm-4917,mp-755336,mp-755336,top-down,NdIO,I1 Nd1 O1,ABC,I-Nd-O,3,mp-755336_top-down-relax,129,P4/nmm,I|Nd|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.7655000000000003,0.506,-3.2595,False,False,-38.58245454,-6.43040909,-34.54113042,-5.75685507,-6.43040909,-5.75685507,-0.0,-0.0,0.05046357166666571,0,False,4.07448042,4.07448042,26.217684,90.0,90.0,90.0,435.25001514865494,
3.6174,2dm-4918,mp-559208,mp-559208,top-down,SrTiSi2O7,O7 Si2 Sr1 Ti1,ABC2D7,O-Si-Sr-Ti,4,mp-559208_top-down-relax,51,Pmma,O|Si|Sr|Ti,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,3.6174,0.1638,-3.4536,False,False,-173.96898123,-7.907680965,-160.73609823,-7.306186283181819,-7.907680965,-7.306186283181819,0.0,0.0,0.11214130590908944,0.07224112896969892,False,5.4809161,7.12513615,25.01257476,90.0,90.0,90.0,976.797908946628,
1.3041,2dm-4919,mp-765936,mp-765936,top-down,Co3NiO8,Co3 Ni1 O8,AB3C8,Co-Ni-O,3,mp-765936_top-down-relax,164,P-3m1,Co|Ni|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.3041,-5.2088,-6.5129,False,False,-64.91085031,-5.409237525833333,-51.83053101,-4.3192109175,-5.409237525833333,-4.3192109175,3.0002903,3.0002903,,0.036543182222221304,True,5.61010811,5.610108676858041,21.943771,90.0,90.0,59.99999750496393,598.1145783496083,
0.0,2dm-4920,mvc-2990,mvc-2990,top-down,Ba2TlNi2O7,Ba2 Ni2 O7 Tl1,AB2C2D7,Ba-Ni-O-Tl,4,mvc-2990_top-down-relax,123,P4/mmm,Ba|Ni|O|Tl,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-58.63791522,-4.886492935,-45.25110844,-3.7709257033333334,-4.886492935,-3.7709257033333334,3.1894163,3.1894163,0.024811013333333243,0.3565311403125113,True,3.66407668,3.66437067,30.696077,90.0,90.0,90.0,412.1419558505942,
0.0,2dm-4921,mp-850032,mp-850032,top-down,Fe3S4,Fe3 S4,A3B4,Fe-S,2,mp-850032_top-down-relax,11,P2_1/m,Fe|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-88.35114197,-6.310795855,-71.55199718,-5.110856941428572,-6.310795855,-5.110856941428572,-0.0004991,-0.0004991,0.031144028571428173,0.18394568285714197,False,3.30120751,5.49798463,28.104253,90.0,90.0,90.0,510.0918589264218,
0.0,2dm-4922,mvc-12716,mvc-12716,top-down,ZnCr2S5,Cr2 S5 Zn1,AB2C5,Cr-S-Zn,3,mvc-12716_top-down-relax,59,Pmmn,Cr|S|Zn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-87.02139936,-5.43883746,-71.86231529,-4.491394705625,-5.43883746,-4.491394705625,10.8223969,10.8223969,,0.3083298787499995,False,3.95449965,13.675488941229851,23.593072763102622,89.86970579667309,90.0,90.0,1275.903380975663,
0.0,2dm-4923,mp-996958,mp-996958,top-down,AgHO2,Ag1 H1 O2,ABC2,Ag-H-O,3,mp-996958_top-down-relax,8,Cm,Ag|H|O,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-34.86327261,-4.35790907625,-27.88162755,-3.48520344375,-4.35790907625,-3.48520344375,1.2364726,1.2364726,0.12688373250000007,0.04241057401041726,False,5.658590852579872,5.664647156364559,21.84875532817837,90.4784830754939,90.52127880114308,81.18173313535024,692.0141689132187,
1.9407,2dm-4924,mp-504630,mp-504630,top-down,InTeCl,Cl1 In1 Te1,ABC,Cl-In-Te,3,mp-504630_top-down-relax,14,P2_1/c,Cl|In|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.9407,-1.5267,-3.4674,False,False,-77.20129186,-3.2167204941666667,-52.25545064,-2.1773104433333335,-3.2167204941666667,-2.1773104433333335,-0.0,-0.0,0.10530809583333323,0,False,7.14751508,13.7404074,26.060996,90.0,90.0,90.0,2559.444399593764,
2.7013999999999996,2dm-4925,mp-606382,mp-606382,top-down,Cr(OF)2,Cr1 F2 O2,AB2C2,Cr-F-O,3,mp-606382_top-down-relax,14,P2_1/c,Cr|F|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.7013999999999996,-4.5529,-7.2543,False,False,-113.11701722,-5.655850860999999,-92.00786278,-4.6003931389999995,-5.655850860999999,-4.6003931389999995,0.0001084,0.0001084,0.03770307150000107,0.16933430233333535,True,4.96593621,8.90444938,24.660943,90.0,90.0,90.0,1090.4804532189576,
0.0,2dm-4926,mvc-309,mvc-309,top-down,Sr2TaCu2O7,Cu2 O7 Sr2 Ta1,AB2C2D7,Cu-O-Sr-Ta,4,mvc-309_top-down-relax,26,Pmc2_1,Cu|O|Sr|Ta,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-158.84180309,-6.618408462083334,-131.08324101,-5.4618017087499995,-6.618408462083334,-5.4618017087499995,1.7e-06,1.7e-06,0.021461319583333527,0.3074587908333344,False,5.457319192604122,5.426757377413576,29.14433011010665,90.0269987985766,89.99783123394896,90.53159224235156,863.0880378923688,
3.1066000000000003,2dm-4927,mp-764228,mp-764228,top-down,VOF3,F3 O1 V1,ABC3,F-O-V,3,mp-764228_top-down-relax,7,Pc,F|O|V,7,Pc,m,monoclinic,spglib,P -2yc,3.1066000000000003,-5.2065,-8.3131,True,False,-58.71435699,-5.871435699,-47.50820381,-4.750820381,-5.871435699,-4.750820381,0.0,0.0,0.03631564400000098,0.0392207744999995,True,4.930363696842654,5.673673897730895,23.078564,90.0,90.0,93.43204111946837,644.4251870634532,
2.1824,2dm-4928,mp-569679,mp-569679,top-down,ZnSe,Se1 Zn1,AB,Se-Zn,2,mp-569679_top-down-relax,129,P4/nmm,Se|Zn,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.1824,-2.0672,-4.2496,True,False,-11.72359175,-2.9308979375,-6.08868787,-1.5221719675,-2.9308979375,-1.5221719675,0.0,0.0,0.0849630724999999,0.16168509749999993,False,4.0930628,4.0930628,23.02446372,90.0,90.0,90.0,385.7325956399279,
1.9717999999999996,2dm-4929,mp-627601,mp-627601,top-down,AgSbS2,Ag1 S2 Sb1,ABC2,Ag-S-Sb,3,mp-627601_top-down-relax,7,Pc,Ag|S|Sb,7,Pc,m,monoclinic,spglib,P -2yc,1.9717999999999996,-2.0527,-4.0245,True,False,-62.49751003,-3.906094376875,-49.71899228,-3.1074370175,-3.906094376875,-3.1074370175,-0.0,-0.0,0.09789775749999974,0.09136232437499991,False,5.61126999,17.77602782,22.588229,90.0,90.0,90.0,2253.0875554771956,
2.0925000000000002,2dm-4930,mp-561070,mp-561070,top-down,FeBiO3,Bi1 Fe1 O3,ABC3,Bi-Fe-O,3,mp-561070_top-down-relax,1,P1,Bi|Fe|O,1,P1,1,triclinic,spglib,P 1,2.0925000000000002,-2.3937,-4.4862,True,False,-28.91680706,-5.783361412,-22.09882251,-4.4197645020000005,-5.783361412,-4.4197645020000005,4.9984975,4.9984975,0.08296155799999916,0.4514969952500012,True,5.8911576262669,5.984094571958506,21.065777953893218,90.04682773344565,89.92456730206261,118.67666103162253,651.5458492371693,
3.9486999999999997,2dm-4931,mp-755829,mp-755829,top-down,BSbO3,B1 O3 Sb1,ABC3,B-O-Sb,3,mp-755829_top-down-relax,5,C2,B|O|Sb,5,C2,2,monoclinic,spglib,C 2y,3.9486999999999997,-0.0403,-3.989,True,False,-69.28667506,-6.928667505999999,-65.10500764,-6.510500764,-6.928667505999999,-6.510500764,0.0,0.0,0.06521285250000108,0.06244845141666655,False,4.968604202180999,4.967913620182832,23.899574,90.0,90.0,102.04379112750394,576.9421989112731,
3.9867,2dm-4932,mp-30146,mp-30146,top-down,CaSn2F6,Ca1 F6 Sn2,AB2C6,Ca-F-Sn,3,mp-30146_top-down-relax,2,P-1,Ca|F|Sn,2,P-1,-1,triclinic,spglib,-P 1,3.9867,0.5879,-3.3988,False,False,-93.27538021,-5.181965567222222,-71.62333162,-3.979073978888889,-5.181965567222222,-3.979073978888889,-0.0,-0.0,0.03910379055555557,0.01906120111111065,False,4.383783316626003,7.194240032317506,27.481223,90.0,90.0,92.45950427938598,865.9041154347951,
0.41659999999999986,2dm-4933,mp-673698,mp-673698,top-down,Cu2HgI4,Cu2 Hg1 I4,AB2C4,Cu-Hg-I,3,mp-673698_top-down-relax,10,P2/m,Cu|Hg|I,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.41659999999999986,-2.4228,-2.8394,True,False,-14.78874502,-2.1126778600000002,-4.55989026,-0.6514128942857144,-2.1126778600000002,-0.6514128942857144,-0.0,-0.0,-0.072598572857143,0.20684455857142936,False,7.590757537089287,4.935051177871026,23.773679,90.0,90.0,101.08374749737561,873.9686973840144,
2.503,2dm-4934,mp-30242,mp-30242,top-down,Mg4H2O5,H2 Mg4 O5,A2B4C5,H-Mg-O,3,mp-30242_top-down-relax,164,P-3m1,H|Mg|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.503,1.3943,-1.1087,True,False,-62.6050465,-5.691367863636364,-54.31446142,-4.937678310909091,-5.691367863636364,-4.937678310909091,0.0,0.0,0.02628833090909044,0.02194290545454347,False,3.03843143,3.038430995406418,31.422963,90.0,90.0,119.9999939532292,251.2329568428353,
3.4800999999999997,2dm-4935,mp-696175,mp-696175,top-down,NaAsH4O5,As1 H4 Na1 O5,ABC4D5,As-H-Na-O,4,mp-696175_top-down-relax,11,P2_1/m,As|H|Na|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.4800999999999997,-2.4502,-5.9303,False,False,-113.5654553,-5.16206615,-104.00940045,-4.727700020454545,-5.16206615,-4.727700020454545,0.0,0.0,0.14332317681818196,0.1078518795454535,False,5.80830002,6.36251952,26.956668,90.0,90.0,90.0,996.1950485350274,
4.4534,2dm-4936,mp-721875,mp-721875,top-down,CaB2(HO)8,B2 Ca1 H8 O8,AB2C8D8,B-Ca-H-O,4,mp-721875_top-down-relax,2,P-1,B|Ca|H|O,2,P-1,-1,triclinic,spglib,-P 1,4.4534,-0.188,-4.6414,False,False,-224.65015815,-5.911846267105264,-214.56176403,-5.64636221131579,-5.911846267105264,-5.64636221131579,0.0,0.0,0.07389517210526275,0.07979046697368197,False,5.67157475586706,8.246515270793736,25.901384895660808,90.15616929752727,90.08621428985444,90.58711083002044,1211.357100624151,
0.0,2dm-4937,mp-557058,mp-557058,top-down,ZnS,S1 Zn1,AB,S-Zn,2,mp-557058_top-down-relax,156,P3m1,S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-79.11994083,-3.29666420125,-50.8506897,-2.1187787375,-3.29666420125,-2.1187787375,1.4898554,1.4898554,,0.21226183374999996,False,3.8117404,3.8117402709349726,76.585695,90.0,90.0,120.00000112007547,963.6623694126911,
4.528499999999999,2dm-4938,mp-29269,mp-29269,top-down,NaSbF4,F4 Na1 Sb1,ABC4,F-Na-Sb,3,mp-29269_top-down-relax,14,P2_1/c,F|Na|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.528499999999999,-0.1576,-4.6861,False,False,-112.22854049,-4.676189187083334,-88.88691707,-3.703621544583333,-4.676189187083334,-3.703621544583333,-0.0,-0.0,,0.01906986541666633,False,5.57907488,8.06989994,26.53364,90.0,90.0,90.0,1194.6128245012035,
1.7477,2dm-4939,mp-778781,mp-778781,top-down,Li2NiO2,Li2 Ni1 O2,AB2C2,Li-Ni-O,3,mp-778781_top-down-relax,164,P-3m1,Li|Ni|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.7477,-0.0147,-1.7624,True,False,-23.55159621,-4.710319242,-18.37602829,-3.6752056580000003,-4.710319242,-3.6752056580000003,2.0004427,2.0004427,0.02051589599999959,0.08348270499999799,True,3.05687518,3.0568745731298805,23.689624,90.0,90.0,60.00000425422476,191.70972457876803,
2.2347,2dm-4940,mp-766952,mp-766952,top-down,LiVF4,F4 Li1 V1,ABC4,F-Li-V,3,mp-766952_top-down-relax,10,P2/m,F|Li|V,10,P2/m,2/m,monoclinic,spglib,-P 2y,2.2347,-3.8403,-6.075,True,False,-33.92273062,-5.653788436666667,-27.50123172,-4.58353862,-5.653788436666667,-4.58353862,1.9982788,1.9982788,0.04982326500000056,0.07406760083333364,True,3.10670343,5.41305231,22.065178,90.0,90.0,90.0,371.06454193418307,
0.07380000000000009,2dm-4941,mp-570268,mp-570268,top-down,MnSbSe2I,I1 Mn1 Sb1 Se2,ABCD2,I-Mn-Sb-Se,4,mp-570268_top-down-relax,10,P2/m,I|Mn|Sb|Se,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.07380000000000009,-1.8265,-1.9003,False,False,-46.23162254,-4.6231622539999995,-37.78018821,-3.778018821,-4.6231622539999995,-3.778018821,10.0059557,10.0059557,0.1899951360000003,0.07239779149999936,False,3.92314356,10.52934485,25.584434,90.0,90.0,90.0,1056.8451624720105,
0.7595999999999998,2dm-4942,mp-29567,mp-29567,top-down,CuSe2Br,Br1 Cu1 Se2,ABC2,Br-Cu-Se,3,mp-29567_top-down-relax,17,P222_1,Br|Cu|Se,17,P222_1,222,orthorhombic,spglib,P 2c 2,0.7595999999999998,-2.9958,-3.7554,False,False,-27.0952544,-3.3869068,-18.32878846,-2.2910985575,-3.3869068,-2.2910985575,-0.0,-0.0,0.09946574937500019,0,False,4.93934081,7.80338069,23.08857,90.0,90.0,90.0,889.9156068726573,
1.2031999999999998,2dm-4943,mp-567798,mp-567798,top-down,Hg4AsI5,As1 Hg4 I5,AB4C5,As-Hg-I,3,mp-567798_top-down-relax,125,P4/nbm,As|Hg|I,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,1.2031999999999998,-2.0899,-3.2931,True,False,-31.57275618,-1.578637809,-13.44135479,-0.6720677395,-1.578637809,-0.6720677395,0.0,0.0,,0.017739819312499794,False,8.580344581621045,8.58034465192066,26.884767,90.0,90.0,90.15377895023722,1979.3116218808896,
0.0,2dm-4944,mp-655834,mp-655834,top-down,MnSbSe2Br,Br1 Mn1 Sb1 Se2,ABCD2,Br-Mn-Sb-Se,4,mp-655834_top-down-relax,10,P2/m,Br|Mn|Sb|Se,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-94.69824162,-4.734912081,-78.32389212,-3.916194606,-4.734912081,-3.916194606,19.8438295,19.8438295,,0.10213490099999945,False,3.9091915966860964,9.743856617592801,37.539708,90.0,90.0,90.07246667988058,1429.908948275962,
1.122,2dm-4945,mp-672372,mp-672372,top-down,K2S5,K2 S5,A2B5,K-S,2,mp-672372_top-down-relax,4,P2_1,K|S,4,P2_1,2,monoclinic,spglib,P 2yb,1.122,-1.3488,-2.4708,False,False,-52.76007085,-3.768576489285714,-46.5021272,-3.321580514285714,-3.768576489285714,-3.321580514285714,-0.0,-0.0,,0.08407918750000043,False,6.63384957,8.51922779,25.190317,90.0,90.0,90.0,1423.6377079941283,
3.5573999999999995,2dm-4946,mp-753800,mp-753800,top-down,NbOF3,F3 Nb1 O1,ABC3,F-Nb-O,3,mp-753800_top-down-relax,2,P-1,F|Nb|O,2,P-1,-1,triclinic,spglib,-P 1,3.5573999999999995,-4.7882,-8.3456,False,False,-140.45486318,-7.022743158999999,-119.57347834,-5.978673917,-7.022743158999999,-5.978673917,-0.0,-0.0,0.03695375350000063,0.013250875500000703,False,7.722625618980106,8.752670115534293,25.511724,90.0,90.0,98.99277049887888,1703.2325665820892,
0.0,2dm-4947,mp-864790,mp-864790,top-down,Nd2BC,B1 C1 Nd2,ABC2,B-C-Nd,3,mp-864790_top-down-relax,12,C2/m,B|C|Nd,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-51.61081386,-6.4513517325,-45.87014654,-5.7337683175,-6.4513517325,-5.7337683175,1.4810739,1.4810739,0.26694998999999964,0.1636059884374994,False,3.61376863,7.374046683441216,23.428228,90.0,90.0,104.18378408606848,605.2852399116566,
0.0,2dm-4948,mp-569610,mp-569610,top-down,CoI2,Co1 I2,AB2,Co-I,2,mp-569610_top-down-relax,164,P-3m1,Co|I,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.08896097,-3.36298699,-7.38476653,-2.4615888433333333,-3.36298699,-2.4615888433333333,2.7448371,2.7448371,0.0884202833333334,0.01971728333333367,False,3.9390234,3.939023632245333,23.069546,90.0,90.0,120.00000644756751,309.98936785514144,
0.0,2dm-4949,mp-767022,mp-767022,top-down,Cr(PO4)2,Cr1 O8 P2,AB2C8,Cr-O-P,3,mp-767022_top-down-relax,2,P-1,Cr|O|P,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,False,-73.93618292,-6.721471174545454,-67.11945104,-6.101768276363637,-6.721471174545454,-6.101768276363637,-0.0195438,-0.0195438,0.20721387499999988,0.2981767183522841,True,4.86388714138703,5.01300123053104,26.000365,90.0,90.0,63.70664350664277,568.367648400394,
0.0,2dm-4950,mp-753211,mp-753211,top-down,FeCuS2,Cu1 Fe1 S2,ABC2,Cu-Fe-S,3,mp-753211_top-down-relax,156,P3m1,Cu|Fe|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-21.69253257,-5.4231331425,-15.1901269,-3.797531725,-5.4231331425,-3.797531725,3.7258282,3.7258282,0.07132003500000028,0.16016077374999949,False,3.7846024114319725,3.7853837287863357,22.965645,90.0,90.0,60.102455286287,285.2245446077416,
4.1711,2dm-4951,mp-555462,mp-555462,top-down,Al(HO)3,Al1 H3 O3,AB3C3,Al-H-O,3,mp-555462_top-down-relax,2,P-1,Al|H|O,2,P-1,-1,triclinic,spglib,-P 1,4.1711,-0.0294,-4.2005,False,False,-162.40417052,-5.800148947142858,-155.95768869,-5.569917453214286,-5.800148947142858,-5.569917453214286,0.0,0.0,0.07386978428571389,0.07461226821428557,False,5.007339730842084,8.818228396242052,24.011012,90.0,90.0,89.71522213699691,1060.2139181948526,
0.0,2dm-4952,mp-979964,mp-979964,top-down,YbH2ClO2,Cl1 H2 O2 Yb1,ABC2D2,Cl-H-O-Yb,4,mp-979964_top-down-relax,11,P2_1/m,Cl|H|O|Yb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-58.43650649,-4.869708874166666,-52.94124554,-4.411770461666666,-4.869708874166666,-4.411770461666666,2.0006569,2.0006569,0.07760521666666698,0.15192245591666698,False,3.54187506,6.06788595,25.492069,90.0,90.0,90.0,547.867744162924,
0.2120000000000002,2dm-4953,mp-555844,mp-555844,top-down,MnSbS2Cl,Cl1 Mn1 S2 Sb1,ABCD2,Cl-Mn-S-Sb,4,mp-555844_top-down-relax,26,Pmc2_1,Cl|Mn|S|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.2120000000000002,-2.2279,-2.4399,False,,,,-44.09984982,-4.409984982,,-4.409984982,10.0167694,10.0167694,0.20416980650000038,,False,3.66651041,9.95385917,25.277452,90.0,90.0,90.0,922.524074951365,
2.7838000000000003,2dm-4954,mp-779943,mp-779943,top-down,VOF3,F3 O1 V1,ABC3,F-O-V,3,mp-779943_top-down-relax,7,Pc,F|O|V,7,Pc,m,monoclinic,spglib,P -2yc,2.7838000000000003,-5.7603,-8.5441,False,False,-58.84955783,-5.8849557830000006,-47.60564742,-4.760564742,-5.8849557830000006,-4.760564742,0.0,0.0,0.052635326999999954,0.025700690499999013,True,5.22111646,5.429319624903494,23.191174281136785,89.63157495058265,90.0,90.0,657.3891787203273,
2.9791999999999996,2dm-4955,mp-753670,mp-753670,top-down,CaPbI4,Ca1 I4 Pb1,ABC4,Ca-I-Pb,3,mp-753670_top-down-relax,10,P2/m,Ca|I|Pb,10,P2/m,2/m,monoclinic,spglib,-P 2y,2.9791999999999996,-1.0066,-3.9858,False,False,-18.71452472,-3.1190874533333335,-13.63547821,-2.272579701666667,-3.1190874533333335,-2.272579701666667,0.0,0.0,0.08502863333333321,0.005142612083333109,False,4.51726610951824,7.90899550036602,23.81604750427166,89.96618186797156,89.98679509929744,90.03703251523679,850.8764697209468,
2.3496,2dm-4956,mp-764219,mp-764219,top-down,CrOF,Cr1 F1 O1,ABC,Cr-F-O,3,mp-764219_top-down-relax,59,Pmmn,Cr|F|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.3496,-3.251,-5.6006,True,False,-42.41313923,-7.068856538333333,-35.01758376,-5.83626396,-7.068856538333333,-5.83626396,6.0006601,6.0006601,0.05168888666666671,0.012460473888889823,True,3.0355925,3.93206752,24.276136,90.0,90.0,90.0,289.7637141637747,
0.0,2dm-4957,mp-676518,mp-676518,top-down,In3SbTe2,In3 Sb1 Te2,AB2C3,In-Sb-Te,3,mp-676518_top-down-relax,129,P4/nmm,In|Sb|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-39.20248722,-3.266873935,-23.06399259,-1.9219993825000001,-3.266873935,-1.9219993825000001,1.4e-06,1.4e-06,-0.41631822416666675,0.36402028472222225,False,4.397918684567141,4.405854855542105,35.416978,90.0,90.0,90.29376696554132,686.2512907484567,
0.8538999999999999,2dm-4958,mp-29520,mp-29520,top-down,LiAuI4,Au1 I4 Li1,ABC4,Au-I-Li,3,mp-29520_top-down-relax,2,P-1,Au|I|Li,2,P-1,-1,triclinic,spglib,-P 1,0.8538999999999999,-3.0062,-3.8601,False,False,-13.87611649,-2.3126860816666666,-10.00401516,-1.66733586,-2.3126860816666666,-1.66733586,-0.0,-0.0,0.10029680916666672,0.0008328675000002228,False,4.340555506269268,7.075679174512067,23.691292,90.0,90.0,86.6895652327873,726.4017592607372,
0.0,2dm-4959,mp-604915,mp-604915,top-down,CrSe,Cr1 Se1,AB,Cr-Se,2,mp-604915_top-down-relax,129,P4/nmm,Cr|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-27.47954888,-6.86988722,-22.08347145,-5.5208678625,-6.86988722,-5.5208678625,0.6523783,0.6523783,0.10243953999999977,0.1277398158333325,False,3.51333249,3.51333249,23.354627,90.0,90.0,90.0,288.2779594750045,
0.0,2dm-4960,mp-973199,mp-973199,top-down,Sb3Pb,Pb1 Sb3,AB3,Pb-Sb,2,mp-973199_top-down-relax,187,P-6m2,Pb|Sb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-13.59250903,-3.3981272575,-9.30291539,-2.3257288475,-3.3981272575,-2.3257288475,-0.0,-0.0,,0.6264587587499997,False,6.42266904,6.422669118867053,20.0,90.0,90.0,120.00000396159074,714.4826747045608,
1.4662000000000006,2dm-4961,mp-756342,mp-756342,top-down,AgBrO4,Ag1 Br1 O4,ABC4,Ag-Br-O,3,mp-756342_top-down-relax,81,P-4,Ag|Br|O,81,P-4,-4,tetragonal,spglib,P -4,1.4662000000000006,-4.0097,-5.4759,False,False,-22.49971867,-3.7499531116666667,-17.10508446,-2.85084741,-3.7499531116666667,-2.85084741,0.0,0.0,0.13711421000000001,0.06546176163194506,False,4.90621096,4.90621096,21.851947,90.0,90.0,90.0,525.9961618048779,
3.0125,2dm-4962,mp-850469,mp-850469,top-down,LiCrSiO4,Cr1 Li1 O4 Si1,ABCD4,Cr-Li-O-Si,4,mp-850469_top-down-relax,11,P2_1/m,Cr|Li|O|Si,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.0125,-1.3183,-4.3308,False,False,-101.21355961,-7.229539972142858,-91.18184523,-6.512988944999999,-7.229539972142858,-6.512988944999999,6.0070915,6.0070915,0.11222406285714381,0.11369425857142978,True,4.71867544,6.2096408,24.428533,90.0,90.0,90.0,715.7872740429884,
0.04310000000000036,2dm-4963,mp-30033,mp-30033,top-down,CoBr2,Br2 Co1,AB2,Br-Co,2,mp-30033_top-down-relax,164,P-3m1,Br|Co,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.04310000000000036,-3.7253,-3.7684,False,False,-11.22661294,-3.7422043133333336,-8.58518282,-2.861727606666667,-3.7422043133333336,-2.861727606666667,2.9997479,2.9997479,0.07510835999999976,0,False,3.70174282,3.7017436015922462,22.858078,90.0,90.0,120.00000161824222,271.25822278616437,
2.6639,2dm-4964,mp-998560,mp-998560,top-down,InSnCl3,Cl3 In1 Sn1,ABC3,Cl-In-Sn,3,mp-998560_top-down-relax,8,Cm,Cl|In|Sn,8,Cm,m,monoclinic,spglib,C -2y,2.6639,-1.2286,-3.8925,True,False,-16.77852029,-3.3557040579999997,-11.19650609,-2.239301218,-3.3557040579999997,-2.239301218,0.0,0.0,0.09476109199999971,0.040915978999999325,False,5.568470610893633,5.558673213175319,22.640169,90.0,90.0,88.52235449117552,700.5550951758513,
3.9823999999999997,2dm-4965,mp-570418,mp-570418,top-down,YbI2,I2 Yb1,AB2,I-Yb,2,mp-570418_top-down-relax,164,P-3m1,I|Yb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.9823999999999997,-0.4366,-4.419,False,False,-9.55676586,-3.1855886200000003,-7.07451701,-2.3581723366666667,-3.1855886200000003,-2.3581723366666667,0.0,0.0,0.08419959666666665,0,False,4.43576574,4.4357660118655735,23.554197,90.0,90.0,119.99999797256197,401.3619285295579,
0.4844999999999997,2dm-4966,mp-541449,mp-541449,top-down,CrGeTe3,Cr1 Ge1 Te3,ABC3,Cr-Ge-Te,3,mp-541449_top-down-relax,162,P-31m,Cr|Ge|Te,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.4844999999999997,-1.6101,-2.0946,False,False,-48.94520631,-4.894520631000001,-36.33694669,-3.6336946689999996,-4.894520631000001,-3.6336946689999996,6.0023135,6.0023135,0.08919400800000066,0,False,6.909160450000003,6.909159568638528,23.444588,90.0,90.0,60.00000057648871,969.2230648678919,
3.7966999999999995,2dm-4967,mp-626750,mp-626750,top-down,SrH4O3,H4 O3 Sr1,AB3C4,H-O-Sr,3,mp-626750_top-down-relax,1,P1,H|O|Sr,1,P1,1,triclinic,spglib,P 1,3.7966999999999995,-0.5148,-4.3115,False,False,-83.57487202,-5.22342950125,-78.25707134,-4.89106695875,-5.22342950125,-4.89106695875,-0.0,-0.0,0.061603741875000395,0.08334100750000051,False,3.8844676052122598,6.9332374878808976,25.404084,90.0,90.0,102.66642730036156,667.5303921399262,
3.7245999999999997,2dm-4968,mp-754217,mp-754217,top-down,SmIO,I1 O1 Sm1,ABC,I-O-Sm,3,mp-754217_top-down-relax,129,P4/nmm,I|O|Sm,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.7245999999999997,0.5353,-3.1893,False,False,-38.62404933,-6.437341555,-34.27648474,-5.7127474566666665,-6.437341555,-5.7127474566666665,0.0,0.0,0.04931423333333296,0,False,4.02142473,4.02142473,26.150091,90.0,90.0,90.0,422.8955285032773,
3.2204,2dm-4969,mp-559379,mp-559379,top-down,SbTeClO3,Cl1 O3 Sb1 Te1,ABCD3,Cl-O-Sb-Te,4,mp-559379_top-down-relax,31,Pmn2_1,Cl|O|Sb|Te,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,3.2204,-1.025,-4.2454,False,False,-60.6630902,-5.055257516666667,-54.6407317,-4.553394308333334,-5.055257516666667,-4.553394308333334,0.0,0.0,0.14107096583333245,0.042446295531249234,False,5.47585061,7.24845116,24.068145,90.0,90.0,90.0,955.2992298311773,
0.0,2dm-4970,mp-685151,mp-685151,top-down,TiO,O1 Ti1,AB,O-Ti,2,mp-685151_top-down-relax,129,P4/nmm,O|Ti,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-105.67331361,-8.806109467499999,-92.36755352,-7.697296126666667,-8.806109467499999,-7.697296126666667,-8.32e-05,-8.32e-05,-0.042421949166666195,0.17976197250000325,False,2.8209858607871667,2.8210104923234844,33.658466,90.0,90.0,90.02044263896151,267.85508909703964,
0.0,2dm-4971,mp-996999,mp-996999,top-down,CuHO2,Cu1 H1 O2,ABC2,Cu-H-O,3,mp-996999_top-down-relax,31,Pmn2_1,Cu|H|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.0,,,False,True,-39.13956529,-4.89244566125,-30.53440468,-3.816800585,-4.89244566125,-3.816800585,1.9453174,1.9453174,0.09466345624999972,0.10731774406250061,False,2.98475702,3.85565013,25.527928,90.0,90.0,90.0,293.7799596179341,
2.0219,2dm-4972,mp-570136,mp-570136,top-down,CuI,Cu1 I1,AB,Cu-I,2,mp-570136_top-down-relax,164,P-3m1,Cu|I,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.0219,-0.0377,-2.0596,True,False,-11.85353989,-2.9633849725,-4.33895579,-1.0847389475,-2.9633849725,-1.0847389475,-0.0,-0.0,0.06457758000000013,0.0011808449999999304,False,4.14543902,4.145438457226907,23.8053,90.0,90.0,119.9999965110206,354.27891741882496,
1.6602999999999999,2dm-4973,mp-773333,mp-773333,top-down,CrBiO4,Bi1 Cr1 O4,ABC4,Bi-Cr-O,3,mp-773333_top-down-relax,14,P2_1/c,Bi|Cr|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.6602999999999999,-2.2454,-3.9057,False,False,-154.64138066,-6.4433908608333335,-129.78543579,-5.40772649125,-6.4433908608333335,-5.40772649125,3.9990489,3.9990489,0.1225694724999995,0.10187607836805057,True,7.17439856,8.38036428,24.119132,90.0,90.0,90.0,1450.1404632599726,
4.657,2dm-4974,mp-643026,mp-643026,top-down,SrH4(ClO)2,Cl2 H4 O2 Sr1,AB2C2D4,Cl-H-O-Sr,4,mp-643026_top-down-relax,13,P2/c,Cl|H|O|Sr,13,P2/c,2/m,monoclinic,spglib,-P 2yc,4.657,-0.3048,-4.9618,True,False,-84.26992158,-4.68166231,-78.79742259,-4.377634588333333,-4.68166231,-4.377634588333333,-0.0,-0.0,0.09124616777777828,0.05309544944444511,False,6.11830538,6.66136174,24.339186,90.0,90.0,90.0,991.9738367699723,
0.13309999999999977,2dm-4975,mvc-13540,mvc-13540,top-down,Nb2ReO8,Nb2 O8 Re1,AB2C8,Nb-O-Re,3,mvc-13540_top-down-relax,13,P2/c,Nb|O|Re,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.13309999999999977,-4.288,-4.4211,False,False,-187.22481672,-8.510218941818183,-168.46961914,-7.657709960909091,-8.510218941818183,-7.657709960909091,2.0021332,2.0021332,0.030786929999999657,0.264882172727269,False,5.166238579888313,5.924361251028722,27.493174,90.0,90.0,90.13437598057378,841.4720152193842,
2.9436999999999998,2dm-4976,mp-581609,mp-581609,top-down,BiP(PbO2)4,Bi1 O8 P1 Pb4,ABC4D8,Bi-O-P-Pb,4,mp-581609_top-down-relax,2,P-1,Bi|O|P|Pb,2,P-1,-1,triclinic,spglib,-P 1,2.9436999999999998,1.0554,-1.8883,True,False,-169.17700239,-6.042035799642858,-141.72090895,-5.0614610339285715,-6.042035799642858,-5.0614610339285715,-0.0,-0.0,0.05770650714285708,0.0200271158035763,False,6.328975102787657,7.27023592778724,28.515293,90.0,90.0,90.03764362083739,1312.0779478834934,
0.5034999999999998,2dm-4977,mp-774178,mp-774178,top-down,Mn3Co2Te3O16,Co2 Mn3 O16 Te3,A2B3C3D16,Co-Mn-O-Te,4,mp-774178_top-down-relax,1,P1,Co|Mn|O|Te,1,P1,1,triclinic,spglib,P 1,0.5034999999999998,-2.894,-3.3975,False,False,-145.79405789,-6.074752412083334,-124.29209855,-5.178837439583334,-6.074752412083334,-5.178837439583334,16.9973394,16.9973394,,0.09605168134548325,True,6.0986220134903135,6.069539830207428,27.552726,90.0,90.0,61.396260708842924,895.4115589756892,
3.1923999999999997,2dm-4978,mp-557614,mp-557614,top-down,Cd(PO3)2,Cd1 O6 P2,AB2C6,Cd-O-P,3,mp-557614_top-down-relax,4,P2_1,Cd|O|P,4,P2_1,2,monoclinic,spglib,P 2yb,3.1923999999999997,-3.1698,-6.3622,False,False,-115.57103645,-6.420613136111111,-103.53877372,-5.7521540955555555,-6.420613136111111,-5.7521540955555555,-0.0,-0.0,,0.16395876041666657,False,7.32603025,6.46120954,24.923764,90.0,90.0,90.0,1179.7667812196466,
0.0,2dm-4979,mvc-3030,mvc-3030,top-down,Ba2Tl2Co3O10,Ba2 Co3 O10 Tl2,A2B2C3D10,Ba-Co-O-Tl,4,mvc-3030_top-down-relax,1,P1,Ba|Co|O|Tl,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-85.99819693,-5.058717466470589,-69.01733974,-4.059843514117647,-5.058717466470589,-4.059843514117647,10.1301733,10.1301733,,0.5798799025000001,True,3.701625437829216,3.702870674261483,61.366325,90.0,90.0,90.02767565205708,841.1260440065707,
4.1041,2dm-4980,mp-5338,mp-5338,top-down,ZnSeO3,O3 Se1 Zn1,ABC3,O-Se-Zn,3,mp-5338_top-down-relax,29,Pca2_1,O|Se|Zn,29,Pca2_1,mm2,orthorhombic,spglib,P 2c -2ac,4.1041,-1.6396,-5.7437,True,False,-97.76517702,-4.888258851,-79.44609012,-3.9723045059999995,-4.888258851,-3.9723045059999995,-0.0,-0.0,,0.07140087824999952,False,6.55353634,11.22527904,23.365213,90.0,90.0,90.0,1718.8682991069113,
0.0,2dm-4981,mp-9983,mp-9983,top-down,Ta2Se3,Se3 Ta2,A2B3,Se-Ta,2,mp-9983_top-down-relax,11,P2_1/m,Se|Ta,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,False,-75.4782871,-7.54782871,-66.92053494,-6.692053494,-7.54782871,-6.692053494,-0.0,-0.0,,0.030430513666666492,False,3.39170885,9.85131922,23.767107,90.0,90.0,90.0,794.1257492201254,
5.152,2dm-4982,mp-772295,mp-772295,top-down,TmClO,Cl1 O1 Tm1,ABC,Cl-O-Tm,3,mp-772295_top-down-relax,164,P-3m1,Cl|O|Tm,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",5.152,0.2207,-4.9313,False,False,-41.45259434,-6.908765723333333,-36.6927736,-6.115462266666667,-6.908765723333333,-6.115462266666667,0.0,0.0,0.0340650699999987,0,False,3.72448838,3.7244882101883987,26.277434,90.0,90.0,60.00000719583847,315.6798377308152,
1.8108,2dm-4983,mp-29502,mp-29502,top-down,Al2Te3,Al2 Te3,A2B3,Al-Te,2,mp-29502_top-down-relax,14,P2_1/c,Al|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.8108,-0.5522,-2.363,False,False,-76.58695905,-3.8293479525,-67.24235233,-3.3621176165,-3.8293479525,-3.3621176165,-0.0,-0.0,,0,False,7.25745961,12.86614056,24.259049,90.0,90.0,90.0,2265.2007195398164,
2.1525,2dm-4984,mp-762648,mp-762648,top-down,LiFeSiO4,Fe1 Li1 O4 Si1,ABCD4,Fe-Li-O-Si,4,mp-762648_top-down-relax,11,P2_1/m,Fe|Li|O|Si,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.1525,-2.1955,-4.348,False,False,-94.85755206,-6.775539432857143,-83.47469731,-5.962478379285714,-6.775539432857143,-5.962478379285714,9.9986316,9.9986316,,0.13120938999999332,True,4.74613997,6.22897665,24.476918,90.0,90.0,90.0,723.6256918427,
1.4575999999999998,2dm-4985,mp-9254,mp-9254,top-down,Al2Te5,Al2 Te5,A2B5,Al-Te,2,mp-9254_top-down-relax,12,C2/m,Al|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.4575999999999998,-0.9634,-2.421,False,False,-25.44778069,-3.635397241428571,-22.20608086,-3.1722972657142856,-3.635397241428571,-3.1722972657142856,-0.0,-0.0,0.0975663214285718,0.0012427821428571129,False,4.18084534,8.312884451539803,24.078083,90.0,90.0,104.56438200824174,809.9399944828458,
4.1741,2dm-4986,mp-505181,mp-505181,top-down,MnH2SO4,H2 Mn1 O4 S1,ABC2D4,H-Mn-O-S,4,mp-505181_top-down-relax,7,Pc,H|Mn|O|S,7,Pc,m,monoclinic,spglib,P -2yc,4.1741,0.1567,-4.0174,False,False,-97.0323198,-6.0645199875,-87.25644326,-5.45352770375,-6.0645199875,-5.45352770375,10.0009796,10.0009796,0.024158624062500245,0.05134191417928591,True,4.801115886422186,5.772997976468477,25.87267,90.0,90.0,88.78568406117805,716.9474069560043,
0.0,2dm-4987,mp-675214,mp-675214,top-down,Rb2Bi3F11,Bi3 F11 Rb2,A2B3C11,Bi-F-Rb,3,mp-675214_top-down-relax,1,P1,Bi|F|Rb,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-71.91330687,-4.494581679375,-55.04107568,-3.44006723,-4.494581679375,-3.44006723,-0.0051786,-0.0051786,,0.17749989640624975,False,3.9266936382729085,4.377207578981411,36.447367,90.0,90.0,115.25823000367248,566.5626334782595,
0.0,2dm-4988,mp-8998,mp-8998,top-down,TaNiTe5,Ni1 Ta1 Te5,ABC5,Ni-Ta-Te,3,mp-8998_top-down-relax,51,Pmma,Ni|Ta|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-70.58848275,-5.042034482142857,-55.97823014,-3.99844501,-5.042034482142857,-3.99844501,7e-07,7e-07,0.07373581571428556,0,False,3.73602115,15.19287468,24.599429,90.0,90.0,90.0,1396.2857574164277,
2.7074999999999996,2dm-4989,mp-30965,mp-30965,top-down,NaClO2,Cl1 Na1 O2,ABC2,Cl-Na-O,3,mp-30965_top-down-relax,13,P2/c,Cl|Na|O,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.7074999999999996,-0.8627,-3.5702,True,False,-30.71274576,-3.83909322,-23.79910877,-2.97488859625,-3.83909322,-2.97488859625,-0.0,-0.0,,0.2866047362499984,False,6.4651485007675396,6.708357544270399,21.542916,90.0,90.0,115.80711944135388,841.1421732312493,
1.9303000000000003,2dm-4990,mp-29541,mp-29541,top-down,GaTeI7,Ga1 I7 Te1,ABC7,Ga-I-Te,3,mp-29541_top-down-relax,7,Pc,Ga|I|Te,7,Pc,m,monoclinic,spglib,P -2yc,1.9303000000000003,-2.5014,-4.4317,False,False,-38.91862501,-2.162145833888889,-27.02124216,-1.50118012,-2.162145833888889,-1.50118012,0.0,0.0,0.11200695944444461,0,False,7.13208315,19.21415224,24.319578,90.0,90.0,90.0,3332.680342851846,
4.6628,2dm-4991,mp-7991,mp-7991,top-down,BN,B1 N1,AB,B-N,2,mp-7991_top-down-relax,187,P-6m2,B|N,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,4.6628,0.1723,-4.4905,False,False,-17.57380062,-8.78690031,-17.43806713,-8.719033565,-8.78690031,-8.719033565,-0.0,-0.0,,0.00014852750000038384,False,2.50899515,2.508995128362185,20.0,90.0,90.0,120.00000041712735,109.03357836500953,
0.0,2dm-4992,mvc-273,mvc-273,top-down,Sr2Cu2SbO7,Cu2 O7 Sb1 Sr2,AB2C2D7,Cu-O-Sb-Sr,4,mvc-273_top-down-relax,26,Pmc2_1,Cu|O|Sb|Sr,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-133.50896917,-5.562873715416667,-108.40517275,-4.516882197916667,-5.562873715416667,-4.516882197916667,0.0003172,0.0003172,0.024771215000000346,0.29156597145833185,False,5.1144121639191535,5.176531347528241,30.074744,90.0,90.0,89.99914221282174,796.2262876705762,
1.0168,2dm-4993,mp-765332,mp-765332,top-down,Mn3F8,F8 Mn3,A3B8,F-Mn,2,mp-765332_top-down-relax,2,P-1,F|Mn,2,P-1,-1,triclinic,spglib,-P 1,1.0168,-5.4617,-6.4785,False,False,-64.14907984,-5.831734530909091,-48.74415311,-4.4312866463636365,-5.831734530909091,-4.4312866463636365,12.9995918,12.9995918,0.046185513181818294,0.07851867030302984,True,6.400968439929845,6.458589822524646,22.213037,90.0,90.0,59.10073750734076,787.9793119016686,
0.0,2dm-4994,mp-675250,mp-675250,top-down,KBi2F7,Bi2 F7 K1,AB2C7,Bi-F-K,3,mp-675250_top-down-relax,1,P1,Bi|F|K,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-91.35019719,-4.5675098595,-69.82498039,-3.4912490194999997,-4.5675098595,-3.4912490194999997,1.36e-05,1.36e-05,0.10538032600000014,0.17908197287499927,False,4.372190000590705,3.986776024948879,39.249746,90.0,90.0,63.21175468033322,610.7348368280267,
0.0,2dm-4995,mp-3250,mp-3250,top-down,Ni2SbTe2,Ni2 Sb1 Te2,AB2C2,Ni-Sb-Te,3,mp-3250_top-down-relax,187,P-6m2,Ni|Sb|Te,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-23.22004498,-4.644008996,-15.25190357,-3.050380714,-4.644008996,-3.050380714,5.1e-06,5.1e-06,0.07165735099999981,0.3663068669999996,False,3.90411174,3.9041113598540944,25.062119,90.0,90.0,119.99999506416346,330.8208529931145,
2.2731,2dm-4996,mvc-8162,mvc-8162,top-down,TiZn(GeO3)2,Ge2 O6 Ti1 Zn1,ABC2D6,Ge-O-Ti-Zn,4,mvc-8162_top-down-relax,14,P2_1/c,Ge|O|Ti|Zn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.2731,-0.77,-3.0431,False,False,-267.9878827,-6.6996970675,-221.71244436,-5.5428111090000005,-6.6996970675,-5.5428111090000005,0.0,0.0,,0.058655544333332976,False,5.33031274,8.45831559,29.945863,90.0,90.0,90.0,1350.1232285036924,
1.4228,2dm-4997,mp-573700,mp-573700,top-down,AsSeI,As1 I1 Se1,ABC,As-I-Se,3,mp-573700_top-down-relax,14,P2_1/c,As|I|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.4228,-1.8927,-3.3155,False,False,-40.70552489,-3.3921270741666665,-37.2352335,-3.102936125,-3.3921270741666665,-3.102936125,0.0,0.0,0.09025997499999994,0.004503473333333119,False,3.96492415,13.53056371,24.008591,90.0,90.0,90.0,1288.004698642318,
2.8268999999999997,2dm-4998,mp-561392,mp-561392,top-down,TcSO6F,F1 O6 S1 Tc1,ABCD6,F-O-S-Tc,4,mp-561392_top-down-relax,14,P2_1/c,F|O|S|Tc,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.8268999999999997,-3.7205,-6.5474,False,False,-230.71355441,-6.408709844722222,-203.93102157,-5.664750599166667,-6.408709844722222,-5.664750599166667,0.0,0.0,0.03021649083333333,0,False,8.14628556,8.98154958,25.991682,90.0,90.0,90.0,1901.7143618851173,
0.0,2dm-4999,mp-571258,mp-571258,top-down,Er6I7,Er6 I7,A6B7,Er-I,2,mp-571258_top-down-relax,12,C2/m,Er|I,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-49.82799652,-3.832922809230769,-36.09836986,-2.7767976815384614,-3.832922809230769,-2.7767976815384614,0.9155475,0.9155475,0.06948824153846145,0.05963995294871838,False,3.94478218,10.929022449598163,29.104353,90.0,90.0,100.39729924433293,1234.1614446031192,
0.0,2dm-5000,mp-567826,mp-567826,top-down,Sr,Sr1,A,Sr,1,mp-567826_top-down-relax,65,Cmmm,Sr,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,0.0,,,False,True,-1.03028327,-0.515141635,1.9672467,0.98362335,-0.515141635,0.98362335,0.0451028,0.0451028,1.0823769625,1.170823395,False,7.417991326450763,7.41799090850748,20.0,90.0,90.0,117.20583151593212,978.7798365632043,
3.7294,2dm-5001,mp-768235,mp-768235,top-down,B2TeO5,B2 O5 Te1,AB2C5,B-O-Te,3,mp-768235_top-down-relax,14,P2_1/c,B|O|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.7294,-2.0807,-5.8101,False,False,-223.16225071,-6.9738203346875,-210.4889489,-6.577779653125,-6.9738203346875,-6.577779653125,-0.0,-0.0,0.051534425937499684,0.05867470317708268,False,9.12473796,9.96985125,23.575773,90.0,90.0,90.0,2144.7418262603614,
1.9922,2dm-5002,mp-759658,mp-759658,top-down,LiAgF2,Ag1 F2 Li1,ABC2,Ag-F-Li,3,mp-759658_top-down-relax,11,P2_1/m,Ag|F|Li,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.9922,-3.0295,-5.0217,False,False,-32.19085052,-4.023856315,-23.17942775,-2.89742846875,-4.023856315,-2.89742846875,-0.0,-0.0,,0.06070574750000013,False,2.92420774,6.32742206,24.445888,90.0,90.0,90.0,452.31484785505097,
2.0925,2dm-5003,mp-565939,mp-565939,top-down,LiV3(TeO6)2,Li1 O12 Te2 V3,AB2C3D12,Li-O-Te-V,4,mp-565939_top-down-relax,2,P-1,Li|O|Te|V,2,P-1,-1,triclinic,spglib,-P 1,2.0925,-3.1785,-5.271,True,False,-236.66304181,-6.573973383611111,-208.37814314,-5.788281753888889,-6.573973383611111,-5.788281753888889,-0.0,-0.0,0.06210431527777782,0.018611815972215062,True,6.179941512719494,10.743713073002708,26.404448,90.0,90.0,93.21805163246043,1750.372539991324,
0.7869999999999999,2dm-5004,mp-996953,mp-996953,top-down,CuHO2,Cu1 H1 O2,ABC2,Cu-H-O,3,mp-996953_top-down-relax,10,P2/m,Cu|H|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.7869999999999999,-4.8998,-5.6868,False,False,-19.82794989,-4.9569874725,-15.25921052,-3.81480263,-4.9569874725,-3.81480263,-0.0,-0.0,0.10207760750000006,0.042775932812500805,False,2.76701884,4.40989938,21.01042,90.0,90.0,90.0,256.3749157082804,
3.6887000000000003,2dm-5005,mp-755066,mp-755066,top-down,Al2O3,Al2 O3,A2B3,Al-O,2,mp-755066_top-down-relax,7,Pc,Al|O,7,Pc,m,monoclinic,spglib,P -2yc,3.6887000000000003,-1.0795,-4.7682,False,False,-72.7295647,-7.27295647,-68.96454826,-6.896454826,-7.27295647,-6.896454826,0.0,0.0,0.18661918499999874,0.2083410540000008,False,3.0569174246415476,5.2489222025080435,25.735537,90.0,90.0,109.31706606494821,389.69260687279433,
3.0866000000000002,2dm-5006,mp-555236,mp-555236,top-down,Tm2Te5O13,O13 Te5 Tm2,A2B5C13,O-Te-Tm,3,mp-555236_top-down-relax,2,P-1,O|Te|Tm,2,P-1,-1,triclinic,spglib,-P 1,3.0866000000000002,0.5329,-2.5537,False,False,-247.08755153,-6.1771887882500005,-223.39330444,-5.584832611,-6.1771887882500005,-5.584832611,0.0,0.0,,0.013303242312499464,False,6.903245572436533,8.57528656019105,30.9594,90.0,90.0,75.07531749428247,1770.886990558908,
0.0,2dm-5007,mp-580226,mp-580226,top-down,CuSe,Cu1 Se1,AB,Cu-Se,2,mp-580226_top-down-relax,129,P4/nmm,Cu|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-15.40082464,-3.85020616,-7.95772286,-1.989430715,-3.85020616,-1.989430715,3e-06,3e-06,0.11759781000000014,0.07194277666666649,False,3.66372813,3.66372813,23.081229,90.0,90.0,90.0,309.81711669635325,
0.16290000000000004,2dm-5008,mp-558944,mp-558944,top-down,Tl2Cu3(SeO3)6,Cu3 O18 Se6 Tl2,A2B3C6D18,Cu-O-Se-Tl,4,mp-558944_top-down-relax,2,P-1,Cu|O|Se|Tl,2,P-1,-1,triclinic,spglib,-P 1,0.16290000000000004,-2.8414,-3.0043,False,False,-147.31402109,-5.079793830689655,-121.93014456,-4.204487743448276,-5.079793830689655,-4.204487743448276,1.0007473,1.0007473,,0.016861104051722364,False,4.804000366033048,9.591746947289312,27.983657,90.0,90.0,100.63319646502855,1267.3104073061145,
0.0,2dm-5009,mp-755194,mp-755194,top-down,Er(ReO4)2,Er1 O8 Re2,AB2C8,Er-O-Re,3,mp-755194_top-down-relax,147,P-3,Er|O|Re,147,P-3,-3,trigonal,spglib,-P 3,0.0,,,False,True,-91.43402364,-8.312183967272729,-80.80935133,-7.346304666363636,-8.312183967272729,-7.346304666363636,0.8679787,0.8679787,,0.0264120684469642,False,6.041535549150782,6.0410980896301005,27.219186,90.0,90.0,119.99777473446296,860.357057552096,
1.1627,2dm-5010,mvc-8379,mvc-8379,top-down,ZnW2O5,O5 W2 Zn1,AB2C5,O-W-Zn,3,mvc-8379_top-down-relax,38,Amm2,O|W|Zn,38,Amm2,mm2,orthorhombic,spglib,A 2 -2,1.1627,-1.7948,-2.9575,False,False,-51.63230696,-6.45403837,-43.12622259,-5.39077782375,-6.45403837,-5.39077782375,-0.0,-0.0,0.026657569375000634,0.4764539831250012,True,3.48645365,6.127367203419148,23.561219,90.0,90.0,106.52887894840003,482.5336705478318,
0.0,2dm-5011,mvc-3229,mvc-3229,top-down,Sr2MnSO3,Mn1 O3 S1 Sr2,ABC2D3,Mn-O-S-Sr,4,mvc-3229_top-down-relax,129,P4/nmm,Mn|O|S|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-87.8311335,-6.2736523928571435,-75.93878921,-5.424199229285714,-6.2736523928571435,-5.424199229285714,5.9900566,5.9900566,0.05537230071428656,0.17643754777901766,True,3.96897834,3.96897834,31.173974,90.0,90.0,90.0,491.0770366895779,
3.8874000000000004,2dm-5012,mp-32311,mp-32311,top-down,Re2NiO8,Ni1 O8 Re2,AB2C8,Ni-O-Re,3,mp-32311_top-down-relax,147,P-3,Ni|O|Re,147,P-3,-3,trigonal,spglib,-P 3,3.8874000000000004,-3.1357,-7.0231,True,False,-84.02737015,-7.638851831818181,-71.91501924,-6.5377290218181825,-7.638851831818181,-6.5377290218181825,2.0001152,2.0001152,0.06808188090909084,0,True,5.73733452,5.737334443115992,27.006738,90.0,90.0,119.99999466214365,769.8801557634597,
0.0,2dm-5013,mp-753975,mp-753975,top-down,Dy2(BiO2)7,Bi7 Dy2 O14,A2B7C14,Bi-Dy-O,3,mp-753975_top-down-relax,8,Cm,Bi|Dy|O,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-143.27011593,-6.229135475217391,-121.05176001,-5.263120000434783,-6.229135475217391,-5.263120000434783,0.3392847,0.3392847,0.06960113782608701,0.08706980048912882,False,3.92999367,10.571743147137667,27.922493,90.0,90.0,100.71200811499,1139.8766355447667,
2.2869,2dm-5014,mp-756721,mp-756721,top-down,NaBi5O8,Bi5 Na1 O8,AB5C8,Bi-Na-O,3,mp-756721_top-down-relax,2,P-1,Bi|Na|O,2,P-1,-1,triclinic,spglib,-P 1,2.2869,-0.0393,-2.3262,True,False,-153.80515668,-5.493041310000001,-124.78366386,-4.456559423571429,-5.493041310000001,-4.456559423571429,0.0,0.0,,0.08835177464285948,False,7.132884314993253,7.296862933867397,28.27951,90.0,90.0,101.7261053066217,1441.1651308302673,
2.0307000000000004,2dm-5015,mp-578882,mp-578882,top-down,SbPb2S2I3,I3 Pb2 S2 Sb1,AB2C2D3,I-Pb-S-Sb,4,mp-578882_top-down-relax,14,P2_1/c,I|Pb|S|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.0307000000000004,-1.167,-3.1977,True,False,-112.75238489,-3.5235120278125,-89.53457108,-2.79795534625,-3.5235120278125,-2.79795534625,-0.0,-0.0,,0.04880892296874961,False,8.68269451,16.51399787,25.947457,90.0,90.0,90.0,3720.502034217266,
1.3346999999999998,2dm-5016,mp-763141,mp-763141,top-down,LiMn2F9,F9 Li1 Mn2,AB2C9,F-Li-Mn,3,mp-763141_top-down-relax,2,P-1,F|Li|Mn,2,P-1,-1,triclinic,spglib,-P 1,1.3346999999999998,-6.0334,-7.3681,False,False,-118.98046907,-4.9575195445833335,-91.16103902,-3.7983766258333334,-4.9575195445833335,-3.7983766258333334,12.0016184,12.0016184,0.0502572937500001,0.09606305144097327,True,4.892400586836578,9.222209306985361,27.937044,90.0,90.0,75.71127216620785,1221.490331034588,
0.0,2dm-5017,mvc-10813,mvc-10813,top-down,BaTi2TlO6,Ba1 O6 Ti2 Tl1,ABC2D6,Ba-O-Ti-Tl,4,mvc-10813_top-down-relax,6,Pm,Ba|O|Ti|Tl,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-143.75698873,-7.1878494365,-125.44166997,-6.272083498500001,-7.1878494365,-6.272083498500001,0.7676966,0.7676966,0.0034489254999989782,0.40748954256251135,False,3.404869200745276,3.465122424302177,62.946946,90.0,90.0,90.06643661948978,742.665737344997,
0.0,2dm-5018,mp-568752,mp-568752,top-down,Ca3SiBr2,Br2 Ca3 Si1,AB2C3,Br-Ca-Si,3,mp-568752_top-down-relax,8,Cm,Br|Ca|Si,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-21.09434629,-3.515724381666667,-15.68191448,-2.6136524133333334,-3.515724381666667,-2.6136524133333334,-0.0104107,-0.0104107,,0.18949621958333296,False,4.488113939739632,4.488114061177006,28.7132,90.0,90.0,119.57337434809095,503.02665227346114,
0.0,2dm-5019,mp-556939,mp-556939,top-down,NpIO,I1 Np1 O1,ABC,I-Np-O,3,mp-556939_top-down-relax,129,P4/nmm,I|Np|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-51.34309908,-8.557183180000001,-45.94333474,-7.657222456666666,-8.557183180000001,-7.657222456666666,8.024138,8.024138,0.05399893333333328,0,False,3.99102511,3.99102511,26.080447,90.0,90.0,90.0,415.4166996010039,
0.0,2dm-5020,mp-29671,mp-29671,top-down,TmI2,I2 Tm1,AB2,I-Tm,2,mp-29671_top-down-relax,164,P-3m1,I|Tm,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-10.93608513,-3.64536171,-8.36015993,-2.786719976666667,-3.64536171,-2.786719976666667,-0.0138375,-0.0138375,0.09042248999999991,0.050967692222222194,False,4.06333559,4.063335025217494,23.842566,90.0,90.0,120.00000467932193,340.91721230950725,
0.5090000000000003,2dm-5021,mp-762466,mp-762466,top-down,Li2Cr3O6,Cr3 Li2 O6,A2B3C6,Cr-Li-O,3,mp-762466_top-down-relax,143,P3,Cr|Li|O,143,P3,3,trigonal,spglib,P 3,0.5090000000000003,-2.469,-2.978,False,False,-74.28921266,-6.753564787272728,-63.29838703,-5.754398820909091,-6.753564787272728,-5.754398820909091,7.9992938,7.9992938,0.2941224204545456,0.30421708661616265,True,5.142949550831711,5.1414074655523745,23.626658,90.0,90.0,119.98202313613581,541.1352898210987,
0.0,2dm-5022,mp-634817,mp-634817,top-down,CaZn2(PO)2,Ca1 O2 P2 Zn2,AB2C2D2,Ca-O-P-Zn,4,mp-634817_top-down-relax,164,P-3m1,Ca|O|P|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-28.0727958,-4.0103994,-21.00320534,-3.0004579057142857,-4.0103994,-3.0004579057142857,3.75e-05,3.75e-05,,1.135354388571428,False,3.1436695100000036,3.141350348404098,30.500847,90.0,90.0,120.02442675454085,260.7887420730237,
0.0,2dm-5023,mp-549487,mp-549487,top-down,Sr2Cu(IO)2,Cu1 I2 O2 Sr2,AB2C2D2,Cu-I-O-Sr,4,mp-549487_top-down-relax,123,P4/mmm,Cu|I|O|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-32.56835488,-4.652622125714286,-25.51873769,-3.6455339557142854,-4.652622125714286,-3.6455339557142854,2.4e-06,2.4e-06,0.041753830000000214,0,False,4.04339288,4.04339288,26.889835,90.0,90.0,90.0,439.6226110676259,
0.0,2dm-5024,mvc-1098,mvc-1098,top-down,Ba2V3O8,Ba2 O8 V3,A2B3C8,Ba-O-V,3,mvc-1098_top-down-relax,123,P4/mmm,Ba|O|V,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-93.06832904,-7.159102233846154,-81.44341723,-6.264878248461538,-7.159102233846154,-6.264878248461538,1.3053981,1.3053981,-0.046619156923076055,0.316738968437571,True,3.8800140088077875,3.8800139952087465,28.358143,90.0,90.0,90.70113391718324,426.8859449223178,
1.4945,2dm-5025,mp-782683,mp-782683,top-down,LiFe2O2F3,F3 Fe2 Li1 O2,AB2C2D3,F-Fe-Li-O,4,mp-782683_top-down-relax,8,Cm,F|Fe|Li|O,8,Cm,m,monoclinic,spglib,C -2y,1.4945,-2.0406,-3.5351,False,False,-89.04291355,-5.565182096875,-68.9359603,-4.30849751875,-5.565182096875,-4.30849751875,20.0049247,20.0049247,0.18582380249999986,0.21544481076389044,True,3.81696083,5.355658848569183,29.790518,90.0,90.0,110.87611248406529,569.0097452348259,
0.016199999999999548,2dm-5026,mvc-10506,mvc-10506,top-down,MgCo4O9,Co4 Mg1 O9,AB4C9,Co-Mg-O,3,mvc-10506_top-down-relax,7,Pc,Co|Mg|O,7,Pc,m,monoclinic,spglib,P -2yc,0.016199999999999548,-5.2426,-5.2588,True,False,-152.07214063,-5.431147879642857,-122.79904856,-4.385680305714286,-5.431147879642857,-4.385680305714286,27.971437,27.971437,,0.3283174534821427,True,8.252452638641332,8.38466528332984,26.25034,90.0,90.0,90.36991873701427,1816.3295645189062,
3.6664999999999996,2dm-5027,mp-632403,mp-632403,top-down,CdCl2,Cd1 Cl2,AB2,Cd-Cl,2,mp-632403_top-down-relax,5,C2,Cd|Cl,5,C2,2,monoclinic,spglib,C 2y,3.6664999999999996,-2.6011,-6.2676,True,False,-7.71325816,-2.571086053333333,-4.58030657,-1.5267688566666668,-2.571086053333333,-1.5267688566666668,0.0,0.0,0.08437504666666662,0.055258006666667026,False,3.9668416455760243,3.951616123614055,22.750599,90.0,90.0,89.62443774898674,356.61788383564476,
3.4609,2dm-5028,mp-542152,mp-542152,top-down,P2Pb3O8,O8 P2 Pb3,A2B3C8,O-P-Pb,3,mp-542152_top-down-relax,13,P2/c,O|P|Pb,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.4609,0.787,-2.6739,False,False,-171.55006881,-6.598079569615384,-150.92117245,-5.804660478846154,-6.598079569615384,-5.804660478846154,0.0,0.0,0.09129633615384591,0.04730541000002564,False,5.80199844,9.50988854,24.907937,90.0,90.0,90.0,1374.3292607511871,
1.5769,2dm-5029,mp-768871,mp-768871,top-down,Bi6B10O21,B10 Bi6 O21,A6B10C21,B-Bi-O,3,mp-768871_top-down-relax,2,P-1,B|Bi|O,2,P-1,-1,triclinic,spglib,-P 1,1.5769,-1.7568,-3.3337,False,False,-262.20162158,-7.086530312972973,-240.19054992,-6.491636484324324,-7.086530312972973,-6.491636484324324,-0.0,-0.0,0.1658896589189185,0.16638643043918844,False,7.147624508204608,15.186617265956981,25.150405,90.0,90.0,93.97959028244082,2723.449585000831,
1.2679,2dm-5030,mp-540997,mp-540997,top-down,FeTeCl7,Cl7 Fe1 Te1,ABC7,Cl-Fe-Te,3,mp-540997_top-down-relax,1,P1,Cl|Fe|Te,1,P1,1,triclinic,spglib,P 1,1.2679,-3.3651,-4.633,False,False,-61.00565091,-3.3892028283333335,-49.57342392,-2.754079106666667,-3.3892028283333335,-2.754079106666667,10.0024016,10.0024016,0.050547434999999474,0,False,6.42101117145486,8.267419438487263,27.944966068006796,91.0728461418024,90.28106998368901,82.72262994656525,1471.2511772392281,
0.0,2dm-5031,mvc-11925,mvc-11925,top-down,MgBiPO6,Bi1 Mg1 O6 P1,ABCD6,Bi-Mg-O-P,4,mvc-11925_top-down-relax,11,P2_1/m,Bi|Mg|O|P,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-110.24883281,-6.1249351561111105,-97.10723843,-5.394846579444444,-6.1249351561111105,-5.394846579444444,4.0039507,4.0039507,0.08406156333333392,0.26123777520833524,False,5.21879,7.46687998,24.85547,90.0,90.0,90.0,968.5699078747639,
1.9803999999999995,2dm-5032,mp-3516,mp-3516,top-down,UTeO5,O5 Te1 U1,ABC5,O-Te-U,3,mp-3516_top-down-relax,57,Pbcm,O|Te|U,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,1.9803999999999995,-2.5011,-4.4815,True,False,-216.78650207,-7.742375073928572,-196.38076818,-7.013598863571429,-7.742375073928572,-7.013598863571429,-3.9e-06,-3.9e-06,0.14707972892857146,0.06496325982142892,False,7.9980729,10.34675386,23.974564,90.0,90.0,90.0,1983.9932665400481,
5.5369,2dm-5033,mp-556084,mp-556084,top-down,KClO3,Cl1 K1 O3,ABC3,Cl-K-O,3,mp-556084_top-down-relax,11,P2_1/m,Cl|K|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,5.5369,0.8109,-4.726,False,False,-42.52408342,-4.252408342,-35.16254127,-3.516254127,-4.252408342,-3.516254127,0.0,0.0,,0.06448360962499855,False,4.5353606,5.53559836,24.133514,90.0,90.0,90.0,605.8944265502982,
4.5271,2dm-5034,mp-707231,mp-707231,top-down,As2PHO6,As2 H1 O6 P1,ABC2D6,As-H-O-P,4,mp-707231_top-down-relax,4,P2_1,As|H|O|P,4,P2_1,2,monoclinic,spglib,P 2yb,4.5271,-0.7365,-5.2636,False,False,-125.06433566,-6.253216783,-117.11643067,-5.8558215335,-6.253216783,-5.8558215335,0.0,0.0,,0.03689122524999977,False,4.92707118,10.51394379,23.927708,90.0,90.0,90.0,1239.5258476397591,
0.0,2dm-5035,mp-504781,mp-504781,top-down,NpI3,I3 Np1,AB3,I-Np,2,mp-504781_top-down-relax,59,Pmmn,I|Np,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-42.04669664,-5.25583708,-35.90698005,-4.48837250625,-5.25583708,-4.48837250625,8.0869373,8.0869373,0.09725378250000016,0,False,4.25314408,9.92635089,24.865625,90.0,90.0,90.0,1049.7819423997694,
2.3533000000000004,2dm-5036,mp-772395,mp-772395,top-down,LiV(OF)2,F2 Li1 O2 V1,ABC2D2,F-Li-O-V,4,mp-772395_top-down-relax,11,P2_1/m,F|Li|O|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.3533000000000004,-3.9381,-6.2914,False,False,-73.74352648,-6.145293873333333,-62.60360526,-5.216967105,-6.145293873333333,-5.216967105,-2.22e-05,-2.22e-05,0.06345436583333264,0.02152600330729193,True,3.58132954,6.51439782,24.577574,90.0,90.0,90.0,573.399848377573,
5.2283,2dm-5037,mp-625521,mp-625521,top-down,H3BrO,Br1 H3 O1,ABC3,Br-H-O,3,mp-625521_top-down-relax,8,Cm,Br|H|O,8,Cm,m,monoclinic,spglib,C -2y,5.2283,-1.2393,-6.4676,False,False,-20.68023,-4.136046,-19.6193826,-3.9238765200000003,-4.136046,-3.9238765200000003,0.0,0.0,,0.0011805739999974918,False,4.924184492542931,5.048755083081924,21.069315397372137,89.88677302468027,90.00311308306343,60.86734469914315,457.53916416248006,
0.0,2dm-5038,mp-766115,mp-766115,top-down,LiCrO2,Cr1 Li1 O2,ABC2,Cr-Li-O,3,mp-766115_top-down-relax,156,P3m1,Cr|Li|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-25.79412489,-6.4485312225,-21.95213208,-5.48803302,-6.4485312225,-5.48803302,2.9980623,2.9980623,0.47858878875000066,0.45077659500000067,True,3.00152282,3.00152212511781,23.692024,90.0,90.0,119.99999600557247,184.84853444820854,
0.36660000000000004,2dm-5039,mvc-4,mvc-4,top-down,Nb2Zn2CuO8,Cu1 Nb2 O8 Zn2,AB2C2D8,Cu-Nb-O-Zn,4,mvc-4_top-down-relax,2,P-1,Cu|Nb|O|Zn,2,P-1,-1,triclinic,spglib,-P 1,0.36660000000000004,-2.3225,-2.6891,False,False,-179.01697015,-6.885268082692307,-148.66530555,-5.717896367307692,-6.885268082692307,-5.717896367307692,2.0017642,2.0017642,,0.1340488613461508,False,5.2792084317575645,6.13038599355954,28.526413,90.0,90.0,87.56769464582098,922.3852412357638,
0.0820000000000003,2dm-5040,mvc-15382,mvc-15382,top-down,Zn2SnN2,N2 Sn1 Zn2,AB2C2,N-Sn-Zn,3,mvc-15382_top-down-relax,12,C2/m,N|Sn|Zn,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0820000000000003,-2.0029,-2.0849,False,True,-44.61001215,-4.4610012150000005,-30.16356382,-3.016356382,-4.4610012150000005,-3.016356382,3.4e-06,3.4e-06,,0.14960670149999977,False,3.42632978,6.190423757864941,25.661326,90.0,90.0,106.06599873432587,523.0298934785793,
2.8144,2dm-5041,mp-759288,mp-759288,top-down,GaH5(NF)2,F2 Ga1 H5 N2,AB2C2D5,F-Ga-H-N,4,mp-759288_top-down-relax,10,P2/m,F|Ga|H|N,10,P2/m,2/m,monoclinic,spglib,-P 2y,2.8144,-0.3454,-3.1598,True,False,-99.65532768,-4.982766384,-91.25642023,-4.5628210115000005,-4.982766384,-4.5628210115000005,-0.0,-0.0,0.0323396004999994,0.10206365533333361,False,4.87456116,5.88961318,25.019999,90.0,90.0,90.0,718.3061482501155,
0.0,2dm-5042,mp-639496,mp-639496,top-down,EuIn2Au,Au1 Eu1 In2,ABC2,Au-Eu-In,3,mp-639496_top-down-relax,6,Pm,Au|Eu|In,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-18.70256692,-4.67564173,-9.23438679,-2.3085966975,-4.67564173,-2.3085966975,7.2507688,7.2507688,,0.6095992458333335,False,3.556244494075578,4.8463622105587945,24.630787,90.0,90.0,90.45036764716389,424.49477868742736,
1.1036000000000001,2dm-5043,mp-558481,mp-558481,top-down,ZnGaNO,Ga1 N1 O1 Zn1,ABCD,Ga-N-O-Zn,4,mp-558481_top-down-relax,26,Pmc2_1,Ga|N|O|Zn,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.1036000000000001,-2.044,-3.1476,True,False,-41.19965001,-5.14995625125,-30.29391432,-3.78673929,-5.14995625125,-3.78673929,-0.0,-0.0,,0.2039216124999994,False,3.28387848,5.30680003,23.616964,90.0,90.0,90.0,411.57014912302037,
1.2756999999999996,2dm-5044,mp-765906,mp-765906,top-down,Co2NiO6,Co2 Ni1 O6,AB2C6,Co-Ni-O,3,mp-765906_top-down-relax,12,C2/m,Co|Ni|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.2756999999999996,-5.1813,-6.457,False,False,-47.87197719,-5.319108576666667,-37.74205065,-4.193561183333333,-5.319108576666667,-4.193561183333333,1.9990599,1.9990599,0.054739717777778196,0.04018142879629494,True,2.8060173708392817,7.481483665713244,21.918128,90.0,90.0,100.7979390391422,451.98397075981103,
0.24160000000000004,2dm-5045,mp-505105,mp-505105,top-down,Cu(HO)2,Cu1 H2 O2,AB2C2,Cu-H-O,3,mp-505105_top-down-relax,31,Pmn2_1,Cu|H|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.24160000000000004,-2.4923,-2.7339,False,False,-48.69660742,-4.869660742,-40.06233805,-4.006233805,-4.869660742,-4.006233805,1.9995389,1.9995389,0.09049094299999982,0.15524387849999677,False,2.95511933,5.35840585,24.835318,90.0,90.0,90.0,393.2605228403525,
0.09060000000000024,2dm-5046,mvc-3515,mvc-3515,top-down,YCoF5,Co1 F5 Y1,ABC5,Co-F-Y,3,mvc-3515_top-down-relax,47,Pmmm,Co|F|Y,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.09060000000000024,-6.8361,-6.9267,False,False,-39.25225496,-5.607464994285714,-30.8557754,-4.407967914285714,-5.607464994285714,-4.407967914285714,-2.7498732,-2.7498732,0.5382250628571432,0.6455661582142849,True,4.41603049,8.21694512,24.38339,90.0,90.0,90.0,884.7825213898059,
0.6177999999999999,2dm-5047,mp-6278,mp-6278,top-down,Zn2Cu(AsO4)2,As2 Cu1 O8 Zn2,AB2C2D8,As-Cu-O-Zn,4,mp-6278_top-down-relax,2,P-1,As|Cu|O|Zn,2,P-1,-1,triclinic,spglib,-P 1,0.6177999999999999,-4.1265,-4.7443,False,False,-70.53441808,-5.425724467692307,-57.50128986,-4.423176143076923,-5.425724467692307,-4.423176143076923,0.9478384,0.9478384,,0.04282546519231012,False,5.06162457590186,5.362254516945359,24.838848,90.0,90.0,66.42126247058063,617.8834990375593,
0.36050000000000004,2dm-5048,mp-771670,mp-771670,top-down,Mn3SnO8,Mn3 O8 Sn1,AB3C8,Mn-O-Sn,3,mp-771670_top-down-relax,156,P3m1,Mn|O|Sn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.36050000000000004,-4.6028,-4.9633,False,False,-78.62942724,-6.55245227,-64.61232814,-5.3843606783333335,-6.55245227,-5.3843606783333335,6.9915296,6.9915296,,0.3625630172916665,True,5.78970557,5.789705343824034,23.170442,90.0,90.0,120.0000013494017,672.6325573904859,
1.9540000000000006,2dm-5049,mp-765895,mp-765895,top-down,LiVF5,F5 Li1 V1,ABC5,F-Li-V,3,mp-765895_top-down-relax,1,P1,F|Li|V,1,P1,1,triclinic,spglib,P 1,1.9540000000000006,-4.7177,-6.6717,False,False,-75.77084222,-5.412203015714286,-60.82801382,-4.34485813,-5.412203015714286,-4.34485813,1.9990758,1.9990758,,0.046093671428567795,True,6.021736058975781,6.870119639228894,24.538124,90.0,90.0,89.7713101046502,1015.1352609042367,
0.8927999999999998,2dm-5050,mp-850131,mp-850131,top-down,NiS2,Ni1 S2,AB2,Ni-S,2,mp-850131_top-down-relax,14,P2_1/c,Ni|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.8927999999999998,-2.5966,-3.4894,False,False,-29.57158129,-4.9285968816666665,-22.5827198,-3.7637866333333334,-4.9285968816666665,-3.7637866333333334,0.0,0.0,0.14015827833333327,0,False,5.194049751917018,5.320374082280611,21.102196,90.0,90.0,89.99532583032143,583.1441530491676,
3.5927000000000002,2dm-5051,mp-753173,mp-753173,top-down,HoIO,Ho1 I1 O1,ABC,Ho-I-O,3,mp-753173_top-down-relax,129,P4/nmm,Ho|I|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.5927000000000002,0.6505,-2.9422,False,False,-38.56229389,-6.427048981666666,-33.75472313,-5.625787188333334,-6.427048981666666,-5.625787188333334,0.0,0.0,0.04747983833333347,0,False,3.9071762,3.9071762,26.042386,90.0,90.0,90.0,397.56373807601807,
0.402,2dm-5052,mp-570597,mp-570597,top-down,La2GeI2,Ge1 I2 La2,AB2C2,Ge-I-La,3,mp-570597_top-down-relax,164,P-3m1,Ge|I|La,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.402,-0.8697,-1.2717,False,False,-24.0177796,-4.80355592,-18.70545573,-3.741091146,-4.80355592,-3.741091146,0.0,0.0,0.048201069999999735,0,False,4.46573021,4.465729780952953,27.49064,90.0,90.0,120.00000325222537,474.78871838844873,
3.2634,2dm-5053,mp-31001,mp-31001,top-down,KSb3O5,K1 O5 Sb3,AB3C5,K-O-Sb,3,mp-31001_top-down-relax,7,Pc,K|O|Sb,7,Pc,m,monoclinic,spglib,P -2yc,3.2634,0.2729,-2.9905,False,False,-101.79267733,-5.655148740555556,-90.52561182,-5.029200656666666,-5.655148740555556,-5.029200656666666,0.0,0.0,0.11239729500000006,0.02148556027777815,False,6.731571283340239,7.483287514550381,26.691694,90.0,90.0,112.43939300823256,1242.768870003178,
1.0354,2dm-5054,mp-775620,mp-775620,top-down,CoOF,Co1 F1 O1,ABC,Co-F-O,3,mp-775620_top-down-relax,47,Pmmm,Co|F|O,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,1.0354,-5.3702,-6.4056,False,False,-31.64121997,-5.273536661666667,-24.6763659,-4.11272765,-5.273536661666667,-4.11272765,5.9998434,5.9998434,0.13328803333333372,0.12012630791666545,True,2.86483568,6.28925874,22.750083,90.0,90.0,90.0,409.9040075581181,
3.3301,2dm-5055,mp-761663,mp-761663,top-down,Li2CoP2O7,Co1 Li2 O7 P2,AB2C2D7,Co-Li-O-P,4,mp-761663_top-down-relax,113,P-42_1m,Co|Li|O|P,113,P-42_1m,-42m,tetragonal,spglib,P -4 2ab,3.3301,-1.0957,-4.4258,False,False,-156.66379684,-6.527658201666667,-142.27576523,-5.928156884583333,-6.527658201666667,-5.928156884583333,5.9992628,5.9992628,0.13100073708333326,0.15014344559028459,True,7.657514162240051,7.657399608757438,24.60944,90.0,90.0,90.00437880007206,1443.0150160934495,
0.0,2dm-5056,mvc-2597,mvc-2597,top-down,Ba2TlBi2O7,Ba2 Bi2 O7 Tl1,AB2C2D7,Ba-Bi-O-Tl,4,mvc-2597_top-down-relax,123,P4/mmm,Ba|Bi|O|Tl,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-66.11426807,-5.509522339166666,-55.45609484,-4.621341236666667,-5.509522339166666,-4.621341236666667,0.6378647,0.6378647,0.014846389999999765,0.16996202947917016,False,3.89047306,3.89101939,31.554754,90.0,90.0,90.0,477.6729034623745,
1.1710000000000003,2dm-5057,mp-772359,mp-772359,top-down,Mn3CoO8,Co1 Mn3 O8,AB3C8,Co-Mn-O,3,mp-772359_top-down-relax,164,P-3m1,Co|Mn|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.1710000000000003,-5.3602,-6.5312,False,False,-80.88765318,-6.740637765,-66.19781123,-5.516484269166667,-6.740637765,-5.516484269166667,9.9995882,9.9995882,0.05831818499999919,0.029820917083332787,True,5.83807698,5.8380770766677195,21.928558,90.0,90.0,60.000006327266526,647.2623935240679,
1.424,2dm-5058,mp-9815,mp-9815,top-down,TaTl(CuS2)2,Cu2 S4 Ta1 Tl1,ABC2D4,Cu-S-Ta-Tl,4,mp-9815_top-down-relax,28,Pma2,Cu|S|Ta|Tl,28,Pma2,mm2,orthorhombic,spglib,P 2 -2a,1.424,-0.2963,-1.7203,True,False,-87.02182814,-5.43886425875,-65.17325115,-4.073328196875,-5.43886425875,-4.073328196875,-0.0,-0.0,,0.07695412416666692,False,5.63418581,7.59237553,28.97644672,90.0,90.0,90.0,1239.5212445532231,
3.3461000000000003,2dm-5059,mp-550798,mp-550798,top-down,Li4CO4,C1 Li4 O4,AB4C4,C-Li-O,3,mp-550798_top-down-relax,5,C2,C|Li|O,5,C2,2,monoclinic,spglib,C 2y,3.3461000000000003,-0.0269,-3.373,False,False,-51.03317782,-5.670353091111111,-46.62555831,-5.180617590000001,-5.670353091111111,-5.180617590000001,0.0,0.0,0.0012664344444441866,0.28149631666666686,False,4.15532815,5.090044057689913,22.971304,90.0,90.0,114.09067844332066,443.54328433412326,
3.3009999999999997,2dm-5060,mp-4888,mp-4888,top-down,NbPO5,Nb1 O5 P1,ABC5,Nb-O-P,3,mp-4888_top-down-relax,129,P4/nmm,Nb|O|P,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.3009999999999997,-3.4403,-6.7413,False,False,-113.50817836,-8.107727025714286,-103.79689845,-7.414064175,-8.107727025714286,-7.414064175,-0.0,-0.0,0.16918858714285712,0.08114723499999954,False,6.422462,6.422462,25.895835,90.0,90.0,90.0,1068.1518718678408,
1.1602999999999999,2dm-5061,mp-705538,mp-705538,top-down,MoO3,Mo1 O3,AB3,Mo-O,2,mp-705538_top-down-relax,7,Pc,Mo|O,7,Pc,m,monoclinic,spglib,P -2yc,1.1602999999999999,-2.6181,-3.7784,False,False,-106.29478275,-6.643423921875,-92.23601719,-5.764751074375,-6.643423921875,-5.764751074375,-3.05e-05,-3.05e-05,0.05869160249999972,0.3878042596874991,True,5.40727391,5.47027544,25.488868,90.0,90.0,90.0,753.9423039952655,
1.0728,2dm-5062,mp-761554,mp-761554,top-down,Co2NiO6,Co2 Ni1 O6,AB2C6,Co-Ni-O,3,mp-761554_top-down-relax,12,C2/m,Co|Ni|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.0728,-5.3418,-6.4146,False,False,-47.48829909,-5.276477676666667,-37.32935113,-4.147705681111111,-5.276477676666667,-4.147705681111111,1.9994925,1.9994925,0.09749088944444484,0.08281232879629563,True,5.0386884,4.941948200822716,21.873841,90.0,90.0,120.64968679455681,468.587606257404,
0.0,2dm-5063,mp-985304,mp-985304,top-down,Cr(GaS2)2,Cr1 Ga2 S4,AB2C4,Cr-Ga-S,3,mp-985304_top-down-relax,164,P-3m1,Cr|Ga|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-36.48705619,-5.212436598571428,-29.21386748,-4.17340964,-5.212436598571428,-4.17340964,3.7372777,3.7372777,0.0361333385714282,0.0623018539285729,False,3.686132827540677,3.7011076912523193,29.068026,90.0,90.0,60.22150289368372,344.2024071477692,
0.0,2dm-5064,mp-570356,mp-570356,top-down,Ca5Ir,Ca5 Ir1,AB5,Ca-Ir,2,mp-570356_top-down-relax,26,Pmc2_1,Ca|Ir,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-37.56624156,-3.1305201300000003,-17.69220742,-1.4743506183333333,-3.1305201300000003,-1.4743506183333333,0.0,0.0,0.28266206000000005,0.031633568333333084,False,6.79066775,7.54190217,25.78836,90.0,90.0,90.0,1320.7393000750183,
0.0,2dm-5065,mvc-866,mvc-866,top-down,Sr2Cu2WO7,Cu2 O7 Sr2 W1,AB2C2D7,Cu-O-Sr-W,4,mvc-866_top-down-relax,6,Pm,Cu|O|Sr|W,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-143.16854236,-5.965355931666667,-115.5044653,-4.812686054166667,-5.965355931666667,-4.812686054166667,1.0084564,1.0084564,0.024614572083333286,0.44537833408333594,True,5.220121125445197,5.3130660022757725,29.861869,90.0,90.0,89.41016167912335,828.1705137118788,
0.7579999999999999,2dm-5066,mp-699208,mp-699208,top-down,Al2S3,Al2 S3,A2B3,Al-S,2,mp-699208_top-down-relax,1,P1,Al|S,1,P1,1,triclinic,spglib,P 1,0.7579999999999999,-0.9042,-1.6622,True,False,-136.41594565,-4.547198188333334,-131.4263538,-4.38087846,-4.547198188333334,-4.38087846,0.0,0.0,-0.0014403273333334354,0.48872474300000057,False,6.6693197423630215,7.012356606256733,38.277146,90.0,90.0,116.10742247482618,1607.4859559433703,
0.492,2dm-5067,mp-29259,mp-29259,top-down,Bi2PdO4,Bi2 O4 Pd1,AB2C4,Bi-O-Pd,3,mp-29259_top-down-relax,90,P42_12,Bi|O|Pd,90,P42_12,422,tetragonal,spglib,P 4ab 2ab,0.492,-3.0502,-3.5422,True,False,-73.3662252,-5.240444657142858,-57.15182985,-4.0822735607142855,-5.240444657142858,-4.0822735607142855,-0.0,-0.0,0.6031660032142856,0.44205535750000013,False,8.16675585,8.16675585,22.09732,90.0,90.0,90.0,1473.8006695935692,
0.2910999999999997,2dm-5068,mp-574430,mp-574430,top-down,BaUI6,Ba1 I6 U1,ABC6,Ba-I-U,3,mp-574430_top-down-relax,1,P1,Ba|I|U,1,P1,1,triclinic,spglib,P 1,0.2910999999999997,-2.8311,-3.1222,False,False,-31.80672087,-3.97584010875,-26.47623586,-3.3095294825,-3.97584010875,-3.3095294825,2.0007136,2.0007136,,0.013331772656250962,False,8.052258993364969,8.167678864613197,23.706492,90.0,90.0,59.93848149852426,1349.4125985147368,
0.0,2dm-5069,mp-764039,mp-764039,top-down,LiCo7O7F,Co7 F1 Li1 O7,ABC7D7,Co-F-Li-O,4,mp-764039_top-down-relax,156,P3m1,Co|F|Li|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-90.14750787,-5.634219241875,-71.85707744,-4.49106734,-5.634219241875,-4.49106734,21.3546715,21.3546715,0.24075981312499994,0.27802653093749985,True,3.27084144,3.270841596931707,60.139177,90.0,90.0,119.99999841286748,557.1948873729813,
3.115,2dm-5070,mvc-6307,mvc-6307,top-down,Mg(SbO2)2,Mg1 O4 Sb2,AB2C4,Mg-O-Sb,3,mvc-6307_top-down-relax,57,Pbcm,Mg|O|Sb,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,3.115,-0.4391,-3.5541,False,False,-162.37602596,-5.799143784285714,-142.30786615,-5.082423791071428,-5.799143784285714,-5.082423791071428,-0.0,-0.0,,0.21265961500000063,False,10.68249506304568,10.171637242936413,22.332211,90.0,90.0,89.9972550833711,2426.583756285466,
4.5662,2dm-5071,mp-6511,mp-6511,top-down,KCSN,C1 K1 N1 S1,ABCD,C-K-N-S,4,mp-6511_top-down-relax,57,Pbcm,C|K|N|S,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,4.5662,0.0551,-4.5111,True,False,-97.45625891,-6.091016181875,-91.3001184,-5.7062574,-6.091016181875,-5.7062574,-0.0,-0.0,,0.04094552972222232,False,6.041588,7.52912948,25.413918,90.0,90.0,90.0,1156.025717815855,
1.9396,2dm-5072,mvc-1177,mvc-1177,top-down,BaBi4O7,Ba1 Bi4 O7,AB4C7,Ba-Bi-O,3,mvc-1177_top-down-relax,156,P3m1,Ba|Bi|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.9396,-0.7529,-2.6925,False,False,-64.69962794,-5.391635661666666,-51.88419766,-4.323683138333333,-5.391635661666666,-4.323683138333333,-0.0,-0.0,0.1259459016666673,0.4332840557291595,False,7.83124212,7.83124277029268,25.894188,90.0,90.0,119.99999725311692,1375.2899812837295,
4.3458,2dm-5073,mp-626497,mp-626497,top-down,Al(HO)3,Al1 H3 O3,AB3C3,Al-H-O,3,mp-626497_top-down-relax,8,Cm,Al|H|O,8,Cm,m,monoclinic,spglib,C -2y,4.3458,-0.1153,-4.4611,False,False,-81.26192522,-5.804423229999999,-78.04304171,-5.574502979285714,-5.804423229999999,-5.574502979285714,-0.0,-0.0,0.07798797071428609,0.07033798535714286,False,4.92554103,5.113083570080041,23.931699,90.0,90.0,61.206090171389334,528.1920513612633,
0.0,2dm-5074,mp-998972,mp-998972,top-down,TiAu,Au1 Ti1,AB,Au-Ti,2,mp-998972_top-down-relax,129,P4/nmm,Au|Ti,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-22.91922783,-5.7298069575,-15.42789783,-3.8569744575,-5.7298069575,-3.8569744575,8.93e-05,8.93e-05,0.34153244500000035,0.25059881149999974,False,2.9495772,2.9495772,24.42588,90.0,90.0,90.0,212.50529422018877,
1.2040000000000002,2dm-5075,mp-971787,mp-971787,top-down,VBr2,Br2 V1,AB2,Br-V,2,mp-971787_top-down-relax,164,P-3m1,Br|V,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2040000000000002,-1.3405,-2.5445,False,False,-14.88326047,-4.961086823333333,-11.88271119,-3.96090373,-4.961086823333333,-3.96090373,3.0026087,3.0026087,,0,False,3.817159552139397,3.8171588456994376,22.903114,90.0,90.0,119.99854374090236,289.0094778605712,
0.7812999999999999,2dm-5076,mp-997020,mp-997020,top-down,CuClO2,Cl1 Cu1 O2,ABC2,Cl-Cu-O,3,mp-997020_top-down-relax,17,P222_1,Cl|Cu|O,17,P222_1,222,orthorhombic,spglib,P 2c 2,0.7812999999999999,-4.2678,-5.0491,False,False,-33.8001906,-4.225023825,-23.94682413,-2.99335301625,-4.225023825,-2.99335301625,-0.0,-0.0,0.0514937725000002,0,False,3.51861036,6.92082161,22.721063,90.0,90.0,90.0,553.2959331205846,
1.6343,2dm-5077,mp-997082,mp-997082,top-down,BiAuO2,Au1 Bi1 O2,ABC2,Au-Bi-O,3,mp-997082_top-down-relax,11,P2_1/m,Au|Bi|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.6343,-0.8712,-2.5055,False,False,-39.80156961,-4.97519620125,-30.7048092,-3.83810115,-4.97519620125,-3.83810115,-0.0,-0.0,,0.10025721786458153,False,3.57117569,6.48720259,23.754256,90.0,90.0,90.0,550.3134279033642,
2.6086,2dm-5078,mp-30241,mp-30241,top-down,Mg5(HO3)2,H2 Mg5 O6,A2B5C6,H-Mg-O,3,mp-30241_top-down-relax,164,P-3m1,H|Mg|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.6086,1.927,-0.6816,True,False,-74.5622804,-5.735560030769231,-64.33833335,-4.9491025653846155,-5.735560030769231,-4.9491025653846155,0.0,0.0,0.018615155384615,0.019398429999999856,False,3.02879495,3.028794991187502,33.887678,90.0,90.0,119.99999944094303,269.2230232403529,
2.732,2dm-5079,mp-757111,mp-757111,top-down,SbOF3,F3 O1 Sb1,ABC3,F-O-Sb,3,mp-757111_top-down-relax,2,P-1,F|O|Sb,2,P-1,-1,triclinic,spglib,-P 1,2.732,-4.9932,-7.7252,True,False,-97.69279006,-4.884639503,-81.21266727,-4.0606333635,-4.884639503,-4.0606333635,-0.0,-0.0,0.037662268500000096,0.003620735700001987,False,7.804273384975098,8.148633676923021,25.548342,90.0,90.0,94.84036308468623,1618.931157142536,
2.7057,2dm-5080,mvc-10084,mvc-10084,top-down,Ti4ZnO9,O9 Ti4 Zn1,AB4C9,O-Ti-Zn,3,mvc-10084_top-down-relax,85,P4/n,O|Ti|Zn,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,2.7057,-3.1897,-5.8954,True,False,-228.44327465,-8.158688380357143,-199.31600883,-7.118428886785714,-8.158688380357143,-7.118428886785714,-1.04e-05,-1.04e-05,,0.18465158446428376,False,8.53767594,8.53767594,25.494038,90.0,90.0,90.0,1858.309135069458,
2.8222,2dm-5081,mp-560923,mp-560923,top-down,AgPb4ClO4,Ag1 Cl1 O4 Pb4,ABC4D4,Ag-Cl-O-Pb,4,mp-560923_top-down-relax,85,P4/n,Ag|Cl|O|Pb,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,2.8222,-0.4995,-3.3217,False,False,-97.73499994,-4.886749997,-72.14048139,-3.6070240695000004,-4.886749997,-3.6070240695000004,0.0,0.0,0.11092243249999978,0.060312995916667944,False,8.19389692,8.19389692,26.380028,90.0,90.0,90.0,1771.153674803254,
0.0,2dm-5082,mp-624889,mp-624889,top-down,C,C1,A,C,1,mp-624889_top-down-relax,67,Cmme,C,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,0.0,,,False,True,-63.69433308,-7.961791635,-64.1023995,-8.0127999375,-7.961791635,-8.0127999375,-1.2e-06,-1.2e-06,1.2777788899999987,1.2624303474999996,False,3.549615132411781,3.549615733933528,22.53218794,90.0,90.0,92.4137361525204,283.6484922242302,
0.9227,2dm-5083,mp-995193,mp-995193,top-down,Si3H,H1 Si3,AB3,H-Si,2,mp-995193_top-down-relax,164,P-3m1,H|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9227,-0.5532,-1.4759,False,False,-39.09067794,-4.8863347425,-38.47438979,-4.80929872375,-4.8863347425,-4.80929872375,0.0,0.0,0.024432130000000107,0.02592982765624985,False,3.87310855,3.873108702114947,30.20125313,90.0,90.0,120.0000073270885,392.3511392099327,
3.8717,2dm-5084,mp-675432,mp-675432,top-down,Na3InCl6,Cl6 In1 Na3,AB3C6,Cl-In-Na,3,mp-675432_top-down-relax,149,P312,Cl|In|Na,149,P312,32,trigonal,spglib,P 3 2,3.8717,-1.2658,-5.1375,False,False,-32.40037333,-3.240037333,-22.83663386,-2.2836633859999997,-3.240037333,-2.2836633859999997,0.0,0.0,0.14007486100000044,0.07821409149999958,False,6.97613465,6.976134537410103,23.04931304,90.0,90.0,120.00000048646517,971.4452249761424,
1.7446,2dm-5085,mvc-10030,mvc-10030,top-down,LaCrBiO6,Bi1 Cr1 La1 O6,ABCD6,Bi-Cr-La-O,4,mvc-10030_top-down-relax,7,Pc,Bi|Cr|La|O,7,Pc,m,monoclinic,spglib,P -2yc,1.7446,-1.8532,-3.5978,False,False,-124.217545,-6.900974722222222,-107.88495317,-5.993608509444445,-6.900974722222222,-5.993608509444445,4.42e-05,4.42e-05,0.001125481111110993,0.12827612099537333,True,5.7607874228596625,6.395928889190687,27.090384,90.0,90.0,75.72491155318764,967.3409045333134,
0.0,2dm-5086,mp-7715,mp-7715,top-down,AgF2,Ag1 F2,AB2,Ag-F,2,mp-7715_top-down-relax,14,P2_1/c,Ag|F,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-19.62702219,-3.271170365,-11.40708101,-1.9011801683333334,-3.271170365,-1.9011801683333334,2.0038152,2.0038152,0.1506644083333335,0.06631374999999995,False,3.76225811,5.87918709,21.478355,90.0,90.0,90.0,475.0801489825803,
0.11319999999999997,2dm-5087,mvc-8367,mvc-8367,top-down,Mn2ZnO5,Mn2 O5 Zn1,AB2C5,Mn-O-Zn,3,mvc-8367_top-down-relax,59,Pmmn,Mn|O|Zn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.11319999999999997,-4.8145,-4.9277,True,False,-97.513046,-6.094565375,-76.83431684,-4.8021448025,-6.094565375,-4.8021448025,12.0230277,12.0230277,0.1937756556250001,0.4048331526562512,True,3.66794457,11.71743795,26.432177,90.0,90.0,90.0,1136.0262331200613,
1.1539000000000001,2dm-5088,mp-623087,mp-623087,top-down,Re3(TeBr)7,Br7 Re3 Te7,A3B7C7,Br-Re-Te,3,mp-623087_top-down-relax,147,P-3,Br|Re|Te,147,P-3,-3,trigonal,spglib,-P 3,1.1539000000000001,-1.169,-2.3229,False,False,-151.19657482,-4.446958082941176,-128.82934293,-3.789098321470588,-4.446958082941176,-3.789098321470588,0.0,0.0,0.04874684382352923,0.02038726331170615,False,10.36550718,10.365507650456612,28.909574,90.0,90.0,60.000001509932446,2690.0073320368656,
2.2500999999999998,2dm-5089,mp-775789,mp-775789,top-down,Li2VF6,F6 Li2 V1,AB2C6,F-Li-V,3,mp-775789_top-down-relax,59,Pmmn,F|Li|V,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.2500999999999998,-4.2706,-6.5207,False,False,-95.20873261,-5.289374033888889,-77.68469596,-4.315816442222222,-5.289374033888889,-4.315816442222222,2.0146299,2.0146299,0.015013924444444271,0.06910489555554644,True,5.54212702,5.48798598,27.599613,90.0,90.0,90.0,839.4454139801874,
0.9385999999999999,2dm-5090,mp-764906,mp-764906,top-down,LiV2O4,Li1 O4 V2,AB2C4,Li-O-V,3,mp-764906_top-down-relax,11,P2_1/m,Li|O|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.9385999999999999,-1.2977,-2.2363,True,False,-99.92779493,-7.137699637857144,-85.89610794,-6.135436281428571,-7.137699637857144,-6.135436281428571,6.0034973,6.0034973,,0.18987562113094647,True,5.033734930556385,6.039683564360785,25.960601,90.0,90.0,89.95890945577811,789.2583014018339,
1.021,2dm-5091,mvc-6931,mvc-6931,top-down,CrO2,Cr1 O2,AB2,Cr-O,2,mvc-6931_top-down-relax,12,C2/m,Cr|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.021,-5.2346,-6.2556,False,False,-21.71261525,-7.237538416666666,-18.36568077,-6.12189359,-7.237538416666666,-6.12189359,1.997684,1.997684,0.04183130999999918,0.18109377333333398,True,2.8607260052435652,2.971464006769887,21.911947,90.0,90.0,61.243571765810955,163.29212173553606,
3.9792,2dm-5092,mp-696949,mp-696949,top-down,Li3TeHO4,H1 Li3 O4 Te1,ABC3D4,H-Li-O-Te,4,mp-696949_top-down-relax,11,P2_1/m,H|Li|O|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.9792,0.1283,-3.8509,False,False,-93.4388698,-5.191048322222223,-85.14477972,-4.73026554,-5.191048322222223,-4.73026554,0.0,0.0,0.04433240944444439,0.0035524802777722186,False,5.482248806712852,6.3558811,25.393620153781168,90.0,90.12569696774887,90.0,884.826416060766,
1.9993,2dm-5093,mp-9010,mp-9010,top-down,RbAuS,Au1 Rb1 S1,ABC,Au-Rb-S,3,mp-9010_top-down-relax,51,Pmma,Au|Rb|S,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,1.9993,-1.0967,-3.096,False,False,-20.10224781,-3.350374635,-13.57395422,-2.262325703333333,-3.350374635,-2.262325703333333,0.0,0.0,,0.15160662805555747,False,6.42810305,7.92005954,20.0,90.0,90.0,90.0,1018.2191777051119,
1.1433,2dm-5094,mvc-708,mvc-708,top-down,Cr(WO4)2,Cr1 O8 W2,AB2C8,Cr-O-W,3,mvc-708_top-down-relax,2,P-1,Cr|O|W,2,P-1,-1,triclinic,spglib,-P 1,1.1433,-5.533,-6.6763,False,False,-80.48573052,-7.316884592727273,-70.48625251,-6.407841137272727,-7.316884592727273,-6.407841137272727,1.99862,1.99862,0.04902187000000069,0.1510725933522714,True,4.9182053474390965,5.125266026004292,25.403203,90.0,90.0,104.26855324512316,620.5875582262253,
1.9529999999999994,2dm-5095,mp-634381,mp-634381,top-down,V2Zn2O7,O7 V2 Zn2,A2B2C7,O-V-Zn,3,mp-634381_top-down-relax,10,P2/m,O|V|Zn,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.9529999999999994,-3.0182,-4.9712,False,False,-67.27873389,-6.116248535454545,-54.15283816,-4.922985287272727,-6.116248535454545,-4.922985287272727,1.03e-05,1.03e-05,,0.3360236718181824,True,5.039142112191317,5.909425832029019,25.474894,90.0,90.0,88.16287574614603,758.212592066156,
0.0,2dm-5096,mp-541149,mp-541149,top-down,Cu4Bi7S12,Bi7 Cu4 S12,A4B7C12,Bi-Cu-S,3,mp-541149_top-down-relax,10,P2/m,Bi|Cu|S,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-97.48829442,-4.2386214965217395,-71.27528999,-3.0989256517391306,-4.2386214965217395,-3.0989256517391306,0.6057639,0.6057639,0.14918381999999974,0.10833094945652189,False,3.95345777,15.402006302202983,27.61200039073552,90.2523175233295,90.0,90.0,1681.3110239321304,
4.665,2dm-5097,mp-769028,mp-769028,top-down,Si3Sb2O9,O9 Sb2 Si3,A2B3C9,O-Sb-Si,3,mp-769028_top-down-relax,174,P-6,O|Sb|Si,174,P-6,-6,hexagonal,spglib,P -6,4.665,-0.0612,-4.7262,True,False,-100.12635501,-7.151882500714286,-93.50436723,-6.678883373571429,-7.151882500714286,-6.678883373571429,0.0,0.0,0.15238858678571443,0.0642612383928558,False,6.99155749,6.991557394997782,24.916875,90.0,90.0,120.00000042753344,1054.8047179035839,
0.5289000000000001,2dm-5098,mp-556060,mp-556060,top-down,NdTeBrO3,Br1 Nd1 O3 Te1,ABCD3,Br-Nd-O-Te,4,mp-556060_top-down-relax,129,P4/nmm,Br|Nd|O|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.5289000000000001,-1.9503,-2.4792,False,False,-142.89398608,-5.953916086666666,-130.79520503,-5.4498002095833336,-5.953916086666666,-5.4498002095833336,-0.0,-0.0,,0.08625682541666979,False,3.91231461,3.91231461,64.81372,90.0,90.0,90.0,992.0521245146772,
0.35499999999999954,2dm-5099,mvc-9236,mvc-9236,top-down,Cr3O7,Cr3 O7,A3B7,Cr-O,2,mvc-9236_top-down-relax,31,Pmn2_1,Cr|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.35499999999999954,-4.5353,-4.8903,True,False,-139.46766723,-6.9733833615,-117.60299944,-5.880149972,-6.9733833615,-5.880149972,8.0008623,8.0008623,,0.15551357012500056,True,5.23456599,10.47448862,24.208643,90.0,90.0,90.0,1327.345416328596,
2.1774,2dm-5100,mvc-14010,mvc-14010,top-down,Zn2Sn3O8,O8 Sn3 Zn2,A2B3C8,O-Sn-Zn,3,mvc-14010_top-down-relax,10,P2/m,O|Sn|Zn,10,P2/m,2/m,monoclinic,spglib,-P 2y,2.1774,-2.7098,-4.8872,True,False,-72.7244237,-5.594186438461539,-57.02175321,-4.386288708461539,-5.594186438461539,-4.386288708461539,0.0,0.0,0.15046100461538447,0.15600739846153822,False,5.4761432,6.35060809,24.021355,90.0,90.0,90.0,835.3868027934643,
0.0,2dm-5101,mp-505678,mp-505678,top-down,Sr2CoClO3,Cl1 Co1 O3 Sr2,ABC2D3,Cl-Co-O-Sr,4,mp-505678_top-down-relax,129,P4/nmm,Cl|Co|O|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-79.39683257,-5.671202326428571,-68.32560137,-4.880400097857143,-5.671202326428571,-4.880400097857143,4.4905446,4.4905446,0.0356767592857139,0.036214892261898335,True,3.83620054,3.83620054,32.583095,90.0,90.0,90.0,479.5069860823119,
3.1079,2dm-5102,mp-643708,mp-643708,top-down,LiH2IO,H2 I1 Li1 O1,ABCD2,H-I-Li-O,4,mp-643708_top-down-relax,26,Pmc2_1,H|I|Li|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,3.1079,-0.71,-3.8179,True,False,-41.07349873,-4.1073498729999995,-38.22875308,-3.8228753079999995,-4.1073498729999995,-3.8228753079999995,-0.0,-0.0,0.09925278600000054,0.04938185349999902,False,4.36844766,5.82485246,24.019953,90.0,90.0,90.0,611.2012296900829,
2.5672999999999995,2dm-5103,mp-764243,mp-764243,top-down,VOF3,F3 O1 V1,ABC3,F-O-V,3,mp-764243_top-down-relax,4,P2_1,F|O|V,4,P2_1,2,monoclinic,spglib,P 2yb,2.5672999999999995,-5.121,-7.6883,False,False,-58.59324569,-5.859324569,-47.67005049,-4.767005049,-5.859324569,-4.767005049,0.0,0.0,0.027295213000000373,0.05133190449999958,True,4.558501966013185,4.595608195831453,24.118468,90.0,90.0,90.00404230137059,505.2599313150528,
0.0,2dm-5104,mvc-340,mvc-340,top-down,Sr2Cr2GaO7,Cr2 Ga1 O7 Sr2,AB2C2D7,Cr-Ga-O-Sr,4,mvc-340_top-down-relax,26,Pmc2_1,Cr|Ga|O|Sr,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-158.73580337,-6.613991807083334,-133.96508134,-5.5818783891666675,-6.613991807083334,-5.5818783891666675,10.0100642,10.0100642,0.01739551041666587,0.321884593294266,True,5.282903704008385,5.348655261948211,28.646997,90.0,90.0,90.07862890564867,809.4611231158112,
0.0,2dm-5105,mp-546292,mp-546292,top-down,YbClO,Cl1 O1 Yb1,ABC,Cl-O-Yb,3,mp-546292_top-down-relax,164,P-3m1,Cl|O|Yb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-28.962357,-4.8270595,-24.27338955,-4.045564925,-4.8270595,-4.045564925,2.0019375,2.0019375,0.04912630166666698,0.2544659193333336,False,3.82926623,3.8292666145840344,26.37345107,90.0,90.0,60.00000340867741,334.91050985794584,
0.9836999999999998,2dm-5106,mp-570858,mp-570858,top-down,AgCl,Ag1 Cl1,AB,Ag-Cl,2,mp-570858_top-down-relax,51,Pmma,Ag|Cl,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.9836999999999998,-2.9173,-3.901,False,False,-10.83381062,-2.708452655,-5.83479323,-1.4586983075,-2.708452655,-1.4586983075,0.0,0.0,0.1282951725000001,0.05899504500000008,False,3.70151879,3.76906436,23.1333341,90.0,90.0,90.0,322.73921766883365,
4.6673,2dm-5107,mp-643989,mp-643989,top-down,KHCO2,C1 H1 K1 O2,ABCD2,C-H-K-O,4,mp-643989_top-down-relax,51,Pmma,C|H|K|O,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,4.6673,-0.4102,-5.0775,False,False,-59.28371912,-5.928371912,-54.12199933,-5.412199933,-5.928371912,-5.412199933,0.0,0.0,,0.17581161658333766,False,5.81494128,7.41883972,18.4498594,90.0,90.0,90.0,795.9290993769612,
1.1968999999999994,2dm-5108,mp-656850,mp-656850,top-down,Ti2O7,O7 Ti2,A2B7,O-Ti,2,mp-656850_top-down-relax,2,P-1,O|Ti,2,P-1,-1,triclinic,spglib,-P 1,1.1968999999999994,-4.5033,-5.7002,False,False,-134.00940492,-7.4449669400000005,-117.958182,-6.553232333333333,-7.4449669400000005,-6.553232333333333,-0.0,-0.0,0.018349298333333763,0,False,6.017387399919302,6.054010055542437,30.894866,90.0,90.0,60.67037725595485,981.2108233995182,
2.8831,2dm-5109,mp-8190,mp-8190,top-down,Tl2SiS3,S3 Si1 Tl2,AB2C3,S-Si-Tl,3,mp-8190_top-down-relax,2,P-1,S|Si|Tl,2,P-1,-1,triclinic,spglib,-P 1,2.8831,-0.2634,-3.1465,False,False,-51.97853728,-4.331544773333333,-42.77917523,-3.564931269166667,-4.331544773333333,-3.564931269166667,0.0,0.0,0.11685484249999956,0,False,6.550585049188359,8.326106300302005,24.12448329996037,90.45974816359583,91.67785385828715,91.37642852767686,1314.7764722197708,
1.1011000000000002,2dm-5110,mp-743987,mp-743987,top-down,Ti3V2O9,O9 Ti3 V2,A2B3C9,O-Ti-V,3,mp-743987_top-down-relax,13,P2/c,O|Ti|V,13,P2/c,2/m,monoclinic,spglib,-P 2yc,1.1011000000000002,-1.4394,-2.5405,True,False,-235.54795399,-8.412426928214286,-207.4480726,-7.408859735714286,-8.412426928214286,-7.408859735714286,8.008926,8.008926,0.045582523214285686,0.22487823419641906,True,5.13283518,6.712033799967883,28.429178720000937,88.14837818494489,90.0,90.0,978.9239260102821,
2.0543,2dm-5111,mp-567441,mp-567441,top-down,HfIN,Hf1 I1 N1,ABC,Hf-I-N,3,mp-567441_top-down-relax,164,P-3m1,Hf|I|N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.0543,0.9948,-1.0595,False,False,-48.10879971,-8.018133285,-44.44741881,-7.407903135000001,-8.018133285,-7.407903135000001,-0.0,-0.0,,0,False,3.70220928,3.702209317579877,27.0029313,90.0,90.0,60.0000003357812,320.5261590088313,
0.0,2dm-5112,mp-608254,mp-608254,top-down,SmClF,Cl1 F1 Sm1,ABC,Cl-F-Sm,3,mp-608254_top-down-relax,129,P4/nmm,Cl|F|Sm,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-32.33796427,-5.389660711666667,-27.3051628,-4.550860466666667,-5.389660711666667,-4.550860466666667,5.4e-06,5.4e-06,0.05217742166666639,0.23573645916666486,False,3.62987573,3.62987573,26.01247,90.0,90.0,90.0,342.74024788907496,
3.7601,2dm-5113,mp-555234,mp-555234,top-down,RbSbBrF3,Br1 F3 Rb1 Sb1,ABCD3,Br-F-Rb-Sb,4,mp-555234_top-down-relax,2,P-1,Br|F|Rb|Sb,2,P-1,-1,triclinic,spglib,-P 1,3.7601,-0.8066,-4.5667,False,False,-50.63989106,-4.219990921666667,-41.41110411,-3.4509253424999997,-4.219990921666667,-3.4509253424999997,0.0,0.0,0.09466609333333365,0.03991104660714395,False,4.40806276203911,7.520451559273328,26.383072874819145,88.10728877504802,87.99181951145268,75.72792465063708,846.8319636215066,
0.39419999999999966,2dm-5114,mp-5495,mp-5495,top-down,Ag2PdO2,Ag2 O2 Pd1,AB2C2,Ag-O-Pd,3,mp-5495_top-down-relax,47,Pmmm,Ag|O|Pd,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.39419999999999966,-2.3591,-2.7533,False,False,-21.3792384,-4.27584768,-13.94947558,-2.789895116,-4.27584768,-2.789895116,0.0,0.0,0.16914030800000024,0.12306931200000104,False,3.05296289,4.338279158119323,23.20567279946646,90.00684701106289,90.0,90.0,307.3499742029316,
0.0,2dm-5115,mp-634802,mp-634802,top-down,Np(OF)2,F2 Np1 O2,AB2C2,F-Np-O,3,mp-634802_top-down-relax,10,P2/m,F|Np|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-38.73892209,-7.747784418,-33.77766374,-6.755532748,-7.747784418,-6.755532748,3.002728,3.002728,0.043383692000000806,0.5220679899999983,False,3.7395763045863104,4.3535833,23.246611231092036,90.0,90.52644666766021,90.0,378.45180233247237,
1.1474000000000002,2dm-5116,mp-691,mp-691,top-down,SnSe,Se1 Sn1,AB,Se-Sn,2,mp-691_top-down-relax,31,Pmn2_1,Se|Sn,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.1474000000000002,-0.9015,-2.0489,False,False,-16.53055096,-4.13263774,-11.4923641,-2.873091025,-4.13263774,-2.873091025,0.0,0.0,0.15176595625000022,0.0458706900000001,False,4.22476818,4.50601574,22.78733416,90.0,90.0,90.0,433.7995617322299,
0.0,2dm-5117,mp-765865,mp-765865,top-down,CrCo3O8,Co3 Cr1 O8,AB3C8,Co-Cr-O,3,mp-765865_top-down-relax,164,P-3m1,Co|Cr|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-70.87828567,-5.906523805833333,-58.93103798,-4.910919831666667,-5.906523805833333,-4.910919831666667,2.8086775,2.8086775,0.0516215683333332,0.23185345541666003,True,5.71858494,5.71858458457085,21.82467644,90.0,90.0,60.000003728585526,618.095507845524,
2.1696999999999997,2dm-5118,mp-625199,mp-625199,top-down,ScHO2,H1 O2 Sc1,ABC2,H-O-Sc,3,mp-625199_top-down-relax,1,P1,H|O|Sc,1,P1,1,triclinic,spglib,P 1,2.1696999999999997,-1.2289,-3.3986,False,False,-57.7872314,-7.223403925,-52.12475389,-6.51559423625,-7.223403925,-6.51559423625,0.0,0.0,0.11968585249999997,0.2990735362499999,False,3.457037391038467,3.8107220675061777,25.762438,90.0,90.0,81.323823922295,335.50569294839636,
2.0333,2dm-5119,mp-765917,mp-765917,top-down,LiV2OF5,F5 Li1 O1 V2,ABC2D5,F-Li-O-V,4,mp-765917_top-down-relax,8,Cm,F|Li|O|V,8,Cm,m,monoclinic,spglib,C -2y,2.0333,-2.9957,-5.029,False,False,-54.83124728,-6.0923608088888885,-44.71992708,-4.968880786666666,-6.0923608088888885,-4.968880786666666,3.998448,3.998448,0.10409703777777768,0.12581436055557482,True,5.30155510004515,5.342072917894824,23.335555,90.0,90.0,60.24987799976741,573.7859180470117,
0.0,2dm-5120,mp-30428,mp-30428,top-down,BaCu,Ba1 Cu1,AB,Ba-Cu,2,mp-30428_top-down-relax,191,P6/mmm,Ba|Cu,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-11.81754799,-2.9543869975,-2.61726218,-0.654315545,-2.9543869975,-0.654315545,3e-07,3e-07,0.16906206000000001,0.12386352125000011,False,4.38325526,4.3832550639043415,24.53210634,90.0,90.0,120.00000147990298,408.1868125077145,
2.1517,2dm-5121,mp-985575,mp-985575,top-down,LiAg(CO2)2,Ag1 C2 Li1 O4,ABC2D4,Ag-C-Li-O,4,mp-985575_top-down-relax,2,P-1,Ag|C|Li|O,2,P-1,-1,triclinic,spglib,-P 1,2.1517,-2.1754,-4.3271,False,False,-104.22846198,-6.51427887375,-93.64995295,-5.853122059375,-6.51427887375,-5.853122059375,0.0,0.0,,0.18465814234375078,False,5.62004365406464,9.857309232010708,21.239826427929195,90.94446999072285,90.66383187142442,93.07402201885057,1174.71033533809,
0.0,2dm-5122,mp-971820,mp-971820,top-down,ZnH,H1 Zn1,AB,H-Zn,2,mp-971820_top-down-relax,183,P6mm,H|Zn,183,P6mm,6mm,hexagonal,spglib,P 6 -2,0.0,,,False,True,-3.19127689,-1.595638445,-0.83666306,-0.41833153,-1.595638445,-0.41833153,2.4e-06,2.4e-06,0.35553442999999996,0.6606432981900001,False,2.69020401,2.690204225522536,21.790585,90.0,90.0,119.99999747281987,136.57461931395716,
2.6609,2dm-5123,mvc-671,mvc-671,top-down,W3O8,O8 W3,A3B8,O-W,2,mvc-671_top-down-relax,2,P-1,O|W,2,P-1,-1,triclinic,spglib,-P 1,2.6609,-2.7527,-5.4136,False,False,-81.60289704,-7.418445185454545,-72.12088299,-6.556443908181818,-7.418445185454545,-6.556443908181818,2.0027869,2.0027869,0.056767935454545615,0.15206772597902152,True,4.980978027634341,5.45872663817402,25.19282455307208,90.0585509221327,90.0167159580798,103.69052196297795,665.5256708146821,
0.7167000000000001,2dm-5124,mp-568008,mp-568008,top-down,Rb3Mn2Cl7,Cl7 Mn2 Rb3,A2B3C7,Cl-Mn-Rb,3,mp-568008_top-down-relax,123,P4/mmm,Cl|Mn|Rb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.7167000000000001,-0.438,-1.1547,False,False,-51.1377124,-4.2614760333333335,-40.53402302,-3.3778352516666668,-4.2614760333333335,-3.3778352516666668,10.0227249,10.0227249,,0.13036719458333668,False,4.79435328,4.79435328,30.48603088,90.0,90.0,90.0,700.7465211651237,
2.9148,2dm-5125,mp-568949,mp-568949,top-down,TlBr,Br1 Tl1,AB,Br-Tl,2,mp-568949_top-down-relax,129,P4/nmm,Br|Tl,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.9148,-0.4885,-3.4033,False,False,-11.37721426,-2.844303565,-6.54500185,-1.6362504625,-2.844303565,-1.6362504625,0.0,0.0,,0.0392359149999999,False,4.64196612,4.66635106,23.438057,90.0,90.0,90.0,507.6927728077921,
2.6195,2dm-5126,mvc-11686,mvc-11686,top-down,SnO2,O2 Sn1,AB2,O-Sn,2,mvc-11686_top-down-relax,164,P-3m1,O|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.6195,-3.3256,-5.9451,False,False,-18.37378736,-6.124595786666667,-15.0234214,-5.007807133333333,-6.124595786666667,-5.007807133333333,0.0,0.0,0.08641381666666614,0.15888345000000026,False,3.22938401,3.2293846696095625,22.030689,90.0,90.0,60.00000665418116,198.97486119171162,
0.0,2dm-5127,mvc-11457,mvc-11457,top-down,WO3,O3 W1,AB3,O-W,2,mvc-11457_top-down-relax,187,P-6m2,O|W,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-25.10976045,-6.2774401125,-21.70527807,-5.4263195175,-6.2774401125,-5.4263195175,0.2570557,0.2570557,0.06958143750000012,1.23357269,True,3.54553861,3.5455385810125573,23.610757,90.0,90.0,120.0000003637513,257.04252350775283,
0.0,2dm-5128,mvc-13757,mvc-13757,top-down,Mg(SnN)2,Mg1 N2 Sn2,AB2C2,Mg-N-Sn,3,mvc-13757_top-down-relax,115,P-4m2,Mg|N|Sn,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,True,-26.37572431,-5.275144861999999,-20.11612977,-4.023225954,-5.275144861999999,-4.023225954,-2.1e-06,-2.1e-06,0.048883255999999875,0.26528430400000147,False,3.32613346,3.32613346,25.041807,90.0,90.0,90.0,277.0416125320138,
1.4632999999999998,2dm-5129,mp-32497,mp-32497,top-down,VBrO,Br1 O1 V1,ABC,Br-O-V,3,mp-32497_top-down-relax,59,Pmmn,Br|O|V,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.4632999999999998,-2.2509,-3.7142,False,False,-37.33855101,-6.223091835000001,-31.34219229,-5.223698715,-6.223091835000001,-5.223698715,4.005012,4.005012,0.03916119833333287,0,True,3.45605745,3.83416531,25.593804,90.0,90.0,90.0,339.1459431661812,
3.367,2dm-5130,mp-30993,mp-30993,top-down,LaIO,I1 La1 O1,ABC,I-La-O,3,mp-30993_top-down-relax,129,P4/nmm,I|La|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.367,0.6887,-2.6783,True,False,-39.69693344,-6.616155573333334,-36.24431353,-6.040718921666667,-6.616155573333334,-6.040718921666667,-0.0,-0.0,0.04826654000000019,0,False,4.15010818,4.15010818,26.203078,90.0,90.0,90.0,451.3060387481701,
0.8623000000000001,2dm-5131,mp-558446,mp-558446,top-down,AgHgSI,Ag1 Hg1 I1 S1,ABCD,Ag-Hg-I-S,4,mp-558446_top-down-relax,51,Pmma,Ag|Hg|I|S,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.8623000000000001,-1.9692,-2.8315,False,False,-37.70861833,-2.356788645625,-19.90688838,-1.24418052375,-2.356788645625,-1.24418052375,-0.0,-0.0,0.11246094562499986,0.051113990000000165,False,4.52647532,10.23672011,30.66892793,90.0,90.0,90.0,1421.0834471815133,
2.5689,2dm-5132,mp-989192,mp-989192,top-down,SnClF,Cl1 F1 Sn1,ABC,Cl-F-Sn,3,mp-989192_top-down-relax,129,P4/nmm,Cl|F|Sn,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.5689,-0.8409,-3.4098,False,False,-25.09944162,-4.18324027,-18.58314782,-3.0971913033333336,-4.18324027,-3.0971913033333336,-0.0,-0.0,0.08069061999999949,0.05206631833333386,False,3.94469358,3.94469358,25.145386,90.0,90.0,90.0,391.2774804756158,
0.0,2dm-5133,mp-571033,mp-571033,top-down,NiSe,Ni1 Se1,AB,Ni-Se,2,mp-571033_top-down-relax,129,P4/nmm,Ni|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-19.30581832,-4.82645458,-12.13620287,-3.0340507175,-4.82645458,-3.0340507175,2.0012445,2.0012445,0.13771088249999996,0.09304268166666674,False,3.66297142,3.66297142,22.999456,90.0,90.0,90.0,308.59197230231143,
0.05819999999999992,2dm-5134,mp-556194,mp-556194,top-down,SrSbSe2F,F1 Sb1 Se2 Sr1,ABCD2,F-Sb-Se-Sr,4,mp-556194_top-down-relax,129,P4/nmm,F|Sb|Se|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.05819999999999992,-0.8101,-0.8683,True,False,-46.32050119,-4.6320501190000005,-40.47972523,-4.047972523,-4.6320501190000005,-4.047972523,0.0,0.0,0.05827507999999959,0.029561955999999334,False,4.09937732,4.09937732,31.433081,90.0,90.0,90.0,528.2296072403685,
0.0,2dm-5135,mvc-8235,mvc-8235,top-down,CaBi2O5,Bi2 Ca1 O5,AB2C5,Bi-Ca-O,3,mvc-8235_top-down-relax,38,Amm2,Bi|Ca|O,38,Amm2,mm2,orthorhombic,spglib,A 2 -2,0.0,,,False,True,-44.59552546,-5.5744406825,-36.69908715,-4.58738589375,-5.5744406825,-4.58738589375,4.3e-06,4.3e-06,,0.28360575140625066,False,4.11515872,6.076563839441651,24.11379055,90.0,90.0,109.79215103162299,567.369709559943,
0.9231,2dm-5136,mp-557685,mp-557685,top-down,NbIO2,I1 Nb1 O2,ABC2,I-Nb-O,3,mp-557685_top-down-relax,11,P2_1/m,I|Nb|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.9231,-1.4776,-2.4007,False,False,-58.37889199,-7.29736149875,-52.44410906,-6.5555136325,-7.29736149875,-6.5555136325,-0.0,-0.0,0.03532184125000004,1.750958333524011e-05,False,3.80973729,3.97156111,27.400193,90.0,90.0,90.0,414.5814824183546,
0.0,2dm-5137,mp-7861,mp-7861,top-down,CrCuSe2,Cr1 Cu1 Se2,ABC2,Cr-Cu-Se,3,mp-7861_top-down-relax,156,P3m1,Cr|Cu|Se,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-20.12663325,-5.0316583125,-13.6856022,-3.42140055,-5.0316583125,-3.42140055,3.9365923,3.9365923,,0.5668365968750093,False,3.81674861,3.816748236938066,25.082471,90.0,90.0,60.000006513931105,316.4375757908924,
0.0,2dm-5138,mp-569701,mp-569701,top-down,ErTe3,Er1 Te3,AB3,Er-Te,2,mp-569701_top-down-relax,51,Pmma,Er|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-32.38214343,-4.04776792875,-26.26108957,-3.28263619625,-4.04776792875,-3.28263619625,0.0012021,0.0012021,0.0506808000000003,0.3371098562499997,False,4.01159619,4.60028372,30.429997,90.0,90.0,90.0,561.5697906356394,
4.1941,2dm-5139,mp-625150,mp-625150,top-down,ScHO2,H1 O2 Sc1,ABC2,H-O-Sc,3,mp-625150_top-down-relax,31,Pmn2_1,H|O|Sc,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,4.1941,0.3057,-3.8884,True,False,-59.7373184,-7.4671648,-54.18797223,-6.77349652875,-7.4671648,-6.77349652875,-0.0,-0.0,0.08771841125000002,0.054790373281250915,False,3.2793933,4.00977386,26.10339,90.0,90.0,90.0,343.2498035896276,
0.0,2dm-5140,mp-675056,mp-675056,top-down,Na3(TiS2)10,Na3 S20 Ti10,A3B10C20,Na-S-Ti,3,mp-675056_top-down-relax,8,Cm,Na|S|Ti,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,True,-209.6881082,-6.3541850969696965,-186.12537419,-5.6401628542424245,-6.3541850969696965,-5.6401628542424245,-0.0039666,-0.0039666,,0,False,5.9440060360247235,9.053868885137298,29.430322685203752,89.9792822606741,89.93688575415469,70.83693528172176,1496.0658434843324,
3.7412,2dm-5141,mp-31250,mp-31250,top-down,BiBO3,B1 Bi1 O3,ABC3,B-Bi-O,3,mp-31250_top-down-relax,14,P2_1/c,B|Bi|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.7412,0.3172,-3.424,False,False,-138.0958396,-6.904791980000001,-125.43138226,-6.271569113,-6.904791980000001,-6.271569113,-0.0,-0.0,0.10639308349999954,0.050050366000002455,False,4.98627844,8.276045948165656,23.59741379191244,90.96188403494443,90.0,90.0,973.6494535111551,
0.02770000000000028,2dm-5142,mp-760595,mp-760595,top-down,CuCO3,C1 Cu1 O3,ABC3,C-Cu-O,3,mp-760595_top-down-relax,14,P2_1/c,C|Cu|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.02770000000000028,-5.2081,-5.2358,False,False,-130.34633137,-6.5173165685,-109.15842536,-5.457921268,-6.5173165685,-5.457921268,3.9962219,3.9962219,0.14925508149999978,0.13890526799999758,False,6.52941045,8.370132911050968,23.3173977145346,89.60495224704795,90.0,90.0,1274.3129056496844,
0.23570000000000002,2dm-5143,mp-765899,mp-765899,top-down,LiCoO2,Co1 Li1 O2,ABC2,Co-Li-O,3,mp-765899_top-down-relax,156,P3m1,Co|Li|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.23570000000000002,-2.9775,-3.2132,False,False,-20.73677605,-5.1841940125,-17.19359106,-4.298397765,-5.1841940125,-4.298397765,3.999879,3.999879,0.42597982749999996,0.5079239774999991,True,3.00518421,3.005184412628194,23.662381,90.0,90.0,119.9999978796345,185.06799064879996,
1.4201000000000006,2dm-5144,mvc-6391,mvc-6391,top-down,MoF5,F5 Mo1,AB5,F-Mo,2,mvc-6391_top-down-relax,51,Pmma,F|Mo,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,1.4201000000000006,-5.7825,-7.2026,True,False,-57.96115566,-4.8300963050000005,-45.12316439,-3.7602636991666665,-4.8300963050000005,-3.7602636991666665,2.0015248,2.0015248,0.033102832500000456,0.28724911999999936,True,3.57701495,8.48908465,23.603522,90.0,90.0,90.0,716.7346994171129,
2.3712,2dm-5145,mp-645124,mp-645124,top-down,ZnWO4,O4 W1 Zn1,ABC4,O-W-Zn,3,mp-645124_top-down-relax,53,Pmna,O|W|Zn,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,2.3712,-1.8911,-4.2623,False,False,-147.89875506,-6.1624481275,-124.02088906,-5.167537044166667,-6.1624481275,-5.167537044166667,-0.0,-0.0,0.07708585291666648,0.363888397500002,True,5.45498513,7.12542649,23.72655083,90.0,90.0,90.0,922.2295712323818,
1.4708999999999994,2dm-5146,mp-754214,mp-754214,top-down,TlAsO4,As1 O4 Tl1,ABC4,As-O-Tl,3,mp-754214_top-down-relax,111,P-42m,As|O|Tl,111,P-42m,-42m,tetragonal,spglib,P -4 2,1.4708999999999994,-4.663,-6.1339,False,False,-32.08001015,-5.346668358333333,-27.17046133,-4.528410221666666,-5.346668358333333,-4.528410221666666,0.0,0.0,0.23021429666666737,0.03165691416666583,False,4.66472978,4.66472978,22.22090087,90.0,90.0,90.0,483.52022377617766,
1.8671,2dm-5147,mp-674328,mp-674328,top-down,Zn(InS2)2,In2 S4 Zn1,AB2C4,In-S-Zn,3,mp-674328_top-down-relax,10,P2/m,In|S|Zn,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.8671,-0.6491,-2.5162,True,False,-55.30464703,-3.9503319307142855,-41.26527441,-2.947519600714286,-3.9503319307142855,-2.947519600714286,0.0,0.0,0.02206196428571383,0,False,3.90313512,6.73792487,29.49486,90.0,90.0,90.0,775.6862432621962,
0.39590000000000014,2dm-5148,mp-583463,mp-583463,top-down,FeCl3,Cl3 Fe1,AB3,Cl-Fe,2,mp-583463_top-down-relax,162,P-31m,Cl|Fe,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.39590000000000014,-4.7293,-5.1252,False,False,-33.61370068,-4.201712585,-25.67045059,-3.20880632375,-4.201712585,-3.20880632375,9.998626,9.998626,0.06959734083333302,0,False,6.082729070000006,6.082728397972933,22.757879,90.0,90.0,119.99999852992141,729.2212574717802,
3.8441,2dm-5149,mp-769630,mp-769630,top-down,Li2Mn3F8,F8 Li2 Mn3,A2B3C8,F-Li-Mn,3,mp-769630_top-down-relax,164,P-3m1,F|Li|Mn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.8441,-0.997,-4.8411,True,False,-75.95527717,-5.842713628461539,-59.58528833,-4.583483717692308,-5.842713628461539,-4.583483717692308,14.9963504,14.9963504,0.0435835938461544,0.09767457076922881,True,6.39892357,6.398923508181579,21.71985365,90.0,90.0,59.99999973212064,770.1961914561043,
0.0,2dm-5150,mp-973954,mp-973954,top-down,LuFeGe2,Fe1 Ge2 Lu1,ABC2,Fe-Ge-Lu,3,mp-973954_top-down-relax,129,P4/nmm,Fe|Ge|Lu,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-45.15324792,-5.64415599,-26.13301826,-3.2666272825,-5.64415599,-3.2666272825,1.7712147,1.7712147,0.3379232762500002,0.4024834600568168,False,4.05027872,4.04612785,26.923464,90.0,90.0,90.0,441.22026149084047,
2.4926,2dm-5151,mvc-15178,mvc-15178,top-down,SbF4,F4 Sb1,AB4,F-Sb,2,mvc-15178_top-down-relax,89,P422,F|Sb,89,P422,422,tetragonal,spglib,P 4 2,2.4926,-3.5783,-6.0709,False,False,-44.65633846,-4.465633846,-36.29832402,-3.6298324020000003,-4.465633846,-3.6298324020000003,-0.0,-0.0,0.05639500999999969,0.1769432041250001,False,5.138482465501037,5.156650506154874,22.371357,90.0,90.0,89.99806014140975,592.7818596568409,
1.8263,2dm-5152,mp-861911,mp-861911,top-down,Sb2S2O,O1 S2 Sb2,AB2C2,O-S-Sb,3,mp-861911_top-down-relax,11,P2_1/m,O|S|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.8263,-1.2038,-3.0301,False,False,-48.84387944,-4.884387944,-45.30825231,-4.530825231,-4.884387944,-4.530825231,0.0,0.0,0.11501196000000036,0.022404538500000015,False,4.092586761720497,10.138928170954458,23.478738,90.0,90.0,89.9975524559417,974.2371597059196,
1.0575999999999999,2dm-5153,mvc-13223,mvc-13223,top-down,VO2,O2 V1,AB2,O-V,2,mvc-13223_top-down-relax,2,P-1,O|V,2,P-1,-1,triclinic,spglib,-P 1,1.0575999999999999,-4.6717,-5.7293,False,False,-91.65117808,-7.637598173333333,-78.50462115,-6.542051762500001,-7.637598173333333,-6.542051762500001,3.9985764,3.9985764,0.0417526241666657,0.13704320666666803,True,5.232351947703068,5.872390280630861,21.958543,90.0,90.0,92.828128050941,673.8854853878595,
0.0,2dm-5154,mvc-1391,mvc-1391,top-down,Ba2Cr3O7,Ba2 Cr3 O7,A2B3C7,Ba-Cr-O,3,mvc-1391_top-down-relax,25,Pmm2,Ba|Cr|O,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-82.28626039,-6.857188365833333,-70.21131937,-5.8509432808333335,-6.857188365833333,-5.8509432808333335,8.0305422,8.0305422,0.016691593333332477,0.4426398982291708,True,3.780065767992913,3.8123942160388373,29.45145,90.0,90.0,90.01439042920043,424.42780333518255,
1.8617000000000001,2dm-5155,mp-542812,mp-542812,top-down,GaTe,Ga1 Te1,AB,Ga-Te,2,mp-542812_top-down-relax,12,C2/m,Ga|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.8617000000000001,-1.0681,-2.9298,False,False,-41.4058066,-3.4504838833333333,-23.70166555,-1.9751387958333335,-3.4504838833333333,-1.9751387958333335,0.0,0.0,0.07332054083333328,0.00010318166666678508,False,4.12106218,12.073356080776495,25.457988,90.0,90.0,99.8266364771347,1248.0798470920054,
0.8130000000000002,2dm-5156,mp-31036,mp-31036,top-down,CuTe2Br,Br1 Cu1 Te2,ABC2,Br-Cu-Te,3,mp-31036_top-down-relax,17,P222_1,Br|Cu|Te,17,P222_1,222,orthorhombic,spglib,P 2c 2,0.8130000000000002,-2.2034,-3.0164,False,False,-25.51009571,-3.18876196375,-16.05679716,-2.007099645,-3.18876196375,-2.007099645,0.0,0.0,0.12755374375000006,0,False,5.15760862,8.28190412,22.97503,90.0,90.0,90.0,981.3742727671062,
3.0592999999999995,2dm-5157,mp-627380,mp-627380,top-down,Mn(ReO4)2,Mn1 O8 Re2,AB2C8,Mn-O-Re,3,mp-627380_top-down-relax,147,P-3,Mn|O|Re,147,P-3,-3,trigonal,spglib,-P 3,3.0592999999999995,-3.3391,-6.3984,False,False,-90.57085954,-8.233714503636364,-78.91621396,-7.174201269090909,-8.233714503636364,-7.174201269090909,5.000708,5.000708,0.0633375254545463,0,True,5.9232782,5.923278951726567,27.11913,90.0,90.0,120.00000137156842,824.0066094391875,
0.0,2dm-5158,mvc-1059,mvc-1059,top-down,Ba(MoO2)4,Ba1 Mo4 O8,AB4C8,Ba-Mo-O,3,mvc-1059_top-down-relax,162,P-31m,Ba|Mo|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-87.1704568,-6.7054197538461535,-74.13585495,-5.7027580730769225,-6.7054197538461535,-5.7027580730769225,10.0017637,10.0017637,0.054970253076923825,0.5531737426923105,True,5.79905496,5.799054305108316,24.629999,90.0,90.0,119.99999824427601,717.314209585021,
0.0,2dm-5159,mp-8848,mp-8848,top-down,TaFeTe3,Fe1 Ta1 Te3,ABC3,Fe-Ta-Te,3,mp-8848_top-down-relax,11,P2_1/m,Fe|Ta|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-62.00924059,-6.200924059,-49.879093,-4.9879093,-6.200924059,-4.9879093,3.8317601,3.8317601,0.08295438100000041,0.024307136555552944,False,3.47081111,10.373746,24.499633,90.0,90.0,90.0,882.1169513435696,
1.4370000000000003,2dm-5160,mvc-5746,mvc-5746,top-down,SbO2,O2 Sb1,AB2,O-Sb,2,mvc-5746_top-down-relax,11,P2_1/m,O|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.4370000000000003,-2.6578,-4.0948,False,False,-70.867204,-5.905600333333333,-64.21312056,-5.351093379999999,-5.905600333333333,-5.351093379999999,-0.0,-0.0,0.047963112500001515,0.14693367666666646,False,3.20260221,10.637772007436569,22.750005999538626,89.82350056993677,90.0,90.0,775.0560881466521,
0.0,2dm-5161,mvc-6945,mvc-6945,top-down,BiO2,Bi1 O2,AB2,Bi-O,2,mvc-6945_top-down-relax,164,P-3m1,Bi|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-16.12925841,-5.376419469999999,-13.19587308,-4.39862436,-5.376419469999999,-4.39862436,0.0074655,0.0074655,0.03733848666666617,0.2187232950000002,False,3.5795078950189394,3.5792409085964882,21.972984,90.0,90.0,120.02372092620604,243.74183043452334,
4.1115,2dm-5162,mp-772126,mp-772126,top-down,Li4Fe(PO4)2,Fe1 Li4 O8 P2,AB2C4D8,Fe-Li-O-P,4,mp-772126_top-down-relax,2,P-1,Fe|Li|O|P,2,P-1,-1,triclinic,spglib,-P 1,4.1115,0.3301,-3.7814,False,False,-96.32709932,-6.421806621333333,-86.86683877,-5.791122584666667,-6.421806621333333,-5.791122584666667,4.0002038,4.0002038,0.0830880753333334,0.11401589399999956,True,4.900485632694665,6.123662788044965,21.654072165804685,82.91928311055264,85.338439536973,85.81064654059789,641.4198574490542,
1.6995999999999993,2dm-5163,mvc-13941,mvc-13941,top-down,CoF4,Co1 F4,AB4,Co-F,2,mvc-13941_top-down-relax,127,P4/mbm,Co|F,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,1.6995999999999993,-7.2176,-8.9172,False,False,-39.47342004,-3.9473420040000002,-27.68589026,-2.768589026,-3.9473420040000002,-2.768589026,6.0022624,6.0022624,0.037261124000000034,0,True,5.4951235492517325,5.495857546072784,22.43107,90.0,90.0,89.98455337969594,677.4276257485651,
0.0,2dm-5164,mp-771844,mp-771844,top-down,Mn3VO8,Mn3 O8 V1,AB3C8,Mn-O-V,3,mp-771844_top-down-relax,164,P-3m1,Mn|O|V,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-86.47443828,-7.20620319,-72.31493305,-6.026244420833333,-7.20620319,-6.026244420833333,10.0007976,10.0007976,0.07512570083333348,0.11325740927083316,True,5.83268222465579,5.86914506683522,21.936704,90.0,90.0,60.26670989400283,652.0878233953283,
1.0829000000000004,2dm-5165,mvc-6948,mvc-6948,top-down,MoO2,Mo1 O2,AB2,Mo-O,2,mvc-6948_top-down-relax,12,C2/m,Mo|O,12,C2/m,-1,monoclinic,spglib,-C 2y,1.0829000000000004,-3.449,-4.5319,False,False,-86.39246469,-7.1993720575,-74.4661004,-6.205508366666667,-7.1993720575,-6.205508366666667,8.0010258,8.0010258,0.042672090833332454,0.21686536749999874,True,5.485475574713675,6.526788520944838,21.902563458265877,89.93695587554382,89.98981189727168,87.0047636232341,783.0956382234914,
0.0,2dm-5166,mp-771272,mp-771272,top-down,MnTlO3,Mn1 O3 Tl1,ABC3,Mn-O-Tl,3,mp-771272_top-down-relax,162,P-31m,Mn|O|Tl,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-59.11943178,-5.911943178,-46.94968283,-4.694968283,-5.911943178,-4.694968283,4.4589914,4.4589914,0.10493110500000036,0.17016837606250146,True,5.15362202,5.153622234812959,24.291247,90.0,90.0,60.00000140400842,558.7346334831121,
0.0,2dm-5167,mp-865373,mp-865373,top-down,YCo,Co1 Y1,AB,Co-Y,2,mp-865373_top-down-relax,191,P6/mmm,Co|Y,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-26.82019306,-6.705048265,-19.54541264,-4.88635316,-6.705048265,-4.88635316,1.411815,1.411815,,0.2746069224999994,False,3.93672768,3.93678404565057,23.168812647494214,89.99250634368678,90.0,60.00046505347326,310.96635669118854,
4.2912,2dm-5168,mp-637256,mp-637256,top-down,KC2N3,C2 K1 N3,AB2C3,C-K-N,3,mp-637256_top-down-relax,11,P2_1/m,C|K|N,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,4.2912,-0.0658,-4.357,True,False,-89.83075859,-7.485896549166667,-85.8454561,-7.153788008333334,-7.485896549166667,-7.153788008333334,0.0,0.0,0.07472456916666559,0.1471854294444448,False,3.97291141,8.50088682,24.375925,90.0,90.0,90.0,823.2547024309541,
3.4007,2dm-5169,mp-504474,mp-504474,top-down,TbHO2,H1 O2 Tb1,ABC2,H-O-Tb,3,mp-504474_top-down-relax,59,Pmmn,H|O|Tb,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,3.4007,0.0524,-3.3483,True,False,-56.56179665,-7.07022458125,-51.31309724,-6.414137155,-7.07022458125,-6.414137155,0.0,0.0,0.04360954000000028,0.05882772125000013,False,3.6067982174640387,4.26165683,27.82017734068472,90.0,90.00714463759357,90.0,427.62216926214376,
2.8327,2dm-5170,mp-608490,mp-608490,top-down,NaHgCl3,Cl3 Hg1 Na1,ABC3,Cl-Hg-Na,3,mp-608490_top-down-relax,11,P2_1/m,Cl|Hg|Na,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.8327,-2.5481,-5.3808,True,False,-24.5136335,-2.4513633500000003,-15.56380666,-1.556380666,-2.4513633500000003,-1.556380666,0.0,0.0,0.047602627500000105,0.06212308000000011,False,3.99215061,7.35171877,27.270928,90.0,90.0,90.0,800.3790629924367,
4.105,2dm-5171,mp-556012,mp-556012,top-down,NaCSN,C1 N1 Na1 S1,ABCD,C-N-Na-S,4,mp-556012_top-down-relax,31,Pmn2_1,C|N|Na|S,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,4.105,0.0688,-4.0362,False,False,-48.43860065,-6.05482508125,-44.55857889,-5.56982236125,-6.05482508125,-5.56982236125,0.0,0.0,0.036630603749999935,0.06139785500000006,False,3.97154914,5.78213435,24.559851,90.0,90.0,90.0,563.9931724768518,
4.3479,2dm-5172,mp-34260,mp-34260,top-down,ZrF4,F4 Zr1,AB4,F-Zr,2,mp-34260_top-down-relax,123,P4/mmm,F|Zr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,4.3479,-4.6505,-8.9984,False,False,-33.68700095,-6.73740019,-28.32158488,-5.664316976,-6.73740019,-5.664316976,0.0,0.0,0.0006579279999998633,0.13261621699999981,False,4.22064647,4.22064647,23.891423,90.0,90.0,90.0,425.5983838826205,
0.0,2dm-5173,mp-776320,mp-776320,top-down,CuAsO3,As1 Cu1 O3,ABC3,As-Cu-O,3,mp-776320_top-down-relax,162,P-31m,As|Cu|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-55.64228217,-5.564228217,-45.1867156,-4.51867156,-5.564228217,-4.51867156,2.4e-05,2.4e-05,0.0821842910000008,0.08562671000000233,False,5.067881516579952,5.067653261698696,23.910258,90.0,90.0,119.9917179977336,531.8442604946318,
0.8546999999999993,2dm-5174,mp-774146,mp-774146,top-down,W(BrO)2,Br2 O2 W1,AB2C2,Br-O-W,3,mp-774146_top-down-relax,26,Pmc2_1,Br|O|W,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.8546999999999993,-3.9759,-4.8306,False,False,-53.87522459,-5.387522459,-47.09860749,-4.709860749,-5.387522459,-4.709860749,-0.0,-0.0,0.028960956000000593,0.06884268499999813,True,3.84904781,7.69350891,24.96619228,90.0,90.0,90.0,739.3159532149589,
0.0,2dm-5175,mvc-11097,mvc-11097,top-down,CrO3,Cr1 O3,AB3,Cr-O,2,mvc-11097_top-down-relax,187,P-6m2,Cr|O,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-22.92864357,-5.7321608925,-19.01559905,-4.7538997625,-5.7321608925,-4.7538997625,0.5994101,0.5994101,0.09760641250000024,0.9189268984375021,True,3.38613153,3.38613127770617,23.39152754,90.0,90.0,119.9999929624214,232.27200086534168,
0.7931,2dm-5176,mp-38605,mp-38605,top-down,Sn(BiTe2)2,Bi2 Sn1 Te4,AB2C4,Bi-Sn-Te,3,mp-38605_top-down-relax,164,P-3m1,Bi|Sn|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.7931,0.2206,-0.5725,False,False,-26.07624862,-3.7251783742857145,-18.72062444,-2.6743749200000004,-3.7251783742857145,-2.6743749200000004,0.0,0.0,0.0618476557142853,0.006256082857143408,False,4.44902872,4.44902878494204,31.30794,90.0,90.0,59.99999304759062,536.6801333445597,
1.2930000000000001,2dm-5177,mvc-700,mvc-700,top-down,Ni(WO4)2,Ni1 O8 W2,AB2C8,Ni-O-W,3,mvc-700_top-down-relax,2,P-1,Ni|O|W,2,P-1,-1,triclinic,spglib,-P 1,1.2930000000000001,-5.286,-6.579,True,False,-71.79630831,-6.526937119090909,-60.99316212,-5.54483292,-6.526937119090909,-5.54483292,0.0001051,0.0001051,0.04052564545454551,0.22247580852272542,True,4.8106652071842655,5.053930088738684,25.28744432774385,90.51425548158292,90.81726437181494,73.70223740454111,590.0344787407848,
0.0,2dm-5178,mp-3813,mp-3813,top-down,Ba2ZrS4,Ba2 S4 Zr1,AB2C4,Ba-S-Zr,3,mp-3813_top-down-relax,123,P4/mmm,Ba|S|Zr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-31.62603543,-4.518005061428572,-27.17709442,-3.88244206,-4.518005061428572,-3.88244206,0.9052626,0.9052626,,1.5034032455357158,False,5.0025854,5.0025854,29.28336637,90.0,90.0,90.0,732.8414471427355,
0.0,2dm-5179,mp-31025,mp-31025,top-down,Sc5NCl8,Cl8 N1 Sc5,AB5C8,Cl-N-Sc,3,mp-31025_top-down-relax,10,P2/m,Cl|N|Sc,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-81.62434064,-5.830310045714286,-69.45295384,-4.960925274285715,-5.830310045714286,-4.960925274285715,0.0250032,0.0250032,0.09891063571428482,0.02838348333332874,False,3.4888548,11.915097014067992,25.520572467245493,90.16061934713576,90.0,90.0,1060.8871367033623,
1.9223,2dm-5180,mp-769887,mp-769887,top-down,NbVO5,Nb1 O5 V1,ABC5,Nb-O-V,3,mp-769887_top-down-relax,85,P4/n,Nb|O|V,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,1.9223,-5.0505,-6.9728,True,False,-114.35379922,-8.168128515714285,-100.2194551,-7.158532507142858,-8.168128515714285,-7.158532507142858,-7.5e-06,-7.5e-06,0.1686087435714283,0.08810044392857286,True,6.77126824,6.77126824,27.3220872,90.0,90.0,90.0,1252.7197084254256,
0.0,2dm-5181,mp-568948,mp-568948,top-down,UTe3,Te3 U1,AB3,Te-U,2,mp-568948_top-down-relax,59,Pmmn,Te|U,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-45.559357,-5.694919625,-39.4296916,-4.92871145,-5.694919625,-4.92871145,4.0092023,4.0092023,,0.01111259875000048,False,4.20363146,6.1328898,26.917491,90.0,90.0,90.0,693.943913882558,
4.2762,2dm-5182,mp-703295,mp-703295,top-down,SrH2I2O,H2 I2 O1 Sr1,ABC2D2,H-I-O-Sr,4,mp-703295_top-down-relax,31,Pmn2_1,H|I|O|Sr,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,4.2762,-0.0973,-4.3735,True,False,-49.39748647,-4.116457205833333,-44.6306135,-3.719217791666667,-4.116457205833333,-3.719217791666667,-0.0,-0.0,,0,False,4.43365401,9.27077051,23.729878,90.0,90.0,90.0,975.3784027365786,
0.0,2dm-5183,mvc-13496,mvc-13496,top-down,BiF5,Bi1 F5,AB5,Bi-F,2,mvc-13496_top-down-relax,47,Pmmm,Bi|F,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-22.78206333,-3.797010555,-16.21847852,-2.7030797533333337,-3.797010555,-2.7030797533333337,-2.66e-05,-2.66e-05,0.06078824499999946,0.18361432000000022,False,3.8956323,4.7178996,24.01363511,90.0,90.0,90.0,441.35145211994546,
2.1965,2dm-5184,mp-770473,mp-770473,top-down,CaLaI5,Ca1 I5 La1,ABC5,Ca-I-La,3,mp-770473_top-down-relax,26,Pmc2_1,Ca|I|La,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,2.1965,-1.5255,-3.722,True,,,,-42.2832731,-3.020233792857143,,-3.020233792857143,-0.0,-0.0,,,False,4.45328242,18.11849053,24.677675,90.0,90.0,90.0,1991.1615254350993,
1.4049000000000005,2dm-5185,mp-762239,mp-762239,top-down,Mn(CO3)2,C2 Mn1 O6,AB2C6,C-Mn-O,3,mp-762239_top-down-relax,14,P2_1/c,C|Mn|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.4049000000000005,-5.5554,-6.9603,False,False,-133.22112439,-7.401173577222222,-120.55189872,-6.697327706666666,-7.401173577222222,-6.697327706666666,5.9996109,5.9996109,0.04059958333333391,0.09440170249999902,True,6.81948598,7.36017901,22.684709,90.0,90.0,90.0,1138.6053771948987,
0.0,2dm-5186,mp-765847,mp-765847,top-down,Co3SbO8,Co3 O8 Sb1,AB3C8,Co-O-Sb,3,mp-765847_top-down-relax,164,P-3m1,Co|O|Sb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-67.7189553,-5.643246275,-56.7467221,-4.728893508333333,-5.643246275,-4.728893508333333,10.0355601,10.0355601,0.0649234458333332,0.23324628677083226,True,6.00000757,6.0000070368468945,22.10759755,90.0,90.0,59.999997005443454,689.2483365742423,
0.0,2dm-5187,mvc-16271,mvc-16271,top-down,TiZn(BiO3)2,Bi2 O6 Ti1 Zn1,ABC2D6,Bi-O-Ti-Zn,4,mvc-16271_top-down-relax,99,P4mm,Bi|O|Ti|Zn,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-58.28716641,-5.828716641,-47.27497392,-4.727497392,-5.828716641,-4.727497392,0.7370299,0.7370299,0.7232778130000002,0.675658136500001,False,5.60686776,5.60686776,24.141421,90.0,90.0,90.0,758.933033054793,
2.0818,2dm-5188,mp-31256,mp-31256,top-down,U(SbO3)2,O6 Sb2 U1,AB2C6,O-Sb-U,3,mp-31256_top-down-relax,12,C2/m,O|Sb|U,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.0818,-1.9125,-3.9943,False,False,-67.92906063,-7.547673403333333,-61.90013402,-6.8777926688888895,-7.547673403333333,-6.8777926688888895,0.0,0.0,0.11613200111111066,0.04150077527778073,False,4.04337129,6.8887783490947045,23.249177416512882,89.63095289330636,90.00000002413753,72.93387752632553,619.0508655180489,
1.4110000000000003,2dm-5189,mp-541487,mp-541487,top-down,TlPt2Se3,Pt2 Se3 Tl1,AB2C3,Pt-Se-Tl,3,mp-541487_top-down-relax,164,P-3m1,Pt|Se|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.4110000000000003,-1.4641,-2.8751,False,False,-54.92456265,-4.5770468875,-42.30410797,-3.525342330833333,-4.5770468875,-3.525342330833333,-0.0,-0.0,0.11783934166666743,0,False,7.45484611,7.454845741549189,24.18334,90.0,90.0,120.00000159057046,1163.9230008371771,
0.07950000000000035,2dm-5190,mp-8436,mp-8436,top-down,Ta2PdSe6,Pd1 Se6 Ta2,AB2C6,Pd-Se-Ta,3,mp-8436_top-down-relax,12,C2/m,Pd|Se|Ta,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.07950000000000035,-2.8044,-2.8839,False,True,-56.05621005,-6.228467783333333,-48.87756632,-5.4308407022222225,-6.228467783333333,-5.4308407022222225,9e-07,9e-07,0.0890096288888893,0,False,3.40283644,9.737865947082371,23.910145,90.0,90.0,100.0624735017639,780.108070982177,
0.2819,2dm-5191,mp-684588,mp-684588,top-down,Sn3P4,P4 Sn3,A3B4,P-Sn,2,mp-684588_top-down-relax,5,C2,P|Sn,5,C2,2,monoclinic,spglib,C 2y,0.2819,0.3843,0.1024,False,False,-32.95887322,-4.7084104600000005,-26.44888959,-3.7784127985714284,-4.7084104600000005,-3.7784127985714284,0.0,0.0,-0.027841365714285526,0.12502632690476112,False,4.063069453587943,4.063069303914524,27.827615,90.0,90.0,119.57033850985367,399.55738362200174,
0.0,2dm-5192,mp-753357,mp-753357,top-down,SrBi5O9,Bi5 O9 Sr1,AB5C9,Bi-O-Sr,3,mp-753357_top-down-relax,6,Pm,Bi|O|Sr,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-85.97036201,-5.731357467333334,-71.60397656,-4.773598437333334,-5.731357467333334,-4.773598437333334,1.0029108,1.0029108,0.06095177199999924,0.08143454616666013,False,4.045531361280747,6.882184119747362,26.886843616626653,89.96736396332052,90.02530621936315,90.15203799956397,748.5831357410692,
0.0,2dm-5193,mvc-11008,mvc-11008,top-down,Ba2Fe3O8,Ba2 Fe3 O8,A2B3C8,Ba-Fe-O,3,mvc-11008_top-down-relax,123,P4/mmm,Ba|Fe|O,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-80.01867544,-6.155282726153846,-65.88106653,-5.067774348461539,-6.155282726153846,-5.067774348461539,13.868671,13.868671,0.011023093846153742,0.1643163805288479,True,3.8894941516334747,3.889494547009165,28.408565,90.0,90.0,90.09446034268642,429.76891141451534,
3.1102999999999996,2dm-5194,mp-764717,mp-764717,top-down,Li2MnF6,F6 Li2 Mn1,AB2C6,F-Li-Mn,3,mp-764717_top-down-relax,164,P-3m1,F|Li|Mn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.1102999999999996,-4.7747,-7.885,False,False,-45.07433765,-5.0082597388888885,-35.76423831,-3.973804256666667,-5.0082597388888885,-3.973804256666667,2.9994303,2.9994303,-0.014080127777778007,0.07219313259259241,True,5.773015033969435,5.773015007012318,21.30551100869403,90.0214702410883,89.97852975349176,120.00471125935056,614.903976467674,
1.3979,2dm-5195,mp-30096,mp-30096,top-down,Be2Te7Cl6,Be2 Cl6 Te7,A2B6C7,Be-Cl-Te,3,mp-30096_top-down-relax,10,P2/m,Be|Cl|Te,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.3979,-2.7229,-4.1208,False,False,-50.08697278,-3.339131518666667,-43.2548333,-2.8836555533333335,-3.339131518666667,-2.8836555533333335,-0.0,-0.0,0.15278951866666635,0.037209021458332714,False,5.43624514,16.54341812,22.861964,90.0,90.0,90.0,2056.069615974694,
1.6273,2dm-5196,mp-782685,mp-782685,top-down,Li3Fe3(OF)4,F4 Fe3 Li3 O4,A3B3C4D4,F-Fe-Li-O,4,mp-782685_top-down-relax,6,Pm,F|Fe|Li|O,6,Pm,m,monoclinic,spglib,P -2y,1.6273,-2.1146,-3.7419,True,False,-79.47517744,-5.676798388571428,-63.755168,-4.553940571428571,-5.676798388571428,-4.553940571428571,15.0031045,15.0031045,0.05075984571428638,0.1079953254365087,True,3.04746926,5.03413511,28.480105,90.0,90.0,90.0,436.9238853588256,
0.0,2dm-5197,mp-644136,mp-644136,top-down,Li2H2Pt,H2 Li2 Pt1,AB2C2,H-Li-Pt,3,mp-644136_top-down-relax,123,P4/mmm,H|Li|Pt,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-18.85028561,-3.770057122,-16.13169146,-3.226338292,-3.770057122,-3.226338292,5e-07,5e-07,0.10801847600000025,0.027308860333333573,False,3.09824863,3.1760539,23.13664104,90.0,90.0,90.0,227.66928261950133,
1.5077999999999996,2dm-5198,mp-624689,mp-624689,top-down,V2O5,O5 V2,A2B5,O-V,2,mp-624689_top-down-relax,59,Pmmn,O|V,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.5077999999999996,-4.9785,-6.4863,False,False,-102.35272725,-7.3109090892857145,-88.15013994,-6.296438567142857,-7.3109090892857145,-6.296438567142857,-8.4e-06,-8.4e-06,,0.14434627785714227,True,2.880090441287754,11.322993740556925,23.904205791567268,90.00098342489567,89.99657311730016,89.99973759709671,779.5459349168972,
2.0707000000000004,2dm-5199,mp-634809,mp-634809,top-down,U(OF)2,F2 O2 U1,AB2C2,F-O-U,3,mp-634809_top-down-relax,10,P2/m,F|O|U,10,P2/m,2/m,monoclinic,spglib,-P 2y,2.0707000000000004,-4.4638,-6.5345,True,False,-40.33544719,-8.067089438,-35.637377,-7.1274754,-8.067089438,-7.1274754,1.84e-05,1.84e-05,,0.1417378920000001,False,3.4172395,4.06646903341564,22.481093531441697,89.429331646725,90.0,90.0,312.3839972287905,
0.6053000000000002,2dm-5200,mp-676121,mp-676121,top-down,Ag3SI,Ag3 I1 S1,ABC3,Ag-I-S,3,mp-676121_top-down-relax,1,P1,Ag|I|S,1,P1,1,triclinic,spglib,P 1,0.6053000000000002,-1.6176,-2.2229,True,False,-29.34002419,-2.934002419,-15.54212512,-1.5542125119999999,-2.934002419,-1.5542125119999999,0.0,0.0,0.031993700000000125,0.04085705500000003,False,4.373193656915023,4.596508544363249,29.898583,90.0,90.0,88.33998437037218,600.7518047598803,
0.0,2dm-5201,mp-9321,mp-9321,top-down,Ba2HfS4,Ba2 Hf1 S4,AB2C4,Ba-Hf-S,3,mp-9321_top-down-relax,123,P4/mmm,Ba|Hf|S,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-33.25089895,-4.750128421428571,-28.92285316,-4.131836165714286,-4.750128421428571,-4.131836165714286,0.4809485,0.4809485,,1.4885059303571397,False,4.93831378,4.93831378,31.354538,90.0,90.0,90.0,764.6413306755702,
2.2552999999999996,2dm-5202,mp-626813,mp-626813,top-down,Mo2H2O7,H2 Mo2 O7,A2B2C7,H-Mo-O,3,mp-626813_top-down-relax,4,P2_1,H|Mo|O,4,P2_1,2,monoclinic,spglib,P 2yb,2.2552999999999996,-3.4049,-5.6602,False,False,-139.46239609,-6.339199822272727,-124.83166775,-5.674166715909091,-6.339199822272727,-5.674166715909091,0.0,0.0,0.03528002227272786,0.12762173909090802,True,3.80130927,9.28033637,25.753149,90.0,90.0,90.0,908.5048769268664,
3.2879,2dm-5203,mp-755216,mp-755216,top-down,TmBiO3,Bi1 O3 Tm1,ABC3,Bi-O-Tm,3,mp-755216_top-down-relax,147,P-3,Bi|O|Tm,147,P-3,-3,trigonal,spglib,-P 3,3.2879,0.1446,-3.1433,False,False,-68.8562064,-6.885620640000001,-58.36522081,-5.836522081,-6.885620640000001,-5.836522081,-0.0,-0.0,0.2934317499999999,0.21043366887499815,False,5.9754590400000005,5.9754594653711495,25.771849,90.0,90.0,59.999996810944836,796.9274280954611,
3.4767,2dm-5204,mp-569960,mp-569960,top-down,ZnBr2,Br2 Zn1,AB2,Br-Zn,2,mp-569960_top-down-relax,164,P-3m1,Br|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.4767,-1.5449,-5.0216,False,False,-7.00177133,-2.333923776666667,-3.94915508,-1.3163850266666668,-2.333923776666667,-1.3163850266666668,-0.0,-0.0,0.07102278999999978,0.08801142041666665,False,3.77226576,3.7722656639683447,23.05612705,90.0,90.0,60.0000075998037,284.13293260359137,
3.360899999999999,2dm-5205,mp-766909,mp-766909,top-down,LiVF6,F6 Li1 V1,ABC6,F-Li-V,3,mp-766909_top-down-relax,8,Cm,F|Li|V,8,Cm,m,monoclinic,spglib,C -2y,3.360899999999999,-5.2271,-8.588,True,False,-41.2399122,-5.154989025,-32.70735798,-4.0884197475,-5.154989025,-4.0884197475,0.0,0.0,0.10652558499999998,0.06348797124999983,True,5.640147959539512,5.627225739836553,23.120735,90.0,90.0,59.9307201483338,635.0581495982323,
0.23690000000000033,2dm-5206,mp-29950,mp-29950,top-down,Nb3Cl8,Cl8 Nb3,A3B8,Cl-Nb,2,mp-29950_top-down-relax,156,P3m1,Cl|Nb,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.23690000000000033,-2.3236,-2.5605,False,False,-58.99192515,-5.362902286363636,-51.09094807,-4.644631642727273,-5.362902286363636,-4.644631642727273,1.0145514,1.0145514,0.0724905395454547,0,False,6.78542081,6.785421025606393,23.495167,90.0,90.0,120.00000377526092,936.8342028580151,
0.0,2dm-5207,mp-542403,mp-542403,top-down,HoCoSn2,Co1 Ho1 Sn2,ABC2,Co-Ho-Sn,3,mp-542403_top-down-relax,59,Pmmn,Co|Ho|Sn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-40.07833751,-5.00979218875,-23.38651618,-2.9233145225,-5.00979218875,-2.9233145225,2.203228,2.203228,,0.35141157410156065,False,4.56349033,4.34256843,29.064009,90.0,90.0,90.0,575.9692856662122,
1.4234,2dm-5208,mvc-14221,mvc-14221,top-down,V3Zn2O8,O8 V3 Zn2,A2B3C8,O-V-Zn,3,mvc-14221_top-down-relax,10,P2/m,O|V|Zn,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.4234,-2.4177,-3.8411,True,False,-86.04702545,-6.6190019576923085,-70.58136253,-5.42933557923077,-6.6190019576923085,-5.42933557923077,-0.9987214,-0.9987214,,0.16353490153846284,True,5.105229055555048,5.99216336,21.83693523139668,90.0,91.57789067845373,90.0,667.7683849234728,
3.2566,2dm-5209,mp-557992,mp-557992,top-down,InTeClO3,Cl1 In1 O3 Te1,ABCD3,Cl-In-O-Te,4,mp-557992_top-down-relax,53,Pmna,Cl|In|O|Te,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,3.2566,-0.512,-3.7686,False,False,-119.65706148,-4.9857108949999995,-101.90045791,-4.245852412916666,-4.9857108949999995,-4.245852412916666,-0.0,-0.0,0.05348952625000081,0,False,6.94367888,7.16414312,26.699747,90.0,90.0,90.0,1328.192512045776,
0.0,2dm-5210,mp-541070,mp-541070,top-down,Ta2NiSe5,Ni1 Se5 Ta2,AB2C5,Ni-Se-Ta,3,mp-541070_top-down-relax,59,Pmmn,Ni|Se|Ta,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,False,-105.68862325,-6.605538953125,-89.55919425,-5.597449640625,-6.605538953125,-5.597449640625,0.0,0.0,0.07394655625000013,0,False,3.5087888967098944,15.731750311329218,24.427248,90.0,90.0,89.58425280551222,1348.3337120743665,
0.8647,2dm-5211,mp-767158,mp-767158,top-down,Mn2CrO6,Cr1 Mn2 O6,AB2C6,Cr-Mn-O,3,mp-767158_top-down-relax,162,P-31m,Cr|Mn|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.8647,-5.3607,-6.2254,False,False,-64.36492827,-7.151658696666666,-53.76515312,-5.9739059022222225,-7.151658696666666,-5.9739059022222225,7.9997208,7.9997208,0.05436861444444396,0.07157023611110169,True,5.06253156,5.062276804811649,21.922393,90.0,90.0,120.00166472613124,486.54715510072083,
0.0019999999999997797,2dm-5212,mp-777222,mp-777222,top-down,LiFeBO4,B1 Fe1 Li1 O4,ABCD4,B-Fe-Li-O,4,mp-777222_top-down-relax,11,P2_1/m,B|Fe|Li|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0019999999999997797,-4.1144,-4.1164,False,False,-92.24980424,-6.589271731428572,-81.46752299,-5.819108785,-6.589271731428572,-5.819108785,7.9976316,7.9976316,,0.11994877419642869,True,4.574838012289769,5.934475967502111,22.539216214602835,89.99377590498531,86.13650867770022,90.00792694401905,610.532524527295,
0.03249999999999975,2dm-5213,mp-684670,mp-684670,top-down,PtCl2,Cl2 Pt1,AB2,Cl-Pt,2,mp-684670_top-down-relax,2,P-1,Cl|Pt,2,P-1,-1,triclinic,spglib,-P 1,0.03249999999999975,-4.1077,-4.1402,False,False,-19.92455914,-3.3207598566666667,-15.35465017,-2.5591083616666666,-3.3207598566666667,-2.5591083616666666,0.0,0.0,0.05981498333333368,0.30014552777777803,False,4.686512817625881,4.413628369545083,24.768416,90.0,90.0,76.01976864607825,497.1474958832834,
1.839,2dm-5214,mp-625953,mp-625953,top-down,Co(HO)2,Co1 H2 O2,AB2C2,Co-H-O,3,mp-625953_top-down-relax,5,C2,Co|H|O,5,C2,2,monoclinic,spglib,C 2y,1.839,-0.5911,-2.4301,False,False,-26.73725145,-5.347450289999999,-23.82755958,-4.7655119159999995,-5.347450289999999,-4.7655119159999995,3.0024049,3.0024049,0.06098463800000076,0.055467745500000554,True,3.195598754700989,3.1955994343819274,23.985592,90.0,90.0,60.248552706915454,212.65124959566208,
2.0332000000000003,2dm-5215,mp-765817,mp-765817,top-down,LiNiPO4,Li1 Ni1 O4 P1,ABCD4,Li-Ni-O-P,4,mp-765817_top-down-relax,3,P2,Li|Ni|O|P,3,P2,2,monoclinic,spglib,P 2y,2.0332000000000003,-3.0353,-5.0685,False,False,-41.06612006,-5.86658858,-34.66748688,-4.9524981257142855,-5.86658858,-4.9524981257142855,1.999748,1.999748,,0.40642018535714275,True,5.888154746686616,5.789687776909766,22.04742984,90.0,90.0,119.67624025467447,653.0261692717513,
1.854,2dm-5216,mvc-15384,mvc-15384,top-down,SbN,N1 Sb1,AB,N-Sb,2,mvc-15384_top-down-relax,31,Pmn2_1,N|Sb,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.854,-0.2491,-2.1031,False,False,-23.28071027,-5.8201775675,-21.87203949,-5.4680098725,-5.8201775675,-5.4680098725,-0.0,-0.0,0.07738661250000067,0.21993916381000034,False,3.3285654107246216,3.907770489712308,22.500902786142706,90.1304951096578,89.99068516521045,90.07891994349502,292.67427023683786,
2.109,2dm-5217,mp-569224,mp-569224,top-down,SbI3,I3 Sb1,AB3,I-Sb,2,mp-569224_top-down-relax,14,P2_1/c,I|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.109,-1.5216,-3.6306,False,False,-39.59054896,-2.47440931,-32.95693099,-2.059808186875,-2.47440931,-2.059808186875,0.0,0.0,0.1020977550000004,0.059205869999999994,False,8.54351932,11.03004794,24.734786,90.0,90.0,90.0,2330.893137182264,
0.0,2dm-5218,mp-675942,mp-675942,top-down,AgClO2,Ag1 Cl1 O2,ABC2,Ag-Cl-O,3,mp-675942_top-down-relax,1,P1,Ag|Cl|O,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-27.57460721,-3.44682590125,-19.72543008,-2.46567876,-3.44682590125,-2.46567876,0.0068539,0.0068539,0.14765811125000017,0.26857642124999925,False,6.174167629135978,6.7270777742929715,20.402633397842344,89.83830116681028,90.13136917729315,75.06756455344454,818.7813084530057,
0.0,2dm-5219,mp-752721,mp-752721,top-down,LiCu2F5,Cu2 F5 Li1,AB2C5,Cu-F-Li,3,mp-752721_top-down-relax,25,Pmm2,Cu|F|Li,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-33.10237471,-4.13779683875,-20.94478096,-2.61809762,-4.13779683875,-2.61809762,-1.17e-05,-1.17e-05,0.22463266875,0.16980524250000073,False,3.761955161271918,10.514963356556969,21.61151,90.0,90.0,90.013444690696,854.882601937245,
1.5727,2dm-5220,mp-9798,mp-9798,top-down,Rb(SbSe2)2,Rb1 Sb2 Se4,AB2C4,Rb-Sb-Se,3,mp-9798_top-down-relax,2,P-1,Rb|Sb|Se,2,P-1,-1,triclinic,spglib,-P 1,1.5727,-0.8246,-2.3973,False,False,-52.56784275,-3.7548459107142853,-46.1337088,-3.295264914285714,-3.7548459107142853,-3.295264914285714,0.0,0.0,0.12454394571428562,0.04415254101283539,False,6.337923207129373,7.140822470147725,28.74437,90.0,90.0,106.57452302746337,1246.8587130654505,
3.4398000000000004,2dm-5221,mvc-13836,mvc-13836,top-down,TaF5,F5 Ta1,AB5,F-Ta,2,mvc-13836_top-down-relax,47,Pmmm,F|Ta,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,3.4398000000000004,-3.7693,-7.2091,False,False,-38.41296978,-6.402161629999999,-32.31649063,-5.3860817716666665,-6.402161629999999,-5.3860817716666665,0.0,0.0,0.055911821666666306,0.3533654016666672,False,3.7179744,4.39432856,23.745806,90.0,90.0,90.0,387.9590043410588,
0.7536,2dm-5222,mvc-13999,mvc-13999,top-down,CrO3,Cr1 O3,AB3,Cr-O,2,mvc-13999_top-down-relax,157,P31m,Cr|O,157,P31m,3m,trigonal,spglib,P 3 -2,0.7536,-3.7483,-4.5019,True,False,-73.93225436,-6.161021196666667,-61.75884049,-5.146570040833333,-6.161021196666667,-5.146570040833333,6.0003348,6.0003348,0.03634675250000008,0.490066594270834,True,5.49940625,5.499406354128283,23.19871,90.0,90.0,120.00000475936852,607.611606144193,
0.0,2dm-5223,mp-571210,mp-571210,top-down,YGaI,Ga1 I1 Y1,ABC,Ga-I-Y,3,mp-571210_top-down-relax,164,P-3m1,Ga|I|Y,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-28.36777074,-4.72796179,-19.5916747,-3.2652791166666666,-4.72796179,-3.2652791166666666,-3e-06,-3e-06,0.03926350166666648,0,False,4.18727493,4.187274221766081,28.07690925,90.0,90.0,119.99999777402999,426.3269823369787,
2.7095000000000002,2dm-5224,mp-761976,mp-761976,top-down,LiCoPO4,Co1 Li1 O4 P1,ABCD4,Co-Li-O-P,4,mp-761976_top-down-relax,11,P2_1/m,Co|Li|O|P,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.7095000000000002,-1.3216,-4.0311,True,False,-91.55541479,-6.539672485,-82.13390219,-5.866707299285714,-6.539672485,-5.866707299285714,5.9990961,5.9990961,0.1122235542857144,0.10640790589287086,True,4.73369172,6.18002693,24.434064,90.0,90.0,90.0,714.8024722295767,
4.6085,2dm-5225,mp-707419,mp-707419,top-down,NaB(HO)4,B1 H4 Na1 O4,ABC4D4,B-H-Na-O,4,mp-707419_top-down-relax,2,P-1,B|H|Na|O,2,P-1,-1,triclinic,spglib,-P 1,4.6085,-0.2428,-4.8513,True,False,-112.83088009,-5.6415440045,-105.50958767,-5.2754793835000005,-5.6415440045,-5.2754793835000005,-0.0,-0.0,,0.03960302574999908,False,5.837553536190049,6.105731456520323,25.179295,90.0,90.0,112.12854489978807,831.3484006973756,
1.2323999999999997,2dm-5226,mp-541667,mp-541667,top-down,Nb(SeBr)2,Br2 Nb1 Se2,AB2C2,Br-Nb-Se,3,mp-541667_top-down-relax,12,C2/m,Br|Nb|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.2323999999999997,-1.9668,-3.1992,False,False,-48.29650066,-4.829650066,-42.20732646,-4.220732646,-4.829650066,-4.220732646,-0.0,-0.0,0.0724017090000002,0.0031647077333278872,False,6.718443165370861,6.772007008080452,24.51078873945698,90.08042490590071,90.0643372947893,60.23867013686136,968.0837861708641,
3.0406,2dm-5227,mp-551601,mp-551601,top-down,V2ZnO6,O6 V2 Zn1,AB2C6,O-V-Zn,3,mp-551601_top-down-relax,12,C2/m,O|V|Zn,12,C2/m,2/m,monoclinic,spglib,-C 2y,3.0406,-3.8035,-6.8441,False,False,-59.9826207,-6.664735633333333,-49.55604462,-5.50622718,-6.664735633333333,-5.50622718,-0.0,-0.0,0.27664263000000044,0.1775855805555553,True,3.62279706,9.097661365284866,23.778147,90.0,90.0,78.51531463863819,768.0121479884242,
1.6204999999999998,2dm-5228,mvc-2446,mvc-2446,top-down,MgSnO2,Mg1 O2 Sn1,ABC2,Mg-O-Sn,3,mvc-2446_top-down-relax,2,P-1,Mg|O|Sn,2,P-1,-1,triclinic,spglib,-P 1,1.6204999999999998,-0.6562,-2.2767,False,False,-90.69981443,-5.668738401875,-71.88042211,-4.492526381875,-5.668738401875,-4.492526381875,0.0,0.0,0.036076805000000434,0.2060231093749998,False,3.321580616306712,8.386539048955216,25.837091,90.0,90.0,92.34130244541828,719.1317903740411,
0.0,2dm-5229,mp-29315,mp-29315,top-down,Sc7(CCl5)2,C2 Cl10 Sc7,A2B7C10,C-Cl-Sc,3,mp-29315_top-down-relax,12,C2/m,C|Cl|Sc,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-114.4755883,-6.025030963157895,-98.19107048,-5.167951077894736,-6.025030963157895,-5.167951077894736,0.2127255,0.2127255,,0.0025881752631589094,False,3.49600058,13.769538315230763,27.60814130943582,90.4333836461395,90.0,82.70680091760823,1318.2187184233921,
2.2182,2dm-5230,mp-624190,mp-624190,top-down,GePbS3,Ge1 Pb1 S3,ABC3,Ge-Pb-S,3,mp-624190_top-down-relax,14,P2_1/c,Ge|Pb|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.2182,-1.3874,-3.6056,True,False,-91.21593804,-4.560796902,-72.28627778,-3.6143138890000004,-4.560796902,-3.6143138890000004,0.0,0.0,0.10305398199999916,0.01257969706249984,False,6.90246712,10.3730421,27.265571,90.0,90.0,90.0,1952.2034873990851,
0.24619999999999997,2dm-5231,mp-554061,mp-554061,top-down,MnSbS2Br,Br1 Mn1 S2 Sb1,ABCD2,Br-Mn-S-Sb,4,mp-554061_top-down-relax,10,P2/m,Br|Mn|S|Sb,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.24619999999999997,-1.8498,-2.096,True,False,-50.38032807,-5.038032807,-42.96284393,-4.296284393,-5.038032807,-4.296284393,10.0139314,10.0139314,0.1977364340000003,0.11165518500000271,False,3.72932612,10.075043987907579,24.046341002240794,89.94064941619206,90.0,90.0,903.4956844269418,
3.9009,2dm-5232,mp-972117,mp-972117,top-down,SrTeO3,O3 Sr1 Te1,ABC3,O-Sr-Te,3,mp-972117_top-down-relax,14,P2_1/c,O|Sr|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.9009,0.1414,-3.7595,False,False,-117.47049633,-5.8735248165,-104.30886901,-5.2154434505,-5.8735248165,-5.2154434505,-0.0,-0.0,,0.026462731000000517,False,6.96651384,8.433865542669844,24.689325091915027,90.93204227998014,90.0,90.0,1450.420505236093,
1.0727,2dm-5233,mp-566641,mp-566641,top-down,Sr2FeBrO3,Br1 Fe1 O3 Sr2,ABC2D3,Br-Fe-O-Sr,4,mp-566641_top-down-relax,129,P4/nmm,Br|Fe|O|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.0727,-0.3825,-1.4552,False,False,-82.56344319,-5.897388799285714,-69.30387469,-4.950276763571429,-5.897388799285714,-4.950276763571429,10.0406199,10.0406199,0.02471246500000035,0,True,3.96158062,3.96158062,32.726041,90.0,90.0,90.0,513.6064475916276,
2.5196000000000005,2dm-5234,mp-625630,mp-625630,top-down,TeHO3,H1 O3 Te1,ABC3,H-O-Te,3,mp-625630_top-down-relax,4,P2_1,H|O|Te,4,P2_1,2,monoclinic,spglib,P 2yb,2.5196000000000005,-2.4524,-4.972,False,False,-104.13096309,-5.2065481545,-95.82130601,-4.7910653005,-5.2065481545,-4.7910653005,-0.0,-0.0,,0.03217876954167043,False,4.652355323077829,8.068045256118289,25.160277538584815,88.92491831011337,89.92721829329749,89.88357539019466,944.2325034750975,
2.4551,2dm-5235,mvc-14464,mvc-14464,top-down,SnF3,F3 Sn1,AB3,F-Sn,2,mvc-14464_top-down-relax,1,P1,F|Sn,1,P1,1,triclinic,spglib,P 1,2.4551,-3.1509,-5.606,False,False,-37.86751959,-4.73343994875,-27.74561909,-3.46820238625,-4.73343994875,-3.46820238625,0.0,0.0,0.08267121124999965,0.10881165749999955,False,4.150965588950199,6.702522068658659,24.037871,90.0,90.0,104.55616228896541,647.3134938662122,
0.2903000000000002,2dm-5236,mp-510733,mp-510733,top-down,VCuO4,Cu1 O4 V1,ABC4,Cu-O-V,3,mp-510733_top-down-relax,51,Pmma,Cu|O|V,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.2903000000000002,-5.6418,-5.9321,False,False,-76.43664493,-6.369720410833334,-60.81783797,-5.068153164166667,-6.369720410833334,-5.068153164166667,7e-06,7e-06,0.11146941416666678,0.07191984666666595,True,5.63416184,6.21308928,22.555755,90.0,90.0,90.0,789.5766213922983,
3.1225999999999994,2dm-5237,mp-769016,mp-769016,top-down,Pb(BrO3)2,Br2 O6 Pb1,AB2C6,Br-O-Pb,3,mp-769016_top-down-relax,13,P2/c,Br|O|Pb,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.1225999999999994,-1.1897,-4.3123,True,False,-75.94568618,-4.219204787777778,-63.53963196,-3.5299795533333334,-4.219204787777778,-3.5299795533333334,-0.0,-0.0,,0.04670753388888915,False,5.597498520031605,6.190857910644342,26.763106,90.0,90.0,89.998980813771,927.4304225398,
1.1136,2dm-5238,mp-9006,mp-9006,top-down,Ho2CF2,C1 F2 Ho2,AB2C2,C-F-Ho,3,mp-9006_top-down-relax,164,P-3m1,C|F|Ho,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.1136,-1.1021,-2.2157,False,False,-34.17034547,-6.834069094,-29.06181236,-5.812362472,-6.834069094,-5.812362472,-0.0,-0.0,0.11390338999999994,0,False,3.54412595,3.5441261555335934,25.38953314,90.0,90.0,120.00000662528217,276.1872575652915,
0.8589,2dm-5239,mp-31037,mp-31037,top-down,CuTe2I,Cu1 I1 Te2,ABC2,Cu-I-Te,3,mp-31037_top-down-relax,17,P222_1,Cu|I|Te,17,P222_1,222,orthorhombic,spglib,P 2c 2,0.8589,-1.9608,-2.8197,False,False,-24.62858458,-3.0785730725,-15.09598589,-1.88699823625,-3.0785730725,-1.88699823625,-0.0,-0.0,0.1268615418750001,0,False,5.19166455,8.49209971,23.272398,90.0,90.0,90.0,1026.0365787061005,
4.162100000000001,2dm-5240,mp-8140,mp-8140,top-down,AsPO4,As1 O4 P1,ABC4,As-O-P,3,mp-8140_top-down-relax,31,Pmn2_1,As|O|P,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,4.162100000000001,-2.6884,-6.8505,True,False,-79.55282949,-6.6294024574999995,-73.95434995,-6.162862495833333,-6.6294024574999995,-6.162862495833333,-0.0,-0.0,0.18998509333333402,0,False,5.10707674,7.64343084,25.405903,90.0,90.0,90.0,991.73435863689,
0.23019999999999996,2dm-5241,mp-558130,mp-558130,top-down,MnBiS2Cl,Bi1 Cl1 Mn1 S2,ABCD2,Bi-Cl-Mn-S,4,mp-558130_top-down-relax,26,Pmc2_1,Bi|Cl|Mn|S,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.23019999999999996,-2.0732,-2.3034,False,False,-51.04010915,-5.104010915,-41.06195842,-4.106195842,-5.104010915,-4.106195842,10.020303,10.020303,0.2607517435000002,0.1590353664999995,False,3.73111141,10.61277605,25.440546,90.0,90.0,90.0,1007.3807434230898,
0.0,2dm-5242,mvc-277,mvc-277,top-down,Sr2Cu2SnO7,Cu2 O7 Sn1 Sr2,AB2C2D7,Cu-O-Sn-Sr,4,mvc-277_top-down-relax,26,Pmc2_1,Cu|O|Sn|Sr,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-134.81730382,-5.617387659166667,-106.29875753,-4.429114897083333,-5.617387659166667,-4.429114897083333,0.0005738,0.0005738,0.02609995999999981,0.1638780227083334,False,5.163846988419743,5.187770630102358,29.949019,90.0,90.0,90.02507643197926,802.299812952237,
2.0933,2dm-5243,mvc-5322,mvc-5322,top-down,SnP2O7,O7 P2 Sn1,AB2C7,O-P-Sn,3,mvc-5322_top-down-relax,2,P-1,O|P|Sn,2,P-1,-1,triclinic,spglib,-P 1,2.0933,-2.8353,-4.9286,True,False,-136.49784042,-6.824892020999999,-123.9585509,-6.197927545000001,-6.824892020999999,-6.197927545000001,-0.0,-0.0,0.10335561149999961,0.16629044749999977,False,6.472583885529014,6.230794208227801,24.876554,90.0,90.0,83.1951932681635,996.187601159058,
0.06469999999999976,2dm-5244,mp-505042,mp-505042,top-down,Cu(BiO2)2,Bi2 Cu1 O4,AB2C4,Bi-Cu-O,3,mp-505042_top-down-relax,90,P42_12,Bi|Cu|O,90,P42_12,422,tetragonal,spglib,P 4ab 2ab,0.06469999999999976,-2.8206,-2.8853,False,False,-71.94250696,-5.1387504971428575,-53.16095471,-3.7972110507142856,-5.1387504971428575,-3.7972110507142856,1.999359,1.999359,0.5812666467857146,0.4332058339285716,False,8.11062658,8.11062658,21.20902079,90.0,90.0,90.0,1395.1773946132332,
3.3157,2dm-5245,mvc-13985,mvc-13985,top-down,SnF4,F4 Sn1,AB4,F-Sn,2,mvc-13985_top-down-relax,13,P2/c,F|Sn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.3157,-3.7296,-7.0453,True,False,-45.87977357,-4.587977357,-34.28641985,-3.428641985,-4.587977357,-3.428641985,-0.0,-0.0,-0.021317111000000555,0.07998269499999999,False,4.948122725849349,4.945112184544266,17.716221036612076,94.02960284254911,90.42224185287564,89.99237486729126,432.4151651892625,
2.5835000000000004,2dm-5246,mp-985572,mp-985572,top-down,LiAg(CO2)2,Ag1 C2 Li1 O4,ABC2D4,Ag-C-Li-O,4,mp-985572_top-down-relax,7,Pc,Ag|C|Li|O,7,Pc,m,monoclinic,spglib,P -2yc,2.5835000000000004,-2.0722,-4.6557,False,False,-104.05104218,-6.50319013625,-93.47973924,-5.8424837025,-6.50319013625,-5.8424837025,-0.0,-0.0,,0.1957468798437514,False,5.55036755,10.03967853,22.300201,90.0,90.0,90.0,1242.6543026402555,
0.18080000000000007,2dm-5247,mp-782,mp-782,top-down,Te2Pd,Pd1 Te2,AB2,Pd-Te,2,mp-782_top-down-relax,164,P-3m1,Pd|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.18080000000000007,-1.7155,-1.8963,False,False,-12.19323942,-4.06441314,-9.16453348,-3.054844493333333,-4.06441314,-3.054844493333333,-0.0,-0.0,0.20161951000000045,0.0007219716666666542,False,4.0076596,4.007659536502514,22.71947,90.0,90.0,120.00000052411637,316.0170187172831,
1.4728999999999997,2dm-5248,mp-556434,mp-556434,top-down,AgBi(PS3)2,Ag1 Bi1 P2 S6,ABC2D6,Ag-Bi-P-S,4,mp-556434_top-down-relax,2,P-1,Ag|Bi|P|S,2,P-1,-1,triclinic,spglib,-P 1,1.4728999999999997,-2.0693,-3.5422,True,False,-89.68696853,-4.4843484265,-80.55791446,-4.027895723,-4.4843484265,-4.027895723,-0.0,-0.0,0.09633986249999982,0,False,6.520134648249441,11.724189448833089,24.461332,90.0,90.0,85.56728414707742,1864.311499318765,
0.028699999999999948,2dm-5249,mp-505164,mp-505164,top-down,NbTe4Ir,Ir1 Nb1 Te4,ABC4,Ir-Nb-Te,3,mp-505164_top-down-relax,11,P2_1/m,Ir|Nb|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.028699999999999948,-1.3972,-1.4259,False,False,-67.71327421,-5.642772850833333,-56.44527195,-4.7037726625,-5.642772850833333,-4.7037726625,-0.0,-0.0,0.10301778833333408,0,False,3.79469737,12.58649463,24.000144,90.0,90.0,90.0,1146.293391398605,
0.0,2dm-5250,mp-771636,mp-771636,top-down,Li(CoO2)2,Co2 Li1 O4,AB2C4,Co-Li-O,3,mp-771636_top-down-relax,156,P3m1,Co|Li|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-37.51800141,-5.359714487142857,-31.16659752,-4.452371074285714,-5.359714487142857,-4.452371074285714,8.7736014,8.7736014,,0.38837591035714425,True,2.94863621,2.948636598419403,26.608436,90.0,90.0,60.000004245356244,200.3514291196722,
1.5689000000000002,2dm-5251,mp-574486,mp-574486,top-down,Ag2CN2,Ag2 C1 N2,AB2C2,Ag-C-N,3,mp-574486_top-down-relax,14,P2_1/c,Ag|C|N,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.5689000000000002,-2.1107,-3.6796,True,False,-117.12644731,-5.8563223655000005,-98.6006347,-4.930031735,-5.8563223655000005,-4.930031735,-0.0,-0.0,0.09828489600000001,0.3022049620479992,False,6.01457639,6.54089149,25.774879,90.0,90.0,90.0,1014.0015638410855,
0.6511,2dm-5252,mp-977371,mp-977371,top-down,PW4Cl11,Cl11 P1 W4,AB4C11,Cl-P-W,3,mp-977371_top-down-relax,59,Pmmn,Cl|P|W,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.6511,-2.5732,-3.2243,True,False,-179.98829994,-5.624634373125,-158.55295622,-4.954779881875,-5.624634373125,-4.954779881875,0.0,0.0,,0,False,9.92816526,11.44513561,26.196638,90.0,90.0,90.0,2976.7029599279354,
0.006700000000000372,2dm-5253,mp-771841,mp-771841,top-down,Mn3CuO8,Cu1 Mn3 O8,AB3C8,Cu-Mn-O,3,mp-771841_top-down-relax,164,P-3m1,Cu|Mn|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.006700000000000372,-5.9665,-5.9732,False,False,-78.06566076,-6.50547173,-62.72799113,-5.227332594166667,-6.50547173,-5.227332594166667,8.0016153,8.0016153,0.06002893500000006,0.06142930807291691,True,5.8245498549151735,5.824650076592858,21.933191,90.0,90.0,119.97276769401172,644.5903041098879,
0.0,2dm-5254,mvc-529,mvc-529,top-down,BaTl(MoO3)2,Ba1 Mo2 O6 Tl1,ABC2D6,Ba-Mo-O-Tl,4,mvc-529_top-down-relax,6,Pm,Ba|Mo|O|Tl,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-124.91645284,-6.245822642,-105.91543668,-5.295771834,-6.245822642,-5.295771834,4.1335962,4.1335962,0.01644182699999952,0.4690641455000035,True,3.8983645254019508,3.9074502974743686,38.711833,90.0,90.0,90.0245745921838,589.684353558703,
1.6827,2dm-5255,mvc-5840,mvc-5840,top-down,Ca(SbO2)2,Ca1 O4 Sb2,AB2C4,Ca-O-Sb,3,mvc-5840_top-down-relax,26,Pmc2_1,Ca|O|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.6827,-1.1351,-2.8178,False,False,-83.29865484,-5.949903917142857,-74.64410475,-5.331721767857142,-5.949903917142857,-5.331721767857142,0.0,0.0,0.09606556964285762,0.19682696744047856,False,3.1713588621738658,9.953405198269575,24.31155749214811,90.00387845187393,90.00279341227682,90.00342504941001,767.4142384321723,
1.6973000000000003,2dm-5256,mp-32539,mp-32539,top-down,W(ClO)2,Cl2 O2 W1,AB2C2,Cl-O-W,3,mp-32539_top-down-relax,26,Pmc2_1,Cl|O|W,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.6973000000000003,-4.2122,-5.9095,False,False,-56.38167737,-5.638167737,-49.47641029,-4.947641029,-5.638167737,-4.947641029,0.0,0.0,0.023222153000000745,0.07855194166666912,True,3.86134586,7.70214422,24.642791,90.0,90.0,90.0,732.8924421883384,
0.019099999999999895,2dm-5257,mp-643743,mp-643743,top-down,CuHClO,Cl1 Cu1 H1 O1,ABCD,Cl-Cu-H-O,4,mp-643743_top-down-relax,14,P2_1/c,Cl|Cu|H|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.019099999999999895,-3.8085,-3.8276,False,False,-67.5646189,-4.22278868125,-51.04068503,-3.190042814375,-4.22278868125,-3.190042814375,3.9999629,3.9999629,0.08258877562500011,0.07547402156250005,False,5.463989252718659,6.68065899,21.216091522483715,90.0,91.3943181316937,90.0,774.2227175364607,
0.0,2dm-5258,mp-30527,mp-30527,top-down,TaS3,S3 Ta1,AB3,S-Ta,2,mp-30527_top-down-relax,11,P2_1/m,S|Ta,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-164.75415123,-6.86475630125,-154.97962301,-6.4574842920833335,-6.86475630125,-6.4574842920833335,-2.7e-06,-2.7e-06,0.0551380374999999,0,False,3.36843832,15.054345519011909,27.447061547423804,89.99597593576239,90.0,90.0,1391.830451036091,
3.1710000000000003,2dm-5259,mp-550553,mp-550553,top-down,CdBiClO2,Bi1 Cd1 Cl1 O2,ABCD2,Bi-Cd-Cl-O,4,mp-550553_top-down-relax,11,P2_1/m,Bi|Cd|Cl|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.1710000000000003,-1.5008,-4.6718,False,False,-44.39352941,-4.439352941,-33.35975222,-3.3359752219999996,-4.439352941,-3.3359752219999996,-0.0,-0.0,0.1694099610000004,0.03783762608333152,False,4.27341831,7.545281408168885,25.124860743895905,90.64144052038047,90.0,90.0,810.0788531648446,
3.702,2dm-5260,mp-754999,mp-754999,top-down,SrLaCl5,Cl5 La1 Sr1,ABC5,Cl-La-Sr,3,mp-754999_top-down-relax,11,P2_1/m,Cl|La|Sr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.702,-1.9558,-5.6578,False,False,-64.73830533,-4.624164666428571,-57.03390369,-4.073850263571429,-4.624164666428571,-4.073850263571429,0.0,0.0,,0.08289191785714234,False,4.26018174,15.14557199,24.716146,90.0,90.0,90.0,1594.7571506408071,
0.19320000000000004,2dm-5261,mp-570813,mp-570813,top-down,Li2UI6,I6 Li2 U1,AB2C6,I-Li-U,3,mp-570813_top-down-relax,162,P-31m,I|Li|U,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.19320000000000004,-2.5782,-2.7714,False,False,-33.34849959,-3.7053888433333335,-28.2057794,-3.133975488888889,-3.7053888433333335,-3.133975488888889,1.9785536,1.9785536,0.08361247000000027,0.00011004333333319849,False,7.36334045,7.363340539695644,23.471756,90.0,90.0,119.99999531714026,1102.112685195233,
1.658,2dm-5262,mp-30022,mp-30022,top-down,Eu(AlCl4)2,Al2 Cl8 Eu1,AB2C8,Al-Cl-Eu,3,mp-30022_top-down-relax,13,P2/c,Al|Cl|Eu,13,P2/c,2/m,monoclinic,spglib,-P 2yc,1.658,-0.5261,-2.1841,False,False,-104.31823854,-4.741738115454545,-91.70440091,-4.1683818595454545,-4.741738115454545,-4.1683818595454545,13.9994305,13.9994305,0.05418067636363588,0,False,6.933701,12.51189302,24.935753,90.0,90.0,90.0,2163.2694620373063,
1.6176999999999992,2dm-5263,mp-765254,mp-765254,top-down,W(OF)2,F2 O2 W1,AB2C2,F-O-W,3,mp-765254_top-down-relax,26,Pmc2_1,F|O|W,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.6176999999999992,-5.5532,-7.1709,False,False,-64.72927559,-6.472927559,-55.22304119,-5.522304118999999,-6.472927559,-5.522304118999999,-0.0,-0.0,0.010486870000001147,0,True,3.87549054,7.704986,23.759084,90.0,90.0,90.0,709.4605120971347,
4.8346,2dm-5264,mp-985587,mp-985587,top-down,Al2O3,Al2 O3,A2B3,Al-O,2,mp-985587_top-down-relax,150,P321,Al|O,150,P321,32,trigonal,spglib,"P 3 2""",4.8346,0.3654,-4.4692,False,False,-109.06929896,-7.271286597333333,-103.50772279,-6.900514852666666,-7.271286597333333,-6.900514852666666,-0.0,-0.0,0.0028970840000006604,0.21001092666666743,False,4.98862946,4.98862969172463,24.184471,90.0,90.0,119.99999846342794,521.2304091953712,
4.435099999999999,2dm-5265,mp-558382,mp-558382,top-down,Li2SO4,Li2 O4 S1,AB2C4,Li-O-S,3,mp-558382_top-down-relax,51,Pmma,Li|O|S,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,4.435099999999999,-1.349,-5.7841,True,False,-78.91535423,-5.636811016428572,-71.2212616,-5.087232971428572,-5.636811016428572,-5.087232971428572,-0.0,-0.0,0.28184249928571425,0.2433507328571416,False,5.8656383,8.17942409,22.412351,90.0,90.0,90.0,1075.2895386353641,
0.6738,2dm-5266,mp-765850,mp-765850,top-down,NaV2O5,Na1 O5 V2,AB2C5,Na-O-V,3,mp-765850_top-down-relax,11,P2_1/m,Na|O|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.6738,-1.999,-2.6728,False,False,-111.8148289,-6.98842680625,-94.05259096,-5.878286935,-6.98842680625,-5.878286935,1.999757,1.999757,0.14226717749999995,0.09962593625000071,True,3.70838187,9.95288073,26.592229,90.0,90.0,90.0,981.4947727808108,
1.4967000000000001,2dm-5267,mp-36381,mp-36381,top-down,Sn(PS3)2,P2 S6 Sn1,AB2C6,P-S-Sn,3,mp-36381_top-down-relax,149,P312,P|S|Sn,149,P312,32,trigonal,spglib,P 3 2,1.4967000000000001,-2.3406,-3.8373,False,False,-41.99658306,-4.666287006666667,-39.22550996,-4.358389995555555,-4.666287006666667,-4.358389995555555,0.0,0.0,0.07276694555555618,0,False,6.066393930000001,6.0663938085213305,23.37358,90.0,90.0,59.99999938533152,744.9327589350132,
1.795,2dm-5268,mp-685136,mp-685136,top-down,BiF3,Bi1 F3,AB3,Bi-F,2,mp-685136_top-down-relax,187,P-6m2,Bi|F,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.795,-5.6626,-7.4576,False,False,-16.82188525,-4.2054713125,-12.07842369,-3.0196059225,-4.2054713125,-3.0196059225,0.0,0.0,0.7492422087500001,0.6322909531249996,False,4.22753289,4.227532317590999,22.93464867,90.0,90.0,120.00000440075654,354.97407441659726,
0.37329999999999997,2dm-5269,mp-4468,mp-4468,top-down,CuSbS2,Cu1 S2 Sb1,ABC2,Cu-S-Sb,3,mp-4468_top-down-relax,26,Pmc2_1,Cu|S|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.37329999999999997,-0.8914,-1.2647,True,False,-34.39690298,-4.2996128725,-26.38395475,-3.29799434375,-4.2996128725,-3.29799434375,-0.0,-0.0,0.14433473875000002,0.05554878548611075,False,3.76808052,6.1200561,25.433272,90.0,90.0,90.0,586.5132310343375,
0.8480000000000003,2dm-5270,mp-756758,mp-756758,top-down,CuH4(IO4)2,Cu1 H4 I2 O8,AB2C4D8,Cu-H-I-O,4,mp-756758_top-down-relax,14,P2_1/c,Cu|H|I|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.8480000000000003,-3.7072,-4.5552,False,False,-137.08864501,-4.569621500333333,-120.28930483,-4.009643494333334,-4.569621500333333,-4.009643494333334,2.005446,2.005446,,0.08491762800000124,False,4.58737098,11.42655849,26.29295,90.0,90.0,90.0,1378.2202461883849,
1.7551999999999999,2dm-5271,mp-625284,mp-625284,top-down,FeHO2,Fe1 H1 O2,ABC2,Fe-H-O,3,mp-625284_top-down-relax,31,Pmn2_1,Fe|H|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.7551999999999999,-2.0482,-3.8034,False,False,-47.14563171,-5.89320396375,-39.06699604,-4.883374505,-5.89320396375,-4.883374505,10.012267,10.012267,0.03290750062499992,0.1654726434375,True,2.96866365,5.20260824,25.989317,90.0,90.0,90.0,401.3996464152879,
0.0,2dm-5272,mp-769839,mp-769839,top-down,MnP2O7,Mn1 O7 P2,AB2C7,Mn-O-P,3,mp-769839_top-down-relax,2,P-1,Mn|O|P,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-141.27656972,-7.063828486,-128.24384991,-6.412192495499999,-7.063828486,-6.412192495499999,8.1722132,8.1722132,0.07869433750000088,0.12603034700000038,True,5.206460838398723,6.251298891127615,29.023255,90.0,90.0,76.00647126403634,916.5904611587528,
0.2010999999999994,2dm-5273,mp-644443,mp-644443,top-down,CaP(HO3)2,Ca1 H2 O6 P1,ABC2D6,Ca-H-O-P,4,mp-644443_top-down-relax,7,Pc,Ca|H|O|P,7,Pc,m,monoclinic,spglib,P -2yc,0.2010999999999994,-4.328,-4.5291,False,False,-116.65772159,-5.8328860795,-107.59654903,-5.379827451500001,-5.8328860795,-5.379827451500001,6.0027536,6.0027536,0.06158903649999914,0.29127014518750016,False,5.41724323756761,5.797369059154074,28.15001058,90.0,90.0,111.97374340876816,819.8493642078729,
1.7363999999999997,2dm-5274,mp-572822,mp-572822,top-down,TiO2,O2 Ti1,AB2,O-Ti,2,mp-572822_top-down-relax,11,P2_1/m,O|Ti,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.7363999999999997,-4.7351,-6.4715,False,False,-101.33858816,-8.444882346666667,-89.39570805,-7.449642337499999,-8.444882346666667,-7.449642337499999,-0.0,-0.0,0.5700805175000001,0.5284830308333319,False,3.88134121,6.16988044,28.944856,90.0,90.0,90.0,693.1543691198984,
0.0,2dm-5275,mp-773602,mp-773602,top-down,MnCo3O8,Co3 Mn1 O8,AB3C8,Co-Mn-O,3,mp-773602_top-down-relax,164,P-3m1,Co|Mn|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-69.85054091,-5.820878409166667,-57.05148381,-4.7542903175,-5.820878409166667,-4.7542903175,12.0000822,12.0000822,0.29105431750000044,0.23944302874999934,True,5.86301466,5.863014640666067,21.887775,90.0,90.0,59.99999381256227,651.5896526693542,
0.0,2dm-5276,mp-624929,mp-624929,top-down,CdInGaS4,Cd1 Ga1 In1 S4,ABCD4,Cd-Ga-In-S,4,mp-624929_top-down-relax,156,P3m1,Cd|Ga|In|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-25.29608608,-3.6137265828571428,-18.19648684,-2.59949812,-3.6137265828571428,-2.59949812,-0.0016152,-0.0016152,0.0781437385714292,0.34397734678571323,False,4.01378898,4.01378893487139,30.159662,90.0,90.0,120.00000037192848,420.7907338845939,
2.9602999999999997,2dm-5277,mp-768812,mp-768812,top-down,LiBiB2O5,B2 Bi1 Li1 O5,ABC2D5,B-Bi-Li-O,4,mp-768812_top-down-relax,4,P2_1,B|Bi|Li|O,4,P2_1,2,monoclinic,spglib,P 2yb,2.9602999999999997,0.0534,-2.9069,False,False,-123.71277674,-6.872932041111111,-114.79467505,-6.377481947222222,-6.872932041111111,-6.377481947222222,0.0,0.0,0.07786001333333292,0.11224791930555167,False,4.05779635,5.27844469,27.462976,90.0,90.0,90.0,588.2254622753029,
0.0,2dm-5278,mvc-690,mvc-690,top-down,Te(WO4)2,O8 Te1 W2,AB2C8,O-Te-W,3,mvc-690_top-down-relax,13,P2/c,O|Te|W,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,False,-142.36112284,-6.470960129090909,-125.64301255,-5.711046025,-6.470960129090909,-5.711046025,-0.0472819,-0.0472819,0.45272111181818087,0.45858281147727187,True,5.404986930734812,10.106538561891053,26.900998,90.0,90.0,98.81762608238225,1452.1186267528865,
0.0,2dm-5279,mp-504727,mp-504727,top-down,EuBrO,Br1 Eu1 O1,ABC,Br-Eu-O,3,mp-504727_top-down-relax,129,P4/nmm,Br|Eu|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-47.59261871,-7.932103118333334,-40.30033112,-6.7167218533333335,-7.932103118333334,-6.7167218533333335,12.0006601,12.0006601,0.0595846050000004,0,False,3.89956117,3.89956117,25.661787,90.0,90.0,90.0,390.22794814821987,
0.0,2dm-5280,mp-31024,mp-31024,top-down,Sc5CCl8,C1 Cl8 Sc5,AB5C8,C-Cl-Sc,3,mp-31024_top-down-relax,10,P2/m,C|Cl|Sc,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-80.91515163,-5.7796536878571425,-68.85062799,-4.917901999285715,-5.7796536878571425,-4.917901999285715,-0.0110836,-0.0110836,0.10297141357142792,0.0050632985714287315,False,3.52412576,11.98538957,25.525049,90.0,90.0,90.0,1078.1275334116124,
0.032600000000000406,2dm-5281,mp-765921,mp-765921,top-down,MnF4,F4 Mn1,AB4,F-Mn,2,mp-765921_top-down-relax,14,P2_1/c,F|Mn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.032600000000000406,-8.0184,-8.051,True,False,-49.78345763,-4.978345763,-37.3714314,-3.7371431399999997,-4.978345763,-3.7371431399999997,6.0061072,6.0061072,0.04827627100000065,0.05911466775000118,True,4.66242271,5.33268799,23.110676,90.0,90.0,90.0,574.606413137076,
0.0,2dm-5282,mp-35835,mp-35835,top-down,Ag(AuS)2,Ag1 Au2 S2,AB2C2,Ag-Au-S,3,mp-35835_top-down-relax,7,Pc,Ag|Au|S,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-34.80642585,-3.4806425849999996,-22.80109417,-2.280109417,-3.4806425849999996,-2.280109417,0.0,0.0,0.09887864500000054,0.06409479566666576,False,4.42621226,7.095198746660521,23.398787147135394,88.11329633220934,90.0,90.0,734.4371667298769,
4.2678,2dm-5283,mp-756273,mp-756273,top-down,Lu(HO)3,H3 Lu1 O3,AB3C3,H-Lu-O,3,mp-756273_top-down-relax,14,P2_1/c,H|Lu|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.2678,-0.7234,-4.9912,True,False,-172.24423504,-6.151579822857143,-159.57819304,-5.69922118,-6.151579822857143,-5.69922118,-0.0,-0.0,0.06873649928571446,0.07409210214285711,False,6.01905853,10.44911727,24.318776,90.0,90.0,90.0,1529.5014118678355,
2.2462999999999997,2dm-5284,mvc-8418,mvc-8418,top-down,MgGe2WO6,Ge2 Mg1 O6 W1,ABC2D6,Ge-Mg-O-W,4,mvc-8418_top-down-relax,13,P2/c,Ge|Mg|O|W,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.2462999999999997,-2.0808,-4.3271,False,False,-130.9335961,-6.546679804999999,-109.01759451,-5.4508797255,-6.546679804999999,-5.4508797255,-0.0,-0.0,0.03610095699999949,0.1596121475000043,True,5.02779646,8.79911634,24.873537,90.0,90.0,90.0,1100.4094055234948,
2.5984,2dm-5285,mp-643759,mp-643759,top-down,GaH3NF3,F3 Ga1 H3 N1,ABC3D3,F-Ga-H-N,4,mp-643759_top-down-relax,28,Pma2,F|Ga|H|N,28,Pma2,mm2,orthorhombic,spglib,P 2 -2a,2.5984,-3.277,-5.8754,False,False,-76.42618966,-4.77663685375,-66.06426866,-4.12901679125,-4.77663685375,-4.12901679125,0.0,0.0,0.23003319750000006,0.15472428125000004,False,5.51635532,5.49314781,23.39613213,90.0,90.0,90.0,708.9532256017909,
0.0,2dm-5286,mp-604910,mp-604910,top-down,MnSe,Mn1 Se1,AB,Mn-Se,2,mp-604910_top-down-relax,129,P4/nmm,Mn|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-26.60761068,-6.65190267,-20.7462713,-5.186567825,-6.65190267,-5.186567825,2.7242214,2.7242214,0.08212943000000017,0.03273537249999947,False,3.59380643,3.59380643,23.119218,90.0,90.0,90.0,298.5949805761508,
0.0,2dm-5287,mvc-3223,mvc-3223,top-down,Sr3Cr2S2O5,Cr2 O5 S2 Sr3,A2B2C3D5,Cr-O-S-Sr,4,mvc-3223_top-down-relax,123,P4/mmm,Cr|O|S|Sr,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-76.34425457,-6.362021214166667,-66.51970888,-5.543309073333333,-6.362021214166667,-5.543309073333333,3.9817755,3.9817755,,0.29945623468749716,True,3.9432908,3.9432908,28.830279,90.0,90.0,90.0,448.29764379321364,
0.4523999999999999,2dm-5288,mp-546684,mp-546684,top-down,PdSeO3,O3 Pd1 Se1,ABC3,O-Pd-Se,3,mp-546684_top-down-relax,12,C2/m,O|Pd|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.4523999999999999,-2.7238,-3.1762,True,False,-52.95069481,-5.2950694810000005,-44.90722247,-4.490722247,-5.2950694810000005,-4.490722247,0.0,0.0,0.06721624700000017,0.02238386299999906,False,4.907393909947183,4.90739425040518,24.371018,90.0,90.0,93.81809748704622,585.6127794373086,
1.0212,2dm-5289,mp-630641,mp-630641,top-down,Sr2FeClO3,Cl1 Fe1 O3 Sr2,ABC2D3,Cl-Fe-O-Sr,4,mp-630641_top-down-relax,129,P4/nmm,Cl|Fe|O|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.0212,-0.1294,-1.1506,False,False,-83.93233376,-5.995166697142857,-70.68652314,-5.049037367142858,-5.995166697142857,-5.049037367142858,10.0235291,10.0235291,0.03521123857142783,0,True,3.93853282,3.93853282,32.304603,90.0,90.0,90.0,501.11031893089773,
2.5761000000000003,2dm-5290,mp-753727,mp-753727,top-down,Y3I7O,I7 O1 Y3,AB3C7,I-O-Y,3,mp-753727_top-down-relax,156,P3m1,I|O|Y,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.5761000000000003,-1.1697,-3.7458,True,False,-53.87025622,-4.89729602,-46.1535427,-4.19577660909091,-4.89729602,-4.19577660909091,-0.0,-0.0,0.07798406863636309,0.06928991999999656,False,8.299701252346072,8.299321808518837,23.609251822860788,89.9947076390594,90.01815121116682,60.008582931563254,1408.4954089116509,
0.9822000000000002,2dm-5291,mp-9251,mp-9251,top-down,TlTe3Pt2,Pt2 Te3 Tl1,AB2C3,Pt-Te-Tl,3,mp-9251_top-down-relax,164,P-3m1,Pt|Te|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.9822000000000002,-1.1864,-2.1686,False,False,-52.54110639,-4.3784255325000005,-38.77739436,-3.2314495300000003,-4.3784255325000005,-3.2314495300000003,-0.0,-0.0,0.1397904574999993,0,False,7.95189903,7.9518993086056176,23.770551,90.0,90.0,120.00000280413319,1301.7020753577938,
1.8056,2dm-5292,mp-8946,mp-8946,top-down,TlBS2,B1 S2 Tl1,ABC2,B-S-Tl,3,mp-8946_top-down-relax,164,P-3m1,B|S|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.8056,-1.182,-2.9876,False,False,-114.26573531,-4.761072304583333,-100.96431162,-4.2068463175,-4.761072304583333,-4.2068463175,-0.0,-0.0,0.11419253124999962,0,False,10.009513,10.009512909406006,22.76016276,90.0,90.0,59.99999651911064,1974.8398029447824,
3.8053,2dm-5293,mp-561011,mp-561011,top-down,Li2Ta2(OF2)3,F6 Li2 O3 Ta2,A2B2C3D6,F-Li-O-Ta,4,mp-561011_top-down-relax,5,C2,F|Li|O|Ta,5,C2,2,monoclinic,spglib,C 2y,3.8053,-1.9191,-5.7244,False,False,-93.62507347,-7.201928728461539,-82.32194593,-6.332457379230769,-7.201928728461539,-6.332457379230769,0.0,0.0,0.07169756615384593,0,False,5.722769730873266,5.722769989236621,24.7400212406503,89.41876003777774,90.58123996666976,120.53315883797805,697.8389925397498,
0.0,2dm-5294,mp-7754,mp-7754,top-down,Si2Ru,Ru1 Si2,AB2,Ru-Si,2,mp-7754_top-down-relax,123,P4/mmm,Ru|Si,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-19.5460375,-6.515345833333334,-16.72548911,-5.575163036666667,-6.515345833333334,-5.575163036666667,-5.7e-06,-5.7e-06,,0.7362467424999988,False,2.83893768,2.83893768,22.951059,90.0,90.0,90.0,184.97560119531363,
5.5913,2dm-5295,mp-30023,mp-30023,top-down,Ba(AlCl4)2,Al2 Ba1 Cl8,AB2C8,Al-Ba-Cl,3,mp-30023_top-down-relax,13,P2/c,Al|Ba|Cl,13,P2/c,2/m,monoclinic,spglib,-P 2yc,5.5913,-0.4581,-6.0494,True,False,-88.93139238,-4.042336017272728,-79.95952909,-3.6345240495454547,-4.042336017272728,-3.6345240495454547,0.0,0.0,0.04962789136363632,0,False,7.09867394,12.45915975,25.349618,90.0,90.0,90.0,2242.00925978979,
3.4236999999999997,2dm-5296,mp-753661,mp-753661,top-down,SbOF,F1 O1 Sb1,ABC,F-O-Sb,3,mp-753661_top-down-relax,14,P2_1/c,F|O|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.4236999999999997,0.0563,-3.3674,False,False,-65.20699486,-5.433916238333333,-57.64292855,-4.803577379166667,-5.433916238333333,-4.803577379166667,0.0,0.0,0.03580335666666645,0.045062507708333754,False,6.3994675122919205,4.59439814,22.27582502922192,90.0,92.53091750278112,90.0,654.3082855027843,
3.2137000000000002,2dm-5297,mp-777559,mp-777559,top-down,LiFeF4,F4 Fe1 Li1,ABC4,F-Fe-Li,3,mp-777559_top-down-relax,26,Pmc2_1,F|Fe|Li,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,3.2137000000000002,-3.8423,-7.056,False,False,-61.44270609,-5.1202255075,-47.33261195,-3.9443843291666667,-5.1202255075,-3.9443843291666667,10.0017507,10.0017507,0.022443004166666558,0.02702197351851865,True,3.0243758,6.38234383,26.188611,90.0,90.0,90.0,505.5084457580442,
3.4894000000000003,2dm-5298,mp-754149,mp-754149,top-down,GdOF,F1 Gd1 O1,ABC,F-Gd-O,3,mp-754149_top-down-relax,129,P4/nmm,F|Gd|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,3.4894000000000003,-3.5677,-7.0571,False,False,-62.35781332,-10.392968886666667,-53.12931882,-8.85488647,-10.392968886666667,-8.85488647,14.0022718,14.0022718,0.44195048166666595,0.39783529166666476,False,4.22178065,4.22178065,24.10049026,90.0,90.0,90.0,429.5534458625197,
0.0,2dm-5299,mp-981551,mp-981551,top-down,PrGe5,Ge5 Pr1,AB5,Ge-Pr,2,mp-981551_top-down-relax,47,Pmmm,Ge|Pr,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-27.06257292,-4.5104288200000004,-13.34852468,-2.2247541133333333,-4.5104288200000004,-2.2247541133333333,5.24e-05,5.24e-05,0.47067080333333333,0.47021233041666655,False,3.56791132,6.60686483,23.394488,90.0,90.0,90.0,551.4714301445193,
2.4189,2dm-5300,mp-541588,mp-541588,top-down,VHgO3,Hg1 O3 V1,ABC3,Hg-O-V,3,mp-541588_top-down-relax,2,P-1,Hg|O|V,2,P-1,-1,triclinic,spglib,-P 1,2.4189,-3.7253,-6.1442,False,False,-58.20907208,-5.8209072079999995,-46.55401059,-4.655401059,-5.8209072079999995,-4.655401059,-0.0002748,-0.0002748,0.1637203240000007,0.04938263962499967,True,3.661051539178931,9.945873342946802,24.424388924919448,90.68198902156685,88.12618147189181,76.58244512883503,864.4382125588055,
1.7050999999999998,2dm-5301,mp-765877,mp-765877,top-down,Li5NiOF5,F5 Li5 Ni1 O1,ABC5D5,F-Li-Ni-O,4,mp-765877_top-down-relax,156,P3m1,F|Li|Ni|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.7050999999999998,-1.2881,-2.9932,False,False,-56.84654327,-4.7372119391666665,-46.34807883,-3.8623399025,-4.7372119391666665,-3.8623399025,2.0008536,2.0008536,0.03939449916666682,0.10311007499999736,True,3.29373443,3.290485143761699,27.642657069425645,89.94682029474829,89.9999999998329,120.0326598263519,259.36756256070635,
4.6766,2dm-5302,mp-643365,mp-643365,top-down,KH3C2O3,C2 H3 K1 O3,AB2C3D3,C-H-K-O,4,mp-643365_top-down-relax,2,P-1,C|H|K|O,2,P-1,-1,triclinic,spglib,-P 1,4.6766,0.6613,-4.0153,True,False,-106.8318775,-5.935104305555556,-101.55993889,-5.642218827222222,-5.935104305555556,-5.642218827222222,0.0,0.0,0.01760096277777823,0.1352773882638889,False,3.7624619886005943,5.5705377539354375,28.872335240450376,89.9833906412981,89.34914446824135,92.50348622550497,604.5166897351509,
0.0038000000000000256,2dm-5303,mvc-10961,mvc-10961,top-down,V4O9,O9 V4,A4B9,O-V,2,mvc-10961_top-down-relax,85,P4/n,O|V,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,0.0038000000000000256,-5.3715,-5.3753,False,False,-194.29906493,-7.473040958846154,-166.04427587,-6.386318302692308,-7.473040958846154,-6.386318302692308,4.0065518,4.0065518,0.08935892038461546,0.1338242838461543,True,8.34383569,8.34383569,24.323978,90.0,90.0,90.0,1693.425473353195,
2.8337999999999997,2dm-5304,mp-626000,mp-626000,top-down,NaHO,H1 Na1 O1,ABC,H-Na-O,3,mp-626000_top-down-relax,31,Pmn2_1,H|Na|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.8337999999999997,-0.5247,-3.3585,False,False,-27.16829913,-4.528049855,-22.82852457,-3.804754095,-4.528049855,-3.804754095,0.0,0.0,0.04234549000000021,0.012937025000000268,False,3.35074804,3.4060906,24.497505,90.0,90.0,90.0,279.5888340355564,
0.0,2dm-5305,mp-9924,mp-9924,top-down,Te,Te1,A,Te,1,mp-9924_top-down-relax,123,P4/mmm,Te,123,P4/mmm,mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-5.94221052,-2.97110526,-4.84589273,-2.422946365,-2.97110526,-2.422946365,9.4e-06,9.4e-06,0.2118839549999998,0.17130986999999998,False,2.97969303,6.14176555,19.98526138,90.0,90.0,90.0,365.74179478911907,
0.7000000000000002,2dm-5306,mvc-11755,mvc-11755,top-down,MgV2S5,Mg1 S5 V2,AB2C5,Mg-S-V,3,mvc-11755_top-down-relax,59,Pmmn,Mg|S|V,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.7000000000000002,-2.5652,-3.2652,False,False,-91.58713191,-5.724195744375,-78.08122338,-4.88007646125,-5.724195744375,-4.88007646125,3.9993216,3.9993216,0.1905824337500004,0.336706494375,False,4.71855891,13.73619219,25.064414,90.0,90.0,90.0,1624.5507966642367,
0.0,2dm-5307,mvc-10,mvc-10,top-down,TaNb2Zn2O8,Nb2 O8 Ta1 Zn2,AB2C2D8,Nb-O-Ta-Zn,4,mvc-10_top-down-relax,2,P-1,Nb|O|Ta|Zn,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-202.23300458,-7.778192483846154,-175.74529073,-6.759434258846154,-7.778192483846154,-6.759434258846154,0.0,0.0,0.11116520153846121,0.18323134213674486,False,5.294262628527602,6.067467203184614,28.675208,90.0,90.0,87.94447974592477,920.5342554728866,
1.4946,2dm-5308,mp-754857,mp-754857,top-down,Nb2Ge2O7,Ge2 Nb2 O7,A2B2C7,Ge-Nb-O,3,mp-754857_top-down-relax,26,Pmc2_1,Ge|Nb|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.4946,-1.1802,-2.6748,False,False,-169.96620442,-7.725736564545454,-146.96379007,-6.68017227590909,-7.725736564545454,-6.68017227590909,-0.0,-0.0,0.11978189500000003,0.1613234372727259,False,3.95325259,5.74139965,35.321769,90.0,90.0,90.0,801.7053626044456,
0.0,2dm-5309,mvc-134,mvc-134,top-down,ZnFe2S5,Fe2 S5 Zn1,AB2C5,Fe-S-Zn,3,mvc-134_top-down-relax,59,Pmmn,Fe|S|Zn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-80.43671775,-5.027294859375,-63.62594923,-3.976621826875,-5.027294859375,-3.976621826875,9.2759328,9.2759328,,0.40840749812499944,False,3.55616724,13.379361438318334,23.91487153960331,89.79231323644441,90.0,90.0,1137.8441008264658,
3.3883,2dm-5310,mp-754152,mp-754152,top-down,YBiO3,Bi1 O3 Y1,ABC3,Bi-O-Y,3,mp-754152_top-down-relax,147,P-3,Bi|O|Y,147,P-3,-3,trigonal,spglib,-P 3,3.3883,0.1653,-3.223,False,False,-72.37301227,-7.237301227000001,-62.36249482,-6.236249482,-7.237301227000001,-6.236249482,-0.0,-0.0,0.2853258150000002,0.19576006074999786,False,6.104308640000034,6.104308907199439,25.768545,90.0,90.0,60.00000138572351,831.5598680626554,
0.7122000000000002,2dm-5311,mp-762909,mp-762909,top-down,Co(CO3)2,C2 Co1 O6,AB2C6,C-Co-O,3,mp-762909_top-down-relax,14,P2_1/c,C|Co|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.7122000000000002,-6.3639,-7.0761,False,False,-124.30462868,-6.905812704444444,-112.77735167,-6.265408426111112,-6.905812704444444,-6.265408426111112,6.0000105,6.0000105,0.03867977722222182,0.11633774583333256,True,6.83427895,7.39397181,22.681029,90.0,90.0,90.0,1146.1283244735137,
4.4744,2dm-5312,mp-3881,mp-3881,top-down,BaZnF4,Ba1 F4 Zn1,ABC4,Ba-F-Zn,3,mp-3881_top-down-relax,31,Pmn2_1,Ba|F|Zn,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,4.4744,-1.2543,-5.7287,False,False,-57.44768783,-4.787307319166667,-43.65010217,-3.6375085141666665,-4.787307319166667,-3.6375085141666665,0.0,0.0,,0.09906718821428839,False,4.13146036,5.91436415,26.526453,90.0,90.0,90.0,648.1728455931474,
0.9119999999999999,2dm-5313,mvc-424,mvc-424,top-down,Nb2Zn2CrO8,Cr1 Nb2 O8 Zn2,AB2C2D8,Cr-Nb-O-Zn,4,mvc-424_top-down-relax,7,Pc,Cr|Nb|O|Zn,7,Pc,m,monoclinic,spglib,P -2yc,0.9119999999999999,-0.3806,-1.2926,False,False,-191.28259014,-7.357022697692307,-162.95403371,-6.267462835,-7.357022697692307,-6.267462835,8.0062016,8.0062016,,0.1221779879487146,True,5.318581851308429,6.08401925481655,27.04613845651191,89.99613736607202,89.34645220733526,89.99814844003095,875.1115973686512,
0.8962999999999999,2dm-5314,mp-3718,mp-3718,top-down,ThTeO,O1 Te1 Th1,ABC,O-Te-Th,3,mp-3718_top-down-relax,129,P4/nmm,O|Te|Th,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.8962999999999999,-0.6852,-1.5815,True,False,-46.7184562,-7.786409366666667,-42.05929446,-7.0098824099999995,-7.786409366666667,-7.0098824099999995,0.0,0.0,,0,False,4.04048292,4.04048292,25.610781,90.0,90.0,90.0,418.1088622458874,
0.012100000000000222,2dm-5315,mp-673117,mp-673117,top-down,Sn2P3O10,O10 P3 Sn2,A2B3C10,O-P-Sn,3,mp-673117_top-down-relax,5,C2,O|P|Sn,5,C2,2,monoclinic,spglib,C 2y,0.012100000000000222,-5.4242,-5.4363,True,False,-101.02595995,-6.735063996666667,-90.23506238,-6.015670825333333,-6.735063996666667,-6.015670825333333,1.0159643,1.0159643,0.1419819699999998,0.16154946070832832,False,7.427484046737434,7.427484067863399,24.506305,90.0,90.0,92.05933852555661,1351.0788951601055,
3.8625,2dm-5316,mp-561591,mp-561591,top-down,ZnWO4,O4 W1 Zn1,ABC4,O-W-Zn,3,mp-561591_top-down-relax,13,P2/c,O|W|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.8625,-1.6413,-5.5038,False,False,-77.79540547,-6.4829504558333335,-65.65682542,-5.471402118333334,-6.4829504558333335,-5.471402118333334,-0.0,-0.0,0.047622768333333454,0.04338606916666876,True,4.86990699378747,4.850182141228884,24.457244,90.0,90.0,96.08740376503668,574.421169851515,
2.4080000000000004,2dm-5317,mvc-8112,mvc-8112,top-down,CaTi(GeO3)2,Ca1 Ge2 O6 Ti1,ABC2D6,Ca-Ge-O-Ti,4,mvc-8112_top-down-relax,14,P2_1/c,Ca|Ge|O|Ti,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.4080000000000004,-0.5397,-2.9477,False,False,-287.53632713,-7.1884081782500004,-245.2113489,-6.1302837225,-7.1884081782500004,-6.1302837225,0.0,0.0,,0.036335021050000194,False,5.3988222388174245,8.65632868,30.027560818062174,90.0,89.40944131330072,90.0,1403.2328784431254,
0.0,2dm-5318,mp-5807,mp-5807,top-down,Mn(SbS2)2,Mn1 S4 Sb2,AB2C4,Mn-S-Sb,3,mp-5807_top-down-relax,26,Pmc2_1,Mn|S|Sb,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-71.27636204,-5.091168717142857,-63.23999952,-4.517142822857143,-5.091168717142857,-4.517142822857143,9.7194556,9.7194556,0.18319290714285685,0.11284434500000007,False,3.66040868,10.93836219,28.995662,90.0,90.0,90.0,1160.9537126088574,
0.0019000000000000128,2dm-5319,mp-558696,mp-558696,top-down,CuTeO3,Cu1 O3 Te1,ABC3,Cu-O-Te,3,mp-558696_top-down-relax,14,P2_1/c,Cu|O|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0019000000000000128,-2.9167,-2.9186,True,False,-104.1101006,-5.205505029999999,-81.76345185,-4.088172592499999,-5.205505029999999,-4.088172592499999,-0.0,-0.0,,0.0697312312499978,False,7.558897742317447,9.31410395,21.859815294349513,90.0,90.42814733694739,90.0,1538.9833216378465,
0.0,2dm-5320,mvc-3,mvc-3,top-down,Nb2Zn2SbO8,Nb2 O8 Sb1 Zn2,AB2C2D8,Nb-O-Sb-Zn,4,mvc-3_top-down-relax,7,Pc,Nb|O|Sb|Zn,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-179.54410022,-6.905542316153846,-154.93500391,-5.959038611923077,-6.905542316153846,-5.959038611923077,2.0117418,2.0117418,,0.20138534576923206,False,5.500039232146193,5.9800865137756105,29.063492,90.0,90.0,89.99522955379743,955.9188963582002,
0.0,2dm-5321,mvc-832,mvc-832,top-down,Sr2Cu2MoO7,Cu2 Mo1 O7 Sr2,AB2C2D7,Cu-Mo-O-Sr,4,mvc-832_top-down-relax,6,Pm,Cu|Mo|O|Sr,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-141.43627368,-5.89317807,-113.41995312,-4.72583138,-5.89317807,-4.72583138,0.9146086,0.9146086,0.02435644916666657,0.3750227004166611,True,5.263774085494156,5.2665613634708315,29.590318148720247,90.00342904219252,90.01647980347097,89.38472658284175,820.2551489174291,
0.0,2dm-5322,mp-754503,mp-754503,top-down,ZrBrO,Br1 O1 Zr1,ABC,Br-O-Zr,3,mp-754503_top-down-relax,164,P-3m1,Br|O|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-43.55551527,-7.259252545,-39.06577287,-6.510962145000001,-7.259252545,-6.510962145000001,1.87e-05,1.87e-05,0.032869899999998786,0.09726543666666565,False,3.7446612,3.7446610027489284,26.313777,90.0,90.0,59.99999825751571,319.5500226719708,
4.0804,2dm-5323,mp-989195,mp-989195,top-down,ScClO,Cl1 O1 Sc1,ABC,Cl-O-Sc,3,mp-989195_top-down-relax,129,P4/nmm,Cl|O|Sc,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,4.0804,-0.6175,-4.6979,False,False,-43.33056853,-7.221761421666667,-38.2445761,-6.374096016666667,-7.221761421666667,-6.374096016666667,-0.0,-0.0,0.04300887166666634,0.07136924819444346,False,3.54429696,3.54429696,25.145373,90.0,90.0,90.0,315.87720509429835,
3.1383,2dm-5324,mp-973966,mp-973966,top-down,LiIn(IO3)4,I4 In1 Li1 O12,ABC4D12,I-In-Li-O,4,mp-973966_top-down-relax,2,P-1,I|In|Li|O,2,P-1,-1,triclinic,spglib,-P 1,3.1383,-0.8115,-3.9498,False,False,-81.92840784,-4.551578213333333,-71.08913583,-3.949396435,-4.551578213333333,-3.949396435,-0.0,-0.0,0.07595594166666642,0.01763520333333357,False,4.808262511146455,6.493040184896318,27.114479991734658,89.49637463045248,91.48463756423352,89.49814888445637,846.1695621767316,
0.0,2dm-5325,mp-29535,mp-29535,top-down,CeSiI,Ce1 I1 Si1,ABC,Ce-I-Si,3,mp-29535_top-down-relax,164,P-3m1,Ce|I|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-31.98071195,-5.330118658333333,-27.44976526,-4.574960876666666,-5.330118658333333,-4.574960876666666,1.2736036,1.2736036,0.04385714333333368,0,False,4.14989226,4.149892415773362,28.195095,90.0,90.0,119.99999875829522,420.5114823192191,
1.1275,2dm-5326,mp-9921,mp-9921,top-down,ZrS3,S3 Zr1,AB3,S-Zr,2,mp-9921_top-down-relax,59,Pmmn,S|Zr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.1275,-1.5238,-2.6513,False,False,-51.45362038,-6.4317025475,-48.207566,-6.02594575,-6.4317025475,-6.02594575,0.0,0.0,0.05541979374999961,0,False,3.65475265,5.18833979,25.95012,90.0,90.0,90.0,492.0687340336779,
0.0,2dm-5327,mp-5962,mp-5962,top-down,NaMgAs,As1 Mg1 Na1,ABC,As-Mg-Na,3,mp-5962_top-down-relax,129,P4/nmm,As|Mg|Na,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,False,-16.0961746,-2.682695766666667,-8.41063669,-1.4017727816666667,-2.682695766666667,-1.4017727816666667,-4.36e-05,-4.36e-05,,0.3766747230555558,False,4.63290613,4.63290613,29.123091,90.0,90.0,90.0,625.092760042659,
4.574800000000001,2dm-5328,mp-571387,mp-571387,top-down,MgCl2,Cl2 Mg1,AB2,Cl-Mg,2,mp-571387_top-down-relax,51,Pmma,Cl|Mg,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,4.574800000000001,-0.805,-5.3798,True,False,-20.85782896,-3.4763048266666665,-16.24753163,-2.7079219383333335,-3.4763048266666665,-2.7079219383333335,0.0,0.0,0.06294388166666609,0.14537310666666725,False,3.62196809,6.26856356,23.548683,90.0,90.0,90.0,534.6619488184857,
2.9482,2dm-5329,mp-752602,mp-752602,top-down,BiBr3,Bi1 Br3,AB3,Bi-Br,2,mp-752602_top-down-relax,14,P2_1/c,Bi|Br,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.9482,-2.2831,-5.2313,False,False,-47.38726937,-2.961704335625,-35.885104,-2.242819,-2.961704335625,-2.242819,0.0,0.0,0.08055318624999996,0.007587240624999936,False,7.20420821040618,12.39166287,23.51881557876565,90.0,89.82915285152544,90.0,2099.5651781542633,
1.2042000000000002,2dm-5330,mvc-6055,mvc-6055,top-down,Zn(SbO2)2,O4 Sb2 Zn1,AB2C4,O-Sb-Zn,3,mvc-6055_top-down-relax,51,Pmma,O|Sb|Zn,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,1.2042000000000002,-1.5692,-2.7734,False,False,-73.55390534,-5.253850381428571,-62.7473445,-4.481953178571429,-5.253850381428571,-4.481953178571429,0.0,0.0,-0.03295160428571453,0.30167427178571504,False,3.32682703,7.57956996,25.988068,90.0,90.0,90.0,655.3129973501188,
0.0,2dm-5331,mp-2977,mp-2977,top-down,CuAgTe2,Ag1 Cu1 Te2,ABC2,Ag-Cu-Te,3,mp-2977_top-down-relax,25,Pmm2,Ag|Cu|Te,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-13.15403451,-3.2885086275,-6.60667876,-1.65166969,-3.2885086275,-1.65166969,-4.8e-06,-4.8e-06,0.09355489750000001,0.0707223109374997,False,3.18940384,4.20000051,24.32586016,90.0,90.0,90.0,325.8570051518953,
2.2695,2dm-5332,mp-566001,mp-566001,top-down,CrHg(PbO3)2,Cr1 Hg1 O6 Pb2,ABC2D6,Cr-Hg-O-Pb,4,mp-566001_top-down-relax,2,P-1,Cr|Hg|O|Pb,2,P-1,-1,triclinic,spglib,-P 1,2.2695,-1.8831,-4.1526,False,False,-111.07349721,-5.5536748605,-88.38738684,-4.419369342,-5.5536748605,-4.419369342,0.0003674,0.0003674,0.09261407549999934,0.029732062000012327,True,6.58563415665082,7.211900584193098,26.970662802632013,89.84197022258395,91.04127905437802,111.24910612914589,1193.6741170208988,
2.4234,2dm-5333,mvc-417,mvc-417,top-down,Nb2Zn2CoO8,Co1 Nb2 O8 Zn2,AB2C2D8,Co-Nb-O-Zn,4,mvc-417_top-down-relax,13,P2/c,Co|Nb|O|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.4234,-0.4679,-2.8913,False,False,-184.01078885,-7.0773380326923085,-156.50857004,-6.019560386153846,-7.0773380326923085,-6.019560386153846,6.0012845,6.0012845,,0.1044234630769223,True,5.2941062850534255,6.005472977209215,28.543019,90.0,90.0,90.01752932166251,907.4856355842586,
1.9731,2dm-5334,mp-775076,mp-775076,top-down,CrSb(PO4)2,Cr1 O8 P2 Sb1,ABC2D8,Cr-O-P-Sb,4,mp-775076_top-down-relax,11,P2_1/m,Cr|O|P|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.9731,-2.6854,-4.6585,False,False,-169.68736177,-7.070306740416666,-155.81819395,-6.492424747916666,-7.070306740416666,-6.492424747916666,6.0068912,6.0068912,0.06811009916666677,0.11953011416666914,True,4.78703658,5.81214959,31.105186,90.0,90.0,90.0,865.4387407745984,
0.17670000000000008,2dm-5335,mp-4041,mp-4041,top-down,Yb(AlGe)2,Al2 Ge2 Yb1,AB2C2,Al-Ge-Yb,3,mp-4041_top-down-relax,164,P-3m1,Al|Ge|Yb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.17670000000000008,-1.6945,-1.8712,False,False,-18.86492154,-3.7729843080000003,-11.37976895,-2.27595379,-3.7729843080000003,-2.27595379,0.0,0.0,,0.21883557325000025,False,4.17463903,4.17463912136847,25.237217,90.0,90.0,119.99999919675885,380.89911621535595,
0.8936999999999999,2dm-5336,mp-774019,mp-774019,top-down,Mn3TeO8,Mn3 O8 Te1,AB3C8,Mn-O-Te,3,mp-774019_top-down-relax,12,C2/m,Mn|O|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.8936999999999999,-4.4217,-5.3154,False,False,-80.14986619,-6.679155515833333,-67.32282106,-5.610235088333333,-6.679155515833333,-5.610235088333333,10.9994186,10.9994186,,0.025167774635418638,True,5.912984890127773,6.278659705784728,22.162201643894825,90.14712849503886,89.99955965307146,118.09118203894347,725.8577420144721,
3.8925,2dm-5337,mp-761468,mp-761468,top-down,LiFePO4,Fe1 Li1 O4 P1,ABCD4,Fe-Li-O-P,4,mp-761468_top-down-relax,11,P2_1/m,Fe|Li|O|P,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.8925,-0.1604,-4.0529,True,False,-94.17835907,-6.727025647857142,-82.875479,-5.919677071428572,-6.727025647857142,-5.919677071428572,7.9996932,7.9996932,0.09843848107142872,0.10639939142857191,True,4.823724915096476,6.22580864,23.051241009803295,90.0,90.53754923505825,90.0,692.234911668035,
0.0,2dm-5338,mvc-14216,mvc-14216,top-down,Zn2Fe3O8,Fe3 O8 Zn2,A2B3C8,Fe-O-Zn,3,mvc-14216_top-down-relax,10,P2/m,Fe|O|Zn,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-71.9478467,-5.534449746153846,-54.30346662,-4.17718974,-5.534449746153846,-4.17718974,12.0001801,12.0001801,0.1809805953846153,0.2547794727403847,True,5.057601522029695,6.04306069,21.80384107288287,90.0,90.5291248880097,90.0,666.3709457551923,
0.0,2dm-5339,mp-8094,mp-8094,top-down,Ba2Hg,Ba2 Hg1,AB2,Ba-Hg,2,mp-8094_top-down-relax,123,P4/mmm,Ba|Hg,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-4.70703127,-1.5690104233333333,-0.43240455,-0.14413485,-1.5690104233333333,-0.14413485,-6.8e-06,-6.8e-06,0.24723909999999996,0.1680169433333334,False,4.14180853,4.14180853,23.72770304,90.0,90.0,90.0,407.0387301683081,
0.0,2dm-5340,mvc-15435,mvc-15435,top-down,ZnCr2O5,Cr2 O5 Zn1,AB2C5,Cr-O-Zn,3,mvc-15435_top-down-relax,59,Pmmn,Cr|O|Zn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-99.88278297,-6.242673935625,-80.27541595,-5.017213496875,-6.242673935625,-5.017213496875,8.003447,8.003447,,0.48824403528646076,True,3.79286329,11.47708266,24.148438,90.0,90.0,90.0,1051.2057873318536,
5.059900000000001,2dm-5341,mp-30997,mp-30997,top-down,ZrTlF5,F5 Tl1 Zr1,ABC5,F-Tl-Zr,3,mp-30997_top-down-relax,14,P2_1/c,F|Tl|Zr,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,5.059900000000001,-0.3199,-5.3798,True,False,-169.3048597,-6.046602132142858,-137.87476868,-4.924098881428571,-6.046602132142858,-4.924098881428571,-0.0,-0.0,0.08436290571428628,0,False,8.06963422,8.04274079,25.85814,90.0,90.0,90.0,1678.2443894827782,
1.8143000000000002,2dm-5342,mp-608439,mp-608439,top-down,Pb2O3,O3 Pb2,A2B3,O-Pb,2,mp-608439_top-down-relax,129,P4/nmm,O|Pb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.8143000000000002,-0.6102,-2.4245,False,False,-52.84480528,-5.2844805280000005,-41.59510125,-4.159510125,-5.2844805280000005,-4.159510125,0.0,0.0,0.09822134500000068,0.15921844199999846,False,4.7633335,4.78203968,25.526611,90.0,90.0,90.0,581.456627382658,
0.0,2dm-5343,mvc-13706,mvc-13706,top-down,Cr3O8,Cr3 O8,A3B8,Cr-O,2,mvc-13706_top-down-relax,10,P2/m,Cr|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-71.72545877,-6.520496251818182,-60.52867858,-5.5026071436363635,-6.520496251818182,-5.5026071436363635,2.0447761,2.0447761,0.06748537545454614,0.35039607295454545,True,4.86099372,5.96685526,22.030038,90.0,90.0,90.0,638.9778583967535,
4.2024,2dm-5344,mp-697264,mp-697264,top-down,CdH2SeO4,Cd1 H2 O4 Se1,ABC2D4,Cd-H-O-Se,4,mp-697264_top-down-relax,31,Pmn2_1,Cd|H|O|Se,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,4.2024,-0.412,-4.6144,False,False,-78.05443837,-4.878402398125,-68.68896138,-4.29306008625,-4.878402398125,-4.29306008625,0.0,0.0,0.03341540812500021,0.014890997187499977,False,4.99609931,5.96768125,24.25522144,90.0,90.0,90.0,723.172536156915,
0.022099999999999786,2dm-5345,mp-7814,mp-7814,top-down,Ta2CS2,C1 S2 Ta2,AB2C2,C-S-Ta,3,mp-7814_top-down-relax,164,P-3m1,C|S|Ta,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.022099999999999786,-1.8438,-1.8659,False,True,-45.85517628,-9.171035256,-42.60912276,-8.521824552,-9.171035256,-8.521824552,-2e-07,-2e-07,0.04273761399999998,0,False,3.29160384,3.2916035080442203,25.63952932,90.0,90.0,60.000006713665286,240.5779313454933,
4.2635,2dm-5346,mp-626431,mp-626431,top-down,Al(HO)3,Al1 H3 O3,AB3C3,Al-H-O,3,mp-626431_top-down-relax,1,P1,Al|H|O,1,P1,1,triclinic,spglib,P 1,4.2635,-0.0555,-4.319,True,False,-162.51624774,-5.804151705000001,-156.07128549,-5.573974481785714,-5.804151705000001,-5.573974481785714,0.0,0.0,0.07781198178571369,0.07060951035714247,False,5.05609827371033,8.777973301530015,24.129394215169835,92.52526809414861,90.46000023203815,89.28489372409595,1069.7646186421534,
0.4309000000000003,2dm-5347,mp-619545,mp-619545,top-down,CuMoO4,Cu1 Mo1 O4,ABC4,Cu-Mo-O,3,mp-619545_top-down-relax,1,P1,Cu|Mo|O,1,P1,1,triclinic,spglib,P 1,0.4309000000000003,-4.6164,-5.0473,False,False,-114.14250708,-6.3412503933333335,-91.05121383,-5.058400768333333,-6.3412503933333335,-5.058400768333333,0.9999139,0.9999139,0.13450763277777789,0.05278695770833153,True,6.203830850401878,11.048246284271682,22.430071,90.0,90.0,104.46750077926684,1488.638229474576,
0.855,2dm-5348,mp-31015,mp-31015,top-down,Ta3SBr7,Br7 S1 Ta3,AB3C7,Br-S-Ta,3,mp-31015_top-down-relax,156,P3m1,Br|S|Ta,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.855,-2.0606,-2.9156,True,False,-61.33762074,-5.5761473399999995,-54.18536184,-4.925941985454545,-5.5761473399999995,-4.925941985454545,0.0,0.0,0.0868894745454547,0.012671923569696375,False,7.11100551,7.112375025036301,23.462318,90.0,90.0,119.99363052852908,1027.720649402159,
0.0,2dm-5349,mp-662534,mp-662534,top-down,AgIrF7,Ag1 F7 Ir1,ABC7,Ag-F-Ir,3,mp-662534_top-down-relax,26,Pmc2_1,Ag|F|Ir,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-73.98697198,-4.110387332222222,-51.9144475,-2.8841359722222224,-4.110387332222222,-2.8841359722222224,5.5356415,5.5356415,,0,False,7.05657356,7.79000893,26.591026,90.0,90.0,90.0,1461.729202166829,
2.4932,2dm-5350,mp-764292,mp-764292,top-down,VO2F,F1 O2 V1,ABC2,F-O-V,3,mp-764292_top-down-relax,6,Pm,F|O|V,6,Pm,m,monoclinic,spglib,P -2y,2.4932,-4.5294,-7.0226,False,False,-26.93506995,-6.7337674875,-22.53565856,-5.63391464,-6.7337674875,-5.63391464,-4e-07,-4e-07,0.05091447749999922,0.07790500729166627,True,3.190132923051595,4.238092571861261,22.452984,90.0,90.0,90.16706673191176,303.5648189832453,
1.9044000000000003,2dm-5351,mp-861596,mp-861596,top-down,FeSb(PO4)2,Fe1 O8 P2 Sb1,ABC2D8,Fe-O-P-Sb,4,mp-861596_top-down-relax,11,P2_1/m,Fe|O|P|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.9044000000000003,-2.8844,-4.7888,False,False,-164.0739012,-6.8364125499999995,-148.77751897,-6.1990632904166665,-6.8364125499999995,-6.1990632904166665,10.0070418,10.0070418,0.09420113125000018,0.1099998986458477,True,4.837369286203066,5.90959559,31.219319949672403,90.0,98.72911475852928,90.0,882.1259620254144,
0.08570000000000011,2dm-5352,mp-773462,mp-773462,top-down,MnTeO4,Mn1 O4 Te1,ABC4,Mn-O-Te,3,mp-773462_top-down-relax,10,P2/m,Mn|O|Te,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.08570000000000011,-4.0858,-4.1715,True,False,-37.09914681,-6.183191135,-31.57264684,-5.262107806666667,-6.183191135,-5.262107806666667,5.0001821,5.0001821,0.2137537749999998,0.09057648526041451,True,3.1354476192169587,5.7127227419053614,22.185981159290563,87.87259368794788,89.99416389830928,90.00110869383057,397.12012281533356,
0.8696000000000002,2dm-5353,mvc-16061,mvc-16061,top-down,MgV4O10,Mg1 O10 V4,AB4C10,Mg-O-V,3,mvc-16061_top-down-relax,25,Pmm2,Mg|O|V,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.8696000000000002,-4.4379,-5.3075,False,False,-108.59398753,-7.239599168666667,-92.38527955,-6.1590186366666675,-7.239599168666667,-6.1590186366666675,2.0107194,2.0107194,,0.18730008249999486,True,3.72201156,11.2691788,24.168564,90.0,90.0,90.0,1013.7265811037014,
0.4931000000000001,2dm-5354,mp-29394,mp-29394,top-down,Gd2CCl2,C1 Cl2 Gd2,AB2C2,C-Cl-Gd,3,mp-29394_top-down-relax,164,P-3m1,C|Cl|Gd,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.4931000000000001,-2.4858,-2.9789,False,False,-48.42528993,-9.685057986,-41.70336052,-8.340672104,-9.685057986,-8.340672104,14.0100832,14.0100832,0.04163415000000015,0,False,3.74921619,3.749215765120774,26.259022,90.0,90.0,119.99999501387879,319.6613423348024,
3.7872999999999997,2dm-5355,mp-782065,mp-782065,top-down,LiTePO5,Li1 O5 P1 Te1,ABCD5,Li-O-P-Te,4,mp-782065_top-down-relax,11,P2_1/m,Li|O|P|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.7872999999999997,-0.8908,-4.6781,False,False,-97.77918313,-6.111198945625,-89.95506437,-5.622191523125,-6.111198945625,-5.622191523125,-0.0,-0.0,,0.11754700015625019,False,6.61465346,5.93079305,24.737266,90.0,90.0,90.0,970.4464274134309,
2.4887,2dm-5356,mp-566572,mp-566572,top-down,SrVSi2O7,O7 Si2 Sr1 V1,ABC2D7,O-Si-Sr-V,4,mp-566572_top-down-relax,51,Pmma,O|Si|Sr|V,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.4887,0.0686,-2.4201,False,False,-166.89359307,-7.586072412272728,-152.76630718,-6.9439230536363645,-7.586072412272728,-6.9439230536363645,-2.0035045,-2.0035045,0.12274526409090747,0.07086639629545388,True,5.46925128,7.07551086,26.08394,90.0,90.0,90.0,1009.3897063891492,
0.0,2dm-5357,mp-579909,mp-579909,top-down,C,C1,A,C,1,mp-579909_top-down-relax,65,Cmmm,C,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,0.0,,,False,True,-66.28368066,-8.2854600825,-66.63709522,-8.3296369025,-8.2854600825,-8.3296369025,4.5e-06,4.5e-06,0.01909378124999961,0.9387618999999994,False,3.676018438535222,3.676018313724856,22.47662104,90.0,90.0,96.15248716128274,301.97965285282,
2.7142,2dm-5358,mp-763083,mp-763083,top-down,Li2MnF6,F6 Li2 Mn1,AB2C6,F-Li-Mn,3,mp-763083_top-down-relax,13,P2/c,F|Li|Mn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.7142,-5.6624,-8.3766,False,False,-89.65109394,-4.98061633,-71.3900285,-3.9661126944444445,-4.98061633,-3.9661126944444445,6.006598,6.006598,0.023282357222222494,0.09983654148147991,True,5.223001109610087,7.5393903599762675,25.400847,90.0,90.0,98.50739517299597,989.234884706656,
0.7317,2dm-5359,mp-9897,mp-9897,top-down,Te3As2,As2 Te3,A2B3,As-Te,2,mp-9897_top-down-relax,164,P-3m1,As|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.7317,-0.5101,-1.2418,False,False,-18.70321992,-3.7406439839999996,-17.0290759,-3.40581518,-3.7406439839999996,-3.40581518,-0.0,-0.0,0.07625392199999981,0.02309725400000051,False,4.07373551,4.073734961939726,27.30324778,90.0,90.0,59.99999563081763,392.4013763157526,
0.1786000000000001,2dm-5360,mvc-10772,mvc-10772,top-down,Sr2GaBi2O7,Bi2 Ga1 O7 Sr2,AB2C2D7,Bi-Ga-O-Sr,4,mvc-10772_top-down-relax,4,P2_1,Bi|Ga|O|Sr,4,P2_1,2,monoclinic,spglib,P 2yb,0.1786000000000001,-1.6919,-1.8705,False,False,-141.12112581,-5.88004690875,-118.09181125,-4.920492135416667,-5.88004690875,-4.920492135416667,2.0100232,2.0100232,0.043347921249999644,0.11593262901041701,False,6.05545101107026,6.3081536276234225,27.532597,90.0,90.0,89.99152738057239,1051.7098217379305,
0.5800999999999998,2dm-5361,mp-540924,mp-540924,top-down,NbTeI3,I3 Nb1 Te1,ABC3,I-Nb-Te,3,mp-540924_top-down-relax,13,P2/c,I|Nb|Te,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.5800999999999998,-2.087,-2.6671,False,False,-80.26869551,-4.0134347755,-66.55013433,-3.3275067165000003,-4.0134347755,-3.3275067165000003,-0.0,-0.0,0.09288460899999995,0,False,7.193396122650023,13.69136767598372,25.90754875,90.0,90.0,99.71056552291708,2515.0100342820892,
2.5777,2dm-5362,mp-769647,mp-769647,top-down,VOF,F1 O1 V1,ABC,F-O-V,3,mp-769647_top-down-relax,164,P-3m1,F|O|V,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.5777,-1.492,-4.0697,False,False,-42.74913117,-7.124855194999999,-35.67070451,-5.945117418333333,-7.124855194999999,-5.945117418333333,4.0056987,4.0056987,0.07180881166666708,0.0739582383333337,True,3.31457126,3.314571192248568,25.44278999,90.0,90.0,59.99999048786749,242.07505271009424,
1.1886999999999999,2dm-5363,mp-753722,mp-753722,top-down,LiCuS2,Cu1 Li1 S2,ABC2,Cu-Li-S,3,mp-753722_top-down-relax,10,P2/m,Cu|Li|S,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.1886999999999999,-3.5069,-4.6956,False,False,-15.68968267,-3.9224206675,-11.41774355,-2.8544358875,-3.9224206675,-2.8544358875,0.0,0.0,,0.23327885604166632,False,3.376108850271013,5.3874709468557995,21.581057,90.0,90.0,89.61349662680448,392.522188837115,
0.7361000000000004,2dm-5364,mvc-1220,mvc-1220,top-down,Bi3Se2ClO8,Bi3 Cl1 O8 Se2,AB2C3D8,Bi-Cl-O-Se,4,mvc-1220_top-down-relax,59,Pmmn,Bi|Cl|O|Se,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.7361000000000004,-3.5195,-4.2556,True,False,-143.07230626,-5.109725223571429,-120.94578719,-4.319492399642857,-5.109725223571429,-4.319492399642857,-0.0,-0.0,,0.2845310430357122,False,7.43720808,10.63083591,27.089933,90.0,90.0,90.0,2141.831384844102,
0.9825000000000004,2dm-5365,mp-675163,mp-675163,top-down,Mn(CuCl2)2,Cl4 Cu2 Mn1,AB2C4,Cl-Cu-Mn,3,mp-675163_top-down-relax,25,Pmm2,Cl|Cu|Mn,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.9825000000000004,-2.5544,-3.5369,False,False,-29.16951527,-4.16707361,-18.24795398,-2.6068505685714283,-4.16707361,-2.6068505685714283,5.0088422,5.0088422,0.13857200857142882,0.04600869285714371,False,3.69907896,7.86161832,22.051601,90.0,90.0,90.0,641.2770278411466,
1.8012000000000001,2dm-5366,mp-780260,mp-780260,top-down,TiGeO3,Ge1 O3 Ti1,ABC3,Ge-O-Ti,3,mp-780260_top-down-relax,147,P-3,Ge|O|Ti,147,P-3,-3,trigonal,spglib,-P 3,1.8012000000000001,-1.8518,-3.653,False,False,-77.47393768,-7.747393768,-66.45933866,-6.645933866,-7.747393768,-6.645933866,0.0,0.0,0.028430344999999413,0.03601182199999897,False,5.0217654000000005,5.021765250083347,24.05973603,90.0,90.0,60.0000055127446,525.4535629306514,
3.5577,2dm-5367,mp-758492,mp-758492,top-down,LiSb3(PO5)2,Li1 O10 P2 Sb3,AB2C3D10,Li-O-P-Sb,4,mp-758492_top-down-relax,1,P1,Li|O|P|Sb,1,P1,1,triclinic,spglib,P 1,3.5577,-0.258,-3.8157,False,False,-102.92848111,-6.433030069375,-94.98719511,-5.936699694375,-6.433030069375,-5.936699694375,-0.0,-0.0,,0.09414473479166574,False,6.6762495646966595,7.277651554840627,19.49166222195301,104.69519360054474,95.5240106995691,62.96313486867493,815.7576929420935,
0.03189999999999982,2dm-5368,mp-557500,mp-557500,top-down,LiNi(PS3)2,Li1 Ni1 P2 S6,ABC2D6,Li-Ni-P-S,4,mp-557500_top-down-relax,149,P312,Li|Ni|P|S,149,P312,32,trigonal,spglib,P 3 2,0.03189999999999982,-2.8405,-2.8724,False,True,-47.13720974,-4.713720974,-42.94795636,-4.294795636,-4.713720974,-4.294795636,0.9994021,0.9994021,0.0635053679999995,0.03651432177083258,False,5.804050814530901,5.874031249487402,23.136283281581377,90.2591709971479,90.52459727316258,60.39331998866084,685.7741866711511,
0.6183999999999994,2dm-5369,mvc-6083,mvc-6083,top-down,BiF5,Bi1 F5,AB5,Bi-F,2,mvc-6083_top-down-relax,51,Pmma,Bi|F,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.6183999999999994,-7.3329,-7.9513,False,False,-46.27887632,-3.8565730266666667,-33.20353293,-2.7669610775,-3.8565730266666667,-2.7669610775,-0.0,-0.0,0.03555398750000016,0.12405184833333349,False,3.80282004,8.92156055,23.90326448,90.0,90.0,90.0,810.9681873222679,
1.0563,2dm-5370,mp-602,mp-602,top-down,Te2Mo,Mo1 Te2,AB2,Mo-Te,2,mp-602_top-down-relax,187,P-6m2,Mo|Te,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,1.0563,-0.3546,-1.4109,True,False,-17.94318426,-5.98106142,-14.97283228,-4.990944093333334,-5.98106142,-4.990944093333334,0.0,0.0,0.0891057033333329,0.003838932499999892,False,3.56785055,3.5678501821399955,23.619353,90.0,90.0,119.99999404632528,260.3825756414003,
2.0792,2dm-5371,mp-625557,mp-625557,top-down,Cd(HO)2,Cd1 H2 O2,AB2C2,Cd-H-O,3,mp-625557_top-down-relax,156,P3m1,Cd|H|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.0792,-2.6883,-4.7675,False,False,-21.84300057,-4.368600114,-18.47136999,-3.694273998,-4.368600114,-3.694273998,-0.0,-0.0,0.06381719000000041,0.1966425049999998,False,3.81571834,3.815718978066257,22.867768,90.0,90.0,120.0000029643371,288.3414564344488,
3.9569,2dm-5372,mp-759141,mp-759141,top-down,LiBi(PO3)4,Bi1 Li1 O12 P4,ABC4D12,Bi-Li-O-P,4,mp-759141_top-down-relax,1,P1,Bi|Li|O|P,1,P1,1,triclinic,spglib,P 1,3.9569,-2.3738,-6.3307,False,False,-122.30287373,-6.794604096111112,-112.63418048,-6.257454471111111,-6.794604096111112,-6.257454471111111,-0.0,-0.0,,0.13452203333333124,False,7.180326408385739,6.757457702797814,25.809064,90.0,90.0,91.57229685824394,1251.8037102718688,
1.4855,2dm-5373,mp-762679,mp-762679,top-down,V(TeO3)4,O12 Te4 V1,AB4C12,O-Te-V,3,mp-762679_top-down-relax,1,P1,O|Te|V,1,P1,1,triclinic,spglib,P 1,1.4855,-2.2842,-3.7697,False,False,-95.98769902,-5.646335236470588,-84.98581585,-4.999165638235294,-5.646335236470588,-4.999165638235294,0.9991143,0.9991143,0.1364678841176472,0.14561429595588127,True,5.094578413442735,8.992309678679039,24.282234,90.0,90.0,88.76959093995183,1112.1618613549315,
2.1315,2dm-5374,mvc-667,mvc-667,top-down,Te(WO4)2,O8 Te1 W2,AB2C8,O-Te-W,3,mvc-667_top-down-relax,1,P1,O|Te|W,1,P1,1,triclinic,spglib,P 1,2.1315,-3.7516,-5.8831,False,False,-74.0394036,-6.730854872727273,-65.69738308,-5.9724893709090905,-6.730854872727273,-5.9724893709090905,-0.0,-0.0,0.1142805745454547,0.19868806784090864,True,5.075695901915473,5.831549304884723,25.287978,90.0,90.0,104.00029329538208,726.2685123825194,
0.0,2dm-5375,mp-3208,mp-3208,top-down,ZrGeTe,Ge1 Te1 Zr1,ABC,Ge-Te-Zr,3,mp-3208_top-down-relax,129,P4/nmm,Ge|Te|Zr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-37.27336987,-6.212228311666667,-28.06877752,-4.678129586666667,-6.212228311666667,-4.678129586666667,-4.87e-05,-4.87e-05,0.07144094000000045,0,False,3.78036382,3.78036382,26.789383,90.0,90.0,90.0,382.85110724389875,
0.6005000000000003,2dm-5376,mp-765268,mp-765268,top-down,Mn2F7,F7 Mn2,A2B7,F-Mn,2,mp-765268_top-down-relax,4,P2_1,F|Mn,4,P2_1,2,monoclinic,spglib,P 2yb,0.6005000000000003,-5.9105,-6.511,True,False,-191.48517965,-5.319032768055555,-146.23482173,-4.062078381388889,-5.319032768055555,-4.062078381388889,28.0340593,28.0340593,0.010858356388888879,0.0201836825462971,True,5.03905482,7.26119598,31.216642,90.0,90.0,90.0,1142.203339115995,
0.4962,2dm-5377,mp-630773,mp-630773,top-down,CdInGaS4,Cd1 Ga1 In1 S4,ABCD4,Cd-Ga-In-S,4,mp-630773_top-down-relax,156,P3m1,Cd|Ga|In|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.4962,-1.3106,-1.8068,False,False,-27.12884255,-3.875548935714286,-20.10220687,-2.8717438385714287,-3.875548935714286,-2.8717438385714287,-0.0,-0.0,0.03549926857142838,0.08215499392856973,False,3.89140155,3.891401103356596,29.63090823,90.0,90.0,120.00000388180044,388.58642378571335,
0.0,2dm-5378,mp-557030,mp-557030,top-down,NaW2(Br3O)2,Br6 Na1 O2 W2,AB2C2D6,Br-Na-O-W,4,mp-557030_top-down-relax,10,P2/m,Br|Na|O|W,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-48.04542297,-4.367765724545454,-39.79149364,-3.617408512727273,-4.367765724545454,-3.617408512727273,2.9987731,2.9987731,0.0750195036363639,0.08152694018939588,True,3.86564619,11.12563756,23.697105,90.0,90.0,90.0,1019.1598416310984,
1.4801000000000002,2dm-5379,mp-765939,mp-765939,top-down,MnF3,F3 Mn1,AB3,F-Mn,2,mp-765939_top-down-relax,12,C2/m,F|Mn,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.4801000000000002,-5.6921,-7.1722,False,False,-44.99904263,-5.62488032875,-34.16500514,-4.2706256425,-5.62488032875,-4.2706256425,8.0003795,8.0003795,0.03956305500000035,0.09153114666666706,True,5.197631864228248,5.197631730785372,21.91529652510163,90.02311942539362,90.02311943157217,115.91972235802027,532.4939633876232,
3.7237999999999998,2dm-5380,mp-768909,mp-768909,top-down,Sr(IO3)2,I2 O6 Sr1,AB2C6,I-O-Sr,3,mp-768909_top-down-relax,4,P2_1,I|O|Sr,4,P2_1,2,monoclinic,spglib,P 2yb,3.7237999999999998,-0.6051,-4.3289,True,,,,-76.39922003,-4.244401112777777,,-4.244401112777777,-0.0,-0.0,0.10241307527777899,,False,6.11799222,6.09602972,27.660731,90.0,90.0,90.0,1031.6197529628314,
3.7203,2dm-5381,mp-626720,mp-626720,top-down,BaH4O3,Ba1 H4 O3,AB3C4,Ba-H-O,3,mp-626720_top-down-relax,26,Pmc2_1,Ba|H|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,3.7203,0.1651,-3.5552,True,False,-84.18334743,-5.261459214375,-79.39117798,-4.96194862375,-5.261459214375,-4.96194862375,0.0,0.0,0.05556649125000046,0.04801132687499976,False,3.88892679,5.68510291,26.505645,90.0,90.0,90.0,586.0119537982229,
4.3315,2dm-5382,mp-556145,mp-556145,top-down,NaAsO2,As1 Na1 O2,ABC2,As-Na-O,3,mp-556145_top-down-relax,29,Pca2_1,As|Na|O,29,Pca2_1,mm2,orthorhombic,spglib,P 2c -2ac,4.3315,0.5404,-3.7911,False,False,-87.73320371,-5.483325231875,-75.58239039,-4.723899399375,-5.483325231875,-4.723899399375,-0.0,-0.0,0.037105625312499946,0.004025123125000363,False,5.07021254,6.709333,25.09520931,90.0,90.0,90.0,853.6824137545628,
0.5759999999999996,2dm-5383,mp-29300,mp-29300,top-down,Ga2CuCl8,Cl8 Cu1 Ga2,AB2C8,Cl-Cu-Ga,3,mp-29300_top-down-relax,14,P2_1/c,Cl|Cu|Ga,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.5759999999999996,-4.8878,-5.4638,False,False,-70.33978368,-3.1972628945454544,-48.03697885,-2.1834990386363633,-3.1972628945454544,-2.1834990386363633,2.0007369,2.0007369,,0.0059762945454546745,False,7.17435789,12.15240345,24.866331,90.0,90.0,90.0,2167.9882651422668,
3.5221000000000005,2dm-5384,mp-7784,mp-7784,top-down,SbAsO4,As1 O4 Sb1,ABC4,As-O-Sb,3,mp-7784_top-down-relax,11,P2_1/m,As|O|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.5221000000000005,-1.2205,-4.7426,False,False,-72.08741766,-6.007284805,-65.73267291,-5.4777227425,-6.007284805,-5.4777227425,-0.0,-0.0,0.09344694333333337,0.03409176097221511,False,4.80533176,7.07743945,23.390266,90.0,90.0,90.0,795.4899549709188,
2.02,2dm-5385,mp-555212,mp-555212,top-down,Ba2InBrO3,Ba2 Br1 In1 O3,ABC2D3,Ba-Br-In-O,4,mp-555212_top-down-relax,129,P4/nmm,Ba|Br|In|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.02,-0.0258,-2.0458,False,False,-76.73767554,-5.481262538571428,-65.32305802,-4.665932715714286,-5.481262538571428,-4.665932715714286,-0.0,-0.0,0.036539291428571374,0,False,4.27111991,4.27111991,33.350436,90.0,90.0,90.0,608.3941709895715,
2.8777000000000004,2dm-5386,mp-697676,mp-697676,top-down,H2Pb4SO8,H2 O8 Pb4 S1,AB2C4D8,H-O-Pb-S,4,mp-697676_top-down-relax,2,P-1,H|O|Pb|S,2,P-1,-1,triclinic,spglib,-P 1,2.8777000000000004,0.2324,-2.6453,False,False,-167.77310536,-5.592436845333333,-143.18777618,-4.772925872666666,-5.592436845333333,-4.772925872666666,-0.0,-0.0,0.048137221333333535,0.024635617166672397,False,6.253927490266897,7.5298798789571135,28.06554952031565,90.20939175662564,90.87242922479687,87.63691757893777,1320.3607903823422,
2.0127,2dm-5387,mp-559760,mp-559760,top-down,ScIO,I1 O1 Sc1,ABC,I-O-Sc,3,mp-559760_top-down-relax,11,P2_1/m,I|O|Sc,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.0127,-0.306,-2.3187,False,False,-81.7916802,-6.81597335,-71.33883333,-5.9449027775,-6.81597335,-5.9449027775,0.0,0.0,0.03876393166666592,0,False,3.8712192324373063,7.2283797052103615,26.363985086601662,89.98886367404829,89.99853618686417,90.00091356123251,737.7339561849116,
4.9096,2dm-5388,mp-557163,mp-557163,top-down,TaPbF7,F7 Pb1 Ta1,ABC7,F-Pb-Ta,3,mp-557163_top-down-relax,6,Pm,F|Pb|Ta,6,Pm,m,monoclinic,spglib,P -2y,4.9096,-2.3452,-7.2548,True,False,-54.89416999,-6.099352221111111,-44.71185977,-4.967984418888888,-6.099352221111111,-4.967984418888888,-0.0,-0.0,,0.03307281777777682,False,5.014087684600278,6.51253727014528,23.263153,90.0,90.0,94.35942411764393,757.4472893624353,
0.5844,2dm-5389,mp-763849,mp-763849,top-down,Li(FeO2)3,Fe3 Li1 O6,AB3C6,Fe-Li-O,3,mp-763849_top-down-relax,157,P31m,Fe|Li|O,157,P31m,3m,trigonal,spglib,P 3 -2,0.5844,-3.7792,-4.3636,False,False,-60.08494118,-6.008494118,-47.62178423,-4.762178423,-6.008494118,-4.762178423,12.997698,12.997698,,0.2141198368749997,True,5.1369493793051975,5.1364003840036165,23.601948,90.0,90.0,120.00119449195074,539.3086788539522,
1.8875000000000002,2dm-5390,mp-630528,mp-630528,top-down,InS,In1 S1,AB,In-S,2,mp-630528_top-down-relax,14,P2_1/c,In|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.8875000000000002,-1.8718,-3.7593,False,False,-28.73495578,-3.5918694725,-18.66944359,-2.33368044875,-3.5918694725,-2.33368044875,-0.0,-0.0,,0.34370259625000044,False,6.098882496063565,10.4882542,19.368291149756693,90.0,90.2831732654322,90.0,1238.909181638769,
1.4009,2dm-5391,mvc-10485,mvc-10485,top-down,ZnBi4O9,Bi4 O9 Zn1,AB4C9,Bi-O-Zn,3,mvc-10485_top-down-relax,13,P2/c,Bi|O|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,1.4009,-3.2066,-4.6075,False,False,-148.53662472,-5.304879454285714,-119.91344722,-4.282623115,-5.304879454285714,-4.282623115,-0.0,-0.0,0.18041934892857192,0.14100029964285632,False,7.945260325914362,8.861555847573902,24.306683322777122,90.038797520255,90.02773258989733,83.14373542368321,1699.130649497913,
2.5046,2dm-5392,mvc-740,mvc-740,top-down,Ta(WO4)2,O8 Ta1 W2,AB2C8,O-Ta-W,3,mvc-740_top-down-relax,1,P1,O|Ta|W,1,P1,1,triclinic,spglib,P 1,2.5046,-3.2149,-5.7195,False,False,-88.72783048,-8.066166407272727,-79.46630758,-7.224209780000001,-8.066166407272727,-7.224209780000001,0.999211,0.999211,0.0518781845454539,0.19274653435314804,True,4.976792470915534,5.274202995432215,25.575187,90.0,90.0,103.95592483498172,651.4970728215341,
0.5297999999999998,2dm-5393,mp-672966,mp-672966,top-down,LiCu(PO3)4,Cu1 Li1 O12 P4,ABC4D12,Cu-Li-O-P,4,mp-672966_top-down-relax,1,P1,Cu|Li|O|P,1,P1,1,triclinic,spglib,P 1,0.5297999999999998,-4.4172,-4.947,False,False,-119.08479169,-6.615821760555556,-108.24337499,-6.013520832777778,-6.615821760555556,-6.013520832777778,0.0,0.0,0.11250126833333329,0.10074992519675874,False,5.046538937696612,6.954438423847814,26.327185,90.0,90.0,109.27173854302755,872.1988095007093,
1.5430000000000001,2dm-5394,mvc-479,mvc-479,top-down,Nb2MoO8,Mo1 Nb2 O8,AB2C8,Mo-Nb-O,3,mvc-479_top-down-relax,13,P2/c,Mo|Nb|O,13,P2/c,2/m,monoclinic,spglib,-P 2yc,1.5430000000000001,-3.8141,-5.3571,False,False,-177.67372282,-8.07607831,-159.03281584,-7.228764356363637,-8.07607831,-7.228764356363637,-0.0,-0.0,0.03107957999999922,0,True,5.091040287187241,6.006812780080378,27.562789,90.0,90.0,89.99227059054151,842.8955992609202,
0.29120000000000035,2dm-5395,mp-866894,mp-866894,top-down,CaSnS3,Ca1 S3 Sn1,ABC3,Ca-S-Sn,3,mp-866894_top-down-relax,25,Pmm2,Ca|S|Sn,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.29120000000000035,-3.4271,-3.7183,False,False,-20.37161855,-4.07432371,-16.38390728,-3.2767814559999997,-4.07432371,-3.2767814559999997,2.0197114,2.0197114,0.3132750020000006,0.6957971777499994,False,4.19282637,7.26463902,21.74581,90.0,90.0,90.0,662.3636738615,
0.0,2dm-5396,mp-643430,mp-643430,top-down,Al2S3,Al2 S3,A2B3,Al-S,2,mp-643430_top-down-relax,1,P1,Al|S,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-135.24707329,-4.508235776333334,-130.47629898,-4.349209966,-4.508235776333334,-4.349209966,0.2663112,0.2663112,-0.022731580333333667,0.5276871549999997,False,6.066092540431045,7.465179635416192,34.11714179176342,83.96418497237633,94.24631559942681,105.76887000636688,1476.9205384018276,
2.9808000000000003,2dm-5397,mp-771222,mp-771222,top-down,Hg2W2O7,Hg2 O7 W2,A2B2C7,Hg-O-W,3,mp-771222_top-down-relax,2,P-1,Hg|O|W,2,P-1,-1,triclinic,spglib,-P 1,2.9808000000000003,-2.1811,-5.1619,True,False,-131.40013804,-5.972733547272727,-110.05866326,-5.002666511818182,-5.972733547272727,-5.002666511818182,0.0,0.0,0.07392708272727244,0.060234055454542634,True,5.2286232361819485,9.883271692535141,24.77333802369441,89.85617139198392,89.7233163556875,78.28445120114415,1253.4993566186986,
1.2373000000000003,2dm-5398,mvc-14580,mvc-14580,top-down,SbO2,O2 Sb1,AB2,O-Sb,2,mvc-14580_top-down-relax,11,P2_1/m,O|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.2373000000000003,-3.1086,-4.3459,False,False,-70.84614816,-5.90384568,-64.10936634,-5.342447194999999,-5.90384568,-5.342447194999999,-0.0,-0.0,0.03456122166666731,0.1486883300000006,False,3.2214948869435314,10.713424130992397,24.52445240266452,91.48615159261456,89.83012835129554,90.02573474590734,846.1298442700662,
1.7199,2dm-5399,mp-555269,mp-555269,top-down,Ag3SbS3,Ag3 S3 Sb1,AB3C3,Ag-S-Sb,3,mp-555269_top-down-relax,7,Pc,Ag|S|Sb,7,Pc,m,monoclinic,spglib,P -2yc,1.7199,-0.7729,-2.4928,False,False,-51.41977314,-3.6728409385714285,-36.92643283,-2.6376023450000003,-3.6728409385714285,-2.6376023450000003,0.0,0.0,0.10685046857142799,0.03480677214285777,False,6.314890169204924,6.627963685555136,26.34513,90.0,90.0,115.95022999401776,991.4943622685298,
1.2496,2dm-5400,mp-771699,mp-771699,top-down,Sb2O5,O5 Sb2,A2B5,O-Sb,2,mp-771699_top-down-relax,14,P2_1/c,O|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.2496,-3.7718,-5.0214,True,False,-159.49043781,-5.696087064642858,-143.50343536,-5.1251226914285715,-5.696087064642858,-5.1251226914285715,0.0,0.0,,0.27261247678571365,False,5.04589576,9.09808715,29.107731,90.0,90.0,90.0,1336.277696535161,
2.9047,2dm-5401,mp-556216,mp-556216,top-down,HIO3,H1 I1 O3,ABC3,H-I-O,3,mp-556216_top-down-relax,29,Pca2_1,H|I|O,29,Pca2_1,mm2,orthorhombic,spglib,P 2c -2ac,2.9047,-1.2713,-4.176,False,False,-88.00255414,-4.400127707,-80.20151263,-4.0100756314999995,-4.400127707,-4.0100756314999995,-0.0,-0.0,,0.048896946499999316,False,5.53748868,5.92101946,27.580351,90.0,90.0,90.0,904.2929161284319,
2.5913,2dm-5402,mp-754038,mp-754038,top-down,YIO,I1 O1 Y1,ABC,I-O-Y,3,mp-754038_top-down-relax,164,P-3m1,I|O|Y,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.5913,0.4011,-2.1902,True,False,-41.75353009,-6.958921681666666,-37.40338967,-6.233898278333334,-6.958921681666666,-6.233898278333334,-0.0,-0.0,0.0396809316666662,0.06151111500000095,False,3.92217864,3.9221792397060846,27.209693,90.0,90.0,59.99999679259389,362.50088088645083,
2.7557,2dm-5403,mp-777198,mp-777198,top-down,LiFe2OF5,F5 Fe2 Li1 O1,ABC2D5,F-Fe-Li-O,4,mp-777198_top-down-relax,8,Cm,F|Fe|Li|O,8,Cm,m,monoclinic,spglib,C -2y,2.7557,-3.5796,-6.3353,False,False,-48.00358155,-5.333731283333333,-36.38424957,-4.042694396666667,-5.333731283333333,-4.042694396666667,10.0267902,10.0267902,0.10065419518518492,0.12250823290123414,True,5.297652892437578,5.233782851189526,23.307747,90.0,90.0,119.60830943377862,561.8634249648957,
0.0,2dm-5404,mp-616672,mp-616672,top-down,Ga2Fe2S5,Fe2 Ga2 S5,A2B2C5,Fe-Ga-S,3,mp-616672_top-down-relax,187,P-6m2,Fe|Ga|S,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-47.59114512,-5.287905013333333,-37.03033451,-4.114481612222223,-5.287905013333333,-4.114481612222223,7.1894018,7.1894018,0.02602331166666616,0.1558209661111123,False,3.591073414852126,3.591099078831517,32.10405104537469,90.08097163873987,90.10641475542495,60.03717324380728,358.67729032339474,
0.6362999999999999,2dm-5405,mp-570961,mp-570961,top-down,CdBiSe2I,Bi1 Cd1 I1 Se2,ABCD2,Bi-Cd-I-Se,4,mp-570961_top-down-relax,10,P2/m,Bi|Cd|I|Se,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.6362999999999999,-2.2313,-2.8676,False,False,-29.87287652,-2.987287652,-19.69680218,-1.969680218,-2.987287652,-1.969680218,-0.0,-0.0,0.24726620300000035,0.1828013386666676,False,4.09048495,11.0119558,25.971922,90.0,90.0,90.0,1169.8854740632576,
1.8573000000000002,2dm-5406,mp-554384,mp-554384,top-down,NaSb(PS3)2,Na1 P2 S6 Sb1,ABC2D6,Na-P-S-Sb,4,mp-554384_top-down-relax,14,P2_1/c,Na|P|S|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.8573000000000002,-0.5102,-2.3675,False,False,-180.43472908,-4.5108682270000005,-170.28772049,-4.25719301225,-4.5108682270000005,-4.25719301225,0.0,0.0,,0.021933301647135472,False,7.27189616,11.45021662,29.418513,90.0,90.0,90.0,2449.5261973305173,
0.0031000000000001027,2dm-5407,mp-32554,mp-32554,top-down,Ta2I5,I5 Ta2,A2B5,I-Ta,2,mp-32554_top-down-relax,8,Cm,I|Ta,8,Cm,m,monoclinic,spglib,C -2y,0.0031000000000001027,-1.9061,-1.9092,False,True,-31.56005267,-4.508578952857143,-26.18614319,-3.7408775985714287,-4.508578952857143,-3.7408775985714287,1.0125276,1.0125276,0.0293907528571431,0.44011682113839257,False,6.414990871101737,6.422542260326842,24.894354,90.0,90.0,72.37149511125736,977.496154429733,
1.6819000000000002,2dm-5408,mp-561643,mp-561643,top-down,Co2TeCl2O3,Cl2 Co2 O3 Te1,AB2C2D3,Cl-Co-O-Te,4,mp-561643_top-down-relax,11,P2_1/m,Cl|Co|O|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.6819000000000002,-2.4872,-4.1691,False,False,-78.97376636,-4.9358603975,-65.94540054,-4.12158753375,-4.9358603975,-4.12158753375,12.0042828,12.0042828,0.10529477937500076,0,True,5.012394911733057,6.5450987196881005,29.15562451586464,90.05376588628612,90.9364096828396,89.99341420865915,956.3693134032975,
1.904,2dm-5409,mvc-8407,mvc-8407,top-down,ZnGe2WO6,Ge2 O6 W1 Zn1,ABC2D6,Ge-O-W-Zn,4,mvc-8407_top-down-relax,14,P2_1/c,Ge|O|W|Zn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.904,-0.9488,-2.8528,False,False,-251.61876871,-6.29046921775,-205.43316529,-5.1358291322500005,-6.29046921775,-5.1358291322500005,8.0227629,8.0227629,,0.10230703433333765,True,5.51251256,8.71809229,30.161196,90.0,90.0,90.0,1449.5046504331076,
1.045,2dm-5410,mp-676250,mp-676250,top-down,Bi2Te4Pb,Bi2 Pb1 Te4,AB2C4,Bi-Pb-Te,3,mp-676250_top-down-relax,164,P-3m1,Bi|Pb|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.045,0.1994,-0.8456,False,False,-26.00032366,-3.7143319514285715,-18.77900099,-2.6827144271428573,-3.7143319514285715,-2.6827144271428573,0.0,0.0,0.05882350428571392,0.006910612857135678,False,4.46615517,4.466155082032208,31.417273,90.0,90.0,59.99999927437619,542.7086224913459,
3.4210000000000003,2dm-5411,mp-559065,mp-559065,top-down,NaI3O8,I3 Na1 O8,AB3C8,I-Na-O,3,mp-559065_top-down-relax,81,P-4,I|Na|O,81,P-4,-4,tetragonal,spglib,P -4,3.4210000000000003,-1.0343,-4.4553,False,False,-101.90151373,-4.245896405416667,-86.41050302,-3.600437625833333,-4.245896405416667,-3.600437625833333,0.0,0.0,0.1802169479166671,0.07283757333333263,False,8.17057004,8.17057004,24.573457,90.0,90.0,90.0,1640.4801202573547,
0.8960999999999997,2dm-5412,mvc-3524,mvc-3524,top-down,YVF5,F5 V1 Y1,ABC5,F-V-Y,3,mvc-3524_top-down-relax,47,Pmmm,F|V|Y,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.8960999999999997,-5.588,-6.4841,False,False,-42.70681293,-6.100973275714286,-33.9920753,-4.856010757142857,-6.100973275714286,-4.856010757142857,2.9986192,2.9986192,0.6409212957142856,0.7238055632142855,True,4.45407073,8.3910252,24.456606,90.0,90.0,90.0,914.0465666899923,
2.3479000000000005,2dm-5413,mp-853141,mp-853141,top-down,Li3V4O11F,F1 Li3 O11 V4,AB3C4D11,F-Li-O-V,4,mp-853141_top-down-relax,1,P1,F|Li|O|V,1,P1,1,triclinic,spglib,P 1,2.3479000000000005,-2.1935,-4.5414,True,False,-128.2172851,-6.748278163157894,-111.55002516,-5.871053955789474,-6.748278163157894,-5.871053955789474,1.56e-05,1.56e-05,,0.10904199947368554,True,4.971572462547121,4.976731185016648,28.262877,90.0,90.0,117.25266049305205,621.6616452991327,
1.0625,2dm-5414,mp-754598,mp-754598,top-down,Hg3SeO6,Hg3 O6 Se1,AB3C6,Hg-O-Se,3,mp-754598_top-down-relax,1,P1,Hg|O|Se,1,P1,1,triclinic,spglib,P 1,1.0625,-4.3444,-5.4069,False,False,-38.21443541,-3.821443541,-28.59744062,-2.859744062,-3.821443541,-2.859744062,0.0,0.0,0.1735305789999999,0.03415343212500055,False,7.152449791372211,7.143583686863094,22.212454,90.0,90.0,120.3647522582777,979.242202022368,
0.0,2dm-5415,mp-759939,mp-759939,top-down,AgGeO3,Ag1 Ge1 O3,ABC3,Ag-Ge-O,3,mp-759939_top-down-relax,51,Pmma,Ag|Ge|O,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-51.25341584,-5.125341584,-39.05202178,-3.9052021779999997,-5.125341584,-3.9052021779999997,-0.0142269,-0.0142269,,0.34376278000000227,False,2.91866593,7.68044608,25.556162,90.0,90.0,90.0,572.8836999240715,
3.5734999999999997,2dm-5416,mp-641365,mp-641365,top-down,PbWO4,O4 Pb1 W1,ABC4,O-Pb-W,3,mp-641365_top-down-relax,13,P2/c,O|Pb|W,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.5734999999999997,-0.063,-3.6365,False,False,-82.51855293,-6.8765460775,-70.9694781,-5.914123175,-6.8765460775,-5.914123175,-0.0,-0.0,,0.056672432500002756,True,5.08337081085389,5.216602909865542,24.40455536574267,89.91817998511294,89.91736708708804,85.48387949697572,645.1477006817316,
1.8489999999999998,2dm-5417,mp-754329,mp-754329,top-down,CdSnO3,Cd1 O3 Sn1,ABC3,Cd-O-Sn,3,mp-754329_top-down-relax,162,P-31m,Cd|O|Sn,162,P-31m,-3m,trigonal,spglib,-P 3 2,1.8489999999999998,-2.2491,-4.0981,False,False,-52.31792871,-5.231792871,-40.08635298,-4.008635298,-5.231792871,-4.008635298,0.0,0.0,,0.1453309214999976,False,5.605154980000002,5.605155351247487,22.11745168,90.0,90.0,60.000002221468925,601.784513948772,
2.1649000000000003,2dm-5418,mp-566031,mp-566031,top-down,TlMo2Cl7O2,Cl7 Mo2 O2 Tl1,AB2C2D7,Cl-Mo-O-Tl,4,mp-566031_top-down-relax,2,P-1,Cl|Mo|O|Tl,2,P-1,-1,triclinic,spglib,-P 1,2.1649000000000003,-2.6459,-4.8108,False,False,-103.1153653,-4.296473554166666,-83.99967118,-3.499986299166667,-4.296473554166666,-3.499986299166667,4.0001123,4.0001123,,0.04171318170238347,True,9.591958728895603,9.998750045056536,25.14512405365951,89.2779406633983,89.6186285727279,104.64999008868412,2332.8982909311158,
2.319,2dm-5419,mp-4530,mp-4530,top-down,Cd2SiO4,Cd2 O4 Si1,AB2C4,Cd-O-Si,3,mp-4530_top-down-relax,21,C222,Cd|O|Si,21,C222,222,orthorhombic,spglib,C 2 2,2.319,-3.0321,-5.3511,False,False,-36.93086188,-5.275837411428571,-29.55423122,-4.2220330314285714,-5.275837411428571,-4.2220330314285714,0.0,0.0,0.5956000892857141,0.417388518928572,False,6.33785909,6.367382756814043,22.42256199,90.0,90.0,119.84673719121835,784.8525009214828,
0.5116999999999998,2dm-5420,mp-997539,mp-997539,top-down,Li(CoO2)3,Co3 Li1 O6,AB3C6,Co-Li-O,3,mp-997539_top-down-relax,1,P1,Co|Li|O,1,P1,1,triclinic,spglib,P 1,0.5116999999999998,-3.5151,-4.0268,False,False,-54.86394772,-5.486394772,-45.37383716,-4.537383716,-5.486394772,-4.537383716,5.9979256,5.9979256,0.24089828349999998,0.24884435099998825,True,4.94306083511374,5.000601748838703,22.4947349473604,90.31956390742481,91.6232258197575,118.47359332207796,488.4605335892758,
0.0,2dm-5421,mp-755245,mp-755245,top-down,LiCuPO4,Cu1 Li1 O4 P1,ABCD4,Cu-Li-O-P,4,mp-755245_top-down-relax,51,Pmma,Cu|Li|O|P,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-84.13237618,-6.009455441428571,-71.41209225,-5.100863732142857,-6.009455441428571,-5.100863732142857,2.0235443,2.0235443,,0.2870991696428593,False,5.88073989,8.11941331,22.49984,90.0,90.0,90.0,1074.325909343826,
3.8742,2dm-5422,mp-768963,mp-768963,top-down,SrLaCl5,Cl5 La1 Sr1,ABC5,Cl-La-Sr,3,mp-768963_top-down-relax,11,P2_1/m,Cl|La|Sr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.8742,-1.3955,-5.2697,False,False,-64.91346859,-4.636676327857143,-57.25837875,-4.089884196428572,-4.636676327857143,-4.089884196428572,-0.0,-0.0,0.07912269214285672,0.07038025642857093,False,4.1874909,15.106207399145692,23.315231545803634,98.55906934535234,90.0,90.0,1458.4285545853004,
1.5008999999999997,2dm-5423,mp-6215,mp-6215,top-down,AgHgAsS3,Ag1 As1 Hg1 S3,ABCD3,Ag-As-Hg-S,4,mp-6215_top-down-relax,7,Pc,Ag|As|Hg|S,7,Pc,m,monoclinic,spglib,P -2yc,1.5008999999999997,-2.128,-3.6289,False,False,-41.11855101,-3.4265459175,-31.68426476,-2.6403553966666666,-3.4265459175,-2.6403553966666666,0.0,0.0,,0.056199421527780125,False,6.819805222081875,8.145837865123974,26.424381,90.0,90.0,116.1250738300685,1317.9807553419714,
0.7898000000000001,2dm-5424,mp-570590,mp-570590,top-down,CdBiSe2Br,Bi1 Br1 Cd1 Se2,ABCD2,Bi-Br-Cd-Se,4,mp-570590_top-down-relax,26,Pmc2_1,Bi|Br|Cd|Se,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.7898000000000001,-2.6153,-3.4051,False,False,-31.33101942,-3.133101942,-21.10040841,-2.110040841,-3.133101942,-2.110040841,-0.0,-0.0,0.2283185605,0.13684666899999964,False,3.97390708,11.9959411,25.913257,90.0,90.0,90.0,1235.3045326581178,
1.3039000000000005,2dm-5425,mvc-12009,mvc-12009,top-down,MgCr2F12,Cr2 F12 Mg1,AB2C12,Cr-F-Mg,3,mvc-12009_top-down-relax,2,P-1,Cr|F|Mg,2,P-1,-1,triclinic,spglib,-P 1,1.3039000000000005,-6.0367,-7.3406,False,False,-73.42518838,-4.895012558666666,-56.48202447,-3.765468298,-4.895012558666666,-3.765468298,2.0068308,2.0068308,0.02108135599999983,0.012014251999998393,True,5.007034681683711,5.248516254863418,25.887011596106582,90.29815696491386,89.55096246902232,61.66622720490853,598.7474283585036,
1.7261999999999995,2dm-5426,mp-850937,mp-850937,top-down,VF4,F4 V1,AB4,F-V,2,mp-850937_top-down-relax,14,P2_1/c,F|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.7261999999999995,-4.8776,-6.6038,True,False,-112.15737382,-5.607868691,-88.76953238,-4.438476619,-5.607868691,-4.438476619,4.0026296,4.0026296,0.03247852799999951,0.03009996000000026,True,4.95206683,7.42719281,25.662817,90.0,90.0,90.0,943.8772583959715,
1.0589999999999997,2dm-5427,mvc-5722,mvc-5722,top-down,Ca(BiO2)2,Bi2 Ca1 O4,AB2C4,Bi-Ca-O,3,mvc-5722_top-down-relax,26,Pmc2_1,Bi|Ca|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.0589999999999997,-1.6886,-2.7476,False,False,-80.50744071,-5.750531479285714,-66.82536907,-4.7732406478571425,-5.750531479285714,-4.7732406478571425,-0.0,-0.0,,0.22069365964285836,False,3.3467291,10.13960351,25.246384,90.0,90.0,90.0,856.7235725926595,
2.3876999999999997,2dm-5428,mp-974650,mp-974650,top-down,Re2S2O13,O13 Re2 S2,A2B2C13,O-Re-S,3,mp-974650_top-down-relax,32,Pba2,O|Re|S,32,Pba2,mm2,orthorhombic,spglib,P 2 -2ab,2.3876999999999997,-4.5063,-6.894,False,False,-239.91889535,-7.056438098529412,-215.8709436,-6.3491454,-7.056438098529412,-6.3491454,0.0,0.0,0.03501471882352902,0,False,8.37929748,9.70048333,24.503758,90.0,90.0,90.0,1991.744732684441,
2.1256000000000004,2dm-5429,mvc-2858,mvc-2858,top-down,Mg(SbO2)4,Mg1 O8 Sb4,AB4C8,Mg-O-Sb,3,mvc-2858_top-down-relax,6,Pm,Mg|O|Sb,6,Pm,m,monoclinic,spglib,P -2y,2.1256000000000004,-1.6175,-3.7431,False,False,-76.23723589,-5.86440276076923,-68.27966928,-5.252282252307692,-5.86440276076923,-5.252282252307692,-0.0,-0.0,0.11207004076923077,0.1784104680769225,False,3.2188496901285615,9.488931012154696,26.123329,90.0,90.0,90.0112599587162,797.8963856816629,
0.6661999999999999,2dm-5430,mp-763854,mp-763854,top-down,Mn3OF6,F6 Mn3 O1,AB3C6,F-Mn-O,3,mp-763854_top-down-relax,2,P-1,F|Mn|O,2,P-1,-1,triclinic,spglib,-P 1,0.6661999999999999,-5.1352,-5.8014,False,False,-123.06479422,-6.1532397109999994,-94.95238132,-4.747619066,-6.1532397109999994,-4.747619066,25.9991409,25.9991409,0.05784713499999938,0.09437798629167027,True,8.504232965188283,8.502105567602483,22.167867,90.0,90.0,59.45688006857294,1380.4263682542046,
0.0,2dm-5431,mvc-15100,mvc-15100,top-down,Sr2CoCu2O7,Co1 Cu2 O7 Sr2,AB2C2D7,Co-Cu-O-Sr,4,mvc-15100_top-down-relax,26,Pmc2_1,Co|Cu|O|Sr,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-132.99906142,-5.541627559166667,-105.00323495,-4.375134789583334,-5.541627559166667,-4.375134789583334,6.6363742,6.6363742,0.02458759749999917,0.08819166831250058,True,5.127810846523563,5.146013901656612,29.438741,90.0,90.0,89.99963784136098,776.823194695592,
0.0,2dm-5432,mp-675290,mp-675290,top-down,Nb9IrSe20,Ir1 Nb9 Se20,AB9C20,Ir-Nb-Se,3,mp-675290_top-down-relax,2,P-1,Ir|Nb|Se,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-191.94727728,-6.398242576,-167.47683592,-5.582561197333334,-6.398242576,-5.582561197333334,-6.7e-05,-6.7e-05,,0.04572905875000011,False,6.953930468371823,15.23905162262375,23.467587,90.0,90.0,83.30759270377665,2469.945407631128,
2.3593,2dm-5433,mvc-3351,mvc-3351,top-down,MgWF4,F4 Mg1 W1,ABC4,F-Mg-W,3,mvc-3351_top-down-relax,49,Pccm,F|Mg|W,49,Pccm,mmm,orthorhombic,spglib,-P 2 2c,2.3593,-2.149,-4.5083,False,False,-62.79094251,-5.2325785425,-48.39747019,-4.033122515833333,-5.2325785425,-4.033122515833333,8.0001879,8.0001879,,0.5223718658333336,True,4.79703831892382,11.029010726543065,21.623065,90.0,90.0,90.03254608314037,1144.0023866870106,
0.0,2dm-5434,mp-768952,mp-768952,top-down,Bi2B2O7,B2 Bi2 O7,A2B2C7,B-Bi-O,3,mp-768952_top-down-relax,2,P-1,B|Bi|O,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-144.29884301,-6.5590383186363646,-130.07780569,-5.912627531363636,-6.5590383186363646,-5.912627531363636,0.8919277,0.8919277,0.1865016163636355,0.15256754034090925,False,7.820617065855049,7.77502825505773,22.99443011889523,89.76365914997179,89.369267666133,105.9137301386637,1344.4850003397712,
0.7046999999999999,2dm-5435,mvc-2854,mvc-2854,top-down,Mg(BiO2)4,Bi4 Mg1 O8,AB4C8,Bi-Mg-O,3,mvc-2854_top-down-relax,1,P1,Bi|Mg|O,1,P1,1,triclinic,spglib,P 1,0.7046999999999999,-2.936,-3.6407,False,False,-71.93459305,-5.533430234615385,-58.88447803,-4.529575233076923,-5.533430234615385,-4.529575233076923,0.0,0.0,0.10896732153846234,0.20524092884615808,False,3.368316928863264,10.095441614087765,25.997002,90.0,90.0,89.89919058224434,884.0175049665461,
0.8841999999999999,2dm-5436,mp-568532,mp-568532,top-down,CuB2(CN)8,B2 C8 Cu1 N8,AB2C8D8,B-C-Cu-N,4,mp-568532_top-down-relax,12,C2/m,B|C|Cu|N,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.8841999999999999,-6.335,-7.2192,False,False,-150.99011051,-7.946847921578947,-146.27006948,-7.6984247094736835,-7.946847921578947,-7.6984247094736835,1.000019,1.000019,0.0778643463157902,0.5141188324063171,False,7.24908177,7.578700954398102,29.73709,90.0,90.0,118.57140701401988,1434.76385368219,
3.0591,2dm-5437,mp-555940,mp-555940,top-down,Dy2Te5O13,Dy2 O13 Te5,A2B5C13,Dy-O-Te,3,mp-555940_top-down-relax,2,P-1,Dy|O|Te,2,P-1,-1,triclinic,spglib,-P 1,3.0591,0.5125,-2.5466,False,False,-247.29293832,-6.182323458,-223.61948197,-5.59048704925,-6.182323458,-5.59048704925,0.0002411,0.0002411,,0.014915979062497975,False,7.011241766371927,8.599755883364589,31.016436,90.0,90.0,75.41362209929784,1809.8588193252854,
0.32399999999999984,2dm-5438,mp-753387,mp-753387,top-down,Li2Cu3F8,Cu3 F8 Li2,A2B3C8,Cu-F-Li,3,mp-753387_top-down-relax,2,P-1,Cu|F|Li,2,P-1,-1,triclinic,spglib,-P 1,0.32399999999999984,-4.5617,-4.8857,False,False,-55.43978742,-4.264599032307692,-37.06940343,-2.851492571538462,-4.264599032307692,-2.851492571538462,2.9996749,2.9996749,,0.08435224192308333,False,5.997965618964193,6.1739219386932875,24.173595,90.0,90.0,61.6505693830885,787.8119901351913,
0.0,2dm-5439,mvc-887,mvc-887,top-down,Sr2VCu2O7,Cu2 O7 Sr2 V1,AB2C2D7,Cu-O-Sr-V,4,mvc-887_top-down-relax,6,Pm,Cu|O|Sr|V,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,,-144.91893604,-6.038289001666667,-116.88591363,-4.87024640125,-6.038289001666667,-4.87024640125,0.0693483,0.0693483,-0.02300202166666665,0.26742396718749895,True,5.230875478747984,5.342423951342145,29.467049,90.0,90.0,90.26859444140065,823.4639738302749,
3.0104,2dm-5440,mp-616597,mp-616597,top-down,ReHgO4,Hg1 O4 Re1,ABC4,Hg-O-Re,3,mp-616597_top-down-relax,14,P2_1/c,Hg|O|Re,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.0104,-3.7449,-6.7553,False,False,-160.57090605,-6.69045441875,-135.41739221,-5.642391342083333,-6.69045441875,-5.642391342083333,-0.0,-0.0,0.11769058333333327,0,False,5.21673309,15.266881042218655,26.030599429082518,90.63827423198211,90.0,90.0,2073.0327315317795,
0.20540000000000003,2dm-5441,mvc-10751,mvc-10751,top-down,Sr2GaSb2O7,Ga1 O7 Sb2 Sr2,AB2C2D7,Ga-O-Sb-Sr,4,mvc-10751_top-down-relax,4,P2_1,Ga|O|Sb|Sr,4,P2_1,2,monoclinic,spglib,P 2yb,0.20540000000000003,-1.2522,-1.4576,False,False,-144.17782861,-6.007409525416667,-126.21310305,-5.25887929375,-6.007409525416667,-5.25887929375,2.0157612,2.0157612,0.0769569866666675,0.17329392332292048,False,5.857928516323999,6.0678098022100455,27.648805,90.0,90.0,90.0064810352743,982.7711290720727,
0.0,2dm-5442,mp-556485,mp-556485,top-down,ZnS,S1 Zn1,AB,S-Zn,2,mp-556485_top-down-relax,156,P3m1,S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,,-78.95207452,-3.2896697716666665,-50.84361965,-2.1184841520833335,-3.2896697716666665,-2.1184841520833335,0.8978968,0.8978968,0.013851928333333152,0.21925626333333303,False,3.81098495,3.810985145417114,76.550342,90.0,90.0,120.00000689705948,962.8357927393728,
2.0791999999999997,2dm-5443,mvc-10447,mvc-10447,top-down,MgV4O9,Mg1 O9 V4,AB4C9,Mg-O-V,3,mvc-10447_top-down-relax,85,P4/n,Mg|O|V,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,2.0791999999999997,-2.2773,-4.3565,True,False,-206.8767344,-7.3884548,-175.788948,-6.278176714285714,-7.3884548,-6.278176714285714,7.998521,7.998521,,0.1536618700000023,True,8.40203339,8.40203339,26.632185,90.0,90.0,90.0,1880.0768645088667,
0.08740000000000059,2dm-5444,mvc-5345,mvc-5345,top-down,BiP2O7,Bi1 O7 P2,AB2C7,Bi-O-P,3,mvc-5345_top-down-relax,2,P-1,Bi|O|P,2,P-1,-1,triclinic,spglib,-P 1,0.08740000000000059,-4.8892,-4.9766,False,False,-133.65689037,-6.6828445185000005,-121.835245,-6.09176225,-6.6828445185000005,-6.09176225,1.9990574,1.9990574,0.06182363749999986,0.11716188493750135,False,6.850840191429517,6.858676813259132,24.871779,90.0,90.0,81.65272798969919,1156.28720446817,
0.03770000000000007,2dm-5445,mvc-10548,mvc-10548,top-down,ZnCo4O9,Co4 O9 Zn1,AB4C9,Co-O-Zn,3,mvc-10548_top-down-relax,13,P2/c,Co|O|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.03770000000000007,-5.4637,-5.5014,True,False,-146.27741636,-5.224193441428571,-116.21477026,-4.150527509285714,-5.224193441428571,-4.150527509285714,30.338729,30.338729,0.12845119678571404,0.32909156933928596,True,8.424877097841506,8.231199211213877,24.522351821821605,89.98410647410627,89.96622525158502,89.14859238219181,1700.359543363546,
2.6119,2dm-5446,mp-31268,mp-31268,top-down,AlBiBr6,Al1 Bi1 Br6,ABC6,Al-Bi-Br,3,mp-31268_top-down-relax,2,P-1,Al|Bi|Br,2,P-1,-1,triclinic,spglib,-P 1,2.6119,-2.3375,-4.9494,True,False,-49.70898334,-3.10681145875,-41.32599783,-2.582874864375,-3.10681145875,-2.582874864375,0.0,0.0,0.06950995812500027,0.019165855312500035,False,7.771974385528211,9.71709759141966,25.346255,90.0,90.0,103.62730238780946,1860.2891199329968,
5.199,2dm-5447,mp-7719,mp-7719,top-down,NaTm(SO4)2,Na1 O8 S2 Tm1,ABC2D8,Na-O-S-Tm,4,mp-7719_top-down-relax,11,P2_1/m,Na|O|S|Tm,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,5.199,0.2177,-4.9813,True,False,-155.88340591,-6.495141912916666,-139.36284346,-5.806785144166667,-6.495141912916666,-5.806785144166667,-0.0,-0.0,,0,False,4.786183549712987,6.71735318,29.95544806604764,90.0,89.27825708440017,90.0,963.005782825803,
3.0145,2dm-5448,mp-756451,mp-756451,top-down,CaPbI4,Ca1 I4 Pb1,ABC4,Ca-I-Pb,3,mp-756451_top-down-relax,11,P2_1/m,Ca|I|Pb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.0145,-0.9729,-3.9874,False,False,-37.40956735,-3.1174639458333337,-27.27094695,-2.2725789124999998,-3.1174639458333337,-2.2725789124999998,0.0,0.0,0.07949544791666696,0.006766119583332841,False,4.510495248934184,15.716812739511449,23.723655,90.0,90.0,89.94557014232342,1681.78359628877,
1.8299000000000003,2dm-5449,mvc-10446,mvc-10446,top-down,V4ZnO9,O9 V4 Zn1,AB4C9,O-V-Zn,3,mvc-10446_top-down-relax,85,P4/n,O|V|Zn,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,1.8299000000000003,-2.8944,-4.7243,True,False,-200.93406582,-7.176216636428571,-168.22547367,-6.008052631071429,-7.176216636428571,-6.008052631071429,7.9986052,7.9986052,,0.1378047875000057,True,8.4150997,8.4150997,26.514292,90.0,90.0,90.0,1877.5805007660304,
3.0113,2dm-5450,mp-505465,mp-505465,top-down,As2Pb2O5,As2 O5 Pb2,A2B2C5,As-O-Pb,3,mp-505465_top-down-relax,14,P2_1/c,As|O|Pb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.0113,0.0439,-2.9674,False,False,-210.0658477,-5.835162436111111,-181.21316096,-5.033698915555556,-5.835162436111111,-5.033698915555556,0.0,0.0,0.08551414055555462,0,False,5.78593712,13.64865262,26.346806,90.0,90.0,90.0,2080.613746709152,
0.15000000000000036,2dm-5451,mp-753090,mp-753090,top-down,Li2Cu2F7,Cu2 F7 Li2,A2B2C7,Cu-F-Li,3,mp-753090_top-down-relax,2,P-1,Cu|F|Li,2,P-1,-1,triclinic,spglib,-P 1,0.15000000000000036,-5.4434,-5.5934,False,False,-93.15514384,-4.23432472,-65.130735,-2.9604879545454548,-4.23432472,-2.9604879545454548,2.0002022,2.0002022,,0.06817301545453969,False,5.273706250257774,6.2861106233230295,26.605389,90.0,90.0,94.99707191377405,878.6455937084831,
3.9154,2dm-5452,mp-766515,mp-766515,top-down,ZnH6(SeO4)2,H6 O8 Se2 Zn1,AB2C6D8,H-O-Se-Zn,4,mp-766515_top-down-relax,14,P2_1/c,H|O|Se|Zn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.9154,-0.3243,-4.2397,False,False,-168.495496,-4.955749882352941,-153.79421311,-4.523359209117647,-4.955749882352941,-4.523359209117647,0.0,0.0,0.0823975594117643,0.05316947558823504,False,7.00645788,8.420847843337452,26.390377817051153,90.43015762245801,90.0,90.0,1556.9967422546247,
0.1293000000000002,2dm-5453,mp-620190,mp-620190,top-down,V2P4S13,P4 S13 V2,A2B4C13,P-S-V,3,mp-620190_top-down-relax,2,P-1,P|S|V,2,P-1,-1,triclinic,spglib,-P 1,0.1293000000000002,-2.9219,-3.0512,False,False,-201.36565213,-5.2990961086842105,-188.93659382,-4.972015626842105,-5.2990961086842105,-4.972015626842105,8.0000144,8.0000144,,0.012056559605262862,False,9.77193567618656,16.11764839063353,23.12294173385388,90.24540230186689,89.81794638292517,101.29561727310562,3571.2903562702154,
2.1065,2dm-5454,mvc-8038,mvc-8038,top-down,MgTi(GeO3)2,Ge2 Mg1 O6 Ti1,ABC2D6,Ge-Mg-O-Ti,4,mvc-8038_top-down-relax,14,P2_1/c,Ge|Mg|O|Ti,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.1065,-0.8194,-2.9259,False,False,-280.42770758,-7.0106926895,-237.17422937,-5.9293557342500005,-7.0106926895,-5.9293557342500005,0.0,0.0,,0.06117562274999866,False,5.34774153,8.41812185,29.918774,90.0,90.0,90.0,1346.881567475394,
4.0907,2dm-5455,mp-676572,mp-676572,top-down,NdPb6F15,F15 Nd1 Pb6,AB6C15,F-Nd-Pb,3,mp-676572_top-down-relax,8,Cm,F|Nd|Pb,8,Cm,m,monoclinic,spglib,C -2y,4.0907,0.7544,-3.3363,False,False,-113.80971221,-5.173168736818182,-88.17768991,-4.008076814090909,-5.173168736818182,-4.008076814090909,0.0,0.0,,0.042301333939393615,False,4.12814592199569,4.128145794439113,62.422325,90.0,90.0,119.41558269470364,926.6338990005789,
2.95,2dm-5456,mvc-6860,mvc-6860,top-down,Zn(SnO2)2,O4 Sn2 Zn1,AB2C4,O-Sn-Zn,3,mvc-6860_top-down-relax,13,P2/c,O|Sn|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.95,-0.5999,-3.5499,True,False,-153.81330948,-5.493332481428571,-118.31991737,-4.225711334642857,-5.493332481428571,-4.225711334642857,0.0,0.0,0.04167219535714306,0.1476211253571451,False,6.208357632561873,11.085830442668819,25.658483,90.0,90.0,83.71595006023776,1755.3292496033678,
2.8817,2dm-5457,mvc-11960,mvc-11960,top-down,MgV2O5,Mg1 O5 V2,AB2C5,Mg-O-V,3,mvc-11960_top-down-relax,59,Pmmn,Mg|O|V,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.8817,-2.2464,-5.1281,False,False,-113.99128254,-7.12445515875,-96.25055517,-6.015659698125,-7.12445515875,-6.015659698125,4.0018711,4.0018711,,0.2432679787500005,True,3.86427676,11.23818663,24.314665,90.0,90.0,90.0,1055.9242248291341,
2.1384000000000003,2dm-5458,mp-779690,mp-779690,top-down,Hg(TeO3)2,Hg1 O6 Te2,AB2C6,Hg-O-Te,3,mp-779690_top-down-relax,2,P-1,Hg|O|Te,2,P-1,-1,triclinic,spglib,-P 1,2.1384000000000003,-2.0002,-4.1386,False,False,-85.1956687,-4.733092705555555,-72.64790388,-4.03599466,-4.733092705555555,-4.03599466,-0.0,-0.0,,0.11612332055554475,False,6.334263427984418,7.920299386397446,25.967629,90.0,90.0,115.7711082011543,1173.200178988645,
2.3884,2dm-5459,mp-777556,mp-777556,top-down,LiVF4,F4 Li1 V1,ABC4,F-Li-V,3,mp-777556_top-down-relax,2,P-1,F|Li|V,2,P-1,-1,triclinic,spglib,-P 1,2.3884,-2.857,-5.2454,False,False,-67.32348291,-5.6102902425,-54.57939472,-4.548282893333334,-5.6102902425,-4.548282893333334,4.0001669,4.0001669,0.07315413416666594,0.11756579500000086,True,4.071007883442975,7.4398277737136755,19.359286760675957,76.96966577324777,100.59453324336533,122.45103245349333,480.6362118370943,
4.3744,2dm-5460,mp-768658,mp-768658,top-down,La(HO)3,H3 La1 O3,AB3C3,H-La-O,3,mp-768658_top-down-relax,14,P2_1/c,H|La|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.3744,-0.3811,-4.7555,False,False,-171.66604933,-6.130930333214286,-161.0871054,-5.753110907142857,-6.130930333214286,-5.753110907142857,0.0,0.0,,0.08957473750000045,False,6.69395312,12.04317688,24.499299,90.0,90.0,90.0,1975.046793399926,
1.6093000000000002,2dm-5461,mp-676712,mp-676712,top-down,ReSeCl,Cl1 Re1 Se1,ABC,Cl-Re-Se,3,mp-676712_top-down-relax,18,P2_12_12,Cl|Re|Se,18,P2_12_12,222,orthorhombic,spglib,P 2 2ab,1.6093000000000002,-2.6505,-4.2598,False,False,-233.5554243,-6.487650675,-200.97137633,-5.582538231388889,-6.487650675,-5.582538231388889,-0.0,-0.0,0.07423448777777786,0,False,10.96123539,11.74852693,28.563422,90.0,90.0,90.0,3678.350902945509,
0.0,2dm-5462,mvc-3402,mvc-3402,top-down,BaTlV2O6,Ba1 O6 Tl1 V2,ABC2D6,Ba-O-Tl-V,4,mvc-3402_top-down-relax,1,P1,Ba|O|Tl|V,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-129.88308751,-6.4941543755,-109.69464247,-5.484732123500001,-6.4941543755,-5.484732123500001,5.1846098,5.1846098,,0.48236841590622426,True,3.3380352851053594,3.4658036097631753,63.364739,90.0,90.0,89.95454057483732,733.0648342020573,
0.0,2dm-5463,mp-691131,mp-691131,top-down,Bi6W4O21,Bi6 O21 W4,A4B6C21,Bi-O-W,3,mp-691131_top-down-relax,1,P1,Bi|O|W,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-202.61096907,-6.535837711935484,-175.54751424,-5.66282304,-6.535837711935484,-5.66282304,0.0002843,0.0002843,0.0792858254838702,0.18904223379033702,True,5.053514953599641,4.981627021731529,38.25125538884298,87.02814723530021,89.58830299684514,85.60842707968668,958.8413929408749,
0.6692,2dm-5464,mp-764325,mp-764325,top-down,V3(OF)4,F4 O4 V3,A3B4C4,F-O-V,3,mp-764325_top-down-relax,6,Pm,F|O|V,6,Pm,m,monoclinic,spglib,P -2y,0.6692,-4.2503,-4.9195,False,False,-74.14257279,-6.74023389,-62.09507102,-5.645006456363636,-6.74023389,-5.645006456363636,2.998053,2.998053,-0.008353078181817963,0.10969343250000563,True,2.98704148,4.68451887,27.466142,90.0,90.0,90.0,384.3296649205892,
0.030700000000000394,2dm-5465,mp-1068985,mp-1068985,top-down,SnCCl3,C1 Cl3 Sn1,ABC3,C-Cl-Sn,3,mp-1068985_top-down-relax,156,P3m1,C|Cl|Sn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.030700000000000394,-2.9614,-2.9921,False,False,-16.09787775,-3.2195755499999996,-12.66711553,-2.533423106,-3.2195755499999996,-2.533423106,1.0113039,1.0113039,0.1645156980000002,1.2995192722500009,False,6.25692534,6.256923702023063,20.85491325,90.0,90.0,60.00000191397994,707.0674741825866,
1.9061,2dm-5466,mp-22375,mp-22375,top-down,In2S3,In2 S3,A2B3,In-S,2,mp-22375_top-down-relax,150,P321,In|S,150,P321,32,trigonal,spglib,"P 3 2""",1.9061,-2.6115,-4.5176,True,False,-19.28940337,-3.8578806739999996,-14.08028429,-2.816056858,-3.8578806739999996,-2.816056858,-0.0,-0.0,,0.26484761375000154,False,6.78078282,6.780783823732146,22.24908667,90.0,90.0,60.0000000182071,885.9364154238971,
0.0,2dm-5467,mp-996973,mp-996973,top-down,CuHgO2,Cu1 Hg1 O2,ABC2,Cu-Hg-O,3,mp-996973_top-down-relax,10,P2/m,Cu|Hg|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-15.68577614,-3.921444035,-9.27110041,-2.3177751025,-3.921444035,-2.3177751025,0.0697896,0.0697896,0.19136535499999985,0.09594052937499953,False,2.99085068,6.3517933,20.882708,90.0,90.0,90.0,396.7143442782113,
0.0,2dm-5468,mp-1080782,mp-1080782,top-down,BaClO3,Ba1 Cl1 O3,ABC3,Ba-Cl-O,3,mp-1080782_top-down-relax,129,P4/nmm,Ba|Cl|O,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-41.0824455,-4.10824455,-35.6647573,-3.5664757299999996,-4.10824455,-3.5664757299999996,2.7613416,2.7613416,0.47459239000000064,0.8527622423947365,False,3.83947924,3.83947924,28.33072323,90.0,90.0,90.0,417.6402132062679,
0.0,2dm-5469,mp-1072085,mp-1072085,top-down,CeSi5,Ce1 Si5,AB5,Ce-Si,2,mp-1072085_top-down-relax,47,Pmmm,Ce|Si,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-31.3924309,-5.232071816666667,-28.34289981,-4.7238166349999995,-5.232071816666667,-4.7238166349999995,-0.0005962,-0.0005962,0.5857913916666675,0.6071366099999995,False,3.32528783,6.30068623,23.39234145,90.0,90.0,90.0,490.1068698059264,
0.6888000000000001,2dm-5470,mp-29116,mp-29116,top-down,Ta3SeI7,I7 Se1 Ta3,AB3C7,I-Se-Ta,3,mp-29116_top-down-relax,156,P3m1,I|Se|Ta,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.6888000000000001,-1.4867,-2.1755,False,False,-55.23670919,-5.021519017272727,-47.49061317,-4.3173284700000005,-5.021519017272727,-4.3173284700000005,-0.0,-0.0,0.0992845863636358,0.015420140717328223,False,7.60396872,7.603968460385189,23.81470245,90.0,90.0,119.99999677908389,1192.494635265514,
0.0,2dm-5471,mvc-1058,mvc-1058,top-down,Ba(NiO2)4,Ba1 Ni4 O8,AB4C8,Ba-Ni-O,3,mvc-1058_top-down-relax,162,P-31m,Ba|Ni|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-59.21088446,-4.55468342,-41.21820287,-3.17063099,-4.55468342,-3.17063099,10.004986,10.004986,0.03290881615384622,0.4235461652884611,True,5.36438241,5.364382953292807,24.514393,90.0,90.0,120.00000252450333,610.9297418117244,
2.0606,2dm-5472,mp-770751,mp-770751,top-down,CrPO5,Cr1 O5 P1,ABC5,Cr-O-P,3,mp-770751_top-down-relax,85,P4/n,Cr|O|P,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,2.0606,-4.2675,-6.3281,True,False,-99.22542393,-7.087530280714286,-88.76068643,-6.340049030714286,-7.087530280714286,-6.340049030714286,1.9985984,1.9985984,0.06180217071428551,0.027655751249998417,True,5.82083335,5.82083335,26.05600777,90.0,90.0,90.0,882.8322840139562,
3.0358,2dm-5473,mp-31621,mp-31621,top-down,Co(ClO4)2,Cl2 Co1 O8,AB2C8,Cl-Co-O,3,mp-31621_top-down-relax,147,P-3,Cl|Co|O,147,P-3,-3,trigonal,spglib,-P 3,3.0358,-3.0622,-6.098,False,False,-49.16989147,-4.469990133636364,-41.12365178,-3.7385137981818186,-4.469990133636364,-3.7385137981818186,3.0031453,3.0031453,0.019080579090908767,0,True,4.786430840000001,4.786430449870486,26.24629829,90.0,90.0,59.99999729383272,520.74153740428,
1.9998,2dm-5474,mp-756578,mp-756578,top-down,LaMgI5,I5 La1 Mg1,ABC5,I-La-Mg,3,mp-756578_top-down-relax,51,Pmma,I|La|Mg,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,1.9998,-1.4245,-3.4243,False,False,-46.80381107,-3.3431293621428573,-37.66741929,-2.690529949285714,-3.3431293621428573,-2.690529949285714,-0.0,-0.0,0.07199815214285721,0.017471560714287016,False,4.31538405,17.34227871,25.09684843,90.0,90.0,90.0,1878.2128236239546,
0.0,2dm-5475,mp-7983,mp-7983,top-down,Mg2SiO4,Mg2 O4 Si1,AB2C4,Mg-O-Si,3,mp-7983_top-down-relax,123,P4/mmm,Mg|O|Si,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-34.97488477,-4.9964121100000005,-29.47818042,-4.2111686314285715,-4.9964121100000005,-4.2111686314285715,2.1457425,2.1457425,1.6038252142857141,1.8920098324999985,False,3.50307714,3.50307714,27.55909168,90.0,90.0,90.0,338.192756314873,
2.3857,2dm-5476,mvc-6392,mvc-6392,top-down,WF5,F5 W1,AB5,F-W,2,mvc-6392_top-down-relax,51,Pmma,F|W,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.3857,-4.865,-7.2507,True,False,-61.67724724,-5.139770603333333,-49.25157148,-4.104297623333333,-5.139770603333333,-4.104297623333333,1.9943523,1.9943523,0.033208759166666546,0.22388396944444366,True,3.59865296,8.48789514,23.40306221,90.0,90.0,90.0,714.8462770623694,
0.0,2dm-5477,mvc-8375,mvc-8375,top-down,ZnFe2O5,Fe2 O5 Zn1,AB2C5,Fe-O-Zn,3,mvc-8375_top-down-relax,59,Pmmn,Fe|O|Zn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-87.22575951,-5.451609969375,-65.07838494,-4.06739905875,-5.451609969375,-4.06739905875,16.0091066,16.0091066,0.25499847874999926,0.4408632104687502,True,3.58047927,11.72551452,23.72817449,90.0,90.0,90.0,996.179040087685,
0.0,2dm-5478,mp-7280,mp-7280,top-down,PPdS,P1 Pd1 S1,ABC,P-Pd-S,3,mp-7280_p0_top-down-relax,7,Pc,P|Pd|S,7,Pc,m,monoclinic,spglib,P -2yc,0.0,,,False,True,-30.35578534,-5.0592975566666665,-25.63972398,-4.27328733,-5.0592975566666665,-4.27328733,-6e-07,-6e-07,0.41178833416666727,0.2284226753030305,False,5.61651201,5.710710841196372,21.128580402252346,90.10405489176647,90.0,90.0,677.6828022674989,
2.496,2dm-5479,mp-765404,mp-765404,top-down,Li2V(CO3)2,C2 Li2 O6 V1,AB2C2D6,C-Li-O-V,4,mp-765404_top-down-relax,147,P-3,C|Li|O|V,147,P-3,-3,trigonal,spglib,-P 3,2.496,0.3242,-2.1718,False,False,-78.40413038,-7.127648216363636,-71.76083437,-6.5237122154545455,-7.127648216363636,-6.5237122154545455,3.0151312,3.0151312,0.07093948181818188,0.06828228997158803,True,4.88608203,4.886082315921989,24.224921,90.0,90.0,59.99999517883188,500.8578825836161,
1.7678000000000003,2dm-5480,mp-13384,mp-13384,top-down,ErAg(PSe3)2,Ag1 Er1 P2 Se6,ABC2D6,Ag-Er-P-Se,4,mp-13384_top-down-relax,149,P312,Ag|Er|P|Se,149,P312,32,trigonal,spglib,P 3 2,1.7678000000000003,-1.7167,-3.4845,False,False,-44.66485995,-4.466485995,-38.81211156,-3.881211156,-4.466485995,-3.881211156,0.0,0.0,0.07709678149999988,0,False,6.61969238,6.619692581226962,23.67577119,90.0,90.0,120.0000039916053,898.4840620758284,
0.0,2dm-5481,mvc-600,mvc-600,top-down,Ba(SnO2)4,Ba1 O8 Sn4,AB4C8,Ba-O-Sn,3,mvc-600_top-down-relax,162,P-31m,Ba|O|Sn,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-76.34663921,-5.872818400769232,-62.18354762,-4.783349816923077,-5.872818400769232,-4.783349816923077,-1.62e-05,-1.62e-05,0.05656907461538463,0.3487477178846188,False,5.95670518,5.956705569660154,24.40968695,90.0,90.0,120.00000338943727,750.0756490397267,
2.4812,2dm-5482,mp-20459,mp-20459,top-down,TiPbO3,O3 Pb1 Ti1,ABC3,O-Pb-Ti,3,mp-20459_top-down-relax,99,P4mm,O|Pb|Ti,99,P4mm,4mm,tetragonal,spglib,P 4 -2,2.4812,-2.4018,-4.883,False,False,-36.56577918,-7.313155836,-31.05956412,-6.2119128240000006,-7.313155836,-6.2119128240000006,-0.0,-0.0,0.41765511399999866,0.2926372905000054,False,3.8948338,3.8948338,23.818957,90.0,90.0,90.0,361.3271544228727,
0.0,2dm-5483,mp-1095646,mp-1095646,top-down,H5W,H5 W1,AB5,H-W,2,mp-1095646_top-down-relax,51,Pmma,H|W,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-56.06262201,-4.6718851675,-53.10765258,-4.425637715,-4.6718851675,-4.425637715,2.93e-05,2.93e-05,0.05180030000000002,0.18783307031666663,False,2.87233108,6.12757621,22.06266937,90.0,90.0,90.0,388.31241475612245,
0.0,2dm-5484,mp-1025312,mp-1025312,top-down,Mn(NbS2)2,Mn1 Nb2 S4,AB2C4,Mn-Nb-S,3,mp-1025312_top-down-relax,164,P-3m1,Mn|Nb|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-50.00570551,-7.143672215714285,-43.75275891,-6.250394129999999,-7.143672215714285,-6.250394129999999,2.408059,2.408059,0.04336578285714321,0.4275109447619059,False,3.3041333,3.304132144752212,30.63701181,90.0,90.0,120.00000155428275,289.66231473959465,
0.0,2dm-5485,mp-20311,mp-20311,top-down,FeSe,Fe1 Se1,AB,Fe-Se,2,mp-20311_top-down-relax,129,P4/nmm,Fe|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-24.99252147,-6.2481303675,-18.58771788,-4.64692947,-6.2481303675,-4.64692947,-0.2347032,-0.2347032,0.08550437500000019,0,False,3.67957623,3.67957623,22.7683183,90.0,90.0,90.0,308.26666465206716,
0.0,2dm-5486,mp-1096864,mp-1096864,top-down,C3N,C3 N1,AB3,C-N,2,mp-1096864_top-down-relax,4,P2_1,C|N,4,P2_1,2,monoclinic,spglib,P 2yb,0.0,,,False,True,-63.89174668,-7.986468335,-63.15330121,-7.89416265125,-7.986468335,-7.89416265125,-9e-07,-9e-07,0.07076715937499944,0.9198161987800013,False,3.7380454133276726,6.52067995,20.766713995182123,90.0,89.9846973886249,90.0,506.180282768017,
0.0,2dm-5487,mp-1096969,mp-1096969,top-down,FeAgS2,Ag1 Fe1 S2,ABC2,Ag-Fe-S,3,mp-1096969_top-down-relax,156,P3m1,Ag|Fe|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-19.80317338,-4.950793345,-14.78058304,-3.69514576,-4.950793345,-3.69514576,1.6432281,1.6432281,0.19476388499999997,0.31561128874999955,False,3.13823226,3.138233750811576,24.860633,90.0,90.0,59.999994843525215,212.0377381448814,
0.5052000000000003,2dm-5488,mp-1086677,mp-1086677,top-down,Na2SnO6,Na2 O6 Sn1,AB2C6,Na-O-Sn,3,mp-1086677_top-down-relax,147,P-3,Na|O|Sn,147,P-3,-3,trigonal,spglib,-P 3,0.5052000000000003,-5.5221,-6.0273,False,False,-39.4217105,-4.3801900555555555,-30.16636099,-3.351817887777778,-4.3801900555555555,-3.351817887777778,6.0322931,6.0322931,,0.5721060901388881,False,6.44289253,6.442893041756662,21.6938728,90.0,90.0,60.000007771880206,779.8831981785792,
5.165,2dm-5489,mp-24297,mp-24297,top-down,SrP2(HO)4,H4 O4 P2 Sr1,AB2C4D4,H-O-P-Sr,4,mp-24297_top-down-relax,13,P2/c,H|O|P|Sr,13,P2/c,2/m,monoclinic,spglib,-P 2yc,5.165,0.7636,-4.4014,False,False,-124.8101579,-5.673188995454545,-119.37723309,-5.426237867727273,-5.673188995454545,-5.426237867727273,0.0,0.0,0.024467878636364127,0.015116692571340629,False,5.942213729429354,5.94282538,26.206390753988373,90.0,89.98012442755042,90.0,925.4403348492219,
1.3449000000000002,2dm-5490,mp-978553,mp-978553,top-down,SiAs2,As2 Si1,AB2,As-Si,2,mp-978553_top-down-relax,26,Pmc2_1,As|Si,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.3449000000000002,-1.3315,-2.6764,False,False,-59.84128836,-4.98677403,-56.80960451,-4.734133709166667,-4.98677403,-4.734133709166667,0.0,0.0,0.07220318541666693,0,False,3.6911435,10.31615446,26.18862002,90.0,90.0,90.0,997.2209182724806,
2.7030000000000003,2dm-5491,mp-19277,mp-19277,top-down,VSO5,O5 S1 V1,ABC5,O-S-V,3,mp-19277_top-down-relax,85,P4/n,O|S|V,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,2.7030000000000003,-2.7375,-5.4405,False,False,-94.2166504,-6.7297607428571435,-83.35007399,-5.953576713571429,-6.7297607428571435,-5.953576713571429,1.9992432,1.9992432,0.10573788214285695,0.05172282785714355,True,6.30820742,6.30820742,22.23996894,90.0,90.0,90.0,885.0057782017301,
1.3221000000000003,2dm-5492,mp-771676,mp-771676,top-down,MnSbO4,Mn1 O4 Sb1,ABC4,Mn-O-Sb,3,mp-771676_top-down-relax,10,P2/m,Mn|O|Sb,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.3221000000000003,-3.9731,-5.2952,False,False,-39.7562419,-6.626040316666667,-34.24897401,-5.708162335,-6.626040316666667,-5.708162335,3.9997128,3.9997128,0.07943596333333325,0.08110591243055598,True,3.02872766,5.64982629,22.302732,90.0,90.0,90.0,381.63955843646903,
0.9074999999999998,2dm-5493,mp-23472,mp-23472,top-down,Re(AgCl3)2,Ag2 Cl6 Re1,AB2C6,Ag-Cl-Re,3,mp-23472_top-down-relax,147,P-3,Ag|Cl|Re,147,P-3,-3,trigonal,spglib,-P 3,0.9074999999999998,-3.4184,-4.3259,True,False,-33.95408252,-3.7726758355555554,-25.53054429,-2.8367271433333334,-3.7726758355555554,-2.8367271433333334,2.999236,2.999236,0.08699982222222191,0.0002436902777769312,False,6.574175510000001,6.574174781027547,22.768399,90.0,90.0,60.00000140684054,852.2081272610819,
0.27149999999999963,2dm-5494,mp-23546,mp-23546,top-down,Na2UI6,I6 Na2 U1,AB2C6,I-Na-U,3,mp-23546_top-down-relax,147,P-3,I|Na|U,147,P-3,-3,trigonal,spglib,-P 3,0.27149999999999963,-2.6981,-2.9696,False,False,-32.42033064,-3.6022589600000003,-24.89848845,-2.7664987166666664,-3.6022589600000003,-2.7664987166666664,1.9970944,1.9970944,,0,False,7.74049369,7.740493031207084,23.561484,90.0,90.0,60.00000151236796,1222.5610740563186,
0.0,2dm-5495,mvc-11096,mvc-11096,top-down,MoO3,Mo1 O3,AB3,Mo-O,2,mvc-11096_top-down-relax,187,P-6m2,Mo|O,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-24.19286972,-6.04821743,-20.61511475,-5.1537786875,-6.04821743,-5.1537786875,0.2758892,0.2758892,0.06810138500000029,0.9830107515624986,True,3.52514366,3.5251433826772227,23.55564256,90.0,90.0,119.9999932184406,253.5007355084344,
0.6596000000000002,2dm-5496,mp-29117,mp-29117,top-down,Ta3TeI7,I7 Ta3 Te1,AB3C7,I-Ta-Te,3,mp-29117_top-down-relax,156,P3m1,I|Ta|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.6596000000000002,-1.4171,-2.0767,False,False,-54.22625314,-4.929659376363636,-46.30494743,-4.209540675454545,-4.929659376363636,-4.209540675454545,-0.0,-0.0,0.09398169818181845,0.013936051323388376,False,7.64635971,7.646358843002747,24.02543766,90.0,90.0,119.99999946786463,1216.4978400293282,
0.29310000000000014,2dm-5497,mp-27772,mp-27772,top-down,Nb3I8,I8 Nb3,A3B8,I-Nb,2,mp-27772_top-down-relax,156,P3m1,I|Nb,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.29310000000000014,-1.4559,-1.749,False,False,-48.15305662,-4.377550601818182,-39.73731264,-3.612482967272727,-4.377550601818182,-3.612482967272727,0.9997022,0.9997022,,0,False,7.66096085,7.660960862938518,24.17925784,90.0,90.0,60.000004417008995,1228.9666680447801,
1.4628000000000005,2dm-5498,mp-763352,mp-763352,top-down,V(CO3)2,C2 O6 V1,AB2C6,C-O-V,3,mp-763352_top-down-relax,147,P-3,C|O|V,147,P-3,-3,trigonal,spglib,-P 3,1.4628000000000005,-4.3431,-5.8059,False,False,-68.72131129,-7.635701254444445,-63.02714751,-7.00301639,-7.635701254444445,-7.00301639,0.9993604,0.9993604,0.03594642111111135,0.07624538388888524,True,4.827681940000001,4.827681825362978,22.222603,90.0,90.0,60.000006001671395,448.5417522615283,
2.0140000000000002,2dm-5499,mp-40793,mp-40793,top-down,Si3N4,N4 Si3,A3B4,N-Si,2,mp-40793_top-down-relax,187,P-6m2,N|Si,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,2.0140000000000002,-1.6879,-3.7019,True,False,-51.01777848,-7.288254068571428,-49.67247566,-7.096067951428572,-7.288254068571428,-7.096067951428572,-0.0,-0.0,0.5054681557142846,0.893547632142857,False,5.83485896,5.83485905932251,19.974809,90.0,90.0,119.99999946728987,588.9440007192171,
0.0020999999999999908,2dm-5500,mp-28500,mp-28500,top-down,UTe5,Te5 U1,AB5,Te-U,2,mp-28500_top-down-relax,11,P2_1/m,Te|U,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0020999999999999908,-0.9515,-0.9536,True,False,-57.93495255,-4.8279127125,-49.78311724,-4.148593103333334,-4.8279127125,-4.148593103333334,4.0000006,4.0000006,0.11099017708333303,0.02358047999999968,False,4.223319663712731,10.27664295,29.403463278603365,90.0,89.70890968243776,90.0,1276.1393605361416,
2.2883,2dm-5501,mp-753195,mp-753195,top-down,Li2WS4,Li2 S4 W1,AB2C4,Li-S-W,3,mp-753195_top-down-relax,111,P-42m,Li|S|W,111,P-42m,-42m,tetragonal,spglib,P -4 2,2.2883,-2.9933,-5.2816,False,False,-39.24506113,-5.6064373042857145,-35.75338101,-5.107625858571429,-5.6064373042857145,-5.107625858571429,-0.0,-0.0,0.08271018285714327,0.038121746632653775,False,6.00903083,6.00903083,22.48105567,90.0,90.0,90.0,811.75610868623,
0.9824000000000006,2dm-5502,mp-23153,mp-23153,top-down,I,I1,A,I,1,mp-23153_top-down-relax,55,Pbam,I,55,Pbam,mmm,orthorhombic,spglib,-P 2 2ab,0.9824000000000006,-3.4229,-4.4053,False,False,-6.0475788,-1.5118947,-4.2723411,-1.068085275,-1.5118947,-1.068085275,0.0,0.0,0.19555519249999986,0,False,4.50843995,9.88024994,19.94809781,90.0,90.0,90.0,888.5783131041269,
0.0,2dm-5503,mp-7542,mp-7542,top-down,GeP3,Ge1 P3,AB3,Ge-P,2,mp-7542_top-down-relax,164,P-3m1,Ge|P,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-39.70335638,-4.9629195475,-34.5486922,-4.318586525,-4.9629195475,-4.318586525,1.51e-05,1.51e-05,0.34982971625000037,0.24665307767857136,False,6.99672333,6.996723614712039,21.17338057,90.0,90.0,59.99999666547663,897.6566249218519,
0.0,2dm-5504,mp-1078015,mp-1078015,top-down,Al2FeS4,Al2 Fe1 S4,AB2C4,Al-Fe-S,3,mp-1078015_top-down-relax,164,P-3m1,Al|Fe|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-37.96150189,-5.4230716985714285,-34.43412647,-4.919160924285714,-5.4230716985714285,-4.919160924285714,4.0103532,4.0103532,0.041021759999999574,0.11896663595238177,False,3.62254146,3.6225425754864164,28.67603055,90.0,90.0,60.000001054579705,325.89412681050374,
0.0,2dm-5505,mp-8033,mp-8033,top-down,PuF3,F3 Pu1,AB3,F-Pu,2,mp-8033_top-down-relax,187,P-6m2,F|Pu,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-32.32904034,-8.082260085,-27.10851838,-6.777129595,-8.082260085,-6.777129595,5.0018146,5.0018146,0.7018334175000005,0,False,4.12605245,4.12605246083823,24.728211,90.0,90.0,120.00000801056385,364.57995278075174,
3.8512,2dm-5506,mp-10402,mp-10402,top-down,TiTl2F6,F6 Ti1 Tl2,AB2C6,F-Ti-Tl,3,mp-10402_top-down-relax,164,P-3m1,F|Ti|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.8512,-1.8531,-5.7043,False,False,-48.50885248,-5.389872497777778,-37.15829775,-4.12869975,-5.389872497777778,-4.12869975,0.0,0.0,0.10679996555555604,0,False,5.88740749,5.887406376199388,21.9559206,90.0,90.0,120.00000037353365,659.0682516944231,
2.17,2dm-5507,mp-23218,mp-23218,top-down,AsI3,As1 I3,AB3,As-I,2,mp-23218_top-down-relax,147,P-3,As|I,147,P-3,-3,trigonal,spglib,-P 3,2.17,-1.5882,-3.7582,False,False,-19.96981149,-2.49622643625,-17.32650159,-2.16581269875,-2.49622643625,-2.16581269875,0.0,0.0,0.09725185749999987,0,False,7.18108694,7.181086160814177,23.36313015,90.0,90.0,60.000001004839255,1043.378748186941,
0.0,2dm-5508,mp-30200,mp-30200,top-down,Bi2CO5,Bi2 C1 O5,AB2C5,Bi-C-O,3,mp-30200_top-down-relax,25,Pmm2,Bi|C|O,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-50.22872944,-6.27859118,-44.06957218,-5.5086965225,-6.27859118,-5.5086965225,0.0002841,0.0002841,0.24332414624999998,0.29268388062499895,False,3.654165400039544,4.70371822,23.817628,90.0,89.99973344713632,90.0,409.3813049883211,
0.5621999999999998,2dm-5509,mvc-11598,mvc-11598,top-down,NiS2,Ni1 S2,AB2,Ni-S,2,mvc-11598_top-down-relax,164,P-3m1,Ni|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.5621999999999998,-2.6905,-3.2527,False,False,-14.66791179,-4.88930393,-11.36588471,-3.7886282366666664,-4.88930393,-3.7886282366666664,-1.2e-06,-1.2e-06,0.06371475000000038,0.03236950083333401,False,3.331411,3.3314111404937914,22.37430708,90.0,90.0,59.99999146540714,215.04860902828503,
0.0,2dm-5510,mvc-615,mvc-615,top-down,Ba(SbO2)4,Ba1 O8 Sb4,AB4C8,Ba-O-Sb,3,mvc-615_top-down-relax,162,P-31m,Ba|O|Sb,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-75.14642442,-5.780494186153846,-67.5926924,-5.199437876923077,-5.780494186153846,-5.199437876923077,0.3212183,0.3212183,0.10917006000000029,0.3536617659134693,False,6.27545542,6.275456074683396,23.95236636,90.0,90.0,119.99999654897562,816.9013529757472,
0.1070000000000002,2dm-5511,mp-16053,mp-16053,top-down,CuSiO3,Cu1 O3 Si1,ABC3,Cu-O-Si,3,mp-16053_top-down-relax,51,Pmma,Cu|O|Si,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.1070000000000002,-3.8489,-3.9559,False,False,-66.89085409,-6.6890854090000005,-56.59020399,-5.659020399,-6.6890854090000005,-5.659020399,2.0058959,2.0058959,0.08417614699999998,0.10797307699999692,False,2.8620896,8.90250217,25.37814913,90.0,90.0,90.0,646.6291205194515,
0.0,2dm-5512,mp-675589,mp-675589,top-down,Li2CuP,Cu1 Li2 P1,ABC2,Cu-Li-P,3,mp-675589_top-down-relax,187,P-6m2,Cu|Li|P,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-14.87927275,-3.7198181875,-10.08758882,-2.521897205,-3.7198181875,-2.521897205,-6.46e-05,-6.46e-05,0.23584733499999988,0.17713055749999995,False,3.95935945,3.9593591969453508,22.327049,90.0,90.0,119.99999384295438,303.1180638343246,
4.4708,2dm-5513,mp-634431,mp-634431,top-down,KHCO3,C1 H1 K1 O3,ABCD3,C-H-K-O,4,mp-634431_top-down-relax,4,P2_1,C|H|K|O,4,P2_1,2,monoclinic,spglib,P 2yb,4.4708,0.109,-4.3618,True,False,-74.79471011,-6.232892509166667,-68.82651842,-5.735543201666666,-6.232892509166667,-5.735543201666666,0.0,0.0,0.09042964083333427,0.05316012083333366,False,3.6590668297178808,5.60558324,26.563975013791385,90.0,89.01495347123162,90.0,544.7785809700717,
0.8586999999999998,2dm-5514,mp-567931,mp-567931,top-down,InSiTe3,In1 Si1 Te3,ABC3,In-Si-Te,3,mp-567931_top-down-relax,162,P-31m,In|Si|Te,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.8586999999999998,-1.3498,-2.2085,False,False,-37.25476192,-3.725476192,-29.46254952,-2.946254952,-3.725476192,-2.946254952,-0.0,-0.0,0.08967208100000024,0,False,7.14036719,7.14036641633414,23.85679818,90.0,90.0,119.99999428475185,1053.3770635988747,
0.9456000000000002,2dm-5515,mvc-3317,mvc-3317,top-down,Zn2Ni3O8,Ni3 O8 Zn2,A2B3C8,Ni-O-Zn,3,mvc-3317_top-down-relax,10,P2/m,Ni|O|Zn,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.9456000000000002,-3.6028,-4.5484,False,False,-57.61140064,-4.431646203076923,-39.41584581,-3.0319881392307693,-4.431646203076923,-3.0319881392307693,-2e-07,-2e-07,0.21474486461538422,0.22074085908653807,True,4.90619608,5.74656735,23.979165,90.0,90.0,90.0,676.0634514090211,
0.0,2dm-5516,mp-567510,mp-567510,top-down,BaSn2,Ba1 Sn2,AB2,Ba-Sn,2,mp-567510_top-down-relax,164,P-3m1,Ba|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.11254484,-3.0375149466666667,-3.37278968,-1.1242632266666666,-3.0375149466666667,-1.1242632266666666,-1.18e-05,-1.18e-05,0.9335105100000003,0.846305152916667,False,3.4392628,3.439262308104137,24.7265572,90.0,90.0,119.99999530528552,253.29403727458657,
0.0,2dm-5517,mp-7655,mp-7655,top-down,BaSi2,Ba1 Si2,AB2,Ba-Si,2,mp-7655_top-down-relax,164,P-3m1,Ba|Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.16041934,-3.0534731133333337,-7.71302609,-2.5710086966666665,-3.0534731133333337,-2.5710086966666665,6.3e-06,6.3e-06,1.5784585633333332,1.5638480833333328,False,3.20342021,3.2034202612327203,24.664268,90.0,90.0,120.00000930868201,219.19298500317316,
2.8152,2dm-5518,mp-28534,mp-28534,top-down,CaInBr3,Br3 Ca1 In1,ABC3,Br-Ca-In,3,mp-28534_top-down-relax,51,Pmma,Br|Ca|In,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.8152,-1.375,-4.1902,True,False,-34.01466515,-3.401466515,-24.66722401,-2.466722401,-3.401466515,-2.466722401,-0.0,-0.0,0.1309922229999998,0.02848355499999977,False,4.17404165,11.38518819,26.43598958,90.0,90.0,90.0,1256.2976978384017,
1.4274999999999998,2dm-5519,mp-675295,mp-675295,top-down,InPF3,F3 In1 P1,ABC3,F-In-P,3,mp-675295_top-down-relax,143,P3,F|In|P,143,P3,3,trigonal,spglib,P 3,1.4274999999999998,-2.7335,-4.161,False,False,-20.46120887,-4.092241774,-15.16617261,-3.033234522,-4.092241774,-3.033234522,-0.9989162,-0.9989162,0.11108396200000037,0.6756242953809526,False,6.119466570000004,6.119465472796863,20.25981472,90.0,90.0,59.99999949395892,657.042033891759,
2.7140999999999997,2dm-5520,mp-990436,mp-990436,top-down,ScClO,Cl1 O1 Sc1,ABC,Cl-O-Sc,3,mp-990436_top-down-relax,129,P4/nmm,Cl|O|Sc,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,2.7140999999999997,-3.6527,-6.3668,False,False,-37.50848781,-6.251414635,-31.62926147,-5.2715435783333335,-6.251414635,-5.2715435783333335,-0.0,-0.0,0.41892450499999967,1.0417160348611105,False,5.02800105,5.02800105,21.91972148,90.0,90.0,90.0,554.1479755220197,
3.3291999999999997,2dm-5521,mp-21239,mp-21239,top-down,FePb2(CN)6,C6 Fe1 N6 Pb2,AB2C6D6,C-Fe-N-Pb,4,mp-21239_top-down-relax,147,P-3,C|Fe|N|Pb,147,P-3,-3,trigonal,spglib,-P 3,3.3291999999999997,-0.1116,-3.4408,False,False,-117.15918106,-7.810612070666666,-109.16953044,-7.277968696,-7.810612070666666,-7.277968696,-0.0,-0.0,0.1508215100000001,0.20040574884133555,False,7.00114785,7.001147499181296,26.54777,90.0,90.0,120.00000171749326,1126.9305365428152,
1.3032000000000004,2dm-5522,mp-23154,mp-23154,top-down,Br,Br1,A,Br,1,mp-23154_top-down-relax,55,Pbam,Br,55,Pbam,mmm,orthorhombic,spglib,-P 2 2ab,1.3032000000000004,-4.1826,-5.4858,False,False,-6.49135729,-1.6228393225,-4.90098115,-1.2252452875,-1.6228393225,-1.2252452875,0.0,0.0,0.1621703875,0,False,4.17798989,8.73691805,19.86158198,90.0,90.0,90.0,725.0024665424002,
0.0,2dm-5523,mp-505531,mp-505531,top-down,FeS,Fe1 S1,AB,Fe-S,2,mp-505531_top-down-relax,129,P4/nmm,Fe|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-27.21970355,-6.8049258875,-21.2638556,-5.3159639,-6.8049258875,-5.3159639,3.2e-06,3.2e-06,0.0839196874999999,0,False,3.59779411,3.59779411,22.56042472,90.0,90.0,90.0,292.024900279058,
0.3869,2dm-5524,mp-12433,mp-12433,top-down,NaSnN,N1 Na1 Sn1,ABC,N-Na-Sn,3,mp-12433_top-down-relax,156,P3m1,N|Na|Sn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.3869,-1.2368,-1.6237,False,False,-13.15900329,-4.38633443,-9.06819756,-3.02273252,-4.38633443,-3.02273252,-0.0,-0.0,,0.3100582619444445,False,3.42813406,3.4281342388007436,22.57209828,90.0,90.0,119.99999827466472,229.73025174311766,
0.0,2dm-5525,mp-1094620,mp-1094620,top-down,MgGa,Ga1 Mg1,AB,Ga-Mg,2,mp-1094620_top-down-relax,156,P3m1,Ga|Mg,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-13.55098517,-2.2584975283333333,-0.44644139,-0.07440689833333333,-2.2584975283333333,-0.07440689833333333,0.0394739,0.0394739,0.12356304333333334,0.20426889104166657,False,3.10076642,3.10076666920179,31.36838365,90.0,90.0,120.00000800969843,261.1926049960827,
0.0,2dm-5526,mp-565766,mp-565766,top-down,CuWO3F2,Cu1 F2 O3 W1,ABC2D3,Cu-F-O-W,4,mp-565766_top-down-relax,51,Pmma,Cu|F|O|W,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-83.01478083,-5.929627202142858,-65.42965385,-4.673546703571428,-5.929627202142858,-4.673546703571428,2.0016731,2.0016731,0.23647103357142996,0.15645029357142626,True,3.85192529,9.11367371,28.630575,90.0,90.0,90.0,1005.0817822948574,
0.0,2dm-5527,mp-7263,mp-7263,top-down,CaGaN,Ca1 Ga1 N1,ABC,Ca-Ga-N,3,mp-7263_top-down-relax,129,P4/nmm,Ca|Ga|N,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-29.16040221,-4.860067035,-21.43761007,-3.572935011666667,-4.860067035,-3.572935011666667,4.55e-05,4.55e-05,0.33312968166666623,0.27763342812499925,False,3.5541265,3.5541265,26.3162698,90.0,90.0,90.0,332.42225628804226,
1.991,2dm-5528,mp-996969,mp-996969,top-down,AgBiO2,Ag1 Bi1 O2,ABC2,Ag-Bi-O,3,mp-996969_top-down-relax,11,P2_1/m,Ag|Bi|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.991,-0.9043,-2.8953,False,False,-39.36855077,-4.92106884625,-29.38884564,-3.673605705,-4.92106884625,-3.673605705,-0.0,-0.0,0.10732018750000005,0.04111651349999956,False,3.52016641,6.6794350863430445,23.757028007860956,89.7854797580966,90.0,90.0,558.5885043174899,
0.0,2dm-5529,mp-2128,mp-2128,top-down,Sn4Pd,Pd1 Sn4,AB4,Pd-Sn,2,mp-2128_top-down-relax,125,P4/nbm,Pd|Sn,125,P4/nbm,4/mmm,tetragonal,spglib,P 4 2 -1ab,0.0,,,False,True,-43.24834002,-4.324834002,-20.59377747,-2.059377747,-4.324834002,-2.059377747,-2.4e-06,-2.4e-06,0.23982790900000017,0.15132141999999948,False,6.60843848,6.64390196,22.54156181,90.0,90.0,90.0,989.7056960601759,
1.9658999999999995,2dm-5530,mp-626876,mp-626876,top-down,U(HO2)2,H2 O4 U1,AB2C4,H-O-U,3,mp-626876_top-down-relax,53,Pmna,H|O|U,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,1.9658999999999995,-2.3277,-4.2936,True,False,-103.33057327,-7.380755233571429,-95.40607037,-6.814719312142857,-7.380755233571429,-6.814719312142857,8e-07,8e-07,0.10775577142857173,0.2477747853571426,False,3.41069503,9.28171239,25.634067,90.0,90.0,90.0,811.499974248517,
0.0,2dm-5531,mp-570197,mp-570197,top-down,Bi2Pd,Bi2 Pd1,AB2,Bi-Pd,2,mp-570197_top-down-relax,123,P4/mmm,Bi|Pd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-13.37014677,-4.45671559,-7.60469611,-2.5348987033333334,-4.45671559,-2.5348987033333334,9e-07,9e-07,0.15877906999999958,0.10271386500000013,False,3.31871555,3.31871555,23.987164,90.0,90.0,90.0,264.1915755709156,
0.0,2dm-5532,mp-20759,mp-20759,top-down,SrMnSn,Mn1 Sn1 Sr1,ABC,Mn-Sn-Sr,3,mp-20759_top-down-relax,129,P4/nmm,Mn|Sn|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-30.18658879,-5.031098131666666,-17.42686732,-2.9044778866666667,-5.031098131666666,-2.9044778866666667,7.9951742,7.9951742,0.20364000166666685,0.3722951666666683,False,4.56186577,4.56186577,25.13686156,90.0,90.0,90.0,523.1136564098852,
0.3293999999999999,2dm-5533,mp-1024947,mp-1024947,top-down,YbBi2,Bi2 Yb1,AB2,Bi-Yb,2,mp-1024947_top-down-relax,25,Pmm2,Bi|Yb,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.3293999999999999,-1.8429,-2.1723,True,False,-9.83453583,-3.27817861,-4.18632788,-1.3954426266666669,-3.27817861,-1.3954426266666669,-0.0,-0.0,0.4991976549999999,0,False,4.17541221,5.16216848,23.04799482,90.0,90.0,90.0,496.78065898560163,
1.9944000000000002,2dm-5534,mp-27723,mp-27723,top-down,USeO5,O5 Se1 U1,ABC5,O-Se-U,3,mp-27723_top-down-relax,11,P2_1/m,O|Se|U,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.9944000000000002,-3.2167,-5.2111,False,False,-107.52145006,-7.680103575714286,-97.61084022,-6.972202872857143,-7.680103575714286,-6.972202872857143,8.8e-06,8.8e-06,0.09576242499999932,0.0474153298214226,False,4.307164974697276,9.42713472,23.363511813396585,90.0,89.91395715594638,90.0,948.6562085556637,
0.0,2dm-5535,mp-21273,mp-21273,top-down,FeTe,Fe1 Te1,AB,Fe-Te,2,mp-21273_top-down-relax,129,P4/nmm,Fe|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-23.38068032,-5.84517008,-16.5556852,-4.1389213,-5.84517008,-4.1389213,4.5611696,4.5611696,0.09026655250000015,0.08676353874999965,False,3.59989231,3.59989231,24.07119085,90.0,90.0,90.0,311.94396966404986,
2.6270000000000002,2dm-5536,mp-565839,mp-565839,top-down,LaWClO4,Cl1 La1 O4 W1,ABCD4,Cl-La-O-W,4,mp-565839_top-down-relax,31,Pmn2_1,Cl|La|O|W,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.6270000000000002,-1.9842,-4.6112,False,False,-102.05676052,-7.289768608571428,-92.07227491,-6.576591065000001,-7.289768608571428,-6.576591065000001,0.0007774,0.0007774,0.11324843285714259,0.0637966383333346,True,3.88631022,6.21311795,30.02744454,90.0,90.0,90.0,725.0457923257441,
0.0,2dm-5537,mp-20049,mp-20049,top-down,LiFeP,Fe1 Li1 P1,ABC,Fe-Li-P,3,mp-20049_top-down-relax,129,P4/nmm,Fe|Li|P,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,,-34.77154786,-5.795257976666666,-27.68238351,-4.613730585,-5.795257976666666,-4.613730585,0.0452337,0.0452337,0.16395108166666716,0.07141072174242069,False,3.65810173,3.65810173,24.082825,90.0,90.0,90.0,322.2693383959125,
2.4571,2dm-5538,mp-510128,mp-510128,top-down,U(HO2)2,H2 O4 U1,AB2C4,H-O-U,3,mp-510128_top-down-relax,14,P2_1/c,H|O|U,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.4571,-3.0108,-5.4679,False,False,-105.35382154,-7.525272967142857,-97.28931081,-6.949236486428572,-7.525272967142857,-6.949236486428572,0.0,0.0,0.10937756142857058,0.10325705178571454,False,5.36554291,6.494158525057525,23.373723498211277,89.92405204778586,90.0,90.0,814.4493458153667,
0.3769999999999998,2dm-5539,mp-771783,mp-771783,top-down,Li3Co(NiO3)2,Co1 Li3 Ni2 O6,AB2C3D6,Co-Li-Ni-O,4,mp-771783_top-down-relax,10,P2/m,Co|Li|Ni|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.3769999999999998,-2.3248,-2.7018,False,False,-60.25578841,-5.021315700833333,-47.56198973,-3.9634991441666667,-5.021315700833333,-3.9634991441666667,5.9998116,5.9998116,0.14059271583333288,0.12471366972223041,True,2.77521857,5.669623599217219,24.18268941544639,89.96667043779546,90.0,90.0,380.50112486477263,
0.0,2dm-5540,mp-1095489,mp-1095489,top-down,Cu2IO3,Cu2 I1 O3,AB2C3,Cu-I-O,3,mp-1095489_top-down-relax,11,P2_1/m,Cu|I|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-53.18718431,-4.432265359166666,-35.79484697,-2.9829039141666667,-4.432265359166666,-2.9829039141666667,1.7948856,1.7948856,0.0843075316666666,0.12635609483333532,False,5.64879677,5.833703092749339,25.875992444716474,89.80692703744639,90.0,90.0,852.6971705781119,
0.0,2dm-5541,mp-6462,mp-6462,top-down,VAg(PS3)2,Ag1 P2 S6 V1,ABC2D6,Ag-P-S-V,4,mp-6462_top-down-relax,13,P2/c,Ag|P|S|V,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,True,-102.1554829,-5.107774145,-92.28938654,-4.614469327,-5.107774145,-4.614469327,0.2042351,0.2042351,0.06741381099999977,0.029059236070315464,False,5.87693504871962,10.75434141,23.82961,90.0,89.96676476399786,90.0,1506.0922444052608,
0.4013,2dm-5542,mp-7505,mp-7505,top-down,K2P2Pd,K2 P2 Pd1,AB2C2,K-P-Pd,3,mp-7505_top-down-relax,51,Pmma,K|P|Pd,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.4013,0.1998,-0.2015,False,False,-40.51786733,-4.051786733,-30.61928357,-3.061928357,-4.051786733,-3.061928357,-0.0,-0.0,,0.005549397333333594,False,5.68286604,6.2944513,26.051737,90.0,90.0,90.0,931.8842714393376,
0.0,2dm-5543,mp-7090,mp-7090,top-down,NaMgSb,Mg1 Na1 Sb1,ABC,Mg-Na-Sb,3,mp-7090_top-down-relax,129,P4/nmm,Mg|Na|Sb,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-14.23925924,-2.3732098733333333,-5.8510405,-0.9751734166666667,-2.3732098733333333,-0.9751734166666667,-4.67e-05,-4.67e-05,0.5192811583333333,0.3712618305555564,False,4.85546561,4.85546561,26.89638169,90.0,90.0,90.0,634.0968915632168,
0.0,2dm-5544,mp-777546,mp-777546,top-down,NaSnO,Na1 O1 Sn1,ABC,Na-O-Sn,3,mp-777546_top-down-relax,129,P4/nmm,Na|O|Sn,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-25.88298732,-4.31383122,-17.07033312,-2.8450555200000003,-4.31383122,-2.8450555200000003,1.3e-06,1.3e-06,0.25548788833333314,0.32414005020833514,False,3.84410359,3.84410359,27.97068071,90.0,90.0,90.0,413.3264524677086,
0.2542000000000002,2dm-5545,mp-30282,mp-30282,top-down,La2I5,I5 La2,A2B5,I-La,2,mp-30282_top-down-relax,11,P2_1/m,I|La,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.2542000000000002,-1.0735,-1.3277,False,False,-55.98912803,-3.9992234307142858,-48.01417847,-3.429584176428571,-3.9992234307142858,-3.429584176428571,2.0015459,2.0015459,,0,False,4.37891058,17.00590542,25.801607,90.0,90.0,90.0,1921.3770194998679,
1.5337000000000003,2dm-5546,mp-1079559,mp-1079559,top-down,CdPSe3,Cd1 P1 Se3,ABC3,Cd-P-Se,3,mp-1079559_top-down-relax,147,P-3,Cd|P|Se,147,P-3,-3,trigonal,spglib,-P 3,1.5337000000000003,-1.9807,-3.5144,False,False,-36.68509241,-3.668509241,-30.22517933,-3.022517933,-3.668509241,-3.022517933,0.0,0.0,0.07643046199999981,0,False,6.58616809,6.5861678713968415,23.593658,90.0,90.0,59.99999886527417,886.3219666906461,
0.0,2dm-5547,mvc-11834,mvc-11834,top-down,BaTlCuO4,Ba1 Cu1 O4 Tl1,ABCD4,Ba-Cu-O-Tl,4,mvc-11834_top-down-relax,123,P4/mmm,Ba|Cu|O|Tl,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-66.48310524,-4.7487932314285715,-49.80204896,-3.5572892114285715,-4.7487932314285715,-3.5572892114285715,-0.0013042,-0.0013042,0.40826873714285705,0.510896820178548,False,3.73779359,3.73779359,37.61548355,90.0,90.0,90.0,525.5297168860076,
3.8708,2dm-5548,mp-27373,mp-27373,top-down,SnClF,Cl1 F1 Sn1,ABC,Cl-F-Sn,3,mp-27373_top-down-relax,11,P2_1/m,Cl|F|Sn,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.8708,-0.7325,-4.6033,False,False,-25.29824706,-4.2163745100000005,-18.46923492,-3.0782058200000004,-4.2163745100000005,-3.0782058200000004,-0.0,-0.0,,0.002339135833333117,False,4.36938111,6.00580133,22.876718,90.0,90.0,90.0,600.3224810479546,
0.0,2dm-5549,mp-1025350,mp-1025350,top-down,Nb2CoS4,Co1 Nb2 S4,AB2C4,Co-Nb-S,3,mp-1025350_top-down-relax,164,P-3m1,Co|Nb|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-47.52747147,-6.789638781428572,-41.93907527,-5.991296467142857,-6.789638781428572,-5.991296467142857,0.0002049,0.0002049,0.045554282857143136,0.41320280238095464,False,3.3089862,3.3089859477294765,30.3053561,90.0,90.0,120.00001251887397,287.36895402343254,
0.0,2dm-5550,mp-1025472,mp-1025472,top-down,NpTe3,Np1 Te3,AB3,Np-Te,2,mp-1025472_top-down-relax,51,Pmma,Np|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-45.69395853,-5.71174481625,-39.18770757,-4.89846344625,-5.71174481625,-4.89846344625,3.0536249,3.0536249,0.053076455000000244,0.35539941874999936,False,4.23276579,4.11471642,30.61283927,90.0,90.0,90.0,533.1725223092858,
0.0,2dm-5551,mp-25119,mp-25119,top-down,VPbO3,O3 Pb1 V1,ABC3,O-Pb-V,3,mp-25119_top-down-relax,99,P4mm,O|Pb|V,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,True,-32.57569219,-6.515138437999999,-26.66737053,-5.333474106,-6.515138437999999,-5.333474106,0.0011402,0.0011402,0.46483188400000053,0.39364948424999824,True,3.84656233,3.84656233,23.41683081,90.0,90.0,90.0,346.4764065182463,
0.0,2dm-5552,mp-972889,mp-972889,top-down,ScSn3,Sc1 Sn3,AB3,Sc-Sn,2,mp-972889_top-down-relax,191,P6/mmm,Sc|Sn,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-17.08819498,-4.272048745,-7.7954647,-1.948866175,-4.272048745,-1.948866175,2.59e-05,2.59e-05,0.6919529037499998,0.6681261349999996,False,6.06543315,6.065433854019864,20.02398985,90.0,90.0,120.0000015596818,637.9768688725275,
0.4253,2dm-5553,mp-29413,mp-29413,top-down,Rb3Nb2Br9,Br9 Nb2 Rb3,A2B3C9,Br-Nb-Rb,3,mp-29413_top-down-relax,187,P-6m2,Br|Nb|Rb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.4253,-0.3912,-0.8165,False,False,-53.88587821,-3.8489913007142857,-43.73462812,-3.1239020085714286,-3.8489913007142857,-3.1239020085714286,2.0066824,2.0066824,0.2339581157142856,0.13622024339285543,False,7.83155362,7.831552871152064,31.62203545,90.0,90.0,119.9999989391576,1679.640227608276,
0.4231,2dm-5554,mp-8147,mp-8147,top-down,K2As2Pd,As2 K2 Pd1,AB2C2,As-K-Pd,3,mp-8147_top-down-relax,51,Pmma,As|K|Pd,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.4231,-0.0116,-0.4347,True,False,-37.56630757,-3.756630757,-26.56658701,-2.656658701,-3.756630757,-2.656658701,-0.0,-0.0,0.15657981099999985,0,False,5.79607714,6.43488998,26.0106495,90.0,90.0,90.0,970.1222821645376,
0.0,2dm-5555,mvc-13314,mvc-13314,top-down,Ba2Mn2TlO7,Ba2 Mn2 O7 Tl1,AB2C2D7,Ba-Mn-O-Tl,4,mvc-13314_top-down-relax,123,P4/mmm,Ba|Mn|O|Tl,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-74.43149417,-6.202624514166666,-62.03663058,-5.169719215,-6.202624514166666,-5.169719215,7.5031384,7.5031384,,0.2683705404513814,True,3.77032384,3.77032384,30.19600883,90.0,90.0,90.0,429.2465882798996,
0.0,2dm-5556,mvc-619,mvc-619,top-down,Ba(BiO2)4,Ba1 Bi4 O8,AB4C8,Ba-Bi-O,3,mvc-619_top-down-relax,162,P-31m,Ba|Bi|O,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,True,-71.63072299,-5.510055614615384,-59.02708542,-4.540545032307692,-5.510055614615384,-4.540545032307692,0.7127914,0.7127914,0.04607184230769246,0.294441633749984,False,6.4444004,6.444399985556101,24.142621,90.0,90.0,120.000002127381,868.3204774670871,
0.0,2dm-5557,mp-1021342,mp-1021342,top-down,LiMg6C,C1 Li1 Mg6,ABC6,C-Li-Mg,3,mp-1021342_top-down-relax,25,Pmm2,C|Li|Mg,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,True,-16.81211442,-2.1015143025,-5.10159657,-0.63769957125,-2.1015143025,-0.63769957125,7.2e-06,7.2e-06,0.25227833,0.5132318928124997,False,3.31396508,8.478342,22.9292588,90.0,90.0,90.0,644.2417639621233,
0.0,2dm-5558,mp-1039492,mp-1039492,top-down,CeMg2,Ce1 Mg2,AB2,Ce-Mg,2,mp-1039492_top-down-relax,187,P-6m2,Ce|Mg,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-8.31028322,-2.770094406666667,-2.77954224,-0.92651408,-2.770094406666667,-0.92651408,-0.2686493,-0.2686493,0.2910155000000001,0.28921909888888875,False,3.10337468,3.1033745757812885,25.882754,90.0,90.0,120.00000111089626,215.87856464423464,
0.0,2dm-5559,mp-996978,mp-996978,top-down,CuAuO2,Au1 Cu1 O2,ABC2,Au-Cu-O,3,mp-996978_top-down-relax,10,P2/m,Au|Cu|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-18.51436278,-4.628590695,-12.1090626,-3.02726565,-4.628590695,-3.02726565,0.050276,0.050276,0.18214692750000028,0.007355460000000313,False,2.80814738,6.087122810848051,20.90634824252386,89.97150167731766,90.0,90.0,357.363413355575,
2.2075,2dm-5560,mp-24029,mp-24029,top-down,Na2H10SO5,H10 Na2 O5 S1,AB2C5D10,H-Na-O-S,4,mp-24029_top-down-relax,51,Pmma,H|Na|O|S,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.2075,-0.8798,-3.0873,False,False,-166.45280039,-4.623688899722222,-154.54588533,-4.292941259166667,-4.623688899722222,-4.292941259166667,0.0,0.0,0.08924869083333409,0.06513188597222186,False,6.4677531,8.54256089,24.798933,90.0,90.0,90.0,1370.170179016878,
0.0,2dm-5561,mp-560676,mp-560676,top-down,CrAgS2,Ag1 Cr1 S2,ABC2,Ag-Cr-S,3,mp-560676_top-down-relax,156,P3m1,Ag|Cr|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-22.17295533,-5.5432388325,-17.60908234,-4.402270585,-5.5432388325,-4.402270585,-2.8e-06,-2.8e-06,,0.10721971749999959,False,3.00121246,3.0012125011237463,25.764018,90.0,90.0,60.00000045327099,200.9729998807396,
0.0,2dm-5562,mp-9391,mp-9391,top-down,TaNi2Te3,Ni2 Ta1 Te3,AB2C3,Ni-Ta-Te,3,mp-9391_top-down-relax,11,P2_1/m,Ni|Ta|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-69.92308273,-5.826923560833333,-50.56334092,-4.213611743333334,-5.826923560833333,-4.213611743333334,3.8e-06,3.8e-06,0.07940463916666651,0,False,3.7069655,10.70138317049275,23.94795809227382,90.01185243863824,90.0,90.0,950.0072921480529,
0.09679999999999989,2dm-5563,mp-867680,mp-867680,top-down,NaTlO,Na1 O1 Tl1,ABC,Na-O-Tl,3,mp-867680_top-down-relax,6,Pm,Na|O|Tl,6,Pm,m,monoclinic,spglib,P -2y,0.09679999999999989,-0.9281,-1.0249,False,,,,-28.20800681,-2.3506672341666666,,-2.3506672341666666,-0.0,-0.0,0.0250235683333333,,False,3.61134499,6.069239903128099,28.166057708660226,89.25253452293326,90.0,90.0,617.2944751639126,
0.0,2dm-5564,mp-753380,mp-753380,top-down,La(BiO2)2,Bi2 La1 O4,AB2C4,Bi-La-O,3,mp-753380_top-down-relax,164,P-3m1,Bi|La|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-45.15367065,-6.450524378571429,-38.81989828,-5.545699754285714,-6.450524378571429,-5.545699754285714,1.0010998,1.0010998,0.11050865571428581,0.16881563541666456,False,4.0133426,4.013342587559219,26.08801184,90.0,90.0,60.00000813989684,363.90172881096584,
1.662,2dm-5565,mp-9272,mp-9272,top-down,TlPt2S3,Pt2 S3 Tl1,AB2C3,Pt-S-Tl,3,mp-9272_top-down-relax,164,P-3m1,Pt|S|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.662,-1.1959,-2.8579,False,False,-58.75316735,-4.896097279166667,-47.55376444,-3.9628137033333335,-4.896097279166667,-3.9628137033333335,0.0,0.0,0.10584073833333374,0,False,7.1078557,7.107855170590744,24.608682,90.0,90.0,119.99999780988556,1076.703607033951,
0.0,2dm-5566,mp-28667,mp-28667,top-down,Ta(NiTe)2,Ni2 Ta1 Te2,AB2C2,Ni-Ta-Te,3,mp-28667_top-down-relax,51,Pmma,Ni|Ta|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-63.06181516,-6.3061815160000005,-44.80050718,-4.480050717999999,-6.3061815160000005,-4.480050717999999,-1.6e-06,-1.6e-06,0.054020944000001236,0,False,3.54552857,6.50884059,25.49067859,90.0,90.0,90.0,588.2555340791506,
1.4659,2dm-5567,mp-569126,mp-569126,top-down,AgBi(PSe3)2,Ag1 Bi1 P2 Se6,ABC2D6,Ag-Bi-P-Se,4,mp-569126_top-down-relax,143,P3,Ag|Bi|P|Se,143,P3,3,trigonal,spglib,P 3,1.4659,-1.7793,-3.2452,False,False,-40.32316363,-4.0323163630000005,-34.47704893,-3.447704893,-4.0323163630000005,-3.447704893,-0.0,-0.0,0.08147972199999964,0,False,6.70528234,6.705283035148175,23.69358326,90.0,90.0,59.999998496048974,922.5619837293807,
0.0,2dm-5568,mvc-15887,mvc-15887,top-down,AlCrF5,Al1 Cr1 F5,ABC5,Al-Cr-F,3,mvc-15887_top-down-relax,47,Pmmm,Al|Cr|F,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-38.19109259,-5.4558703699999995,-30.71417533,-4.387739332857143,-5.4558703699999995,-4.387739332857143,4.5356862,4.5356862,0.7234783199999999,0.6218235678571444,True,3.70266775,7.60992406,22.945086,90.0,90.0,90.0,646.5241562308785,
0.0,2dm-5569,mp-1078991,mp-1078991,top-down,ErTe3,Er1 Te3,AB3,Er-Te,2,mp-1078991_top-down-relax,129,P4/nmm,Er|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-35.0433338,-4.380416725,-28.90650071,-3.61331258875,-4.380416725,-3.61331258875,1.04e-05,1.04e-05,0.0576555700000001,0,False,4.3351443,4.33521046,28.93870516,90.0,90.0,90.0,543.8671638432409,
3.4167,2dm-5570,mp-31367,mp-31367,top-down,LiClO2,Cl1 Li1 O2,ABC2,Cl-Li-O,3,mp-31367_top-down-relax,113,P-42_1m,Cl|Li|O,113,P-42_1m,-42m,tetragonal,spglib,P -4 2ab,3.4167,-0.556,-3.9727,True,False,-33.20412014,-4.1505150175,-28.83298097,-3.60412262125,-4.1505150175,-3.60412262125,-0.0,-0.0,0.06387264062499964,0.12329182250000059,False,4.73440628,4.73440628,23.75641368,90.0,90.0,90.0,532.4905771622975,
3.0306,2dm-5571,mp-510293,mp-510293,top-down,Pb3SeO5,O5 Pb3 Se1,AB3C5,O-Pb-Se,3,mp-510293_top-down-relax,26,Pmc2_1,O|Pb|Se,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,3.0306,-0.4589,-3.4895,False,False,-97.50325316,-5.416847397777778,-78.97033873,-4.387241040555555,-5.416847397777778,-4.387241040555555,0.0,0.0,0.1301694111111118,0.03503906722222272,False,5.74709058,10.69166371,25.06792163,90.0,90.0,90.0,1540.3225045527267,
2.52,2dm-5572,mp-861182,mp-861182,top-down,Li4TiS4,Li4 S4 Ti1,AB4C4,Li-S-Ti,3,mp-861182_top-down-relax,111,P-42m,Li|S|Ti,111,P-42m,-42m,tetragonal,spglib,P -4 2,2.52,-0.5436,-3.0636,False,False,-42.25501838,-4.695002042222223,-37.61545284,-4.179494760000001,-4.695002042222223,-4.179494760000001,-0.0,-0.0,0.2601608911111102,0.19252372999999956,False,5.93401389,5.93401389,24.94154935,90.0,90.0,90.0,878.2548264361944,
3.3044999999999995,2dm-5573,mp-696291,mp-696291,top-down,ZnH4(NO4)2,H4 N2 O8 Zn1,AB2C4D8,H-N-O-Zn,4,mp-696291_top-down-relax,14,P2_1/c,H|N|O|Zn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.3044999999999995,-2.2898,-5.5943,False,False,-163.91372501,-5.463790833666667,-148.464202,-4.948806733333333,-5.463790833666667,-4.948806733333333,-0.0,-0.0,0.05592649666666727,0.021019834666666348,False,5.81512729,8.310959779815338,24.856884173708462,90.13329211765641,90.0,90.0,1201.312288607574,
0.7896000000000001,2dm-5574,mp-644497,mp-644497,top-down,BaTiO3,Ba1 O3 Ti1,ABC3,Ba-O-Ti,3,mp-644497_top-down-relax,25,Pmm2,Ba|O|Ti,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.7896000000000001,-4.5957,-5.3853,False,False,-36.27899878,-7.255799756,-31.47465213,-6.294930426,-7.255799756,-6.294930426,-3.9e-06,-3.9e-06,0.12108162000000089,0.7553961440000148,False,3.86812936,6.42892352,22.790131,90.0,90.0,90.0,566.7428769343848,
0.8125000000000004,2dm-5575,mp-762860,mp-762860,top-down,LiCoSiO4,Co1 Li1 O4 Si1,ABCD4,Co-Li-O-Si,4,mp-762860_top-down-relax,11,P2_1/m,Co|Li|O|Si,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.8125000000000004,-3.3718,-4.1843,False,False,-90.51576443,-6.465411745,-80.95359531,-5.782399665,-6.465411745,-5.782399665,8.0096839,8.0096839,,0.18500745350001324,True,4.69402953401032,6.24865498,24.398928065368892,90.0,89.93760951530605,90.0,715.6535873805719,
3.3289,2dm-5576,mp-754636,mp-754636,top-down,ErBiO3,Bi1 Er1 O3,ABC3,Bi-Er-O,3,mp-754636_top-down-relax,147,P-3,Bi|Er|O,147,P-3,-3,trigonal,spglib,-P 3,3.3289,0.1507,-3.1782,False,False,-68.89928413,-6.889928413,-58.40384327,-5.840384327000001,-6.889928413,-5.840384327000001,0.0,0.0,0.2917546159999995,0.2067553161249993,False,5.99164249,5.991642844443728,25.74889846,90.0,90.0,59.999990844914905,800.5363482862876,
0.0,2dm-5577,mp-25775,mp-25775,top-down,Tl3(MoO4)2,Mo2 O8 Tl3,A2B3C8,Mo-O-Tl,3,mp-25775_top-down-relax,156,P3m1,Mo|O|Tl,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-76.48958114,-5.883813933846154,-62.01230637,-4.770177413076923,-5.883813933846154,-4.770177413076923,0.6374466,0.6374466,0.08038889923076908,0.13975234543269455,True,6.1013411,6.101340685668146,27.578788,90.0,90.0,119.99999682467397,889.1118590690393,
1.7993,2dm-5578,mp-13385,mp-13385,top-down,TmAg(PSe3)2,Ag1 P2 Se6 Tm1,ABC2D6,Ag-P-Se-Tm,4,mp-13385_top-down-relax,149,P312,Ag|P|Se|Tm,149,P312,32,trigonal,spglib,P 3 2,1.7993,-1.6727,-3.472,False,False,-44.5699554,-4.456995539999999,-38.71109521,-3.871109521,-4.456995539999999,-3.871109521,0.0,0.0,0.0778938065000001,0,False,6.60751473,6.607515829420991,23.602733,90.0,90.0,119.99999955232458,892.4199686417982,
0.0,2dm-5579,mp-22231,mp-22231,top-down,UTe3,Te3 U1,AB3,Te-U,2,mp-22231_top-down-relax,129,P4/nmm,Te|U,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-45.51631885,-5.68953985625,-39.57323343,-4.94665417875,-5.68953985625,-4.94665417875,4.7429519,4.7429519,0.04756646500000006,0.016492367500000604,False,4.4015591,4.45426392,28.82106,90.0,90.0,90.0,565.0572258233389,
0.0,2dm-5580,mp-13207,mp-13207,top-down,CeZnPO,Ce1 O1 P1 Zn1,ABCD,Ce-O-P-Zn,4,mp-13207_top-down-relax,164,P-3m1,Ce|O|P|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-48.80438487,-6.10054810875,-40.07001073,-5.00875134125,-6.10054810875,-5.00875134125,2.0196661,2.0196661,,0.04586518541666518,False,3.95531955,3.955320195538068,28.507869,90.0,90.0,59.999997119143686,386.241198621481,
0.0,2dm-5581,mp-753368,mp-753368,top-down,YbIO,I1 O1 Yb1,ABC,I-O-Yb,3,mp-753368_top-down-relax,14,P2_1/c,I|O|Yb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-55.60986988,-4.634155823333333,-45.50977637,-3.7924813641666666,-4.634155823333333,-3.7924813641666666,0.0346877,0.0346877,0.046081503333333274,0.2253968833333353,False,5.26199902,6.07598997,27.405809,90.0,90.0,90.0,876.2145040297853,
2.0855,2dm-5582,mp-571558,mp-571558,top-down,HgBr2,Br2 Hg1,AB2,Br-Hg,2,mp-571558_top-down-relax,147,P-3,Br|Hg,147,P-3,-3,trigonal,spglib,-P 3,2.0855,-2.9324,-5.0179,True,False,-14.56863855,-1.6187376166666665,-7.2820631,-0.8091181222222222,-1.6187376166666665,-0.8091181222222222,-0.0,-0.0,0.08173477444444444,0.045901395000000234,False,7.05967116,7.059671958259591,23.12378015,90.0,90.0,120.00000094530158,998.064141306119,
1.8118000000000003,2dm-5583,mp-25057,mp-25057,top-down,VMoO5,Mo1 O5 V1,ABC5,Mo-O-V,3,mp-25057_top-down-relax,85,P4/n,Mo|O|V,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,1.8118000000000003,-3.7609,-5.5727,True,False,-102.16208096,-7.297291497142857,-87.69357343,-6.263826673571429,-7.297291497142857,-6.263826673571429,2.0125424,2.0125424,0.1389458121428575,0.05254234089286847,True,6.68713177,6.68713177,26.335502,90.0,90.0,90.0,1177.6639023326738,
0.0,2dm-5584,mp-1018798,mp-1018798,top-down,MgCuGe,Cu1 Ge1 Mg1,ABC,Cu-Ge-Mg,3,mp-1018798_top-down-relax,129,P4/nmm,Cu|Ge|Mg,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-14.91866211,-2.486443685,0.0725864,0.012097733333333333,-2.486443685,0.012097733333333333,6.3e-06,6.3e-06,0.8611724433333333,1.0942384347222225,False,3.79821454,3.79821454,28.671055,90.0,90.0,90.0,413.6210738333836,
0.0,2dm-5585,mvc-3029,mvc-3029,top-down,Mg2Co3O8,Co3 Mg2 O8,A2B3C8,Co-Mg-O,3,mvc-3029_top-down-relax,10,P2/m,Co|Mg|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-70.80330084,-5.446407756923078,-57.64138639,-4.433952799230769,-5.446407756923078,-4.433952799230769,10.0972373,10.0972373,,0.3678628137019233,True,5.10358289,5.75647762,24.266878,90.0,90.0,90.0,712.9283747215169,
0.0,2dm-5586,mp-764332,mp-764332,top-down,LiMn5O5F,F1 Li1 Mn5 O5,ABC5D5,F-Li-Mn-O,4,mp-764332_top-down-relax,156,P3m1,F|Li|Mn|O,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-83.77586508,-6.98132209,-66.68916714,-5.557430595,-6.98132209,-5.557430595,24.3851117,24.3851117,0.3047618466666675,0.37309191666666486,True,3.43536898,3.435471573860255,35.75715618007864,89.9984219610816,90.0,119.99900251245947,365.4750357705141,
3.7120999999999995,2dm-5587,mp-778296,mp-778296,top-down,LiNiPO4,Li1 Ni1 O4 P1,ABCD4,Li-Ni-O-P,4,mp-778296_top-down-relax,11,P2_1/m,Li|Ni|O|P,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.7120999999999995,-0.4043,-4.1164,False,False,-86.66026299,-6.190018785,-74.80247209,-5.343033720714286,-6.190018785,-5.343033720714286,3.999557,3.999557,0.11262362035714268,0.08298998035714256,True,4.6914546190976205,6.13737702,23.151576622617043,90.0,90.20840971205331,90.0,666.6041626941632,
2.7005999999999997,2dm-5588,mp-753720,mp-753720,top-down,Li3BiS3,Bi1 Li3 S3,AB3C3,Bi-Li-S,3,mp-753720_top-down-relax,147,P-3,Bi|Li|S,147,P-3,-3,trigonal,spglib,-P 3,2.7005999999999997,-0.5479,-3.2485,False,False,-56.21028238,-4.0150201700000006,-48.61147274,-3.472248052857143,-4.0150201700000006,-3.472248052857143,0.0,0.0,0.1681366907142854,0.11543994928571344,False,7.10107151,7.101070857612839,26.445988,90.0,90.0,60.00000158522283,1154.8834761076814,
1.0579,2dm-5589,mp-28126,mp-28126,top-down,K2GeTe4,Ge1 K2 Te4,AB2C4,Ge-K-Te,3,mp-28126_top-down-relax,14,P2_1/c,Ge|K|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.0579,-0.6992,-1.7571,True,False,-92.4627613,-3.3022414749999998,-64.66385336,-2.3094233342857144,-3.3022414749999998,-2.3094233342857144,-0.0,-0.0,,0.0139866873809531,False,8.36832002,9.919132599414658,30.76534279968587,89.77091693077209,90.0,90.0,2553.702274127449,
0.0,2dm-5590,mp-18767,mp-18767,top-down,LiMnO2,Li1 Mn1 O2,ABC2,Li-Mn-O,3,mp-18767_top-down-relax,59,Pmmn,Li|Mn|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-49.87190458,-6.2339880725,-41.68731364,-5.210914205,-6.2339880725,-5.210914205,7.5754123,7.5754123,,0.3876036875000004,True,2.89916895,4.33393005,25.932346,90.0,90.0,90.0,325.8346225730449,
0.14900000000000002,2dm-5591,mp-618813,mp-618813,top-down,Gd2Br3,Br3 Gd2,A2B3,Br-Gd,2,mp-618813_top-down-relax,12,C2/m,Br|Gd,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.14900000000000002,-1.286,-1.435,False,False,-81.41066016,-8.141066016,-66.47363093,-6.647363093,-8.141066016,-6.647363093,27.9969266,27.9969266,0.10029087900000011,0.009435937000001005,False,3.93792778,10.073977565456309,25.613969669771045,89.98905946668594,90.0,78.72896430003281,996.524090231197,
0.0,2dm-5592,mp-648086,mp-648086,top-down,GdGa2Co,Co1 Ga2 Gd1,ABC2,Co-Ga-Gd,3,mp-648086_top-down-relax,123,P4/mmm,Co|Ga|Gd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-55.88810963,-6.98601370375,-35.65336922,-4.4566711525,-6.98601370375,-4.4566711525,15.4315707,15.4315707,,0.31610555124999973,False,3.977922962562098,3.9983451985853398,27.487691,90.0,90.0,89.9627528875817,437.1946340164835,
0.0,2dm-5593,mp-22880,mp-22880,top-down,FeBr2,Br2 Fe1,AB2,Br-Fe,2,mp-22880_top-down-relax,164,P-3m1,Br|Fe,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-13.04359662,-4.34786554,-9.46861858,-3.156206193333333,-4.34786554,-3.156206193333333,3.999431,3.999431,0.07347294666666704,0,False,3.69301108,3.6930116872260386,22.99915,90.0,90.0,120.00000318393406,271.64623879186115,
0.0,2dm-5594,mp-675369,mp-675369,top-down,NaNO2,N1 Na1 O2,ABC2,N-Na-O,3,mp-675369_top-down-relax,11,P2_1/m,N|Na|O,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-32.90051937,-4.11256492125,-26.5223997,-3.3152999625,-4.11256492125,-3.3152999625,7.9832031,7.9832031,1.6773027987499995,1.65751568625,False,4.49811219,4.78100022,26.357846,90.0,90.0,90.0,566.8380079585855,
3.7282999999999995,2dm-5595,mp-24097,mp-24097,top-down,Mg3Si2H4O9,H4 Mg3 O9 Si2,A2B3C4D9,H-Mg-O-Si,4,mp-24097_top-down-relax,157,P31m,H|Mg|O|Si,157,P31m,3m,trigonal,spglib,P 3 -2,3.7282999999999995,-0.4228,-4.1511,True,False,-113.71485416,-6.317491897777778,-104.65271826,-5.814039903333334,-6.317491897777778,-5.814039903333334,0.0,0.0,0.05184003444444407,0.02623922833333392,False,5.3622543,5.36225459847363,25.37746,90.0,90.0,119.99999815871705,631.9367730571362,
0.0,2dm-5596,mp-973938,mp-973938,top-down,LuCoGe2,Co1 Ge2 Lu1,ABC2,Co-Ge-Lu,3,mp-973938_top-down-relax,129,P4/nmm,Co|Ge|Lu,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-43.67082558,-5.4588531975,-26.38579987,-3.29822498375,-5.4588531975,-3.29822498375,-7.02e-05,-7.02e-05,0.34242126625000013,0.33816616874999994,False,4.00139328,4.00657856,26.878217,90.0,90.0,90.0,430.90879374135557,
2.9749,2dm-5597,mp-9018,mp-9018,top-down,LiCdPO4,Cd1 Li1 O4 P1,ABCD4,Cd-Li-O-P,4,mp-9018_top-down-relax,11,P2_1/m,Cd|Li|O|P,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.9749,-2.0298,-5.0047,False,False,-82.49122748,-5.892230534285715,-72.20902265,-5.157787332142857,-5.892230534285715,-5.157787332142857,-0.0,-0.0,,0.16247589003968077,False,4.94278808,6.40159668,24.73152,90.0,90.0,90.0,782.5482208541736,
0.0,2dm-5598,mvc-3169,mvc-3169,top-down,Ba2Mn3Tl2O10,Ba2 Mn3 O10 Tl2,A2B2C3D10,Ba-Mn-O-Tl,4,mvc-3169_top-down-relax,1,P1,Ba|Mn|O|Tl,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-100.27341883,-5.898436401764705,-81.64043794,-4.802378702352941,-5.898436401764705,-4.802378702352941,11.1672202,11.1672202,,0.45818115268995285,True,3.7665429716246996,3.7713729205380773,39.991469,90.0,90.0,90.02269897478274,568.0802989278219,
0.0,2dm-5599,mp-755349,mp-755349,top-down,Cu3OF5,Cu3 F5 O1,AB3C5,Cu-F-O,3,mp-755349_top-down-relax,2,P-1,Cu|F|O,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-75.50718667,-4.194843703888889,-45.93916341,-2.552175745,-4.194843703888889,-2.552175745,0.589955,0.589955,0.07264717222222217,0.060678540243055856,False,4.489983780997102,5.30324729978392,26.761298,90.0,90.0,88.15233081241516,636.8951904179037,
1.9014,2dm-5600,mp-29022,mp-29022,top-down,K2GeSe4,Ge1 K2 Se4,AB2C4,Ge-K-Se,3,mp-29022_top-down-relax,14,P2_1/c,Ge|K|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.9014,-0.7459,-2.6473,False,False,-103.71405548,-3.70407341,-78.89924666,-2.817830237857143,-3.70407341,-2.817830237857143,0.0,0.0,,0.012955625200895327,False,7.99571159,9.00977211,29.884509,90.0,90.0,90.0,2152.8662600642183,
2.5275,2dm-5601,mp-560607,mp-560607,top-down,Sb2O3,O3 Sb2,A2B3,O-Sb,2,mp-560607_top-down-relax,59,Pmmn,O|Sb,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.5275,-1.4737,-4.0012,False,False,-57.62801148,-5.762801147999999,-51.87999523,-5.187999523,-5.762801147999999,-5.187999523,-0.0,-0.0,0.1344789750000004,0.19481269150000102,False,3.37307784,12.89823165,20.303773,90.0,90.0,90.0,883.3509598097551,
4.2978000000000005,2dm-5602,mp-707135,mp-707135,top-down,Al2Si4O11,Al2 O11 Si4,A2B4C11,Al-O-Si,3,mp-707135_top-down-relax,12,C2/m,Al|O|Si,12,C2/m,2/m,monoclinic,spglib,-C 2y,4.2978000000000005,0.5608,-3.737,True,False,-131.92471891,-7.7602775829411765,-125.45931462,-7.379959683529412,-7.7602775829411765,-7.379959683529412,0.0,0.0,0.02149694176470529,0.03115834367646997,False,5.239079612438627,5.2418935071958686,26.756547,89.87879315517695,90.01800103483943,61.21427148667294,644.002211372883,
2.1352,2dm-5603,mvc-13684,mvc-13684,top-down,CaV2O5,Ca1 O5 V2,AB2C5,Ca-O-V,3,mvc-13684_top-down-relax,59,Pmmn,Ca|O|V,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.1352,-2.3254,-4.4606,False,False,-117.70860503,-7.356787814375,-100.68522832,-6.29282677,-7.356787814375,-6.29282677,4.0283414,4.0283414,,0.1915446964843781,True,3.99034794,9.89216828,24.392128,90.0,90.0,90.0,962.8351839870437,
2.1268000000000002,2dm-5604,mp-23553,mp-23553,top-down,GeBi2O5,Bi2 Ge1 O5,AB2C5,Bi-Ge-O,3,mp-23553_top-down-relax,26,Pmc2_1,Bi|Ge|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,2.1268000000000002,-0.6154,-2.7422,False,False,-94.95199577,-5.934499735625,-77.5624311,-4.84765194375,-5.934499735625,-4.84765194375,0.0,0.0,,0.147818164895833,False,3.99377742,10.72876467,26.693379,90.0,90.0,90.0,1143.7658602489003,
3.0797000000000003,2dm-5605,mp-696946,mp-696946,top-down,BaSn2(HO2)2,Ba1 H2 O4 Sn2,AB2C2D4,Ba-H-O-Sn,4,mp-696946_top-down-relax,4,P2_1,Ba|H|O|Sn,4,P2_1,2,monoclinic,spglib,P 2yb,3.0797000000000003,-0.1468,-3.2265,False,False,-101.36912047,-5.631617803888889,-86.57136402,-4.809520223333333,-5.631617803888889,-4.809520223333333,-0.0,-0.0,,0,False,5.775605,7.204338569103285,25.80477,90.09920520862532,90.0,90.0,1073.7197450499195,
1.4497999999999998,2dm-5606,mp-571169,mp-571169,top-down,InBi2Se4Br,Bi2 Br1 In1 Se4,ABC2D4,Bi-Br-In-Se,4,mp-571169_top-down-relax,11,P2_1/m,Bi|Br|In|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.4497999999999998,-2.225,-3.6748,False,False,-59.61263188,-3.7257894925,-44.66472906,-2.79154556625,-3.7257894925,-2.79154556625,0.0,0.0,0.13072087375000008,0.03355270760416751,False,4.1511984,17.897395421403775,24.996212,88.4562003442583,90.0,90.0,1856.4354590829969,
1.3806,2dm-5607,mvc-2898,mvc-2898,top-down,Zn(SnO2)4,O8 Sn4 Zn1,AB4C8,O-Sn-Zn,3,mvc-2898_top-down-relax,8,Cm,O|Sn|Zn,8,Cm,m,monoclinic,spglib,C -2y,1.3806,-1.2724,-2.653,False,False,-74.8316887,-5.756283746153846,-59.49875554,-4.576827349230769,-5.756283746153846,-4.576827349230769,-0.0,-0.0,,0.18122015134615488,False,3.2929528208897643,7.618117284664165,27.743301,90.0,90.0,102.47180978840538,679.5479803816802,
0.1648000000000005,2dm-5608,mvc-8396,mvc-8396,top-down,ZnCr2O5,Cr2 O5 Zn1,AB2C5,Cr-O-Zn,3,mvc-8396_top-down-relax,59,Pmmn,Cr|O|Zn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.1648000000000005,-4.06,-4.2248,True,False,-100.79995801,-6.299997375625,-81.11933171,-5.069958231875,-6.299997375625,-5.069958231875,8.0230833,8.0230833,,0.43092059528646054,True,3.90722835,10.74866938,27.021089,90.0,90.0,90.0,1134.8183400087112,
2.3748,2dm-5609,mp-626569,mp-626569,top-down,Ti3H2O7,H2 O7 Ti3,A2B3C7,H-O-Ti,3,mp-626569_top-down-relax,11,P2_1/m,H|O|Ti,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.3748,-3.6534,-6.0282,False,False,-184.94081536,-7.705867306666666,-167.15234182,-6.964680909166667,-7.705867306666666,-6.964680909166667,0.0,0.0,,0.2645910366666655,False,3.82769357,9.550622931404083,28.263856,94.64833853862147,90.0,90.0,1029.839308845703,
1.9384999999999994,2dm-5610,mp-29407,mp-29407,top-down,AlTeI7,Al1 I7 Te1,ABC7,Al-I-Te,3,mp-29407_top-down-relax,7,Pc,Al|I|Te,7,Pc,m,monoclinic,spglib,P -2yc,1.9384999999999994,-2.4679,-4.4064,False,False,-41.78518421,-2.3213991227777777,-34.03181586,-1.8906564366666667,-2.3213991227777777,-1.8906564366666667,0.0,0.0,0.11115056388888878,0,False,7.15703839,19.274970111264643,24.151076,90.18939031431576,90.0,90.0,3331.6638151040165,
1.7719000000000005,2dm-5611,mp-752460,mp-752460,top-down,LiAgF4,Ag1 F4 Li1,ABC4,Ag-F-Li,3,mp-752460_top-down-relax,30,Pnc2,Ag|F|Li,30,Pnc2,mm2,orthorhombic,spglib,P 2 -2bc,1.7719000000000005,-6.5512,-8.3231,False,False,-43.95401921,-3.6628349341666664,-30.81240583,-2.5677004858333334,-3.6628349341666664,-2.5677004858333334,-0.0,-0.0,,0.07674769916666513,False,3.5325451,11.38985693,21.730671,90.0,90.0,90.0,874.3375306512835,
0.8203,2dm-5612,mp-569687,mp-569687,top-down,CuHgSeCl,Cl1 Cu1 Hg1 Se1,ABCD,Cl-Cu-Hg-Se,4,mp-569687_top-down-relax,26,Pmc2_1,Cl|Cu|Hg|Se,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.8203,-2.6611,-3.4814,True,False,-21.98640989,-2.74830123625,-10.37557916,-1.296947395,-2.74830123625,-1.296947395,-0.0,-0.0,0.11029829000000002,0.033522671875000576,False,4.09062416,6.95855136,29.666996,90.0,90.0,90.0,844.4656509973976,
1.7403000000000004,2dm-5613,mp-773197,mp-773197,top-down,Li2Cr4O13,Cr4 Li2 O13,A2B4C13,Cr-Li-O,3,mp-773197_top-down-relax,5,C2,Cr|Li|O,5,C2,2,monoclinic,spglib,C 2y,1.7403000000000004,-4.6205,-6.3608,False,False,-122.12337107,-6.427545845789474,-104.12493787,-5.480259887894737,-6.427545845789474,-5.480259887894737,-0.0014372,-0.0014372,0.03447544868421115,0.043029762609650746,True,6.53093221,7.770411881783714,24.921734973165364,90.71321055655513,90.0,65.15003014292114,1147.5214521271953,
1.3778000000000006,2dm-5614,mp-28224,mp-28224,top-down,Hg2AsCl2,As1 Cl2 Hg2,AB2C2,As-Cl-Hg,3,mp-28224_top-down-relax,10,P2/m,As|Cl|Hg,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.3778000000000006,-3.901,-5.2788,False,False,-41.89469274,-2.094734637,-22.2308459,-1.111542295,-2.094734637,-1.111542295,0.0,0.0,0.2634382605000001,0.130893892,False,8.10375393,9.09735317,30.991213,90.0,90.0,90.0,2284.7562551575634,
2.4471,2dm-5615,mp-755350,mp-755350,top-down,BaLaI5,Ba1 I5 La1,ABC5,Ba-I-La,3,mp-755350_top-down-relax,11,P2_1/m,Ba|I|La,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.4471,-1.5113,-3.9584,False,False,-51.68492373,-3.6917802664285717,-43.61117673,-3.115084052142857,-3.6917802664285717,-3.115084052142857,8e-07,8e-07,0.08493628714285739,0.030271855178571005,False,4.76147157,17.46220023,25.424696,90.0,90.0,90.0,2113.9559245322853,
0.32199999999999995,2dm-5616,mp-505171,mp-505171,top-down,NaTiCuS3,Cu1 Na1 S3 Ti1,ABCD3,Cu-Na-S-Ti,4,mp-505171_top-down-relax,11,P2_1/m,Cu|Na|S|Ti,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.32199999999999995,-0.7615,-1.0835,False,False,-62.24976431,-5.187480359166667,-47.98022171,-3.998351809166667,-5.187480359166667,-3.998351809166667,-0.0,-0.0,,0.0919273846929789,False,3.67497557,9.6604371,26.900072,90.0,90.0,90.0,955.0028682274467,
0.0,2dm-5617,mvc-12972,mvc-12972,top-down,Mn2ZnS5,Mn2 S5 Zn1,AB2C5,Mn-S-Zn,3,mvc-12972_top-down-relax,59,Pmmn,Mn|S|Zn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,True,-85.75392115,-5.359620071875,-69.89278155,-4.368298846875,-5.359620071875,-4.368298846875,12.008265,12.008265,,0.2818354293749996,False,3.56101547656903,13.875052723585991,24.491694,90.07846707067189,89.99311359530674,90.00002997673839,1210.115761409947,
0.9406000000000001,2dm-5618,mp-567720,mp-567720,top-down,CuHgSeBr,Br1 Cu1 Hg1 Se1,ABCD,Br-Cu-Hg-Se,4,mp-567720_top-down-relax,51,Pmma,Br|Cu|Hg|Se,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.9406000000000001,-1.8238,-2.7644,False,False,-41.96866569,-2.623041605625,-18.93733732,-1.1835835825,-2.623041605625,-1.1835835825,0.0,0.0,0.09340939375000001,0.05043290677083334,False,4.23914028,10.05832625,29.360107,90.0,90.0,90.0,1251.8755011971937,
3.1023,2dm-5619,mp-5572,mp-5572,top-down,Ho2Te5O13,Ho2 O13 Te5,A2B5C13,Ho-O-Te,3,mp-5572_top-down-relax,2,P-1,Ho|O|Te,2,P-1,-1,triclinic,spglib,-P 1,3.1023,0.6101,-2.4922,False,False,-247.26213462,-6.1815533655,-223.65092031,-5.59127300775,-6.1815533655,-5.59127300775,-0.0,-0.0,,0.014416264812497914,False,6.976777074663294,8.593026876700229,30.609019,88.79541012014195,89.69969739041323,75.33481373913398,1774.8852882409942,
1.1248,2dm-5620,mvc-2633,mvc-2633,top-down,Ta2VZn2O8,O8 Ta2 V1 Zn2,AB2C2D8,O-Ta-V-Zn,4,mvc-2633_top-down-relax,13,P2/c,O|Ta|V|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,1.1248,0.1365,-0.9883,False,False,-203.31394622,-7.819767162307692,-176.10739146,-6.77336121,-7.819767162307692,-6.77336121,6.009722,6.009722,0.11972683346153801,0.10563183615384375,True,5.329258070015132,6.0245325540260435,28.489925,90.0,90.0,89.99776879211242,914.7057572984124,
2.0433,2dm-5621,mp-565532,mp-565532,top-down,VAg2PO6,Ag2 O6 P1 V1,ABC2D6,Ag-O-P-V,4,mp-565532_top-down-relax,12,C2/m,Ag|O|P|V,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.0433,-2.1081,-4.1514,False,False,-123.77961267,-6.1889806335,-104.59884561,-5.2299422804999995,-6.1889806335,-5.2299422804999995,0.0,0.0,,0.09464814779999386,True,6.36771793,6.672492739053077,27.961599,90.0,90.0,118.50020125006019,1044.0747842484257,
1.8039999999999998,2dm-5622,mp-704203,mp-704203,top-down,Li2VP4O13,Li2 O13 P4 V1,AB2C4D13,Li-O-P-V,4,mp-704203_top-down-relax,2,P-1,Li|O|P|V,2,P-1,-1,triclinic,spglib,-P 1,1.8039999999999998,-2.0697,-3.8737,False,,-281.08433033,-7.02710825825,-260.67388471,-6.516847117749999,-7.02710825825,-6.516847117749999,2.0005302,2.0005302,,0.047410593333331974,True,4.98221992073883,7.8462557866185305,31.044028,90.45798375270925,95.15397943243025,81.87116182773465,1196.5019451208473,
1.1761,2dm-5623,mp-764427,mp-764427,top-down,Li3V2(O2F)2,F2 Li3 O4 V2,A2B2C3D4,F-Li-O-V,4,mp-764427_top-down-relax,6,Pm,F|Li|O|V,6,Pm,m,monoclinic,spglib,P -2y,1.1761,-1.6366,-2.8127,False,False,-207.17628281,-6.278069176060606,-178.2100687,-5.400305112121212,-6.278069176060606,-5.400305112121212,8.9978986,8.9978986,,0.14680293056818616,True,5.1715954,9.14013103,25.832832,90.0,90.0,90.0,1221.0936751902113,
3.9845999999999995,2dm-5624,mvc-8453,mvc-8453,top-down,Ta2O5,O5 Ta2,A2B5,O-Ta,2,mvc-8453_top-down-relax,59,Pmmn,O|Ta,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,3.9845999999999995,-3.2339,-7.2185,False,False,-133.28148398,-9.520105998571427,-121.1665565,-8.654754035714285,-9.520105998571427,-8.654754035714285,0.0,0.0,0.1096976285714284,0.24587961857143092,False,3.82981628,12.47951127,24.33648625,90.0,90.0,90.0,1163.1437533298297,
1.1385,2dm-5625,mp-545482,mp-545482,top-down,PdSeO3,O3 Pd1 Se1,ABC3,O-Pd-Se,3,mp-545482_top-down-relax,11,P2_1/m,O|Pd|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.1385,-2.437,-3.5755,False,False,-52.98683047,-5.298683047,-44.88651094,-4.488651094,-5.298683047,-4.488651094,-0.0,-0.0,0.07666484499999981,0.011936692000001692,False,3.98315395,6.52545331,24.011638,90.0,90.0,90.0,624.107736613521,
3.2245,2dm-5626,mp-686701,mp-686701,top-down,Nd3O2F5,F5 Nd3 O2,A2B3C5,F-Nd-O,3,mp-686701_top-down-relax,6,Pm,F|Nd|O,6,Pm,m,monoclinic,spglib,P -2y,3.2245,-0.0489,-3.2734,False,False,-141.40274005,-7.0701370025,-123.814775,-6.1907387499999995,-7.0701370025,-6.1907387499999995,-0.0,-0.0,0.0016802810000005053,0.19919155116666687,False,3.87731183,5.922559260989031,28.943072,87.88157310570162,90.0,90.0,664.1831494744533,
2.8238000000000003,2dm-5627,mp-778704,mp-778704,top-down,LiFe2F5,F5 Fe2 Li1,AB2C5,F-Fe-Li,3,mp-778704_top-down-relax,51,Pmma,F|Fe|Li,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.8238000000000003,-1.1335,-3.9573,True,False,-83.19981126,-5.19998820375,-61.0675111,-3.81671944375,-5.19998820375,-3.81671944375,16.000465,16.000465,0.22227359562499993,0.2066553712500001,True,3.8299894,11.49568352,19.851265,90.0,90.0,90.0,874.0183645007152,
0.0,2dm-5628,mp-608366,mp-608366,top-down,CuN6,Cu1 N6,AB6,Cu-N,2,mp-608366_top-down-relax,31,Pmn2_1,Cu|N,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.0,,,False,True,-99.03851273,-7.074179480714285,-89.0592259,-6.3613732785714285,-7.074179480714285,-6.3613732785714285,0.0019254,0.0019254,,0.32783843296000015,False,3.09577808,9.10661702,28.92802692,90.0,90.0,90.0,815.5408254756062,
2.3099000000000003,2dm-5629,mp-570848,mp-570848,top-down,HgCN2,C1 Hg1 N2,ABC2,C-Hg-N,3,mp-570848_top-down-relax,11,P2_1/m,C|Hg|N,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.3099000000000003,-2.3965,-4.7064,False,False,-48.23552715,-6.02944089375,-43.48848123,-5.43606015375,-6.02944089375,-5.43606015375,-0.0,-0.0,,0.32877330818500017,False,5.575576467680362,7.01529676,20.622053686183595,90.0,89.82762964866079,90.0,806.6140295054796,
0.0,2dm-5630,mp-7459,mp-7459,top-down,Te2Mo,Mo1 Te2,AB2,Mo-Te,2,mp-7459_top-down-relax,11,P2_1/m,Mo|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-35.78969664,-5.964949440000001,-29.87896932,-4.97982822,-5.964949440000001,-4.97982822,-3e-07,-3e-07,0.08741550833333367,0.021324551666666025,False,3.49552016,6.37257355,24.139799,90.0,90.0,90.0,537.7251104993792,
0.0,2dm-5631,mp-505206,mp-505206,top-down,Ta3SiTe6,Si1 Ta3 Te6,AB3C6,Si-Ta-Te,3,mp-505206_top-down-relax,26,Pmc2_1,Si|Ta|Te,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,False,-127.31371683,-6.3656858415,-110.59706286,-5.5298531429999995,-6.3656858415,-5.5298531429999995,-3.46e-05,-3.46e-05,,0,False,6.42616865,11.58267748,23.83227,90.0,90.0,90.0,1773.8892142893462,
2.8517,2dm-5632,mp-571260,mp-571260,top-down,AlInI4,Al1 I4 In1,ABC4,Al-I-In,3,mp-571260_top-down-relax,11,P2_1/m,Al|I|In,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.8517,-0.8566,-3.7083,True,False,-65.45219213,-2.727174672083333,-48.60120356,-2.0250501483333334,-2.727174672083333,-2.0250501483333334,0.0,0.0,0.09128445916666683,0,False,11.41719607,12.078062711881213,25.696419,89.0233204225923,90.0,90.0,3542.959957973386,
0.0,2dm-5633,mp-867800,mp-867800,top-down,AcSe3,Ac1 Se3,AB3,Ac-Se,2,mp-867800_top-down-relax,191,P6/mmm,Ac|Se,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-17.58251368,-4.39562842,-14.70440014,-3.676100035,-4.39562842,-3.676100035,9e-07,9e-07,,0,False,6.07621437,6.076213513458924,20.00082798,90.0,90.0,119.99999927343146,639.5061468396166,
3.708,2dm-5634,mp-759587,mp-759587,top-down,LiSb(PO3)4,Li1 O12 P4 Sb1,ABC4D12,Li-O-P-Sb,4,mp-759587_top-down-relax,13,P2/c,Li|O|P|Sb,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.708,-1.1224,-4.8304,False,False,-243.96623565,-6.776839879166666,-227.95373887,-6.332048301944444,-6.776839879166666,-6.332048301944444,0.0,0.0,0.10331491194444453,0.11909919277780467,False,6.98342462383667,10.23431667023568,26.634471,90.0,90.0,99.62275382650594,1876.7971664367042,
1.2337,2dm-5635,mvc-12826,mvc-12826,top-down,Ca3(CoO3)2,Ca3 Co2 O6,A2B3C6,Ca-Co-O,3,mvc-12826_top-down-relax,1,P1,Ca|Co|O,1,P1,1,triclinic,spglib,P 1,1.2337,-0.5968,-1.8305,False,False,-65.39787274,-5.945261158181818,-54.38156889,-4.943778989999999,-5.945261158181818,-4.943778989999999,7.9993723,7.9993723,0.20205109545454558,0.3011525470454517,True,3.378573878268746,6.502876804113709,24.326333,90.0,90.0,90.29369845512882,534.4534539516753,
0.8441999999999998,2dm-5636,mp-770535,mp-770535,top-down,Mn2P4O13,Mn2 O13 P4,A2B4C13,Mn-O-P,3,mp-770535_top-down-relax,5,C2,Mn|O|P,5,C2,2,monoclinic,spglib,C 2y,0.8441999999999998,-4.7613,-5.6055,False,False,-137.38753122,-7.230922695789474,-124.54905018,-6.555213167368421,-7.230922695789474,-6.555213167368421,8.0113458,8.0113458,0.11472716289473706,0.10540383302630829,True,6.16465156,6.979197456724199,24.643318,90.03727117035271,90.0,116.20886858329973,951.2562453227815,
2.4212,2dm-5637,mp-29498,mp-29498,top-down,WBr2,Br2 W1,AB2,Br-W,2,mp-29498_top-down-relax,127,P4/mbm,Br|W,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,2.4212,-1.7678,-4.189,False,False,-211.8924922,-5.885902561111111,-181.48953859,-5.041376071944445,-5.885902561111111,-5.041376071944445,0.0,0.0,0.0714256972222218,0,False,11.95636208,11.96172625,28.793164,90.0,90.0,90.0,4117.961752189725,
1.7649999999999997,2dm-5638,mp-866941,mp-866941,top-down,CaSnS3,Ca1 S3 Sn1,ABC3,Ca-S-Sn,3,mp-866941_top-down-relax,14,P2_1/c,Ca|S|Sn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.7649999999999997,-2.1613,-3.9263,True,False,-93.69130455,-4.6845652275,-78.11160501,-3.9055802505000003,-4.6845652275,-3.9055802505000003,-0.0,-0.0,0.0700873009999996,0.08555566024999894,False,7.393834453947604,7.93901428,31.326699,90.0,87.17330392973358,90.0,1836.6322174802442,
0.0,2dm-5639,mp-583234,mp-583234,top-down,Bi4I,Bi4 I1,AB4,Bi-I,2,mp-583234_top-down-relax,10,P2/m,Bi|I,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,True,-69.50276771,-3.4751383855,-39.41965642,-1.9709828210000002,-3.4751383855,-1.9709828210000002,-5.9e-06,-5.9e-06,0.10274839499999944,0.07607416283333368,False,4.45502774,13.301288230097004,33.57647963899172,90.99565212660777,90.0,90.0,1989.3614640871876,
0.8353000000000002,2dm-5640,mp-27855,mp-27855,top-down,H3I3N2,H3 I3 N2,A2B3C3,H-I-N,3,mp-27855_top-down-relax,11,P2_1/m,H|I|N,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.8353000000000002,-1.6229,-2.4582,False,False,-60.27613955,-3.767258721875,-57.2679229,-3.57924518125,-3.767258721875,-3.57924518125,0.0,0.0,0.12377619187499977,0.37750986437499945,False,6.32465072,7.52706684,31.53866,90.0,90.0,90.0,1501.4316149527585,
2.6802000000000006,2dm-5641,mp-770775,mp-770775,top-down,Li3V5O14,Li3 O14 V5,A3B5C14,Li-O-V,3,mp-770775_top-down-relax,157,P31m,Li|O|V,157,P31m,3m,trigonal,spglib,P 3 -2,2.6802000000000006,-3.6588,-6.339,False,False,-151.7570104,-6.898045927272728,-130.83736199,-5.9471528177272726,-6.898045927272728,-5.9471528177272726,0.0,0.0,0.08551247454545496,0.13853616727272655,True,8.75982915,8.757070049092892,23.093468,90.0,90.0,120.01041927999012,1534.0115913389175,
1.3024000000000004,2dm-5642,mp-863365,mp-863365,top-down,Li2Sn(PO3)4,Li2 O12 P4 Sn1,AB2C4D12,Li-O-P-Sn,4,mp-863365_top-down-relax,3,P2,Li|O|P|Sn,3,P2,2,monoclinic,spglib,P 2y,1.3024000000000004,-3.7584,-5.0608,False,False,-126.81117153,-6.674272185789474,-115.83948967,-6.096815245789474,-6.674272185789474,-6.096815245789474,-0.0,-0.0,0.1696803236842097,0.14739703717105535,False,7.066339106424665,9.229661680107602,26.026235,90.0,90.0,87.01293634957398,1695.122692687184,
0.23380000000000045,2dm-5643,mp-24522,mp-24522,top-down,CuH2SO5,Cu1 H2 O5 S1,ABC2D5,Cu-H-O-S,4,mp-24522_top-down-relax,2,P-1,Cu|H|O|S,2,P-1,-1,triclinic,spglib,-P 1,0.23380000000000045,-4.808,-5.0418,False,False,-97.42188695,-5.412327052777778,-84.5923201,-4.6995733388888885,-5.412327052777778,-4.6995733388888885,1.9987859,1.9987859,0.11376748055555641,0.05406907655555493,False,4.935118110231213,7.6274510064453125,25.437803785555843,90.17052418063889,90.17969826245424,67.19679891530333,882.6934787437671,
4.6192,2dm-5644,mp-673126,mp-673126,top-down,LiSb(PO3)4,Li1 O12 P4 Sb1,ABC4D12,Li-O-P-Sb,4,mp-673126_top-down-relax,4,P2_1,Li|O|P|Sb,4,P2_1,2,monoclinic,spglib,P 2yb,4.6192,-0.0419,-4.6611,False,False,-246.07364075,-6.835378909722222,-230.06667752,-6.390741042222222,-6.835378909722222,-6.390741042222222,-0.0,-0.0,0.06306249861111102,0.06056016222224958,False,7.03507774,8.24133841,30.242903,90.0,90.0,90.0,1753.4368328738967,
1.4734999999999996,2dm-5645,mp-568423,mp-568423,top-down,AlPI8,Al1 I8 P1,ABC8,Al-I-P,3,mp-568423_top-down-relax,7,Pc,Al|I|P,7,Pc,m,monoclinic,spglib,P -2yc,1.4734999999999996,-3.4455,-4.919,True,False,-49.12791362,-2.456395681,-40.47896722,-2.023948361,-2.456395681,-2.023948361,0.0,0.0,,0,False,10.58858411,17.6232515,25.837254,90.0,90.0,90.0,4821.3680377562905,
2.5101999999999993,2dm-5646,mp-763482,mp-763482,top-down,VPO5,O5 P1 V1,ABC5,O-P-V,3,mp-763482_top-down-relax,85,P4/n,O|P|V,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,2.5101999999999993,-4.355,-6.8652,False,False,-103.04735758,-7.360525541428571,-92.6190025,-6.615643035714285,-7.360525541428571,-6.615643035714285,0.0,0.0,0.08856008571428564,0.009166125714287432,True,6.00972934,6.00972934,25.788071,90.0,90.0,90.0,931.3838080287042,
2.2087999999999997,2dm-5647,mp-3228,mp-3228,top-down,HgSO4,Hg1 O4 S1,ABC4,Hg-O-S,3,mp-3228_top-down-relax,31,Pmn2_1,Hg|O|S,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.2087999999999997,-3.3831,-5.5919,False,False,-60.13651018,-5.0113758483333335,-51.22484612,-4.268737176666667,-5.0113758483333335,-4.268737176666667,0.0,0.0,0.12728960166666692,0,False,5.01689666,6.39965633,23.59867446,90.0,90.0,90.0,757.6688230875139,
2.7695999999999996,2dm-5648,mp-560460,mp-560460,top-down,AgCN3O2,Ag1 C1 N3 O2,ABC2D3,Ag-C-N-O,4,mp-560460_top-down-relax,57,Pbcm,Ag|C|N|O,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,2.7695999999999996,-2.9413,-5.7109,True,False,-181.8958463,-6.496280225,-164.18297423,-5.863677651071429,-6.496280225,-5.863677651071429,0.0,0.0,,0.6081411329085711,False,5.6979527,12.38455388,26.702549,90.0,90.0,90.0,1884.3081535121235,
2.6620999999999997,2dm-5649,mp-723120,mp-723120,top-down,BaH6C4O7,Ba1 C4 H6 O7,AB4C6D7,Ba-C-H-O,4,mp-723120_top-down-relax,2,P-1,Ba|C|H|O,2,P-1,-1,triclinic,spglib,-P 1,2.6620999999999997,-0.466,-3.1281,False,False,-225.31286541,-6.258690705833334,-215.65187402,-5.9903298338888895,-6.258690705833334,-5.9903298338888895,-0.0,-0.0,0.0933798138888875,0.21740914500000397,False,8.17604903872225,8.857219040483688,26.852478,90.0,90.0,58.516366039879976,1658.3149795348172,
2.7725,2dm-5650,mvc-7317,mvc-7317,top-down,Mg(SbO2)2,Mg1 O4 Sb2,AB2C4,Mg-O-Sb,3,mvc-7317_top-down-relax,11,P2_1/m,Mg|O|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.7725,-0.2878,-3.0603,True,False,-82.38309145,-5.884506532142857,-73.08927234,-5.22066231,-5.884506532142857,-5.22066231,0.0,0.0,0.08445241500000034,0.12729686714285737,False,3.247386093517648,10.15555209861505,23.861631,90.0,90.0,89.98948879294042,786.9326834612754,
1.2172999999999998,2dm-5651,mp-765012,mp-765012,top-down,V3O2F5,F5 O2 V3,A2B3C5,F-O-V,3,mp-765012_top-down-relax,26,Pmc2_1,F|O|V,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,1.2172999999999998,-1.9253,-3.1426,False,False,-133.23574492,-6.661787246,-109.67204992,-5.4836024960000005,-6.661787246,-5.4836024960000005,12.0125883,12.0125883,,0.11453191799999995,True,4.87415375,5.09182733,27.61281964,90.0,90.0,90.0,685.304602289565,
0.04710000000000014,2dm-5652,mp-756306,mp-756306,top-down,Li5Zn4(BO3)4,B4 Li5 O12 Zn4,A4B4C5D12,B-Li-O-Zn,4,mp-756306_top-down-relax,1,P1,B|Li|O|Zn,1,P1,1,triclinic,spglib,P 1,0.04710000000000014,-1.0067,-1.0538,False,False,-149.96656943,-5.9986627772,-132.69823951,-5.307929580400001,-5.9986627772,-5.307929580400001,1.0001031,1.0001031,,0.09178748064999542,False,5.0291211746866065,5.045332473676658,29.476065,90.0,90.0,59.762033067765095,646.1533866072958,
0.5254999999999996,2dm-5653,mp-996998,mp-996998,top-down,HAuO2,Au1 H1 O2,ABC2,Au-H-O,3,mp-996998_top-down-relax,2,P-1,Au|H|O,2,P-1,-1,triclinic,spglib,-P 1,0.5254999999999996,-2.8187,-3.3442,False,False,-35.17349876,-4.396687345,-29.36898071,-3.67112258875,-4.396687345,-3.67112258875,1e-07,1e-07,0.20293295250000032,0.16142497343750062,False,4.061250980765291,5.414133306557995,23.357743,89.58652240252553,88.83636980329041,87.99562458692537,513.1626871512306,
0.6189,2dm-5654,mp-557959,mp-557959,top-down,Cr3O8,Cr3 O8,A3B8,Cr-O,2,mp-557959_top-down-relax,12,C2/m,Cr|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.6189,-5.7876,-6.4065,False,False,-75.05644851,-6.823313500909091,-63.68178441,-5.7892531281818185,-6.823313500909091,-5.7892531281818185,1.9998484,1.9998484,0.041999227272727424,0.04757882386363743,True,5.122800346707326,5.12217222562055,26.242623,90.0,90.0,63.854068568317985,618.1413399922102,
2.1027000000000005,2dm-5655,mp-762785,mp-762785,top-down,LiVF5,F5 Li1 V1,ABC5,F-Li-V,3,mp-762785_top-down-relax,12,C2/m,F|Li|V,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.1027000000000005,-4.9078,-7.0105,True,False,-75.4980691,-5.392719221428571,-60.76721977,-4.340515697857143,-5.392719221428571,-4.340515697857143,1.9988942,1.9988942,0.009144206071428407,0.06557746571428336,True,5.8401702571456315,5.840170459076626,25.065548,90.0,90.0,105.91250589528472,822.1659608160375,
2.3522,2dm-5656,mp-776041,mp-776041,top-down,V2O5,O5 V2,A2B5,O-V,2,mp-776041_top-down-relax,4,P2_1,O|V,4,P2_1,2,monoclinic,spglib,P 2yb,2.3522,-5.058,-7.4102,True,False,-103.58150215,-7.398678725000001,-88.26797201,-6.304855143571428,-7.398678725000001,-6.304855143571428,-0.0007301,-0.0007301,0.1138434703571427,0.05657664214285596,True,5.55340039,10.160650089816835,24.069533,90.59935072399618,90.0,90.0,1358.0769689541364,
0.7378,2dm-5657,mvc-8775,mvc-8775,top-down,BiSbO5,Bi1 O5 Sb1,ABC5,Bi-O-Sb,3,mvc-8775_top-down-relax,14,P2_1/c,Bi|O|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.7378,-5.4651,-6.2029,True,False,-154.43160647,-5.515414516785714,-132.92316927,-4.747256045357142,-5.515414516785714,-4.747256045357142,0.0,0.0,0.069704558214287,0.24654004303571408,False,7.8746936,11.12612597,23.199248,90.0,90.0,90.0,2032.5982385206723,
3.1950000000000003,2dm-5658,mp-696174,mp-696174,top-down,NaH3C2O5,C2 H3 Na1 O5,AB2C3D5,C-H-Na-O,4,mp-696174_top-down-relax,2,P-1,C|H|Na|O,2,P-1,-1,triclinic,spglib,-P 1,3.1950000000000003,-1.954,-5.149,True,False,-134.37227361,-6.107830618636364,-125.35506189,-5.697957358636364,-6.107830618636364,-5.697957358636364,-0.0,-0.0,0.12157697000000045,0.15133454909090904,False,6.628475435592775,6.398591244261107,24.478132,87.90636292842535,90.39393087552416,107.90167998624489,987.2553534605737,
1.1141,2dm-5659,mp-704848,mp-704848,top-down,V2Re2O11,O11 Re2 V2,A2B2C11,O-Re-V,3,mp-704848_p1_top-down-relax,1,P1,O|Re|V,1,P1,1,triclinic,spglib,P 1,1.1141,-3.411,-4.5251,True,False,-234.8414752,-7.828049173333333,-206.07240824,-6.869080274666667,-7.828049173333333,-6.869080274666667,4.0399078,4.0399078,,0.1789528333333248,True,6.218473382269898,7.663007582543453,29.496406,90.61178160232097,86.41518815407646,68.18472154136113,1301.4856743381708,
1.66,2dm-5660,mp-626120,mp-626120,top-down,V3H5O8,H5 O8 V3,A3B5C8,H-O-V,3,mp-626120_top-down-relax,8,Cm,H|O|V,8,Cm,m,monoclinic,spglib,C -2y,1.66,-1.7164,-3.3764,False,False,-101.94362865,-6.371476790625,-91.29793179,-5.706120736875,-6.371476790625,-5.706120736875,3.9992721,3.9992721,,0.1278954984375007,True,3.12263786,9.5591792448079,24.139907995874285,89.2562580463546,89.99999997626513,99.40034199282172,710.8347831977992,
4.359699999999999,2dm-5661,mp-29144,mp-29144,top-down,KTe2F9,F9 K1 Te2,AB2C9,F-K-Te,3,mp-29144_top-down-relax,2,P-1,F|K|Te,2,P-1,-1,triclinic,spglib,-P 1,4.359699999999999,-1.1584,-5.5181,False,False,-102.96795795,-4.29033158125,-82.15588175,-3.4231617395833336,-4.29033158125,-3.4231617395833336,-0.0,-0.0,0.059650810416666644,0.036010674374999496,False,4.57874895019325,8.979986705219833,28.342878,90.0,90.0,96.69371000978794,1157.4332331392595,
0.5059999999999998,2dm-5662,mp-27234,mp-27234,top-down,Cu(IO3)2,Cu1 I2 O6,AB2C6,Cu-I-O,3,mp-27234_top-down-relax,4,P2_1,Cu|I|O,4,P2_1,2,monoclinic,spglib,P 2yb,0.5059999999999998,-3.7604,-4.2664,False,False,-78.4371318,-4.357618433333333,-63.33137176,-3.5184095422222224,-4.357618433333333,-3.5184095422222224,2.0000981,2.0000981,0.16565262277777792,0.09212195333333284,False,4.01435014,10.18197163,26.372583,90.0,90.0,90.0,1077.952937455758,
2.311,2dm-5663,mp-743869,mp-743869,top-down,VH2SeO5,H2 O5 Se1 V1,ABC2D5,H-O-Se-V,4,mp-743869_top-down-relax,2,P-1,H|O|Se|V,2,P-1,-1,triclinic,spglib,-P 1,2.311,-1.8526,-4.1636,False,False,-106.60112707,-5.9222848372222225,-96.14551131,-5.341417295,-5.9222848372222225,-5.341417295,1.9990585,1.9990585,0.08002612055555502,0.05113101194444347,True,6.246544487929971,6.418674388299748,26.007365,90.0,90.0,103.3046990277989,1014.7657156505885,
3.9948,2dm-5664,mp-776827,mp-776827,top-down,LiFeF4,F4 Fe1 Li1,ABC4,F-Fe-Li,3,mp-776827_top-down-relax,13,P2/c,F|Fe|Li,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.9948,-3.9252,-7.92,False,False,-61.11114361,-5.092595300833334,-46.95198721,-3.9126656008333334,-5.092595300833334,-3.9126656008333334,10.0029029,10.0029029,,0.054652180185185806,True,6.467970247219447,4.9204666838088595,26.820419,90.0,90.0,132.86775251061866,625.6046122498257,
0.058399999999999785,2dm-5665,mp-557946,mp-557946,top-down,Cu3Se2(ClO3)2,Cl2 Cu3 O6 Se2,A2B2C3D6,Cl-Cu-O-Se,4,mp-557946_top-down-relax,2,P-1,Cl|Cu|O|Se,2,P-1,-1,triclinic,spglib,-P 1,0.058399999999999785,-3.4556,-3.514,False,False,-121.43207752,-4.67046452,-92.51814721,-3.558390277307692,-4.67046452,-3.558390277307692,0.0008114,0.0008114,0.04906948346153861,0.014710856923076499,False,6.14423649022615,8.598492228750278,26.162337,90.0,90.0,95.34455309207421,1376.177905424179,
0.000600000000000378,2dm-5666,mvc-366,mvc-366,top-down,Zn(Sn2O3)2,O6 Sn4 Zn1,AB4C6,O-Sn-Zn,3,mvc-366_top-down-relax,51,Pmma,O|Sn|Zn,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.000600000000000378,-2.2396,-2.2402,True,True,-116.80788964,-5.309449529090909,-88.41907214,-4.019048733636364,-5.309449529090909,-4.019048733636364,-0.0,-0.0,,0.37763625022727165,False,3.3111992,15.33485482,28.263396,90.0,90.0,90.0,1435.1236475555552,
2.1854999999999998,2dm-5667,mp-675801,mp-675801,top-down,KNbCl6,Cl6 K1 Nb1,ABC6,Cl-K-Nb,3,mp-675801_top-down-relax,31,Pmn2_1,Cl|K|Nb,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.1854999999999998,-3.4636,-5.6491,False,False,-67.28994725,-4.205621703125,-56.72173208,-3.545108255,-4.205621703125,-3.545108255,-0.0,-0.0,0.07148832874999966,0.014022673750000436,False,7.011201395384503,9.013529801551698,27.144762,90.0,90.0,89.95704051433877,1715.431013280184,
0.4123999999999999,2dm-5668,mp-28571,mp-28571,top-down,La2Br5,Br5 La2,A2B5,Br-La,2,mp-28571_top-down-relax,11,P2_1/m,Br|La,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.4123999999999999,-1.4731,-1.8855,False,False,-63.24599607,-4.517571147857143,-55.75730657,-3.9826647549999996,-4.517571147857143,-3.9826647549999996,2.0009607,2.0009607,,0,False,4.19122157,15.79634186,25.461588,90.0,90.0,90.0,1685.709098962626,
1.2459000000000002,2dm-5669,mp-28189,mp-28189,top-down,FeSeCl7,Cl7 Fe1 Se1,ABC7,Cl-Fe-Se,3,mp-28189_top-down-relax,1,P1,Cl|Fe|Se,1,P1,1,triclinic,spglib,P 1,1.2459000000000002,-3.3889,-4.6348,True,False,-58.97762204,-3.2765345577777776,-48.01434293,-2.667463496111111,-3.2765345577777776,-2.667463496111111,10.0005247,10.0005247,0.05065204555555569,0,False,6.260511864351179,8.061825843771954,28.601607,90.0,90.0,96.73845260252533,1433.584273341351,
2.8908,2dm-5670,mp-646579,mp-646579,top-down,V2Ni(PO5)2,Ni1 O10 P2 V2,AB2C2D10,Ni-O-P-V,4,mp-646579_top-down-relax,14,P2_1/c,Ni|O|P|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.8908,-3.4366,-6.3274,False,False,-206.01332128,-6.867110709333334,-178.84577693,-5.961525897666666,-6.867110709333334,-5.961525897666666,0.009301,0.009301,-0.006550242333333678,0.34435354500004234,True,8.42954315,8.66400336,26.136147,90.0,90.0,90.0,1908.8166487480273,
1.9192999999999998,2dm-5671,mp-766790,mp-766790,top-down,VF4,F4 V1,AB4,F-V,2,mp-766790_top-down-relax,147,P-3,F|V,147,P-3,-3,trigonal,spglib,-P 3,1.9192999999999998,-5.5214,-7.4407,False,False,-167.99425682,-5.599808560666667,-131.80772895,-4.3935909650000005,-5.599808560666667,-4.3935909650000005,5.9979987,5.9979987,,0.03816009033333234,True,11.026287482361994,11.028089333272423,24.797902,90.02146755973159,89.99568707988824,120.00837296467515,2611.1900099410177,
0.7778,2dm-5672,mp-554812,mp-554812,top-down,CuB2(PbO3)2,B2 Cu1 O6 Pb2,AB2C2D6,B-Cu-O-Pb,4,mp-554812_top-down-relax,14,P2_1/c,B|Cu|O|Pb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.7778,-0.6173,-1.3951,False,False,-141.13548883,-6.415249492272728,-119.40980198,-5.427718271818182,-6.415249492272728,-5.427718271818182,2.0008974,2.0008974,,0.20832743463636216,False,6.38475633,8.2783412,27.211545,90.0,90.0,90.0,1438.2714186823805,
3.2073,2dm-5673,mp-756439,mp-756439,top-down,SrLaBr5,Br5 La1 Sr1,ABC5,Br-La-Sr,3,mp-756439_top-down-relax,11,P2_1/m,Br|La|Sr,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.2073,-1.8806,-5.0879,False,False,-58.01003734,-4.1435740957142855,-50.23220718,-3.588014798571429,-4.1435740957142855,-3.588014798571429,-0.0,-0.0,0.08126742285714261,0.048742219642855744,False,4.31216032,16.091167433078464,26.126544,88.48378487084952,90.0,90.0,1812.2259079085597,
1.9672000000000003,2dm-5674,mp-674324,mp-674324,top-down,Sn7(SBr5)2,Br10 S2 Sn7,A2B7C10,Br-S-Sn,3,mp-674324_top-down-relax,1,P1,Br|S|Sn,1,P1,1,triclinic,spglib,P 1,1.9672000000000003,-1.3816,-3.3488,False,False,-64.6129386,-3.400680978947369,-45.83417711,-2.4123251110526316,-3.400680978947369,-2.4123251110526316,0.0,0.0,,0.07917160605263218,False,6.50962810660657,10.130679021885872,28.600486,90.0,90.0,88.64455080036336,1885.5871399336938,
0.5672999999999995,2dm-5675,mvc-16060,mvc-16060,top-down,CaV4O10,Ca1 O10 V4,AB4C10,Ca-O-V,3,mvc-16060_top-down-relax,25,Pmm2,Ca|O|V,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.5672999999999995,-4.2182,-4.7855,False,False,-109.88978016,-7.325985344,-93.87275428,-6.258183618666666,-7.325985344,-6.258183618666666,1.9999474,1.9999474,,0.2252669626666517,True,3.77380803,10.999428523463738,23.807386,89.99553069700238,90.0,90.0,988.2382020284614,
1.6562999999999999,2dm-5676,mp-505402,mp-505402,top-down,Cu2WO4,Cu2 O4 W1,AB2C4,Cu-O-W,3,mp-505402_top-down-relax,2,P-1,Cu|O|W,2,P-1,-1,triclinic,spglib,-P 1,1.6562999999999999,-1.9238,-3.5801,False,False,-174.99876022,-6.249955722142857,-133.65905144,-4.773537551428572,-6.249955722142857,-4.773537551428572,0.0,0.0,0.07260251535714168,0.09627564142857015,True,5.922231998780377,8.188775682679237,28.210514,90.0,90.0,95.32459821642591,1362.1888869214654,
0.047900000000000276,2dm-5677,mp-763647,mp-763647,top-down,Li2FeP4O13,Fe1 Li2 O13 P4,AB2C4D13,Fe-Li-O-P,4,mp-763647_top-down-relax,2,P-1,Fe|Li|O|P,2,P-1,-1,triclinic,spglib,-P 1,0.047900000000000276,-4.2561,-4.304,False,False,-271.76768267,-6.79419206675,-249.49279,-6.23731975,-6.79419206675,-6.23731975,8.0075223,8.0075223,,0.07494314707291672,True,5.079472387692153,7.862169875695272,32.730783,90.0,90.0,98.34384590708639,1293.2900170056375,
1.5508000000000006,2dm-5678,mp-558381,mp-558381,top-down,PtCI2O,C1 I2 O1 Pt1,ABCD2,C-I-O-Pt,4,mp-558381_top-down-relax,14,P2_1/c,C|I|O|Pt,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.5508000000000006,-2.9696,-4.5204,False,False,-101.01858264,-5.050929132,-87.64768472,-4.382384236,-5.050929132,-4.382384236,0.0,0.0,,0.09425908599999744,False,8.87791609,13.560805574476229,27.162075,89.9517197598342,90.0,90.0,3270.0870609112258,
0.8731999999999989,2dm-5679,mp-778062,mp-778062,top-down,LiFeF5,F5 Fe1 Li1,ABC5,F-Fe-Li,3,mp-778062_top-down-relax,57,Pbcm,F|Fe|Li,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.8731999999999989,-7.15,-8.0232,True,False,-127.70167823,-4.5607742225,-95.11708557,-3.3970387703571427,-4.5607742225,-3.3970387703571427,16.0154986,16.0154986,,0.08638060821428528,True,6.97945955,9.90324569,23.884762,90.0,90.0,90.0,1650.898094764247,
1.9611000000000005,2dm-5680,mp-25081,mp-25081,top-down,AgMo3(PO7)2,Ag1 Mo3 O14 P2,AB2C3D14,Ag-Mo-O-P,4,mp-25081_top-down-relax,11,P2_1/m,Ag|Mo|O|P,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.9611000000000005,-2.4564,-4.4175,False,,-275.90198637,-6.897549659249999,-245.2298738,-6.130746845,-6.897549659249999,-6.130746845,2.0007239,2.0007239,,0.014222708124989936,True,6.49057019,10.60006748,27.365833,90.0,90.0,90.0,1882.782500667919,
1.9258,2dm-5681,mp-704204,mp-704204,top-down,Li2MoP4O13,Li2 Mo1 O13 P4,AB2C4D13,Li-Mo-O-P,4,mp-704204_top-down-relax,2,P-1,Li|Mo|O|P,2,P-1,-1,triclinic,spglib,-P 1,1.9258,-1.4578,-3.3836,False,False,-279.02440182,-6.9756100455,-259.04159137,-6.47603978425,-6.9756100455,-6.47603978425,4.0051282,4.0051282,,0.05407690808333321,True,5.06743839135769,7.964997222450986,32.409775,90.16420502265224,90.68300600054367,80.81351717316211,1291.2571722672485,
3.2703,2dm-5682,mp-1013750,mp-1013750,top-down,Sn4SF6,F6 S1 Sn4,AB4C6,F-S-Sn,3,mp-1013750_top-down-relax,31,Pmn2_1,F|S|Sn,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,3.2703,-0.058,-3.3283,False,False,-104.5736694,-4.753348609090909,-76.06406179,-3.457457354090909,-4.753348609090909,-3.457457354090909,4.9e-06,4.9e-06,0.055277471363636366,0.05329161431818186,False,8.51291371,8.50821334,24.160862,90.0,90.0,90.0,1749.963647900255,
3.4655,2dm-5683,mp-754855,mp-754855,top-down,CaAsH5O6,As1 Ca1 H5 O6,ABC5D6,As-Ca-H-O,4,mp-754855_top-down-relax,7,Pc,As|Ca|H|O,7,Pc,m,monoclinic,spglib,P -2yc,3.4655,-0.5772,-4.0427,True,False,-142.7960745,-5.4921567115384615,-133.45834035,-5.1330130903846145,-5.4921567115384615,-5.1330130903846145,0.0,0.0,-0.0011065261538449889,0.0931026704487179,False,5.832303148731481,6.1168211708948,28.079243,90.0,90.0,119.36138198940303,873.0534424604182,
4.3013,2dm-5684,mp-557260,mp-557260,top-down,RbSb2F7,F7 Rb1 Sb2,AB2C7,F-Rb-Sb,3,mp-557260_top-down-relax,14,P2_1/c,F|Rb|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.3013,-0.2935,-4.5948,True,False,-188.38675589,-4.709668897249999,-154.95715853,-3.8739289632499996,-4.709668897249999,-3.8739289632499996,-0.0,-0.0,,0,False,6.45099042,8.795990754598957,32.416713,89.83551850427793,90.0,90.0,1839.4091716113046,
0.0,2dm-5685,mvc-839,mvc-839,top-down,Sr2FeCu2O7,Cu2 Fe1 O7 Sr2,AB2C2D7,Cu-Fe-O-Sr,4,mvc-839_top-down-relax,26,Pmc2_1,Cu|Fe|O|Sr,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-135.7928873,-5.658036970833333,-105.95796071,-4.414915029583333,-5.658036970833333,-4.414915029583333,9.0241605,9.0241605,0.025220627916667127,0.1335725702083339,True,5.106734689364945,5.1347412466467794,29.598293,90.0,90.0,89.95626730186862,776.119146228516,
0.9643000000000002,2dm-5686,mp-23238,mp-23238,top-down,Ta3I7,I7 Ta3,A3B7,I-Ta,2,mp-23238_top-down-relax,53,Pmna,I|Ta,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.9643000000000002,-1.6932,-2.6575,True,False,-203.73452587,-5.09336314675,-172.69988049,-4.31749701225,-5.09336314675,-4.31749701225,-0.0,-0.0,,0,False,12.68673854,15.03083129,26.69322488,90.0,90.0,90.0,5090.190487904276,
0.46419999999999995,2dm-5687,mp-775162,mp-775162,top-down,V3Co3(TeO8)2,Co3 O16 Te2 V3,A2B3C3D16,Co-O-Te-V,4,mp-775162_top-down-relax,1,P1,Co|O|Te|V,1,P1,1,triclinic,spglib,P 1,0.46419999999999995,-2.3946,-2.8588,True,False,-152.97554564,-6.373981068333333,-131.5219448,-5.480081033333334,-6.373981068333333,-5.480081033333334,10.0042022,10.0042022,0.013571380416665946,0.124229552395831,True,5.857112405373066,5.865473644809387,27.930175,90.0,90.0,118.20962202624455,845.5643415938829,
1.7185000000000001,2dm-5688,mp-562080,mp-562080,top-down,UP2(PbO5)2,O10 P2 Pb2 U1,AB2C2D10,O-P-Pb-U,4,mp-562080_top-down-relax,2,P-1,O|P|Pb|U,2,P-1,-1,triclinic,spglib,-P 1,1.7185000000000001,-2.5334,-4.2519,False,False,-223.81491226,-7.4604970753333335,-200.88571002,-6.696190334,-7.4604970753333335,-6.696190334,0.0,0.0,0.169227198333334,0.11475392966666664,False,6.699946164523117,11.879173314726305,23.762669,91.41695351198884,90.073510240787,84.78041285138364,1882.8473735333605,
0.25509999999999966,2dm-5689,mp-504350,mp-504350,top-down,Sb(PO3)4,O12 P4 Sb1,AB4C12,O-P-Sb,3,mp-504350_top-down-relax,4,P2_1,O|P|Sb,4,P2_1,2,monoclinic,spglib,P 2yb,0.25509999999999966,-5.4901,-5.7452,False,False,-232.73488092,-6.845143556470588,-217.77652811,-6.405192003235293,-6.845143556470588,-6.405192003235293,2.0032938,2.0032938,,0.0852093843382411,False,7.02059963,7.85480348,29.096465,90.0,90.0,90.0,1604.5370857009686,
0.8880999999999997,2dm-5690,mvc-14774,mvc-14774,top-down,Ti2ZnS5,S5 Ti2 Zn1,AB2C5,S-Ti-Zn,3,mvc-14774_top-down-relax,59,Pmmn,S|Ti|Zn,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.8880999999999997,-3.5228,-4.4109,False,False,-87.88623141,-5.492889463125,-74.64645748,-4.6654035925,-5.492889463125,-4.6654035925,0.0,0.0,,0.38132575312500006,False,4.79766785,13.521539973508775,23.201712,89.97695717662323,90.0,90.0,1505.1380355279957,
1.9528999999999996,2dm-5691,mvc-3422,mvc-3422,top-down,TiZnF5,F5 Ti1 Zn1,ABC5,F-Ti-Zn,3,mvc-3422_top-down-relax,14,P2_1/c,F|Ti|Zn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.9528999999999996,-4.2098,-6.1627,True,False,-152.9574928,-5.4627676,-117.47348928,-4.19548176,-5.4627676,-4.19548176,0.0,0.0,,0.1127762973809503,False,7.62301251,7.75095138,28.871977,90.0,90.0,90.0,1705.9180650065564,
1.2582,2dm-5692,mp-777220,mp-777220,top-down,LiFe3(OF3)2,F6 Fe3 Li1 O2,AB2C3D6,F-Fe-Li-O,4,mp-777220_top-down-relax,31,Pmn2_1,F|Fe|Li|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,1.2582,-1.7433,-3.0015,False,False,-129.45056948,-5.393773728333334,-97.8291031,-4.076212629166666,-5.393773728333334,-4.076212629166666,30.0510857,30.0510857,0.16343377041666685,0.2169618055092597,True,3.88854602,8.75578167,31.216092,90.0,90.0,90.0,1062.822399411219,
3.5682000000000005,2dm-5693,mp-864887,mp-864887,top-down,MgH4(NO4)2,H4 Mg1 N2 O8,AB2C4D8,H-Mg-N-O,4,mp-864887_top-down-relax,14,P2_1/c,H|Mg|N|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.5682000000000005,-2.1195,-5.6877,False,False,-170.69317898,-5.689772632666666,-156.86776615,-5.228925538333333,-5.689772632666666,-5.228925538333333,0.0,0.0,0.057688984666667054,0.02907462833333252,False,5.88520608,8.35208469,25.038706,90.0,90.0,90.0,1230.7460346014632,
0.0,2dm-5694,mp-1967,mp-1967,top-down,TaTe2,Ta1 Te2,AB2,Ta-Te,2,mp-1967_top-down-relax,12,C2/m,Ta|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,True,-172.55531118,-6.39093745111111,-148.59922287,-5.503674921111111,-6.39093745111111,-5.503674921111111,-2.3e-06,-2.3e-06,0.1140096096296297,0.017570980000001235,False,10.92864988,11.049244027575593,24.084812,90.0,90.0,60.36039127654737,2527.7766707428104,
4.4393,2dm-5695,mp-24171,mp-24171,top-down,SrPH3O4,H3 O4 P1 Sr1,ABC3D4,H-O-P-Sr,4,mp-24171_top-down-relax,14,P2_1/c,H|O|P|Sr,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.4393,0.5851,-3.8542,True,False,-214.43688653,-5.9565801813888895,-202.18592449,-5.616275680277777,-5.9565801813888895,-5.616275680277777,-0.0,-0.0,0.06223081138888986,0.018334862638889504,False,7.02697924,8.17131909,27.231479,90.0,90.0,90.0,1563.6230717698,
0.3268000000000001,2dm-5696,mvc-551,mvc-551,top-down,Nb2Zn2WO8,Nb2 O8 W1 Zn2,AB2C2D8,Nb-O-W-Zn,4,mvc-551_top-down-relax,2,P-1,Nb|O|W|Zn,2,P-1,-1,triclinic,spglib,-P 1,0.3268000000000001,-0.844,-1.1708,False,False,-188.40563952,-7.2463707507692305,-161.61492808,-6.215958772307692,-7.2463707507692305,-6.215958772307692,4.0034476,4.0034476,0.1122996130769236,0.20762585038461445,True,5.397852249770736,5.972381340143727,28.767694,90.0,90.0,88.0501328962869,926.8768509969279,
0.9320999999999999,2dm-5697,mp-557980,mp-557980,top-down,CuS4BrN4,Br1 Cu1 N4 S4,ABC4D4,Br-Cu-N-S,4,mp-557980_top-down-relax,14,P2_1/c,Br|Cu|N|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.9320999999999999,-1.675,-2.6071,False,False,-207.29347126,-5.1823367815,-187.50004614,-4.6875011534999995,-5.1823367815,-4.6875011534999995,0.0,0.0,,0.2168598467295002,False,6.627676799982012,11.97914333,29.00149,90.0,89.52114329562842,90.0,2302.4607008395697,
3.0236,2dm-5698,mp-673134,mp-673134,top-down,LiSn2P3O10,Li1 O10 P3 Sn2,AB2C3D10,Li-O-P-Sn,4,mp-673134_top-down-relax,11,P2_1/m,Li|O|P|Sn,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.0236,0.0316,-2.992,True,False,-215.28365103,-6.7276140946875,-194.84932883,-6.0890415259375,-6.7276140946875,-6.0890415259375,0.0,0.0,0.006599946875000207,0.04287170067708779,False,4.94192081,8.71307267,30.370762,90.0,90.0,90.0,1307.7442122099585,
2.3336,2dm-5699,mvc-3393,mvc-3393,top-down,Nb2Zn2FeO8,Fe1 Nb2 O8 Zn2,AB2C2D8,Fe-Nb-O-Zn,4,mvc-3393_top-down-relax,13,P2/c,Fe|Nb|O|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.3336,-0.2955,-2.6291,False,False,-186.87433277,-7.187474337307692,-157.4640535,-6.0563097500000005,-7.187474337307692,-6.0563097500000005,8.0004864,8.0004864,,0.10198821615384723,True,5.3230395316989885,6.031022663223659,28.589518,90.0,90.0,90.00234656594262,917.8199323976796,
1.9367,2dm-5700,mp-776679,mp-776679,top-down,LiVF4,F4 Li1 V1,ABC4,F-Li-V,3,mp-776679_top-down-relax,2,P-1,F|Li|V,2,P-1,-1,triclinic,spglib,-P 1,1.9367,-1.6385,-3.5752,False,False,-132.11957987,-5.504982494583333,-106.25082557,-4.4271177320833335,-5.504982494583333,-4.4271177320833335,8.0006766,8.0006766,,0.22287354291666794,True,3.9591323078465566,12.984042314079169,27.43898,89.90358061511452,89.94325605442621,89.55727195598246,1410.470842834744,
0.6505000000000001,2dm-5701,mp-31739,mp-31739,top-down,Li2CrP4O13,Cr1 Li2 O13 P4,AB2C4D13,Cr-Li-O-P,4,mp-31739_top-down-relax,1,P1,Cr|Li|O|P,1,P1,1,triclinic,spglib,P 1,0.6505000000000001,-4.7161,-5.3666,False,False,-138.61652699,-6.9308263495,-127.93154521,-6.3965772605,-6.9308263495,-6.3965772605,2.0022198,2.0022198,,0.08743407034373885,True,4.977607385370231,7.883015016272795,26.784795,90.0,90.0,97.67157433488121,1041.5897272130467,
3.3088,2dm-5702,mp-761135,mp-761135,top-down,Li3Sb2(PO4)3,Li3 O12 P3 Sb2,A2B3C3D12,Li-O-P-Sb,4,mp-761135_top-down-relax,147,P-3,Li|O|P|Sb,147,P-3,-3,trigonal,spglib,-P 3,3.3088,-0.1163,-3.4251,False,False,-259.30331271,-6.48258281775,-240.64728359,-6.01618208975,-6.48258281775,-6.01618208975,-0.0,-0.0,,0.0980831000000002,False,8.82852298,8.828522946593333,28.661246,90.0,90.0,59.99999987482803,1934.6472919605728,
2.6433000000000004,2dm-5703,mp-571661,mp-571661,top-down,K2HgCl4,Cl4 Hg1 K2,AB2C4,Cl-Hg-K,3,mp-571661_top-down-relax,11,P2_1/m,Cl|Hg|K,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.6433000000000004,-2.6816,-5.3249,False,False,-38.0419246,-2.717280328571429,-25.77499793,-1.8410712807142857,-2.717280328571429,-1.8410712807142857,-0.0,-0.0,0.09249988071428561,0.07044452857142769,False,7.87274285,9.05305849,26.316422,90.0,90.0,90.0,1875.634594768992,
1.1226,2dm-5704,mp-622262,mp-622262,top-down,Te6MoBr3,Br3 Mo1 Te6,AB3C6,Br-Mo-Te,3,mp-622262_top-down-relax,2,P-1,Br|Mo|Te,2,P-1,-1,triclinic,spglib,-P 1,1.1226,-1.8219,-2.9445,False,False,-148.54889528,-3.7137223820000003,-125.5747684,-3.13936921,-3.7137223820000003,-3.13936921,0.0,0.0,,0.0037582872083334884,False,8.477224827880715,17.07186808473793,30.566166,90.0,90.0,95.26554267046338,4404.93135164414,
1.4536,2dm-5705,mp-2071,mp-2071,top-down,Zn3P2,P2 Zn3,A2B3,P-Zn,2,mp-2071_top-down-relax,115,P-4m2,P|Zn,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,1.4536,-1.5315,-2.9851,True,False,-58.2721749,-2.9136087450000003,-28.36196779,-1.4180983895000001,-2.9136087450000003,-1.4180983895000001,-0.0,-0.0,,0.16145153275000013,False,8.29939897,8.29939897,28.068925,90.0,90.0,90.0,1933.3882069740564,
2.888,2dm-5706,mp-29710,mp-29710,top-down,Hg4P2O7,Hg4 O7 P2,A2B4C7,Hg-O-P,3,mp-29710_top-down-relax,13,P2/c,Hg|O|P,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.888,-2.3743,-5.2623,True,False,-126.90499985,-4.880961532692307,-102.52332969,-3.943204988076923,-4.880961532692307,-3.943204988076923,-0.0,-0.0,0.20513927884615413,0.031563969230767874,False,8.929709180441385,9.836279591913247,26.94499,90.0,90.0,93.6079911070519,2362.025403484022,
0.0,2dm-5707,mp-26944,mp-26944,top-down,Sn2P3O10,O10 P3 Sn2,A2B3C10,O-P-Sn,3,mp-26944_top-down-relax,11,P2_1/m,O|P|Sn,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-203.51718747,-6.783906249,-183.71154314,-6.123718104666667,-6.783906249,-6.123718104666667,0.9734526,0.9734526,0.062190517333333695,0.11270720837499582,False,4.92626349,8.73355968,29.387033,90.0,90.0,90.0,1264.3423061414835,
1.8881000000000001,2dm-5708,mp-989194,mp-989194,top-down,SnBrCl,Br1 Cl1 Sn1,ABC,Br-Cl-Sn,3,mp-989194_top-down-relax,129,P4/nmm,Br|Cl|Sn,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.8881000000000001,-3.2959,-5.184,True,False,-19.7572435,-3.2928739166666667,-13.76019798,-2.29336633,-3.2928739166666667,-2.29336633,0.0,0.0,0.11860420999999999,0.09017050541666638,False,6.14053699,6.14053699,26.468116,90.0,90.0,90.0,998.011930621041,
2.9438999999999997,2dm-5709,mp-22577,mp-22577,top-down,Pb3SO6,O6 Pb3 S1,AB3C6,O-Pb-S,3,mp-22577_top-down-relax,51,Pmma,O|Pb|S,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.9438999999999997,-0.7995,-3.7434,True,False,-115.41425671,-5.7707128355,-95.92714759,-4.7963573795,-5.7707128355,-4.7963573795,0.0,0.0,0.09699206800000049,0.07422639325000535,False,5.71954417,10.06136662,25.398883,90.0,90.0,90.0,1461.615062795605,
2.4528,2dm-5710,mp-753163,mp-753163,top-down,HoIO,Ho1 I1 O1,ABC,Ho-I-O,3,mp-753163_top-down-relax,164,P-3m1,Ho|I|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.4528,0.2795,-2.1733,True,False,-38.14415246,-6.357358743333333,-33.35464761,-5.559107935,-6.357358743333333,-5.559107935,0.0,0.0,0.03908861333333302,0.0689976683333251,False,3.89391336,3.8939133081288713,27.13963,90.0,90.0,59.999999559342236,356.3749052951399,
2.6038,2dm-5711,mp-755703,mp-755703,top-down,LiSbO2,Li1 O2 Sb1,ABC2,Li-O-Sb,3,mp-755703_top-down-relax,13,P2/c,Li|O|Sb,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.6038,-0.8205,-3.4243,False,False,-44.73723169,-5.59215396125,-40.27230504,-5.03403813,-5.59215396125,-5.03403813,-0.0,-0.0,0.0624685300000003,0.0087275752777769,False,5.295713064761384,5.385203053189627,21.85444,90.0,90.0,99.0481558231286,615.5001582770236,
2.6847,2dm-5712,mp-566379,mp-566379,top-down,KCrIO6,Cr1 I1 K1 O6,ABCD6,Cr-I-K-O,4,mp-566379_top-down-relax,14,P2_1/c,Cr|I|K|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.6847,-1.7361,-4.4208,False,False,-194.39013511,-5.399725975277778,-164.86416078,-4.5795600216666665,-5.399725975277778,-4.5795600216666665,-0.0001399,-0.0001399,0.10359847972222269,0.056056619722228085,True,4.56734096,14.21434003563309,27.911047495288603,90.99942452917377,90.0,90.0,1811.758033867771,
0.36379999999999946,2dm-5713,mp-28965,mp-28965,top-down,AgBi2F12,Ag1 Bi2 F12,AB2C12,Ag-Bi-F,3,mp-28965_top-down-relax,2,P-1,Ag|Bi|F,2,P-1,-1,triclinic,spglib,-P 1,0.36379999999999946,-6.6813,-7.0451,False,False,-58.02132117,-3.868088078,-41.00316458,-2.7335443053333335,-3.868088078,-2.7335443053333335,1.0013938,1.0013938,0.03183045866666667,0,False,5.149232593376005,5.605613429202235,28.061821,90.0,90.0,114.88094801925726,734.8130669549155,
3.5169000000000006,2dm-5714,mp-23559,mp-23559,top-down,In(IO3)3,I3 In1 O9,AB3C9,I-In-O,3,mp-23559_top-down-relax,147,P-3,I|In|O,147,P-3,-3,trigonal,spglib,-P 3,3.5169000000000006,-1.4342,-4.9511,False,False,-117.13800818,-4.505308006923077,-99.57083069,-3.829647334230769,-4.505308006923077,-3.829647334230769,0.0,0.0,0.12674832076923082,0.042600450769231024,False,9.84084778,9.840847319053049,23.080881,90.0,90.0,59.999998450539664,1935.7444139294248,
2.8542999999999994,2dm-5715,mp-571442,mp-571442,top-down,YI3,I3 Y1,AB3,I-Y,2,mp-571442_top-down-relax,162,P-31m,I|Y,162,P-31m,-3m,trigonal,spglib,-P 3 2,2.8542999999999994,-1.3139,-4.1682,False,False,-33.5022037,-4.1877754625,-28.11607221,-3.51450902625,-4.1877754625,-3.51450902625,0.0,0.0,0.0923885362500001,0,False,7.510525820000002,7.510525980154152,23.545523,90.0,90.0,60.00000076902923,1150.216710696249,
0.0,2dm-5716,mp-675326,mp-675326,top-down,Nb4IrSe10,Ir1 Nb4 Se10,AB4C10,Ir-Nb-Se,3,mp-675326_top-down-relax,2,P-1,Ir|Nb|Se,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-94.6971752,-6.313145013333334,-82.52999946,-5.501999964,-6.313145013333334,-5.501999964,8.29e-05,8.29e-05,,0.03855131950000068,False,6.075910609710154,9.303536031635277,23.406478,90.0,90.0,72.41378063246884,1261.2709489263518,
1.1299000000000001,2dm-5717,mp-764393,mp-764393,top-down,LiV(SO4)3,Li1 O12 S3 V1,ABC3D12,Li-O-S-V,4,mp-764393_top-down-relax,2,P-1,Li|O|S|V,2,P-1,-1,triclinic,spglib,-P 1,1.1299000000000001,-4.9159,-6.0458,False,False,-209.84634072,-6.171951197647059,-188.95507178,-5.55750211117647,-6.171951197647059,-5.55750211117647,1.38e-05,1.38e-05,0.031942008823530266,0.040913307450979985,True,7.650202773858232,8.99459174790968,26.277647,90.32494948688014,85.99595458950394,69.56388999017247,1689.36444275295,
0.0,2dm-5718,mvc-3449,mvc-3449,top-down,YCrF5,Cr1 F5 Y1,ABC5,Cr-F-Y,3,mvc-3449_top-down-relax,47,Pmmm,Cr|F|Y,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-42.83935871,-6.119908387142857,-33.95307493,-4.850439275714286,-6.119908387142857,-4.850439275714286,4.0034532,4.0034532,0.645368218571428,0.6653536560714288,True,4.44318436,8.3815554,24.388318,90.0,90.0,90.0,908.2403721470829,
2.5329999999999995,2dm-5719,mp-762001,mp-762001,top-down,LiNiPO4,Li1 Ni1 O4 P1,ABCD4,Li-Ni-O-P,4,mp-762001_top-down-relax,4,P2_1,Li|Ni|O|P,4,P2_1,2,monoclinic,spglib,P 2yb,2.5329999999999995,-1.7118,-4.2448,False,False,-170.0293465,-6.072476660714286,-147.61230922,-5.271868186428571,-6.072476660714286,-5.271868186428571,7.9806849,7.9806849,,0.20053210464285787,True,5.13521978,8.4709591,27.207246,90.0,90.0,90.0,1183.521641659551,
3.4707000000000003,2dm-5720,mp-763437,mp-763437,top-down,LiWF6,F6 Li1 W1,ABC6,F-Li-W,3,mp-763437_top-down-relax,14,P2_1/c,F|Li|W,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.4707000000000003,-2.8101,-6.2808,False,False,-169.43599433,-5.2948748228125,-138.64277313,-4.3325866603125,-5.2948748228125,-4.3325866603125,4.0000314,4.0000314,0.024162288437500123,0,True,5.0048702,10.133983455555022,27.092546,89.88761317398,90.0,90.0,1374.1115609429137,
4.3336,2dm-5721,mp-754355,mp-754355,top-down,Tm(HO)3,H3 O3 Tm1,AB3C3,H-O-Tm,3,mp-754355_top-down-relax,14,P2_1/c,H|O|Tm,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.3336,-0.6874,-5.021,False,False,-171.89883968,-6.139244274285715,-158.89450136,-5.67480362,-6.139244274285715,-5.67480362,0.0,0.0,0.06703472607142835,0.06445539133928513,False,6.02570852,10.83897701,24.367563,90.0,90.0,90.0,1591.5068511753886,
0.0,2dm-5722,mp-764976,mp-764976,top-down,Li2Cr(PO4)2,Cr1 Li2 O8 P2,AB2C2D8,Cr-Li-O-P,4,mp-764976_top-down-relax,147,P-3,Cr|Li|O|P,147,P-3,-3,trigonal,spglib,-P 3,0.0,,,False,True,-83.73480777,-6.441139059230769,-76.06682637,-5.851294336153846,-6.441139059230769,-5.851294336153846,1.2639511,1.2639511,0.45482373923076924,0.4721403738003689,True,4.845462532447863,4.857065481069238,29.658575002844668,89.92303286134602,89.91554370462472,60.0386003245067,604.7255596439742,
1.1654,2dm-5723,mvc-14333,mvc-14333,top-down,VZnF5,F5 V1 Zn1,ABC5,F-V-Zn,3,mvc-14333_top-down-relax,2,P-1,F|V|Zn,2,P-1,-1,triclinic,spglib,-P 1,1.1654,-4.8034,-5.9688,False,False,-68.91969521,-4.922835372142857,-50.18540735,-3.5846719535714286,-4.922835372142857,-3.5846719535714286,1.9974175,1.9974175,0.34462992857142893,0.2966447807142858,True,7.503190499639454,7.833817224702531,20.404759,90.7288062065576,90.78707146454829,60.40619030934406,1042.781897854816,
0.0,2dm-5724,mp-984703,mp-984703,top-down,CeGe5,Ce1 Ge5,AB5,Ce-Ge,2,mp-984703_top-down-relax,47,Pmmm,Ce|Ge,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-28.30532158,-4.717553596666667,-14.26101275,-2.3768354583333333,-4.717553596666667,-2.3768354583333333,-0.0001214,-0.0001214,0.49550929666666654,0.40945104083333383,False,3.4551894,6.33142662,22.763085,90.0,90.0,90.0,497.9715788823848,
2.2699999999999996,2dm-5725,mp-30287,mp-30287,top-down,LuPS4,Lu1 P1 S4,ABC4,Lu-P-S,3,mp-30287_top-down-relax,14,P2_1/c,Lu|P|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.2699999999999996,-1.723,-3.993,True,False,-130.14417742,-5.422674059166667,-122.01278278,-5.0838659491666665,-5.422674059166667,-5.0838659491666665,-0.0,-0.0,0.06213890041666659,0,False,6.45239801,12.49793632,25.128897,90.0,90.0,90.0,2026.435953983741,
3.8636,2dm-5726,mp-23674,mp-23674,top-down,NaH4BrO2,Br1 H4 Na1 O2,ABC2D4,Br-H-Na-O,4,mp-23674_top-down-relax,14,P2_1/c,Br|H|Na|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.8636,-0.8968,-4.7604,False,False,-141.4751215,-4.421097546875,-129.32456557,-4.0413926740625,-4.421097546875,-4.0413926740625,-0.0,-0.0,0.07028987593750013,0.06455823749999912,False,6.55352820527215,10.11487916,24.383046053835724,90.0,89.88054679284434,90.0,1616.303400798213,
1.7812999999999999,2dm-5727,mvc-10730,mvc-10730,top-down,MgW4O9,Mg1 O9 W4,AB4C9,Mg-O-W,3,mvc-10730_top-down-relax,85,P4/n,Mg|O|W,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,1.7812999999999999,-1.9798,-3.7611,True,False,-193.36738103,-6.905977893928571,-166.2329709,-5.936891817857143,-6.905977893928571,-5.936891817857143,16.0111921,16.0111921,0.43736980821428606,0.5797534155357145,True,9.20563871468986,9.206733536177847,26.528193,90.0,90.0,89.99662801317889,2248.3668226832424,
0.8259000000000003,2dm-5728,mp-676778,mp-676778,top-down,KBiF4,Bi1 F4 K1,ABC4,Bi-F-K,3,mp-676778_top-down-relax,8,Cm,Bi|F|K,8,Cm,m,monoclinic,spglib,C -2y,0.8259000000000003,-2.0462,-2.8721,False,False,-53.55039787,-4.462533155833333,-40.08533007,-3.3404441725,-4.462533155833333,-3.3404441725,0.0,0.0,0.139334966666667,0.22327838770833264,False,4.29763102,4.186798366546791,32.482668,90.0,90.0,120.8796088713126,501.62072459582953,
2.3159,2dm-5729,mp-765215,mp-765215,top-down,VF4,F4 V1,AB4,F-V,2,mp-765215_top-down-relax,59,Pmmn,F|V,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,2.3159,-5.4107,-7.7266,True,False,-112.60360716,-5.630180358,-88.78305597,-4.4391527985,-5.630180358,-4.4391527985,3.9977071,3.9977071,,0.007788292999999946,True,7.43714899,7.57333341,23.484716,90.0,90.0,90.0,1322.7533534938464,
2.3436,2dm-5730,mp-542115,mp-542115,top-down,Hg3Se3O10,Hg3 O10 Se3,A3B3C10,Hg-O-Se,3,mp-542115_top-down-relax,4,P2_1,Hg|O|Se,4,P2_1,2,monoclinic,spglib,P 2yb,2.3436,-3.1725,-5.5161,True,False,-139.18484705,-4.3495264703125,-114.81073635,-3.5878355109375,-4.3495264703125,-3.5878355109375,0.0,0.0,0.11911536656250021,0.03779060531249989,False,5.57500112,11.374290918844457,30.467217,91.26870375828226,90.0,90.0,1931.5039359579384,
1.4007999999999998,2dm-5731,mvc-6997,mvc-6997,top-down,ZnP2WO7,O7 P2 W1 Zn1,ABC2D7,O-P-W-Zn,4,mvc-6997_top-down-relax,2,P-1,O|P|W|Zn,2,P-1,-1,triclinic,spglib,-P 1,1.4007999999999998,-0.9106,-2.3114,False,False,-146.76367736,-6.671076243636364,-130.61386805,-5.936994002272727,-6.671076243636364,-5.936994002272727,6.02281,6.02281,0.13323059727272746,0.28015035801136356,True,5.770145085492712,6.545284868196443,30.224699,90.0,90.0,116.16839827661154,1024.501441079391,
2.3318000000000003,2dm-5732,mp-25135,mp-25135,top-down,RbV3(SeO6)2,O12 Rb1 Se2 V3,AB2C3D12,O-Rb-Se-V,4,mp-25135_top-down-relax,143,P3,O|Rb|Se|V,143,P3,3,trigonal,spglib,P 3,2.3318000000000003,-2.5576,-4.8894,False,,,,-101.37302075,-5.631834486111111,,-5.631834486111111,0.0,0.0,0.09231746944444463,,True,7.14105516,7.141055987782213,25.24345,90.0,90.0,119.99999615302673,1114.8185424775936,
3.3388,2dm-5733,mp-754300,mp-754300,top-down,HoBiO3,Bi1 Ho1 O3,ABC3,Bi-Ho-O,3,mp-754300_top-down-relax,147,P-3,Bi|Ho|O,147,P-3,-3,trigonal,spglib,-P 3,3.3388,0.1648,-3.174,False,False,-68.86662021,-6.886662020999999,-58.40920328,-5.840920328,-6.886662020999999,-5.840920328,0.0,0.0,0.28974939200000005,0.20137046299999817,False,6.03159468,6.031593844972492,25.183875,90.0,90.0,60.00000113884863,793.4461014153175,
0.1277999999999999,2dm-5734,mp-27164,mp-27164,top-down,FeP4,Fe1 P4,AB4,Fe-P,2,mp-27164_top-down-relax,14,P2_1/c,Fe|P,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.1277999999999999,-1.3727,-1.5005,False,False,-180.04559084,-6.0015196946666665,-162.18995025,-5.406331675000001,-6.0015196946666665,-5.406331675000001,-3e-07,-3e-07,,0.38814034683333354,False,6.14930327,11.13866023,24.453123,90.0,90.0,90.0,1674.9166544015816,
0.0,2dm-5735,mp-28866,mp-28866,top-down,Te2OsCl12,Cl12 Os1 Te2,AB2C12,Cl-Os-Te,3,mp-28866_top-down-relax,2,P-1,Cl|Os|Te,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-47.29919262,-3.153279508,-40.60549639,-2.707033092666667,-3.153279508,-2.707033092666667,2.000641,2.000641,0.044935233999999546,0.02496675516666702,False,6.488654738139849,6.898634487911821,28.62267989611888,90.26854380508237,90.07923912429742,62.83812725848322,1139.9260848664064,
3.4459,2dm-5736,mp-637336,mp-637336,top-down,NaSbMoO5,Mo1 Na1 O5 Sb1,ABCD5,Mo-Na-O-Sb,4,mp-637336_top-down-relax,14,P2_1/c,Mo|Na|O|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.4459,-0.2794,-3.7253,False,False,-199.18286423,-6.2244645071875,-171.50101747,-5.3594067959375,-6.2244645071875,-5.3594067959375,-0.0,-0.0,,0.12302151968749975,True,5.59519078,10.89725812,27.633572,90.0,90.0,90.0,1684.8807332039119,
0.6681000000000008,2dm-5737,mvc-8406,mvc-8406,top-down,Cr2O5,Cr2 O5,A2B5,Cr-O,2,mvc-8406_top-down-relax,59,Pmmn,Cr|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.6681000000000008,-4.6248,-5.2929,False,False,-96.55908137,-6.897077240714286,-81.5804292,-5.827173514285714,-6.897077240714286,-5.827173514285714,4.0006417,4.0006417,0.028618289285715193,0.09941767482142883,True,3.71718135,10.62082182,24.13305,90.0,90.0,90.0,952.7612492246889,
2.7487999999999997,2dm-5738,mvc-10067,mvc-10067,top-down,MgTi4O9,Mg1 O9 Ti4,AB4C9,Mg-O-Ti,3,mvc-10067_top-down-relax,85,P4/n,Mg|O|Ti,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,2.7487999999999997,-2.8203,-5.5691,False,False,-234.30784101,-8.368137178928572,-206.80663472,-7.38595124,-8.368137178928572,-7.38595124,-0.0,-0.0,0.1428557589285715,0.19909756928571198,False,8.50069191,8.50069191,26.165499,90.0,90.0,90.0,1890.7650861734794,
3.5454,2dm-5739,mp-30247,mp-30247,top-down,Mg(HO)2,H2 Mg1 O2,AB2C2,H-Mg-O,3,mp-30247_top-down-relax,164,P-3m1,H|Mg|O,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.5454,-0.5087,-4.0541,True,False,-26.85363423,-5.370726846,-24.35480956,-4.870961912,-5.370726846,-4.870961912,0.0,0.0,0.05736565999999943,0.008789378000000347,False,3.15891827,3.1589175719080345,24.029001,90.0,90.0,119.9999969431808,207.65531136188295,
3.4876,2dm-5740,mp-22342,mp-22342,top-down,PbSeO4,O4 Pb1 Se1,ABC4,O-Pb-Se,3,mp-22342_top-down-relax,14,P2_1/c,O|Pb|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.4876,-1.3279,-4.8155,False,False,-129.06559697,-5.377733207083334,-109.97741504,-4.582392293333333,-5.377733207083334,-4.582392293333333,0.0,0.0,0.13714748458333315,0,False,7.28585633,8.91099429,24.145796,90.0,90.0,90.0,1567.647071890182,
0.0,2dm-5741,mp-14815,mp-14815,top-down,TaTe5Pt,Pt1 Ta1 Te5,ABC5,Pt-Ta-Te,3,mp-14815_top-down-relax,51,Pmma,Pt|Ta|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-72.12191991,-5.151565707857143,-60.58306254,-4.32736161,-5.151565707857143,-4.32736161,0.0,0.0,0.07093360785714342,0,False,3.78291967,15.61777579,24.518961,90.0,90.0,90.0,1448.5996162048564,
0.0,2dm-5742,mp-23955,mp-23955,top-down,CuH2SeO5,Cu1 H2 O5 Se1,ABC2D5,Cu-H-O-Se,4,mp-23955_top-down-relax,2,P-1,Cu|H|O|Se,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-90.11764653,-5.006535918333333,-76.96177316,-4.275654064444445,-5.006535918333333,-4.275654064444445,0.0138709,0.0138709,,0.04469850666666808,False,5.065236035978861,10.00182688335335,24.107494,90.0,90.0,77.7186895075934,1193.3745561561107,
0.5205000000000001,2dm-5743,mp-29072,mp-29072,top-down,Nb2SiTe4,Nb2 Si1 Te4,AB2C4,Nb-Si-Te,3,mp-29072_top-down-relax,55,Pbam,Nb|Si|Te,55,Pbam,mmm,orthorhombic,spglib,-P 2 2ab,0.5205000000000001,-0.9201,-1.4406,False,False,-83.26577061,-5.947555043571429,-71.10061335,-5.078615239285715,-5.947555043571429,-5.078615239285715,0.0,0.0,0.08013502678571349,0,False,6.42628305,7.96084344,23.785815,90.0,90.0,90.0,1216.8497864269575,
0.3228,2dm-5744,mp-28487,mp-28487,top-down,Ge5(Te4As)2,As2 Ge5 Te8,A2B5C8,As-Ge-Te,3,mp-28487_top-down-relax,164,P-3m1,As|Ge|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.3228,-0.2013,-0.5241,False,False,-58.26285297,-3.8841901979999998,-43.21577683,-2.881051788666667,-3.8841901979999998,-2.881051788666667,0.0,0.0,0.025294565999999907,0.019446151333333717,False,4.20763943,4.207640356165073,64.274862,90.0,90.0,120.00000050185905,985.4824861635484,
1.4830999999999999,2dm-5745,mp-22856,mp-22856,top-down,Bi2S3,Bi2 S3,A2B3,Bi-S,2,mp-22856_top-down-relax,11,P2_1/m,Bi|S,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.4830999999999999,-1.6595,-3.1426,False,False,-43.3816042,-4.3381604199999995,-35.9127439,-3.59127439,-4.3381604199999995,-3.59127439,-0.0,-0.0,0.14636331199999963,0,False,4.03143858,9.47647452,24.948012,90.0,90.0,90.0,953.1094841046938,
0.0,2dm-5746,mp-867561,mp-867561,top-down,Li2Cu2F7,Cu2 F7 Li2,A2B2C7,Cu-F-Li,3,mp-867561_top-down-relax,4,P2_1,Cu|F|Li,4,P2_1,2,monoclinic,spglib,P 2yb,0.0,,,False,True,-92.29819078,-4.195372308181818,-64.58850627,-2.935841194090909,-4.195372308181818,-2.935841194090909,-0.0083233,-0.0083233,0.05212851727272749,0.107125427272722,False,3.8309204419415153,5.2303415752490325,29.469277,90.19068534258588,80.78678971774669,90.33138922057012,582.8475741981423,
1.8883999999999999,2dm-5747,mp-774151,mp-774151,top-down,VSb(PO4)2,O8 P2 Sb1 V1,ABC2D8,O-P-Sb-V,4,mp-774151_top-down-relax,11,P2_1/m,O|P|Sb|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.8883999999999999,-2.5061,-4.3945,True,False,-170.69770818,-7.1124045075,-156.82733896,-6.534472456666666,-7.1124045075,-6.534472456666666,4.0047837,4.0047837,,0.11154921124999895,True,4.87938179,5.95198005,31.241379,90.0,90.0,90.0,907.3116000143652,
1.9708999999999999,2dm-5748,mvc-2430,mvc-2430,top-down,ZnSnO2,O2 Sn1 Zn1,ABC2,O-Sn-Zn,3,mvc-2430_top-down-relax,2,P-1,O|Sn|Zn,2,P-1,-1,triclinic,spglib,-P 1,1.9708999999999999,0.0069,-1.964,False,False,-79.4919388,-4.968246175,-57.86839003,-3.616774376875,-4.968246175,-3.616774376875,-0.0,-0.0,0.00607565562500012,0.1896557975000004,False,3.3944756444205573,7.947136911748588,26.334238,90.0,90.0,88.8598982421757,710.2613177370015,
0.6672000000000002,2dm-5749,mp-764303,mp-764303,top-down,Mn2OF4,F4 Mn2 O1,AB2C4,F-Mn-O,3,mp-764303_top-down-relax,31,Pmn2_1,F|Mn|O,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,0.6672000000000002,-5.4782,-6.1454,False,False,-85.37051571,-6.097893979285715,-66.41919886,-4.744228489999999,-6.097893979285715,-4.744228489999999,15.9989755,15.9989755,0.052174720000000896,0.0727751011309552,True,3.05254051,12.07691971,22.802249,90.0,90.0,90.0,840.6114456677457,
0.0,2dm-5750,mvc-274,mvc-274,top-down,Sr2Cu2TeO7,Cu2 O7 Sr2 Te1,AB2C2D7,Cu-O-Sr-Te,4,mvc-274_top-down-relax,26,Pmc2_1,Cu|O|Sr|Te,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,0.0,,,False,True,-130.18571032,-5.424404596666666,-105.22641981,-4.3844341587499995,-5.424404596666666,-4.3844341587499995,0.0020788,0.0020788,0.02625311833333388,0.3141265579166719,False,5.122613870756819,5.190453716841216,30.001916,90.00706475791554,90.00715831798159,89.98722851563939,797.7116179879793,
1.4354999999999998,2dm-5751,mp-625930,mp-625930,top-down,V3(HO2)4,H4 O8 V3,A3B4C8,H-O-V,3,mp-625930_top-down-relax,8,Cm,H|O|V,8,Cm,m,monoclinic,spglib,C -2y,1.4354999999999998,-2.4929,-3.9284,False,False,-95.66755724,-6.377837149333333,-84.46994187,-5.631329458,-6.377837149333333,-5.631329458,2.9986322,2.9986322,,0.2716425749999978,True,3.88283596,8.73147378972219,26.79566,90.0,90.0,102.84692767504205,885.7093438161882,
1.0945,2dm-5752,mp-27741,mp-27741,top-down,TeAuI,Au1 I1 Te1,ABC,Au-I-Te,3,mp-27741_top-down-relax,14,P2_1/c,Au|I|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.0945,-2.1326,-3.2271,False,False,-33.27546263,-2.7729552191666667,-22.69824981,-1.8915208175,-2.7729552191666667,-1.8915208175,0.0,0.0,0.08977333250000008,0,False,7.29083613,7.72646803,24.72051,90.0,90.0,90.0,1392.5659608548901,
1.6149,2dm-5753,mp-28836,mp-28836,top-down,TeCF2,C1 F2 Te1,ABC2,C-F-Te,3,mp-28836_top-down-relax,2,P-1,C|F|Te,2,P-1,-1,triclinic,spglib,-P 1,1.6149,-2.1696,-3.7845,False,False,-75.52933682,-4.72058355125,-65.8028768,-4.1126798,-4.72058355125,-4.1126798,-0.0,-0.0,0.05410080468749978,0.6360644468750003,False,6.997675164769028,7.322261768037868,24.142991631793628,90.11514517308812,91.25985729286461,91.96738532348596,1236.0253352763825,
1.0839000000000003,2dm-5754,mp-560333,mp-560333,top-down,Ta2Te4Br10O,Br10 O1 Ta2 Te4,AB2C4D10,Br-O-Ta-Te,4,mp-560333_top-down-relax,2,P-1,Br|O|Ta|Te,2,P-1,-1,triclinic,spglib,-P 1,1.0839000000000003,-3.6931,-4.777,False,False,-71.52734784,-4.2074910494117645,-62.26466736,-3.662627491764706,-4.2074910494117645,-3.662627491764706,0.0,0.0,0.1062026470588231,0.005840592323528071,False,8.873312690671998,10.885791266876216,25.069232,90.0,90.0,104.06365222415448,2348.931528508778,
4.1367,2dm-5755,mp-763769,mp-763769,top-down,Li2Fe(PO3)4,Fe1 Li2 O12 P4,AB2C4D12,Fe-Li-O-P,4,mp-763769_top-down-relax,2,P-1,Fe|Li|O|P,2,P-1,-1,triclinic,spglib,-P 1,4.1367,0.3312,-3.8055,False,False,-129.33768065,-6.807246350000001,-118.37318556,-6.230167661052631,-6.807246350000001,-6.230167661052631,3.9999522,3.9999522,,0.13898499201754433,True,5.300729152825537,7.188771545908312,27.561819,90.0,90.0,70.30100658269698,988.7981414690076,
0.7473999999999998,2dm-5756,mvc-10455,mvc-10455,top-down,ZnCr4O9,Cr4 O9 Zn1,AB4C9,Cr-O-Zn,3,mvc-10455_top-down-relax,85,P4/n,Cr|O|Zn,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,0.7473999999999998,-4.0621,-4.8095,False,False,-188.68094858,-6.738605306428572,-155.34801266,-5.548143309285714,-6.738605306428572,-5.548143309285714,16.0016219,16.0016219,0.10383516428571404,0.2874646826041696,True,8.42501915,8.42501915,25.463914,90.0,90.0,90.0,1807.4527473076982,
1.7368000000000001,2dm-5757,mp-557437,mp-557437,top-down,KBi(PS3)2,Bi1 K1 P2 S6,ABC2D6,Bi-K-P-S,4,mp-557437_top-down-relax,4,P2_1,Bi|K|P|S,4,P2_1,2,monoclinic,spglib,P 2yb,1.7368000000000001,-0.6774,-2.4142,False,False,-89.46798387,-4.4733991935,-82.24908129,-4.1124540645000005,-4.4733991935,-4.1124540645000005,0.0,0.0,0.17123475399999943,0.07845853112619139,False,6.817149822076344,7.1895444,29.278027,90.0,90.34812287408431,90.0,1434.9540666813919,
0.9680999999999997,2dm-5758,mp-557592,mp-557592,top-down,CrAg(PS3)2,Ag1 Cr1 P2 S6,ABC2D6,Ag-Cr-P-S,4,mp-557592_top-down-relax,13,P2/c,Ag|Cr|P|S,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.9680999999999997,-2.4902,-3.4583,False,False,-102.99201607,-5.1496008035,-92.93646094,-4.646823047,-5.1496008035,-4.646823047,6.0070623,6.0070623,0.06499275100000013,0,False,5.95272472,10.62874114,23.750879,90.0,90.0,90.0,1502.7174048095173,
3.9374000000000002,2dm-5759,mp-759128,mp-759128,top-down,Li3Sb2(PO4)3,Li3 O12 P3 Sb2,A2B3C3D12,Li-O-P-Sb,4,mp-759128_top-down-relax,5,C2,Li|O|P|Sb,5,C2,2,monoclinic,spglib,C 2y,3.9374000000000002,-2.0076,-5.945,False,False,-128.40974093,-6.4204870465,-118.41627278,-5.920813639,-6.4204870465,-5.920813639,-0.0,-0.0,,0.1601788712500003,False,8.307639161150476,8.307639210168205,25.624285,90.0,90.0,59.528133478056176,1524.2385421176991,
1.1895000000000002,2dm-5760,mp-27747,mp-27747,top-down,PdI2,I2 Pd1,AB2,I-Pd,2,mp-27747_top-down-relax,14,P2_1/c,I|Pd,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.1895000000000002,-2.4608,-3.6503,False,False,-35.75279232,-2.97939936,-24.04370819,-2.003642349166667,-2.97939936,-2.003642349166667,-0.0,-0.0,0.13057268749999995,0,False,6.99733575,8.50919069,25.961925,90.0,90.0,90.0,1545.8162208211816,
3.4739,2dm-5761,mvc-14214,mvc-14214,top-down,ZnCrF5,Cr1 F5 Zn1,ABC5,Cr-F-Zn,3,mvc-14214_top-down-relax,13,P2/c,Cr|F|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.4739,-3.7387,-7.2126,False,False,-70.56574872,-5.040410622857143,-52.05487102,-3.7182050728571427,-5.040410622857143,-3.7182050728571427,6.0001655,6.0001655,0.12028152142857174,0.1028617049999987,True,6.962639079749144,5.694969434399488,23.821763,90.0,90.0,104.46641982988699,914.6322677087448,
5.0419,2dm-5762,mp-696166,mp-696166,top-down,CaH4(ClO)2,Ca1 Cl2 H4 O2,AB2C2D4,Ca-Cl-H-O,4,mp-696166_top-down-relax,30,Pnc2,Ca|Cl|H|O,30,Pnc2,mm2,orthorhombic,spglib,P 2 -2bc,5.0419,-0.2535,-5.2954,False,False,-84.64375329,-4.702430738333334,-78.54325268,-4.363514037777778,-4.702430738333334,-4.363514037777778,-0.0,-0.0,0.06851405472222272,0.037046883333333724,False,5.71018969,7.37467349,25.201808,90.0,90.0,90.0,1061.2679064472304,
0.0,2dm-5763,mp-675301,mp-675301,top-down,Na(NO)2,N2 Na1 O2,AB2C2,N-Na-O,3,mp-675301_top-down-relax,1,P1,N|Na|O,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-58.3668982,-5.83668982,-51.85611187,-5.185611187,-5.83668982,-5.185611187,0.0903188,0.0903188,,0.37525610184133207,False,3.706132333598847,3.7228364831642358,27.41673,109.8491470389672,80.26100645072015,98.38135528717774,349.0811162447554,
0.028999999999999915,2dm-5764,mvc-8020,mvc-8020,top-down,ZnCu(GeO3)2,Cu1 Ge2 O6 Zn1,ABC2D6,Cu-Ge-O-Zn,4,mvc-8020_top-down-relax,14,P2_1/c,Cu|Ge|O|Zn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.028999999999999915,-3.2907,-3.3197,True,False,-227.05552393,-5.6763880982499995,-172.75679951,-4.31891998775,-5.6763880982499995,-4.31891998775,0.000193,0.000193,,0.15130459958334175,False,5.257846742297054,9.64664245,28.570113,90.0,102.03318104182881,90.0,1417.2514862820697,
0.7075,2dm-5765,mvc-9819,mvc-9819,top-down,SbO2,O2 Sb1,AB2,O-Sb,2,mvc-9819_top-down-relax,1,P1,O|Sb,1,P1,1,triclinic,spglib,P 1,0.7075,-1.0639,-1.7714,False,False,-211.26068475,-5.8683523541666665,-191.784325,-5.327342361111111,-5.8683523541666665,-5.327342361111111,-0.0,-0.0,0.03661884277777805,0.18418165583333312,False,6.359036522492757,7.464632019171531,33.023735,90.0,90.0,63.12249744657477,1398.2301088611696,
1.7444000000000002,2dm-5766,mp-23170,mp-23170,top-down,IO2,I1 O2,AB2,I-O,2,mp-23170_top-down-relax,14,P2_1/c,I|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.7444000000000002,-1.282,-3.0264,False,False,-96.43061793,-4.01794241375,-84.70376435,-3.5293235145833335,-4.01794241375,-3.5293235145833335,0.0,0.0,0.08781507916666609,0.03066617724999965,False,6.91218874,8.27438851,24.518267,90.0,90.0,90.0,1402.3010749512555,
1.5426000000000002,2dm-5767,mvc-4607,mvc-4607,top-down,Mo2O5,Mo2 O5,A2B5,Mo-O,2,mvc-4607_top-down-relax,59,Pmmn,Mo|O,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,1.5426000000000002,-3.0774,-4.62,True,False,-99.25942537,-7.089958955,-85.65070067,-6.117907190714286,-7.089958955,-6.117907190714286,4.0054215,4.0054215,,0.10836689474489702,True,3.95721579,11.566754608431527,25.358914,90.00401727872652,90.0,90.0,1160.7318598182262,
5.3467,2dm-5768,mp-643458,mp-643458,top-down,LiHSO4,H1 Li1 O4 S1,ABCD4,H-Li-O-S,4,mp-643458_top-down-relax,14,P2_1/c,H|Li|O|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,5.3467,-0.321,-5.6677,True,False,-158.9807392,-5.677883542857143,-146.02987496,-5.2153526771428576,-5.677883542857143,-5.2153526771428576,-0.0,-0.0,0.08409648357142885,0.037815730714286566,False,7.26817002,8.27497704,26.720026,90.0,90.0,90.0,1607.0476415662536,
2.8222,2dm-5769,mp-690650,mp-690650,top-down,ZnH4(ClO3)2,Cl2 H4 O6 Zn1,AB2C4D6,Cl-H-O-Zn,4,mp-690650_top-down-relax,14,P2_1/c,Cl|H|O|Zn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.8222,-0.8372,-3.6594,False,False,-110.9788301,-4.268416542307692,-98.13585623,-3.774456008846154,-4.268416542307692,-3.774456008846154,-0.0,-0.0,,0.11540411653846228,False,6.33372577,8.50071530453642,21.748201,73.36833006477502,90.0,90.0,1121.9620021623607,
0.1344000000000003,2dm-5770,mp-22688,mp-22688,top-down,CuSeO3,Cu1 O3 Se1,ABC3,Cu-O-Se,3,mp-22688_top-down-relax,14,P2_1/c,Cu|O|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.1344000000000003,-3.9638,-4.0982,False,False,-102.51560958,-5.125780479,-80.54129874,-4.0270649370000005,-5.125780479,-4.0270649370000005,-6e-07,-6e-07,,0.036296782499999125,False,6.12848981,12.37304751,22.104064,90.0,90.0,90.0,1676.1090777797992,
2.773,2dm-5771,mp-559143,mp-559143,top-down,Pb3SO6,O6 Pb3 S1,AB3C6,O-Pb-S,3,mp-559143_top-down-relax,2,P-1,O|Pb|S,2,P-1,-1,triclinic,spglib,-P 1,2.773,-0.8232,-3.5962,False,False,-115.81316029,-5.7906580145,-96.68326719,-4.8341633595,-5.7906580145,-4.8341633595,-0.0,-0.0,0.0963247909999998,0.05428121425000576,False,5.822155792981865,7.10148439520804,28.407918,90.0,90.0,93.62394546295425,1172.2036794067733,
1.2149999999999999,2dm-5772,mp-766856,mp-766856,top-down,CuPO3,Cu1 O3 P1,ABC3,Cu-O-P,3,mp-766856_top-down-relax,14,P2_1/c,Cu|O|P,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.2149999999999999,-0.7063,-1.9213,True,False,-254.60670338,-6.3651675845,-215.07647789,-5.37691194725,-6.3651675845,-5.37691194725,-0.0,-0.0,,0.09460646924998972,False,4.74015688,12.14054259,27.977278,90.0,90.0,90.0,1610.0385341839121,
3.9122,2dm-5773,mp-765934,mp-765934,top-down,Li2FeP2O7,Fe1 Li2 O7 P2,AB2C2D7,Fe-Li-O-P,4,mp-765934_top-down-relax,113,P-42_1m,Fe|Li|O|P,113,P-42_1m,-42m,tetragonal,spglib,P -4 2ab,3.9122,-0.2739,-4.1861,False,False,-159.25736243,-6.635723434583333,-142.92688899,-5.95528704125,-6.635723434583333,-5.95528704125,7.9999321,7.9999321,0.1258666608333332,0.15546304541666434,True,7.79798143,7.79798143,24.73417,90.0,90.0,90.0,1504.048132187288,
3.1476000000000006,2dm-5774,mp-677780,mp-677780,top-down,Ca2MgSi2O7,Ca2 Mg1 O7 Si2,AB2C2D7,Ca-Mg-O-Si,4,mp-677780_top-down-relax,113,P-42_1m,Ca|Mg|O|Si,113,P-42_1m,-42m,tetragonal,spglib,P -4 2ab,3.1476000000000006,-1.3488,-4.4964,True,False,-163.69497583,-6.8206239929166665,-146.37291572,-6.098871488333334,-6.8206239929166665,-6.098871488333334,0.0,0.0,0.3739515058333325,0.43599878020833405,False,8.63098390918325,8.630983014201778,18.17836,89.98679625411467,89.98679625548381,90.00931286680779,1354.1763971095163,
1.5135999999999998,2dm-5775,mvc-400,mvc-400,top-down,Sb2O3,O3 Sb2,A2B3,O-Sb,2,mvc-400_top-down-relax,51,Pmma,O|Sb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,1.5135999999999998,-1.2334,-2.747,True,False,-113.77322788,-5.6886613939999995,-103.09758492,-5.154879246,-5.6886613939999995,-5.154879246,-0.0,-0.0,,0.26895244550000097,False,3.3608858,15.62807267,24.810649,90.0,90.0,90.0,1303.1586843055818,
0.0,2dm-5776,mvc-12967,mvc-12967,top-down,ZnNi2S5,Ni2 S5 Zn1,AB2C5,Ni-S-Zn,3,mvc-12967_top-down-relax,11,P2_1/m,Ni|S|Zn,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-68.57295944,-4.285809965,-49.94351093,-3.121469433125,-4.285809965,-3.121469433125,0.0022063,0.0022063,0.21100600687499993,0.28267661687499857,False,4.18985643,12.896697304762975,21.10285,89.22735616024612,90.0,90.0,1140.1953641886532,
2.9669999999999996,2dm-5777,mp-690541,mp-690541,top-down,Tl2SO3,O3 S1 Tl2,AB2C3,O-S-Tl,3,mp-690541_top-down-relax,14,P2_1/c,O|S|Tl,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.9669999999999996,0.5422,-2.4248,False,False,-120.1517539,-5.006323079166667,-96.36951305,-4.015396377083333,-5.006323079166667,-4.015396377083333,0.0,0.0,0.054751792083333584,0.10688983822916498,False,6.69789124,11.246975489352673,23.363984,92.28690071724878,90.0,90.0,1758.6309250892557,
0.0,2dm-5778,mvc-10587,mvc-10587,top-down,Mn4ZnO9,Mn4 O9 Zn1,AB4C9,Mn-O-Zn,3,mvc-10587_top-down-relax,85,P4/n,Mn|O|Zn,85,P4/n,4/m,tetragonal,spglib,P 4ab -1ab,0.0,,,False,True,-178.73269271,-6.383310453928572,-143.26438306,-5.116585109285714,-6.383310453928572,-5.116585109285714,24.013014,24.013014,0.1187681585714282,0.3844289779464294,True,8.540501709251512,8.54096254825651,24.336225771571673,89.99559105544157,90.00366114612184,90.00554088204517,1775.1841966955467,
1.7018,2dm-5779,mp-27656,mp-27656,top-down,Zn2(PS3)3,P3 S9 Zn2,A2B3C9,P-S-Zn,3,mp-27656_top-down-relax,12,C2/m,P|S|Zn,12,C2/m,2/m,monoclinic,spglib,-C 2y,1.7018,-2.1855,-3.8873,True,False,-121.74606373,-4.348073704642857,-110.12795442,-3.933141229285714,-4.348073704642857,-3.933141229285714,-0.0,-0.0,0.06711893928571477,0,False,10.69925586,10.593171952722304,24.549138,90.0,90.0,120.33183228720807,2401.5109074558522,
0.0,2dm-5780,mp-611706,mp-611706,top-down,CuMoF6,Cu1 F6 Mo1,ABC6,Cu-F-Mo,3,mp-611706_top-down-relax,2,P-1,Cu|F|Mo,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,True,-38.67805125,-4.83475640625,-27.7683238,-3.471040475,-4.83475640625,-3.471040475,1.8521373,1.8521373,,0.07324986312499959,True,5.045872243510766,5.426891957151017,23.685121,90.0,90.0,89.70129896690908,648.5704114336656,
1.4621,2dm-5781,mp-556516,mp-556516,top-down,Tl2S,S1 Tl2,AB2,S-Tl,2,mp-556516_top-down-relax,143,P3,S|Tl,143,P3,3,trigonal,spglib,P 3,1.4621,-0.843,-2.3051,False,False,-88.35269809,-3.2723221514814815,-50.70571132,-1.877989308148148,-3.2723221514814815,-1.877989308148148,-0.0,-0.0,0.10802824888888907,0.02567806518518534,False,12.211621160000082,12.211620904723945,23.381968,90.0,90.0,60.00000201868409,3019.6620348378938,
1.3546000000000005,2dm-5782,mp-771667,mp-771667,top-down,LiV2NiO6,Li1 Ni1 O6 V2,ABC2D6,Li-Ni-O-V,4,mp-771667_top-down-relax,13,P2/c,Li|Ni|O|V,13,P2/c,2/m,monoclinic,spglib,-P 2yc,1.3546000000000005,-2.8385,-4.1931,False,False,-130.12743603,-6.5063718015,-106.64423126,-5.3322115629999995,-6.5063718015,-5.3322115629999995,2.0007243,2.0007243,,0.23881994683333208,True,5.7316391790981385,9.802683930752375,21.309303,90.0,90.0,94.65792508886084,1193.318474787507,
0.4114,2dm-5783,mp-27548,mp-27548,top-down,CuTe2O5,Cu1 O5 Te2,AB2C5,Cu-O-Te,3,mp-27548_top-down-relax,14,P2_1/c,Cu|O|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.4114,-2.4264,-2.8378,False,False,-167.42424324,-5.23200760125,-139.50893311,-4.3596541596875,-5.23200760125,-4.3596541596875,3.9992591,3.9992591,0.1294518915625007,0.0821238028125002,False,7.54057374,8.98887161,26.558725,90.0,90.0,90.0,1800.1835580469615,
3.998,2dm-5784,mp-672273,mp-672273,top-down,AlBiCl6,Al1 Bi1 Cl6,ABC6,Al-Bi-Cl,3,mp-672273_top-down-relax,14,P2_1/c,Al|Bi|Cl,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.998,-2.5686,-6.5666,False,False,-115.02607204,-3.59456475125,-96.9056076,-3.0283002375,-3.59456475125,-3.0283002375,0.0,0.0,0.0935602118750003,0,False,10.9872403,17.62234996048416,24.640342,92.41131340542671,90.0,90.0,4766.663081889549,
0.31189999999999996,2dm-5785,mp-505610,mp-505610,top-down,CeP3H8O7,Ce1 H8 O7 P3,AB3C7D8,Ce-H-O-P,4,mp-505610_top-down-relax,2,P-1,Ce|H|O|P,2,P-1,-1,triclinic,spglib,-P 1,0.31189999999999996,-0.4667,-0.7786,False,False,-219.4295004,-5.774460536842105,-210.47406298,-5.538791131052632,-5.774460536842105,-5.538791131052632,2.00211,2.00211,0.042835485789473715,0.0498943924948847,False,7.080632446440249,9.585398625015028,28.178283,90.0,90.0,110.45836343170133,1791.8524665295013,
3.2269,2dm-5786,mvc-14222,mvc-14222,top-down,ZnFeF5,F5 Fe1 Zn1,ABC5,F-Fe-Zn,3,mvc-14222_top-down-relax,13,P2/c,F|Fe|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.2269,-3.8661,-7.093,True,False,-64.75512851,-4.625366322142858,-44.79908527,-3.1999346621428573,-4.625366322142858,-3.1999346621428573,9.9998211,9.9998211,0.12153644142857134,0.09604241714285777,True,7.264930016755191,5.431333747823437,23.767919,90.0,90.0,93.71300709116687,935.8721360265557,
3.5795999999999992,2dm-5787,mp-565784,mp-565784,top-down,VOF3,F3 O1 V1,ABC3,F-O-V,3,mp-565784_top-down-relax,14,P2_1/c,F|O|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.5795999999999992,-4.6721,-8.2517,False,False,-118.04964836,-5.902482418,-95.72447137,-4.7862235685000005,-5.902482418,-4.7862235685000005,0.0010664,0.0010664,0.03888452049999902,0,True,5.0593362,9.38107959,24.573827,90.0,90.0,90.0,1166.3238510364602,
0.6503000000000001,2dm-5788,mp-559911,mp-559911,top-down,V4S9Br4,Br4 S9 V4,A4B4C9,Br-S-V,3,mp-559911_top-down-relax,129,P4/nmm,Br|S|V,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.6503000000000001,-2.1309,-2.7812,False,False,-185.0623527,-5.443010373529411,-162.3822329,-4.775948026470588,-5.443010373529411,-4.775948026470588,8.0007798,8.0007798,0.05789929911764702,0,False,10.84179367,10.84179367,25.02459,90.0,90.0,90.0,2941.50266857998,
2.6674999999999995,2dm-5789,mvc-8758,mvc-8758,top-down,ReBiO5,Bi1 O5 Re1,ABC5,Bi-O-Re,3,mvc-8758_top-down-relax,14,P2_1/c,Bi|O|Re,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.6674999999999995,-3.1166,-5.7841,False,False,-203.64200853,-7.272928876071428,-175.97446851,-6.284802446785714,-7.272928876071428,-6.284802446785714,-0.0,-0.0,,0.05804772267857494,False,9.23386267,12.07790109,23.675125,90.0,90.0,90.0,2640.384414873437,
0.0,2dm-5790,mp-699431,mp-699431,top-down,AlH4(SeO4)2,Al1 H4 O8 Se2,AB2C4D8,Al-H-O-Se,4,mp-699431_top-down-relax,14,P2_1/c,Al|H|O|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-161.63340762,-5.387780254000001,-151.49810659,-5.049936886333333,-5.387780254000001,-5.049936886333333,2.0085566,2.0085566,0.07655040533333413,0.09524457298611289,False,5.36523237,9.491967416591388,25.953640071019766,89.18006826476743,90.0,90.0,1321.5955909797524,
0.9264000000000001,2dm-5791,mp-990091,mp-990091,top-down,Ag2WS4,Ag2 S4 W1,AB2C4,Ag-S-W,3,mp-990091_top-down-relax,11,P2_1/m,Ag|S|W,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.9264000000000001,-2.9071,-3.8335,False,False,-73.63044772,-5.2593176942857145,-60.55603719,-4.325431227857143,-5.2593176942857145,-4.325431227857143,-0.0,-0.0,0.059079250357142676,0.040707128705356865,False,7.35213198139322,7.25824346,23.112633,90.0,88.96825686290609,90.0,1233.1725039601583,
3.8952,2dm-5792,mp-680579,mp-680579,top-down,ZnC2(SN)2,C2 N2 S2 Zn1,AB2C2D2,C-N-S-Zn,4,mp-680579_top-down-relax,2,P-1,C|N|S|Zn,2,P-1,-1,triclinic,spglib,-P 1,3.8952,-0.7466,-4.6418,False,False,-177.61497446,-6.3433919450000005,-165.82684062,-5.922387165000001,-6.3433919450000005,-5.922387165000001,-0.0,-0.0,,0.14670637123326458,False,7.705300776985233,7.819781555809274,29.380446,90.0,90.0,92.9203072361466,1767.9836487224707,
2.6831000000000005,2dm-5793,mp-541250,mp-541250,top-down,VSeO4,O4 Se1 V1,ABC4,O-Se-V,3,mp-541250_top-down-relax,14,P2_1/c,O|Se|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.6831000000000005,-2.4654,-5.1485,False,False,-154.57302153,-6.44054256375,-134.96681095,-5.6236171229166665,-6.44054256375,-5.6236171229166665,4.0066341,4.0066341,,0.03871258958333357,True,7.90974278,9.72227111,23.427207,90.0,90.0,90.0,1801.5677673478494,
3.6282,2dm-5794,mp-769868,mp-769868,top-down,Li3BiH8O7,Bi1 H8 Li3 O7,AB3C7D8,Bi-H-Li-O,4,mp-769868_top-down-relax,2,P-1,Bi|H|Li|O,2,P-1,-1,triclinic,spglib,-P 1,3.6282,0.0724,-3.5558,False,False,-190.22138672,-5.00582596631579,-177.16500635,-4.662237009210526,-5.00582596631579,-4.662237009210526,-0.0,-0.0,0.049560923421053005,0.066433506250001,False,6.295407795899702,6.882857924021123,27.551648,90.0,90.0,114.3389461751993,1087.720785140706,
0.37360000000000015,2dm-5795,mvc-4668,mvc-4668,top-down,CaSnO2,Ca1 O2 Sn1,ABC2,Ca-O-Sn,3,mvc-4668_top-down-relax,2,P-1,Ca|O|Sn,2,P-1,-1,triclinic,spglib,-P 1,0.37360000000000015,-1.1275,-1.5011,False,False,-94.43744479,-5.902340299375,-76.59305386,-4.78706586625,-5.902340299375,-4.78706586625,-0.0,-0.0,0.026106749374999794,0.2567303449999976,False,3.3056575510450363,8.30384415050522,28.232588,90.0,90.0,103.48204874339008,753.6191077406359,
0.0,2dm-5796,mvc-438,mvc-438,top-down,BaTl(WO3)2,Ba1 O6 Tl1 W2,ABC2D6,Ba-O-Tl-W,4,mvc-438_top-down-relax,1,P1,Ba|O|Tl|W,1,P1,1,triclinic,spglib,P 1,0.0,,,False,True,-65.10348701,-6.510348701,-55.84543253,-5.584543253,-6.510348701,-5.584543253,1.0000095,1.0000095,0.020249767500000182,0.42922003750000304,True,3.8916644903657405,3.8857634340235148,28.336523,90.0,90.0,91.07942690722788,428.43133980121286,
1.9871,2dm-5797,mp-683904,mp-683904,top-down,Yb2Te5O13,O13 Te5 Yb2,A2B5C13,O-Te-Yb,3,mp-683904_top-down-relax,2,P-1,O|Te|Yb,2,P-1,-1,triclinic,spglib,-P 1,1.9871,-0.7861,-2.7732,False,False,-225.10828947,-5.62770723675,-200.80595799,-5.02014894975,-5.62770723675,-5.02014894975,-0.0,-0.0,,0,False,7.100825654870264,8.910958569279252,29.184486,91.24532739829105,87.48377134963636,103.1338484681621,1796.4830564260299,
2.0827999999999998,2dm-5798,mp-540818,mp-540818,top-down,Tl2Ge2Se5,Ge2 Se5 Tl2,A2B2C5,Ge-Se-Tl,3,mp-540818_top-down-relax,5,C2,Ge|Se|Tl,5,C2,2,monoclinic,spglib,C 2y,2.0827999999999998,-2.3571,-4.4399,False,False,-67.94259656,-3.774588697777778,-45.6110178,-2.5339454333333333,-3.774588697777778,-2.5339454333333333,-0.0,-0.0,0.21767682083333328,0.059242249375000444,False,10.995023113959972,10.995022743012974,25.802324,90.21690068156948,90.2169006742517,89.82682865909565,3119.197788487795,
0.0,2dm-5799,mp-673854,mp-673854,top-down,NdVSb3,Nd1 Sb3 V1,ABC3,Nd-Sb-V,3,mp-673854_top-down-relax,57,Pbcm,Nd|Sb|V,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.0,,,False,True,-110.1514908,-5.50757454,-87.59397624,-4.379698812,-5.50757454,-4.379698812,2.2437446,2.2437446,0.07501246599999956,0.27129142266666495,False,5.947478769507614,7.999434499863837,28.660411,90.0,90.0,90.05071606751748,1363.560559837554,
2.7241999999999997,2dm-5800,mp-767806,mp-767806,top-down,VO2F,F1 O2 V1,ABC2,F-O-V,3,mp-767806_top-down-relax,14,P2_1/c,F|O|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.7241999999999997,-4.969,-7.6932,True,False,-216.36608685,-6.7614402140625,-180.88084349,-5.6525263590625,-6.7614402140625,-5.6525263590625,0.0,0.0,,0.05023228072916641,True,8.83324362,12.21046861,25.329052,90.0,90.0,90.0,2731.9420037390005,
1.4936000000000007,2dm-5801,mp-560549,mp-560549,top-down,AuSeClO3,Au1 Cl1 O3 Se1,ABCD3,Au-Cl-O-Se,4,mp-560549_top-down-relax,2,P-1,Au|Cl|O|Se,2,P-1,-1,triclinic,spglib,-P 1,1.4936000000000007,-4.1983,-5.6919,False,False,-104.55389451,-4.35641227125,-87.00350841,-3.6251461837499996,-4.35641227125,-3.6251461837499996,0.0,0.0,,0,False,9.646209731953284,10.441576447074103,23.096642,90.0,90.0,81.01462637727404,2297.7833998492283,
2.2979999999999996,2dm-5802,mp-570125,mp-570125,top-down,Hg2TeBr3,Br3 Hg2 Te1,AB2C3,Br-Hg-Te,3,mp-570125_top-down-relax,14,P2_1/c,Br|Hg|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.2979999999999996,-2.6023,-4.9003,False,,-43.79297971,-1.8247074879166665,-22.91266999,-0.9546945829166668,-1.8247074879166665,-0.9546945829166668,0.0,0.0,,0.018816808333334212,False,9.95652552,12.84383601,24.589118,90.0,90.0,90.0,3144.4559428498633,
3.3704,2dm-5803,mp-630329,mp-630329,top-down,PbSeO3,O3 Pb1 Se1,ABC3,O-Pb-Se,3,mp-630329_top-down-relax,14,P2_1/c,O|Pb|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.3704,0.3205,-3.0499,False,,-217.00364323,-5.42509108075,-186.22904151,-4.65572603775,-5.42509108075,-4.65572603775,-0.0,-0.0,,0.024653156250000308,False,8.07528192,8.83121779,27.177214,90.0,90.0,90.0,1938.1314212834268,
2.0453,2dm-5804,mp-775357,mp-775357,top-down,LiV2F9,F9 Li1 V2,AB2C9,F-Li-V,3,mp-775357_top-down-relax,2,P-1,F|Li|V,2,P-1,-1,triclinic,spglib,-P 1,2.0453,-4.904,-6.9493,False,False,-131.57810738,-5.482421140833334,-104.37505344,-4.34896056,-5.482421140833334,-4.34896056,3.9990389,3.9990389,,0.05073886458333288,True,8.16300081955554,10.658949197483675,22.6642600128701,90.23046255737499,88.11638112171171,71.29501634023372,1866.608593476221,
1.6570999999999998,2dm-5805,mvc-1433,mvc-1433,top-down,V3Se2ClO8,Cl1 O8 Se2 V3,AB2C3D8,Cl-O-Se-V,4,mvc-1433_top-down-relax,2,P-1,Cl|O|Se|V,2,P-1,-1,triclinic,spglib,-P 1,1.6570999999999998,-2.3452,-4.0023,False,,-177.34013479,-6.3335762425,-152.83348093,-5.458338604642857,-6.3335762425,-5.458338604642857,11.990137,11.990137,0.037801339285714164,0.18923676038783377,True,6.657124957409633,9.722078938403918,26.083701,90.0,90.0,90.83954336325752,1687.9844480450092,
2.2017,2dm-5806,mp-556523,mp-556523,top-down,LaPb6ClO7,Cl1 La1 O7 Pb6,ABC6D7,Cl-La-O-Pb,4,mp-556523_top-down-relax,12,C2/m,Cl|La|O|Pb,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.2017,0.4842,-1.7175,True,False,-173.51749593,-5.783916531,-139.72360845,-4.657453615,-5.783916531,-4.657453615,0.0,0.0,0.052574043333333265,0,False,8.15237929,10.065139128513739,27.604129,90.0,90.0,113.8899336484945,2070.9940913668297,
1.6432000000000002,2dm-5807,mp-773145,mp-773145,top-down,Li2Cr4O13,Cr4 Li2 O13,A2B4C13,Cr-Li-O,3,mp-773145_top-down-relax,18,P2_12_12,Cr|Li|O,18,P2_12_12,222,orthorhombic,spglib,P 2 2ab,1.6432000000000002,-4.4631,-6.1063,False,False,-244.72914735,-6.440240719736842,-208.7739417,-5.494051097368421,-6.440240719736842,-5.494051097368421,-9.23e-05,-9.23e-05,0.030096914473684677,0.030334888662283177,True,7.68229149,8.54730344,29.90357,90.0,90.0,90.0,1963.5544232078678,
0.0,2dm-5808,mp-17588,mp-17588,top-down,AgRuF7,Ag1 F7 Ru1,ABC7,Ag-F-Ru,3,mp-17588_top-down-relax,14,P2_1/c,Ag|F|Ru,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,True,-155.60375371,-4.322326491944445,-112.03031927,-3.111953313055556,-4.322326491944445,-3.111953313055556,11.7962629,11.7962629,0.03155772249999966,0,False,5.52855637,11.38361743,28.352984,90.0,90.0,90.0,1784.3942160576794,
0.6220999999999997,2dm-5809,mp-17407,mp-17407,top-down,Au3F8,Au3 F8,A3B8,Au-F,2,mp-17407_top-down-relax,14,P2_1/c,Au|F,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.6220999999999997,-6.0277,-6.6498,False,False,-70.4774312,-3.2035196,-44.09207099,-2.0041850450000003,-3.2035196,-2.0041850450000003,1.9995207,1.9995207,,0.014859060606060126,False,7.64344836,10.7334486,23.417007,90.0,90.0,90.0,1921.1443701178548,
1.2462,2dm-5810,mp-28557,mp-28557,top-down,Ag2PdCl4,Ag2 Cl4 Pd1,AB2C4,Ag-Cl-Pd,3,mp-28557_top-down-relax,53,Pmna,Ag|Cl|Pd,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,1.2462,-3.8312,-5.0774,False,False,-42.13748911,-3.0098206507142855,-25.60412719,-1.8288662278571428,-3.0098206507142855,-1.8288662278571428,-0.0,-0.0,,0.043171168333333565,False,9.09952949,8.11595422,24.653048,90.0,90.0,90.0,1820.6612404017676,
0.5573999999999995,2dm-5811,mp-23434,mp-23434,top-down,Al2CuCl8,Al2 Cl8 Cu1,AB2C8,Al-Cl-Cu,3,mp-23434_top-down-relax,14,P2_1/c,Al|Cl|Cu,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.5573999999999995,-4.8905,-5.4479,True,False,-79.65657847,-3.620753566818182,-66.00708156,-3.0003218890909094,-3.620753566818182,-3.0003218890909094,2.0102673,2.0102673,0.06175442363636341,0.0045732104545450625,False,7.15174439,12.10520822,24.843616,90.0,90.0,90.0,2150.795186884423,
1.0129000000000001,2dm-5812,mvc-3742,mvc-3742,top-down,VZnF5,F5 V1 Zn1,ABC5,F-V-Zn,3,mvc-3742_top-down-relax,14,P2_1/c,F|V|Zn,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.0129000000000001,-4.856,-5.8689,True,False,-137.13354576,-4.897626634285714,-99.92766979,-3.568845349642857,-4.897626634285714,-3.568845349642857,3.9844028,3.9844028,,0.3218535185714293,True,7.58584475,7.64502531,28.743294,90.0,90.0,90.0,1666.9378768579702,
1.4237999999999997,2dm-5813,mvc-8433,mvc-8433,top-down,CaGe2WO6,Ca1 Ge2 O6 W1,ABC2D6,Ca-Ge-O-W,4,mvc-8433_top-down-relax,14,P2_1/c,Ca|Ge|O|W,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.4237999999999997,-1.3318,-2.7556,False,,-270.40579589,-6.760144897249999,-228.29787455,-5.7074468637499995,-6.760144897249999,-5.7074468637499995,8.017867,8.017867,,0.09403542010000265,True,5.63709846,8.77910127,30.418706,90.0,90.0,90.0,1505.380945619963,
2.0481000000000003,2dm-5814,mp-29555,mp-29555,top-down,MoBr2,Br2 Mo1,AB2,Br-Mo,2,mp-29555_top-down-relax,127,P4/mbm,Br|Mo,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,2.0481000000000003,-2.2674,-4.3155,False,False,-193.65775075,-5.379381965277777,-161.09267691,-4.474796580833333,-5.379381965277777,-4.474796580833333,0.000333,0.000333,0.07706194777777764,0,False,11.92942658,11.93347639,28.91679,90.0,90.0,90.0,4116.580646193583,
2.4696000000000002,2dm-5815,mp-571219,mp-571219,top-down,Tl3BiI6,Bi1 I6 Tl3,AB3C6,Bi-I-Tl,3,mp-571219_top-down-relax,14,P2_1/c,Bi|I|Tl,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.4696000000000002,-0.1058,-2.5754,False,False,-103.8752215,-2.5968805374999997,-64.88372186,-1.6220930464999999,-2.5968805374999997,-1.6220930464999999,-0.0,-0.0,,0.016515168500000676,False,8.98616023,13.67938918,31.545128,90.0,90.0,90.0,3877.6906327895877,
0.3861999999999999,2dm-5816,mp-541102,mp-541102,top-down,Sc6C2I11,C2 I11 Sc6,A2B6C11,C-I-Sc,3,mp-541102_top-down-relax,2,P-1,C|I|Sc,2,P-1,-1,triclinic,spglib,-P 1,0.3861999999999999,-1.8303,-2.2165,False,False,-189.17657284,-4.978330864210527,-158.08502538,-4.160132246842105,-4.978330864210527,-4.160132246842105,2.0048384,2.0048384,0.07859547894736885,0,False,9.009156959463354,16.13055826861961,27.744233,90.0,90.0,82.7812285302919,3999.9094638689594,
3.9257999999999997,2dm-5817,mp-29218,mp-29218,top-down,Ge3Bi2O9,Bi2 Ge3 O9,A2B3C9,Bi-Ge-O,3,mp-29218_top-down-relax,174,P-6,Bi|Ge|O,174,P-6,-6,hexagonal,spglib,P -6,3.9257999999999997,-0.8209,-4.7467,False,False,-85.57162553,-6.112258966428572,-69.21542616,-4.943959011428572,-6.112258966428572,-4.943959011428572,-0.0,-0.0,0.24995349785714271,0.14933385374999997,False,7.27951416,7.2795129787456805,25.496239,90.0,90.0,120.00000538005997,1170.068936119484,
0.0,2dm-5818,mp-10188,mp-10188,top-down,Fe3S4,Fe3 S4,A3B4,Fe-S,2,mp-10188_top-down-relax,187,P-6m2,Fe|S,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,True,-43.0441142,-6.149159171428572,-34.5210074,-4.931572485714286,-6.149159171428572,-4.931572485714286,-0.1941679,-0.1941679,,0.34558236642857043,False,3.08186113,3.081861777438392,29.22144736,90.0,90.0,60.00000705673639,240.35801433356488,
0.6129999999999995,2dm-5819,mp-1078930,mp-1078930,top-down,MgN8,Mg1 N8,AB8,Mg-N,2,mp-1078930_top-down-relax,83,P4/m,Mg|N,83,P4/m,4/m,tetragonal,spglib,-P 4,0.6129999999999995,-4.7704,-5.3834,False,False,-57.09770729,-6.344189698888889,-53.16947526,-5.907719473333334,-6.344189698888889,-5.907719473333334,6.0084904,6.0084904,0.09357717333333326,1.0700369418107405,False,6.2574741,6.2574741,24.62689561,90.0,90.0,90.0,964.2902839834576,
0.0,2dm-5820,mp-1078612,mp-1078612,top-down,LaTe3,La1 Te3,AB3,La-Te,2,mp-1078612_top-down-relax,129,P4/nmm,La|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-37.35939936,-4.66992492,-32.82769831,-4.10346228875,-4.66992492,-4.10346228875,-0.0002399,-0.0002399,0.057945194999999394,0,False,4.43692452,4.44024989,29.55819696,90.0,90.0,90.0,582.3276229791226,
1.6673,2dm-5821,mp-13383,mp-13383,top-down,ScAg(PSe3)2,Ag1 P2 Sc1 Se6,ABC2D6,Ag-P-Sc-Se,4,mp-13383_top-down-relax,149,P312,Ag|P|Sc|Se,149,P312,32,trigonal,spglib,P 3 2,1.6673,-1.6494,-3.3167,False,False,-46.15514306,-4.615514306,-40.17249412,-4.017249412,-4.615514306,-4.017249412,0.0,0.0,0.07425620100000074,0,False,6.50072029,6.500720327305174,23.58754373,90.0,90.0,119.99999975928166,863.249455743467,
0.0,2dm-5822,mp-1078720,mp-1078720,top-down,Pt(NCl)4,Cl4 N4 Pt1,AB4C4,Cl-N-Pt,3,mp-1078720_top-down-relax,123,P4/mmm,Cl|N|Pt,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-32.23183721,-3.581315245555556,-28.14049665,-3.12672185,-3.581315245555556,-3.12672185,1.13e-05,1.13e-05,0.11193841999999998,1.5616991468698767,False,5.98605335,5.98605335,24.77030074,90.0,90.0,90.0,887.5900921097852,
0.6487999999999999,2dm-5823,mp-1025522,mp-1025522,top-down,ThTe3,Te3 Th1,AB3,Te-Th,2,mp-1025522_top-down-relax,59,Pmmn,Te|Th,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.6487999999999999,-0.991,-1.6398,False,False,-41.41410487,-5.17676310875,-35.68535399,-4.46066924875,-5.17676310875,-4.46066924875,-0.0,-0.0,0.07016785624999944,0,False,4.41464618,6.256664138315046,27.21023158847582,90.07113792046924,90.0,90.0,751.5720964943706,
0.4605999999999999,2dm-5824,mp-7541,mp-7541,top-down,SnP3,P3 Sn1,AB3,P-Sn,2,mp-7541_top-down-relax,164,P-3m1,P|Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.4605999999999999,-2.6576,-3.1182,False,False,-39.001103,-4.875137875,-34.20111062,-4.2751388275,-4.875137875,-4.2751388275,0.0,0.0,0.31414977374999964,0.19652584732142842,False,7.17586934,7.1758698399756335,22.43209088,90.0,90.0,60.00000230481614,1000.3442324758947,
0.0,2dm-5825,mp-29941,mp-29941,top-down,Sc2C,C1 Sc2,AB2,C-Sc,2,mp-29941_top-down-relax,164,P-3m1,C|Sc,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-22.01108362,-7.337027873333334,-17.98876936,-5.996256453333333,-7.337027873333334,-5.996256453333333,0.1855708,0.1855708,0.42371628666666616,0.33791949777777663,False,3.32429822,3.3242974258975533,21.98922132,90.0,90.0,119.99999795113514,210.44583817723208,
3.2216,2dm-5826,mvc-13988,mvc-13988,top-down,WO3,O3 W1,AB3,O-W,2,mvc-13988_top-down-relax,156,P3m1,O|W,156,P3m1,3m,trigonal,spglib,"P 3 -2""",3.2216,-2.0699,-5.2915,False,False,-84.24677262,-7.020564385,-74.29037868,-6.19086489,-7.020564385,-6.19086489,-0.0,-0.0,0.060561769999999626,0.4904484174999997,True,6.08457971,6.08457960224658,18.96919268,90.0,90.0,120.00000596810206,608.1918771916908,
0.0,2dm-5827,mp-1079073,mp-1079073,top-down,Pb2CO6,C1 O6 Pb2,AB2C6,C-O-Pb,3,mp-1079073_top-down-relax,156,P3m1,C|O|Pb,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,True,-49.91650865,-5.546278738888889,-42.43172805,-4.7146364499999995,-5.546278738888889,-4.7146364499999995,3.2073438,3.2073438,0.05764402000000057,0.5988019836111107,False,4.87326415,4.873263225331294,25.08972006,90.0,90.0,60.00000723147358,516.0197233386125,
3.8438,2dm-5828,mp-23309,mp-23309,top-down,ScCl3,Cl3 Sc1,AB3,Cl-Sc,2,mp-23309_top-down-relax,162,P-31m,Cl|Sc,162,P-31m,-3m,trigonal,spglib,-P 3 2,3.8438,-2.3842,-6.228,False,False,-40.64828453,-5.08103556625,-34.8271998,-4.353399975,-5.08103556625,-4.353399975,-0.0,-0.0,0.06887235124999957,0,False,6.36879108,6.3687916508212385,22.75669399,90.0,90.0,59.9999926046284,799.3809844715702,
0.0,2dm-5829,mp-775621,mp-775621,top-down,MnOF,F1 Mn1 O1,ABC,F-Mn-O,3,mp-775621_top-down-relax,47,Pmmm,F|Mn|O,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-39.87469634,-6.645782723333333,-31.65094567,-5.275157611666667,-6.645782723333333,-5.275157611666667,8.001386,8.001386,0.20246913666666622,0.13056316374999977,True,2.9991473,6.23950809,22.35783842,90.0,90.0,90.0,418.3867878076995,
0.0,2dm-5830,mp-569581,mp-569581,top-down,Bi2Pt,Bi2 Pt1,AB2,Bi-Pt,2,mp-569581_top-down-relax,164,P-3m1,Bi|Pt,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-42.3677316,-4.707525733333333,-26.16815459,-2.9075727322222225,-4.707525733333333,-2.9075727322222225,-3e-06,-3e-06,0.23973183333333337,0.14603445833333328,False,7.22202711,7.222027984825491,22.83558452,90.0,90.0,120.0000005029984,1031.480550731236,
0.0,2dm-5831,mp-674984,mp-674984,top-down,CuSi2P3,Cu1 P3 Si2,AB2C3,Cu-P-Si,3,mp-674984_top-down-relax,6,Pm,Cu|P|Si,6,Pm,m,monoclinic,spglib,P -2y,0.0,,,False,True,-63.2609553,-5.271746275,-55.93391468,-4.661159556666667,-5.271746275,-4.661159556666667,-3e-07,-3e-07,0.024931155833332497,0.06407101288911932,False,3.66110558,6.450120684055183,26.743716936675842,89.99594495476606,90.0,90.0,631.5414497126856,
0.0,2dm-5832,mp-569496,mp-569496,top-down,Ce(SiAu2)2,Au4 Ce1 Si2,AB2C4,Au-Ce-Si,3,mp-569496_top-down-relax,123,P4/mmm,Au|Ce|Si,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,,,-21.59295794,-3.0847082771428576,,-3.0847082771428576,0.6706529,0.6706529,0.37022013142857135,,False,4.2959807,4.30696124,24.85877116,90.0,90.0,90.0,459.9524551739612,
0.0,2dm-5833,mp-20233,mp-20233,top-down,CaMnSn,Ca1 Mn1 Sn1,ABC,Ca-Mn-Sn,3,mp-20233_top-down-relax,129,P4/nmm,Ca|Mn|Sn,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-30.77098814,-5.128498023333333,-17.54583907,-2.9243065116666664,-5.128498023333333,-2.9243065116666664,7.535272,7.535272,0.228670871666667,0.3607906983333331,False,4.40228393,4.40228393,24.88029226,90.0,90.0,90.0,482.1826465815025,
0.0,2dm-5834,mp-1077230,mp-1077230,top-down,SrMnGe,Ge1 Mn1 Sr1,ABC,Ge-Mn-Sr,3,mp-1077230_top-down-relax,129,P4/nmm,Ge|Mn|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-32.01515005,-5.335858341666667,-19.20547444,-3.2009124066666668,-5.335858341666667,-3.2009124066666668,4.9700269,4.9700269,0.11296321666666653,0.2341219300000006,False,4.00445438,4.00445438,28.03658292,90.0,90.0,90.0,449.58496776171086,
0.0,2dm-5835,mp-4034,mp-4034,top-down,LaTe2Se,La1 Se1 Te2,ABC2,La-Se-Te,3,mp-4034_top-down-relax,129,P4/nmm,La|Se|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-39.41813169,-4.92726646125,-35.32371005,-4.41546375625,-4.92726646125,-4.41546375625,0.0002252,0.0002252,0.044161055000000005,0,False,4.33990789,4.34133705,29.03586304,90.0,90.0,90.0,547.0647802181179,
2.0441000000000003,2dm-5836,mp-8616,mp-8616,top-down,ScAg(PS3)2,Ag1 P2 S6 Sc1,ABC2D6,Ag-P-S-Sc,4,mp-8616_top-down-relax,149,P312,Ag|P|S|Sc,149,P312,32,trigonal,spglib,P 3 2,2.0441000000000003,-1.5858,-3.6299,False,False,-51.29943748,-5.1299437480000005,-46.7237557,-4.67237557,-5.1299437480000005,-4.67237557,-0.0,-0.0,0.06892268999999995,0,False,6.19025612,6.1902557413937,23.38939022,90.0,90.0,120.00000736705121,776.1876151225165,
0.04010000000000025,2dm-5837,mp-23232,mp-23232,top-down,FeBr3,Br3 Fe1,AB3,Br-Fe,2,mp-23232_top-down-relax,162,P-31m,Br|Fe,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.04010000000000025,-3.5715,-3.6116,False,False,-29.43820292,-3.679775365,-21.94206072,-2.74275759,-3.679775365,-2.74275759,1.9515484,1.9515484,0.08128498249999971,0,False,6.19455864,6.194557872766134,22.74500339,90.0,90.0,59.99999587425495,755.8529331551681,
1.4054,2dm-5838,mp-19331,mp-19331,top-down,MnNiO3,Mn1 Ni1 O3,ABC3,Mn-Ni-O,3,mp-19331_top-down-relax,147,P-3,Mn|Ni|O,147,P-3,-3,trigonal,spglib,-P 3,1.4054,-1.0312,-2.4366,False,False,-56.52286306,-5.652286306,-41.8649442,-4.18649442,-5.652286306,-4.18649442,9.9992349,9.9992349,0.6999598459999996,0.562324287083328,True,4.98791269,4.987912692436025,25.07258499,90.0,90.0,60.00000658181496,540.2160194800058,
3.4848,2dm-5839,mp-776732,mp-776732,top-down,Li2Fe3F8,F8 Fe3 Li2,A2B3C8,F-Fe-Li,3,mp-776732_top-down-relax,164,P-3m1,F|Fe|Li,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.4848,-1.0996,-4.5844,True,False,-68.4323289,-5.2640253,-51.44688778,-3.957452906153846,-5.2640253,-3.957452906153846,12.003877,12.003877,0.058459176153846215,0.09942581461538325,True,6.22945146,6.229452330853273,23.50292315,90.0,90.0,59.999994202167436,789.8637083180009,
2.1940999999999997,2dm-5840,mp-25720,mp-25720,top-down,VAg(HO2)2,Ag1 H2 O4 V1,ABC2D4,Ag-H-O-V,4,mp-25720_top-down-relax,11,P2_1/m,Ag|H|O|V,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.1940999999999997,-1.0874,-3.2815,False,False,-90.9971287,-5.68732054375,-78.17023378,-4.88563961125,-5.68732054375,-4.88563961125,4.84e-05,4.84e-05,0.12651890093749962,0.14640002734375024,True,3.77679377,6.324053018687188,28.24453866147924,91.38772730488148,90.0,90.0,674.4128888608398,
0.0,2dm-5841,mp-765409,mp-765409,top-down,LiCoPO4,Co1 Li1 O4 P1,ABCD4,Co-Li-O-P,4,mp-765409_top-down-relax,162,P-31m,Co|Li|O|P,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.0,,,False,,-87.11700378,-6.222643127142858,-77.97394413,-5.569567437857144,-6.222643127142858,-5.569567437857144,6.609442,6.609442,0.2927440499999987,0.42343726375001367,True,4.86219207,4.862192538593251,30.116196,90.0,90.0,59.99998947664024,616.5878516552428,
0.5918000000000001,2dm-5842,mvc-15081,mvc-15081,top-down,Zn(Mo3O8)2,Mo6 O16 Zn1,AB6C16,Mo-O-Zn,3,mvc-15081_top-down-relax,156,P3m1,Mo|O|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.5918000000000001,-3.0984,-3.6902,False,False,-154.99183423,-6.7387754013043475,-133.43737755,-5.801625110869566,-6.7387754013043475,-5.801625110869566,6.0036339,6.0036339,,0.239119728757764,True,6.17749468,6.177495158675726,26.27356164,90.0,90.0,120.00000814650642,868.3090739730047,
3.5735,2dm-5843,mp-777447,mp-777447,top-down,LiFe2F7,F7 Fe2 Li1,AB2C7,F-Fe-Li,3,mp-777447_top-down-relax,11,P2_1/m,F|Fe|Li,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,3.5735,-4.3888,-7.9623,False,False,-101.89864134,-5.094932067,-75.86571147,-3.7932855734999995,-5.094932067,-3.7932855734999995,20.007807,20.007807,0.03693068700000035,0.10179753611111497,True,5.925730962229908,9.31561108,24.020045,90.0,90.0754084038366,90.0,1325.9486919988185,
5.220599999999999,2dm-5844,mp-569303,mp-569303,top-down,ZnB2(CN)8,B2 C8 N8 Zn1,AB2C8D8,B-C-N-Zn,4,mp-569303_top-down-relax,164,P-3m1,B|C|N|Zn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",5.220599999999999,-2.9281,-8.1487,False,False,-150.31385982,-7.91125578,-146.60357946,-7.715977866315789,-7.91125578,-7.715977866315789,0.0,0.0,0.07912036684210477,0.45547241811736594,False,7.53944839,7.539448546622048,29.789942,90.0,90.0,119.99999926893686,1466.491151599363,
0.16670000000000051,2dm-5845,mvc-8085,mvc-8085,top-down,ZnCu(GeO3)2,Cu1 Ge2 O6 Zn1,ABC2D6,Cu-Ge-O-Zn,4,mvc-8085_top-down-relax,13,P2/c,Cu|Ge|O|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.16670000000000051,-4.539,-4.7057,True,False,-113.14449088,-5.657224544,-85.33976159,-4.2669880795,-5.657224544,-4.2669880795,1.9997324,1.9997324,0.1921691860000001,0.17046815383334124,False,5.132589125643752,9.862394439751721,24.85953345,90.0,90.0,101.13427083017883,1234.6940293951066,
0.0,2dm-5846,mp-758531,mp-758531,top-down,LiCuPO4,Cu1 Li1 O4 P1,ABCD4,Cu-Li-O-P,4,mp-758531_top-down-relax,113,P-42_1m,Cu|Li|O|P,113,P-42_1m,-42m,tetragonal,spglib,P -4 2ab,0.0,,,False,True,-86.80356221,-6.200254443571429,-74.87999621,-5.348571157857143,-6.200254443571429,-5.348571157857143,2.0201332,2.0201332,0.05015034178571476,0.09630016750000259,False,4.2835914,4.31830868,26.084149,90.0,90.0,90.0,482.50119528527813,
0.22980000000000012,2dm-5847,mvc-3345,mvc-3345,top-down,TiNb2Zn2O8,Nb2 O8 Ti1 Zn2,AB2C2D8,Nb-O-Ti-Zn,4,mvc-3345_top-down-relax,2,P-1,Nb|O|Ti|Zn,2,P-1,-1,triclinic,spglib,-P 1,0.22980000000000012,-0.9691,-1.1989,False,False,-196.03382446,-7.539762479230769,-169.07269131,-6.502795819615385,-7.539762479230769,-6.502795819615385,2.97e-05,2.97e-05,,0.16305410608974302,False,5.289090554867312,5.983295759068168,28.642879779624952,90.10480271128024,90.33302579683314,88.41513453699757,906.0747835389692,
2.4553,2dm-5848,mp-755943,mp-755943,top-down,CaPbI4,Ca1 I4 Pb1,ABC4,Ca-I-Pb,3,mp-755943_top-down-relax,14,P2_1/c,Ca|I|Pb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.4553,-0.8064,-3.2617,False,False,-72.34935086,-3.0145562858333332,-52.33739645,-2.1807248520833333,-3.0145562858333332,-2.1807248520833333,-0.0,-0.0,,0.10967377958333335,False,7.47256449,14.356354385165771,27.542548,87.15618031641489,90.0,90.0,2951.092261779716,
1.4957000000000003,2dm-5849,mp-554950,mp-554950,top-down,Hg3SbAsS3,As1 Hg3 S3 Sb1,ABC3D3,As-Hg-S-Sb,4,mp-554950_top-down-relax,14,P2_1/c,As|Hg|S|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.4957000000000003,-1.1456,-2.6413,False,False,-91.40737448,-2.8564804525,-66.42426863,-2.0757583946875,-2.8564804525,-2.0757583946875,0.0,0.0,0.10222674875000015,0.03298778687500059,False,4.37117147,19.537619639171584,29.427133482317057,89.23979338711223,90.0,90.0,2512.923249700746,
0.9745000000000004,2dm-5850,mp-773550,mp-773550,top-down,Mn3V3(TeO8)2,Mn3 O16 Te2 V3,A2B3C3D16,Mn-O-Te-V,4,mp-773550_top-down-relax,1,P1,Mn|O|Te|V,1,P1,1,triclinic,spglib,P 1,0.9745000000000004,-2.0603,-3.0348,False,,-164.69815849,-6.8624232704166666,-141.46459065,-5.894357943749999,-6.8624232704166666,-5.894357943749999,12.0391363,12.0391363,0.05177894916666759,0.1265296301529899,True,5.814576802634897,5.959836860293439,28.27787969097093,91.08386980689544,90.14756023858128,61.452395139915225,860.6215978902734,
2.8827000000000003,2dm-5851,mp-505127,mp-505127,top-down,MoAs2O7,As2 Mo1 O7,AB2C7,As-Mo-O,3,mp-505127_top-down-relax,14,P2_1/c,As|Mo|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.8827000000000003,-2.9411,-5.8238,False,,-255.79238353,-6.39480958825,-230.62548558,-5.7656371395,-6.39480958825,-5.7656371395,0.0,0.0,,0.0045061247500033375,True,4.61078056,19.20632145644968,26.02203603677265,90.29917307552729,90.0,90.0,2304.3794854357525,
3.3697,2dm-5852,mp-17008,mp-17008,top-down,CaTeO3,Ca1 O3 Te1,ABC3,Ca-O-Te,3,mp-17008_top-down-relax,4,P2_1,Ca|O|Te,4,P2_1,2,monoclinic,spglib,P 2yb,3.3697,0.3043,-3.0654,False,,-177.62162737,-5.9207209123333335,-157.55263956,-5.251754652,-5.9207209123333335,-5.251754652,-0.0,-0.0,0.09792424133333366,0.073940988866668,False,5.66173495,8.487500843923335,31.19398652825183,90.0842180519243,90.0,90.0,1498.9935906034455,
0.05800000000000005,2dm-5853,mp-1031270,mp-1031270,top-down,KRbMg6O7,K1 Mg6 O7 Rb1,ABC6D7,K-Mg-O-Rb,4,mp-1031270_top-down-relax,99,P4mm,K|Mg|O|Rb,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.05800000000000005,0.5208,0.4628,False,,-74.38378284,-4.9589188559999995,-59.36201093,-3.957467395333333,-4.9589188559999995,-3.957467395333333,0.0026481,0.0026481,0.027206585333333422,0.4918702097499983,False,4.29882014,4.29882014,27.758198,90.0,90.0,90.0,512.9674628889106,
0.09450000000000003,2dm-5854,mp-28220,mp-28220,top-down,HfFeCl6,Cl6 Fe1 Hf1,ABC6,Cl-Fe-Hf,3,mp-28220_top-down-relax,149,P312,Cl|Fe|Hf,149,P312,32,trigonal,spglib,P 3 2,0.09450000000000003,-3.3092,-3.4037,False,,-40.65717221,-5.08214652625,-34.22606515,-4.27825814375,-5.08214652625,-4.27825814375,3.998871,3.998871,0.0706315856250006,0.018204872500000135,False,6.23078645,6.230787921360855,22.678433,90.0,90.0,120.00000285967684,762.481829046006,
0.9753999999999996,2dm-5855,mvc-14734,mvc-14734,top-down,TeO3,O3 Te1,AB3,O-Te,2,mvc-14734_top-down-relax,157,P31m,O|Te,157,P31m,3m,trigonal,spglib,P 3 -2,0.9753999999999996,-5.6588,-6.6342,True,,-55.44971681,-4.6208097341666665,-48.60823938,-4.050686615,-4.6208097341666665,-4.050686615,-0.0,-0.0,,0.6988581883333334,False,6.4502439,6.450245182297424,23.502751,90.0,90.0,119.99999855225295,846.8406508654175,
2.617,2dm-5856,mp-775847,mp-775847,top-down,V2O5,O5 V2,A2B5,O-V,2,mp-775847_top-down-relax,31,Pmn2_1,O|V,31,Pmn2_1,mm2,orthorhombic,spglib,P 2ac -2,2.617,-4.8015,-7.4185,False,,-103.78598886,-7.413284918571429,-88.53244128,-6.323745805714286,-7.413284918571429,-6.323745805714286,-9.24e-05,-9.24e-05,0.0793568174999999,0.041970448571428065,True,5.93800351,8.5463992,26.097426,90.0,90.0,90.0,1324.406487715033,
0.0,2dm-5857,mp-1024958,mp-1024958,top-down,ZrHCl,Cl1 H1 Zr1,ABC,Cl-H-Zr,3,mp-1024958_top-down-relax,164,P-3m1,Cl|H|Zr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-33.71936216,-5.619893693333334,-30.10281401,-5.017135668333333,-5.619893693333334,-5.017135668333333,0.0,0.0,0.033705321666666954,0.07394586333333297,False,3.34706347,3.3470623376177704,26.514014,90.0,90.0,119.99999152398031,257.23727419543405,
5.3311,2dm-5858,mp-29355,mp-29355,top-down,NaTeF5,F5 Na1 Te1,ABC5,F-Na-Te,3,mp-29355_top-down-relax,26,Pmc2_1,F|Na|Te,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,5.3311,-1.638,-6.9691,False,,-59.94522961,-4.281802115,-45.67573964,-3.2625528314285717,-4.281802115,-3.2625528314285717,0.0,0.0,,0,False,6.06803014,10.08831869,25.116848,90.0,90.0,90.0,1537.5585399145311,
0.0,2dm-5859,mp-585209,mp-585209,top-down,Li2Mo(PO4)2,Li2 Mo1 O8 P2,AB2C2D8,Li-Mo-O-P,4,mp-585209_top-down-relax,147,P-3,Li|Mo|O|P,147,P-3,-3,trigonal,spglib,-P 3,0.0,,,False,,-84.63847454,-6.510651887692308,-77.27236759,-5.944028276153846,-6.510651887692308,-5.944028276153846,1.0726759,1.0726759,0.42565361307692395,0.4100439268269165,True,5.00466756,5.0046669722438315,30.171796,90.0,90.0,120.00000390264826,654.458624050457,
0.0,2dm-5860,mp-1080477,mp-1080477,top-down,I(NO3)2,I1 N2 O6,AB2C6,I-N-O,3,mp-1080477_top-down-relax,147,P-3,I|N|O,147,P-3,-3,trigonal,spglib,-P 3,0.0,,,False,,-47.56338284,-5.284820315555556,-42.83296785,-4.75921865,-5.284820315555556,-4.75921865,0.9998997,0.9998997,0.028067165555555107,0.2631230599629637,False,4.7132156400000005,4.713215560509067,24.836651,90.0,90.0,60.00000659089064,477.8133814176734,
1.9849000000000006,2dm-5861,mp-625513,mp-625513,top-down,Te(HO2)2,H2 O4 Te1,AB2C4,H-O-Te,3,mp-625513_top-down-relax,14,P2_1/c,H|O|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.9849000000000006,-3.2512,-5.2361,True,,-72.09006212,-5.149290151428572,-66.77408175,-4.769577267857143,-5.149290151428572,-4.769577267857143,0.0,0.0,,0.022381755952381788,False,4.89946857,5.24920069,24.125075,90.0,90.0,90.0,620.4557667554751,
2.6094,2dm-5862,mp-778241,mp-778241,top-down,Li2V3F8,F8 Li2 V3,A2B3C8,F-Li-V,3,mp-778241_top-down-relax,164,P-3m1,F|Li|V,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",2.6094,-0.422,-3.0314,True,,-75.86285523,-5.835604248461538,-60.81891675,-4.678378211538462,-5.835604248461538,-4.678378211538462,8.9964592,8.9964592,,0.09715928115384465,True,6.34125536,6.341255046222233,24.300824,90.0,90.0,60.00000357974063,846.2566817534909,
0.0,2dm-5863,mp-571571,mp-571571,top-down,CeTe3,Ce1 Te3,AB3,Ce-Te,2,mp-571571_top-down-relax,129,P4/nmm,Ce|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,,-38.54846936,-4.81855867,-32.8892761,-4.1111595125,-4.81855867,-4.1111595125,0.7136866,0.7136866,0.06212692000000075,0,False,4.43047223,4.4288583,29.125406,90.0,90.0,90.0,571.4967857725754,
0.24619999999999997,2dm-5864,mp-849227,mp-849227,top-down,V3CrO10,Cr1 O10 V3,AB3C10,Cr-O-V,3,mp-849227_top-down-relax,115,P-4m2,Cr|O|V,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.24619999999999997,-5.3765,-5.6227,False,,,,-86.62669184,-6.187620845714286,,-6.187620845714286,1.0000491,1.0000491,0.07334730142857104,,True,6.5341868,6.5341868,22.121023,90.0,90.0,90.0,944.47028627282,
0.0,2dm-5865,mp-1064427,mp-1064427,top-down,GdBr,Br1 Gd1,AB,Br-Gd,2,mp-1064427_top-down-relax,164,P-3m1,Br|Gd,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-36.2843481,-9.071087025,-29.04645842,-7.261614605,-9.071087025,-7.261614605,15.657559,15.657559,,0.0703852274999992,False,3.80687532,3.8068732038580206,26.800199,90.0,90.0,120.00000100921297,336.36105918670023,
0.0,2dm-5866,mp-1371,mp-1371,top-down,Sn3Pd,Pd1 Sn3,AB3,Pd-Sn,2,mp-1371_top-down-relax,127,P4/mbm,Pd|Sn,127,P4/mbm,4/mmm,tetragonal,spglib,-P 4 2ab,0.0,,,False,,-71.36016382,-4.46001023875,-35.85264118,-2.24079007375,-4.46001023875,-2.24079007375,-6e-06,-6e-06,0.16892009812500008,0.1359166968750003,False,6.40143238,6.4008276,25.862669,90.0,90.0,90.0,1059.709027232577,
0.6842000000000001,2dm-5867,mp-28572,mp-28572,top-down,LaBr2,Br2 La1,AB2,Br-La,2,mp-28572_top-down-relax,187,P-6m2,Br|La,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.6842000000000001,-1.126,-1.8102,False,,-13.64192491,-4.547308303333334,-11.85715949,-3.952386496666667,-4.547308303333334,-3.952386496666667,1.0083082,1.0083082,,0.009529989333333155,False,4.10198727,4.101987576545304,23.835633,90.0,90.0,120.0000055115964,347.3329192327677,
0.0,2dm-5868,mp-11879,mp-11879,top-down,BaNiSn3,Ba1 Ni1 Sn3,ABC3,Ba-Ni-Sn,3,mp-11879_top-down-relax,99,P4mm,Ba|Ni|Sn,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-19.7223037,-3.9444607400000002,-8.37307165,-1.67461433,-3.9444607400000002,-1.67461433,-0.0001341,-0.0001341,,0.4455542354166644,False,4.88503599,4.88503599,23.559787,90.0,90.0,90.0,562.2207823100841,
1.8422999999999998,2dm-5869,mp-6300,mp-6300,top-down,RbHgSbSe3,Hg1 Rb1 Sb1 Se3,ABCD3,Hg-Rb-Sb-Se,4,mp-6300_top-down-relax,14,P2_1/c,Hg|Rb|Sb|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.8422999999999998,-1.7414,-3.5837,True,,,,-54.20932638,-2.2587219325,,-2.2587219325,-1.36e-05,-1.36e-05,,,False,9.95910952187251,11.1471713,25.46833,90.0,90.91869479838348,90.0,2827.026123161204,
2.9361000000000006,2dm-5870,mp-30982,mp-30982,top-down,Ag2SO3,Ag2 O3 S1,AB2C3,Ag-O-S,3,mp-30982_top-down-relax,14,P2_1/c,Ag|O|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,2.9361000000000006,-1.4704,-4.4065,True,,-114.70270251,-4.77927927125,-88.57341275,-3.6905588645833336,-4.77927927125,-3.6905588645833336,-0.0,-0.0,,0.09703035250000003,False,8.99618191,10.273638040439817,18.145804,107.46771501427887,90.0,90.0,1599.7616785687912,
2.8453,2dm-5871,mvc-7254,mvc-7254,top-down,Mg(SbO2)2,Mg1 O4 Sb2,AB2C4,Mg-O-Sb,3,mvc-7254_top-down-relax,4,P2_1,Mg|O|Sb,4,P2_1,2,monoclinic,spglib,P 2yb,2.8453,-0.6955,-3.5408,True,,-162.30412566,-5.796575916428572,-143.55452559,-5.1269473425,-5.796575916428572,-5.1269473425,-2.08e-05,-2.08e-05,0.07214268964285697,0.21522748285714233,False,6.410447885980768,9.655541693411825,26.813591,89.98951465943814,90.03402649070824,90.00600791625212,1659.6629989017158,
4.0551,2dm-5872,mp-27342,mp-27342,top-down,Ge5F12,F12 Ge5,A5B12,F-Ge,2,mp-27342_top-down-relax,14,P2_1/c,F|Ge,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.0551,-0.7683,-4.8234,True,,-164.99308687,-4.852737849117648,-120.38149977,-3.5406323461764706,-4.852737849117648,-3.5406323461764706,0.0,0.0,,0.018658984019607416,False,7.18680901,8.124124921821046,26.668061,89.57677980923506,90.0,90.0,1557.013177694988,
0.0,2dm-5873,mvc-11632,mvc-11632,top-down,VBiO5,Bi1 O5 V1,ABC5,Bi-O-V,3,mvc-11632_top-down-relax,14,P2_1/c,Bi|O|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,,-172.69084377,-6.167530134642857,-145.07584383,-5.181280136785714,-6.167530134642857,-5.181280136785714,2.4346777,2.4346777,0.11523372642857144,0.32551434232142995,True,8.84376263,10.29142086,23.603724,90.0,90.0,90.0,2148.290183211062,
2.6002,2dm-5874,mp-763499,mp-763499,top-down,Li2V(CO3)3,C3 Li2 O9 V1,AB2C3D9,C-Li-O-V,4,mp-763499_top-down-relax,28,Pma2,C|Li|O|V,28,Pma2,mm2,orthorhombic,spglib,P 2 -2a,2.6002,-4.0256,-6.6258,False,,,,-196.81366065,-6.560455355,,-6.560455355,2.000048,2.000048,0.05757038399999992,,True,9.74744317,9.49542025,22.594371,90.0,90.0,90.0,2091.246167210537,
2.2859,2dm-5875,mvc-10249,mvc-10249,top-down,MgSb3P3O13,Mg1 O13 P3 Sb3,AB3C3D13,Mg-O-P-Sb,4,mvc-10249_top-down-relax,11,P2_1/m,Mg|O|P|Sb,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,2.2859,-0.5527,-2.8386,False,,-261.59571684,-6.539892921000001,-240.45575255,-6.01139381375,-6.539892921000001,-6.01139381375,-0.0,-0.0,,0.1980040676249999,False,6.91605546,11.37354823583297,26.370309,89.89383179116949,90.0,90.0,2074.2873280906942,
0.0,2dm-5876,mvc-2923,mvc-2923,top-down,Ba2Tl2Sn3O10,Ba2 O10 Sn3 Tl2,A2B2C3D10,Ba-O-Sn-Tl,4,mvc-2923_top-down-relax,1,P1,Ba|O|Sn|Tl,1,P1,1,triclinic,spglib,P 1,0.0,,,False,,-93.73938158,-5.514081269411765,-76.44627309,-4.496839593529412,-5.514081269411765,-4.496839593529412,-2.5e-06,-2.5e-06,,0.3378553160294162,False,3.8974366160930662,3.8140522564692767,61.361573,90.0,90.0,90.08648314402292,912.1403954200637,
4.7462,2dm-5877,mp-24389,mp-24389,top-down,CaPH5O6,Ca1 H5 O6 P1,ABC5D6,Ca-H-O-P,4,mp-24389_top-down-relax,7,Pc,Ca|H|O|P,7,Pc,m,monoclinic,spglib,P -2yc,4.7462,0.2329,-4.5133,True,,,,-144.56909069,-5.560349641923077,,-5.560349641923077,0.0,0.0,0.05413315961538512,,False,5.7110129376159975,5.908612792353375,27.955927,90.0,90.0,114.83297906688888,856.1234307775156,
3.3109999999999995,2dm-5878,mp-16819,mp-16819,top-down,ZnTeO3,O3 Te1 Zn1,ABC3,O-Te-Zn,3,mp-16819_top-down-relax,29,Pca2_1,O|Te|Zn,29,Pca2_1,mm2,orthorhombic,spglib,P 2c -2ac,3.3109999999999995,-1.576,-4.887,True,,-98.70457061,-4.9352285305,-80.10951701,-4.0054758505,-4.9352285305,-4.0054758505,-0.0,-0.0,,0.13249842416666713,False,6.25267957,11.51372513,23.551619,90.0,90.0,90.0,1695.519532681268,
1.2686000000000002,2dm-5879,mp-29412,mp-29412,top-down,Ta3Br7,Br7 Ta3,A3B7,Br-Ta,2,mp-29412_top-down-relax,53,Pmna,Br|Ta,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,1.2686000000000002,-1.791,-3.0596,True,,-223.63917783,-5.5909794457499995,-193.99669997,-4.84991749925,-5.5909794457499995,-4.84991749925,0.0,0.0,,0.0022247527583347804,False,11.76781666,13.97999853,26.308894,90.0,90.0,90.0,4328.182955739434,
4.1383,2dm-5880,mp-23904,mp-23904,top-down,BaH4O3,Ba1 H4 O3,AB3C4,Ba-H-O,3,mp-23904_top-down-relax,26,Pmc2_1,Ba|H|O,26,Pmc2_1,mm2,orthorhombic,spglib,P 2c -2,4.1383,-0.1353,-4.2736,True,,-84.24492818,-5.26530801125,-79.31167002,-4.95697937625,-5.26530801125,-4.95697937625,-0.0,-0.0,0.07950275687500064,0.040129222916665874,False,3.85530048,6.65550064,26.210713,90.0,90.0,90.0,672.5395004581477,
0.028900000000000148,2dm-5881,mvc-5236,mvc-5236,top-down,SnO2,O2 Sn1,AB2,O-Sn,2,mvc-5236_top-down-relax,156,P3m1,O|Sn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.028900000000000148,-2.3784,-2.4073,False,,-213.66994669,-5.935276296944444,-174.49882909,-4.847189696944444,-5.935276296944444,-4.847189696944444,0.0001669,0.0001669,,0.3482029397222224,False,6.443750533304538,6.44546213057452,35.305342,90.0,90.0,119.99806092521013,1269.908177237152,
0.4977999999999998,2dm-5882,mvc-1466,mvc-1466,top-down,Cr3Se2ClO8,Cl1 Cr3 O8 Se2,AB2C3D8,Cl-Cr-O-Se,4,mvc-1466_top-down-relax,11,P2_1/m,Cl|Cr|O|Se,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.4977999999999998,-3.8429,-4.3407,False,,-174.34828531,-6.226724475357143,-149.34626456,-5.333795162857143,-6.226724475357143,-5.333795162857143,18.0017256,18.0017256,0.035340934999999796,0.1832265898437484,True,6.320449552561486,9.84377982380923,26.09597,90.0,90.0,89.91475320830325,1623.6141376992803,
3.5511999999999997,2dm-5883,mp-675152,mp-675152,top-down,NdPb8F19,F19 Nd1 Pb8,AB8C19,F-Nd-Pb,3,mp-675152_top-down-relax,8,Cm,F|Nd|Pb,8,Cm,m,monoclinic,spglib,C -2y,3.5511999999999997,1.0872,-2.464,False,,-142.38226129,-5.085080760357143,-109.46630411,-3.9095108610714284,-5.085080760357143,-3.9095108610714284,0.0,0.0,,0.05983594952380855,False,4.118734612735736,4.1214456477976755,69.229357,89.89180172320599,89.91843969074961,60.26560669535964,1020.4450441906345,
0.5962000000000001,2dm-5884,mvc-1208,mvc-1208,top-down,BaSn4O7,Ba1 O7 Sn4,AB4C7,Ba-O-Sn,3,mvc-1208_top-down-relax,156,P3m1,Ba|O|Sn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.5962000000000001,-1.3749,-1.9711,False,,-67.18942765,-5.5991189708333335,-52.8972221,-4.408101841666666,-5.5991189708333335,-4.408101841666666,-0.0,-0.0,0.17713841166666722,0.5313440287499995,False,7.20254271,7.202543672617232,25.296555,90.0,90.0,120.00000488995325,1136.4850676242627,
4.4388,2dm-5885,mp-504600,mp-504600,top-down,NaH4ClO2,Cl1 H4 Na1 O2,ABC2D4,Cl-H-Na-O,4,mp-504600_top-down-relax,14,P2_1/c,Cl|H|Na|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.4388,-0.7007,-5.1395,True,,-143.85465539,-4.4954579809375,-131.79090236,-4.11846569875,-4.4954579809375,-4.11846569875,-0.0,-0.0,0.07159187218750063,0.07288184593749936,False,6.34361093,9.78200197,24.474276,90.0,90.0,90.0,1518.7075011545164,
0.4952999999999994,2dm-5886,mp-673096,mp-673096,top-down,Li3Sn(PO3)6,Li3 O18 P6 Sn1,AB3C6D18,Li-O-P-Sn,4,mp-673096_top-down-relax,1,P1,Li|O|P|Sn,1,P1,1,triclinic,spglib,P 1,0.4952999999999994,-5.3169,-5.8122,False,,-188.68915808,-6.738898502857142,-174.11009561,-6.218217700357143,-6.738898502857142,-6.218217700357143,1.0024169,1.0024169,0.09561536499999956,0.10702415272320831,False,7.556158884316286,7.270362524141736,29.452199,89.01465501587381,89.87029849946215,64.57096016663809,1460.992735307814,
0.0,2dm-5887,mp-504588,mp-504588,top-down,Cu2H2CO5,C1 Cu2 H2 O5,AB2C2D5,C-Cu-H-O,4,mp-504588_top-down-relax,14,P2_1/c,C|Cu|H|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.0,,,False,,-231.19602867,-5.77990071675,-192.50597138,-4.8126492845,-5.77990071675,-4.8126492845,5.547387,5.547387,,0.06066251174999682,False,10.525413653864875,11.86106327,21.451298,90.0,90.3214932267792,90.0,2677.993599239984,
1.4081000000000001,2dm-5888,mvc-1646,mvc-1646,top-down,Mo3Se2ClO8,Cl1 Mo3 O8 Se2,AB2C3D8,Cl-Mo-O-Se,4,mvc-1646_top-down-relax,4,P2_1,Cl|Mo|O|Se,4,P2_1,2,monoclinic,spglib,P 2yb,1.4081000000000001,-2.4425,-3.8506,False,,-167.94697459,-5.998106235357143,-144.979304,-5.177832285714286,-5.998106235357143,-5.177832285714286,18.0234931,18.0234931,0.031218571428570208,0.28524393681640436,True,7.170014987098232,10.015478752867734,25.801738,90.01260275283884,90.10222925580209,90.05010169957434,1852.848329858602,
0.0,2dm-5889,mvc-13497,mvc-13497,top-down,AlCuF5,Al1 Cu1 F5,ABC5,Al-Cu-F,3,mvc-13497_top-down-relax,47,Pmmm,Al|Cu|F,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-32.96776053,-4.709680075714286,-24.64719688,-3.5210281257142855,-4.709680075714286,-3.5210281257142855,1.0098174,1.0098174,0.46539494285714333,0.4270754521428568,False,3.66001468,7.33254817,22.82967352,90.0,90.0,90.0,612.6852891215449,
5.203200000000001,2dm-5890,mp-4648,mp-4648,top-down,KTeF5,F5 K1 Te1,ABC5,F-K-Te,3,mp-4648_top-down-relax,57,Pbcm,F|K|Te,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,5.203200000000001,-0.4213,-5.6245,True,,-120.79366486,-4.314059459285715,-94.25808118,-3.3663600421428574,-4.314059459285715,-3.3663600421428574,0.0,0.0,,0,False,7.07669732,12.82979302,24.557568,90.0,90.0,90.0,2229.6445122816767,
0.34399999999999986,2dm-5891,mp-705053,mp-705053,top-down,Li2CrP4O13,Cr1 Li2 O13 P4,AB2C4D13,Cr-Li-O-P,4,mp-705053_top-down-relax,2,P-1,Cr|Li|O|P,2,P-1,-1,triclinic,spglib,-P 1,0.34399999999999986,-3.6781,-4.0221,True,,-278.32142997,-6.95803574925,-257.75037893,-6.44375947325,-6.95803574925,-6.44375947325,4.0011163,4.0011163,,0.060224670593738594,True,4.952012339365324,7.840996493914883,31.82178,90.75369430830948,90.3376782792337,82.53700949126181,1225.0150027533557,
2.2121999999999997,2dm-5892,mvc-14911,mvc-14911,top-down,SbO2,O2 Sb1,AB2,O-Sb,2,mvc-14911_top-down-relax,2,P-1,O|Sb,2,P-1,-1,triclinic,spglib,-P 1,2.2121999999999997,-3.3267,-5.5389,False,,-138.35387511,-5.76474479625,-124.24169884,-5.176737451666667,-5.76474479625,-5.176737451666667,0.0,0.0,,0.2877892137500009,False,6.104699578891359,9.656072015993544,30.457441,90.0,90.0,89.18843945058678,1795.207427696721,
0.0,2dm-5893,mp-705085,mp-705085,top-down,LiCrP4O13,Cr1 Li1 O13 P4,ABC4D13,Cr-Li-O-P,4,mp-705085_top-down-relax,1,P1,Cr|Li|O|P,1,P1,1,triclinic,spglib,P 1,0.0,,,False,,-263.87835069,-6.944167123421052,-243.81647894,-6.41622313,-6.944167123421052,-6.41622313,2.0078756,2.0078756,0.037647986842105574,0.10866290458331829,True,5.036956617895042,7.777490178358851,32.686972,90.0,90.0,82.56043055958403,1269.728878978806,
0.5354999999999999,2dm-5894,mp-1097020,mp-1097020,top-down,HfTe3Se8,Hf1 Se8 Te3,AB3C8,Hf-Se-Te,3,mp-1097020_top-down-relax,2,P-1,Hf|Se|Te,2,P-1,-1,triclinic,spglib,-P 1,0.5354999999999999,-1.8611,-2.3966,False,,-99.09327506,-4.128886460833333,-89.45683863,-3.7273682762499996,-4.128886460833333,-3.7273682762499996,0.0,0.0,0.09383720458333356,0.15125362391927144,False,7.472620888051671,7.610994911476566,35.327287,90.0,90.0,75.47616284803114,1944.999487563395,
2.1987000000000005,2dm-5895,mvc-3081,mvc-3081,top-down,ZnMoF5,F5 Mo1 Zn1,ABC5,F-Mo-Zn,3,mvc-3081_top-down-relax,1,P1,F|Mo|Zn,1,P1,1,triclinic,spglib,P 1,2.1987000000000005,-4.1697,-6.3684,False,,-66.04974028,-4.717838591428571,-47.88730779,-3.420521985,-4.717838591428571,-3.420521985,3.9998784,3.9998784,0.3027676735714282,0.2849534542857137,True,7.910034166122147,7.826421001646346,24.111095,90.0,90.0,61.96433102576612,1317.4967792062962,
2.4452999999999996,2dm-5896,mp-773663,mp-773663,top-down,Na2Ti2O5,Na2 O5 Ti2,A2B2C5,Na-O-Ti,3,mp-773663_top-down-relax,29,Pca2_1,Na|O|Ti,29,Pca2_1,mm2,orthorhombic,spglib,P 2c -2ac,2.4452999999999996,-2.1829,-4.6282,False,,,,-223.56944983,-6.210262495277778,,-6.210262495277778,-0.0035997,-0.0035997,0.1749086508333333,,False,9.31937492,10.81057942,25.900174,90.0,90.0,90.0,2609.3866565057106,
1.6749,2dm-5897,mp-697761,mp-697761,top-down,MnPO4,Mn1 O4 P1,ABC4,Mn-O-P,3,mp-697761_top-down-relax,14,P2_1/c,Mn|O|P,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.6749,-4.2275,-5.9024,False,,,,-154.504671,-6.437694625,,-6.437694625,15.9918509,15.9918509,,,True,5.99469051,10.646994104008597,22.722458692771976,94.95626175578114,90.0,90.0,1444.848150450429,
0.2189000000000001,2dm-5898,mp-696956,mp-696956,top-down,CuHClO,Cl1 Cu1 H1 O1,ABCD,Cl-Cu-H-O,4,mp-696956_top-down-relax,14,P2_1/c,Cl|Cu|H|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.2189000000000001,-3.4871,-3.706,False,,-63.76101698,-3.98506356125,-47.14121148,-2.9463257175,-3.98506356125,-2.9463257175,-2.42e-05,-2.42e-05,,0.3131991415625004,False,4.892202341629271,6.16565965,23.775924,90.0,93.84053825688106,90.0,715.5582330215783,
0.08889999999999976,2dm-5899,mp-32325,mp-32325,top-down,NiPO4,Ni1 O4 P1,ABC4,Ni-O-P,3,mp-32325_top-down-relax,1,P1,Ni|O|P,1,P1,1,triclinic,spglib,P 1,0.08889999999999976,-6.2523,-6.3412,False,,-106.85632595,-5.936462552777778,-90.21019173,-5.011677318333334,-5.936462552777778,-5.011677318333334,5.0147367,5.0147367,,0.3441883431597219,True,6.431386292285385,6.4032571251724635,27.034503,90.0,90.0,120.19765434190413,962.2460254221958,
1.3381999999999998,2dm-5900,mvc-5907,mvc-5907,top-down,CaMoAsO5,As1 Ca1 Mo1 O5,ABCD5,As-Ca-Mo-O,4,mvc-5907_top-down-relax,1,P1,As|Ca|Mo|O,1,P1,1,triclinic,spglib,P 1,1.3381999999999998,-1.3682,-2.7064,False,,-213.46140133,-6.6706687915625,-189.40342941,-5.9188571690625,-6.6706687915625,-5.9188571690625,6.0013197,6.0013197,0.026951819062499993,0.11687996606646678,True,6.1784533857850725,9.13288129827456,24.472178840406176,84.60293747876591,88.65699204042866,92.77217700820442,1372.619040857635,
4.2587,2dm-5901,mp-27389,mp-27389,top-down,KSb2F7,F7 K1 Sb2,AB2C7,F-K-Sb,3,mp-27389_top-down-relax,14,P2_1/c,F|K|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.2587,0.5115,-3.7472,False,,-189.84730149,-4.74618253725,-155.61083762,-3.8902709405,-4.74618253725,-3.8902709405,0.0,0.0,,0.009266354583330916,False,7.51356824,8.26666561051339,28.438467,89.94391480873834,90.0,90.0,1766.3736576163162,
4.8012999999999995,2dm-5902,mp-28085,mp-28085,top-down,KAs2F7,As2 F7 K1,AB2C7,As-F-K,3,mp-28085_top-down-relax,14,P2_1/c,As|F|K,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,4.8012999999999995,-0.1123,-4.9136,False,,-186.80000529,-4.67000013225,-154.38978621,-3.85974465525,-4.67000013225,-3.85974465525,0.0,0.0,,0,False,7.35000233,8.581216264664228,26.944822,89.85965177282263,90.0,90.0,1699.4576243941897,
1.9671999999999998,2dm-5903,mp-560370,mp-560370,top-down,Ge(PbS2)2,Ge1 Pb2 S4,AB2C4,Ge-Pb-S,3,mp-560370_top-down-relax,14,P2_1/c,Ge|Pb|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.9671999999999998,-0.4791,-2.4463,False,,-126.06273981,-4.5022407074999995,-98.68528287,-3.5244743882142857,-4.5022407074999995,-3.5244743882142857,0.0,0.0,0.12881025535714263,0.04061109357143433,False,8.18136634,10.923363728381396,28.0376168305753,90.10902003386472,90.0,90.0,2505.662335716964,
4.0264,2dm-5904,mp-769003,mp-769003,top-down,BaY3Cl11,Ba1 Cl11 Y3,AB3C11,Ba-Cl-Y,3,mp-769003_top-down-relax,51,Pmma,Ba|Cl|Y,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,4.0264,-1.3266,-5.353,False,,-150.4558194,-5.01519398,-131.76793185,-4.392264395,-5.01519398,-4.392264395,0.0,0.0,0.06702607066666744,0.09916176233333207,False,5.27050859,10.20061087,61.77525091,90.0,90.0,90.0,3321.1861951446454,
0.039000000000000146,2dm-5905,mp-675122,mp-675122,top-down,Na2UI6,I6 Na2 U1,AB2C6,I-Na-U,3,mp-675122_top-down-relax,156,P3m1,I|Na|U,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.039000000000000146,-3.1283,-3.1673,False,,-63.53114164,-3.529507868888889,-47.38519912,-2.6325110622222225,-3.529507868888889,-2.6325110622222225,3.9991688,3.9991688,,0.07981971555555711,False,12.37323161,12.373231727731493,28.731545,90.0,90.0,60.000000341489105,3809.394078270531,
2.0157999999999996,2dm-5906,mp-676020,mp-676020,top-down,BaCO3,Ba1 C1 O3,ABC3,Ba-C-O,3,mp-676020_top-down-relax,10,P2/m,Ba|C|O,10,P2/m,2/m,monoclinic,spglib,-P 2y,2.0157999999999996,-2.5316,-4.5474,True,,-71.81615829,-7.181615829,-65.83036294,-6.583036294,-7.181615829,-6.583036294,-0.0,-0.0,0.35245790999999915,0.28492582899999963,False,6.24677813,6.192779700737505,22.274106,76.92537700727254,90.0,90.0,839.3342635101727,
0.0,2dm-5907,mp-560049,mp-560049,top-down,CuSeO3,Cu1 O3 Se1,ABC3,Cu-O-Se,3,mp-560049_top-down-relax,2,P-1,Cu|O|Se,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,,-154.23886278,-5.141295426,-123.06758424,-4.102252808,-5.141295426,-4.102252808,3.9072393,3.9072393,0.05475133266666621,0.020781835499999346,False,4.703877874162941,10.58991611092542,27.247586,90.0,90.0,92.32837705533167,1356.1817203529854,
1.8146,2dm-5908,mp-559254,mp-559254,top-down,Rb2U3(IO5)4,I4 O20 Rb2 U3,A2B3C4D20,I-O-Rb-U,4,mp-559254_top-down-relax,2,P-1,I|O|Rb|U,2,P-1,-1,triclinic,spglib,-P 1,1.8146,-1.4297,-3.2443,False,,-188.40293297,-6.496652861034483,-167.76269747,-5.784920602413793,-6.496652861034483,-5.784920602413793,9.4e-06,9.4e-06,,0.043316141551725806,False,7.0659316910713095,7.875828657635965,30.747025,88.10393426587984,90.32287538616517,94.53754284678541,1704.7692950166488,
3.2822,2dm-5909,mp-759750,mp-759750,top-down,BiOF,Bi1 F1 O1,ABC,Bi-F-O,3,mp-759750_top-down-relax,14,P2_1/c,Bi|F|O,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.2822,-0.5661,-3.8483,True,,-191.58890598,-5.321914055,-153.22621475,-4.256283743055556,-5.321914055,-4.256283743055556,0.0,0.0,0.09895072722222231,0.10467001166666723,False,7.54617922,10.25726137,28.716053,90.0,90.0,90.0,2222.7124582340566,
0.9491,2dm-5910,mp-773614,mp-773614,top-down,Mn3(SeO3)4,Mn3 O12 Se4,A3B4C12,Mn-O-Se,3,mp-773614_top-down-relax,2,P-1,Mn|O|Se,2,P-1,-1,triclinic,spglib,-P 1,0.9491,-3.2483,-4.1974,False,,-232.65750483,-6.122565916578947,-201.32203211,-5.297948213421053,-6.122565916578947,-5.297948213421053,26.0302228,26.0302228,0.04065068342105249,0.04229216640352096,True,8.270089483686187,10.127002132920113,26.200949,89.21710510070241,90.33582638108358,106.26245220277728,2106.361342757242,
0.0,2dm-5911,mvc-14226,mvc-14226,top-down,ZnWF5,F5 W1 Zn1,ABC5,F-W-Zn,3,mvc-14226_top-down-relax,13,P2/c,F|W|Zn,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,,-65.69760903,-4.692686359285714,-48.08098773,-3.4343562664285714,-4.692686359285714,-3.4343562664285714,4.0250747,4.0250747,,0.35537716321428636,True,7.67768638552399,7.801295772014362,21.481084,90.0,90.0,121.49726891516681,1097.0635278262246,
2.8648000000000007,2dm-5912,mp-759419,mp-759419,top-down,LiSb(PO3)4,Li1 O12 P4 Sb1,ABC4D12,Li-O-P-Sb,4,mp-759419_top-down-relax,13,P2/c,Li|O|P|Sb,13,P2/c,2/m,monoclinic,spglib,-P 2yc,2.8648000000000007,-1.3896,-4.2544,False,,-243.1374212,-6.753817255555556,-226.85040309,-6.3014000858333326,-6.753817255555556,-6.3014000858333326,0.0,0.0,0.1430950452777786,0.14212181638891597,False,7.327424439494836,9.900911554635243,28.62984969,90.0,90.0,108.43891342685909,1970.41104875795,
0.26239999999999986,2dm-5913,mp-673156,mp-673156,top-down,Li2NbP4O13,Li2 Nb1 O13 P4,AB2C4D13,Li-Nb-O-P,4,mp-673156_top-down-relax,2,P-1,Li|Nb|O|P,2,P-1,-1,triclinic,spglib,-P 1,0.26239999999999986,-0.9886,-1.251,False,,-288.36451554,-7.2091128885,-268.61674841,-6.715418710250001,-7.2091128885,-6.715418710250001,2.0079602,2.0079602,,0.07050439904285621,False,5.150827513717799,8.023432079765334,32.879108,90.0,90.0,99.39741712345501,1340.5694296026522,
1.1719,2dm-5914,mvc-6273,mvc-6273,top-down,YBi3F15,Bi3 F15 Y1,AB3C15,Bi-F-Y,3,mvc-6273_top-down-relax,11,P2_1/m,Bi|F|Y,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.1719,-6.5878,-7.7597,False,,-183.13549521,-4.819355137105263,-140.53435147,-3.698272407105263,-4.819355137105263,-3.698272407105263,2.0537733,2.0537733,0.07761919973684206,0.09523413480263265,False,10.952528751304216,11.26898165,28.797671,90.0,88.79528796126979,90.0,3553.533642187543,
3.1972,2dm-5915,mp-765150,mp-765150,top-down,LiSn4(PO4)3,Li1 O12 P3 Sn4,AB3C4D12,Li-O-P-Sn,4,mp-765150_top-down-relax,2,P-1,Li|O|P|Sn,2,P-1,-1,triclinic,spglib,-P 1,3.1972,-0.5532,-3.7504,False,,-261.47678554,-6.5369196385,-229.73773644,-5.743443410999999,-6.5369196385,-5.743443410999999,-0.0,-0.0,,0.08459861658333079,False,9.506995233916733,11.04237539156577,25.189962,90.0,90.0,112.71880353044288,2439.2592104329738,
0.0,2dm-5916,mvc-10697,mvc-10697,top-down,ZnFe4O9,Fe4 O9 Zn1,AB4C9,Fe-O-Zn,3,mvc-10697_top-down-relax,2,P-1,Fe|O|Zn,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,,-159.88873872,-5.7103120971428565,-121.43153994,-4.336840712142857,-5.7103120971428565,-4.336840712142857,31.9977534,31.9977534,0.10144631214285749,0.35806108089285793,True,8.507891422347127,8.468531527903707,23.806868,90.25486580819212,90.12317277718427,90.3900876621112,1715.2084878881135,
0.0,2dm-5917,mp-675881,mp-675881,top-down,RbBiF4,Bi1 F4 Rb1,ABC4,Bi-F-Rb,3,mp-675881_top-down-relax,1,P1,Bi|F|Rb,1,P1,1,triclinic,spglib,P 1,0.0,,,False,,-79.82040579,-4.434466988333333,-60.96783674,-3.3871020411111115,-4.434466988333333,-3.3871020411111115,0.1157597,0.1157597,0.14566601055555495,0.18238769083333395,False,3.940831447387822,4.3648441509505975,60.338868,90.0,90.0,64.51452799716698,936.9027551655864,
0.7605000000000004,2dm-5918,mp-651311,mp-651311,top-down,Cu2WO4,Cu2 O4 W1,AB2C4,Cu-O-W,3,mp-651311_top-down-relax,2,P-1,Cu|O|W,2,P-1,-1,triclinic,spglib,-P 1,0.7605000000000004,-2.4513,-3.2118,False,,-171.28524188,-6.117330067142857,-129.06653275,-4.609519026785714,-6.117330067142857,-4.609519026785714,0.0,0.0,0.04046157214285806,0.22890129642857016,True,7.459038826324713,8.139376750274158,26.72657,90.0,90.0,98.37146429560305,1605.332483783738,
1.1604,2dm-5919,mp-504957,mp-504957,top-down,RbReCl4,Cl4 Rb1 Re1,ABC4,Cl-Rb-Re,3,mp-504957_top-down-relax,51,Pmma,Cl|Rb|Re,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,1.1604,-2.4284,-3.5888,True,,-161.94619358,-4.498505377222222,-135.10757941,-3.7529883169444442,-4.498505377222222,-3.7529883169444442,-0.0,-0.0,,0.06426515777777819,False,11.21892532,15.21868576,23.93883041,90.0,90.0,90.0,4087.251245661551,
1.7064,2dm-5920,mp-540644,mp-540644,top-down,Sn4SI6,I6 S1 Sn4,AB4C6,I-S-Sn,3,mp-540644_top-down-relax,11,P2_1/m,I|S|Sn,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,1.7064,-1.4678,-3.1742,False,,-69.52853847,-3.1603881122727273,-47.26752499,-2.148523863181818,-3.1603881122727273,-2.148523863181818,0.0002255,0.0002255,0.09751403090909117,0,False,4.43124642,26.520081033986994,25.396515182893765,87.7361548064978,90.0,90.0,2982.193274106544,
3.4307000000000007,2dm-5921,mp-765938,mp-765938,top-down,LiVF6,F6 Li1 V1,ABC6,F-Li-V,3,mp-765938_top-down-relax,14,P2_1/c,F|Li|V,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.4307000000000007,-5.5013,-8.932,False,,-164.96769728,-5.15524054,-130.70948117,-4.0846712865625,-5.15524054,-4.0846712865625,0.0,0.0,0.08648453812500012,0.0632364562499994,True,10.53838137718411,10.29540546,25.231430731142492,90.0,89.89183822155401,90.0,2737.5273703872717,
1.0021000000000004,2dm-5922,mp-567414,mp-567414,top-down,BiAuCl6,Au1 Bi1 Cl6,ABC6,Au-Bi-Cl,3,mp-567414_top-down-relax,2,P-1,Au|Bi|Cl,2,P-1,-1,triclinic,spglib,-P 1,1.0021000000000004,-4.6087,-5.6108,False,,-92.40374205,-2.8876169390625,-68.90820056,-2.1533812675,-2.8876169390625,-2.1533812675,-0.0,-0.0,0.12365584625000015,0,False,10.075812897030467,14.169623082774736,31.017331269567386,87.940255920274,90.36914703207046,108.94941144270781,4185.596839009646,
2.6824000000000003,2dm-5923,mp-572670,mp-572670,top-down,B2S3,B2 S3,A2B3,B-S,2,mp-572670_top-down-relax,2,P-1,B|S,2,P-1,-1,triclinic,spglib,-P 1,2.6824000000000003,-3.0606,-5.743,False,,-221.24902263,-5.531225565750001,-217.49378197,-5.43734454925,-5.531225565750001,-5.43734454925,-0.0,-0.0,,0,False,10.827472404225109,17.451757247321833,38.83635664899006,90.01407840438117,90.03921401317174,88.54633765572531,7336.092935030735,
3.2723999999999998,2dm-5924,mvc-7961,mvc-7961,top-down,As2WO7,As2 O7 W1,AB2C7,As-O-W,3,mvc-7961_top-down-relax,14,P2_1/c,As|O|W,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,3.2723999999999998,-2.4248,-5.6972,False,,-259.33451622,-6.4833629055,-234.17976299,-5.85449407475,-6.4833629055,-5.85449407475,0.0,0.0,,0.10786665587500188,True,8.12487801,9.923704197738115,26.99574921877575,90.9779364495118,90.0,90.0,2176.3201411844743,
0.1976,2dm-5925,mvc-5485,mvc-5485,top-down,CrO2,Cr1 O2,AB2,Cr-O,2,mvc-5485_top-down-relax,8,Cm,Cr|O,8,Cm,m,monoclinic,spglib,C -2y,0.1976,-3.6393,-3.8369,False,,-258.68910398,-7.18580844388889,-219.22165445,-6.089490401388889,-7.18580844388889,-6.089490401388889,23.9913082,23.9913082,0.08137790444444448,0.23282374611111045,True,5.997101010390296,5.983275638257677,34.022254,90.0,90.0,59.947588173197786,1056.6824134761926,
3.8486000000000002,2dm-5926,mp-541240,mp-541240,top-down,Sb3O2F5,F5 O2 Sb3,A2B3C5,F-O-Sb,3,mp-541240_top-down-relax,13,P2/c,F|O|Sb,13,P2/c,2/m,monoclinic,spglib,-P 2yc,3.8486000000000002,-0.6132,-4.4618,False,,-206.96894881,-5.17422372025,-178.03149499,-4.45078737475,-5.17422372025,-4.45078737475,-0.0,-0.0,,0.0350392803750017,False,8.103164081208055,12.686162026377163,26.5164651,90.0,90.0,100.97469138771442,2675.989077735381,
0.9017999999999997,2dm-5927,mp-683666,mp-683666,top-down,Cu2WO4,Cu2 O4 W1,AB2C4,Cu-O-W,3,mp-683666_top-down-relax,2,P-1,Cu|O|W,2,P-1,-1,triclinic,spglib,-P 1,0.9017999999999997,-2.2183,-3.1201,True,,-171.4786985,-6.124239232142857,-129.45035146,-4.6232268378571435,-6.124239232142857,-4.6232268378571435,0.0,0.0,0.05319606535714261,0.22199213142857044,True,7.435920420010783,8.336251089586709,25.73684437939847,89.75650762628231,91.15927420287503,106.24278179537109,1531.373673887267,
0.0,2dm-5928,mvc-15029,mvc-15029,top-down,Y(CuO2)3,Cu3 O6 Y1,AB3C6,Cu-O-Y,3,mvc-15029_top-down-relax,1,P1,Cu|O|Y,1,P1,1,triclinic,spglib,P 1,0.0,,,False,,-114.74221477,-5.7371107385,-85.63625169,-4.2818125845,-5.7371107385,-4.2818125845,3.5886224,3.5886224,0.19884222300000065,0.3476471372499983,False,3.6307666812516226,8.858466924176804,24.58076901765833,86.34455370281809,89.40812748762178,90.20593132214144,788.9342046223275,
0.0,2dm-5929,mp-997504,mp-997504,top-down,Cu3OF5,Cu3 F5 O1,AB3C5,Cu-F-O,3,mp-997504_top-down-relax,2,P-1,Cu|F|O,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,,-73.42037237,-4.078909576111111,-43.55560592,-2.4197558844444442,-4.078909576111111,-2.4197558844444442,2.4463434,2.4463434,0.22202863000000006,0.17661266802083464,False,5.257705236966507,5.525380370442679,27.26745898303835,74.9294401067847,93.95479274759525,79.47115374331445,746.3368896055424,
0.0,2dm-5930,2dm-3056,mp-10631,bottom-up,As,As1,A,As,1,mp-10631_sub_round2highcri2_unary-relax,123,P4/mmm,As,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-8.24443478,-4.12221739,-7.50245542,-3.75122771,-4.12221739,-3.75122771,1.3e-06,1.3e-06,0.22848798999999964,0.5358531649999998,False,2.59339635,2.59339635,20.0,90.0,90.0,90.0,134.51409256386643,
0.0,2dm-5931,2dm-3042,mp-140,bottom-up,Al,Al1,A,Al,1,mp-140_sub_round2highcri2_unary-relax,123,P4/mmm,Al,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-2.75888685,-2.75888685,-2.23739904,-2.23739904,-2.75888685,-2.23739904,7.59e-05,7.59e-05,0.9471379299999998,0.9892163300000001,False,2.6676028,2.6676028,20.0,90.0,90.0,90.0,142.3220939713568,
0.0,2dm-5932,2dm-3056,mp-10631,bottom-up,P,P1,A,P,1,mp-10631_sub_round2highcri2_unary-relax,123,P4/mmm,P,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-4.85467846,-4.85467846,-4.72456834,-4.72456834,-4.85467846,-4.72456834,4.3e-06,4.3e-06,0.1561126399999999,0.5505029719047618,False,2.30734031,2.30734031,20.0,90.0,90.0,90.0,106.4763861230179,
0.0,2dm-5933,2dm-2994,mp-10021,bottom-up,Al,Al1,A,Al,1,mp-10021_sub_round2highcri2_unary-relax,51,Pmma,Al,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-6.39874527,-3.199372635,-5.35229748,-2.67614874,-3.199372635,-2.67614874,-2e-07,-2e-07,0.4575045000000002,0.5487305450000002,False,2.68861205,2.76760895,22.343883,90.0,90.0,90.0,166.26143160813456,
0.000300000000000189,2dm-5934,2dm-3095,mp-1067619,bottom-up,Si,Si1,A,Si,1,mp-1067619_sub_round2highcri2_unary-relax,164,P-3m1,Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.000300000000000189,-3.0181,-3.0184,True,False,-9.5671491,-4.78357455,-9.13317709,-4.566588545,-4.78357455,-4.566588545,-0.0,-0.0,0.2809776199999998,0.6417919400000001,False,3.87590945,3.8754562732976274,20.688228,90.0,90.0,120.00386834132097,269.11224479794726,
0.0,2dm-5935,2dm-3042,mp-140,bottom-up,In,In1,A,In,1,mp-140_sub_round2highcri2_unary-relax,123,P4/mmm,In,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-2.24620832,-2.24620832,0.12832102,0.12832102,-2.24620832,0.12832102,-6e-06,-6e-06,0.59535972,0.4786729300000001,False,3.02064307,3.02064307,20.0,90.0,90.0,90.0,182.48569112678052,
2.9697000000000005,2dm-5936,2dm-4566,mp-569358,bottom-up,N2,N2,A,N,1,mp-569358_sub_round2highcri2_unary-novdwstatic,51,Pmma,N,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,2.9697000000000005,-4.5756,-7.5453,False,False,-6.23737306,-3.11868653,-5.59096208,-2.79548104,-3.11868653,-2.79548104,5.9999587,5.9999587,0.032250055,8.881784197001252e-16,False,3.5576150082307954,6.769192722445418,20.0,90.0,90.0,90.12339505385151,481.64251547828,
0.0,2dm-5937,2dm-3103,mp-1055985,bottom-up,Ga,Ga1,A,Ga,1,mp-1055985_sub_round2highcri2_unary-relax,191,P6/mmm,Ga,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-2.60001313,-2.60001313,-0.05105074,-0.05105074,-2.60001313,-0.05105074,-3e-07,-3e-07,0.51436413,0.4372203100000003,False,2.7683879300001273,2.768383795101021,20.0,90.0,90.0,119.99997574304149,132.74371843660543,
0.0,2dm-5938,2dm-4714,mp-601148,bottom-up,Cl2,Cl2,A,Cl,1,mp-601148_sub_round2highcri2_unary-relax,123,P4/mmm,Cl,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-1.46965003,-1.46965003,-1.10914641,-1.10914641,-1.46965003,-1.10914641,1.1e-06,1.1e-06,0.14102758000000004,0.0,False,2.631035129580361,2.6310351858923138,20.0,90.0,90.0,92.06725625706277,138.35681488729574,
0.0,2dm-5939,2dm-3120,mp-1009757,bottom-up,S,S1,A,S,1,mp-1009757_sub_round2highcri2_unary-relax,51,Pmma,S,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-7.56950778,-3.78475389,-7.3207036,-3.6603518,-3.78475389,-3.6603518,-6e-07,-6e-07,0.14694484500000016,0.3431246459374995,False,3.1880803213506326,3.6331258278911,21.025149,90.0,90.0,91.11952607509542,243.48144270392652,
0.0,2dm-5940,2dm-3056,mp-10631,bottom-up,Bi,Bi1,A,Bi,1,mp-10631_sub_round2highcri2_unary-relax,123,P4/mmm,Bi,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-3.30271292,-3.30271292,-1.38996527,-1.38996527,-3.30271292,-1.38996527,-3e-06,-3e-06,0.55739742,0.5955320150000003,False,3.11127439,3.11127439,20.0,90.0,90.0,90.0,193.60056659739746,
0.0007999999999999119,2dm-5941,2dm-3095,mp-1067619,bottom-up,Sn,Sn1,A,Sn,1,mp-1067619_sub_round2highcri2_unary-relax,164,P-3m1,Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0007999999999999119,-2.575,-2.5758,True,False,-7.09817254,-3.54908627,-2.41745807,-1.208729035,-3.54908627,-1.208729035,0.0,0.0,0.47252289000000003,0.4603111750000002,False,4.65887029,4.65785296632106,20.688228,90.0,90.0,120.00722515095097,388.7663760307051,
0.0,2dm-5942,2dm-5305,mp-9924,bottom-up,Se,Se1,A,Se,1,mp-9924_sub_round2highcri2_unary-relax,123,P4/mmm,Se,123,P4/mmm,mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-6.5795125,-3.28975625,-5.86920671,-2.934603355,-3.28975625,-2.934603355,-7e-07,-7e-07,0.14850302499999968,0.19974316140624992,False,2.65401704,5.28376768,19.985261,90.0,90.0,90.0,280.2575010782221,
0.0,2dm-5943,2dm-3095,mp-1067619,bottom-up,Pb,Pb1,A,Pb,1,mp-1067619_sub_round2highcri2_unary-relax,164,P-3m1,Pb,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,False,-6.26210674,-3.13105337,-1.82408395,-0.912041975,-3.13105337,-0.912041975,0.0,0.0,0.5789534700000001,0.5840068700000001,False,4.8907097,4.922400851244992,20.688228,90.0,90.0,119.78725528517356,432.24484581724397,
0.0,2dm-5944,2dm-3042,mp-140,bottom-up,Tl,Tl1,A,Tl,1,mp-140_sub_round2highcri2_unary-relax,123,P4/mmm,Tl,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-1.94092017,-1.94092017,0.24863299,0.24863299,-1.94092017,0.24863299,-6.2e-06,-6.2e-06,0.5890205399999999,0.42628758499999986,False,3.13594196,3.13594196,20.0,90.0,90.0,90.0,196.6826395297728,
0.0,2dm-5945,2dm-3042,mp-140,bottom-up,B,B1,A,B,1,mp-140_sub_round2highcri2_unary-relax,123,P4/mmm,B,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-5.03964941,-5.03964941,-4.94889254,-4.94889254,-5.03964941,-4.94889254,-2.9e-06,-2.9e-06,0.10211156999999993,1.6388771833333333,False,1.75633274,1.75633274,20.0,90.0,90.0,90.0,61.69409387191814,
3.811,2dm-5946,2dm-3356,mp-104,bottom-up,N2,N2,A,N,1,mp-104_sub_round2highcri2_unary-relax,164,P-3m1,N,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",3.811,-1.8307,-5.6417,False,False,-13.36145602,-6.68072801,-12.87480163,-6.437400815,-6.68072801,-6.437400815,0.0,0.0,0.04207099999999997,8.881784197001252e-16,False,2.2935704900852927,2.2934651916384037,21.522725,90.0,90.0,59.999477432797825,98.04599241532662,
2.3431,2dm-5947,2dm-5522,mp-23154,bottom-up,Cl2,Cl2,A,Cl,1,mp-23154_sub_round2highcri2_unary-relax,55,Pbam,Cl,55,Pbam,mmm,orthorhombic,spglib,-P 2 2ab,2.3431,-3.6983,-6.0414,False,False,-7.30696921,-1.8267423025,-5.6695572,-1.4173893,-1.8267423025,-1.4173893,-0.0,-0.0,0.13928182750000007,0.0,False,4.05599846,8.09905766,19.861582,90.0,90.0,90.0,652.4483091015835,
0.0,2dm-5948,2dm-3274,mp-1097832,bottom-up,Si,Si1,A,Si,1,mp-1097832_sub_round2highcri2_unary-relax,123,P4/mmm,Si,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-4.53126291,-4.53126291,-4.24828414,-4.24828414,-4.53126291,-4.24828414,5e-07,5e-07,0.6495009349999998,0.8941035800000003,False,2.4250456180326045,2.4250456539148453,20.0,90.0,90.0,89.98218193850902,117.61692104368194,
0.0,2dm-5949,2dm-2994,mp-10021,bottom-up,In,In1,A,In,1,mp-10021_sub_round2highcri2_unary-relax,51,Pmma,In,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-4.98764728,-2.49382364,-0.35090122,-0.17545061,-2.49382364,-0.17545061,-4e-06,-4e-06,0.28312374,0.23105761000000014,False,3.00759205,3.12815643,22.343883,90.0,90.0,90.0,210.21613139203083,
0.0,2dm-5950,2dm-3144,mp-1057273,bottom-up,Sn,Sn1,A,Sn,1,mp-1057273_sub_round2highcri2_unary-relax,164,P-3m1,Sn,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-7.67762117,-3.838810585,-3.03997554,-1.51998777,-3.838810585,-1.51998777,-4e-07,-4e-07,0.18423792500000014,0.17058686000000023,False,3.3716981300000004,3.37169876931891,22.485215,90.0,90.0,59.9999978541426,221.37323895909955,
0.0,2dm-5951,2dm-2994,mp-10021,bottom-up,Tl,Tl1,A,Tl,1,mp-10021_sub_round2highcri2_unary-relax,51,Pmma,Tl,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-4.28771873,-2.143859365,-0.06442291,-0.032211455,-2.143859365,-0.032211455,0.0,0.0,0.278249625,0.22334838999999995,False,3.15024344,3.23420886,22.343883,90.0,90.0,90.0,227.65166289012657,
0.0,2dm-5952,2dm-3259,mp-1014111,bottom-up,Pd,Pd1,A,Pd,1,mp-1014111_sub_round2highcri2_unary-relax,164,P-3m1,Pd,164,P-3m1,2/m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-18.66123092,-4.66530773,-10.37437527,-2.5935938175,-4.66530773,-2.5935938175,0.4499298,0.4499298,-0.0077660399999999186,0.5173104099999994,False,2.696529229786,4.663903130925597,22.024152,90.0,90.0,89.96882000735081,276.98342760182175,
3.3066999999999993,2dm-5953,2dm-3056,mp-10631,bottom-up,N2,N2,A,N,1,mp-10631_sub_round2highcri2_unary-relax,123,P4/mmm,N,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,3.3066999999999993,-4.4141,-7.7208,True,False,-3.12726058,-3.12726058,-2.79704552,-2.79704552,-3.12726058,-2.79704552,2.9998988,2.9998988,0.044668139999999745,8.881784197001252e-16,False,3.79007163,3.79007163,20.0,90.0,90.0,90.0,287.2928592106171,
0.0,2dm-5954,2dm-5000,mp-567826,bottom-up,Mg,Mg1,A,Mg,1,mp-567826_sub_round2highcri2_unary-relax,65,Cmmm,Mg,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,0.0,,,False,True,-1.1205188,-0.5602594,2.52034118,1.26017059,-0.5602594,1.26017059,-6.9e-06,-6.9e-06,0.867504365,1.04407556,False,5.421932495445434,5.421932422968632,20.0,90.0,90.0,118.38284220528199,517.2704858406981,
0.0,2dm-5955,2dm-3274,mp-1097832,bottom-up,Ge,Ge1,A,Ge,1,mp-1097832_sub_round2highcri2_unary-relax,123,P4/mmm,Ge,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-3.9297122,-3.9297122,-1.43526265,-1.43526265,-3.9297122,-1.43526265,1e-07,1e-07,,0.6930340050000003,False,2.576611458021618,2.576611510447777,20.0,90.0,90.0,89.94225373195073,132.7784673764645,
1.2465,2dm-5956,2dm-3020,mp-1094075,bottom-up,As,As1,A,As,1,mp-1094075_sub_round2highcri2_unary-relax,6,Pm,As,6,Pm,m,monoclinic,spglib,P -2y,1.2465,-1.5738,-2.8203,False,False,-45.99600946,-4.599600946000001,-43.10847369,-4.310847368999999,-4.599600946000001,-4.310847368999999,-0.0,-0.0,5.723800000012602e-05,0.05846960899999942,False,6.016478965991644,6.889275057995347,23.456171,90.0,90.0,103.00249321799159,947.3110772585267,
0.0,2dm-5957,2dm-3153,mp-1064307,bottom-up,S,S1,A,S,1,mp-1064307_sub_round2highcri2_unary-relax,10,P2/m,S,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,,-7.75344049,-3.876720245,-7.54097311,-3.770486555,-3.876720245,-3.770486555,-1.8e-06,-1.8e-06,0.07278955249999974,0.25115829093749964,False,3.0840543254479686,3.862831799031381,21.823423,90.0,90.0,89.8111537407971,259.9850222810057,
0.0,2dm-5958,2dm-3404,mp-157,bottom-up,N2,N2,A,N,1,mp-157_sub_round2highcri2_unary-relax,53,Pmna,N,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.0,,,False,True,-28.99916592,-7.24979148,-27.83772951,-6.9594323775,-7.24979148,-6.9594323775,-0.0,-0.0,0.10421066000000057,8.881784197001252e-16,False,2.16223747,4.97348112,22.120631,90.0,90.0,90.0,237.88188649371926,
0.10780000000000012,2dm-5959,2dm-4275,mp-567409,bottom-up,P,P1,A,P,1,mp-567409_sub_round2highcri2_unary-relax,11,P2_1/m,P,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.10780000000000012,-1.9665,-2.0743,False,False,-20.93453555,-5.2336338875,-20.85167632,-5.21291908,-5.2336338875,-5.21291908,0.0,0.0,0.11986916499999989,0.1715475444047616,False,3.46889832,4.18061746,23.344567,90.0,90.0,90.0,338.5461061213598,
0.0,2dm-5960,2dm-3365,mp-1078637,bottom-up,Sb,Sb1,A,Sb,1,mp-1078637_sub_round2highcri2_unary-relax,55,Pbam,Sb,55,Pbam,mmm,orthorhombic,spglib,-P 2 2ab,0.0,,,False,True,-29.14803238,-3.6435040475,-24.25255628,-3.031569535,-3.6435040475,-3.031569535,1.8e-06,1.8e-06,0.37523732249999986,0.4842572275000001,False,5.89614832,7.6492124,24.520602,90.0,90.0,90.0,1105.900994171906,
0.0,2dm-5961,2dm-5000,mp-567826,bottom-up,Ba,Ba1,A,Ba,1,mp-567826_sub_round2highcri2_unary-relax,123,P4/mmm,Ba,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-2.08990142,-1.04495071,0.79123696,0.39561848,-1.04495071,0.39561848,-7.9e-06,-7.9e-06,0.8884532199999999,0.87964295,False,5.930819689091977,5.9308194291754575,20.0,90.0,90.0,89.92498930130759,703.4918099805604,
0.9075,2dm-5962,2dm-3020,mp-1094075,bottom-up,Sb,Sb1,A,Sb,1,mp-1094075_sub_round2highcri2_unary-relax,6,Pm,Sb,6,Pm,m,monoclinic,spglib,P -2y,0.9075,-0.8487,-1.7562,False,False,-39.99312776,-3.999312776,-33.96519521,-3.3965195209999997,-3.999312776,-3.3965195209999997,-0.0,-0.0,0.0006758230000003529,0.1284484990000001,False,6.646953477559328,7.708243852769326,23.456171,90.0,90.0,101.54414896578452,1177.4966816150043,
0.0,2dm-5963,2dm-5357,mp-579909,bottom-up,Si,Si1,A,Si,1,mp-579909_sub_round2highcri2_unary-relax,65,Cmmm,Si,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,0.0,,,False,True,-36.32251313,-4.54031414125,-34.34527197,-4.29315899625,-4.54031414125,-4.29315899625,-4e-07,-4e-07,0.6076606412499999,0.8850523487500004,False,6.698897047098926,6.698897223567678,22.476621,90.0,90.0,119.79888849212355,875.2756005182687,
0.0,2dm-5964,2dm-3365,mp-1078637,bottom-up,As,As1,A,As,1,mp-1078637_sub_round2highcri2_unary-relax,55,Pbam,As,55,Pbam,mmm,orthorhombic,spglib,-P 2 2ab,0.0,,,False,True,-33.62934983,-4.20366872875,-31.29705703,-3.91213212875,-4.20366872875,-3.91213212875,-0.0012116,-0.0012116,0.2278910362499995,0.4544018262499998,False,4.75465312,7.46366431,24.520602,90.0,90.0,90.0,870.1659085063787,
0.7056,2dm-5965,2dm-3020,mp-1094075,bottom-up,Bi,Bi1,A,Bi,1,mp-1094075_sub_round2highcri2_unary-relax,6,Pm,Bi,6,Pm,m,monoclinic,spglib,P -2y,0.7056,-0.9296,-1.6352,False,False,-37.37707808,-3.7377078079999997,-18.89416009,-1.889416009,-3.7377078079999997,-1.889416009,0.0,0.0,0.0006386869999999156,0.16053712700000045,False,6.646649148434283,8.083225944868477,23.456171,90.0,90.0,99.52330803822868,1242.847043500001,
0.0,2dm-5966,2dm-3103,mp-1055985,bottom-up,Al,Al1,A,Al,1,mp-1055985_sub_round2highcri2_unary-relax,191,P6/mmm,Al,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,,-3.04763132,-3.04763132,-2.48560282,-2.48560282,-3.04763132,-2.48560282,1.3e-06,1.3e-06,0.54359885,0.7004718600000004,False,2.706965272440224,2.70705611099709,20.0,90.0,90.0,120.00371675894559,126.91831648830346,
0.0,2dm-5967,2dm-2994,mp-10021,bottom-up,B,B1,A,B,1,mp-10021_sub_round2highcri2_unary-relax,51,Pmma,B,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,True,-12.02181533,-6.010907665,-12.03757772,-6.01878886,-6.010907665,-6.01878886,-2.5e-06,-2.5e-06,0.1918001450000002,0.6676189283333329,False,3.70526996,1.603298,22.343883,90.0,90.0,90.0,132.7372313621604,
0.0,2dm-5968,2dm-3144,mp-1057273,bottom-up,Si,Si1,A,Si,1,mp-1057273_sub_round2highcri2_unary-relax,164,P-3m1,Si,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-9.40873195,-4.704365975,-8.78773052,-4.39386526,-4.704365975,-4.39386526,5e-07,5e-07,0.28082657499999986,0.7210005150000001,False,2.78170132,2.7817021523710865,22.485215,90.0,90.0,60.00000989847619,150.67765156296653,
0.0,2dm-5969,2dm-3274,mp-1097832,bottom-up,Sn,Sn1,A,Sn,1,mp-1097832_sub_round2highcri2_unary-relax,123,P4/mmm,Sn,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-3.4611945,-3.4611945,-1.11068005,-1.11068005,-3.4611945,-1.11068005,3e-07,3e-07,,0.5482029450000003,False,2.975029560046946,2.9750296466478527,20.0,90.0,90.0,90.1179203027865,177.0156479168207,
0.0,2dm-5970,2dm-3274,mp-1097832,bottom-up,Pb,Pb1,A,Pb,1,mp-1097832_sub_round2highcri2_unary-relax,123,P4/mmm,Pb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-3.11227171,-3.11227171,-0.89634965,-0.89634965,-3.11227171,-0.89634965,2e-07,2e-07,,0.6027885300000002,False,3.123298281635341,3.123298560224836,20.0,90.0,90.0,89.68324437939883,195.09687906186855,
0.0,2dm-5971,2dm-5305,mp-9924,bottom-up,S,S1,A,S,1,mp-9924_sub_round2highcri2_unary-relax,123,P4/mmm,S,123,P4/mmm,mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-7.22775888,-3.61387944,-6.94682197,-3.473410985,-3.61387944,-3.473410985,-0.0001299,-0.0001299,0.15304775999999976,0.5139990959374998,False,2.37201393,4.76498843,19.985261,90.0,90.0,90.0,225.8857893445342,
0.0,2dm-5972,2dm-3144,mp-1057273,bottom-up,Ge,Ge1,A,Ge,1,mp-1057273_sub_round2highcri2_unary-relax,164,P-3m1,Ge,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-8.37234328,-4.18617164,-3.42161155,-1.710805775,-4.18617164,-1.710805775,1e-06,1e-06,0.16752915000000002,0.4365745649999999,False,3.03077379,3.030774215953917,22.485215,90.0,90.0,60.00000475826905,178.86888665905798,
0.0,2dm-5973,2dm-3206,mp-1067758,bottom-up,P,P1,A,P,1,mp-1067758_sub_round2highcri2_unary-relax,129,P4/nmm,P,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,True,-20.58741377,-5.1468534425,-20.4277697,-5.106942425,-5.1468534425,-5.106942425,-0.0,-0.0,0.19344122750000015,0.2583279894047612,False,3.59123592,3.59012997,23.788442,90.0,90.0,90.0,306.70447085960313,
0.0,2dm-5974,2dm-3103,mp-1055985,bottom-up,In,In1,A,In,1,mp-1055985_sub_round2highcri2_unary-relax,191,P6/mmm,In,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-2.2730608,-2.2730608,0.11346676,0.11346676,-2.2730608,0.11346676,-9.7e-06,-9.7e-06,0.5752356000000001,0.45182045000000004,False,3.1993011800000404,3.1992984455858644,20.0,90.0,90.0,119.9999800554641,177.28443018790384,
0.0,2dm-5975,2dm-4714,mp-601148,bottom-up,F2,F2,A,F,1,mp-601148_sub_round2highcri2_unary-relax,123,P4/mmm,F,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-1.37547602,-1.37547602,-0.39661247,-0.39661247,-1.37547602,-0.39661247,1e-07,1e-07,0.07366921999999998,0.0,False,1.9779105607491545,1.9779105833670747,20.0,90.0,90.0,90.67719790156366,78.23713957054741,
0.0,2dm-5976,2dm-3259,mp-1014111,bottom-up,Pt,Pt1,A,Pt,1,mp-1014111_sub_round2highcri2_unary-relax,164,P-3m1,Pt,164,P-3m1,2/m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-22.02549615,-5.5063740375,-15.31406473,-3.8285161825,-5.5063740375,-3.8285161825,0.0756167,0.0756167,-0.004485620000000079,0.5504548625000005,False,2.693756730230343,4.6658434760559535,22.024152,90.0,90.0,90.0742218594535,276.8135655560763,
0.0,2dm-5977,2dm-5082,mp-624889,bottom-up,Si,Si1,A,Si,1,mp-624889_sub_round2highcri2_unary-relax,47,Pmmm,Si,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,True,-38.97712082,-4.8721401025,-37.40354193,-4.67544274125,-4.8721401025,-4.67544274125,1e-06,1e-06,-0.019613023750000735,0.5532263874999996,False,4.5521029091477505,4.5521030340525614,22.532188,90.0,90.0,110.71568774534869,436.7172815428669,
2.8545,2dm-5978,2dm-5522,mp-23154,bottom-up,F2,F2,A,F,1,mp-23154_sub_round2highcri2_unary-relax,55,Pbam,F,55,Pbam,mmm,orthorhombic,spglib,-P 2 2ab,2.8545,-6.0143,-8.8688,False,False,-7.48737397,-1.8718434925,-3.37679115,-0.8441977875,-1.8718434925,-0.8441977875,-0.0,-0.0,0.060444840000000055,0.0,False,3.5851717,6.2011204,19.861582,90.0,90.0,90.0,441.56430708888297,
0.0,2dm-5979,2dm-3447,mp-158,bottom-up,N2,N2,A,N,1,mp-158_sub_round2highcri2_unary-relax,53,Pmna,N,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.0,,,False,True,-29.09701107,-7.2742527675,-28.07668329,-7.0191708225,-7.2742527675,-7.0191708225,-7e-07,-7e-07,-0.01695481249999986,8.881784197001252e-16,False,2.17794719,3.2717692,22.423865,90.0,90.0,90.0,159.7866437923744,
0.0,2dm-5980,2dm-3058,mp-1008498,bottom-up,Be,Be1,A,Be,1,mp-1008498_sub_round2highcri2_unary-relax,123,P4/mmm,Be,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,True,-5.18461072,-2.59230536,-3.82677942,-1.91338971,-2.59230536,-1.91338971,-0.0,-0.0,1.022475685,1.150305075,False,2.8020331002592553,2.8020332115184603,20.0,90.0,90.0,89.98682637056662,157.02779198339715,
1.9918999999999998,2dm-5981,2dm-3020,mp-1094075,bottom-up,N2,N2,A,N,1,mp-1094075_sub_round2highcri2_unary-relax,6,Pm,N,6,Pm,m,monoclinic,spglib,P -2y,1.9918999999999998,-3.5555,-5.5474,False,False,-74.41871141,-7.441871141,-71.71202331,-7.171202331000001,-7.441871141,-7.171202331000001,0.0,0.0,-0.6743376379999999,0.0,False,3.9422049213619106,6.574889301766121,23.456171,90.0,90.0,100.37468473720843,598.0339746438847,
0.00010000000000021103,2dm-5982,2dm-3993,mp-48,bottom-up,Si,Si1,A,Si,1,mp-48_sub_round2highcri2_unary-relax,191,P6/mmm,Si,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.00010000000000021103,-3.2247,-3.2248,True,False,-9.53007309,-4.765036545,-9.07867112,-4.53933556,-4.765036545,-4.53933556,0.0,0.0,0.13975867250000018,0.660329945,False,3.916020380645271,3.915983683236087,23.996075,90.0,90.0,119.99824148495613,318.6870049764044,
0.0,2dm-5983,2dm-3103,mp-1055985,bottom-up,Tl,Tl1,A,Tl,1,mp-1055985_sub_round2highcri2_unary-relax,191,P6/mmm,Tl,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-1.99235921,-1.99235921,0.19593178,0.19593178,-1.99235921,0.19593178,0.0022306,0.0022306,,0.37484854499999987,False,3.2922091839946357,3.292039317369017,20.0,90.0,90.0,120.00731525918991,187.7072490099302,
0.0,2dm-5984,2dm-3365,mp-1078637,bottom-up,P,P1,A,P,1,mp-1078637_sub_round2highcri2_unary-relax,55,Pbam,P,55,Pbam,mmm,orthorhombic,spglib,-P 2 2ab,0.0,,,False,True,-40.06270966,-5.0078387075,-39.90454993,-4.98806874125,-5.0078387075,-4.98806874125,-3e-07,-3e-07,0.11996856124999944,0.39734272440476115,False,4.365181794130643,7.433717537045119,24.520602,90.0,90.0,90.00498703072326,795.6819693289694,
0.0,2dm-5985,2dm-4275,mp-567409,bottom-up,N2,N2,A,N,1,mp-567409_sub_round2highcri2_unary-relax,11,P2_1/m,N,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,True,-29.08558048,-7.27139512,-28.05087894,-7.012719735,-7.27139512,-7.012719735,2e-07,2e-07,1.0936983825000004,8.881784197001252e-16,False,2.1814432888560353,3.241969014033374,23.344567,90.0,90.0,89.88018705491882,165.09642157612967,
0.0,2dm-5986,2dm-3993,mp-48,bottom-up,Sn,Sn1,A,Sn,1,mp-48_sub_round2highcri2_unary-relax,191,P6/mmm,Sn,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,True,-6.83110197,-3.415550985,-2.12450224,-1.06225112,-3.415550985,-1.06225112,0.0081285,0.0081285,0.6997431350000001,0.5938464600000004,False,4.782450265432114,4.794708123732308,19.996729,90.0,90.0,119.97206218337479,397.213887064327,
0.0,2dm-5987,lt-2,lt-2,from-literature,Fe3GeTe2,Fe3 Ge1 Te2,AB2C3,Fe-Ge-Te,3,lt-2_from-literature-relax,187,P-6m2,Fe|Ge|Te,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-37.02564725,-6.170941208333333,-24.87903582,-4.14650597,-6.170941208333333,-4.14650597,6.4234046,6.4234046,0.05984807000000014,0.014512552916667865,False,4.04538102,4.045382102765062,25.219689,90.0,90.0,120.00000733683325,357.4286061915634,https://doi.org/10.1038/s41586-018-0626-9
0.022399999999999753,2dm-5988,lt-1,lt-1,from-literature,Si2BN,B1 N1 Si2,ABC2,B-N-Si,3,lt-1_from-literature-relax,65,Cmmm,B|N|Si,65,Cmmm,mmm,orthorhombic,spglib,-C 2 2,0.022399999999999753,-2.8056,-2.828,False,,-50.31077317,-6.28884664625,-49.21062542,-6.1513281775,-6.28884664625,-6.1513281775,1e-07,1e-07,,0.8176449825000001,False,6.368559000194085,6.456246496860532,20.0,90.0,90.0,119.5508610486717,715.3683283188761,10.1103/PhysRevB.93.081413
0.0,2dm-5989,2dm-5476,mvc-6392,bottom-up,MoCl5,Cl5 Mo1,AB5,Cl-Mo,2,mvc-6392_sub_round2highcri2-relax,51,Pmma,Cl|Mo,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,,,-39.36319902,-3.280266585,,-3.280266585,0.0491085,0.0491085,,,False,3.208479617159923,16.55939651021295,23.526092,90.0,90.0,90.01611845732535,1249.9526563079742,
0.2820999999999998,2dm-5990,2dm-3352,mp-1071032,bottom-up,PbSe2,Pb1 Se2,AB2,Pb-Se,2,mp-1071032_sub_round2highcri2_new-relax,115,P-4m2,Pb|Se,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.2820999999999998,-3.2242,-3.5063,False,,-10.6401166,-3.5467055333333337,-7.84444086,-2.61481362,-3.5467055333333337,-2.61481362,0.0,0.0,,0.39343295713541604,False,4.06559936,4.06559936,22.855457,90.0,90.0,90.0,377.7800921539781,
0.0,2dm-5991,2dm-3014,mp-1066821,bottom-up,SeN,N1 Se1,AB,N-Se,2,mp-1066821_sub_round2highcri2_new-relax,129,P4/nmm,N|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,,-18.83016826,-4.707542065,-17.720144,-4.430036,-4.707542065,-4.430036,-1e-07,-1e-07,,1.0134437345131246,False,3.92011983,3.92011983,21.297207,90.0,90.0,90.0,327.2814099780396,
0.2519,2dm-5992,2dm-3277,mp-1017539,bottom-up,HgO,Hg1 O1,AB,Hg-O,2,mp-1017539_sub_round2highcri2_new-relax,187,P-6m2,Hg|O,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.2519,-4.4885,-4.7404,False,,-5.39402235,-2.697011175,-2.90308464,-1.45154232,-2.697011175,-1.45154232,0.0,0.0,,0.21810226375000008,False,3.76906678,3.7690664941769674,20.634921,90.0,90.0,120.00000250856546,253.86396739670602,
0.0,2dm-5993,2dm-3281,mp-1064405,bottom-up,ZnAs,As1 Zn1,AB,As-Zn,2,mp-1064405_sub_round2highcri2_new-relax,38,Amm2,As|Zn,38,Amm2,mm2,orthorhombic,spglib,A 2 -2,0.0,,,False,,-5.09278383,-2.546391915,-2.21949045,-1.109745225,-2.546391915,-1.109745225,0.8057027,0.8057027,,0.565547012890625,False,4.207552006409949,4.207552084736565,20.274504,90.0,90.0,122.72381655196618,301.96246898896715,
0.0,2dm-5994,2dm-3386,mp-1018127,bottom-up,TbAs2,As2 Tb1,AB2,As-Tb,2,mp-1018127_sub_round2highcri2_new-relax,21,C222,As|Tb,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-14.01755359,-4.672517863333334,-11.70386263,-3.9012875433333334,-4.672517863333334,-3.9012875433333334,-5.8e-06,-5.8e-06,,1.001036655,False,3.16659607,3.361181229693534,24.923409,90.0,90.0,118.10273895570762,233.99792466304666,
0.0,2dm-5995,2dm-3137,mp-1068510,bottom-up,Al2Te3,Al2 Te3,A2B3,Al-Te,2,mp-1068510_sub_round2highcri2_new-relax,164,P-3m1,Al|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-18.64692924,-3.7293858479999997,-16.45530743,-3.2910614860000003,-3.7293858479999997,-3.2910614860000003,-4e-06,-4e-06,,0.10494413300000005,False,4.02659155,4.026591699311552,26.980377,90.0,90.0,59.999994812794974,378.8382262562824,
0.0,2dm-5997,2dm-3101,mp-1077788,bottom-up,GaNi2,Ga1 Ni2,AB2,Ga-Ni,2,mp-1077788_sub_round2highcri2_new-relax,187,P-6m2,Ga|Ni,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-13.54598024,-4.515326746666667,-4.57101059,-1.5236701966666668,-4.515326746666667,-1.5236701966666668,0.0001862,0.0001862,,0.6954375766666656,False,2.679351510363749,2.6793519670445005,22.780419,90.0,90.0,119.97574699391492,141.6634732631647,
0.0,2dm-5998,2dm-3308,mp-1025100,bottom-up,ScSn5,Sc1 Sn5,AB5,Sc-Sn,2,mp-1025100_sub_round2highcri2_new-relax,47,Pmmm,Sc|Sn,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-26.30840277,-4.384733795,-12.73029735,-2.121716225,-4.384733795,-2.121716225,-0.0006158,-0.0006158,,0.24518194000000015,False,3.27020544,6.14401591,23.460598,90.0,90.0,90.0,471.3748922917907,
1.3437999999999999,2dm-5999,2dm-3242,mp-1021511,bottom-up,ZnTe,Te1 Zn1,AB,Te-Zn,2,mp-1021511_sub_round2highcri2_new-relax,156,P3m1,Te|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.3437999999999999,-2.952,-4.2958,False,,-4.85092181,-2.425460905,-1.76662206,-0.88331103,-2.425460905,-0.88331103,0.0,0.0,,0.2502630250000002,False,4.42324742,4.4232471403223155,20.16693,90.0,90.0,120.00000209159995,341.7061943734856,
0.0,2dm-6000,2dm-3023,mp-1070580,bottom-up,Al3Os2,Al3 Os2,A2B3,Al-Os,2,mp-1070580_sub_round2highcri2_new-relax,123,P4/mmm,Al|Os,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-34.29109565,-6.85821913,-28.42339723,-5.684679446,-6.85821913,-5.684679446,7e-07,7e-07,,0.3849651464999999,False,3.07173875,3.07173875,25.544133,90.0,90.0,90.0,241.02368358613805,
0.0,2dm-6001,2dm-3055,mp-1038761,bottom-up,CaBi,Bi1 Ca1,AB,Bi-Ca,2,mp-1038761_sub_round2highcri2_new-relax,25,Pmm2,Bi|Ca,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,,,-8.39103777,-1.398506295,,-1.398506295,0.1164416,0.1164416,,,False,3.59161976,5.89820206,27.11141,90.0,90.0,90.0,574.3307952906283,
0.0,2dm-6002,2dm-3055,mp-1038761,bottom-up,SrBi,Bi1 Sr1,AB,Bi-Sr,2,mp-1038761_sub_round2highcri2_new-relax,25,Pmm2,Bi|Sr,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-17.47077408,-2.9117956800000004,-7.81571159,-1.3026185983333334,-2.9117956800000004,-1.3026185983333334,0.2479345,0.2479345,,0.7030737961538458,False,3.76096679,6.20788596,27.11141,90.0,90.0,90.0,632.9877911681332,
2.5839,2dm-6003,2dm-3242,mp-1021511,bottom-up,ZnS,S1 Zn1,AB,S-Zn,2,mp-1021511_sub_round2highcri2_new-relax,156,P3m1,S|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",2.5839,-2.4154,-4.9993,True,,-6.55268882,-3.27634441,-3.91503055,-1.957515275,-3.27634441,-1.957515275,-0.0,-0.0,,0.2325816249999999,False,3.88045992,3.8804597302648074,20.16693,90.0,90.0,120.00000161743456,262.9885244881824,
0.0,2dm-6004,2dm-3006,mp-1018158,bottom-up,DyAs2,As2 Dy1,AB2,As-Dy,2,mp-1018158_sub_round2highcri2_new-relax,21,C222,As|Dy,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-14.02704428,-4.675681426666666,-11.69205748,-3.8973524933333334,-4.675681426666666,-3.8973524933333334,5.3e-06,5.3e-06,,0.9852655283333336,False,3.1538671100000006,3.343122850621641,24.915313,90.0,90.0,118.14435674875331,231.63993346125886,
0.0,2dm-6005,2dm-3168,mp-1071768,bottom-up,TbSn2,Sn2 Tb1,AB2,Sn-Tb,2,mp-1071768_sub_round2highcri2_new-relax,123,P4/mmm,Sn|Tb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-12.79173668,-4.263912226666666,-6.2996816,-2.0998938666666667,-4.263912226666666,-2.0998938666666667,1.2e-06,1.2e-06,,0.557182861666667,False,3.78315751,3.78315751,22.621078,90.0,90.0,90.0,323.7592191011615,
0.0,2dm-6006,2dm-3101,mp-1077788,bottom-up,Ni2B,B1 Ni2,AB2,B-Ni,2,mp-1077788_sub_round2highcri2_new-relax,187,P-6m2,B|Ni,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-17.39033261,-5.796777536666667,-10.82098262,-3.6069942066666667,-5.796777536666667,-3.6069942066666667,1.7e-06,1.7e-06,,0.575486783333333,False,2.524400341426721,2.5244007319736945,22.780419,90.0,90.0,119.98853871341097,125.73581839873587,
0.0,2dm-6007,2dm-3420,mp-1018112,bottom-up,YAs2,As2 Y1,AB2,As-Y,2,mp-1018112_sub_round2highcri2_new-relax,21,C222,As|Y,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,,,-13.79257323,-4.59752441,,-4.59752441,2.3e-06,2.3e-06,,,False,3.20812665,3.4956794651265617,24.904261,90.0,90.0,117.31423116538095,248.15087195813845,
0.0,2dm-6008,2dm-3137,mp-1068510,bottom-up,Tl2Se3,Se3 Tl2,A2B3,Se-Tl,2,mp-1068510_sub_round2highcri2_new-relax,164,P-3m1,Se|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-15.50088557,-3.100177114,-10.66504554,-2.133009108,-3.100177114,-2.133009108,-0.0086753,-0.0086753,,0.16148859628125,False,4.10852609,4.108526255298046,26.980377,90.0,90.0,59.999994583441,394.412561023657,
0.0,2dm-6009,2dm-3386,mp-1018127,bottom-up,TbP2,P2 Tb1,AB2,P-Tb,2,mp-1018127_sub_round2highcri2_new-relax,21,C222,P|Tb,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-14.52085181,-4.840283936666666,-12.8535409,-4.284513633333334,-4.840283936666666,-4.284513633333334,0.0,0.0,,1.383023610634921,False,3.12638862,3.4922617028748935,24.923409,90.0,90.0,116.5908700068776,243.33482839416322,
0.0,2dm-6010,2dm-3372,mp-1018648,bottom-up,CuN2,Cu1 N2,AB2,Cu-N,2,mp-1018648_sub_round2highcri2_new-relax,47,Pmmm,Cu|N,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-19.20517727,-6.401725756666667,-15.28569449,-5.095231496666666,-6.401725756666667,-5.095231496666666,2e-06,2e-06,,0.2663531250799993,False,2.82016105,4.68474265,20.816747,90.0,90.0,90.0,275.02521483810835,
0.0,2dm-6011,2dm-3023,mp-1070580,bottom-up,In3Os2,In3 Os2,A2B3,In-Os,2,mp-1070580_sub_round2highcri2_new-relax,123,P4/mmm,In|Os,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-27.34551717,-5.469103434,-16.13021489,-3.226042978,-5.469103434,-3.226042978,-4.75e-05,-4.75e-05,,0.6537384100000008,False,3.26589022,3.26589022,25.544133,90.0,90.0,90.0,272.45471698789464,
0.01330000000000009,2dm-6012,2dm-3501,mp-1074652,bottom-up,Sr2Si,Si1 Sr2,AB2,Si-Sr,2,mp-1074652_sub_round2highcri2_new-relax,129,P4/nmm,Si|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.01330000000000009,-1.3135,-1.3268,True,,-30.45709627,-2.5380913558333336,-18.60376227,-1.5503135225,-2.5380913558333336,-1.5503135225,-0.0,-0.0,,0.7613901033333335,False,8.567168208641485,8.570928978119964,28.824571,90.0,90.0,89.99108049730823,2116.5475877287777,
0.0,2dm-6013,,mp-1060143,bottom-up,BaU,Ba1 U1,AB,Ba-U,2,mp-1060143_sub_round2highcri2_new-relax,156,P3m1,Ba|U,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,,-10.18808517,-5.094042585,-6.95311817,-3.476559085,-5.094042585,-3.476559085,3.1441006,3.1441006,,1.5184060499999994,False,3.33068613,3.3306864473989823,23.108247,90.0,90.0,60.00000325166334,222.00620107717785,
0.0,2dm-6014,2dm-3031,mp-1077889,bottom-up,RhC2,C2 Rh1,AB2,C-Rh,2,mp-1077889_sub_round2highcri2_new-static,12,C2/m,C|Rh,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-42.77516961,-7.129194935,-38.47878463,-6.413130771666666,-7.129194935,-6.413130771666666,-4e-06,-4e-06,,1.4726212566666659,False,2.786437,3.6435462145909443,24.321311,90.0,90.0,67.51883698370733,228.1576066804444,
0.12640000000000007,2dm-6015,2dm-3115,mp-1016240,bottom-up,Sr3Ge,Ge1 Sr3,AB3,Ge-Sr,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Ge|Sr,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.12640000000000007,-0.879,-1.0054,False,,-9.29612375,-2.3240309375,-2.62278689,-0.6556967225,-2.3240309375,-0.6556967225,5.04e-05,5.04e-05,,0.49853201500000033,False,5.08012333,5.07307946,22.353476,90.0,90.0,90.0,576.0908623128223,
2.7224,2dm-6016,2dm-3088,mp-1078644,bottom-up,GeO,Ge1 O1,AB,Ge-O,2,mp-1078644_sub_round2highcri2_new-relax,12,C2/m,Ge|O,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.7224,-1.1772,-3.8996,False,,-23.12742963,-5.7818574075,-17.5192046,-4.37980115,-5.7818574075,-4.37980115,0.0,0.0,,0.21660850124999964,False,3.2965027599362964,3.2965033987313657,22.789061,90.0,90.0,93.53806412947146,247.17517844696118,
0.0,2dm-6017,2dm-3127,mp-1065860,bottom-up,BiTe,Bi1 Te1,AB,Bi-Te,2,mp-1065860_sub_round2highcri2_new-relax,11,P2_1/m,Bi|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,,-14.1429357,-3.535733925,-9.49508253,-2.3737706325,-3.535733925,-2.3737706325,-1e-07,-1e-07,,0.1777202891666665,False,4.607542707441501,4.916592904318608,22.849215,90.0,90.0,90.5207043247879,517.5913011420382,
0.0,2dm-6018,2dm-3276,mp-1025459,bottom-up,TiTe3,Te3 Ti1,AB3,Te-Ti,2,mp-1025459_sub_round2highcri2_new-relax,11,P2_1/m,Te|Ti,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,,-38.58451183,-4.82306397875,-32.13743473,-4.01717934125,-4.82306397875,-4.01717934125,-2.22e-05,-2.22e-05,,0.0299111712500002,False,3.75556613,5.95449649,26.856246,90.0,90.0,90.0,600.5729445617834,
0.0,2dm-6019,2dm-3023,mp-1070580,bottom-up,Ga3Ru2,Ga3 Ru2,A2B3,Ga-Ru,2,mp-1070580_sub_round2highcri2_new-relax,123,P4/mmm,Ga|Ru,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-28.10827106,-5.621654212,-16.0984935,-3.2196987,-5.621654212,-3.2196987,3.7e-06,3.7e-06,,0.2801620740000006,False,3.0809275,3.0809275,25.544133,90.0,90.0,90.0,242.46782911518224,
0.0,2dm-6020,2dm-3266,mp-1078508,bottom-up,HoS3,Ho1 S3,AB3,Ho-S,2,mp-1078508_sub_round2highcri2_new-relax,129,P4/nmm,Ho|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,,-43.0693352,-5.3836669,-39.90887717,-4.98860964625,-5.3836669,-4.98860964625,-4e-06,-4e-06,,0,False,3.67817337,3.67817337,29.088529,90.0,90.0,90.0,393.53752609492875,
0.0,2dm-6021,2dm-3196,mp-1025400,bottom-up,YbI3,I3 Yb1,AB3,I-Yb,2,mp-1025400_sub_round2highcri2_new-relax,59,Pmmn,I|Yb,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-20.80321265,-2.60040158125,-15.3595694,-1.919946175,-2.60040158125,-1.919946175,0.0,0.0,,0.1730387387500003,False,4.2312222,9.52399742,23.788895,90.0,90.0,90.0,958.6484427785152,
0.0,2dm-6023,2dm-3305,mp-1077156,bottom-up,NdPb5,Nd1 Pb5,AB5,Nd-Pb,2,mp-1077156_sub_round2highcri2_new-relax,47,Pmmm,Nd|Pb,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-22.71914666,-3.786524443333333,-10.41319934,-1.7355332233333334,-3.786524443333333,-1.7355332233333334,-2.7e-06,-2.7e-06,,0.3441103316666676,False,4.38503234,7.04708323,23.414028,90.0,90.0,90.0,723.5329849469741,
0.0,2dm-6024,2dm-3263,mp-1017565,bottom-up,Ga2Se3,Ga2 Se3,A2B3,Ga-Se,2,mp-1017565_sub_round2highcri2_new-relax,164,P-3m1,Ga|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-18.65842802,-3.731685604,-13.02850317,-2.605700634,-3.731685604,-2.605700634,-3.6e-06,-3.6e-06,,0.15973935000000017,False,3.74879584,3.7487952935021096,26.456756,90.0,90.0,120.00000482235059,321.9961788619444,
0.0,2dm-6025,2dm-3272,mp-1021323,bottom-up,KC12,C12 K1,AB12,C-K,2,mp-1021323_sub_round2highcri2_new-relax,191,P6/mmm,C|K,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,,-111.92772979,-8.60982536846154,-111.05025226,-8.542327096923076,-8.60982536846154,-8.542327096923076,0.0001318,0.0001318,,0.01167993846153692,False,4.2923148,4.292315401941104,23.785746,90.0,90.0,120.00000291359945,379.5164354346015,
0.0,2dm-6026,2dm-3420,mp-1018112,bottom-up,YP2,P2 Y1,AB2,P-Y,2,mp-1018112_sub_round2highcri2_new-relax,21,C222,P|Y,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-16.41675736,-5.472252453333333,-14.93799443,-4.979331476666666,-5.472252453333333,-4.979331476666666,3.4e-06,3.4e-06,,1.3738393579166672,False,3.14269614,3.477225890151066,24.904261,90.0,90.0,116.86546104233196,242.77722371003892,
0.0,2dm-6027,2dm-3272,mp-1021323,bottom-up,NaC12,C12 Na1,AB12,C-Na,2,mp-1021323_sub_round2highcri2_new-relax,191,P6/mmm,C|Na,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,,-111.79861162,-8.599893201538462,-110.4974385,-8.499802961538462,-8.599893201538462,-8.499802961538462,1.36e-05,1.36e-05,,0.015741823461537408,False,4.30140853,4.301409142066322,23.785746,90.0,90.0,120.00000290647672,381.1262323796761,
1.4874,2dm-6028,2dm-3352,mp-1071032,bottom-up,SnS2,S2 Sn1,AB2,S-Sn,2,mp-1071032_sub_round2highcri2_new-relax,115,P-4m2,S|Sn,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,1.4874,-2.3377,-3.8251,False,,-13.14184472,-4.380614906666667,-10.67281776,-3.55760592,-4.380614906666667,-3.55760592,-0.0,-0.0,,0.08716425999999977,False,3.75894804,3.75894804,22.855457,90.0,90.0,90.0,322.9405306158784,
0.03689999999999993,2dm-6029,2dm-3276,mp-1025459,bottom-up,TiSe3,Se3 Ti1,AB3,Se-Ti,2,mp-1025459_sub_round2highcri2_new-relax,59,Pmmn,Se|Ti,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.03689999999999993,-1.806,-1.8429,True,,-43.27368565,-5.40921070625,-38.07989537,-4.75998692125,-5.40921070625,-4.75998692125,2e-07,2e-07,,0.017632001601563196,False,3.56203249,5.35048635,26.856246,90.0,90.0,90.0,511.8426169540657,
0.0,2dm-6030,2dm-3101,mp-1077788,bottom-up,AlNi2,Al1 Ni2,AB2,Al-Ni,2,mp-1077788_sub_round2highcri2_new-relax,187,P-6m2,Al|Ni,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-14.81188912,-4.937296373333333,-7.77957036,-2.59319012,-4.937296373333333,-2.59319012,9.2e-06,9.2e-06,,0.6889352875000005,False,2.6481742208057457,2.6481746731775893,22.780419,90.0,90.0,119.98798695969006,138.36876985221846,
1.2342000000000002,2dm-6031,2dm-3263,mp-1017565,bottom-up,In2S3,In2 S3,A2B3,In-S,2,mp-1017565_sub_round2highcri2_new-relax,164,P-3m1,In|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.2342000000000002,-1.9079,-3.1421,False,,-20.42859439,-4.085718878,-15.84843049,-3.169686098,-4.085718878,-3.169686098,-0.0,-0.0,,0.037009409750000444,False,3.83196709,3.8319664980550425,26.456756,90.0,90.0,120.00000519633443,336.442363363572,
0.3969000000000005,2dm-6032,2dm-3788,mp-1077369,bottom-up,KC2,C2 K1,AB2,C-K,2,mp-1077369_sub_round2highcri2_new-relax,129,P4/nmm,C|K,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.3969000000000005,-4.5683,-4.9652,True,,-31.23177271,-5.205295451666667,-28.92162713,-4.820271188333334,-5.205295451666667,-4.820271188333334,2.0007258,2.0007258,,1.3364119074999996,False,4.28817222,4.28817222,24.906801,90.0,90.0,90.0,457.99674226179724,
0.17110000000000003,2dm-6033,2dm-3115,mp-1016240,bottom-up,Sr3Sn,Sn1 Sr3,AB3,Sn-Sr,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Sn|Sr,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.17110000000000003,-0.7399,-0.911,False,,-9.05400761,-2.2635019025,-2.47289236,-0.61822309,-2.2635019025,-0.61822309,4.75e-05,4.75e-05,,0.47187444812500035,False,5.22036316,5.22124759,22.353476,90.0,90.0,90.0,609.2844161630541,
0.0,2dm-6034,2dm-3262,mp-1039263,bottom-up,SrBi2,Bi2 Sr1,AB2,Bi-Sr,2,mp-1039263_sub_round2highcri2_new-relax,12,C2/m,Bi|Sr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-20.26520028,-3.3775333799999996,-10.23754728,-1.70625788,-3.3775333799999996,-1.70625788,2.25e-05,2.25e-05,,0.36055809277777806,False,3.5771827400000005,7.549623013932999,24.980012,90.0,90.0,76.29567792712275,655.4141456382854,
0.0,2dm-6035,2dm-3101,mp-1077788,bottom-up,TlPt2,Pt2 Tl1,AB2,Pt-Tl,2,mp-1077788_sub_round2highcri2_new-relax,187,P-6m2,Pt|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-12.47538476,-4.158461586666667,-7.17942359,-2.3931411966666665,-4.158461586666667,-2.3931411966666665,-0.0,-0.0,,0.760900391249999,False,2.8623803032765336,2.862380667541966,22.780419,90.0,90.0,119.9665997152043,161.69371284802872,
0.0,2dm-6036,2dm-3262,mp-1039263,bottom-up,CaBi2,Bi2 Ca1,AB2,Bi-Ca,2,mp-1039263_sub_round2highcri2_new-relax,12,C2/m,Bi|Ca,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-21.24221861,-3.540369768333333,-10.72193695,-1.7869894916666667,-3.540369768333333,-1.7869894916666667,-1.16e-05,-1.16e-05,,0.2585005483333336,False,3.48495202,7.045529717000804,24.980012,90.0,90.0,75.68122009513642,594.2888954236593,
0.0,2dm-6037,2dm-3115,mp-1016240,bottom-up,Mg3Sn,Mg3 Sn1,AB3,Mg-Sn,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Mg|Sn,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-7.74898326,-1.937245815,0.22419473,0.0560486825,-1.937245815,0.0560486825,1e-06,1e-06,,0.40705285749999986,False,4.28033775,4.26903229,22.353476,90.0,90.0,90.0,408.4628330948629,
0.0,2dm-6038,2dm-3134,mp-1039345,bottom-up,CeBe2,Be2 Ce1,AB2,Be-Ce,2,mp-1039345_sub_round2highcri2_new-relax,51,Pmma,Be|Ce,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-21.99119058,-3.6651984300000002,-15.75364865,-2.6256081083333336,-3.6651984300000002,-2.6256081083333336,-0.0027261,-0.0027261,,0.9101780130769228,False,2.7618778,4.15308613,27.931777,90.0,90.0,90.0,320.38631935551643,
0.0,2dm-6039,2dm-3270,mp-1018120,bottom-up,TmBi2,Bi2 Tm1,AB2,Bi-Tm,2,mp-1018120_sub_round2highcri2_new-relax,21,C222,Bi|Tm,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-12.78415905,-4.2613863499999995,-7.15760884,-2.3858696133333335,-4.2613863499999995,-2.3858696133333335,5.2e-06,5.2e-06,,0.3437898750000006,False,3.42883493,3.5402495001271563,24.898708,90.0,90.0,118.96430152864538,264.4395436481059,
0.0,2dm-6040,2dm-3132,mp-1025537,bottom-up,TmS3,S3 Tm1,AB3,S-Tm,2,mp-1025537_sub_round2highcri2_new-relax,51,Pmma,S|Tm,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-40.24317165,-5.03039645625,-36.71714964,-4.589643705,-5.03039645625,-4.589643705,-6.4e-06,-6.4e-06,,0.24433784398437552,False,3.56022429,3.58281649,30.381957,90.0,90.0,90.0,387.5410111096402,
0.0,2dm-6041,2dm-3213,mp-1038862,bottom-up,BaSr,Ba1 Sr1,AB,Ba-Sr,2,mp-1038862_sub_round2highcri2_new-relax,156,P3m1,Ba|Sr,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,,-10.02141438,-1.67023573,-1.69428468,-0.28238078,-1.67023573,-0.28238078,0.0755598,0.0755598,,0.13504361500000006,False,4.28952519,4.289525607770642,34.509042,90.0,90.0,119.99999670114136,549.8978688864668,
0.07830000000000004,2dm-6042,2dm-3262,mp-1039263,bottom-up,CaN2,Ca1 N2,AB2,Ca-N,2,mp-1039263_sub_round2highcri2_new-relax,8,Cm,Ca|N,8,Cm,m,monoclinic,spglib,C -2y,0.07830000000000004,-1.2952,-1.3735,False,,-37.39733498,-6.232889163333333,-33.46485481,-5.577475801666666,-6.232889163333333,-5.577475801666666,-7.5e-06,-7.5e-06,,0.4933696566666681,False,4.642307083031765,6.032050194641219,24.980012,90.0,90.0,67.10735267385088,644.4096589776474,
0.0,2dm-6043,2dm-3819,mp-1077369,bottom-up,LiSn2,Li1 Sn2,AB2,Li-Sn,2,mp-1077369_sub_round2highcri2_new-relax,99,P4mm,Li|Sn,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-8.60345212,-2.867817373333333,-3.32097805,-1.1069926833333332,-2.867817373333333,-1.1069926833333332,-0.0002005,-0.0002005,,0.6591902361111113,False,2.96179817,2.96179817,24.320905,90.0,90.0,90.0,213.3490199683111,
0.0,2dm-6044,2dm-3420,mp-1018112,bottom-up,ScP2,P2 Sc1,AB2,P-Sc,2,mp-1018112_sub_round2highcri2_new-relax,21,C222,P|Sc,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-16.93485925,-5.644953083333333,-14.97598953,-4.99199651,-5.644953083333333,-4.99199651,-6.2e-06,-6.2e-06,,1.065381917301587,False,2.85090851,3.224284885933281,24.904261,90.0,90.0,116.23790497993052,205.33660192441178,
0.0,2dm-6045,2dm-3055,mp-1038761,bottom-up,CaN,Ca1 N1,AB,Ca-N,2,mp-1038761_sub_round2highcri2_new-relax,25,Pmm2,Ca|N,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-28.26722156,-4.711203593333333,-23.60041089,-3.933401815,-4.711203593333333,-3.933401815,2.9649633,2.9649633,,1.1403287002604179,False,3.35203545,3.54212081,27.11141,90.0,90.0,90.0,321.9022981002144,
1.9101999999999997,2dm-6046,2dm-3079,mp-1019086,bottom-up,SiP2,P2 Si1,AB2,P-Si,2,mp-1019086_sub_round2highcri2_new-relax,113,P-42_1m,P|Si,113,P-42_1m,-42m,tetragonal,spglib,P -4 2ab,1.9101999999999997,-1.4123,-3.3225,False,,-32.96359001,-5.493931668333333,-32.43122842,-5.405204736666666,-5.493931668333333,-5.405204736666666,-0.0,-0.0,,0.04768886583333476,False,4.8504049,4.8504049,21.526957,90.0,90.0,90.0,506.45239733114187,
1.8295,2dm-6047,2dm-3242,mp-1021511,bottom-up,ZnSe,Se1 Zn1,AB,Se-Zn,2,mp-1021511_sub_round2highcri2_new-relax,156,P3m1,Se|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",1.8295,-3.1267,-4.9562,True,,-5.69231346,-2.84615673,-2.80481243,-1.402406215,-2.84615673,-1.402406215,0.0,0.0,,0.24642630499999996,False,4.09214168,4.0921414628310275,20.16693,90.0,90.0,120.0000017555336,292.4635283339399,
0.0,2dm-6048,2dm-3055,mp-1038761,bottom-up,BaN,Ba1 N1,AB,Ba-N,2,mp-1038761_sub_round2highcri2_new-relax,25,Pmm2,Ba|N,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-26.8076997,-4.46794995,-23.10031836,-3.85005306,-4.46794995,-3.85005306,3.2063104,3.2063104,,1.1154085024999993,False,3.88810635,3.88190588,27.11141,90.0,90.0,90.0,409.1996387774455,
0.0,2dm-6049,2dm-3305,mp-1077156,bottom-up,NdC5,C5 Nd1,AB5,C-Nd,2,mp-1077156_sub_round2highcri2_new-relax,47,Pmmm,C|Nd,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-39.89197475,-6.648662458333334,-39.18262762,-6.530437936666666,-6.648662458333334,-6.530437936666666,-3.2e-06,-3.2e-06,,1.9024103964583325,False,3.17113064,4.98514872,23.414028,90.0,90.0,90.0,370.14201616173455,
0.12359999999999971,2dm-6050,2dm-3240,mp-1023900,bottom-up,SnS,S1 Sn1,AB,S-Sn,2,mp-1023900_sub_round2highcri2_new-relax,53,Pmna,S|Sn,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.12359999999999971,-2.648,-2.7716,True,,-34.24089645,-4.28011205625,-24.64314209,-3.08039276125,-4.28011205625,-3.08039276125,-0.0,-0.0,,0.23237544125000031,False,4.88031475,7.45356291,24.071701,90.0,90.0,90.0,875.6257686659525,
0.3625999999999998,2dm-6052,2dm-3323,mp-1064272,bottom-up,KN3,K1 N3,AB3,K-N,2,mp-1064272_sub_round2highcri2_new-relax,10,P2/m,K|N,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.3625999999999998,-1.9789,-2.3415,False,,,,-20.4749174,-5.11872935,,-5.11872935,1.9949811,1.9949811,,,False,5.53036874570246,7.000313881361167,20.0,90.0,90.0,116.76821557657667,691.3105672727091,
0.09489999999999998,2dm-6053,2dm-3240,mp-1023900,bottom-up,SiTe,Si1 Te1,AB,Si-Te,2,mp-1023900_sub_round2highcri2_new-relax,53,Pmna,Si|Te,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.09489999999999998,-1.0396,-1.1345,True,,-34.19805426,-4.2747567825,-31.62741304,-3.95342663,-4.2747567825,-3.95342663,-3e-07,-3e-07,,0.00913402750000003,False,4.0780957,7.62725786,24.071701,90.0,90.0,90.0,748.7427367568953,
0.0,2dm-6054,2dm-3339,mp-1071473,bottom-up,TbSi5,Si5 Tb1,AB5,Si-Tb,2,mp-1071473_sub_round2highcri2_new-relax,47,Pmmm,Si|Tb,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-29.88200357,-4.980333928333333,-26.7662218,-4.461036966666667,-4.980333928333333,-4.461036966666667,-6e-07,-6e-07,,0.5916084266666672,False,3.31691877,6.28635987,23.326436,90.0,90.0,90.0,486.38756577090487,
0.00649999999999995,2dm-6055,2dm-3241,mp-1078313,bottom-up,P2Pd,P2 Pd1,AB2,P-Pd,2,mp-1078313_sub_round2highcri2_new-relax,157,P31m,P|Pd,157,P31m,3m,trigonal,spglib,P 3 -2,0.00649999999999995,-2.7682,-2.7747,False,,-46.11714951,-5.124127723333333,-39.62612843,-4.402903158888889,-5.124127723333333,-4.402903158888889,-3.8e-06,-3.8e-06,,0.6394045466666665,False,6.17544728,6.172557861769099,23.849595,90.0,90.0,120.01548970561275,787.186106855901,
0.0,2dm-6056,2dm-3358,mp-1072419,bottom-up,SmSn5,Sm1 Sn5,AB5,Sm-Sn,2,mp-1072419_sub_round2highcri2_new-relax,47,Pmmm,Sm|Sn,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-24.56167834,-4.093613056666666,-11.34304336,-1.8905072266666665,-4.093613056666666,-1.8905072266666665,0.000533,0.000533,,0.3531883174999999,False,4.13268851,6.88625309,23.377978,90.0,90.0,90.0,665.3077747639406,
0.0,2dm-6057,2dm-3291,mp-1038788,bottom-up,BaCe,Ba1 Ce1,AB,Ba-Ce,2,mp-1038788_sub_round2highcri2_new-relax,59,Pmmn,Ba|Ce,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-13.75294332,-3.43823583,-7.69074182,-1.922685455,-3.43823583,-1.922685455,0.0043479,0.0043479,,0.4912226150000003,False,3.52694563,4.22923999,25.269087,90.0,90.0,90.0,376.9212698076062,
0.0,2dm-6058,2dm-3023,mp-1070580,bottom-up,Tl3Os2,Os2 Tl3,A2B3,Os-Tl,2,mp-1070580_sub_round2highcri2_new-relax,123,P4/mmm,Os|Tl,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-23.64311349,-4.728622698000001,-13.26089148,-2.6521782959999998,-4.728622698000001,-2.6521782959999998,0.2952929,0.2952929,,1.1796150489999997,False,3.34349632,3.34349632,25.544133,90.0,90.0,90.0,285.5570362462032,
0.0,2dm-6059,2dm-3323,mp-1064272,bottom-up,NaBi3,Bi3 Na1,AB3,Bi-Na,2,mp-1064272_sub_round2highcri2_new-relax,10,P2/m,Bi|Na,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,,-10.91529921,-2.7288248025,-3.21805207,-0.8045130175,-2.7288248025,-0.8045130175,-9e-07,-9e-07,,0.6730021675,False,6.438898610039315,8.734271031855394,20.0,90.0,90.0,117.8667600426061,994.3485934083687,
0.0,2dm-6060,2dm-3819,mp-1077369,bottom-up,RbSn2,Rb1 Sn2,AB2,Rb-Sn,2,mp-1077369_sub_round2highcri2_new-relax,99,P4mm,Rb|Sn,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-6.80809153,-2.269363843333333,-1.04387326,-0.34795775333333334,-2.269363843333333,-0.34795775333333334,0.021313,0.021313,,0.9168318954166672,False,3.17206675,3.17206675,24.320905,90.0,90.0,90.0,244.7171277009564,
0.11870000000000003,2dm-6061,2dm-3115,mp-1016240,bottom-up,Ba3Si,Ba3 Si1,AB3,Ba-Si,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Ba|Si,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.11870000000000003,-0.5432,-0.6619,False,,-10.47366129,-2.6184153225,-6.42088521,-1.6052213025,-2.6184153225,-1.6052213025,-2.12e-05,-2.12e-05,,0.41364315187499967,False,5.11286977,5.11608419,22.353476,90.0,90.0,90.0,584.7193683404622,
0.0,2dm-6062,2dm-3052,mp-1077525,bottom-up,U2Te,Te1 U2,AB2,Te-U,2,mp-1077525_sub_round2highcri2_new-relax,13,P2/c,Te|U,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,,-48.12220938,-8.02036823,-38.86442945,-6.477404908333334,-8.02036823,-6.477404908333334,3.4548988,3.4548988,,0.9066669561111098,False,6.873278420154171,7.219207101175456,20.206464,90.0,90.0,74.82922397198932,967.6952708755682,
0.0,2dm-6063,2dm-3014,mp-1066821,bottom-up,AsS,As1 S1,AB,As-S,2,mp-1066821_sub_round2highcri2_new-relax,129,P4/nmm,As|S,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,,-16.11430307,-4.0285757675,-15.22493428,-3.80623357,-4.0285757675,-3.80623357,3.4e-06,3.4e-06,,0.49884574000000015,False,4.7745211,4.7745211,21.297207,90.0,90.0,90.0,485.492232569059,
0.0,2dm-6064,2dm-3196,mp-1025400,bottom-up,YbF3,F3 Yb1,AB3,F-Yb,2,mp-1025400_sub_round2highcri2_new-relax,59,Pmmn,F|Yb,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-38.06520337,-4.75815042125,-29.47246206,-3.6840577575,-4.75815042125,-3.6840577575,1.9984578,1.9984578,,0.12647597187500015,False,3.41306462,6.41970729,23.788895,90.0,90.0,90.0,521.2355242936648,
0.0,2dm-6065,2dm-3308,mp-1025100,bottom-up,YC5,C5 Y1,AB5,C-Y,2,mp-1025100_sub_round2highcri2_new-relax,47,Pmmm,C|Y,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-41.91723735,-6.986206225,-41.01872214,-6.83645369,-6.986206225,-6.83645369,3e-07,3e-07,,1.906172713229168,False,3.05369869,4.80058715,23.460598,90.0,90.0,90.0,343.921731784141,
0.0,2dm-6066,2dm-3281,mp-1064405,bottom-up,CdP,Cd1 P1,AB,Cd-P,2,mp-1064405_sub_round2highcri2_new-relax,187,P-6m2,Cd|P,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-5.12231733,-2.561158665,-2.59829514,-1.29914757,-2.561158665,-1.29914757,0.8635189,0.8635189,,0.6957001493750004,False,4.353438043140663,4.353438136606648,20.274504,90.0,90.0,120.43417838121483,331.3056729741005,
0.0,2dm-6067,2dm-3265,mp-1071152,bottom-up,BeSi2,Be1 Si2,AB2,Be-Si,2,mp-1071152_sub_round2highcri2_new-relax,12,C2/m,Be|Si,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-25.99962835,-4.333271391666666,-23.53199436,-3.9219990599999996,-4.333271391666666,-3.9219990599999996,1.1e-06,1.1e-06,,0.5311764133333341,False,2.425635,5.3461973917452665,23.148083,90.0,90.0,103.11204767158468,292.3562960772184,
0.0,2dm-6068,2dm-3386,mp-1018127,bottom-up,TbN2,N2 Tb1,AB2,N-Tb,2,mp-1018127_sub_round2highcri2_new-relax,21,C222,N|Tb,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-18.26993453,-6.0899781766666665,-16.14001718,-5.380005726666667,-6.0899781766666665,-5.380005726666667,3.0072749,3.0072749,,1.9886972925400004,False,3.66464381,3.8714820161099746,24.923409,90.0,90.0,118.24787190679807,311.49219604246605,
0.0,2dm-6069,2dm-3143,mp-1066497,bottom-up,OsSe,Os1 Se1,AB,Os-Se,2,mp-1066497_sub_round2highcri2_new-relax,67,Cmme,Os|Se,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,0.0,,,False,,-25.78854576,-6.44713644,-21.03429891,-5.2585747275,-6.44713644,-5.2585747275,0.1779797,0.1779797,,1.0432891362500003,False,3.6014983185803553,3.6014985386799543,23.66238,90.0,90.0,87.36492800923803,306.59525153463835,
0.0,2dm-6070,2dm-3501,mp-1074652,bottom-up,Sr2C,C1 Sr2,AB2,C-Sr,2,mp-1074652_sub_round2highcri2_new-relax,129,P4/nmm,C|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,,-39.50670753,-3.2922256275,-29.33257728,-2.44438144,-3.2922256275,-2.44438144,-0.3641059,-0.3641059,,0.9064917199999996,False,7.057650004401416,7.059196181663443,28.824571,90.0,90.0,90.30434876502105,1436.0583755078505,
0.9111000000000002,2dm-6071,2dm-3364,mp-1025442,bottom-up,CoBr3,Br3 Co1,AB3,Br-Co,2,mp-1025442_sub_round2highcri2_new-relax,162,P-31m,Br|Co,162,P-31m,-3m,trigonal,spglib,-P 3 2,0.9111000000000002,-3.175,-4.0861,False,,-26.82788732,-3.353485915,-21.13635418,-2.6420442725,-3.353485915,-2.6420442725,0.0,0.0,,0,False,6.132633855194739,6.132633977471806,22.978663,90.0,90.0,120.00000461683432,748.4270032685429,
0.13150000000000006,2dm-6072,2dm-3115,mp-1016240,bottom-up,Ca3Si,Ca3 Si1,AB3,Ca-Si,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Ca|Si,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.13150000000000006,-0.9226,-1.0541,False,,-10.73250574,-2.683126435,-5.58005927,-1.3950148175,-2.683126435,-1.3950148175,-0.0,-0.0,,0.5256044593749998,False,4.75392717,4.75928281,22.353476,90.0,90.0,90.0,505.7537397615634,
0.16380000000000017,2dm-6073,2dm-3265,mp-1071152,bottom-up,SrGe2,Ge2 Sr1,AB2,Ge-Sr,2,mp-1071152_sub_round2highcri2_new-relax,12,C2/m,Ge|Sr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.16380000000000017,-2.5019,-2.6657,True,,-22.0087475,-3.668124583333333,-9.69451137,-1.615751895,-3.668124583333333,-1.615751895,-0.0,-0.0,,0.47175041333333434,False,6.30965385,5.287909279027957,23.148083,90.0,90.0,126.62759008517385,619.8205727877672,
0.0,2dm-6074,2dm-3420,mp-1018112,bottom-up,ScAs2,As2 Sc1,AB2,As-Sc,2,mp-1018112_sub_round2highcri2_new-relax,21,C222,As|Sc,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-16.22072115,-5.40690705,-13.62706955,-4.542356516666667,-5.40690705,-4.542356516666667,2.7e-06,2.7e-06,,0.7248643916666664,False,3.03579094,3.2796643576319244,24.904261,90.0,90.0,117.56925107403828,219.8012649395929,
0.0,2dm-6075,2dm-3268,mp-1025395,bottom-up,HoS3,Ho1 S3,AB3,Ho-S,2,mp-1025395_sub_round2highcri2_new-relax,51,Pmma,Ho|S,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-40.52390588,-5.065488235,-37.11257112,-4.63907139,-5.065488235,-4.63907139,1.15e-05,1.15e-05,,0.2534439789843752,False,3.56748345,3.58549709,30.431429,90.0,90.0,90.0,389.25454114222646,
0.0,2dm-6077,2dm-3361,mp-1063118,bottom-up,Ge2O,Ge2 O1,AB2,Ge-O,2,mp-1063118_sub_round2highcri2_new-relax,8,Cm,Ge|O,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,,-15.2149749,-5.0716583,-9.81441046,-3.271470153333333,-5.0716583,-3.271470153333333,7e-07,7e-07,,0.46823437416666636,False,2.9581666200000023,3.0568906439964834,22.806944,90.0,90.0,118.93730538121372,180.48951052520883,
0.0,2dm-6078,2dm-3101,mp-1077788,bottom-up,AlPt2,Al1 Pt2,AB2,Al-Pt,2,mp-1077788_sub_round2highcri2_new-relax,187,P-6m2,Al|Pt,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-17.04147113,-5.6804903766666675,-13.17772911,-4.39257637,-5.6804903766666675,-4.39257637,6e-07,6e-07,,0.4694521533333331,False,2.907802979005318,2.9078035620391245,22.780419,90.0,90.0,119.9409491694728,166.90928394863985,
0.0,2dm-6079,2dm-3080,mp-1025482,bottom-up,DySe3,Dy1 Se3,AB3,Dy-Se,2,mp-1025482_sub_round2highcri2_new-relax,51,Pmma,Dy|Se,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-37.09072045,-4.63634005625,-32.144891,-4.018111375,-4.63634005625,-4.018111375,3.1e-06,3.1e-06,,0.31553998311848996,False,3.81917607,3.84283009,30.585538,90.0,90.0,90.0,448.8869577130485,
0.0,2dm-6081,2dm-3241,mp-1078313,bottom-up,Sb2Pd,Pd1 Sb2,AB2,Pd-Sb,2,mp-1078313_sub_round2highcri2_new-relax,157,P31m,Pd|Sb,157,P31m,3m,trigonal,spglib,P 3 -2,0.0,,,False,,-41.52216014,-4.613573348888888,-31.52513586,-3.502792873333333,-4.613573348888888,-3.502792873333333,0.0213774,0.0213774,,0.208703978611112,False,6.47054894,6.471144941640033,23.849595,90.0,90.0,119.9969579842308,864.8627766189328,
0.0,2dm-6083,2dm-3023,mp-1070580,bottom-up,In3Ru2,In3 Ru2,A2B3,In-Ru,2,mp-1070580_sub_round2highcri2_new-relax,123,P4/mmm,In|Ru,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-25.72261988,-5.144523976,-14.28568961,-2.857137922,-5.144523976,-2.857137922,-1.9e-06,-1.9e-06,,0.32958881749999946,False,3.24578329,3.24578329,25.544133,90.0,90.0,90.0,269.11022969670955,
0.0,2dm-6084,2dm-3127,mp-1065860,bottom-up,AsSe,As1 Se1,AB,As-Se,2,mp-1065860_sub_round2highcri2_new-relax,2,P-1,As|Se,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,,-16.13743299,-4.0343582475,-14.96754207,-3.7418855175,-4.0343582475,-3.7418855175,-2.3e-06,-2.3e-06,,0.14035877249999995,False,4.079464154734654,4.46286269437494,22.849215,90.0,90.0,93.7732567359507,415.09307321019577,
0.0,2dm-6085,2dm-3281,mp-1064405,bottom-up,HgP,Hg1 P1,AB,Hg-P,2,mp-1064405_sub_round2highcri2_new-relax,187,P-6m2,Hg|P,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-4.31611529,-2.158057645,-2.28254484,-1.14127242,-2.158057645,-1.14127242,0.7347507,0.7347507,,0.696378295952381,False,4.306967773972788,4.30696786017258,20.274504,90.0,90.0,120.04515391542759,325.55647616843135,
0.0675,2dm-6086,2dm-3348,mp-1039120,bottom-up,SrCa,Ca1 Sr1,AB,Ca-Sr,2,mp-1039120_sub_round2highcri2_new-novdwstatic,164,P-3m1,Ca|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0675,-0.387,-0.4545,False,,-6.56695808,-1.64173952,-0.20891034,-0.052227585,-1.64173952,-0.052227585,-0.0001985,-0.0001985,,0.21215252499999981,False,4.08735,4.087350057020563,28.784137,90.0,90.0,119.99999953852127,416.4544516175689,
0.0,2dm-6087,2dm-3213,mp-1038862,bottom-up,BaCa,Ba1 Ca1,AB,Ba-Ca,2,mp-1038862_sub_round2highcri2_new-relax,156,P3m1,Ba|Ca,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,,-10.72219483,-1.7870324716666666,-1.67731495,-0.2795524916666667,-1.7870324716666666,-0.2795524916666667,0.1502193,0.1502193,,0.18617388833333326,False,4.10397089,4.103971322996617,34.509042,90.0,90.0,119.99999642926116,503.3523950800863,
0.0,2dm-6088,2dm-3101,mp-1077788,bottom-up,InPd2,In1 Pd2,AB2,In-Pd,2,mp-1077788_sub_round2highcri2_new-relax,187,P-6m2,In|Pd,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-12.74410785,-4.24803595,-6.2583001,-2.086100033333333,-4.24803595,-2.086100033333333,-1.9e-06,-1.9e-06,,0.638294614166667,False,3.0682213243233347,3.068221961905914,22.780419,90.0,90.0,119.98371716226829,185.75351126839521,
0.0,2dm-6089,2dm-3265,mp-1071152,bottom-up,MgGe2,Ge2 Mg1,AB2,Ge-Mg,2,mp-1071152_sub_round2highcri2_new-relax,12,C2/m,Ge|Mg,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-20.09923388,-3.3498723133333335,-6.59109376,-1.0985156266666667,-3.3498723133333335,-1.0985156266666667,-5.5e-06,-5.5e-06,,0.4017813708333331,False,5.10430018,4.66382216332283,23.148083,90.0,90.0,123.17669719698135,461.22400584321036,
0.0,2dm-6090,2dm-3366,mp-1025406,bottom-up,LiAs3,As3 Li1,AB3,As-Li,2,mp-1025406_sub_round2highcri2_new-relax,187,P-6m2,As|Li,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-15.00389761,-3.7509744025,-13.36266997,-3.3406674925,-3.7509744025,-3.3406674925,-5.2e-06,-5.2e-06,,0.46276686312500015,False,4.46393907,4.463939803801418,22.300729,90.0,90.0,119.99999463631714,384.8454027345887,
1.2315,2dm-6091,2dm-3364,mp-1025442,bottom-up,RhI3,I3 Rh1,AB3,I-Rh,2,mp-1025442_sub_round2highcri2_new-relax,162,P-31m,I|Rh,162,P-31m,-3m,trigonal,spglib,-P 3 2,1.2315,-1.8016,-3.0331,False,,-26.08910972,-3.261138715,-19.23505001,-2.40438125125,-3.261138715,-2.40438125125,0.0,0.0,,0,False,6.836674253402314,6.836674438414119,22.978663,90.0,90.0,119.89132785822477,931.1501317095851,
0.11580000000000013,2dm-6092,2dm-3501,mp-1074652,bottom-up,Mg2C,C1 Mg2,AB2,C-Mg,2,mp-1074652_sub_round2highcri2_new-relax,129,P4/nmm,C|Mg,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.11580000000000013,-1.9409,-2.0567,False,,-37.52899305,-3.1274160875,-24.37167747,-2.0309731225000003,-3.1274160875,-2.0309731225000003,0.0,0.0,,1.0168812133333334,False,5.839133367676163,5.841180052461076,28.824571,90.0,90.0,90.11429017400785,983.1300630192364,
1.1979000000000002,2dm-6093,2dm-3415,mp-1078607,bottom-up,AsS,As1 S1,AB,As-S,2,mp-1078607_sub_round2highcri2_new-relax,14,P2_1/c,As|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.1979000000000002,-2.1565,-3.3544,True,,-35.97184693,-4.49648086625,-34.29980132,-4.287475165,-4.49648086625,-4.287475165,0.0,0.0,,0.030940641249999956,False,6.50264202,6.95118924,22.0755,90.0,90.0,90.0,997.8367779926042,
0.0,2dm-6094,2dm-3101,mp-1077788,bottom-up,TlNi2,Ni2 Tl1,AB2,Ni-Tl,2,mp-1077788_sub_round2highcri2_new-relax,187,P-6m2,Ni|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-10.56094857,-3.5203161900000004,-2.04078436,-0.6802614533333333,-3.5203161900000004,-0.6802614533333333,-1.48e-05,-1.48e-05,,1.1228024283333329,False,2.975864105658892,2.975864740313772,22.780419,90.0,90.0,119.91706770877686,174.8561643646234,
0.0,2dm-6095,2dm-3134,mp-1039345,bottom-up,Ba2Ce,Ba2 Ce1,AB2,Ba-Ce,2,mp-1039345_sub_round2highcri2_new-relax,51,Pmma,Ba|Ce,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-16.86301935,-2.8105032249999997,-8.2626504,-1.3771084,-2.8105032249999997,-1.3771084,-0.0,-0.0,,0.4506669583333336,False,3.73233595,4.38796375,27.931777,90.0,90.0,90.0,457.4486235597822,
0.0,2dm-6096,2dm-3308,mp-1025100,bottom-up,ScPb5,Pb5 Sc1,AB5,Pb-Sc,2,mp-1025100_sub_round2highcri2_new-relax,47,Pmmm,Pb|Sc,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-23.97392074,-3.9956534566666666,-11.04948915,-1.8415815249999998,-3.9956534566666666,-1.8415815249999998,-2.6e-06,-2.6e-06,,0.2878840573611119,False,3.79959672,7.68765437,23.460598,90.0,90.0,90.0,685.2837468441979,
0.0,2dm-6097,2dm-3262,mp-1039263,bottom-up,BeSb2,Be1 Sb2,AB2,Be-Sb,2,mp-1039263_sub_round2highcri2_new-relax,12,C2/m,Be|Sb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-21.92257438,-3.6537623966666666,-17.9936281,-2.9989380166666666,-3.6537623966666666,-2.9989380166666666,5e-07,5e-07,,0.34561526500000017,False,3.18278091,7.721544186900833,24.980012,90.0,90.0,78.10624623856391,600.7286443517971,
0.0,2dm-6098,2dm-3819,mp-1077369,bottom-up,NaPb2,Na1 Pb2,AB2,Na-Pb,2,mp-1077369_sub_round2highcri2_new-relax,99,P4mm,Na|Pb,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-7.47422308,-2.491407693333333,-1.24531544,-0.41510514666666665,-2.491407693333333,-0.41510514666666665,-7e-07,-7e-07,,0.5511824589583338,False,3.15234175,3.15234175,24.320905,90.0,90.0,90.0,241.68312015279773,
0.035699999999999954,2dm-6099,2dm-3112,mp-1077288,bottom-up,K2I,I1 K2,AB2,I-K,2,mp-1077288_sub_round2highcri2_new-relax,51,Pmma,I|K,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.035699999999999954,-0.9038,-0.9395,False,,-12.27395226,-2.04565871,-5.49898338,-0.91649723,-2.04565871,-0.91649723,-7.7e-06,-7.7e-06,,0.19510670666666652,False,5.13727785,8.79900648,23.993148,90.0,90.0,90.0,1084.560855648691,
0.0,2dm-6100,2dm-3213,mp-1038862,bottom-up,SrBe,Be1 Sr1,AB,Be-Sr,2,mp-1038862_sub_round2highcri2_new-relax,156,P3m1,Be|Sr,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,,-11.5913016,-1.9318836,-5.49987915,-0.916646525,-1.9318836,-0.916646525,0.1110543,0.1110543,,0.8079285861538463,False,4.01867717,4.018677528584921,34.509042,90.0,90.0,119.99999713062417,482.64723821506124,
0.0,2dm-6101,2dm-3308,mp-1025100,bottom-up,ScSi5,Sc1 Si5,AB5,Sc-Si,2,mp-1025100_sub_round2highcri2_new-relax,47,Pmmm,Sc|Si,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-31.5841355,-5.264022583333333,-28.21129456,-4.701882426666667,-5.264022583333333,-4.701882426666667,-5.3e-06,-5.3e-06,,0.5910145133333335,False,3.04010698,5.85094443,23.460598,90.0,90.0,90.0,417.3053165721827,
0.0,2dm-6102,2dm-3372,mp-1018648,bottom-up,As2Au,As2 Au1,AB2,As-Au,2,mp-1018648_sub_round2highcri2_new-relax,10,P2/m,As|Au,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,,-12.0321542,-4.010718066666667,-9.50997185,-3.1699906166666665,-4.010718066666667,-3.1699906166666665,2e-07,2e-07,,0.18593379666666632,False,2.75551024,5.65049646,20.816747,90.0,90.0,90.0,324.1167686219117,
0.0,2dm-6103,2dm-3263,mp-1017565,bottom-up,B2Te3,B2 Te3,A2B3,B-Te,2,mp-1017565_sub_round2highcri2_new-relax,164,P-3m1,B|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-19.03212151,-3.806424302,-17.71539752,-3.543079504,-3.806424302,-3.543079504,-2.4e-06,-2.4e-06,,0.7504354133333333,False,3.55279908,3.552798631553018,26.456756,90.0,90.0,120.00000417544268,289.20676397577245,
0.0,2dm-6104,2dm-3023,mp-1070580,bottom-up,Tl3Fe2,Fe2 Tl3,A2B3,Fe-Tl,2,mp-1070580_sub_round2highcri2_new-relax,123,P4/mmm,Fe|Tl,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-20.83136891,-4.166273781999999,-8.76780434,-1.7535608679999999,-4.166273781999999,-1.7535608679999999,5.0256196,5.0256196,,0.6379832190000005,False,3.48789542,3.48789542,25.544133,90.0,90.0,90.0,310.7549649882539,
0.0,2dm-6105,2dm-3351,mp-1018890,bottom-up,PaAs2,As2 Pa1,AB2,As-Pa,2,mp-1018890_sub_round2highcri2_new-relax,123,P4/mmm,As|Pa,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-40.8814262,-6.813571033333333,-36.04719943,-6.007866571666667,-6.813571033333333,-6.007866571666667,-0.0005032,-0.0005032,,0.3831906716666671,False,5.41655804,5.41655804,22.513147,90.0,90.0,90.0,660.5154936763505,
0.0,2dm-6106,2dm-3115,mp-1016240,bottom-up,Mg3Si,Mg3 Si1,AB3,Mg-Si,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Mg|Si,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-8.65482525,-2.1637063125,-2.78998877,-0.6974971925,-2.1637063125,-0.6974971925,-8.7e-06,-8.7e-06,,0.47641428774999994,False,4.09286727,4.09575161,22.353476,90.0,90.0,90.0,374.7195377984924,
0.0,2dm-6107,2dm-3345,mp-1018159,bottom-up,ErAs2,As2 Er1,AB2,As-Er,2,mp-1018159_sub_round2highcri2_new-relax,21,C222,As|Er,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-14.07260082,-4.69086694,-11.68141142,-3.8938038066666665,-4.69086694,-3.8938038066666665,-1.9e-06,-1.9e-06,,0.9455584216666661,False,3.1720587,3.453382220184609,24.897091,90.0,90.0,117.33991686466398,242.26624233219383,
0.0,2dm-6108,2dm-3281,mp-1064405,bottom-up,HgBi,Bi1 Hg1,AB,Bi-Hg,2,mp-1064405_sub_round2highcri2_new-relax,156,P3m1,Bi|Hg,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,,-3.07394944,-1.53697472,0.78052445,0.390262225,-1.53697472,0.390262225,0.8575773,0.8575773,,0.5639929725000004,False,4.96280448936693,4.962804632488047,20.274504,90.0,90.0,120.08867068568496,432.0624036851082,
0.28059999999999996,2dm-6109,2dm-3352,mp-1071032,bottom-up,SiTe2,Si1 Te2,AB2,Si-Te,2,mp-1071032_sub_round2highcri2_new-relax,115,P-4m2,Si|Te,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.28059999999999996,-1.3212,-1.6018,False,,-11.58982306,-3.8632743533333334,-10.42399439,-3.474664796666667,-3.8632743533333334,-3.474664796666667,0.0,0.0,,0.04012456333333381,False,3.9413496,3.9413496,22.855457,90.0,90.0,90.0,355.0420782257557,
0.0,2dm-6110,2dm-3143,mp-1066497,bottom-up,OsS,Os1 S1,AB,Os-S,2,mp-1066497_sub_round2highcri2_new-relax,67,Cmme,Os|S,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,0.0,,,False,,-27.24914401,-6.8122860025,-22.87071793,-5.7176794825,-6.8122860025,-5.7176794825,5.24e-05,5.24e-05,,1.133672872500001,False,3.6898473702444994,3.689847605345894,23.66238,90.0,90.0,87.8854116869498,321.9433172228601,
4.8076,2dm-6111,2dm-3215,mp-1064979,bottom-up,KCl,Cl1 K1,AB,Cl-K,2,mp-1064979_sub_round2highcri2_new-relax,123,P4/mmm,Cl|K,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,4.8076,-0.5515,-5.3591,True,,-6.56138976,-3.28069488,-4.73289552,-2.36644776,-3.28069488,-2.36644776,0.0,0.0,,0.15003937499999997,False,4.31355956,4.31355956,20.0,90.0,90.0,90.0,372.1359215533479,
0.0,2dm-6112,2dm-3156,mp-1014324,bottom-up,Si3Sb,Sb1 Si3,AB3,Sb-Si,2,mp-1014324_sub_round2highcri2_new-relax,11,P2_1/m,Sb|Si,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,,-34.69346814,-4.3366835175,-31.87599941,-3.98449992625,-4.3366835175,-3.98449992625,-0.0,-0.0,,0.7642816687499998,False,5.52839904,10.52105803,20.014903,90.0,90.0,90.0,1164.1589693965284,
0.2427999999999999,2dm-6113,2dm-3243,mp-1018891,bottom-up,NiCl2,Cl2 Ni1,AB2,Cl-Ni,2,mp-1018891_sub_round2highcri2_new-relax,53,Pmna,Cl|Ni,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.2427999999999999,-3.7045,-3.9473,False,,-21.69582496,-3.6159708266666666,-13.98268801,-2.330448001666667,-3.6159708266666666,-2.330448001666667,0.0,0.0,,0.1192510233333337,False,3.75929409,6.10830457,22.605336,90.0,90.0,90.0,519.0843700054227,
4.0528,2dm-6114,2dm-3215,mp-1064979,bottom-up,KI,I1 K1,AB,I-K,2,mp-1064979_sub_round2highcri2_new-relax,123,P4/mmm,I|K,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,4.0528,-0.592,-4.6448,True,,-5.34202057,-2.671010285,-3.41988342,-1.70994171,-2.671010285,-1.70994171,0.0,0.0,,0.137169965,False,4.85191966,4.85191966,20.0,90.0,90.0,90.0,470.8224877418903,
0.0,2dm-6115,,mp-1072982,bottom-up,GdC2,C2 Gd1,AB2,C-Gd,2,mp-1072982_sub_round2highcri2_new-relax,123,P4/mmm,C|Gd,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-31.08278919,-10.36092973,-28.01256724,-9.337522413333334,-10.36092973,-9.337522413333334,6.9132577,6.9132577,,0.6555839233333334,False,3.54248333,3.54248333,22.570903,90.0,90.0,90.0,283.2465083118039,
0.0,2dm-6116,2dm-3262,mp-1039263,bottom-up,MgP2,Mg1 P2,AB2,Mg-P,2,mp-1039263_sub_round2highcri2_new-relax,12,C2/m,Mg|P,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-24.2392251,-4.03987085,-20.61603449,-3.4360057483333333,-4.03987085,-3.4360057483333333,5e-06,5e-06,,0.5275153853333334,False,2.8959070400000004,5.786644059002231,24.980012,90.0,90.0,75.50926774104144,405.28803391103975,
0.13759999999999994,2dm-6117,2dm-3115,mp-1016240,bottom-up,Ca3Ge,Ca3 Ge1,AB3,Ca-Ge,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Ca|Ge,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.13759999999999994,-1.0203,-1.1579,False,,-10.41664348,-2.60416087,-3.02592917,-0.7564822925,-2.60416087,-0.7564822925,-0.0,-0.0,,0.5210808687500004,False,4.78081139,4.78501244,22.353476,90.0,90.0,90.0,511.3635259459197,
0.029000000000000005,2dm-6119,2dm-3213,mp-1038862,bottom-up,SrCa,Ca1 Sr1,AB,Ca-Sr,2,mp-1038862_sub_round2highcri2_new-relax,156,P3m1,Ca|Sr,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.029000000000000005,0.0724,0.0434,False,,-10.16017311,-1.693362185,-0.68644156,-0.11440692666666667,-1.693362185,-0.11440692666666667,-0.0005069,-0.0005069,,0.1605298599999998,False,4.07888657,4.07888700157344,34.509042,90.0,90.0,119.99999641884378,497.21801189852715,
0.0,2dm-6120,2dm-3431,mp-1077277,bottom-up,UGe2,Ge2 U1,AB2,Ge-U,2,mp-1077277_sub_round2highcri2_new-relax,12,C2/m,Ge|U,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-40.50532192,-6.750886986666667,-26.81294558,-4.4688242633333335,-6.750886986666667,-4.4688242633333335,3.1002842,3.1002842,,0.38834018416666627,False,3.664054414133736,5.236677989072016,26.177714,90.0,90.0,69.56398781366711,470.6717809157934,
0.13340000000000019,2dm-6121,2dm-3240,mp-1023900,bottom-up,SnTe,Sn1 Te1,AB,Sn-Te,2,mp-1023900_sub_round2highcri2_new-relax,53,Pmna,Sn|Te,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.13340000000000019,-1.7548,-1.8882,True,,-29.12481334,-3.6406016675,-17.99473097,-2.24934137125,-3.6406016675,-2.24934137125,0.0,0.0,,0.22085620250000026,False,4.87571672,8.33845049,24.071701,90.0,90.0,90.0,978.6572096488801,
0.0,2dm-6122,2dm-3012,mp-1064840,bottom-up,BiTe,Bi1 Te1,AB,Bi-Te,2,mp-1064840_sub_round2highcri2_new-relax,12,C2/m,Bi|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,,,-9.28535202,-2.321338005,,-2.321338005,4e-07,4e-07,,,False,4.49271347575202,4.4927133687343686,23.436881,90.0,90.0,89.60765363984962,473.0500214849462,
0.0,2dm-6123,2dm-3268,mp-1025395,bottom-up,HoSe3,Ho1 Se3,AB3,Ho-Se,2,mp-1025395_sub_round2highcri2_new-relax,51,Pmma,Ho|Se,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-36.96410585,-4.62051323125,-32.00855987,-4.00106998375,-4.62051323125,-4.00106998375,-5.55e-05,-5.55e-05,,0.31953947521484327,False,3.81088269,3.83737699,30.431429,90.0,90.0,90.0,445.0229350117006,
0.0,2dm-6124,2dm-3281,mp-1064405,bottom-up,CdAs,As1 Cd1,AB,As-Cd,2,mp-1064405_sub_round2highcri2_new-relax,187,P-6m2,As|Cd,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-4.58064386,-2.29032193,-1.75774226,-0.87887113,-2.29032193,-0.87887113,0.9564305,0.9564305,,0.5892750034374998,False,4.52090861994725,4.520908725505749,20.274504,90.0,90.0,120.7932996508904,355.96300607324866,
0.0,2dm-6125,2dm-3352,mp-1071032,bottom-up,Te2Pb,Pb1 Te2,AB2,Pb-Te,2,mp-1071032_sub_round2highcri2_new-relax,115,P-4m2,Pb|Te,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,,-9.49511468,-3.165038226666667,-6.34804205,-2.1160140166666666,-3.165038226666667,-2.1160140166666666,1e-07,1e-07,,0.43823123666666675,False,4.34522568,4.34522568,22.855457,90.0,90.0,90.0,431.53356844325276,
0.0,2dm-6126,2dm-5818,mp-10188,bottom-up,Te4Os3,Os3 Te4,A3B4,Os-Te,2,mp-10188_sub_round2highcri2_new-relax,187,P-6m2,Os|Te,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-41.75053152,-5.964361645714286,-33.69822767,-4.8140325242857145,-5.964361645714286,-4.8140325242857145,0.0005015,0.0005015,,0.7026984928571434,False,3.55110009,3.551100326914714,29.348926,90.0,90.0,60.00000211378939,320.51525878136573,
4.3939,2dm-6127,2dm-3215,mp-1064979,bottom-up,NaBr,Br1 Na1,AB,Br-Na,2,mp-1064979_sub_round2highcri2_new-relax,123,P4/mmm,Br|Na,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,4.3939,-0.9619,-5.3558,False,,-5.84584811,-2.922924055,-3.66937159,-1.834685795,-2.922924055,-1.834685795,0.0,0.0,,0.1344873599999996,False,4.06048831,4.06048831,20.0,90.0,90.0,90.0,329.7513063129332,
0.0,2dm-6128,2dm-3023,mp-1070580,bottom-up,In3Fe2,Fe2 In3,A2B3,Fe-In,2,mp-1070580_sub_round2highcri2_new-relax,123,P4/mmm,Fe|In,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-23.01647595,-4.60329519,-10.21918365,-2.0438367299999998,-4.60329519,-2.0438367299999998,5.090065,5.090065,,0.4155659080000005,False,3.19103246,3.19103246,25.544133,90.0,90.0,90.0,260.10794067632753,
0.0,2dm-6129,2dm-3291,mp-1038788,bottom-up,CaCe,Ca1 Ce1,AB,Ca-Ce,2,mp-1038788_sub_round2highcri2_new-relax,59,Pmmn,Ca|Ce,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-13.89729964,-3.47432491,-7.02677148,-1.75669287,-3.47432491,-1.75669287,-0.0024598,-0.0024598,,0.5037462350000004,False,3.30540102,4.24878734,25.269087,90.0,90.0,90.0,354.87769348427014,
0.0,2dm-6130,2dm-3014,mp-1066821,bottom-up,AsSe,As1 Se1,AB,As-Se,2,mp-1066821_sub_round2highcri2_new-relax,129,P4/nmm,As|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,,-15.2188107,-3.804702675,-13.85876656,-3.46469164,-3.804702675,-3.46469164,7e-07,7e-07,,0.37001434499999997,False,4.95427463,4.95427463,21.297207,90.0,90.0,90.0,522.736476701486,
3.934,2dm-6131,2dm-3215,mp-1064979,bottom-up,RbI,I1 Rb1,AB,I-Rb,2,mp-1064979_sub_round2highcri2_new-relax,123,P4/mmm,I|Rb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,3.934,-0.587,-4.521,True,,-5.24281988,-2.62140994,-3.54813334,-1.77406667,-2.62140994,-1.77406667,0.0,0.0,,0.13721637999999992,False,5.06196213,5.06196213,20.0,90.0,90.0,90.0,512.4692121110828,
0.8389999999999995,2dm-6132,2dm-3243,mp-1018891,bottom-up,PdF2,F2 Pd1,AB2,F-Pd,2,mp-1018891_sub_round2highcri2_new-relax,53,Pmna,F|Pd,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.8389999999999995,-5.0319,-5.8709,False,,-24.66775727,-4.111292878333333,-16.80370897,-2.8006181616666663,-4.111292878333333,-2.8006181616666663,0.0,0.0,,0,False,3.7509148,5.68761236,22.605336,90.0,90.0,90.0,482.25657282466443,
0.0,2dm-6133,2dm-3112,mp-1077288,bottom-up,K2Br,Br1 K2,AB2,Br-K,2,mp-1077288_sub_round2highcri2_new-relax,51,Pmma,Br|K,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-13.56381408,-2.26063568,-6.94286686,-1.1571444766666665,-2.26063568,-1.1571444766666665,0.4390476,0.4390476,,0.1982422766666665,False,4.72352692,8.54190085,23.993148,90.0,90.0,90.0,968.0731029094054,
0.0,2dm-6134,,mp-1039090,bottom-up,Ce2Mg,Ce2 Mg1,AB2,Ce-Mg,2,mp-1039090_sub_round2highcri2_new-relax,164,P-3m1,Ce|Mg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-25.8012196,-4.300203266666666,-15.17354944,-2.5289249066666666,-4.300203266666666,-2.5289249066666666,-0.0292631,-0.0292631,,0.19661510111111102,False,3.15106074,3.1510615654900813,34.624661,90.0,90.0,120.00000144020957,297.73495056586125,
0.0,2dm-6135,2dm-3060,mp-1025418,bottom-up,YTe3,Te3 Y1,AB3,Te-Y,2,mp-1025418_sub_round2highcri2_new-relax,99,P4mm,Te|Y,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-18.23385713,-4.5584642825,-15.19802087,-3.7995052175,-4.5584642825,-3.7995052175,-2.1e-06,-2.1e-06,,0.34489603000000013,False,4.22657488,4.22247917,24.44792,90.0,90.0,90.0,436.3128453872126,
0.0,2dm-6136,2dm-3115,mp-1016240,bottom-up,Ca3C,C1 Ca3,AB3,C-Ca,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,C|Ca,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-11.69758721,-2.9243968025,-7.05118013,-1.7627950325,-2.9243968025,-1.7627950325,0.333266,0.333266,,0.8980229881249997,False,4.38348492,4.37785145,22.353476,90.0,90.0,90.0,428.9686992166755,
0.0,2dm-6137,2dm-3137,mp-1068510,bottom-up,Tl2Te3,Te3 Tl2,A2B3,Te-Tl,2,mp-1068510_sub_round2highcri2_new-static,164,P-3m1,Te|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-13.83024651,-2.766049302,-8.47657416,-1.695314832,-2.766049302,-1.695314832,-4.9e-06,-4.9e-06,,0.25753700299999993,False,4.321712,4.3217130370743035,26.980377,90.0,90.0,59.99999262946739,436.40564687975603,
0.08000000000000007,2dm-6138,2dm-3156,mp-1014324,bottom-up,Si3P,P1 Si3,AB3,P-Si,2,mp-1014324_sub_round2highcri2_new-relax,11,P2_1/m,P|Si,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.08000000000000007,-3.0633,-3.1433,False,,-37.90372443,-4.73796555375,-36.28835182,-4.5360439775,-4.73796555375,-4.5360439775,-0.0,-0.0,,0.7605097381250001,False,5.09933011,10.41867879,20.014903,90.0,90.0,90.0,1063.3574199988127,
0.0,2dm-6139,2dm-3308,mp-1025100,bottom-up,YSn5,Sn5 Y1,AB5,Sn-Y,2,mp-1025100_sub_round2highcri2_new-relax,47,Pmmm,Sn|Y,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-26.56845277,-4.428075461666666,-13.46011072,-2.2433517866666666,-4.428075461666666,-2.2433517866666666,-1.59e-05,-1.59e-05,,0.2966697975000008,False,3.29669566,6.26237983,23.460598,90.0,90.0,90.0,484.34780895021476,
0.0,2dm-6140,2dm-3270,mp-1018120,bottom-up,TmAs2,As2 Tm1,AB2,As-Tm,2,mp-1018120_sub_round2highcri2_new-relax,21,C222,As|Tm,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-14.01396008,-4.671320026666667,-11.60683284,-3.8689442799999996,-4.671320026666667,-3.8689442799999996,-8e-07,-8e-07,,0.9251899249999997,False,3.16046615,3.4258065543245078,24.898708,90.0,90.0,117.46930132701402,239.18876016414296,
0.29690000000000005,2dm-6141,2dm-3115,mp-1016240,bottom-up,Ca3Pb,Ca3 Pb1,AB3,Ca-Pb,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Ca|Pb,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.29690000000000005,-0.9046,-1.2015,False,,-9.50455933,-2.3761398325,-2.33981875,-0.5849546875,-2.3761398325,-0.5849546875,-0.0,-0.0,,0.47549739375000044,False,4.97248298,4.97049011,22.353476,90.0,90.0,90.0,552.4813032440153,
0.0,2dm-6142,2dm-3348,mp-1039120,bottom-up,BaCa,Ba1 Ca1,AB,Ba-Ca,2,mp-1039120_sub_round2highcri2_new-relax,164,P-3m1,Ba|Ca,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-6.93809538,-1.734523845,-0.8514145,-0.212853625,-1.734523845,-0.212853625,0.0230087,0.0230087,,0.23868251499999982,False,4.14031436,4.1403138963183075,28.784137,90.0,90.0,120.00000370466287,427.3172390100863,
0.5145999999999997,2dm-6143,2dm-3396,mp-1025388,bottom-up,YbBr3,Br3 Yb1,AB3,Br-Yb,2,mp-1025388_sub_round2highcri2_new-relax,12,C2/m,Br|Yb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.5145999999999997,-4.8799,-5.3945,False,,-23.87344563,-2.98418070375,-18.38623607,-2.29827950875,-2.98418070375,-2.29827950875,2.0003208,2.0003208,,0.20231588,False,6.68085189,7.33784100642798,22.454131,90.0,90.0,62.92008572383282,980.0948455543494,
0.0,2dm-6144,2dm-3366,mp-1025406,bottom-up,NaBi3,Bi3 Na1,AB3,Bi-Na,2,mp-1025406_sub_round2highcri2_new-relax,187,P-6m2,Bi|Na,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-11.99509765,-2.9987744125,-4.51147662,-1.127869155,-2.9987744125,-1.127869155,-0.0004187,-0.0004187,,0.40305255750000013,False,5.31749911,5.317500226328961,22.300729,90.0,90.0,119.99999311761832,546.0905546584236,
0.0,2dm-6145,2dm-3112,mp-1077288,bottom-up,Rb2Cl,Cl1 Rb2,AB2,Cl-Rb,2,mp-1077288_sub_round2highcri2_new-relax,51,Pmma,Cl|Rb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-14.22810969,-2.371351615,-8.66509567,-1.4441826116666665,-2.371351615,-1.4441826116666665,0.4387001,0.4387001,,0.18655299166666683,False,4.78618694,8.72409557,23.993148,90.0,90.0,90.0,1001.837548427275,
1.5649999999999997,2dm-6146,2dm-3263,mp-1017565,bottom-up,Al2S3,Al2 S3,A2B3,Al-S,2,mp-1017565_sub_round2highcri2_new-relax,164,P-3m1,Al|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",1.5649999999999997,-1.7857,-3.3507,False,,-24.88925501,-4.9778510019999995,-24.13531498,-4.827062996,-4.9778510019999995,-4.827062996,0.0,0.0,,0.05807192933333383,False,3.50403894,3.504038526135218,26.456756,90.0,90.0,120.0000039070738,281.322846389074,
0.0,2dm-6147,2dm-3127,mp-1065860,bottom-up,SbSe,Sb1 Se1,AB,Sb-Se,2,mp-1065860_sub_round2highcri2_new-relax,2,P-1,Sb|Se,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,,,,-13.68449461,-3.4211236525,,-3.4211236525,-1e-07,-1e-07,,,False,4.275826470405877,4.800991920263502,22.849215,90.0,90.0,90.90074162723432,468.99548449036166,
0.0,2dm-6148,2dm-3012,mp-1064840,bottom-up,TeN,N1 Te1,AB,N-Te,2,mp-1064840_sub_round2highcri2_new-relax,12,C2/m,N|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-18.45691797,-4.6142294925,-17.32570949,-4.3314273725,-4.6142294925,-4.3314273725,5e-07,5e-07,,0.93321416631,False,3.435304179784692,3.435304146780948,23.436881,90.0,90.0,85.94448811342085,275.89343606189226,
0.4496000000000002,2dm-6149,2dm-3137,mp-1068510,bottom-up,Tl2S3,S3 Tl2,A2B3,S-Tl,2,mp-1068510_sub_round2highcri2_new-relax,164,P-3m1,S|Tl,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.4496000000000002,-2.7121,-3.1617,False,,-17.10583815,-3.4211676300000002,-12.97631985,-2.59526397,-3.4211676300000002,-2.59526397,-0.0,-0.0,,0.20496728025,False,3.9515174400000004,3.9515175787168153,26.980377,90.0,90.0,59.999995166687306,364.8433591676655,
0.9122000000000001,2dm-6150,2dm-3415,mp-1078607,bottom-up,SbS,S1 Sb1,AB,S-Sb,2,mp-1078607_sub_round2highcri2_new-relax,14,P2_1/c,S|Sb,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.9122000000000001,-1.8116,-2.7238,True,,-33.91954466,-4.2399430825,-31.01472922,-3.8768411525,-4.2399430825,-3.8768411525,-0.0,-0.0,,0.09916863333333392,False,7.02630725,7.45988149,22.0755,90.0,90.0,90.0,1157.09659090571,
0.0,2dm-6151,2dm-3101,mp-1077788,bottom-up,InPt2,In1 Pt2,AB2,In-Pt,2,mp-1077788_sub_round2highcri2_new-relax,187,P-6m2,In|Pt,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-14.033458,-4.677819333333333,-8.40454411,-2.8015147033333334,-4.677819333333333,-2.8015147033333334,-4.5e-06,-4.5e-06,,0.7069900827777786,False,2.9977230551248786,2.99772363349276,22.780419,90.0,90.0,119.81618937470618,177.61386399673773,
4.665100000000001,2dm-6152,2dm-3215,mp-1064979,bottom-up,LiBr,Br1 Li1,AB,Br-Li,2,mp-1064979_sub_round2highcri2_new-relax,123,P4/mmm,Br|Li,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,4.665100000000001,-0.5928,-5.2579,False,,-6.41811594,-3.20905797,-5.41209221,-2.706046105,-3.20905797,-2.706046105,0.0,0.0,,0.1327724950000002,False,3.67704182,3.67704182,20.0,90.0,90.0,90.0,270.41273092057827,
0.0,2dm-6153,2dm-3115,mp-1016240,bottom-up,Sr3C,C1 Sr3,AB3,C-Sr,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,C|Sr,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-10.21360332,-2.55340083,-6.25599359,-1.5639983975,-2.55340083,-1.5639983975,0.2217701,0.2217701,,1.0171284381249999,False,4.69426406,4.69459112,22.353476,90.0,90.0,90.0,492.6180886647888,
0.0,2dm-6154,2dm-3143,mp-1066497,bottom-up,RuSe,Ru1 Se1,AB,Ru-Se,2,mp-1066497_sub_round2highcri2_new-relax,67,Cmme,Ru|Se,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,0.0,,,False,,-22.83274296,-5.70818574,-17.81630038,-4.454075095,-5.70818574,-4.454075095,0.0016272,0.0016272,,0.9921189731249997,False,3.7468789956422026,3.7468792361251966,23.66238,90.0,90.0,98.97976433647526,328.1270099943965,
0.0,2dm-6155,2dm-3241,mp-1078313,bottom-up,NiBi2,Bi2 Ni1,AB2,Bi-Ni,2,mp-1078313_sub_round2highcri2_new-relax,157,P31m,Bi|Ni,157,P31m,3m,trigonal,spglib,P 3 -2,0.0,,,False,,-40.07744479,-4.453049421111111,-19.22335538,-2.135928375555556,-4.453049421111111,-2.135928375555556,-0.0025559,-0.0025559,,0.08823397722222204,False,6.36315314,6.362889833880497,23.849595,90.0,90.0,120.00137341233265,836.2428336766437,
0.0,2dm-6156,2dm-3055,mp-1038761,bottom-up,MgAs,As1 Mg1,AB,As-Mg,2,mp-1038761_sub_round2highcri2_new-relax,25,Pmm2,As|Mg,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-18.77666352,-3.12944392,-12.39051476,-2.0650857933333335,-3.12944392,-2.0650857933333335,-8e-07,-8e-07,,0.5257334202499999,False,3.28147957,4.82528117,27.11141,90.0,90.0,90.0,429.2837354297397,
1.1209999999999998,2dm-6157,2dm-3352,mp-1071032,bottom-up,SiSe2,Se2 Si1,AB2,Se-Si,2,mp-1071032_sub_round2highcri2_new-relax,115,P-4m2,Se|Si,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,1.1209999999999998,-1.6506,-2.7716,False,,-13.48853359,-4.496177863333333,-12.67994985,-4.22664995,-4.496177863333333,-4.22664995,-0.0,-0.0,,0.09116624999999967,False,3.5875032,3.5875032,22.855457,90.0,90.0,90.0,294.15382751668307,
0.0,2dm-6158,2dm-3101,mp-1077788,bottom-up,AlPd2,Al1 Pd2,AB2,Al-Pd,2,mp-1077788_sub_round2highcri2_new-relax,187,P-6m2,Al|Pd,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-15.13564459,-5.045214863333333,-10.42317276,-3.47439092,-5.045214863333333,-3.47439092,-1.3e-06,-1.3e-06,,0.48725800500000016,False,2.9260939746831722,2.9260945851311915,22.780419,90.0,90.0,119.98411702844038,168.9423205421522,
0.0,2dm-6159,2dm-3101,mp-1077788,bottom-up,GaPd2,Ga1 Pd2,AB2,Ga-Pd,2,mp-1077788_sub_round2highcri2_new-relax,187,P-6m2,Ga|Pd,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-13.7938965,-4.5979655,-7.12590422,-2.3753014066666664,-4.5979655,-2.3753014066666664,-1e-06,-1e-06,,0.5077291408333338,False,2.943360588417378,2.9433611798351875,22.780419,90.0,90.0,119.9689678138948,170.9681006052701,
0.0,2dm-6160,2dm-3101,mp-1077788,bottom-up,InNi2,In1 Ni2,AB2,In-Ni,2,mp-1077788_sub_round2highcri2_new-relax,187,P-6m2,In|Ni,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-11.89814175,-3.9660472500000004,-3.11326859,-1.0377561966666666,-3.9660472500000004,-1.0377561966666666,-6.61e-05,-6.61e-05,,0.9291087555555548,False,2.895628258116819,2.895628807019265,22.780419,90.0,90.0,120.01036474773493,165.3989187479218,
0.0,2dm-6161,2dm-3080,mp-1025482,bottom-up,DyS3,Dy1 S3,AB3,Dy-S,2,mp-1025482_sub_round2highcri2_new-relax,51,Pmma,Dy|S,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-40.60457454,-5.0755718175,-37.18752248,-4.64844031,-5.0755718175,-4.64844031,-1.1e-06,-1.1e-06,,0.25656465898437375,False,3.57495139,3.59110459,30.585538,90.0,90.0,90.0,392.657881468983,
0.0,2dm-6162,2dm-3351,mp-1018890,bottom-up,PaBi2,Bi2 Pa1,AB2,Bi-Pa,2,mp-1018890_sub_round2highcri2_new-relax,123,P4/mmm,Bi|Pa,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-33.90434587,-5.650724311666667,-22.98238985,-3.8303983083333333,-5.650724311666667,-3.8303983083333333,1.409298,1.409298,,0.20724685833333378,False,5.81546603,5.81546603,22.513147,90.0,90.0,90.0,761.3866426616246,
0.0,2dm-6163,2dm-3060,mp-1025418,bottom-up,LaSe3,La1 Se3,AB3,La-Se,2,mp-1025418_sub_round2highcri2_new-relax,99,P4mm,La|Se,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-19.38880519,-4.8472012975,-17.48824602,-4.372061505,-4.8472012975,-4.372061505,-0.0001007,-0.0001007,,0.32479628910156233,False,3.89348546,3.89153899,24.44792,90.0,90.0,90.0,370.4263386706915,
0.2966,2dm-6164,2dm-3240,mp-1023900,bottom-up,GeTe,Ge1 Te1,AB,Ge-Te,2,mp-1023900_sub_round2highcri2_new-relax,53,Pmna,Ge|Te,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.2966,-1.784,-2.0806,True,,-31.05721499,-3.88215187375,-19.47365913,-2.43420739125,-3.88215187375,-2.43420739125,-0.0,-0.0,,0.0914320312500001,False,4.32509215,7.86087011,24.071701,90.0,90.0,90.0,818.4134639285963,
0.0,2dm-6165,2dm-5818,mp-10188,bottom-up,Ru3S4,Ru3 S4,A3B4,Ru-S,2,mp-10188_sub_round2highcri2_new-relax,187,P-6m2,Ru|S,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-44.87259691,-6.410370987142857,-38.24272083,-5.463245832857143,-6.410370987142857,-5.463245832857143,2.7e-06,2.7e-06,,0.39527885071428503,False,3.15724394,3.1572441236108353,29.348926,90.0,90.0,60.00000192376556,253.36064458532664,
0.0,2dm-6166,2dm-3819,mp-1077369,bottom-up,KSn2,K1 Sn2,AB2,K-Sn,2,mp-1077369_sub_round2highcri2_new-relax,99,P4mm,K|Sn,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-7.27560784,-2.4252026133333335,-1.20757115,-0.40252371666666664,-2.4252026133333335,-0.40252371666666664,-0.006585,-0.006585,,0.8627282558333333,False,3.15096225,3.15096225,24.320905,90.0,90.0,90.0,241.47163996410384,
0.0,2dm-6167,2dm-3108,mp-1077299,bottom-up,MnN2,Mn1 N2,AB2,Mn-N,2,mp-1077299_sub_round2highcri2_new-relax,187,P-6m2,Mn|N,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-49.79920105,-8.299866841666667,-44.43483187,-7.405805311666666,-8.299866841666667,-7.405805311666666,-0.023667,-0.023667,,0.37672360420666706,False,2.747940306220098,2.747940392095266,26.361247,90.0,90.0,60.02145204014079,172.426901044815,
0.0,2dm-6168,2dm-3023,mp-1070580,bottom-up,Al3Fe2,Al3 Fe2,A2B3,Al-Fe,2,mp-1070580_sub_round2highcri2_new-relax,123,P4/mmm,Al|Fe,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-28.6287444,-5.725748879999999,-21.32778353,-4.265556706,-5.725748879999999,-4.265556706,0.0001429,0.0001429,,0.19979582340000057,False,2.89368778,2.89368778,25.544133,90.0,90.0,90.0,213.891983227744,
0.19210000000000016,2dm-6169,2dm-3241,mp-1078313,bottom-up,NiAs2,As2 Ni1,AB2,As-Ni,2,mp-1078313_sub_round2highcri2_new-relax,157,P31m,As|Ni,157,P31m,3m,trigonal,spglib,P 3 -2,0.19210000000000016,-1.9683,-2.1604,False,,-45.59099415,-5.0656660166666665,-33.9538874,-3.7726541555555553,-5.0656660166666665,-3.7726541555555553,-0.0,-0.0,,0.21853338000000022,False,5.8164381800000005,5.816578991464362,23.849595,90.0,90.0,119.99920239603244,698.7790525464541,
0.0,2dm-6170,2dm-3281,mp-1064405,bottom-up,ZnSb,Sb1 Zn1,AB,Sb-Zn,2,mp-1064405_sub_round2highcri2_new-relax,156,P3m1,Sb|Zn,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,,-4.40775635,-2.203878175,-1.23437868,-0.61718934,-2.203878175,-0.61718934,-0.0118503,-0.0118503,,0.5233346406250003,False,4.470391401165723,4.470391495304667,20.274504,90.0,90.0,120.37489752491851,349.55772879732,
0.0015000000000000568,2dm-6171,2dm-3112,mp-1077288,bottom-up,Rb2I,I1 Rb2,AB2,I-Rb,2,mp-1077288_sub_round2highcri2_new-relax,51,Pmma,I|Rb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0015000000000000568,-0.7765,-0.778,False,,-11.85804651,-1.9763410849999998,-6.11949571,-1.0199159516666667,-1.9763410849999998,-1.0199159516666667,3.43e-05,3.43e-05,,0.1857092983333335,False,5.465577,9.21309647,23.993148,90.0,90.0,90.0,1208.1722842714087,
0.061799999999999855,2dm-6172,2dm-3361,mp-1063118,bottom-up,Pb2O,O1 Pb2,AB2,O-Pb,2,mp-1063118_sub_round2highcri2_new-relax,8,Cm,O|Pb,8,Cm,m,monoclinic,spglib,C -2y,0.061799999999999855,-1.473,-1.5348,False,,-13.37029036,-4.456763453333333,-8.57153024,-2.8571767466666667,-4.456763453333333,-2.8571767466666667,0.0,0.0,,0.4179661266666672,False,3.4631125400000027,3.4556212473277155,22.806944,90.0,90.0,120.07175076814582,236.19789111519316,
0.0,2dm-6173,2dm-3281,mp-1064405,bottom-up,CdSb,Cd1 Sb1,AB,Cd-Sb,2,mp-1064405_sub_round2highcri2_new-relax,156,P3m1,Cd|Sb,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,,-4.04458409,-2.022292045,-0.90200192,-0.45100096,-2.022292045,-0.45100096,0.9448921,0.9448921,,0.5444783593750002,False,4.802456740537872,4.802456870351613,20.274504,90.0,90.0,120.23999502150852,403.973094508852,
0.0,2dm-6174,2dm-3052,mp-1077525,bottom-up,U2Se,Se1 U2,AB2,Se-U,2,mp-1077525_sub_round2highcri2_new-relax,13,P2/c,Se|U,13,P2/c,2/m,monoclinic,spglib,-P 2yc,0.0,,,False,,-50.94074234,-8.490123723333333,-42.02913175,-7.004855291666666,-8.490123723333333,-7.004855291666666,3.7822163,3.7822163,,0.8602022866666665,False,6.466334585148367,7.011187424778148,20.206464,90.0,90.0,74.31318817766872,881.9732343543461,
1.0352999999999999,2dm-6175,2dm-3115,mp-1016240,bottom-up,Be3C,Be3 C1,AB3,Be-C,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Be|C,99,P4mm,4mm,tetragonal,spglib,P 4 -2,1.0352999999999999,-1.9739,-3.0092,False,,-17.88375276,-4.47093819,-15.94715933,-3.9867898325,-4.47093819,-3.9867898325,0.0,0.0,,0.8150613337500001,False,2.84654202,2.84697393,22.353476,90.0,90.0,90.0,181.1532607090096,
0.0,2dm-6176,2dm-3168,mp-1071768,bottom-up,TbSi2,Si2 Tb1,AB2,Si-Tb,2,mp-1071768_sub_round2highcri2_new-relax,123,P4/mmm,Si|Tb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-14.61879255,-4.87293085,-12.28708881,-4.09569627,-4.87293085,-4.09569627,-0.0001599,-0.0001599,,0.8455873699999996,False,3.86546581,3.86546581,22.621078,90.0,90.0,90.0,338.00020978602066,
0.0,2dm-6177,2dm-3262,mp-1039263,bottom-up,BeBi2,Be1 Bi2,AB2,Be-Bi,2,mp-1039263_sub_round2highcri2_new-relax,12,C2/m,Be|Bi,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-20.78864978,-3.4647749633333333,-11.95084199,-1.9918069983333335,-3.4647749633333333,-1.9918069983333335,-1e-07,-1e-07,,0.38159180500000023,False,3.69515115,6.560570268745283,24.980012,90.0,90.0,73.64319154015938,581.0632835648572,
0.0,2dm-6178,2dm-3055,mp-1038761,bottom-up,BaAs,As1 Ba1,AB,As-Ba,2,mp-1038761_sub_round2highcri2_new-relax,25,Pmm2,As|Ba,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-21.9052968,-3.6508827999999998,-17.37187348,-2.8953122466666668,-3.6508827999999998,-2.8953122466666668,0.2694561,0.2694561,,0.5977805870679012,False,5.32711189,4.33350141,27.11141,90.0,90.0,90.0,625.8681710102844,
0.0,2dm-6179,2dm-5550,mp-1025472,bottom-up,NpS3,Np1 S3,AB3,Np-S,2,mp-1025472_sub_round2highcri2_new-relax,51,Pmma,Np|S,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-54.57708338,-6.8221354225,-50.54321236,-6.317901545,-6.8221354225,-6.317901545,7.2100641,7.2100641,,0.24121362572916727,False,3.55302429,3.5789733,30.582361,90.0,90.0,90.0,388.8907788031573,
0.005999999999999783,2dm-6180,2dm-3242,mp-1021511,bottom-up,HgTe,Hg1 Te1,AB,Hg-Te,2,mp-1021511_sub_round2highcri2_new-relax,156,P3m1,Hg|Te,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.005999999999999783,-3.9079,-3.9139,True,,-3.42697913,-1.713489565,-0.91574172,-0.45787086,-1.713489565,-0.45787086,-0.0,-0.0,,0.17816166499999997,False,4.73408437,4.734084031413861,20.16693,90.0,90.0,120.00000229601798,391.419419570067,
0.0,2dm-6181,2dm-3427,mp-1014509,bottom-up,Bi2W3,Bi2 W3,A2B3,Bi-W,2,mp-1014509_sub_round2highcri2_new-relax,8,Cm,Bi|W,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,,-42.84116425,-8.56823285,-33.64350789,-6.728701578000001,-8.56823285,-6.728701578000001,4e-07,4e-07,,0.7668407960000003,False,4.407749932220445,4.410683413119255,22.034252,90.0,90.0,66.7210079790398,393.4988769916661,
0.0,2dm-6182,2dm-3164,mp-1077823,bottom-up,SO2,O2 S1,AB2,O-S,2,mp-1077823_sub_round2highcri2_new-relax,59,Pmmn,O|S,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-26.50817684,-4.418029473333333,-24.19426408,-4.032377346666666,-4.418029473333333,-4.032377346666666,4.69e-05,4.69e-05,,1.3181482383333334,False,2.58796501,3.09149622,24.161191,90.0,90.0,90.0,193.3060553638181,
0.0,2dm-6183,2dm-3323,mp-1064272,bottom-up,KSb3,K1 Sb3,AB3,K-Sb,2,mp-1064272_sub_round2highcri2_new-relax,10,P2/m,K|Sb,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,,-11.81233717,-2.9530842925,-8.17654886,-2.044137215,-2.9530842925,-2.044137215,-1.7e-06,-1.7e-06,,0.6418238925000006,False,7.2116398005256395,8.268130072132427,20.0,90.0,90.0,119.88509259477848,1033.9597983169147,
0.0,2dm-6184,2dm-3108,mp-1077299,bottom-up,TcN2,N2 Tc1,AB2,N-Tc,2,mp-1077299_sub_round2highcri2_new-relax,187,P-6m2,N|Tc,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-52.17567566,-8.695945943333333,-47.72710901,-7.954518168333333,-8.695945943333333,-7.954518168333333,4.46e-05,4.46e-05,,0.18163911031777857,False,2.869274234728237,2.8692743316934446,26.361247,90.0,90.0,60.061714142051315,188.0660720029133,
0.0,2dm-6185,2dm-3127,mp-1065860,bottom-up,TeN,N1 Te1,AB,N-Te,2,mp-1065860_sub_round2highcri2_new-relax,11,P2_1/m,N|Te,11,P2_1/m,2/m,monoclinic,spglib,-P 2yb,0.0,,,False,,-18.74526287,-4.6863157175,-17.57557327,-4.3938933175,-4.6863157175,-4.3938933175,4e-07,4e-07,,0.8611279413099995,False,3.1824394021385145,3.820139864370881,22.849215,90.0,90.0,90.39714371999541,277.7795422024931,
0.8907000000000003,2dm-6186,2dm-3352,mp-1071032,bottom-up,SnSe2,Se2 Sn1,AB2,Se-Sn,2,mp-1071032_sub_round2highcri2_new-relax,115,P-4m2,Se|Sn,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.8907000000000003,-2.3798,-3.2705,False,,-11.82999389,-3.943331296666667,-8.89003691,-2.9633456366666664,-3.943331296666667,-2.9633456366666664,0.0,0.0,,0.06326306666666692,False,3.92924544,3.92924544,22.855457,90.0,90.0,90.0,352.8647087371385,
0.0,2dm-6187,2dm-3308,mp-1025100,bottom-up,YPb5,Pb5 Y1,AB5,Pb-Y,2,mp-1025100_sub_round2highcri2_new-relax,47,Pmmm,Pb|Y,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-24.3730744,-4.062179066666666,-11.87468741,-1.9791145683333333,-4.062179066666666,-1.9791145683333333,0.0005311,0.0005311,,0.30233774000000047,False,4.30788935,7.0038208,23.460598,90.0,90.0,90.0,707.8457735565743,
0.0,2dm-6188,2dm-3427,mp-1014509,bottom-up,Mo3P2,Mo3 P2,A2B3,Mo-P,2,mp-1014509_sub_round2highcri2_new-relax,12,C2/m,Mo|P,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-42.36141212,-8.472282424,-36.11510677,-7.223021353999999,-8.472282424,-7.223021353999999,0.0005967,0.0005967,,0.7343070750000003,False,4.985037037540607,3.3234235397843443,22.034252,90.0,90.0,70.52837785522003,344.1716198107754,
0.0,2dm-6189,2dm-3049,mp-1019239,bottom-up,PtN2,N2 Pt1,AB2,N-Pt,2,mp-1019239_sub_round2highcri2_new-relax,47,Pmmm,N|Pt,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-21.60406722,-7.20135574,-19.30149485,-6.433831616666667,-7.20135574,-6.433831616666667,1.3e-06,1.3e-06,,0.1192353517466671,False,2.77214649,4.921159,20.0,90.0,90.0,90.0,272.8434729716382,
0.0,2dm-6190,2dm-3112,mp-1077288,bottom-up,Li2Br,Br1 Li2,AB2,Br-Li,2,mp-1077288_sub_round2highcri2_new-relax,51,Pmma,Br|Li,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,,,-12.33361552,-2.0556025866666667,,-2.0556025866666667,-0.0021969,-0.0021969,,,False,3.67009978,6.22104402,23.993148,90.0,90.0,90.0,547.8080110882503,
0.0,2dm-6191,2dm-3265,mp-1071152,bottom-up,SrC2,C2 Sr1,AB2,C-Sr,2,mp-1071152_sub_round2highcri2_new-relax,67,Cmme,C|Sr,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,0.0,,,False,,-34.23644756,-5.706074593333334,-32.33255585,-5.388759308333333,-5.706074593333334,-5.388759308333333,0.0085771,0.0085771,,1.0053950716666664,False,4.52353206,4.686904481813441,23.148083,90.0,90.0,118.85347892319218,429.8449530536488,
0.3771000000000002,2dm-6192,2dm-3240,mp-1023900,bottom-up,SiSe,Se1 Si1,AB,Se-Si,2,mp-1023900_sub_round2highcri2_new-relax,53,Pmna,Se|Si,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.3771000000000002,-1.7181,-2.0952,True,,-37.90239196,-4.737798995,-36.01163045,-4.50145380625,-4.737798995,-4.50145380625,0.0,0.0,,0.05905071249999949,False,3.99947347,7.04765371,24.071701,90.0,90.0,90.0,678.5067261399023,
0.0,2dm-6193,2dm-3055,mp-1038761,bottom-up,BaSb,Ba1 Sb1,AB,Ba-Sb,2,mp-1038761_sub_round2highcri2_new-relax,25,Pmm2,Ba|Sb,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-20.35675387,-3.3927923116666663,-14.74142917,-2.4569048616666667,-3.3927923116666663,-2.4569048616666667,0.1057345,0.1057345,,0.610376813511905,False,5.88381536,4.59895936,27.11141,90.0,90.0,90.0,733.6192393469125,
4.0778,2dm-6194,2dm-3215,mp-1064979,bottom-up,LiI,I1 Li1,AB,I-Li,2,mp-1064979_sub_round2highcri2_new-relax,123,P4/mmm,I|Li,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,4.0778,-0.3586,-4.4364,False,,-5.61475746,-2.80737873,-4.53424733,-2.267123665,-2.80737873,-2.267123665,-0.0,-0.0,,0.1418447249999999,False,4.02917319,4.02917319,20.0,90.0,90.0,90.0,324.6847319002955,
0.0,2dm-6195,2dm-3115,mp-1016240,bottom-up,Mg3Ge,Ge1 Mg3,AB3,Ge-Mg,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Ge|Mg,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-8.24654077,-2.0616351925,-0.17435656,-0.04358914,-2.0616351925,-0.04358914,-0.0008717,-0.0008717,,0.49986942000000045,False,4.08993229,4.08846912,22.353476,90.0,90.0,90.0,373.7850319559861,
0.0,2dm-6196,2dm-3014,mp-1066821,bottom-up,TeN,N1 Te1,AB,N-Te,2,mp-1066821_sub_round2highcri2_new-relax,129,P4/nmm,N|Te,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,,-18.86224284,-4.71556071,-17.47039236,-4.36759809,-4.71556071,-4.36759809,4.6e-06,4.6e-06,,0.8318829488099997,False,4.20563889,4.20563889,21.297207,90.0,90.0,90.0,376.69218657267794,
0.0,2dm-6197,2dm-3055,mp-1038761,bottom-up,MgP,Mg1 P1,AB,Mg-P,2,mp-1038761_sub_round2highcri2_new-novdwstatic,25,Pmm2,Mg|P,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-20.80178096,-3.466963493333333,-15.30356038,-2.5505933966666667,-3.466963493333333,-2.5505933966666667,-2.5e-06,-2.5e-06,,0.6159409411666665,False,4.545722,3.615233,27.11141,90.0,90.0,90.0,445.5446875275551,
0.0,2dm-6198,2dm-3348,mp-1039120,bottom-up,BaMg,Ba1 Mg1,AB,Ba-Mg,2,mp-1039120_sub_round2highcri2_new-relax,164,P-3m1,Ba|Mg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-5.76835288,-1.44208822,0.58262321,0.1456558025,-1.44208822,0.1456558025,-0.0148607,-0.0148607,,0.38428014312500003,False,4.11495366,4.114953196714736,28.784137,90.0,90.0,120.00000372430809,422.09837209399245,
0.0,2dm-6199,2dm-3262,mp-1039263,bottom-up,SrP2,P2 Sr1,AB2,P-Sr,2,mp-1039263_sub_round2highcri2_new-relax,12,C2/m,P|Sr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-27.82277546,-4.637129243333333,-25.05429003,-4.175715005,-4.637129243333333,-4.175715005,-6.7e-06,-6.7e-06,,0.3220992520000001,False,4.4537587,7.454334100217476,24.980012,90.0,90.0,72.6182832053241,791.4606957362178,
0.0,2dm-6200,2dm-3308,mp-1025100,bottom-up,YSi5,Si5 Y1,AB5,Si-Y,2,mp-1025100_sub_round2highcri2_new-relax,47,Pmmm,Si|Y,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-31.71089733,-5.285149555,-28.8015546,-4.8002591,-5.285149555,-4.8002591,8e-07,8e-07,,0.5974611683333331,False,3.32267006,6.24436881,23.460598,90.0,90.0,90.0,486.7599544806187,
0.0,2dm-6201,2dm-3115,mp-1016240,bottom-up,Mg3Pb,Mg3 Pb1,AB3,Mg-Pb,2,mp-1016240_sub_round2highcri2_new-relax,25,Pmm2,Mg|Pb,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-7.26638395,-1.8165959875,0.56330377,0.1408259425,-1.8165959875,0.1408259425,5.8e-06,5.8e-06,,0.35574660000000025,False,4.37521174,4.25616928,22.353476,90.0,90.0,90.0,416.25842308558407,
0.9190999999999998,2dm-6202,2dm-3243,mp-1018891,bottom-up,PtBr2,Br2 Pt1,AB2,Br-Pt,2,mp-1018891_sub_round2highcri2_new-relax,53,Pmna,Br|Pt,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.9190999999999998,-2.7743,-3.6934,False,,-19.79735895,-3.299559825,-15.06115413,-2.510192355,-3.299559825,-2.510192355,-0.0,-0.0,,0.03741797074074116,False,4.08241555,6.84492772,22.605336,90.0,90.0,90.0,631.6798779250812,
0.9429999999999998,2dm-6203,2dm-3415,mp-1078607,bottom-up,TeAs,As1 Te1,AB,As-Te,2,mp-1078607_sub_round2highcri2_new-relax,14,P2_1/c,As|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.9429999999999998,-1.8492,-2.7922,True,,-30.85037267,-3.85629658375,-27.52256943,-3.44032117875,-3.85629658375,-3.44032117875,-0.0,-0.0,,0.056499540416666605,False,7.3765048,7.23136975,22.0755,90.0,90.0,90.0,1177.55647941409,
1.9204999999999999,2dm-6204,2dm-3415,mp-1078607,bottom-up,PS,P1 S1,AB,P-S,2,mp-1078607_sub_round2highcri2_new-relax,14,P2_1/c,P|S,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.9204999999999999,-1.7705,-3.691,True,,-39.141794,-4.89272425,-38.56453163,-4.82056645375,-4.89272425,-4.82056645375,-0.0,-0.0,,0.035034584804687796,False,6.16381191,6.65548713,22.0755,90.0,90.0,90.0,905.6070078507311,
1.1723999999999997,2dm-6205,2dm-3243,mp-1018891,bottom-up,PtCl2,Cl2 Pt1,AB2,Cl-Pt,2,mp-1018891_sub_round2highcri2_new-relax,53,Pmna,Cl|Pt,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,1.1723999999999997,-2.8655,-4.0379,False,,-21.5867375,-3.5977895833333338,-16.83404402,-2.8056740033333334,-3.5977895833333338,-2.8056740033333334,-0.0,-0.0,,0.023115801111111,False,4.02199739,6.45246879,22.605336,90.0,90.0,90.0,586.6494443652707,
0.0,2dm-6206,2dm-3427,mp-1014509,bottom-up,Bi2Mo3,Bi2 Mo3,A2B3,Bi-Mo,2,mp-1014509_sub_round2highcri2_new-relax,8,Cm,Bi|Mo,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,,-37.62381785,-7.52476357,-27.88148511,-5.576297022,-7.52476357,-5.576297022,3.4e-06,3.4e-06,,0.5519402399999995,False,4.3577144716446075,4.850464859958309,22.034252,90.0,90.0,56.07279462778507,386.44378339543147,
0.0,2dm-6207,2dm-3366,mp-1025406,bottom-up,LiSb3,Li1 Sb3,AB3,Li-Sb,2,mp-1025406_sub_round2highcri2_new-relax,187,P-6m2,Li|Sb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-13.54091173,-3.3852279325,-10.9101991,-2.727549775,-3.3852279325,-2.727549775,2.48e-05,2.48e-05,,0.4001878733333335,False,4.93685511,4.936856056413143,22.300729,90.0,90.0,119.99999372550137,470.7069009547567,
0.0,2dm-6208,2dm-3348,mp-1039120,bottom-up,BaSr,Ba1 Sr1,AB,Ba-Sr,2,mp-1039120_sub_round2highcri2_new-relax,164,P-3m1,Ba|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-6.47366882,-1.618417205,-0.86262171,-0.2156554275,-1.618417205,-0.2156554275,0.1934792,0.1934792,,0.1868621399999999,False,4.31332183,4.313321316997101,28.784137,90.0,90.0,120.00000385763107,463.7751803538966,
0.0,2dm-6209,2dm-3372,mp-1018648,bottom-up,AgBi2,Ag1 Bi2,AB2,Ag-Bi,2,mp-1018648_sub_round2highcri2_new-relax,47,Pmmm,Ag|Bi,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-9.82708676,-3.2756955866666666,-3.8556218,-1.2852072666666667,-3.2756955866666666,-1.2852072666666667,-2e-07,-2e-07,,0.2670460833333337,False,3.29633906,4.73967665,20.816747,90.0,90.0,90.0,325.23213859741264,
0.0,2dm-6210,2dm-3386,mp-1018127,bottom-up,TbBi2,Bi2 Tb1,AB2,Bi-Tb,2,mp-1018127_sub_round2highcri2_new-relax,21,C222,Bi|Tb,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-12.98504192,-4.328347306666667,-7.44219001,-2.4807300033333335,-4.328347306666667,-2.4807300033333335,-2e-07,-2e-07,,0.3948055916666666,False,3.45203909,3.5615600495882243,24.923409,90.0,90.0,118.98787896751624,268.03628758473394,
0.0,2dm-6211,2dm-3420,mp-1018112,bottom-up,LaAs2,As2 La1,AB2,As-La,2,mp-1018112_sub_round2highcri2_new-relax,21,C222,As|La,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-13.96902932,-4.656343106666667,-12.32343224,-4.107810746666667,-4.656343106666667,-4.107810746666667,0.0124821,0.0124821,,1.1521207833333325,False,3.19580271,3.3007680995758775,24.904261,90.0,90.0,118.95351401251273,229.87038342821307,
0.0,2dm-6212,2dm-3788,mp-1077369,bottom-up,LiC2,C2 Li1,AB2,C-Li,2,mp-1077369_sub_round2highcri2_new-relax,129,P4/nmm,C|Li,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.0,,,False,,-32.59570667,-5.432617778333333,-32.0105204,-5.335086733333333,-5.432617778333333,-5.335086733333333,1.9959643,1.9959643,,1.3602653711111108,False,3.33532939,3.33532939,24.906801,90.0,90.0,90.0,277.0737684759373,
1.4646999999999997,2dm-6213,2dm-3323,mp-1064272,bottom-up,LiP3,Li1 P3,AB3,Li-P,2,mp-1064272_sub_round2highcri2_new-relax,10,P2/m,Li|P,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.4646999999999997,-3.0892,-4.5539,True,,-16.66859421,-4.1671485525,-15.74359345,-3.9358983625,-4.1671485525,-3.9358983625,0.0,0.0,,0.6699590993303577,False,5.5516603862159934,7.551285960714583,20.0,90.0,90.0,116.78483812029188,748.4827913426584,
0.0,2dm-6215,2dm-3112,mp-1077288,bottom-up,K2Cl,Cl1 K2,AB2,Cl-K,2,mp-1077288_sub_round2highcri2_new-relax,51,Pmma,Cl|K,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-14.75091074,-2.4584851233333334,-8.15668268,-1.3594471133333332,-2.4584851233333334,-1.3594471133333332,0.4387961,0.4387961,,0.19731629666666706,False,4.50960729,8.31553146,23.993148,90.0,90.0,90.0,899.737802512354,
0.0,2dm-6216,2dm-3427,mp-1014509,bottom-up,Cr3As2,As2 Cr3,A2B3,As-Cr,2,mp-1014509_sub_round2highcri2_new-relax,12,C2/m,As|Cr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-37.49031407,-7.498062813999999,-29.62760005,-5.9255200100000005,-7.498062813999999,-5.9255200100000005,1.1490603,1.1490603,,0.3016353070000015,False,4.339653771368138,3.0141296166429985,22.034252,90.0,90.0,69.67910326927975,270.27638743465025,
0.0,2dm-6217,2dm-3198,mp-1065933,bottom-up,LaI,I1 La1,AB,I-La,2,mp-1065933_sub_round2highcri2_new-relax,164,P-3m1,I|La,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-16.56463402,-4.141158505,-13.4670905,-3.366772625,-4.141158505,-3.366772625,1.5713239,1.5713239,,0.16634349000000004,False,4.12455057,4.124550744800602,27.090311,90.0,90.0,120.00000761791311,399.11483716394736,
0.0,2dm-6218,2dm-3055,mp-1038761,bottom-up,SrP,P1 Sr1,AB,P-Sr,2,mp-1038761_sub_round2highcri2_new-relax,25,Pmm2,P|Sr,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-22.65820164,-3.7763669400000004,-18.71151634,-3.1185860566666666,-3.7763669400000004,-3.1185860566666666,0.3819006,0.3819006,,0.8211304125000001,False,4.98954625,3.97782428,27.11141,90.0,90.0,90.0,538.0947461577167,
0.0,2dm-6219,2dm-3345,mp-1018159,bottom-up,ErBi2,Bi2 Er1,AB2,Bi-Er,2,mp-1018159_sub_round2highcri2_new-relax,21,C222,Bi|Er,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-12.89448064,-4.298160213333333,-7.28354009,-2.4278466966666667,-4.298160213333333,-2.4278466966666667,-1.1e-06,-1.1e-06,,0.3578104516666665,False,3.42116155,3.539454653896723,24.897091,90.0,90.0,118.90046522813665,263.93388391616287,
0.6848999999999998,2dm-6220,2dm-3352,mp-1071032,bottom-up,PbS2,Pb1 S2,AB2,Pb-S,2,mp-1071032_sub_round2highcri2_new-relax,115,P-4m2,Pb|S,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.6848999999999998,-3.2887,-3.9736,False,,-11.68930425,-3.8964347499999996,-9.36280052,-3.120933506666667,-3.8964347499999996,-3.120933506666667,0.0,0.0,,0.38267270666666686,False,3.89951001,3.89951001,22.855457,90.0,90.0,90.0,347.5441546834429,
0.0,2dm-6221,2dm-3281,mp-1064405,bottom-up,CdBi,Bi1 Cd1,AB,Bi-Cd,2,mp-1064405_sub_round2highcri2_new-relax,156,P3m1,Bi|Cd,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,,-3.65934725,-1.829673625,0.71841812,0.35920906,-1.829673625,0.35920906,0.9573658,0.9573658,,0.5768160200000001,False,4.961284141773271,4.961284281267636,20.274504,90.0,90.0,119.99267207034416,432.21630618820984,
4.8533,2dm-6222,2dm-3215,mp-1064979,bottom-up,KF,F1 K1,AB,F-K,2,mp-1064979_sub_round2highcri2_new-relax,123,P4/mmm,F|K,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,4.8533,-0.5583,-5.4116,True,,-8.12060422,-4.06030211,-5.7780208,-2.8890104,-4.06030211,-2.8890104,-0.0,-0.0,,0.1555109899999998,False,3.64459103,3.64459103,20.0,90.0,90.0,90.0,265.6608755191292,
1.5177,2dm-6223,2dm-3415,mp-1078607,bottom-up,PSe,P1 Se1,AB,P-Se,2,mp-1078607_sub_round2highcri2_new-relax,14,P2_1/c,P|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.5177,-2.0369,-3.5546,True,,-35.93684575,-4.49210571875,-34.45584918,-4.3069811475,-4.49210571875,-4.3069811475,-0.0,-0.0,,0.03489449249999943,False,6.58071412,6.6568306,22.0755,90.0,90.0,90.0,967.0547865089496,
0.0,2dm-6224,2dm-3272,mp-1021323,bottom-up,RbC12,C12 Rb1,AB12,C-Rb,2,mp-1021323_sub_round2highcri2_new-relax,191,P6/mmm,C|Rb,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,,-111.80248099,-8.600190845384615,-111.22568777,-8.555822136153846,-8.600190845384615,-8.555822136153846,-2.21e-05,-2.21e-05,,0.013893304230769843,False,4.28894951,4.288950111523552,23.785746,90.0,90.0,120.00000286264459,378.92156678036616,
0.0,2dm-6225,,mp-1060143,bottom-up,MgU,Mg1 U1,AB,Mg-U,2,mp-1060143_sub_round2highcri2_new-relax,156,P3m1,Mg|U,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,,-11.46415097,-5.732075485,-7.55884166,-3.77942083,-5.732075485,-3.77942083,2.1186012,2.1186012,,0.7202437999999995,False,2.92741494,2.9274151344589936,23.108247,90.0,90.0,60.000002197382805,171.50083583422196,
0.0,2dm-6226,2dm-3187,mp-1039088,bottom-up,Ca5Ce,Ca5 Ce1,AB5,Ca-Ce,2,mp-1039088_sub_round2highcri2_new-relax,8,Cm,Ca|Ce,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,,-13.595865,-2.2659775,-3.12958055,-0.5215967583333333,-2.2659775,-0.5215967583333333,2.0047292,2.0047292,,0.40792558833333326,False,3.77965803,7.390253769085055,25.53339,90.0,90.0,75.18380088934646,689.5011997299824,
0.0,2dm-6227,2dm-3112,mp-1077288,bottom-up,Rb2Br,Br1 Rb2,AB2,Br-Rb,2,mp-1077288_sub_round2highcri2_new-relax,51,Pmma,Br|Rb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-13.07479188,-2.1791319799999997,-7.49926457,-1.2498774283333334,-2.1791319799999997,-1.2498774283333334,0.4090033,0.4090033,,0.19071723666666696,False,5.06128258,8.94549754,23.993148,90.0,90.0,90.0,1086.3063518134047,
0.0,2dm-6228,2dm-3006,mp-1018158,bottom-up,DyP2,Dy1 P2,AB2,Dy-P,2,mp-1018158_sub_round2highcri2_new-relax,21,C222,Dy|P,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-14.55285243,-4.85095081,-12.86276753,-4.287589176666667,-4.85095081,-4.287589176666667,0.0001069,0.0001069,,1.3647056306349201,False,3.1148068400000004,3.4466485122873936,24.915313,90.0,90.0,116.86309044946816,238.61764241631764,
0.7675999999999998,2dm-6229,2dm-3263,mp-1017565,bottom-up,Al2Se3,Al2 Se3,A2B3,Al-Se,2,mp-1017565_sub_round2highcri2_new-static,164,P-3m1,Al|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.7675999999999998,-2.0044,-2.772,False,,-21.86769227,-4.373538454,-20.31733405,-4.0634668099999995,-4.373538454,-4.0634668099999995,-0.0,-0.0,,0.061192804000000045,False,3.697865,3.6978638581970533,26.456756,90.0,90.0,120.00000126851715,313.3063435863994,
5.3340000000000005,2dm-6230,2dm-3215,mp-1064979,bottom-up,LiCl,Cl1 Li1,AB,Cl-Li,2,mp-1064979_sub_round2highcri2_new-relax,123,P4/mmm,Cl|Li,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,5.3340000000000005,-0.3001,-5.6341,False,,-7.15792356,-3.57896178,-6.18326245,-3.091631225,-3.57896178,-3.091631225,0.0,0.0,,0.10923048499999988,False,3.43269921,3.43269921,20.0,90.0,90.0,90.0,235.66847732669248,
0.0015999999999998238,2dm-6231,2dm-5533,mp-1024947,bottom-up,YbP2,P2 Yb1,AB2,P-Yb,2,mp-1024947_sub_round2highcri2_new-relax,25,Pmm2,P|Yb,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0015999999999998238,-2.6816,-2.6832,True,,-13.61764417,-4.539214723333333,-11.67750825,-3.8925027500000002,-4.539214723333333,-3.8925027500000002,-0.0,-0.0,,0.1439591795833337,False,3.4257314,4.76005571,22.994808,90.0,90.0,90.0,374.96879892177344,
0.0,2dm-6232,2dm-3012,mp-1064840,bottom-up,SeN,N1 Se1,AB,N-Se,2,mp-1064840_sub_round2highcri2_new-relax,12,C2/m,N|Se,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-18.86734991,-4.7168374775,-18.06916889,-4.5172922225,-4.7168374775,-4.5172922225,-8e-07,-8e-07,,1.0041483220131244,False,3.2126004909810315,3.212600463424767,23.436881,90.0,90.0,88.15639567804303,241.76219510511274,
0.0,2dm-6233,2dm-3348,mp-1039120,bottom-up,MgBe,Be1 Mg1,AB,Be-Mg,2,mp-1039120_sub_round2highcri2_new-relax,164,P-3m1,Be|Mg,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-8.45251826,-2.113129565,-3.29071696,-0.82267924,-2.113129565,-0.82267924,4.87e-05,4.87e-05,,0.5603431325000003,False,2.87385455,2.873854485745466,28.784137,90.0,90.0,120.00000085471281,205.87963965710128,
1.1906000000000003,2dm-6234,2dm-3243,mp-1018891,bottom-up,PtF2,F2 Pt1,AB2,F-Pt,2,mp-1018891_sub_round2highcri2_new-relax,53,Pmna,F|Pt,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,1.1906000000000003,-3.9823,-5.1729,True,,-24.883103,-4.147183833333333,-17.90799853,-2.9846664216666667,-4.147183833333333,-2.9846664216666667,0.0,0.0,,0.1397305941666671,False,3.88225727,5.61137011,22.605336,90.0,90.0,90.0,492.4523259340142,
0.0,2dm-6235,2dm-3171,mp-1039304,bottom-up,Ba2Ce,Ba2 Ce1,AB2,Ba-Ce,2,mp-1039304_sub_round2highcri2_new-relax,12,C2/m,Ba|Ce,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-17.01178275,-2.835297125,-8.2058715,-1.36764525,-2.835297125,-1.36764525,1.3568816,1.3568816,,0.42587305833333344,False,4.18729799,7.015212219544479,26.048837,90.0,90.0,72.63582129915747,730.3075384210135,
0.38259999999999983,2dm-6236,2dm-3219,mp-1078610,bottom-up,EuSn3,Eu1 Sn3,AB3,Eu-Sn,2,mp-1078610_sub_round2highcri2_new-relax,191,P6/mmm,Eu|Sn,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.38259999999999983,-1.7853,-2.1679,False,,-21.75986977,-5.4399674425,-11.4205439,-2.855135975,-5.4399674425,-2.855135975,6.9987735,6.9987735,,0.6174080625,False,6.35892924,6.358305622956123,20.0,90.0,90.0,120.00324448433548,700.2801551896089,
0.0,2dm-6237,2dm-3501,mp-1074652,bottom-up,Mg2Pb,Mg2 Pb1,AB2,Mg-Pb,2,mp-1074652_sub_round2highcri2_new-relax,2,P-1,Mg|Pb,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,,-24.47502237,-2.0395851975,-1.22126093,-0.10177174416666666,-2.0395851975,-0.10177174416666666,9.7e-06,9.7e-06,,0.3220932658333333,False,6.307086831496505,6.041333826052257,28.824571,90.0,90.0,134.23210195031143,786.9601545710419,
0.0,2dm-6238,2dm-3006,mp-1018158,bottom-up,DyBi2,Bi2 Dy1,AB2,Bi-Dy,2,mp-1018158_sub_round2highcri2_new-relax,21,C222,Bi|Dy,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-12.95294047,-4.317646823333333,-7.3862579,-2.462085966666667,-4.317646823333333,-2.462085966666667,-2e-07,-2e-07,,0.3823175250000004,False,3.44444796,3.553915687491978,24.915313,90.0,90.0,118.98619467460966,266.79048840618975,
0.0,2dm-6239,2dm-3180,mp-1072244,bottom-up,EuSe,Eu1 Se1,AB,Eu-Se,2,mp-1072244_sub_round2highcri2_new-relax,123,P4/mmm,Eu|Se,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-52.6030633,-8.767177216666667,-42.72211599,-7.1203526649999995,-8.767177216666667,-7.1203526649999995,21.0088193,21.0088193,,0.1721390783333323,False,4.260566221432878,4.260566319913005,25.905649,90.0,90.0,90.1706089443273,470.2482644053979,
0.0,2dm-6240,2dm-3049,mp-1019239,bottom-up,NiN2,N2 Ni1,AB2,N-Ni,2,mp-1019239_sub_round2highcri2_new-relax,47,Pmmm,N|Ni,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-21.63665476,-7.212218253333333,-17.91227088,-5.97075696,-7.212218253333333,-5.97075696,0.0011178,0.0011178,,0.04387138534444546,False,2.83277861,4.63623575,20.0,90.0,90.0,90.0,262.66858927034616,
0.0,2dm-6241,2dm-3420,mp-1018112,bottom-up,ScBi2,Bi2 Sc1,AB2,Bi-Sc,2,mp-1018112_sub_round2highcri2_new-relax,21,C222,Bi|Sc,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-14.62770216,-4.87590072,-8.82308379,-2.94102793,-4.87590072,-2.94102793,8.14e-05,8.14e-05,,0.27076592166666646,False,3.4091839,3.4757650876891186,24.904261,90.0,90.0,119.36832755832057,257.17837206019317,
0.043400000000000105,2dm-6242,2dm-3501,mp-1074652,bottom-up,Ca2Ge,Ca2 Ge1,AB2,Ca-Ge,2,mp-1074652_sub_round2highcri2_new-relax,57,Pbcm,Ca|Ge,57,Pbcm,mmm,orthorhombic,spglib,-P 2c 2b,0.043400000000000105,-1.3979,-1.4413,True,,-31.46640786,-2.622200655,-8.94434478,-0.745362065,-2.622200655,-0.745362065,0.0,0.0,,0.8708486433333338,False,8.132345693347832,8.114160297152749,28.824571,90.0,90.0,89.91384666977588,1902.0493287364013,
0.0,2dm-6243,2dm-3134,mp-1039345,bottom-up,Ca2Ce,Ca2 Ce1,AB2,Ca-Ce,2,mp-1039345_sub_round2highcri2_new-relax,51,Pmma,Ca|Ce,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-17.02160212,-2.836933686666667,-6.77928952,-1.1298815866666667,-2.836933686666667,-1.1298815866666667,4.0374029,4.0374029,,0.48905343000000023,False,3.57297439,5.86514079,27.931777,90.0,90.0,90.0,585.3382583792086,
0.0,2dm-6244,2dm-3112,mp-1077288,bottom-up,Na2Br,Br1 Na2,AB2,Br-Na,2,mp-1077288_sub_round2highcri2_new-relax,51,Pmma,Br|Na,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-13.50378485,-2.2506308083333333,-5.50766194,-0.9179436566666667,-2.2506308083333333,-0.9179436566666667,-1.3e-06,-1.3e-06,,0.22517397999999966,False,4.17333611,7.31262031,23.993148,90.0,90.0,90.0,732.2234280731434,
0.0,2dm-6245,2dm-3132,mp-1025537,bottom-up,TmSe3,Se3 Tm1,AB3,Se-Tm,2,mp-1025537_sub_round2highcri2_new-relax,51,Pmma,Se|Tm,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-36.55172153,-4.56896519125,-31.48672351,-3.93584043875,-4.56896519125,-3.93584043875,-2.54e-05,-2.54e-05,,0.2951986566015625,False,3.81414953,3.84373133,30.381957,90.0,90.0,90.0,445.41668719811577,
0.0,2dm-6246,2dm-3270,mp-1018120,bottom-up,TmP2,P2 Tm1,AB2,P-Tm,2,mp-1018120_sub_round2highcri2_new-relax,21,C222,P|Tm,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-14.5728357,-4.8576119,-12.81504579,-4.27168193,-4.8576119,-4.27168193,0.0001175,0.0001175,,1.308877283968254,False,3.08166998,3.3951393371224174,24.898708,90.0,90.0,116.99003763386152,232.1346088542168,
0.0,2dm-6247,2dm-3241,mp-1078313,bottom-up,As2Pt,As2 Pt1,AB2,As-Pt,2,mp-1078313_sub_round2highcri2_new-relax,157,P31m,As|Pt,157,P31m,3m,trigonal,spglib,P 3 -2,0.0,,,False,,-46.72313373,-5.191459303333334,-39.84241592,-4.426935102222222,-5.191459303333334,-4.426935102222222,0.0519444,0.0519444,,0.45134014416666624,False,6.15030475,6.150469322276686,23.849595,90.0,90.0,119.99911897289917,781.3046123349721,
0.0,2dm-6248,2dm-3171,mp-1039304,bottom-up,CeBe2,Be2 Ce1,AB2,Be-Ce,2,mp-1039304_sub_round2highcri2_new-relax,12,C2/m,Be|Ce,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-21.66222643,-3.6103710716666666,-15.36165998,-2.5602766633333336,-3.6103710716666666,-2.5602766633333336,8.7e-06,8.7e-06,,0.9650053714102564,False,2.84445562,5.341210164189179,26.048837,90.0,90.0,74.55730529437871,381.4678223354161,
0.8237999999999999,2dm-6249,2dm-3277,mp-1017539,bottom-up,CdO,Cd1 O1,AB,Cd-O,2,mp-1017539_sub_round2highcri2_new-relax,187,P-6m2,Cd|O,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.8237999999999999,-3.5006,-4.3244,True,,-7.34764067,-3.673820335,-4.36692757,-2.183463785,-3.673820335,-2.183463785,0.0,0.0,,0.2825670750000002,False,3.66747824,3.667477977016976,20.634921,90.0,90.0,120.00000237204111,240.36348502666849,
0.0,2dm-6250,2dm-3366,mp-1025406,bottom-up,LiBi3,Bi3 Li1,AB3,Bi-Li,2,mp-1025406_sub_round2highcri2_new-relax,187,P-6m2,Bi|Li,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-12.89023487,-3.2225587175,-6.52462804,-1.63115701,-3.2225587175,-1.63115701,3e-07,3e-07,,0.36218405749999993,False,5.09801855,5.098019571583036,22.300729,90.0,90.0,119.99999343609889,501.9409524026781,
0.0,2dm-6251,2dm-3262,mp-1039263,bottom-up,BaBi2,Ba1 Bi2,AB2,Ba-Bi,2,mp-1039263_sub_round2highcri2_new-relax,12,C2/m,Ba|Bi,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-20.66502645,-3.444171075,-10.88362545,-1.813937575,-3.444171075,-1.813937575,0.0004555,0.0004555,,0.4385855274999999,False,3.62315312,8.259917921518943,24.980012,90.0,90.0,77.33081748029197,729.3740229651335,
0.0,2dm-6252,2dm-3420,mp-1018112,bottom-up,LaBi2,Bi2 La1,AB2,Bi-La,2,mp-1018112_sub_round2highcri2_new-relax,21,C222,Bi|La,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-13.21717302,-4.40572434,-8.36369211,-2.78789737,-4.40572434,-2.78789737,-0.0023491,-0.0023491,,0.5513091366666663,False,3.45263024,3.5477080722188568,24.904261,90.0,90.0,119.1173602142326,266.4996068461849,
0.0,2dm-6253,2dm-3055,mp-1038761,bottom-up,BaBi,Ba1 Bi1,AB,Ba-Bi,2,mp-1038761_sub_round2highcri2_new-relax,25,Pmm2,Ba|Bi,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-19.01296328,-3.1688272133333335,-9.63760863,-1.606268105,-3.1688272133333335,-1.606268105,0.2934372,0.2934372,,0.6037791849358971,False,6.44677638,4.82575449,27.11141,90.0,90.0,90.0,843.4511491653818,
0.0,2dm-6254,2dm-3101,mp-1077788,bottom-up,TlPd2,Pd2 Tl1,AB2,Pd-Tl,2,mp-1077788_sub_round2highcri2_new-relax,187,P-6m2,Pd|Tl,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-11.48424986,-3.8280832866666668,-5.26657473,-1.75552491,-3.8280832866666668,-1.75552491,-2e-07,-2e-07,,0.6305455008333336,False,3.1222298465733287,3.1222305225639277,22.780419,90.0,90.0,120.01617229906003,192.2876441341877,
0.01540000000000008,2dm-6255,2dm-3501,mp-1074652,bottom-up,Ca2C,C1 Ca2,AB2,C-Ca,2,mp-1074652_sub_round2highcri2_new-relax,129,P4/nmm,C|Ca,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.01540000000000008,-1.5426,-1.558,False,,-43.20455148,-3.60037929,-31.29384451,-2.607820375833333,-3.60037929,-2.607820375833333,-5.42e-05,-5.42e-05,,0.8222407441666664,False,6.711955150643113,6.73498589237831,28.824571,90.0,90.0,90.02103786968453,1303.012431928194,
0.0,2dm-6256,2dm-3055,mp-1038761,bottom-up,BeBi,Be1 Bi1,AB,Be-Bi,2,mp-1038761_sub_round2highcri2_new-relax,25,Pmm2,Be|Bi,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-20.29178883,-3.3819648050000004,-12.69955569,-2.116592615,-3.3819648050000004,-2.116592615,1.8e-06,1.8e-06,,0.4384628799999999,False,3.39331835,3.45020505,27.11141,90.0,90.0,90.0,317.41073953055553,
0.0,2dm-6257,2dm-3501,mp-1074652,bottom-up,Ba2C,Ba2 C1,AB2,Ba-C,2,mp-1074652_sub_round2highcri2_new-relax,59,Pmmn,Ba|C,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-41.27753206,-3.4397943383333334,-31.78624079,-2.6488533991666667,-3.4397943383333334,-2.6488533991666667,-1.3707737,-1.3707737,,0.9180087625,False,7.4600977099327155,7.458966994905221,28.824571,90.0,90.0,91.35333242617624,1603.4849711140662,
0.0,2dm-6258,2dm-3339,mp-1071473,bottom-up,TbPb5,Pb5 Tb1,AB5,Pb-Tb,2,mp-1071473_sub_round2highcri2_new-relax,47,Pmmm,Pb|Tb,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-22.48104956,-3.746841593333333,-9.78295567,-1.6304926116666667,-3.746841593333333,-1.6304926116666667,-1.5e-06,-1.5e-06,,0.30928085666666716,False,4.24711362,7.18710711,23.326436,90.0,90.0,90.0,712.0268741776736,
0.6063999999999999,2dm-6259,2dm-3079,mp-1019086,bottom-up,Bi2C,Bi2 C1,AB2,Bi-C,2,mp-1019086_sub_round2highcri2_new-relax,113,P-42_1m,Bi|C,113,P-42_1m,-42m,tetragonal,spglib,P -4 2ab,0.6063999999999999,-0.9913,-1.5977,False,,-28.47734606,-4.746224343333333,-21.31602297,-3.5526704949999997,-4.746224343333333,-3.5526704949999997,0.0,0.0,,0.9273462741666672,False,4.977099460006112,4.977086670006128,25.832348,90.0,90.0,90.00017970070225,639.904855779841,
0.0,2dm-6260,2dm-3112,mp-1077288,bottom-up,Rb2F,F1 Rb2,AB2,F-Rb,2,mp-1077288_sub_round2highcri2_new-relax,51,Pmma,F|Rb,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-17.19419644,-2.8656994066666663,-10.59175196,-1.7652919933333333,-2.8656994066666663,-1.7652919933333333,-0.0001183,-0.0001183,,0.18356542333333392,False,4.05593708,7.96736182,23.993148,90.0,90.0,90.0,775.3414144621931,
0.0,2dm-6261,2dm-3348,mp-1039120,bottom-up,SrBe,Be1 Sr1,AB,Be-Sr,2,mp-1039120_sub_round2highcri2_new-relax,164,P-3m1,Be|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-7.66155352,-1.91538838,-3.52177103,-0.8804427575,-1.91538838,-0.8804427575,-0.2604906,-0.2604906,,0.8244238061538463,False,3.98521171,3.9852113261723727,28.784137,90.0,90.0,120.00000310300196,395.9009873675519,
0.0,2dm-6262,2dm-3012,mp-1064840,bottom-up,TeAs,As1 Te1,AB,As-Te,2,mp-1064840_sub_round2highcri2_new-relax,12,C2/m,As|Te,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-14.84381766,-3.710954415,-13.36359252,-3.34089813,-3.710954415,-3.34089813,5e-07,5e-07,,0.20184170916666666,False,4.2348352593746785,4.234835164315261,23.436881,90.0,90.0,90.00124786408284,420.31302241035553,
0.0,2dm-6263,2dm-3023,mp-1070580,bottom-up,B3Os2,B3 Os2,A2B3,B-Os,2,mp-1070580_sub_round2highcri2_new-relax,123,P4/mmm,B|Os,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-39.22650335,-7.84530067,-34.55936767,-6.911873534,-7.84530067,-6.911873534,2.9e-06,2.9e-06,,0.908072292,False,2.8365963,2.8365963,25.544133,90.0,90.0,90.0,205.53520992602245,
4.407100000000001,2dm-6264,2dm-3215,mp-1064979,bottom-up,KBr,Br1 K1,AB,Br-K,2,mp-1064979_sub_round2highcri2_new-relax,123,P4/mmm,Br|K,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,4.407100000000001,-0.7322,-5.1393,True,,-5.98030286,-2.99015143,-4.12746421,-2.063732105,-2.99015143,-2.063732105,0.0,0.0,,0.14519762999999974,False,4.52517236,4.52517236,20.0,90.0,90.0,90.0,409.54369775415944,
0.0671999999999997,2dm-6265,2dm-3240,mp-1023900,bottom-up,GeS,Ge1 S1,AB,Ge-S,2,mp-1023900_sub_round2highcri2_new-relax,53,Pmna,Ge|S,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.0671999999999997,-2.9719,-3.0391,True,,-36.76995383,-4.59624422875,-26.72219762,-3.3402747025,-4.59624422875,-3.3402747025,0.0,0.0,,0.03442440750000042,False,4.21723601,6.89841876,24.071701,90.0,90.0,90.0,700.3001842962998,
0.0,2dm-6266,2dm-3115,mp-1016240,bottom-up,Be3Ge,Be3 Ge1,AB3,Be-Ge,2,mp-1016240_sub_round2highcri2_new-relax,25,Pmm2,Be|Ge,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-13.66823118,-3.417057795,-9.04082148,-2.26020537,-3.417057795,-2.26020537,0.0001396,0.0001396,,0.5455865825000004,False,2.42634741,3.61236613,22.353476,90.0,90.0,90.0,195.9249804348503,
0.0,2dm-6267,2dm-3055,mp-1038761,bottom-up,BaP,Ba1 P1,AB,Ba-P,2,mp-1038761_sub_round2highcri2_new-relax,25,Pmm2,Ba|P,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-23.43329095,-3.9055484916666665,-19.81219941,-3.302033235,-3.9055484916666665,-3.302033235,0.2731275,0.2731275,,0.7442835056770831,False,5.22822223,4.13574014,27.11141,90.0,90.0,90.0,586.218320871943,
0.0,2dm-6268,2dm-3101,mp-1077788,bottom-up,BPd2,B1 Pd2,AB2,B-Pd,2,mp-1077788_sub_round2highcri2_new-relax,187,P-6m2,B|Pd,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-16.41777713,-5.472592376666667,-12.16201492,-4.054004973333334,-5.472592376666667,-4.054004973333334,1.9e-06,1.9e-06,,0.47410306999999907,False,2.8431755488910304,2.8431761519978203,22.780419,90.0,90.0,119.98669606268382,159.49900875152443,
0.0,2dm-6269,2dm-3348,mp-1039120,bottom-up,CaBe,Be1 Ca1,AB,Be-Ca,2,mp-1039120_sub_round2highcri2_new-relax,164,P-3m1,Be|Ca,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-6.63091139,-1.6577278475,-2.06321364,-0.51580341,-1.6577278475,-0.51580341,0.1627733,0.1627733,,1.274624123846154,False,3.50553209,3.5055318121489116,28.784137,90.0,90.0,120.000002716289,306.3315247033854,
0.06610000000000005,2dm-6270,2dm-3115,mp-1016240,bottom-up,Ba3Ge,Ba3 Ge1,AB3,Ba-Ge,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Ba|Ge,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.06610000000000005,-0.693,-0.7591,False,,-10.21354563,-2.5533864075,-3.9120505,-0.978012625,-2.5533864075,-0.978012625,-1.89e-05,-1.89e-05,,0.4121789074999995,False,5.12636157,5.13323941,22.353476,90.0,90.0,90.0,588.228172125252,
0.0,2dm-6271,2dm-3358,mp-1072419,bottom-up,SmSi5,Si5 Sm1,AB5,Si-Sm,2,mp-1072419_sub_round2highcri2_new-relax,47,Pmmm,Si|Sm,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-29.91507621,-4.985846035,-27.03758353,-4.506263921666666,-4.985846035,-4.506263921666666,1.7e-06,1.7e-06,,0.6162629124999999,False,3.34844677,6.39123287,23.377978,90.0,90.0,90.0,500.30516531815783,
1.7080999999999997,2dm-6272,2dm-3352,mp-1071032,bottom-up,SiS2,S2 Si1,AB2,S-Si,2,mp-1071032_sub_round2highcri2_new-relax,115,P-4m2,S|Si,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,1.7080999999999997,-1.6544,-3.3625,False,,-15.41470169,-5.138233896666667,-15.09783142,-5.0326104733333334,-5.138233896666667,-5.0326104733333334,-0.0,-0.0,,0.1008263316666671,False,3.37621249,3.37621249,22.855457,90.0,90.0,90.0,260.5250295793047,
0.0,2dm-6273,2dm-3308,mp-1025100,bottom-up,ScGe5,Ge5 Sc1,AB5,Ge-Sc,2,mp-1025100_sub_round2highcri2_new-relax,47,Pmmm,Ge|Sc,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-28.5890703,-4.76484505,-14.21275935,-2.368793225,-4.76484505,-2.368793225,-2.3e-06,-2.3e-06,,0.4289497241666673,False,3.22520113,6.0339388,23.460598,90.0,90.0,90.0,456.5588673775696,
1.3664,2dm-6274,2dm-3164,mp-1077823,bottom-up,SeO2,O2 Se1,AB2,O-Se,2,mp-1077823_sub_round2highcri2_new-relax,129,P4/nmm,O|Se,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,1.3664,-2.7838,-4.1502,False,,-25.02776706,-4.17129451,-22.65698826,-3.7761647099999998,-4.17129451,-3.7761647099999998,0.0,0.0,,0.9812293204166656,False,3.20325178,3.20908181,24.161191,90.0,90.0,90.0,248.36489088531346,
0.0,2dm-6275,2dm-3265,mp-1071152,bottom-up,BeSn2,Be1 Sn2,AB2,Be-Sn,2,mp-1071152_sub_round2highcri2_new-relax,12,C2/m,Be|Sn,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-21.47384079,-3.5789734650000002,-10.74220256,-1.7903670933333335,-3.5789734650000002,-1.7903670933333335,3e-07,3e-07,,0.3414949766666666,False,3.68928467,6.379634026705339,23.148083,90.0,90.0,106.80680395671621,521.548011505103,
0.0,2dm-6276,2dm-3372,mp-1018648,bottom-up,AgP2,Ag1 P2,AB2,Ag-P,2,mp-1018648_sub_round2highcri2_new-relax,10,P2/m,Ag|P,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,,-10.94617063,-3.648723543333333,-8.55973234,-2.8532441133333335,-3.648723543333333,-2.8532441133333335,6.2e-06,6.2e-06,,0.9240809081818191,False,2.41052425,6.68204076,20.816747,90.0,90.0,90.0,335.2999504975115,
0.0,2dm-6277,2dm-3420,mp-1018112,bottom-up,YBi2,Bi2 Y1,AB2,Bi-Y,2,mp-1018112_sub_round2highcri2_new-relax,21,C222,Bi|Y,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-14.85756746,-4.952522486666667,-9.49472323,-3.1649077433333335,-4.952522486666667,-3.1649077433333335,-9e-07,-9e-07,,0.39368092499999907,False,3.46533646,3.5738741986852505,24.904261,90.0,90.0,119.0003599468682,269.7590817760313,
0.0,2dm-6278,2dm-3016,mp-1063268,bottom-up,RhO2,O2 Rh1,AB2,O-Rh,2,mp-1063268_sub_round2highcri2_new-relax,47,Pmmm,O|Rh,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-17.82923079,-5.94307693,-14.37724181,-4.792413936666667,-5.94307693,-4.792413936666667,0.3587369,0.3587369,,0.5669481649999994,False,3.00354059,2.79606177,22.400849,90.0,90.0,90.0,188.12423438504686,
0.0,2dm-6279,2dm-3281,mp-1064405,bottom-up,HgAs,As1 Hg1,AB,As-Hg,2,mp-1064405_sub_round2highcri2_new-relax,187,P-6m2,As|Hg,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-3.79658641,-1.898293205,-1.49161144,-0.74580572,-1.898293205,-0.74580572,0.849808,0.849808,,0.5825872975000002,False,4.506653308996879,4.506653426399395,20.274504,90.0,90.0,119.81722087175694,357.2614223746192,
0.0,2dm-6280,2dm-3035,mp-1018150,bottom-up,TaTe2,Ta1 Te2,AB2,Ta-Te,2,mp-1018150_sub_round2highcri2_new-relax,164,P-3m1,Ta|Te,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-19.08664969,-6.362216563333334,-16.42709686,-5.475698953333333,-6.362216563333334,-5.475698953333333,0.0204169,0.0204169,,0.0475006411111103,False,3.692894808007367,3.6928950345304066,23.682192,90.0,90.0,60.13047904158722,280.06312943890754,
0.0,2dm-6281,2dm-3291,mp-1038788,bottom-up,SrCe,Ce1 Sr1,AB,Ce-Sr,2,mp-1038788_sub_round2highcri2_new-relax,59,Pmmn,Ce|Sr,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-13.18217983,-3.2955449575,-6.81862837,-1.7046570925,-3.2955449575,-1.7046570925,1.34374,1.34374,,0.5145991725000001,False,3.56285529,4.14782878,25.269087,90.0,90.0,90.0,373.4294410550392,
0.09549999999999992,2dm-6282,2dm-3315,mp-1078595,bottom-up,CrH4,Cr1 H4,AB4,Cr-H,2,mp-1078595_sub_round2highcri2_new-relax,129,P4/nmm,Cr|H,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.09549999999999992,-1.5264,-1.6219,False,,-45.08178367,-4.508178367,-40.74529899,-4.074529899,-4.508178367,-4.074529899,-0.0,-0.0,,0.03185633782799968,False,2.81853673,2.81853673,25.376457,90.0,90.0,90.0,201.59436307138967,
0.0,2dm-6283,2dm-3112,mp-1077288,bottom-up,Na2I,I1 Na2,AB2,I-Na,2,mp-1077288_sub_round2highcri2_new-relax,51,Pmma,I|Na,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-12.12390653,-2.020651088333333,-3.99113619,-0.665189365,-2.020651088333333,-0.665189365,5.19e-05,5.19e-05,,0.2124940866666667,False,4.55699068,7.49739397,23.993148,90.0,90.0,90.0,819.7392043148158,
0.0,2dm-6284,2dm-3101,mp-1077788,bottom-up,GaPt2,Ga1 Pt2,AB2,Ga-Pt,2,mp-1077788_sub_round2highcri2_new-relax,187,P-6m2,Ga|Pt,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-15.36681256,-5.122270853333333,-9.53143858,-3.1771461933333334,-5.122270853333333,-3.1771461933333334,-3e-06,-3e-06,,0.46960400166666716,False,2.915931776806738,2.9159323642419546,22.780419,90.0,90.0,119.93145187485709,167.85980457024746,
0.30600000000000005,2dm-6285,2dm-3262,mp-1039263,bottom-up,BaP2,Ba1 P2,AB2,Ba-P,2,mp-1039263_sub_round2highcri2_new-relax,12,C2/m,Ba|P,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.30600000000000005,-2.0895,-2.3955,False,,-28.63720672,-4.772867786666667,-26.0488247,-4.3414707833333335,-4.772867786666667,-4.3414707833333335,-0.0,-0.0,,0.27844425833333286,False,4.75583458,7.851155906326096,24.980012,90.0,90.0,72.36964070371796,888.9139074878844,
0.0,2dm-6286,2dm-3262,mp-1039263,bottom-up,SrSb2,Sb2 Sr1,AB2,Sb-Sr,2,mp-1039263_sub_round2highcri2_new-novdwstatic,12,C2/m,Sb|Sr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-21.25313461,-3.5421891016666667,-16.23885885,-2.706476475,-3.5421891016666667,-2.706476475,5.1e-06,5.1e-06,,0.4376727783333334,False,3.50059,7.5530736434017385,24.980012,90.0,90.0,76.60088883431123,642.498336452015,
0.1694,2dm-6287,2dm-3115,mp-1016240,bottom-up,Sr3Pb,Pb1 Sr3,AB3,Pb-Sr,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Pb|Sr,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.1694,-0.745,-0.9144,False,,-8.55497211,-2.1387430275,-2.10599118,-0.526497795,-2.1387430275,-0.526497795,4.19e-05,4.19e-05,,0.463884126875,False,5.27307853,5.2763644,22.353476,90.0,90.0,90.0,621.9336953410605,
0.0,2dm-6288,2dm-3366,mp-1025406,bottom-up,KSb3,K1 Sb3,AB3,K-Sb,2,mp-1025406_sub_round2highcri2_new-relax,187,P-6m2,K|Sb,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-11.86439224,-2.96609806,-8.606213,-2.15155325,-2.96609806,-2.15155325,0.0107406,0.0107406,,0.6288101250000002,False,5.5151425,5.515143712010201,22.300729,90.0,90.0,119.99999273038468,587.4397028415136,
1.0057999999999998,2dm-6289,2dm-3415,mp-1078607,bottom-up,AsSe,As1 Se1,AB,As-Se,2,mp-1078607_sub_round2highcri2_new-relax,14,P2_1/c,As|Se,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.0057999999999998,-2.3083,-3.3141,True,,-33.32227306,-4.1652841325,-30.72121232,-3.84015154,-4.1652841325,-3.84015154,0.0,0.0,,0.009432887500000042,False,6.83472657,7.05186257,22.0755,90.0,90.0,90.0,1063.9850696655599,
0.0,2dm-6290,2dm-3115,mp-1016240,bottom-up,Be3Si,Be3 Si1,AB3,Be-Si,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Be|Si,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-13.91510829,-3.4787770725,-11.46237883,-2.8655947075,-3.4787770725,-2.8655947075,4.63e-05,4.63e-05,,0.6845223762500003,False,3.25761061,3.25714115,22.353476,90.0,90.0,90.0,237.18150274569302,
0.0,2dm-6291,2dm-3241,mp-1078313,bottom-up,NiSb2,Ni1 Sb2,AB2,Ni-Sb,2,mp-1078313_sub_round2highcri2_new-relax,157,P31m,Ni|Sb,157,P31m,3m,trigonal,spglib,P 3 -2,0.0,,,False,,-42.43550855,-4.715056505555555,-28.89966638,-3.211074042222222,-4.715056505555555,-3.211074042222222,-0.0350749,-0.0350749,,0.1614399994444442,False,6.19228313,6.192265850522703,23.849595,90.0,90.0,120.00009647950586,791.9752631195992,
0.0,2dm-6292,2dm-3265,mp-1071152,bottom-up,BaC2,Ba1 C2,AB2,Ba-C,2,mp-1071152_sub_round2highcri2_new-relax,67,Cmme,Ba|C,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,0.0,,,False,,-35.04090811,-5.840151351666666,-33.40166287,-5.566943811666667,-5.840151351666666,-5.566943811666667,0.0154782,0.0154782,,0.9508611900000004,False,4.68347611,4.902376267249013,23.148083,90.0,90.0,118.53360220685168,466.9281945143823,
0.0,2dm-6293,2dm-3262,mp-1039263,bottom-up,SrAs2,As2 Sr1,AB2,As-Sr,2,mp-1039263_sub_round2highcri2_new-relax,12,C2/m,As|Sr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-23.21519336,-3.8691988933333334,-19.51091625,-3.251819375,-3.8691988933333334,-3.251819375,8.1e-06,8.1e-06,,0.5672150936666664,False,3.34230432,7.326038753498243,24.980012,90.0,90.0,76.81409437021978,595.5305465270269,
0.0,2dm-6294,2dm-3351,mp-1018890,bottom-up,PaN2,N2 Pa1,AB2,N-Pa,2,mp-1018890_sub_round2highcri2_new-relax,123,P4/mmm,N|Pa,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-56.52675624,-9.421126039999999,-52.22081141,-8.703468568333333,-9.421126039999999,-8.703468568333333,0.0,0.0,,0.26326539920666825,False,4.63894283,4.63894283,22.513147,90.0,90.0,90.0,484.4782087369446,
1.8462,2dm-6295,2dm-3079,mp-1019086,bottom-up,P2C,C1 P2,AB2,C-P,2,mp-1019086_sub_round2highcri2_new-relax,113,P-42_1m,C|P,113,P-42_1m,-42m,tetragonal,spglib,P -4 2ab,1.8462,-0.8602,-2.7064,False,,-38.28375089,-6.380625148333333,-38.40808703,-6.401347838333333,-6.380625148333333,-6.401347838333333,-0.0,-0.0,,0.2975698004365075,False,4.08734774,4.08734774,21.526957,90.0,90.0,90.0,359.63820301127777,
1.2487,2dm-6296,2dm-3323,mp-1064272,bottom-up,LiN3,Li1 N3,AB3,Li-N,2,mp-1064272_sub_round2highcri2_new-relax,10,P2/m,Li|N,10,P2/m,2/m,monoclinic,spglib,-P 2y,1.2487,-2.9126,-4.1613,False,,-23.89023781,-5.9725594525,-22.59326517,-5.6483162925,-5.9725594525,-5.6483162925,2.021824,2.021824,,0.8860168650000002,False,3.9331109518475063,6.564211163013804,20.0,90.0,90.0,103.57328037786672,501.93389472714784,
0.6056999999999997,2dm-6297,2dm-3352,mp-1071032,bottom-up,GeSe2,Ge1 Se2,AB2,Ge-Se,2,mp-1071032_sub_round2highcri2_new-relax,115,P-4m2,Ge|Se,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.6056999999999997,-2.5123,-3.118,False,,-12.20410377,-4.06803459,-9.14515624,-3.0483854133333335,-4.06803459,-3.0483854133333335,-0.0,-0.0,,0.06771719812499999,False,3.69691895,3.69691895,22.855457,90.0,90.0,90.0,312.37032413101673,
0.06910000000000005,2dm-6298,2dm-3348,mp-1039120,bottom-up,SrMg,Mg1 Sr1,AB,Mg-Sr,2,mp-1039120_sub_round2highcri2_new-relax,164,P-3m1,Mg|Sr,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.06910000000000005,-0.989,-1.0581,False,,-5.36882689,-1.3422067225,1.26184036,0.31546009,-1.3422067225,0.31546009,-7e-07,-7e-07,,0.38631818812499996,False,4.00242814,4.002427710397974,28.784137,90.0,90.0,120.00000355062527,399.3290170967836,
0.0,2dm-6299,2dm-3060,mp-1025418,bottom-up,YS3,S3 Y1,AB3,S-Y,2,mp-1025418_sub_round2highcri2_new-relax,99,P4mm,S|Y,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-22.18859687,-5.5471492175,-20.5608314,-5.14020785,-5.5471492175,-5.14020785,1e-07,1e-07,,0.21490450389323001,False,3.58961594,3.58979305,24.44792,90.0,90.0,90.0,315.03536791008526,
0.0049000000000001265,2dm-6300,2dm-3241,mp-1078313,bottom-up,P2Pt,P2 Pt1,AB2,P-Pt,2,mp-1078313_sub_round2highcri2_new-relax,157,P31m,P|Pt,157,P31m,3m,trigonal,spglib,P 3 -2,0.0049000000000001265,-2.6751,-2.68,True,,-50.11447717,-5.568275241111111,-44.80020541,-4.9778006011111104,-5.568275241111111,-4.9778006011111104,-2.24e-05,-2.24e-05,,0.7461390722222223,False,6.155734250000001,6.153009142433547,23.849595,90.0,90.0,120.01465556916692,782.1947702601202,
0.0,2dm-6301,2dm-3055,mp-1038761,bottom-up,SrN,N1 Sr1,AB,N-Sr,2,mp-1038761_sub_round2highcri2_new-relax,25,Pmm2,N|Sr,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-26.46501947,-4.410836578333334,-22.45288913,-3.742148188333333,-4.410836578333334,-3.742148188333333,3.2506164,3.2506164,,1.1247982566666659,False,3.62773963,3.72987406,27.11141,90.0,90.0,90.0,366.8448124845165,
0.0,2dm-6302,2dm-3115,mp-1016240,bottom-up,Be3Sn,Be3 Sn1,AB3,Be-Sn,2,mp-1016240_sub_round2highcri2_new-relax,25,Pmm2,Be|Sn,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-12.39095428,-3.09773857,-7.92052328,-1.98013082,-3.09773857,-1.98013082,-6e-07,-6e-07,,0.7115686174999998,False,3.42194912,2.78768373,22.353476,90.0,90.0,90.0,213.23677931612733,
0.0,2dm-6303,2dm-3240,mp-1023900,bottom-up,TeC,C1 Te1,AB,C-Te,2,mp-1023900_sub_round2highcri2_new-relax,51,Pmma,C|Te,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-42.97431811,-5.37178976375,-41.60179352,-5.20022419,-5.37178976375,-5.20022419,3.5e-06,3.5e-06,,0.8115287924999999,False,2.69284915,6.31846157,24.071701,90.0,90.0,90.0,409.5719012479773,
0.0,2dm-6304,2dm-3281,mp-1064405,bottom-up,ZnP,P1 Zn1,AB,P-Zn,2,mp-1064405_sub_round2highcri2_new-relax,187,P-6m2,P|Zn,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-5.77626992,-2.88813496,-3.20447666,-1.60223833,-2.88813496,-1.60223833,0.7821263,0.7821263,,0.6603728392187502,False,3.9928499560481012,3.9928500114607193,20.274504,90.0,90.0,120.24745142466008,279.22772698875696,
0.0,2dm-6305,2dm-3245,mp-1072579,bottom-up,ThRh5,Rh5 Th1,AB5,Rh-Th,2,mp-1072579_sub_round2highcri2_new-relax,191,P6/mmm,Rh|Th,191,P6/mmm,6/mmm,hexagonal,spglib,-P 6 2,0.0,,,False,,-29.04049512,-4.84008252,-14.93922241,-2.4898704016666664,-4.84008252,-2.4898704016666664,0.9450112,0.9450112,,3.009715281666666,False,7.742557290000001,7.771358376242873,20.0,90.0,90.0,119.87747445781483,1043.462557563576,
2.1197,2dm-6306,2dm-3088,mp-1078644,bottom-up,SiO,O1 Si1,AB,O-Si,2,mp-1078644_sub_round2highcri2_new-relax,12,C2/m,O|Si,12,C2/m,2/m,monoclinic,spglib,-C 2y,2.1197,-1.4844,-3.6041,False,,-24.96097189,-6.2402429725,-23.8872124,-5.9718031,-6.2402429725,-5.9718031,-0.0,-0.0,,1.052593912499999,False,3.3988157113343105,3.3988163712520723,22.789061,90.0,90.0,88.97663378878234,263.2161131314174,
0.0,2dm-6307,2dm-3127,mp-1065860,bottom-up,SbTe,Sb1 Te1,AB,Sb-Te,2,mp-1065860_sub_round2highcri2_new-relax,2,P-1,Sb|Te,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,,-14.28644119,-3.5716102975,-12.12481036,-3.03120259,-3.5716102975,-3.03120259,-3e-07,-3e-07,,1.0173825883333332,False,4.571176356795473,4.899147085277532,22.849215,90.0,90.0,91.04731668077757,511.61960799271907,
0.0,2dm-6308,2dm-3055,mp-1038761,bottom-up,SrSb,Sb1 Sr1,AB,Sb-Sr,2,mp-1038761_sub_round2highcri2_new-relax,25,Pmm2,Sb|Sr,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-18.07630429,-3.0127173816666666,-12.2464354,-2.0410725666666667,-3.0127173816666666,-2.0410725666666667,0.2683846,0.2683846,,0.8374184884294866,False,3.7075121,6.10784799,27.11141,90.0,90.0,90.0,613.935719426643,
0.0,2dm-6309,2dm-3115,mp-1016240,bottom-up,Be3Pb,Be3 Pb1,AB3,Be-Pb,2,mp-1016240_sub_round2highcri2_new-relax,25,Pmm2,Be|Pb,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-11.78314559,-2.9457863975,-7.47702633,-1.8692565825,-2.9457863975,-1.8692565825,-0.0143642,-0.0143642,,0.78993648875,False,3.45121139,2.87524061,22.353476,90.0,90.0,90.0,221.81495379615635,
0.0,2dm-6310,2dm-3240,mp-1023900,bottom-up,CSe,C1 Se1,AB,C-Se,2,mp-1023900_sub_round2highcri2_new-relax,51,Pmma,C|Se,51,Pmma,mmm,orthorhombic,spglib,-P 2a 2a,0.0,,,False,,-44.31686343,-5.53960792875,-43.74177367,-5.46772170875,-5.53960792875,-5.46772170875,-1.61e-05,-1.61e-05,,0.817252768203125,False,2.54704086,6.98602066,24.071701,90.0,90.0,90.0,428.32414633046653,
0.0,2dm-6311,2dm-3339,mp-1071473,bottom-up,TbSn5,Sn5 Tb1,AB5,Sn-Tb,2,mp-1071473_sub_round2highcri2_new-relax,47,Pmmm,Sn|Tb,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-24.37537618,-4.062562696666666,-10.94087518,-1.8234791966666668,-4.062562696666666,-1.8234791966666668,-3.7e-06,-3.7e-06,,0.37116526555555573,False,4.1293085,6.69598742,23.326436,90.0,90.0,90.0,644.9712380784974,
0.0,2dm-6312,2dm-3055,mp-1038761,bottom-up,CaSb,Ca1 Sb1,AB,Ca-Sb,2,mp-1038761_sub_round2highcri2_new-relax,25,Pmm2,Ca|Sb,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-19.52151667,-3.253586111666667,-12.94052789,-2.1567546483333335,-3.253586111666667,-2.1567546483333335,-0.002934,-0.002934,,0.7153429837500003,False,3.4850394,5.77251181,27.11141,90.0,90.0,90.0,545.4119225582868,
0.02389999999999981,2dm-6313,2dm-3265,mp-1071152,bottom-up,BaSi2,Ba1 Si2,AB2,Ba-Si,2,mp-1071152_sub_round2highcri2_new-relax,12,C2/m,Ba|Si,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.02389999999999981,-2.225,-2.2489,True,,-23.94350267,-3.9905837783333333,-20.9095405,-3.4849234166666663,-3.9905837783333333,-3.4849234166666663,0.0,0.0,,0.6267374183333332,False,6.69585564,5.530697033545712,23.148083,90.0,90.0,127.25299543130237,682.3353566580768,
0.22940000000000005,2dm-6314,2dm-3265,mp-1071152,bottom-up,BaGe2,Ba1 Ge2,AB2,Ba-Ge,2,mp-1071152_sub_round2highcri2_new-relax,12,C2/m,Ba|Ge,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.22940000000000005,-2.2803,-2.5097,False,,-22.53269509,-3.7554491816666666,-10.45771615,-1.7429526916666667,-3.7554491816666666,-1.7429526916666667,-0.0,-0.0,,0.4955594141666668,False,6.69490095,5.559745156421906,23.148083,90.0,90.0,127.01951724747786,687.9409625497419,
0.0,2dm-6315,2dm-3345,mp-1018159,bottom-up,ErP2,Er1 P2,AB2,Er-P,2,mp-1018159_sub_round2highcri2_new-relax,21,C222,Er|P,21,C222,222,orthorhombic,spglib,C 2 2,0.0,,,False,,-14.6136193,-4.871206433333334,-12.87288253,-4.290960843333333,-4.871206433333334,-4.290960843333333,3.8e-06,3.8e-06,,1.3297320939682544,False,3.1025341800000006,3.4202588872577175,24.897091,90.0,90.0,116.97184757707234,235.4581394560335,
0.0,2dm-6316,2dm-3115,mp-1016240,bottom-up,Ba3C,Ba3 C1,AB3,Ba-C,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Ba|C,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-10.92599859,-2.7314996475,-7.30717649,-1.8267941225,-2.7314996475,-1.8267941225,0.0629621,0.0629621,,1.0180010931249996,False,4.76877638,4.78346136,22.353476,90.0,90.0,90.0,509.9108981337463,
4.6163,2dm-6317,2dm-3215,mp-1064979,bottom-up,RbF,F1 Rb1,AB,F-Rb,2,mp-1064979_sub_round2highcri2_new-relax,123,P4/mmm,F|Rb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,4.6163,-0.5876,-5.2039,False,,-7.88329961,-3.941649805,-5.7783202,-2.8891601,-3.941649805,-2.8891601,0.0,0.0,,0.14779818500000008,False,3.86692891,3.86692891,20.0,90.0,90.0,90.0,299.06278389987574,
1.6229999999999998,2dm-6318,2dm-3415,mp-1078607,bottom-up,TeP,P1 Te1,AB,P-Te,2,mp-1078607_sub_round2highcri2_new-relax,14,P2_1/c,P|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,1.6229999999999998,-1.4434,-3.0664,True,,-33.19023052,-4.148778815,-31.01152559,-3.87644069875,-4.148778815,-3.87644069875,-0.0,-0.0,,0.12501946595238067,False,7.10837155,6.89110954,22.0755,90.0,90.0,90.0,1081.3588088541874,
0.0,2dm-6319,2dm-3143,mp-1066497,bottom-up,TeRu,Ru1 Te1,AB,Ru-Te,2,mp-1066497_sub_round2highcri2_new-relax,67,Cmme,Ru|Te,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,0.0,,,False,,-22.38972676,-5.59743169,-17.12126703,-4.2803167575,-5.59743169,-4.2803167575,-0.0009965,-0.0009965,,0.8624275050000003,False,3.5140431876369402,3.5140433861794085,23.66238,90.0,90.0,86.31917617323349,291.59215350658184,
0.0,2dm-6320,2dm-3305,mp-1077156,bottom-up,NdSi5,Nd1 Si5,AB5,Nd-Si,2,mp-1077156_sub_round2highcri2_new-relax,47,Pmmm,Nd|Si,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-29.98544223,-4.997573705,-27.21695177,-4.536158628333333,-4.997573705,-4.536158628333333,5e-06,5e-06,,0.618386861666667,False,3.46917702,6.53005432,23.414028,90.0,90.0,90.0,530.4193857503309,
0.0,2dm-6321,2dm-3108,mp-1077299,bottom-up,MnAs2,As2 Mn1,AB2,As-Mn,2,mp-1077299_sub_round2highcri2_new-relax,187,P-6m2,As|Mn,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-34.57129464,-5.76188244,-28.37181541,-4.728635901666666,-5.76188244,-4.728635901666666,4.0993905,4.0993905,,0.5757922275,False,3.1057887539779845,3.1057888000796168,26.361247,90.0,90.0,59.99282305136061,220.19578531530385,
0.0,2dm-6322,2dm-3180,mp-1072244,bottom-up,EuTe,Eu1 Te1,AB,Eu-Te,2,mp-1072244_sub_round2highcri2_new-relax,123,P4/mmm,Eu|Te,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-49.53861709,-8.256436181666666,-39.00687526,-6.5011458766666665,-8.256436181666666,-6.5011458766666665,21.0426272,21.0426272,,0.15943251833333427,False,4.557148074730731,4.5571482011361315,25.905649,90.0,90.0,90.00613297622137,537.9981310982112,
0.0,2dm-6323,2dm-3060,mp-1025418,bottom-up,ScTe3,Sc1 Te3,AB3,Sc-Te,2,mp-1025418_sub_round2highcri2_new-relax,99,P4mm,Sc|Te,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-17.17427908,-4.29356977,-13.6968318,-3.42420795,-4.29356977,-3.42420795,-6.9e-06,-6.9e-06,,0.4272112596875006,False,4.17210863,4.16843171,24.44792,90.0,90.0,90.0,425.1774417286307,
0.0,2dm-6324,2dm-3031,mp-1077889,bottom-up,CoC2,C2 Co1,AB2,C-Co,2,mp-1077889_sub_round2highcri2_new-relax,12,C2/m,C|Co,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-42.43841142,-7.07306857,-38.93986279,-6.489977131666667,-7.07306857,-6.489977131666667,2.4e-06,2.4e-06,,1.4464108650000007,False,2.53913114,3.450235748231115,24.321311,90.0,90.0,68.40983943683369,198.1202939627129,
0.0,2dm-6325,2dm-3361,mp-1063118,bottom-up,Sn2O,O1 Sn2,AB2,O-Sn,2,mp-1063118_sub_round2highcri2_new-relax,8,Cm,O|Sn,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,,-14.43447038,-4.8114901266666665,-9.35564481,-3.11854827,-4.8114901266666665,-3.11854827,-4.9e-06,-4.9e-06,,0.3686438599999997,False,3.3128986000000014,3.3853076592532974,22.806944,90.0,90.0,119.29494418496081,223.07241600970056,
0.0,2dm-6326,2dm-3108,mp-1077299,bottom-up,MnSb2,Mn1 Sb2,AB2,Mn-Sb,2,mp-1077299_sub_round2highcri2_new-relax,8,Cm,Mn|Sb,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,,-32.37136607,-5.395227678333334,-24.69421292,-4.115702153333333,-5.395227678333334,-4.115702153333333,7.2268719,7.2268719,,0.4321622216666663,False,3.2176511339399836,3.2176510544716566,26.361247,90.0,90.0,59.77377227300483,235.81961936399748,
0.19500000000000006,2dm-6327,2dm-3115,mp-1016240,bottom-up,Ba3Sn,Ba3 Sn1,AB3,Ba-Sn,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Ba|Sn,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.19500000000000006,-0.4679,-0.6629,False,,-10.02252464,-2.50563116,-3.82056374,-0.955140935,-2.50563116,-0.955140935,-6.05e-05,-6.05e-05,,0.3940541999999998,False,5.3053501,5.30227559,22.353476,90.0,90.0,90.0,628.812854580902,
0.0,2dm-6328,2dm-3168,mp-1071768,bottom-up,TbC2,C2 Tb1,AB2,C-Tb,2,mp-1071768_sub_round2highcri2_new-relax,123,P4/mmm,C|Tb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-21.67384054,-7.224613513333334,-20.03527915,-6.678426383333334,-7.224613513333334,-6.678426383333334,1.9e-06,1.9e-06,,0.7007798885416667,False,3.51205904,3.51205904,22.621078,90.0,90.0,90.0,279.0210144583613,
0.0,2dm-6329,2dm-3168,mp-1071768,bottom-up,TbPb2,Pb2 Tb1,AB2,Pb-Tb,2,mp-1071768_sub_round2highcri2_new-relax,123,P4/mmm,Pb|Tb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-12.05722757,-4.0190758566666664,-5.8407074,-1.9469024666666668,-4.0190758566666664,-1.9469024666666668,-3.8e-06,-3.8e-06,,0.3424126279166675,False,3.82059879,3.82059879,22.621078,90.0,90.0,90.0,330.19931262123396,
0.0,2dm-6330,2dm-3023,mp-1070580,bottom-up,Fe2B3,B3 Fe2,A2B3,B-Fe,2,mp-1070580_sub_round2highcri2_new-relax,123,P4/mmm,B|Fe,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,0.0,,,False,,-35.35292191,-7.070584382,-29.36922413,-5.873844826,-7.070584382,-5.873844826,2.81e-05,2.81e-05,,0.6510062809999999,False,2.56049524,2.56049524,25.544133,90.0,90.0,90.0,167.47080673312774,
0.18799999999999972,2dm-6331,2dm-3396,mp-1025388,bottom-up,YbI3,I3 Yb1,AB3,I-Yb,2,mp-1025388_sub_round2highcri2_new-relax,12,C2/m,I|Yb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.18799999999999972,-3.8208,-4.0088,False,,-20.54264347,-2.56783043375,-14.84228819,-1.85528602375,-2.56783043375,-1.85528602375,2.0111644,2.0111644,,0.20560988624999998,False,7.2838751,7.705648036140041,22.454131,90.0,90.0,61.794704161041054,1110.6362786297493,
0.0,2dm-6332,2dm-3819,mp-1077369,bottom-up,NaC2,C2 Na1,AB2,C-Na,2,mp-1077369_sub_round2highcri2_new-relax,99,P4mm,C|Na,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-12.50724567,-4.16908189,-10.80607354,-3.6020245133333333,-4.16908189,-3.6020245133333333,1.0014764,1.0014764,,2.417929943333333,False,4.41243171,4.41243171,24.320905,90.0,90.0,90.0,473.5171633864607,
0.0,2dm-6333,2dm-3143,mp-1066497,bottom-up,RuS,Ru1 S1,AB,Ru-S,2,mp-1066497_sub_round2highcri2_new-relax,67,Cmme,Ru|S,67,Cmme,mmm,orthorhombic,spglib,-C 2b 2,0.0,,,False,,-24.2069145,-6.051728625,-19.61896675,-4.9047416875,-6.051728625,-4.9047416875,5.3e-06,5.3e-06,,1.0627590562499991,False,3.7544575882754234,3.7544578264850497,23.66238,90.0,90.0,97.95979390190544,330.33025662186196,
0.08709999999999996,2dm-6334,2dm-3240,mp-1023900,bottom-up,SnSe,Se1 Sn1,AB,Se-Sn,2,mp-1023900_sub_round2highcri2_new-relax,53,Pmna,Se|Sn,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.08709999999999996,-2.5303,-2.6174,False,,-31.74348232,-3.96793529,-21.24306644,-2.655383305,-3.96793529,-2.655383305,-0.0,-0.0,,0.21440093250000025,False,4.87708897,7.80336577,24.071701,90.0,90.0,90.0,916.1137948198462,
0.0,2dm-6335,2dm-3171,mp-1039304,bottom-up,Sr2Ce,Ce1 Sr2,AB2,Ce-Sr,2,mp-1039304_sub_round2highcri2_new-relax,12,C2/m,Ce|Sr,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-16.35661173,-2.7261019550000003,-6.95164824,-1.15860804,-2.7261019550000003,-1.15860804,-0.0120278,-0.0120278,,0.3759824749999998,False,4.16140708,7.137825528104722,26.048837,90.0,90.0,73.05198989315275,740.1352174955331,
0.0,2dm-6336,2dm-3213,mp-1038862,bottom-up,BaBe,Ba1 Be1,AB,Ba-Be,2,mp-1038862_sub_round2highcri2_new-relax,156,P3m1,Ba|Be,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,,-12.00392347,-2.000653911666667,-6.31627839,-1.052713065,-2.000653911666667,-1.052713065,-0.0137204,-0.0137204,,0.832948135833333,False,4.16222546,4.162225863014999,34.509042,90.0,90.0,119.9999967969954,517.743665060765,
0.0,2dm-6337,2dm-5558,mp-1039492,bottom-up,Sr2Ce,Ce1 Sr2,AB2,Ce-Sr,2,mp-1039492_sub_round2highcri2_new-relax,187,P-6m2,Ce|Sr,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-7.7943215,-2.5981071666666664,-3.13455336,-1.04485112,-2.5981071666666664,-1.04485112,2.1714924,2.1714924,,0.5039772633333337,False,3.945886670000003,3.9458861951173203,25.882754,90.0,90.0,119.99998897652843,349.0039382859224,
0.0,2dm-6338,2dm-3213,mp-1038862,bottom-up,SrMg,Mg1 Sr1,AB,Mg-Sr,2,mp-1038862_sub_round2highcri2_new-relax,156,P3m1,Mg|Sr,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.0,,,False,,-8.37784321,-1.3963072016666667,1.4839358,0.24732263333333335,-1.3963072016666667,0.24732263333333335,1.08e-05,1.08e-05,,0.33221770895833336,False,4.00127088,4.001271304782943,34.509042,90.0,90.0,119.99999648818955,478.47527769238184,
0.0,2dm-6339,2dm-3055,mp-1038761,bottom-up,CaAs,As1 Ca1,AB,As-Ca,2,mp-1038761_sub_round2highcri2_new-relax,25,Pmm2,As|Ca,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-21.11364012,-3.51894002,-15.82922742,-2.63820457,-3.51894002,-2.63820457,0.9186006,0.9186006,,0.8992660574999998,False,3.31157082,4.46658632,27.11141,90.0,90.0,90.0,401.01616866204193,
0.9291,2dm-6340,2dm-3243,mp-1018891,bottom-up,PtI2,I2 Pt1,AB2,I-Pt,2,mp-1018891_sub_round2highcri2_new-relax,53,Pmna,I|Pt,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.9291,-1.7313,-2.6604,False,,-18.75096254,-3.1251604233333334,-13.86552414,-2.31092069,-3.1251604233333334,-2.31092069,0.0,0.0,,0.07248330916666701,False,4.286196,7.32386632,22.605336,90.0,90.0,90.0,709.6160046577422,
0.0,2dm-6341,2dm-3262,mp-1039263,bottom-up,BaSb2,Ba1 Sb2,AB2,Ba-Sb,2,mp-1039263_sub_round2highcri2_new-relax,12,C2/m,Ba|Sb,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-21.74184571,-3.6236409516666668,-16.95177933,-2.825296555,-3.6236409516666668,-2.825296555,-0.0191223,-0.0191223,,0.48483266666666625,False,3.5351155300000006,8.254873746681534,24.980012,90.0,90.0,77.63591803370643,712.0579176384816,
0.0,2dm-6342,2dm-3055,mp-1038761,bottom-up,BeSb,Be1 Sb1,AB,Be-Sb,2,mp-1038761_sub_round2highcri2_new-relax,25,Pmm2,Be|Sb,25,Pmm2,mm2,orthorhombic,spglib,P 2 -2,0.0,,,False,,-21.20189491,-3.533649151666667,-17.29701626,-2.882836043333333,-3.533649151666667,-2.882836043333333,5e-07,5e-07,,0.40153670333333347,False,3.33441845,3.36679258,27.11141,90.0,90.0,90.0,304.36069455296337,
0.14239999999999997,2dm-6343,2dm-3115,mp-1016240,bottom-up,Sr3Si,Si1 Sr3,AB3,Si-Sr,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Si|Sr,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.14239999999999997,-0.7778,-0.9202,False,,-9.57071655,-2.3926791375,-5.1482979,-1.287074475,-2.3926791375,-1.287074475,-1.41e-05,-1.41e-05,,0.5034232143750001,False,5.0406008,5.03622957,22.353476,90.0,90.0,90.0,567.4569099942496,
0.32489999999999997,2dm-6344,2dm-3115,mp-1016240,bottom-up,Ca3Sn,Ca3 Sn1,AB3,Ca-Sn,2,mp-1016240_sub_round2highcri2_new-relax,99,P4mm,Ca|Sn,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.32489999999999997,-0.9109,-1.2358,False,,-10.05486477,-2.5137161925,-2.7515193,-0.687879825,-2.5137161925,-0.687879825,-0.0,-0.0,,0.4837124318749999,False,4.93091607,4.93082074,22.353476,90.0,90.0,90.0,543.4904166803915,
0.0,2dm-6345,2dm-3366,mp-1025406,bottom-up,KBi3,Bi3 K1,AB3,Bi-K,2,mp-1025406_sub_round2highcri2_new-relax,187,P-6m2,Bi|K,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.0,,,False,,-11.45770758,-2.864426895,-4.43598103,-1.1089952575,-2.864426895,-1.1089952575,0.0631481,0.0631481,,0.5542564137500006,False,5.61082905,5.610830291466117,22.300729,90.0,90.0,119.99999262174006,608.0004405952039,
0.0,2dm-6347,2dm-3819,mp-1077369,bottom-up,LiC2,C2 Li1,AB2,C-Li,2,mp-1077369_sub_round2highcri2_new-relax,99,P4mm,C|Li,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-13.25680289,-4.4189342966666665,-12.75436507,-4.2514550233333335,-4.4189342966666665,-4.2514550233333335,0.9994965,0.9994965,,2.3739488527777777,False,4.27817577,4.27817577,24.320905,90.0,90.0,90.0,445.14036621351374,
0.0,2dm-6348,2dm-3060,mp-1025418,bottom-up,ScSe3,Sc1 Se3,AB3,Sc-Se,2,mp-1025418_sub_round2highcri2_new-relax,99,P4mm,Sc|Se,99,P4mm,4mm,tetragonal,spglib,P 4 -2,0.0,,,False,,-19.72612269,-4.9315306725,-16.90575061,-4.2264376525,-4.9315306725,-4.2264376525,7e-07,7e-07,,0.3164293224023442,False,3.73595128,3.73666,24.44792,90.0,90.0,90.0,341.2924671498647,
0.6476999999999999,2dm-6349,2dm-3366,mp-1025406,bottom-up,NaN3,N3 Na1,AB3,N-Na,2,mp-1025406_sub_round2highcri2_new-relax,187,P-6m2,N|Na,187,P-6m2,-6m2,hexagonal,spglib,P -6 2,0.6476999999999999,-2.8696,-3.5173,False,,-22.05772346,-5.514430865,-19.70217175,-4.9255429375,-5.514430865,-4.9255429375,2.0002829,2.0002829,,1.1671815375000003,False,4.56492479,4.564925337854528,22.300729,90.0,90.0,119.99999595750697,402.45471054718206,
0.0,2dm-6350,2dm-3187,mp-1039088,bottom-up,Ba5Ce,Ba5 Ce1,AB5,Ba-Ce,2,mp-1039088_sub_round2highcri2_new-relax,8,Cm,Ba|Ce,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,,-12.94485146,-2.1574752433333333,-4.55929508,-0.7598825133333333,-2.1574752433333333,-0.7598825133333333,0.7730238,0.7730238,,0.43540667833333346,False,4.15735731,8.039180004070815,25.53339,90.0,90.0,75.01486146143742,824.3497874173867,
0.16029999999999944,2dm-6351,2dm-3240,mp-1023900,bottom-up,PbS,Pb1 S1,AB,Pb-S,2,mp-1023900_sub_round2highcri2_new-relax,53,Pmna,Pb|S,53,Pmna,mmm,orthorhombic,spglib,-P 2ac 2,0.16029999999999944,-3.9557,-4.116,False,,-31.60564256,-3.95070532,-22.46235312,-2.80779414,-3.95070532,-2.80779414,-0.0,-0.0,,0.5068645050000002,False,5.73751365,7.63923878,24.071701,90.0,90.0,90.0,1055.0683544276903,
0.5559999999999996,2dm-6352,2dm-3263,mp-1017565,bottom-up,Ga2S3,Ga2 S3,A2B3,Ga-S,2,mp-1017565_sub_round2highcri2_new-relax,164,P-3m1,Ga|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.5559999999999996,-2.8006,-3.3566,False,,-21.0161178,-4.20322356,-16.11936952,-3.223873904,-4.20322356,-3.223873904,0.0,0.0,,0.1496217290000006,False,3.56247847,3.562478021102781,26.456756,90.0,90.0,120.00000407542261,290.7847642809783,
0.0,2dm-6353,2dm-3187,mp-1039088,bottom-up,Sr5Ce,Ce1 Sr5,AB5,Ce-Sr,2,mp-1039088_sub_round2highcri2_new-relax,8,Cm,Ce|Sr,8,Cm,m,monoclinic,spglib,C -2y,0.0,,,False,,-11.86919692,-1.9781994866666668,-2.78841485,-0.46473580833333333,-1.9781994866666668,-0.46473580833333333,1.7370404,1.7370404,,0.41582524333333315,False,4.06277857,7.916606743339756,25.53339,90.0,90.0,75.13167656321825,793.744430081096,
0.0,2dm-6354,2dm-3265,mp-1071152,bottom-up,CaGe2,Ca1 Ge2,AB2,Ca-Ge,2,mp-1071152_sub_round2highcri2_new-relax,12,C2/m,Ca|Ge,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,-22.6256643,-3.77094405,-9.82460432,-1.6374340533333334,-3.77094405,-1.6374340533333334,-2.9e-06,-2.9e-06,,0.4668510866666664,False,5.88677912,5.0002084071905575,23.148083,90.0,90.0,126.06150580689578,550.8069624587467,
0.0,2dm-6355,2dm-3501,mp-1074652,bottom-up,Ca2Sn,Ca2 Sn1,AB2,Ca-Sn,2,mp-1074652_sub_round2highcri2_new-relax,2,P-1,Ca|Sn,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,,-34.45079953,-2.870899960833333,-12.56088251,-1.0467402091666667,-2.870899960833333,-1.0467402091666667,-0.0016982,-0.0016982,,0.45173185166666663,False,6.411529257307975,6.410249070976663,28.824571,90.0,90.0,114.9507620285265,1074.1104344767584,
0.09580000000000011,2dm-6356,2dm-3241,mp-1078313,bottom-up,As2Pd,As2 Pd1,AB2,As-Pd,2,mp-1078313_sub_round2highcri2_new-relax,157,P31m,As|Pd,157,P31m,3m,trigonal,spglib,P 3 -2,0.09580000000000011,-2.2864,-2.3822,False,,-43.19312167,-4.799235741111111,-35.11525642,-3.901695157777778,-4.799235741111111,-3.901695157777778,-0.0,-0.0,,0.35208078305555546,False,6.15240194,6.154050811736765,23.849595,90.0,90.0,119.99114130099589,782.089002891412,
0.0,2dm-6357,2dm-3501,mp-1074652,bottom-up,Be2Ge,Be2 Ge1,AB2,Be-Ge,2,mp-1074652_sub_round2highcri2_new-relax,59,Pmmn,Be|Ge,59,Pmmn,mmm,orthorhombic,spglib,P 2 2ab -1ab,0.0,,,False,,-37.27173964,-3.1059783033333335,-22.26365448,-1.85530454,-3.1059783033333335,-1.85530454,-0.000157,-0.000157,,0.9300107216666667,False,4.205528901677698,4.211168763488488,28.824571,90.0,90.0,106.03477963804183,490.6277153066238,
0.0,2dm-6358,2dm-3352,mp-1071032,bottom-up,Te2C,C1 Te2,AB2,C-Te,2,mp-1071032_sub_round2highcri2_new-relax,115,P-4m2,C|Te,115,P-4m2,-42m,tetragonal,spglib,P -4 -2,0.0,,,False,,-12.29025764,-4.096752546666667,-11.44565367,-3.81521789,-4.096752546666667,-3.81521789,1.1e-06,1.1e-06,,1.072931534166666,False,3.27858708,3.27858708,22.855457,90.0,90.0,90.0,245.67635258021275,
0.0,2dm-6359,2dm-3372,mp-1018648,bottom-up,AgN2,Ag1 N2,AB2,Ag-N,2,mp-1018648_sub_round2highcri2_new-relax,10,P2/m,Ag|N,10,P2/m,2/m,monoclinic,spglib,-P 2y,0.0,,,False,,-17.79100502,-5.930335006666667,-15.05058744,-5.0168624799999995,-5.930335006666667,-5.0168624799999995,1.1e-06,1.1e-06,,0.3152248317466677,False,2.83678102,6.27355981,20.816747,90.0,90.0,90.0,370.4697218470813,
0.0,2dm-6360,2dm-3431,mp-1077277,bottom-up,UC2,C2 U1,AB2,C-U,2,mp-1077277_sub_round2highcri2_new-relax,2,P-1,C|U,2,P-1,-1,triclinic,spglib,-P 1,0.0,,,False,,-56.51645567,-9.419409278333333,-52.75998828,-8.79333138,-9.419409278333333,-8.79333138,-6.68e-05,-6.68e-05,,0.6053285650000007,False,2.6679615292183643,3.996501333788533,26.177714,90.0,90.0,70.67523098735217,263.3939901456761,
4.6021,2dm-6361,2dm-3215,mp-1064979,bottom-up,RbCl,Cl1 Rb1,AB,Cl-Rb,2,mp-1064979_sub_round2highcri2_new-relax,123,P4/mmm,Cl|Rb,123,P4/mmm,4/mmm,tetragonal,spglib,-P 4 2,4.6021,-0.545,-5.1471,True,,-6.40991632,-3.20495816,-4.81860332,-2.40930166,-3.20495816,-2.40930166,-0.0,-0.0,,0.14744949500000004,False,4.53314939,4.53314939,20.0,90.0,90.0,90.0,410.98886784114745,
0.006200000000000205,2dm-6362,2dm-3501,mp-1074652,bottom-up,Sr2Ge,Ge1 Sr2,AB2,Ge-Sr,2,mp-1074652_sub_round2highcri2_new-relax,129,P4/nmm,Ge|Sr,129,P4/nmm,4/mmm,tetragonal,spglib,P 4ab 2ab -1ab,0.006200000000000205,-1.4344,-1.4406,True,,-29.43513843,-2.4529282025,-8.68641912,-0.72386826,-2.4529282025,-0.72386826,-0.0,-0.0,,0.748500724166667,False,8.524221113265378,8.522621033528281,28.824571,90.0,90.0,90.15709810784432,2094.0599171115487,
0.0,2dm-6363,2dm-3308,mp-1025100,bottom-up,YGe5,Ge5 Y1,AB5,Ge-Y,2,mp-1025100_sub_round2highcri2_new-relax,47,Pmmm,Ge|Y,47,Pmmm,mmm,orthorhombic,spglib,-P 2 2,0.0,,,False,,-28.76047461,-4.793412435,-14.81956307,-2.469927178333333,-4.793412435,-2.469927178333333,-9e-07,-9e-07,,0.4561385686111121,False,3.47366905,6.33810598,23.460598,90.0,90.0,90.0,516.5198471445772,
0.0,2dm-6364,2dm-3431,mp-1077277,bottom-up,USi2,Si2 U1,AB2,Si-U,2,mp-1077277_sub_round2highcri2_new-relax,12,C2/m,Si|U,12,C2/m,2/m,monoclinic,spglib,-C 2y,0.0,,,False,,,,-38.33043312,-6.38840552,,-6.38840552,3.7558244,3.7558244,,,False,3.612829599851167,5.362881658772088,26.177714,90.0,90.0,70.31985269801342,477.5710565081283,
0.024799999999999933,2dm-6365,2dm-3242,mp-1021511,bottom-up,HgS,Hg1 S1,AB,Hg-S,2,mp-1021511_sub_round2highcri2_new-relax,156,P3m1,Hg|S,156,P3m1,3m,trigonal,spglib,"P 3 -2""",0.024799999999999933,-4.3686,-4.3934,True,,-4.39689221,-2.198446105,-2.30171442,-1.15085721,-2.198446105,-1.15085721,-0.0,-0.0,,0.14977616000000005,False,4.2852672,4.285266942613606,20.16693,90.0,90.0,120.00000198687121,320.72011668458657,
0.1990000000000003,2dm-6366,2dm-3415,mp-1078607,bottom-up,BiTe,Bi1 Te1,AB,Bi-Te,2,mp-1078607_sub_round2highcri2_new-relax,14,P2_1/c,Bi|Te,14,P2_1/c,2/m,monoclinic,spglib,-P 2ybc,0.1990000000000003,-2.0159,-2.2149,True,,,,-18.44380272,-2.30547534,,-2.30547534,0.014298,0.014298,,,False,8.29049051,7.51817919,22.0755,90.0,90.0,90.0,1375.9525201864903,
0.0,2dm-84,2dm-3377,mp-10264,bottom-up,PtS,Pt1 S1,AB,Pt-S,2,mp-10264_sub_round2highcri2-relax,164,P-3m1,Pt|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-20.46391983,-5.1159799575,-16.98172472,-4.24543118,-5.1159799575,-4.24543118,1.5e-05,1.5e-05,0.11307158000000062,0.389541715,False,3.51926099,3.5192609702768562,23.678874,90.0,90.0,120.00000009139391,253.97713887771113,
0.0,2dm-152,2dm-3377,mp-10264,bottom-up,PtSe,Pt1 Se1,AB,Pt-Se,2,mp-10264_sub_round2highcri2-relax,164,P-3m1,Pt|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,True,-19.35676084,-4.83919021,-15.42759019,-3.8568975475,-4.83919021,-3.8568975475,2e-07,2e-07,0.12503090500000003,0.2634914087500002,False,3.68430329,3.684302945951203,23.678874,90.0,90.0,120.0000029992771,278.3571443089527,
0.0,2dm-6459,2dm-3053,mp-11693,bottom-up,PtS,Pt1 S1,AB,Pt-S,2,mp-11693_sub_round2highcri2-relax,164,P-3m1,Pt|S,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-21.28887229,-5.3222180725,-17.83658166,-4.459145415,-5.3222180725,-4.459145415,2.05e-05,2.05e-05,0.10862130749999999,0.18330359999999946,False,3.64018482,3.6401846112206946,23.10591604,90.0,90.0,119.99999505084908,265.1555292952238,
0.0,2dm-6460,2dm-3053,mp-11693,bottom-up,PtSe,Pt1 Se1,AB,Pt-Se,2,mp-11693_sub_round2highcri2-relax,164,P-3m1,Pt|Se,164,P-3m1,-3m,trigonal,spglib,"-P 3 2""",0.0,,,False,,-20.10072796,-5.02518199,-16.2183019,-4.054575475,-5.02518199,-4.054575475,2.4e-06,2.4e-06,0.12698862500000008,0.07749962875000005,False,3.78667673,3.7866764989498463,23.44590518,90.0,90.0,119.99999452274146,291.14819036432704,