ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1189006 | mp-1189006 | KLiMn2(SiO3)4 | # generated using pymatgen
data_KLiMn2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24275956
_cell_length_b 5.24275956
_cell_length_c 10.35315218
_cell_angle_alpha 94.05856195
_cell_angle_beta 94.05856195
_cell_angle_gamma 118.68993300
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_KLiMn2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34623000
_cell_length_b 9.02019601
_cell_length_c 10.35315218
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.97913693
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.3400338399563316,
2.283016921813077,
-0.3710617927935138
],
[
0,
0,
5.17657609
],
[
2.542916981267145,
1.5769756746070087,
4.805514297206487
],
[
0.13715069864551824,
2.9890581690191462,
4.805514297206487
],
[
3.7327081917972715,
0.48787615... | [
[
5.229611931099693,
0,
-0.37106179279351387
],
[
-2.5495442511870294,
4.566033843626154,
-0.37106179279351387
],
[
0,
0,
10.35315218
]
] | [
19,
3,
25,
25,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.828382 | 2.041 | 0 | 12 | 12 | [
"K",
"Li",
"Mn",
"O",
"Si"
] |
mp-1218345 | mp-1218345 | SrCaAl4 | # generated using pymatgen
data_SrCaAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76383385
_cell_length_b 5.76383385
_cell_length_c 5.76383385
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrCaAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15129200
_cell_length_b 8.15129200
_cell_length_c 8.15129200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.327751024861777,
2.3530753157802438,
5.763833849999999
],
[
1.6638755124308884,
1.1765376578901212,
2.8819169249999996
],
[
5.824847141528195,
4.118785383536688,
7.202576118384676
],
[
5.824847141528195,
4.118785383536688,
10.088925431615326
],
[
... | [
[
4.991626537292666,
0,
2.8819169250000005
],
[
1.6638755124308893,
4.706150631560489,
2.8819169250000014
],
[
0,
0,
5.763833849999999
]
] | [
38,
20,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.281736 | 0 | 0.012954 | 216 | 216 | [
"Al",
"Ca",
"Sr"
] |
mp-1184636 | mp-1184636 | HfThTc2 | # generated using pymatgen
data_HfThTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81806297
_cell_length_b 4.81806297
_cell_length_c 4.81806297
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfThTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81377000
_cell_length_b 6.81377000
_cell_length_c 6.81377000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7817099527020672,
1.9669659708497433,
4.81806297
],
[
0,
0,
0
],
[
4.1725649290531015,
2.950448956274614,
7.227094455
],
[
1.3908549763510343,
0.9834829854248726,
2.4090314850000016
]
] | [
[
4.1725649290531015,
0,
2.4090314850000003
],
[
1.390854976351034,
3.933931941699485,
2.4090314850000003
],
[
0,
0,
4.81806297
]
] | [
72,
90,
43,
43
] | [
1,
1,
1
] | -0.249507 | 0 | 0.045234 | 225 | 225 | [
"Hf",
"Tc",
"Th"
] |
mp-1220597 | mp-1220597 | Nb3SnH2 | # generated using pymatgen
data_Nb3SnH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45698127
_cell_length_b 5.45698127
_cell_length_c 5.46481400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.20139151
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb3SnH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70376200
_cell_length_b 7.73088800
_cell_length_c 5.46481400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.05158641356212676,
4.071106614591466,
4.0986105
],
[
1.4048994304634965,
5.419671151193019,
1.3662035000000003
],
[
2.7039697881771985,
2.7627052120313293,
2.7324070000000003
],
[
0.03590576562783038,
1.3782885299607386,
4.0986104999999995
],
[
... | [
[
5.456981270000001,
0,
3.3414373226562796e-16
],
[
0.019180949179410482,
5.45694755997521,
3.341437322656279e-16
],
[
0,
0,
5.464814
]
] | [
41,
41,
41,
41,
41,
41,
50,
50,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.27369 | 0 | 0.004421 | 40 | 40 | [
"H",
"Nb",
"Sn"
] |
mp-1184933 | mp-1184933 | In3Hg | # generated using pymatgen
data_In3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57189610
_cell_length_b 6.57189610
_cell_length_c 5.86775700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000098
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57189610
_cell_length_b 6.57189610
_cell_length_c 5.86775700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.400817750000002,
4.739292699544949,
-1.6367996475521118
],
[
4.400817750000001,
1.9042724357666574,
3.2571108151129216e-8
],
[
4.400817750000002,
4.739292699544949,
1.6367998096759877
],
[
1.4669392500000005,
0.9521362178833284,
4.922747794899604
],
... | [
[
5.867757,
0,
3.5929649141122377e-16
],
[
2.1790026605433595e-15,
5.6914289174282775,
-3.2859479526525086
],
[
0,
0,
6.5718961
]
] | [
49,
49,
49,
49,
49,
49,
80,
80
] | [
1,
1,
1
] | 0.029145 | 0 | 0.029145 | 194 | 194 | [
"Hg",
"In"
] |
mp-1101371 | mp-1101371 | SmLuO3 | # generated using pymatgen
data_SmLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69903600
_cell_length_b 5.95866100
_cell_length_c 8.29914200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69903600
_cell_length_b 5.95866100
_cell_length_c 8.29914200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.615710394644,
0.327088778273,
2.0747855000000004
],
[
2.7661923946440004,
2.652241721727,
6.2243565
],
[
2.932843605356,
3.3064192782729998,
2.0747855000000004
],
[
0.08332560535599966,
5.631572221727001,
6.2243565
],
[
2.849518,
0,
1.7... | [
[
5.699036,
0,
3.489653097812768e-16
],
[
-3.6486275604270833e-16,
5.958661,
3.6486275604270833e-16
],
[
0,
0,
8.299142
]
] | [
62,
62,
62,
62,
71,
71,
71,
71,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.95347 | 4.7782 | 0.039545 | 62 | 62 | [
"Lu",
"O",
"Sm"
] |
mp-1519154 | mp-1519154 | NaEuDyWO6 | # generated using pymatgen
data_NaEuDyWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88982604
_cell_length_b 5.88982604
_cell_length_c 5.88982604
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaEuDyWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32947187
_cell_length_b 8.32947187
_cell_length_c 8.32947187
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.700246324837031,
1.202255705979771,
2.944913019999998
],
[
5.100738974511101,
3.6067671179393157,
8.834739059999997
],
[
0,
0,
0
],
[
3.400492649674067,
2.404511411959543,
5.889826039999998
],
[
2.605302643749929,
3.529079903000999,
4.5... | [
[
5.100738974511102,
0,
2.9449130199999995
],
[
1.7002463248370328,
4.809022823919088,
2.944913019999999
],
[
0,
0,
5.889826039999999
]
] | [
11,
63,
66,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.881303 | 0.3176 | 0.030553 | 216 | 216 | [
"Dy",
"Eu",
"Na",
"O",
"W"
] |
mp-1184216 | mp-1184216 | ErMgAu2 | # generated using pymatgen
data_ErMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88373905
_cell_length_b 4.88373905
_cell_length_c 4.88373905
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90665000
_cell_length_b 6.90665000
_cell_length_c 6.90665000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.819628055169388,
1.9937781182341086,
4.883739049999999
],
[
0,
0,
0
],
[
1.4098140275846933,
0.9968890591170536,
2.4418695249999987
],
[
4.2294420827540815,
2.990667177351164,
7.3256085749999995
]
] | [
[
4.2294420827540815,
0,
2.4418695249999995
],
[
1.4098140275846933,
3.9875562364682198,
2.441869525
],
[
0,
0,
4.88373905
]
] | [
68,
12,
79,
79
] | [
1,
1,
1
] | -0.79007 | 0 | 0 | 225 | 225 | [
"Au",
"Er",
"Mg"
] |
mp-1187940 | mp-1187940 | Zr2CuRe | # generated using pymatgen
data_Zr2CuRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67030311
_cell_length_b 4.67030311
_cell_length_c 4.67030311
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2CuRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60480600
_cell_length_b 6.60480600
_cell_length_c 6.60480600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.04460113663347,
2.859964890908345,
7.0054546649999985
],
[
1.3482003788778232,
0.9533216303027816,
2.3351515549999995
],
[
2.696400757755647,
1.9066432606055628,
4.670303109999998
],
[
0,
0,
0
]
] | [
[
4.04460113663347,
0,
2.3351515549999995
],
[
1.3482003788778225,
3.8132865212111264,
2.3351515549999995
],
[
0,
0,
4.670303109999999
]
] | [
40,
40,
29,
75
] | [
1,
1,
1
] | -0.214951 | 0 | 0.024142 | 225 | 225 | [
"Cu",
"Re",
"Zr"
] |
mp-1211529 | mp-1211529 | La5SbPb3 | # generated using pymatgen
data_La5SbPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92328174
_cell_length_b 9.92328174
_cell_length_c 7.19640100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999826
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La5SbPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92328174
_cell_length_b 9.92328174
_cell_length_c 7.19640100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.397300750000002,
6.354996713230828,
3.6690588057587807
],
[
1.7991002500000017,
2.238817513198144,
1.2925818032580094
],
[
5.397300749999999,
1.4678715537627475e-17,
2.5851637424961003
],
[
1.7991002500000008,
9.107346558472104e-17,
7.3381179975038995
... | [
[
7.196401,
0,
4.4065247250154057e-16
],
[
3.2902008151699076e-15,
8.593814226428972,
-4.96164113098321
],
[
0,
0,
9.92328174
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
51,
51,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.731974 | 0 | 0.058222 | 193 | 193 | [
"La",
"Pb",
"Sb"
] |
mp-1188383 | mp-1188383 | Cu5(AsO6)2 | # generated using pymatgen
data_Cu5(AsO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14152555
_cell_length_b 6.12144458
_cell_length_c 7.08032691
_cell_angle_alpha 97.80482334
_cell_angle_beta 109.87725840
_cell_angle_gamma 106.75067125
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cu5(AsO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12144458
_cell_length_b 6.14152555
_cell_length_c 7.08032691
_cell_angle_alpha 109.87725840
_cell_angle_beta 97.80482334
_cell_angle_gamma 106.75067125
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
-0.09577137231358628,
5.389834329933487,
0.057078352465685385
],
[
4.0877045176584375,
0.0010296550211266128,
4.103805221486049
],
[
0.9567029433296553,
2.72053724605524,
0.9385186547799415
],
[
3.0352302020151964,
2.670326738899... | [
[
6.064738039412715,
0,
-0.8312859070811909
],
[
-2.0728048940678634,
5.390863984954613,
-2.0881574289670746
],
[
0,
0,
7.08032691
]
] | [
29,
29,
29,
29,
29,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.129246 | 0.0894 | 0.013415 | 2 | 2 | [
"As",
"Cu",
"O"
] |
mp-28931 | mp-28931 | Ga2TeO6 | # generated using pymatgen
data_Ga2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62573500
_cell_length_b 4.62573500
_cell_length_c 9.10721300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ga2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62573500
_cell_length_b 4.62573500
_cell_length_c 9.10721300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.0491222340390003
],
[
2.3128675,
2.3128675,
7.602728734039
],
[
2.3128675,
2.3128675,
1.5044842659610003
],
[
0,
0,
6.058090765961
],
[
2.3128675,
2.3128675,
4.5536065
],
[
0,
0,
0
],
[
3.7350682286899994,
... | [
[
4.625735,
0,
2.832445780726941e-16
],
[
-2.832445780726941e-16,
4.625735,
2.832445780726941e-16
],
[
0,
0,
9.107213
]
] | [
31,
31,
31,
31,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.928705 | 0.7535 | 0 | 136 | 136 | [
"Ga",
"O",
"Te"
] |
mp-1183758 | mp-1183758 | CeSmZn2 | # generated using pymatgen
data_CeSmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21185074
_cell_length_b 5.21185074
_cell_length_c 5.21185074
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37067000
_cell_length_b 7.37067000
_cell_length_c 7.37067000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0090634277151516,
2.1277291547578185,
5.211850739999999
],
[
0,
0,
0
],
[
4.5135951415727265,
3.1915937321367287,
7.81777611
],
[
1.5045317138575753,
1.0638645773789093,
2.6059253699999996
]
] | [
[
4.513595141572726,
0,
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],
[
1.5045317138575764,
4.255458309515639,
2.6059253699999996
],
[
0,
0,
5.21185074
]
] | [
58,
62,
30,
30
] | [
1,
1,
1
] | -0.249195 | 0 | 0.033586 | 225 | 225 | [
"Ce",
"Sm",
"Zn"
] |
mp-1215228 | mp-1215228 | ZrTi4Be5 | # generated using pymatgen
data_ZrTi4Be5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98141600
_cell_length_b 2.98141600
_cell_length_c 14.87337100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ZrTi4Be5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98141600
_cell_length_b 2.98141600
_cell_length_c 14.87337100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.490708,
1.490708,
1.8255907806633525e-16
],
[
1.490708,
1.490708,
3.109783902164
],
[
1.490708,
1.490708,
6.002015006711
],
[
1.490708,
1.490708,
8.871355993289
],
[
1.490708,
1.490708,
11.763587097836
],
[
0,
0,
13.1435... | [
[
2.981416,
0,
1.8255907806633525e-16
],
[
-1.8255907806633525e-16,
2.981416,
1.8255907806633525e-16
],
[
0,
0,
14.873371
]
] | [
40,
22,
22,
22,
22,
4,
4,
4,
4,
4
] | [
1,
1,
1
] | -0.123934 | 0 | 0.021403 | 123 | 123 | [
"Be",
"Ti",
"Zr"
] |
mp-1206046 | mp-1206046 | Zr6CoBi2 | # generated using pymatgen
data_Zr6CoBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66954600
_cell_length_b 7.96497329
_cell_length_c 7.96497329
_cell_angle_alpha 119.99999407
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr6CoBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96497329
_cell_length_b 7.96497329
_cell_length_c 3.66954600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8347729999999998,
5.272021058320633,
-3.043803140957315
],
[
1.834773,
1.6258485634633502,
0.9386838814143252
],
[
1.834773,
5.924894705097981e-18,
6.08760519062713
],
[
-1.6526936812303313e-16,
2.6990536085686117,
-1.558299513695469
],
[
-2.57... | [
[
3.669546,
0,
2.2469488816119867e-16
],
[
-4.223726976626759e-16,
6.8978696217839826,
-3.9824873589158596
],
[
0,
0,
7.96497329
]
] | [
40,
40,
40,
40,
40,
40,
27,
83,
83
] | [
1,
1,
1
] | -0.35508 | 0 | 0 | 189 | 189 | [
"Bi",
"Co",
"Zr"
] |
mp-1206522 | mp-1206522 | Yb(ZnGa)2 | # generated using pymatgen
data_Yb(ZnGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20247829
_cell_length_b 6.20247829
_cell_length_c 6.20247829
_cell_angle_alpha 140.55264496
_cell_angle_beta 140.55264496
_cell_angle_gamma 57.01513968
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Yb(ZnGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18647800
_cell_length_b 4.18647800
_cell_length_c 10.90090600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.829011712533466,
0.9770431258932304,
1.688368576876308
],
[
0.60531075554817,
2.931129377679691,
1.6883685768665686
],
[
1.3282448204653814,
1.511509164791849,
3.70481904816022
],
[
2.106077647616255,
2.396663338781073,
-0.... | [
[
3.9408621910261146,
0,
-1.4128705681188227
],
[
-0.5065397229444782,
3.908172503572922,
-1.4128705681383011
],
[
0,
0,
6.20247829
]
] | [
70,
30,
30,
31,
31
] | [
1,
1,
1
] | -0.391832 | 0 | 0.001657 | 139 | 139 | [
"Ga",
"Yb",
"Zn"
] |
mp-985286 | mp-985286 | Ac2Mg | # generated using pymatgen
data_Ac2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46525307
_cell_length_b 7.46525307
_cell_length_c 7.46525307
_cell_angle_alpha 148.08520913
_cell_angle_beta 148.08520913
_cell_angle_gamma 45.75959567
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ac2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10473200
_cell_length_b 4.10473200
_cell_length_c 13.75581201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.073719116942519,
3.3362030628142465,
3.2842406221453504
],
[
0.5501633389190854,
0.597145199843675,
1.9240461201422547
],
[
1.811941227930802,
1.9666741313289604,
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]
] | [
[
3.946561865343905,
0,
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],
[
-0.3226794094823005,
3.9333482626579213,
-1.128483163929046
],
[
0,
0,
7.46525307
]
] | [
89,
89,
12
] | [
1,
1,
1
] | -0.017062 | 0 | 0.032931 | 139 | 139 | [
"Ac",
"Mg"
] |
mp-1224871 | mp-1224871 | Ga3GePt8 | # generated using pymatgen
data_Ga3GePt8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12565500
_cell_length_b 5.58731000
_cell_length_c 8.00150394
_cell_angle_alpha 89.85983776
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ga3GePt8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58731000
_cell_length_b 4.12565500
_cell_length_c 8.00150394
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14016224
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.381077154362596e-16,
3.888594092632087,
3.19597557636959
],
[
2.0628274999999996,
4.4688177380678376,
7.1495298080571965
],
[
2.0628275,
1.7035880707959008,
4.8396523471903015
],
[
-6.7450584034974e-17,
1.1015516323879786,
0.8339789687851854
],
[
... | [
[
4.125655,
0,
2.526235095068137e-16
],
[
-3.421230416730864e-16,
5.587293281806407,
0.013668181334524656
],
[
0,
0,
8.00150394
]
] | [
31,
31,
31,
32,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.487508 | 0 | 0.008854 | 6 | 6 | [
"Ga",
"Ge",
"Pt"
] |
mp-1222524 | mp-1222524 | Li3Co(NiO3)2 | # generated using pymatgen
data_Li3Co(NiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90879667
_cell_length_b 2.90879667
_cell_length_c 14.38526500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001516
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Li3Co(NiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90879667
_cell_length_b 2.90879667
_cell_length_c 14.38526500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
5.113536263659438e-16,
1.6793946687163857,
11.939956958445
],
[
0,
0,
7.1926325
],
[
1.454398001734325,
0.8396973343581928,
2.4453080415550024
],
[
0,
0,
0
],
[
1.454398001734325,
0.8396973343581928,
9.60150266531
],
[
5.113536263... | [
[
2.908796003468649,
0,
8.23994845148731e-16
],
[
-1.4543980017343243,
2.519092003074579,
1.78112426564299e-16
],
[
0,
0,
14.385265
]
] | [
3,
3,
3,
27,
28,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.519199 | 0 | 0.074376 | 164 | 164 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-777369 | mp-777369 | Mn6O5F7 | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78559900
_cell_length_b 5.71061205
_cell_length_c 7.87064686
_cell_angle_alpha 86.11088258
_cell_angle_beta 87.51372641
_cell_angle_gamma 86.08118346
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78559900
_cell_length_b 5.71061205
_cell_length_c 7.87064686
_cell_angle_alpha 86.11088258
_cell_angle_beta 87.51372641
_cell_angle_gamma 86.08118346
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.622399362402426,
2.7569391125747855,
8.15397087069745
],
[
2.8182009856545314,
4.836704565276253,
5.763792518445423
],
[
2.4028405986575803,
0.9950664193390019,
2.7759414392565818
],
[
4.877590167745121,
1.8566560841402093,
5.609501834134833
],
[
... | [
[
4.7810940421849635,
0,
0.20759949080968296
],
[
0.37382965439782373,
5.685184195323045,
0.3873267875413016
],
[
0,
0,
7.87064686
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.423292 | 0 | 0.06066 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-1227351 | mp-1227351 | Ca2Ga7Ag | # generated using pymatgen
data_Ca2Ga7Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31465300
_cell_length_b 4.31465300
_cell_length_c 11.07144000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2Ga7Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31465300
_cell_length_b 4.31465300
_cell_length_c 11.07144000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1573265,
0,
8.303801428800002
],
[
-1.3209814964703812e-16,
2.1573265,
2.7676385712000005
],
[
-1.3209814964703812e-16,
2.1573265,
9.5379348456
],
[
2.1573265,
0,
4.011614498160001
],
[
2.1573265,
0,
1.5335051544000002
],
[
-1.3... | [
[
4.314653,
0,
2.6419629929407624e-16
],
[
-2.6419629929407624e-16,
4.314653,
2.6419629929407624e-16
],
[
0,
0,
11.07144
]
] | [
20,
20,
31,
31,
31,
31,
31,
31,
31,
47
] | [
1,
1,
1
] | -0.366978 | 0 | 0 | 115 | 115 | [
"Ag",
"Ca",
"Ga"
] |
mp-1205964 | mp-1205964 | Ca2FeH6 | # generated using pymatgen
data_Ca2FeH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95320946
_cell_length_b 4.95320946
_cell_length_c 4.95320946
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2FeH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00489600
_cell_length_b 7.00489600
_cell_length_c 7.00489600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2896052226254,
3.033208941531651,
7.429814189999999
],
[
1.4298684075417998,
1.0110696471772165,
2.4766047299999996
],
[
0,
0,
0
],
[
2.079809372716295,
3.1251232610172375,
3.6023355036025793
],
[
3.6396642574509053,
0.9191553276916302,
... | [
[
4.289605222625401,
0,
2.47660473
],
[
1.4298684075417993,
4.044278588708868,
2.47660473
],
[
0,
0,
4.953209459999999
]
] | [
20,
20,
26,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.652557 | 1.5673 | 0 | 225 | 225 | [
"Ca",
"Fe",
"H"
] |
mp-770779 | mp-770779 | VCrO3 | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10626206
_cell_length_b 5.49689554
_cell_length_c 9.07876893
_cell_angle_alpha 85.22104282
_cell_angle_beta 73.67217411
_cell_angle_gamma 117.66116830
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10626206
_cell_length_b 5.49689554
_cell_length_c 9.07876893
_cell_angle_alpha 94.77895718
_cell_angle_beta 106.32782589
_cell_angle_gamma 117.66116830
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5534015922428326,
2.0720395903230915,
4.430166595577768
],
[
2.555321341684091,
0.23499183650818317,
1.4656453026738223
],
[
0.006437865703479248,
2.5645850782901465,
2.9649764373987524
],
[
2.546575793943594,
2.5638101249588496,
7.3543280216221
],
... | [
[
5.106261925159032,
0,
-0.0011734848212091593
],
[
-2.552227544411892,
4.640439109561298,
-1.4725216499838232
],
[
0,
0,
8.847112153850468
]
] | [
23,
23,
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.441186 | 1.6807 | 0.009381 | 1 | 1 | [
"Cr",
"O",
"V"
] |
mp-1219588 | mp-1219588 | RbMgCoF6 | # generated using pymatgen
data_RbMgCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34147505
_cell_length_b 7.34147505
_cell_length_c 7.34147505
_cell_angle_alpha 120.52917821
_cell_angle_beta 119.83951752
_cell_angle_gamma 89.68203906
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_RbMgCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28267600
_cell_length_b 7.35927600
_cell_length_c 10.41118200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.185603901816806,
0.7940793011626304,
7.355331869954643
],
[
4.2450666534893235,
5.215435832090209,
7.25123211438758
],
[
4.215335277653065,
3.0047575666264192,
3.6325444671903067
],
[
1.0534699599118695,
3.0047575666264192,
1.8264574965784697
],
[
... | [
[
6.32373063548239,
0,
3.6121739412236744
],
[
2.106939919823739,
6.0095151332528385,
3.652914993156939
],
[
0,
0,
7.341475049961609
]
] | [
37,
37,
12,
12,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.910913 | 1.9239 | 0.00071 | 74 | 74 | [
"Co",
"F",
"Mg",
"Rb"
] |
mp-3589 | mp-3589 | BPO4 | # generated using pymatgen
data_BPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59577453
_cell_length_b 4.59577453
_cell_length_c 4.59577453
_cell_angle_alpha 122.20170512
_cell_angle_beta 122.20170512
_cell_angle_gamma 86.22704439
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44199400
_cell_length_b 4.44199400
_cell_length_c 6.70984000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BP... | [
[
0.08346819092084555,
2.777925307469031,
0.15120768513256388
],
[
0,
0,
0
],
[
-0.028277648405026955,
3.21663379152659,
-1.250553781623631
],
[
1.5104228136279259,
2.750675712152964,
0.5158245264736453
],
[
3.4182335428530237,
1.42713505135955... | [
[
3.888840117377049,
0,
-2.1466795795019102
],
[
-1.1849891178978886,
3.7039004099587074,
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],
[
0,
0,
4.59577453
]
] | [
5,
15,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.764644 | 7.2758 | 0 | 82 | 82 | [
"B",
"P",
"O"
] |
mp-1225267 | mp-1225267 | DyAlGa | # generated using pymatgen
data_DyAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44425052
_cell_length_b 4.44425052
_cell_length_c 3.59317900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000773
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44425052
_cell_length_b 4.44425052
_cell_length_c 3.59317900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.796589500000001,
2.5658890342043135,
3.461742407955085e-7
],
[
1.7965895000000005,
1.2829445171021572,
2.22212543308712
]
] | [
[
3.593179,
0,
2.2001875805567439e-16
],
[
1.4735523661911802e-15,
3.8488335513064698,
-2.222124740738638
],
[
0,
0,
4.44425052
]
] | [
66,
13,
31
] | [
1,
1,
1
] | -0.56761 | 0 | 0.012084 | 187 | 187 | [
"Al",
"Dy",
"Ga"
] |
mp-1518304 | mp-1518304 | BaSrDyNbO6 | # generated using pymatgen
data_BaSrDyNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01202141
_cell_length_b 6.01202141
_cell_length_c 6.01202141
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaSrDyNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50228222
_cell_length_b 8.50228222
_cell_length_c 8.50228222
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7355210897186493,
1.2271987314323218,
3.006010705000002
],
[
5.206563269155941,
3.681596194296964,
9.018032115
],
[
0,
0,
0
],
[
3.471042179437295,
2.4543974628646423,
6.012021410000001
],
[
2.6473063203774894,
3.61933588656007,
4.58526... | [
[
5.206563269155941,
0,
3.0060107049999996
],
[
1.7355210897186466,
4.9087949257292856,
3.0060107050000004
],
[
0,
0,
6.01202141
]
] | [
56,
38,
66,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.431822 | 2.8763 | 0.032056 | 216 | 216 | [
"Ba",
"Dy",
"Nb",
"O",
"Sr"
] |
mp-10009 | mp-10009 | GaTe | # generated using pymatgen
data_GaTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13459945
_cell_length_b 4.13459945
_cell_length_c 18.42557000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999121
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13459945
_cell_length_b 4.13459945
_cell_length_c 18.42557000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.067299999663097,
1.193555999865447,
15.054446138370002
],
[
8.831972190879097e-16,
2.387111999730895,
5.841661138370001
],
[
8.831972190879097e-16,
2.387111999730895,
3.37112386163
],
[
2.067299999663097,
1.193555999865447,
12.58390886163
],
[
... | [
[
4.134599999326192,
0,
1.1712368561198926e-15
],
[
-2.0672999996630947,
3.5806679995963417,
2.531711991099453e-16
],
[
0,
0,
18.42557
]
] | [
31,
31,
31,
31,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.575092 | 0.898 | 0 | 194 | 194 | [
"Ga",
"Te"
] |
mp-1218989 | mp-1218989 | SmThCN | # generated using pymatgen
data_SmThCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38429834
_cell_length_b 6.38429834
_cell_length_c 6.38429813
_cell_angle_alpha 33.84963270
_cell_angle_beta 33.84963270
_cell_angle_gamma 33.84962986
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmThCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71715012
_cell_length_b 3.71715012
_cell_length_c 18.03834149
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8798713047295803,
2.3784524028044163,
6.4025923445770925
],
[
1.2910364961170218,
0.7914357500864955,
2.141604498102899
],
[
5.1519561044829665,
3.1582703170883786,
2.2221790910561814
],
[
2.6010970627790995,
1.5945337030516924,
4.220690776777433
]
] | [
[
3.5561515380749724,
0,
1.082123903102721
],
[
1.613432849168495,
3.169076869212393,
1.082123903102721
],
[
0,
0,
6.38429813
]
] | [
62,
90,
6,
7
] | [
1,
1,
1
] | -0.942488 | 0 | 0.044109 | 160 | 160 | [
"C",
"N",
"Sm",
"Th"
] |
mp-1225695 | mp-1225695 | CuNi | # generated using pymatgen
data_CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44746156
_cell_length_b 2.44746210
_cell_length_c 4.14065300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.28643781
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.61971300
_cell_length_b 4.13489800
_cell_length_c 4.14065300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | [
[
0.7010219724410396,
1.1064774024610122,
2.0703265
],
[
0,
0,
0
]
] | [
[
2.4474621,
0,
1.4986383133997297e-16
],
[
-1.045418155117921,
2.2129548049220245,
1.4986379827450937e-16
],
[
0,
0,
4.140653
]
] | [
29,
28
] | [
1,
1,
1
] | 0.064863 | 0 | 0.064863 | 65 | 65 | [
"Cu",
"Ni"
] |
mp-1002572 | mp-1002572 | LiMnO2 | # generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14729131
_cell_length_b 5.21506637
_cell_length_c 5.67499500
_cell_angle_alpha 90.00002107
_cell_angle_beta 89.99995961
_cell_angle_gamma 89.99821457
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83749750
_cell_length_b 5.14729131
_cell_length_c 5.21506637
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00011214215093777335,
2.6076427001275224,
1.4193152905849664
],
[
0.0001018475683177759,
2.6076427001275224,
4.256875215522709
],
[
2.5737875740272473,
5.2150090017375685,
5.674353622040387
],
[
2.5737875740272473,
5.2150090017375685,
2.836929896975387... | [
[
5.147291309998721,
0,
0.0000036285237355367808
],
[
0.0001625099807363711,
5.21506636746761,
-0.0000019177930621029633
],
[
0,
0,
5.674995
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.117314 | 0.8595 | 0.042556 | 58 | 58 | [
"Li",
"Mn",
"O"
] |
mp-626680 | mp-626680 | Fe(HO)2 | # generated using pymatgen
data_Fe(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32288925
_cell_length_b 7.39547202
_cell_length_c 7.33252818
_cell_angle_alpha 101.94251367
_cell_angle_beta 89.99591763
_cell_angle_gamma 89.95162355
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31500099
_cell_length_b 3.31500099
_cell_length_c 4.63725026
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6622077574255272,
1.7953705596096805,
5.166933023638077
],
[
3.323214626638052,
3.5854683610798013,
2.942821417158239
],
[
0.00023282941396067131,
0.0009039013953527512,
0.0017688139793071251
],
[
1.6624509072191933,
5.3794902424170505,
0.7104677902715... | [
[
3.322888065572257,
0,
0.002805609207603348
],
[
0.0018035664359854371,
7.173820598040015,
-1.5173214177553216
],
[
0,
0,
7.395472020000001
]
] | [
26,
26,
26,
26,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.36116 | 2.4707 | 0.000428 | 164 | 164 | [
"Fe",
"H",
"O"
] |
mp-1228956 | mp-1228956 | AlAu4 | # generated using pymatgen
data_AlAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96940589
_cell_length_b 2.96940589
_cell_length_c 10.91795077
_cell_angle_alpha 85.85175533
_cell_angle_beta 85.85175533
_cell_angle_gamma 70.51505966
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84943000
_cell_length_b 3.42819400
_cell_length_c 10.91795077
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.08233660
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.4149023026817193,
1.713898461356597,
2.207341252399062
],
[
0.7827429085856505,
0.5555263520072713,
4.387594750731543
],
[
3.1563789704624616,
2.2401374394842035,
6.959953582865019
],
[
1.5242195763663922,
1.0817653301348769,
... | [
[
2.961626719035447,
0,
0.21479878179828046
],
[
0.9774951600126642,
2.795663791491474,
0.21479878179828046
],
[
0,
0,
10.91795077
]
] | [
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.139186 | 0 | 0.071756 | 12 | 12 | [
"Al",
"Au"
] |
mp-1219027 | mp-1219027 | SmHo3Ni4 | # generated using pymatgen
data_SmHo3Ni4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15717900
_cell_length_b 5.39817994
_cell_length_c 7.12045053
_cell_angle_alpha 89.45643428
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmHo3Ni4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39817994
_cell_length_b 4.15717900
_cell_length_c 7.12045053
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.54356572
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1178842500000004,
3.3904550347327267,
4.79131238344321
],
[
3.11788425,
4.699357597902501,
1.2292857639400252
],
[
1.0392947499999994,
1.9884974353685811,
2.2405389345199027
],
[
1.0392947499999996,
0.7034051723701268,
5.858313520270361
],
[
3.... | [
[
4.157179,
0,
2.545537977916297e-16
],
[
-3.305283143453183e-16,
5.397937014581592,
-0.05121182703629422
],
[
0,
0,
7.12045053
]
] | [
62,
67,
67,
67,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.43814 | 0 | 0.003746 | 6 | 6 | [
"Ho",
"Ni",
"Sm"
] |
mp-4073 | mp-4073 | Sm(CoB)2 | # generated using pymatgen
data_Sm(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49165172
_cell_length_b 5.49165172
_cell_length_c 5.49165172
_cell_angle_alpha 142.02336818
_cell_angle_beta 142.02336818
_cell_angle_gamma 54.79360107
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57369600
_cell_length_b 3.57369600
_cell_length_c 9.75142801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.4343957724079477,
0.8388654381683494,
1.583033336428571
],
[
0.5447210201178128,
2.5165963145050485,
1.583033336371604
],
[
1.962472333258797,
2.210386941341332,
0.21155966722836514
],
[
1.0166444592669635,
1.1450748113320657,
... | [
[
3.3792331485530154,
0,
-1.1627925235429462
],
[
-0.40011635602725476,
3.355461752673398,
-1.1627925236568792
],
[
0,
0,
5.49165172
]
] | [
62,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.517755 | 0 | 0 | 139 | 139 | [
"Sm",
"Co",
"B"
] |
mp-1223834 | mp-1223834 | Hf2AlSi | # generated using pymatgen
data_Hf2AlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38525543
_cell_length_b 5.38525543
_cell_length_c 3.82767800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.90616735
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2AlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78017200
_cell_length_b 10.08534600
_cell_length_c 3.82767800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.022267437485915,
1.913839,
2.6780318527374436
],
[
0.5191673255355148,
6.88797496076164e-32,
1.3851174259699641
],
[
2.0471376119740454,
1.913839,
0.07642491896837274
],
[
1.490821168817372,
2.169997567051402e-32,
3.9774505797410633
]
] | [
[
3.5396967719064234,
0,
-1.326743041291578
],
[
6.155375687468968e-16,
3.827678,
2.343776805433371e-16
],
[
0,
0,
5.38525543
]
] | [
72,
72,
13,
14
] | [
1,
1,
1
] | -0.601936 | 0 | 0.044842 | 38 | 38 | [
"Al",
"Hf",
"Si"
] |
mp-1222942 | mp-1222942 | LaCu3Ni2 | # generated using pymatgen
data_LaCu3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01496157
_cell_length_b 5.01496157
_cell_length_c 4.10260900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999439
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaCu3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01496157
_cell_length_b 5.01496157
_cell_length_c 4.10260900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.051304500000001,
2.1715421820687824,
-1.2537406051221411
],
[
2.051304500000001,
2.1715421820687824,
1.2537401798778587
],
[
2.0513045,
4.871016027346937e-17,
2.507480785
],
[
5.542598951112043e-16,
1.4476947880458546,
2.50... | [
[
4.102609,
0,
2.512123490001562e-16
],
[
1.6627796853336134e-15,
4.343084364137565,
-2.5074812102442827
],
[
0,
0,
5.01496157
]
] | [
57,
29,
29,
29,
28,
28
] | [
1,
1,
1
] | -0.233868 | 0 | 0 | 191 | 191 | [
"Cu",
"La",
"Ni"
] |
mp-1516449 | mp-1516449 | Eu2CrSbO6 | # generated using pymatgen
data_Eu2CrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66718057
_cell_length_b 5.66718057
_cell_length_c 5.66718057
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu2CrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01460362
_cell_length_b 8.01460362
_cell_length_c 8.01460362
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.907922341453573,
3.470425169178781,
8.500770854999999
],
[
1.6359741138178578,
1.1568083897262602,
2.8335902849999997
],
[
0,
0,
0
],
[
3.2719482276357152,
2.31361677945252,
5.667180569999999
],
[
2.4590863831500367,
3.4631770242597755,
... | [
[
4.907922341453574,
0,
2.833590285
],
[
1.6359741138178572,
4.627233558905041,
2.833590285
],
[
0,
0,
5.667180569999999
]
] | [
63,
63,
24,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.618402 | 0 | 0.038672 | 225 | 225 | [
"Cr",
"Eu",
"O",
"Sb"
] |
mp-1225183 | mp-1225183 | Fe3Te2Se | # generated using pymatgen
data_Fe3Te2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61897500
_cell_length_b 3.61897500
_cell_length_c 18.84418400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Fe3Te2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61897500
_cell_length_b 3.61897500
_cell_length_c 18.84418400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8094875,
0,
18.838945316847997
],
[
1.8094875,
0,
6.349340512775999
],
[
1.8094875,
0,
12.623944991807997
],
[
-1.107991537486073e-16,
1.8094875,
18.838945316847997
],
[
-1.107991537486073e-16,
1.8094875,
6.349340512775999
],
[
... | [
[
3.618975,
0,
2.215983074972146e-16
],
[
-2.215983074972146e-16,
3.618975,
2.215983074972146e-16
],
[
0,
0,
18.844184
]
] | [
26,
26,
26,
26,
26,
26,
52,
52,
52,
52,
34,
34
] | [
1,
1,
1
] | -0.337243 | 0 | 0.063063 | 99 | 99 | [
"Fe",
"Se",
"Te"
] |
mp-758558 | mp-758558 | SbNO | # generated using pymatgen
data_SbNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79253001
_cell_length_b 8.79253001
_cell_length_c 3.34361532
_cell_angle_alpha 87.82834746
_cell_angle_beta 87.82834746
_cell_angle_gamma 27.59635530
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb... | # generated using pymatgen
data_SbNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.07758801
_cell_length_b 4.19408200
_cell_length_c 3.34361532
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.23621697
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0.02751404952155696,
3.3731159248457017,
4.940584901817312
],
[
3.2757678429464003,
0.6997560634344193,
2.7249447793272505
],
[
1.7078095230008155,
1.9044749417197846,
7.689600254889609
],
[
1.5954723694671418,
2.168397046560336,
-0.024070573745047053
... | [
[
3.3412138910959333,
0,
-0.12670099481170263
],
[
-0.037931998627975985,
4.072871988280121,
-1.0002993340437347
],
[
0,
0,
8.79253001
]
] | [
51,
51,
7,
7,
8,
8
] | [
1,
1,
1
] | -0.929998 | 0 | 0.043189 | 12 | 12 | [
"N",
"O",
"Sb"
] |
mp-1207672 | mp-1207672 | TmNiAs | # generated using pymatgen
data_TmNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02891771
_cell_length_b 4.02891771
_cell_length_c 15.18040800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999520
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02891771
_cell_length_b 4.02891771
_cell_length_c 15.18040800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
11.385306
],
[
0,
0,
3.795101999999998
],
[
0,
0,
0
],
[
0,
0,
7.590204
],
[
2.014459001152966,
1.1630483340785225,
13.114855424664002
],
[
5.926540369998536e-16,
2.326096668157045,
2.0655525753360013
],
[
5.... | [
[
4.028918002305932,
0,
1.1412995828749226e-15
],
[
-2.014459001152966,
3.4891450022355674,
2.467000588789792e-16
],
[
0,
0,
15.180408
]
] | [
69,
69,
69,
69,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.041706 | 0 | 0 | 194 | 194 | [
"As",
"Ni",
"Tm"
] |
mp-12398 | mp-12398 | Mg(CoGe)6 | # generated using pymatgen
data_Mg(CoGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07175640
_cell_length_b 5.07175640
_cell_length_c 7.71801200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000522
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg(CoGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07175640
_cell_length_b 5.07175640
_cell_length_c 7.71801200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.2679389999592592,
2.196134999861701,
1.9289627391600008
],
[
-1.2679389999592585,
2.1961349998617012,
1.92896273916
],
[
7.256282241650555e-16,
4.392269999723402,
1.9289627391600008
],
[
-1.2679389999592585,
2.1961349998617012,... | [
[
5.071755999837035,
0,
1.4367115448228121e-15
],
[
-2.535877999918517,
4.3922699997234025,
3.105555120657552e-16
],
[
0,
0,
7.718012
]
] | [
12,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.230299 | 0 | 0.005179 | 191 | 191 | [
"Co",
"Ge",
"Mg"
] |
mp-1218090 | mp-1218090 | Ta3AlFe8 | # generated using pymatgen
data_Ta3AlFe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72988786
_cell_length_b 4.72988786
_cell_length_c 7.83652100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999800
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ta3AlFe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72988786
_cell_length_b 4.72988786
_cell_length_c 7.83652100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.316097192635901e-16,
2.7308020016903702,
4.398897842493001
],
[
5.316097192635901e-16,
2.7308020016903702,
7.30857458023
],
[
0,
0,
0.5787035662870008
],
[
0,
0,
3.436157728080001
],
[
2.3649440014922294,
1.3654010008451851,
3.899781983... | [
[
4.729888002984458,
0,
1.3398682231213484e-15
],
[
-2.3649440014922285,
4.096203002535556,
2.896221014037462e-16
],
[
0,
0,
7.836521
]
] | [
73,
73,
73,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.219031 | 0 | 0.029845 | 156 | 156 | [
"Al",
"Fe",
"Ta"
] |
mp-3833 | mp-3833 | Mg(AlSi)2 | # generated using pymatgen
data_Mg(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08337656
_cell_length_b 4.08337656
_cell_length_c 6.67946300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000913
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08337656
_cell_length_b 4.08337656
_cell_length_c 6.67946300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.041687998247211,
1.1787693322826478,
2.439994474974001
],
[
-5.95204478167056e-16,
2.3575386645652965,
4.239468525026
],
[
2.041687998247211,
1.1787693322826478,
5.051911648105001
],
[
-5.95204478167056e-16,
2.3575386645652965,... | [
[
4.083375996494422,
0,
1.1567262770930614e-15
],
[
-2.041687998247212,
3.5363079968479445,
2.500347016958665e-16
],
[
0,
0,
6.679463
]
] | [
12,
13,
13,
14,
14
] | [
1,
1,
1
] | 0.021274 | 0 | 0.059892 | 164 | 164 | [
"Mg",
"Al",
"Si"
] |
mp-9029 | mp-9029 | Ca3VN3 | # generated using pymatgen
data_Ca3VN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73075679
_cell_length_b 6.73075679
_cell_length_c 5.08656600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.33373150
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3VN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53228800
_cell_length_b 10.41212800
_cell_length_c 5.08656600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8149244999999996,
5.464248385317494,
2.928994708578311
],
[
1.2716415,
1.1352527920281803,
2.4790107153879384
],
[
1.2716415000000008,
0.7166530318503214,
5.856210232319982
],
[
3.8149244999999996,
5.882848145495353,
-0.44820480835373405
],
[
1... | [
[
5.086566,
0,
3.1146233852758783e-16
],
[
-4.0410289964027846e-16,
6.599501177345674,
-1.3227513660337513
],
[
0,
0,
6.73075679
]
] | [
20,
20,
20,
20,
20,
20,
23,
23,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.215528 | 0.8536 | 0 | 63 | 63 | [
"Ca",
"V",
"N"
] |
mp-1206059 | mp-1206059 | Rb2NaCrCl6 | # generated using pymatgen
data_Rb2NaCrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28107428
_cell_length_b 7.28107428
_cell_length_c 7.28107428
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2NaCrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.29699400
_cell_length_b 10.29699400
_cell_length_c 10.29699400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.305595293321491,
4.458729191325603,
10.921611420000001
],
[
2.1018650977738313,
1.4862430637752035,
3.640537140000003
],
[
4.203730195547661,
2.972486127550403,
7.281074280000001
],
[
0,
0,
0
],
[
3.068475022668255,
4.577979389790671,
5... | [
[
6.305595293321491,
0,
3.640537140000001
],
[
2.1018650977738305,
5.9449722551008035,
3.6405371400000006
],
[
0,
0,
7.2810742799999995
]
] | [
37,
37,
11,
24,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.989393 | 1.4031 | 0 | 225 | 225 | [
"Cl",
"Cr",
"Na",
"Rb"
] |
mp-602328 | mp-602328 | Ce(InPt)2 | # generated using pymatgen
data_Ce(InPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49789500
_cell_length_b 10.33943600
_cell_length_c 10.38324432
_cell_angle_alpha 62.81888056
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce(InPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33943600
_cell_length_b 4.49789500
_cell_length_c 10.38324432
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.18111944
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.12447375,
5.5027064423956356,
0.18677554154005027
],
[
1.1244737499999995,
8.76751223271888,
-2.374264386263791
],
[
3.3734212499999994,
3.694914120716036,
5.473364632337264
],
[
3.37342125,
0.4301083303927911,
8.034404560141105
],
[
1.12447375... | [
[
4.497895,
0,
2.754166357325442e-16
],
[
-5.631918291193292e-16,
9.197620563111672,
-4.723104146122686
],
[
0,
0,
10.38324432
]
] | [
58,
58,
58,
58,
49,
49,
49,
49,
49,
49,
49,
49,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.76202 | 0 | 0.002322 | 11 | 11 | [
"Ce",
"In",
"Pt"
] |
mp-570775 | mp-570775 | BaAu | # generated using pymatgen
data_BaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03557900
_cell_length_b 6.52075500
_cell_length_c 8.47825900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | # generated using pymatgen
data_BaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03557900
_cell_length_b 6.52075500
_cell_length_c 8.47825900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | [
[
1.2588947499999996,
5.62335565539,
5.794033722341
],
[
1.2588947499999998,
4.157776844610001,
1.5549042223410003
],
[
3.77668425,
0.89739934461,
2.6842252776590003
],
[
3.77668425,
2.36297815539,
6.923354777659
],
[
1.2588947499999998,
2.3846... | [
[
5.035579,
0,
3.083402852101815e-16
],
[
-3.9928108693870496e-16,
6.520755,
3.9928108693870496e-16
],
[
0,
0,
8.478259
]
] | [
56,
56,
56,
56,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.72271 | 0 | 0 | 62 | 62 | [
"Ba",
"Au"
] |
mp-1113597 | mp-1113597 | Rb2CeCuBr6 | # generated using pymatgen
data_Rb2CeCuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90347250
_cell_length_b 7.90347250
_cell_length_c 7.90347250
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2CeCuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17719800
_cell_length_b 11.17719800
_cell_length_c 11.17719800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2815359877039,
1.6132895684265791,
3.951736249999999
],
[
6.844607963111707,
4.839868705279732,
11.85520875
],
[
4.563071975407805,
3.226579136853155,
7.903472499999999
],
[
0,
0,
0
],
[
3.378589752031445,
4.901689961541838,
5.851889108... | [
[
6.844607963111708,
0,
3.9517362499999993
],
[
2.2815359877039008,
6.453158273706308,
3.951736249999999
],
[
0,
0,
7.9034724999999995
]
] | [
37,
37,
58,
29,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.796923 | 0.2735 | 0.062893 | 225 | 225 | [
"Br",
"Ce",
"Cu",
"Rb"
] |
mp-1226317 | mp-1226317 | CrAgSn(SeS)2 | # generated using pymatgen
data_CrAgSn(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67460988
_cell_length_b 7.67460988
_cell_length_c 7.67460988
_cell_angle_alpha 120.63305236
_cell_angle_beta 119.10150359
_cell_angle_gamma 90.23513224
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_CrAgSn(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60105800
_cell_length_b 7.77860000
_cell_length_c 10.83124400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.149244744962569,
3.9773194991611693,
7.599795185857841
],
[
5.572854837115338,
3.9773131810615956,
9.551276900065913
],
[
2.248537979730951,
1.527470071161,
3.729859799983702
],
[
6.576880906052725,
0.038755222788213826,
3.8109883783773775
],
[
... | [
[
6.603604500995179,
0,
3.764105513049315
],
[
2.246970177152049,
6.318099574211722,
3.7326102935517604
],
[
0,
0,
7.674609880088154
]
] | [
24,
24,
47,
47,
50,
50,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.699795 | 0 | 0.01178 | 44 | 44 | [
"Ag",
"Cr",
"S",
"Se",
"Sn"
] |
mp-1205580 | mp-1205580 | ThSiRu2C | # generated using pymatgen
data_ThSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96237250
_cell_length_b 5.96237250
_cell_length_c 7.20666000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.28527059
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ThSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95256600
_cell_length_b 11.25063400
_cell_length_c 7.20666000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.7038458454308421e-15,
5.023003056864883,
5.404995000000001
],
[
1.9762829996705775,
0.6023139416667824,
1.8016650000000007
],
[
1.976282999670578,
2.5618818674712913,
5.404995000000001
],
[
-1.389484175413565e-15,
3.063435131060374,
1.8016650000000005... | [
[
3.952565999341157,
0,
1.1196708207394091e-15
],
[
-1.9762829996705797,
5.625316998531665,
3.650900198724601e-16
],
[
0,
0,
7.20666
]
] | [
90,
90,
14,
14,
44,
44,
44,
44,
6,
6
] | [
1,
1,
1
] | -0.603056 | 0 | 0 | 63 | 63 | [
"C",
"Ru",
"Si",
"Th"
] |
mp-1190090 | mp-1190090 | EuAl2Ge | # generated using pymatgen
data_EuAl2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28312700
_cell_length_b 7.24650300
_cell_length_c 11.24303200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuAl2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28312700
_cell_length_b 7.24650300
_cell_length_c 11.24303200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0707817499999999,
2.607530913999,
7.192324972848
],
[
1.0707817499999996,
6.230782413998999,
9.672223027152
],
[
3.21234525,
4.638972086001,
4.050707027152
],
[
3.2123452500000003,
1.0157205860010001,
1.5708089728480001
],
[
1.0707817499999996,... | [
[
4.283127,
0,
2.622658885445803e-16
],
[
-4.4372033519808463e-16,
7.246503,
4.4372033519808463e-16
],
[
0,
0,
11.243032
]
] | [
63,
63,
63,
63,
13,
13,
13,
13,
13,
13,
13,
13,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.435942 | 0 | 0 | 62 | 62 | [
"Al",
"Eu",
"Ge"
] |
mp-1212903 | mp-1212903 | ErZnRh | # generated using pymatgen
data_ErZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05560800
_cell_length_b 6.90312600
_cell_length_c 8.05178400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05560800
_cell_length_b 6.90312600
_cell_length_c 8.05178400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0139019999999999,
3.664089540162,
1.4767052373840004
],
[
3.0417060000000005,
3.239036459838,
6.575078762616
],
[
3.041706,
6.690599459838,
5.502597237384
],
[
1.013902,
0.212526540162,
2.5491867626160003
],
[
1.0139019999999999,
4.43054361... | [
[
4.055608,
0,
2.4833436778981994e-16
],
[
-4.226945580005436e-16,
6.903126,
4.226945580005436e-16
],
[
0,
0,
8.051784
]
] | [
68,
68,
68,
68,
30,
30,
30,
30,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.751401 | 0 | 0 | 62 | 62 | [
"Er",
"Rh",
"Zn"
] |
mp-1183241 | mp-1183241 | AcPm3 | # generated using pymatgen
data_AcPm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48068982
_cell_length_b 6.48068982
_cell_length_c 6.48068982
_cell_angle_alpha 131.91718490
_cell_angle_beta 131.91718490
_cell_angle_gamma 70.35985582
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AcPm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28042400
_cell_length_b 5.28042400
_cell_length_c 10.59394199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.376852519642583,
1.1814759311411307,
1.0891173117372865
],
[
0.4858497020877032,
3.544427793423392,
1.0891173118601616
],
[
1.931351110865143,
2.3629518622822614,
-2.151227598201276
]
] | [
[
4.822353928420023,
0,
-2.1512275983241507
],
[
-0.9596517066897369,
4.725903724564523,
-2.1512275980784015
],
[
0,
0,
6.48068982
]
] | [
89,
61,
61,
61
] | [
1,
1,
1
] | 0.041751 | 0 | 0.041751 | 139 | 139 | [
"Ac",
"Pm"
] |
mp-505312 | mp-505312 | Sr2FeCuSO3 | # generated using pymatgen
data_Sr2FeCuSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95193000
_cell_length_b 3.95193000
_cell_length_c 15.75036400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2FeCuSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95193000
_cell_length_b 3.95193000
_cell_length_c 15.75036400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.2099296062385998e-16,
1.975965,
2.9006027846039997
],
[
1.975965,
0,
12.849761215395999
],
[
-1.2099296062385998e-16,
1.975965,
6.494347588119999
],
[
1.975965,
0,
9.256016411880001
],
[
1.975965,
0,
4.8760606885760005
],
[
-1.... | [
[
3.95193,
0,
2.4198592124771995e-16
],
[
-2.4198592124771995e-16,
3.95193,
2.4198592124771995e-16
],
[
0,
0,
15.750364
]
] | [
38,
38,
38,
38,
26,
26,
29,
29,
16,
16,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.118357 | 0 | 0.003603 | 129 | 129 | [
"Cu",
"Fe",
"O",
"S",
"Sr"
] |
mp-625409 | mp-625409 | Sm(HO)3 | # generated using pymatgen
data_Sm(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63502200
_cell_length_b 6.41361700
_cell_length_c 6.49983087
_cell_angle_alpha 61.03760193
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41361700
_cell_length_b 3.63502200
_cell_length_c 6.49983087
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.96239807
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9087554999999999,
1.907954459586389,
3.315234617391228
],
[
2.7262665,
3.703560772707033,
0.07889507245188557
],
[
0.9087554999999999,
1.5285767492767284,
0.03939446014405407
],
[
0.9087554999999993,
4.886193219428105,
-1.7671510529014087
],
[
... | [
[
3.635022,
0,
2.225809028565105e-16
],
[
-3.4360620837973785e-16,
5.611515232293423,
-3.1057011801568875
],
[
0,
0,
6.49983087
]
] | [
62,
62,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.223575 | 4.0965 | 0.001049 | 11 | 11 | [
"H",
"O",
"Sm"
] |
mp-1184723 | mp-1184723 | HfZr3 | # generated using pymatgen
data_HfZr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45153148
_cell_length_b 6.45153148
_cell_length_c 5.16762300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999462
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfZr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45153148
_cell_length_b 6.45153148
_cell_length_c 5.16762300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2919057500000013,
3.724793638593497,
-3.497533226573893e-7
],
[
3.875717250000001,
1.86239681929675,
3.225765565123338
],
[
3.875717250000002,
4.653732960900064,
-1.6089704531369076
],
[
3.875717250000001,
1.8669149939803633,
-1.753009119115986e-7
],... | [
[
5.167623,
0,
3.1642564830751213e-16
],
[
2.1390942502021924e-15,
5.587190457890245,
-3.225766264629984
],
[
0,
0,
6.45153148
]
] | [
72,
72,
40,
40,
40,
40,
40,
40
] | [
1,
1,
1
] | 0.003522 | 0 | 0.003522 | 194 | 194 | [
"Hf",
"Zr"
] |
mp-1079498 | mp-1079498 | Pr2InCu2 | # generated using pymatgen
data_Pr2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82642400
_cell_length_b 7.82642400
_cell_length_c 3.83601300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82642400
_cell_length_b 7.82642400
_cell_length_c 3.83601300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9180064999999997,
5.285802414696,
1.3725904146960008
],
[
1.9180064999999995,
2.5406215853040006,
6.453833585304001
],
[
1.9180065,
1.3725904146960004,
2.5406215853040006
],
[
1.9180064999999993,
6.453833585304,
5.2858024146960005
],
[
-2.39615... | [
[
3.836013,
0,
2.348880520968818e-16
],
[
-4.792302550185012e-16,
7.826424,
4.792302550185012e-16
],
[
0,
0,
7.826424
]
] | [
59,
59,
59,
59,
49,
49,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.317817 | 0 | 0 | 127 | 127 | [
"Cu",
"In",
"Pr"
] |
mp-1216571 | mp-1216571 | V2MoS4 | # generated using pymatgen
data_V2MoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58242426
_cell_length_b 6.58242426
_cell_length_c 5.94336661
_cell_angle_alpha 65.79886650
_cell_angle_beta 65.79886650
_cell_angle_gamma 28.53753351
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2MoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.75871600
_cell_length_b 3.24475000
_cell_length_c 5.94336661
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.02351760
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5253817717080054,
5.359766913240869,
3.3476562744035516
],
[
0.6113741832839493,
1.7219828618222661,
2.4039909310657563
],
[
1.907528407537188,
3.698963195143451,
0.9181884872345495
],
[
0.06214997278940405,
2.364541592037281,
0.24438056927621504
],
... | [
[
3.1446502165860206,
0,
-0.7997359445223235
],
[
-0.6196239987165519,
5.3854880039477235,
-2.436430118105702
],
[
0,
0,
6.58242426
]
] | [
23,
23,
42,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.169962 | 0 | 0.040433 | 8 | 8 | [
"Mo",
"S",
"V"
] |
mp-1077904 | mp-1077904 | CdPb2(ClO)2 | # generated using pymatgen
data_CdPb2(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60843400
_cell_length_b 6.60843400
_cell_length_c 7.84118621
_cell_angle_alpha 58.99367659
_cell_angle_beta 58.99367659
_cell_angle_gamma 34.26522544
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CdPb2(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.63037599
_cell_length_b 3.89348200
_cell_length_c 7.84118621
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.61918743
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
1.2337202986181321,
2.3516838552504042,
2.805374140439507
],
[
3.8735167213826385,
3.6696441777750914,
7.802860669330499
],
[
2.7637429550463626,
5.025900146589819,
4.556470582333647
],
[
2.3434940649544083,
0.9954278864356777,
... | [
[
3.748261637882477,
0,
1.0534404384405458
],
[
1.3589753821182937,
6.021328033025493,
2.359702218894111
],
[
0,
0,
7.1950921524353495
]
] | [
48,
82,
82,
17,
17,
8,
8
] | [
1,
1,
1
] | -1.557997 | 2.5527 | 0 | 12 | 12 | [
"Cd",
"Cl",
"O",
"Pb"
] |
mp-1225266 | mp-1225266 | Fe9B4Ir3 | # generated using pymatgen
data_Fe9B4Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94478200
_cell_length_b 4.46856300
_cell_length_c 5.43959162
_cell_angle_alpha 89.95576096
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe9B4Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46856300
_cell_length_b 6.94478200
_cell_length_c 5.43959162
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.04423904
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8900897388409748,
1.7676654847002096,
1.2817220211380003
],
[
3.841010697413244,
4.449590058407438,
5.635516973450001
],
[
1.6081379560042268,
3.681367642091607,
4.8181369663960005
],
[
0.638480710586735,
0.9710212106419329,
2.121853134024
],
[
... | [
[
4.468563,
0,
2.7362056873691466e-16
],
[
0.004200000233795943,
5.439589998554326,
3.330789233050883e-16
],
[
0,
0,
6.944782
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
5,
5,
5,
5,
77,
77,
77
] | [
1,
1,
1
] | -0.21288 | 0 | 0.036016 | 6 | 6 | [
"B",
"Fe",
"Ir"
] |
mp-1206085 | mp-1206085 | MnCuF6 | # generated using pymatgen
data_MnCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99929318
_cell_length_b 5.10230773
_cell_length_c 5.36922358
_cell_angle_alpha 60.71203721
_cell_angle_beta 62.24826115
_cell_angle_gamma 60.68586764
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99929318
_cell_length_b 5.10230773
_cell_length_c 5.36877097
_cell_angle_alpha 91.91041999
_cell_angle_beta 117.74255734
_cell_angle_gamma 119.31413236
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0006435994593162462,
3.7552386836396527,
0.26285915834319146
],
[
0,
0,
0
],
[
1.5059473380439183,
3.3128978533776876,
-0.7594829463450476
],
[
0.9943426632401166,
0.44234083026196586,
3.6698839660936056
],
[
0.9262331853465056,
3.306138423... | [
[
4.999292803649437,
0,
-0.0019398385120611068
],
[
-2.4990028023654025,
3.7552386836396536,
-2.3846827030621753
],
[
0,
0,
5.297023561322795
]
] | [
25,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.231473 | 0 | 0 | 2 | 2 | [
"Cu",
"F",
"Mn"
] |
mp-34127 | mp-34127 | K2NaAs | # generated using pymatgen
data_K2NaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37954061
_cell_length_b 5.37954061
_cell_length_c 10.65569000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000745
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2NaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37954061
_cell_length_b 5.37954061
_cell_length_c 10.65569000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.689770002113808,
1.5529396679404819,
9.756221895720001
],
[
2.689770002113808,
1.5529396679404819,
6.22731310428
],
[
-5.105323586949947e-17,
3.105879335880964,
4.428376895720001
],
[
-5.105323586949947e-17,
3.105879335880964,
0.8994681042800011
],
... | [
[
5.379540004227615,
0,
1.5238996572702465e-15
],
[
-2.6897700021138076,
4.658819003821446,
3.2940185944598496e-16
],
[
0,
0,
10.65569
]
] | [
19,
19,
19,
19,
11,
11,
33,
33
] | [
1,
1,
1
] | -0.367731 | 0.1469 | 0 | 194 | 194 | [
"As",
"K",
"Na"
] |
mp-1187511 | mp-1187511 | TiRe2Mo | # generated using pymatgen
data_TiRe2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42359497
_cell_length_b 4.42359497
_cell_length_c 4.42359497
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiRe2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25590800
_cell_length_b 6.25590800
_cell_length_c 6.25590800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.830945620073062,
2.708887626310565,
6.635392455000001
],
[
1.2769818733576872,
0.9029625421035217,
2.211797485
],
[
2.553963746715375,
1.8059250842070438,
4.423594970000001
]
] | [
[
3.8309456200730616,
0,
2.2117974850000004
],
[
1.2769818733576874,
3.6118501684140867,
2.2117974850000004
],
[
0,
0,
4.42359497
]
] | [
22,
75,
75,
42
] | [
1,
1,
1
] | -0.288028 | 0 | 0 | 225 | 225 | [
"Mo",
"Re",
"Ti"
] |
mp-1205770 | mp-1205770 | ErMgTl | # generated using pymatgen
data_ErMgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57764965
_cell_length_b 7.57764965
_cell_length_c 4.59557400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999697
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErMgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57764965
_cell_length_b 7.57764965
_cell_length_c 4.59557400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.595574000000001,
2.7549571148641214,
1.5905750376170678
],
[
2.5124742028729553e-15,
6.562437298244479,
0.6076741113379605
],
[
1.4577199451874684e-15,
3.8074801833803593,
-2.198249843044009
],
[
2.297787000000002,
4.939664678259989,
2.8519163833977146... | [
[
4.595574,
0,
2.8139774946723994e-16
],
[
2.5124742028729553e-15,
6.56243729824448,
-3.7888251720444903
],
[
0,
0,
7.57764965
]
] | [
68,
68,
68,
12,
12,
12,
81,
81,
81
] | [
1,
1,
1
] | -0.296109 | 0 | 0 | 189 | 189 | [
"Er",
"Mg",
"Tl"
] |
mp-1520921 | mp-1520921 | BaTbEuSbO6 | # generated using pymatgen
data_BaTbEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96750438
_cell_length_b 5.99156449
_cell_length_c 8.45272190
_cell_angle_alpha 90.20814178
_cell_angle_beta 89.80370606
_cell_angle_gamma 89.78006252
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaTbEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96750438
_cell_length_b 5.99156449
_cell_length_c 8.45272190
_cell_angle_alpha 90.20814178
_cell_angle_beta 90.19629394
_cell_angle_gamma 90.21993748
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.940061692507289,
0.116035445528184,
2.1315516808139874
],
[
0.050481732628943565,
5.875445078720295,
6.319848839140719
],
[
2.9837346794071538,
0,
0.010222242067296147
],
[
0.011537033160962365,
2.9957402621242397,
4.2154780179100575
],
[
3.023... | [
[
5.9674693588143075,
0,
0.020444484134592295
],
[
0.02307406632192473,
5.991480524248479,
-0.021765864179885512
],
[
0,
0,
8.4527219
]
] | [
56,
56,
65,
65,
63,
63,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.050072 | 0.0097 | 0.024113 | 2 | 2 | [
"Ba",
"Eu",
"O",
"Sb",
"Tb"
] |
mp-1025331 | mp-1025331 | In2AgSe4 | # generated using pymatgen
data_In2AgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20465706
_cell_length_b 7.20465706
_cell_length_c 7.20465706
_cell_angle_alpha 131.00541142
_cell_angle_beta 131.00541142
_cell_angle_gamma 71.80448157
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_In2AgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97482600
_cell_length_b 5.97482600
_cell_length_c 11.67181400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.512566505515215,
3.988864833139008,
1.124865312994451
],
[
0,
0,
0
],
[
2.154036757107363,
2.659243222092672,
-2.4774632168017714
],
[
1.7812626235183409,
1.9451513211776819,
0.03395159832026949
],
[
3.6867510682516733,
4.8053269611316765,
... | [
[
5.436977260291659,
0,
-2.4774632163942174
],
[
-1.1289037460769333,
5.318486444185344,
-2.477463217209326
],
[
0,
0,
7.20465706
]
] | [
49,
49,
47,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.606114 | 0 | 0.075104 | 82 | 82 | [
"In",
"Ag",
"Se"
] |
mp-978949 | mp-978949 | Sm3Ho | # generated using pymatgen
data_Sm3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09391700
_cell_length_b 5.09391700
_cell_length_c 5.09391700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sm3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09391700
_cell_length_b 5.09391700
_cell_length_c 5.09391700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.5469585,
0,
1.559562287293072e-16
],
[
-1.559562287293072e-16,
2.5469585,
1.559562287293072e-16
],
[
0,
0,
2.5469585
],
[
2.5469585,
2.5469585,
2.5469585000000006
]
] | [
[
5.093917,
0,
3.119124574586144e-16
],
[
-3.119124574586144e-16,
5.093917,
3.119124574586144e-16
],
[
0,
0,
5.093917
]
] | [
62,
62,
62,
67
] | [
1,
1,
1
] | 0.011566 | 0 | 0.011566 | 221 | 221 | [
"Ho",
"Sm"
] |
mp-568802 | mp-568802 | KBi(PSe3)2 | # generated using pymatgen
data_KBi(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83896500
_cell_length_b 7.09199700
_cell_length_c 10.45420334
_cell_angle_alpha 88.29722529
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_KBi(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09199700
_cell_length_b 7.83896500
_cell_length_c 10.45420334
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.70277471
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.1395046236127317,
0.33716956258,
5.167555183089137
],
[
4.949360708490472,
4.256652062580001,
5.0759119442792136
],
[
1.4665869930975028,
2.271253880135,
0.1446818300668885
],
[
5.6222783390057005,
6.190736380135,
10.098785297301463
],
[
2.1824... | [
[
7.088865332103204,
0,
-0.21073621263164888
],
[
-4.799981697939066e-16,
7.838965,
4.799981697939066e-16
],
[
0,
0,
10.45420334
]
] | [
19,
19,
83,
83,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.679264 | 1.7796 | 0.002563 | 4 | 4 | [
"Bi",
"K",
"P",
"Se"
] |
mp-1205406 | mp-1205406 | U3VSb5 | # generated using pymatgen
data_U3VSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11311826
_cell_length_b 9.11311826
_cell_length_c 6.08218300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000191
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U3VSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11311826
_cell_length_b 9.11311826
_cell_length_c 6.08218300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5205457500000017,
4.824331092335254,
-2.7853287476043853
],
[
1.520545750000001,
3.0678606766200907,
1.7712303238422873
],
[
1.520545750000003,
7.892191768955345,
1.0140989499469806
],
[
4.56163725,
3.0678606766200907,
-1.7712301193031719
],
[
... | [
[
6.082183,
0,
3.724262971389223e-16
],
[
3.0215798372551345e-15,
7.892191768955345,
-4.556558866907561
],
[
0,
0,
9.11311826
]
] | [
92,
92,
92,
92,
92,
92,
23,
23,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.383857 | 0 | 0 | 193 | 193 | [
"Sb",
"U",
"V"
] |
mp-1184270 | mp-1184270 | EuHg2Bi | # generated using pymatgen
data_EuHg2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49562400
_cell_length_b 5.49562400
_cell_length_c 5.49562400
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuHg2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77198599
_cell_length_b 7.77198599
_cell_length_c 7.77198599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.759349993647452,
3.365368654548264,
8.243435999999999
],
[
1.5864499978824858,
1.1217895515160874,
2.747812000000001
],
[
3.1728999957649693,
2.2435791030321757,
5.495624
]
] | [
[
4.759349993647453,
0,
2.7478119999999997
],
[
1.5864499978824826,
4.487158206064353,
2.747812
],
[
0,
0,
5.495623999999999
]
] | [
63,
80,
80,
83
] | [
1,
1,
1
] | -0.410747 | 0 | 0.029171 | 225 | 225 | [
"Bi",
"Eu",
"Hg"
] |
mp-1102452 | mp-1102452 | ZrFeSi | # generated using pymatgen
data_ZrFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99056100
_cell_length_b 6.42442000
_cell_length_c 6.99882100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99056100
_cell_length_b 6.42442000
_cell_length_c 6.99882100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9976402499999996,
6.391263568379999,
2.1175632817600007
],
[
0.9976402499999998,
3.1790535683799996,
1.3818472182400003
],
[
2.99292075,
0.033156431619999996,
4.8812577182400005
],
[
2.99292075,
3.2453664316199995,
5.616973781760001
],
[
0.9976... | [
[
3.990561,
0,
2.4435138777261304e-16
],
[
-3.933822694689119e-16,
6.42442,
3.933822694689119e-16
],
[
0,
0,
6.998821
]
] | [
40,
40,
40,
40,
26,
26,
26,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.731807 | 0 | 0 | 62 | 62 | [
"Fe",
"Si",
"Zr"
] |
mp-9632 | mp-9632 | CsReF6 | # generated using pymatgen
data_CsReF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41290791
_cell_length_b 5.41290791
_cell_length_c 5.41290758
_cell_angle_alpha 96.21161198
_cell_angle_beta 96.21161198
_cell_angle_gamma 96.21160739
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsReF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05851203
_cell_length_b 8.05851203
_cell_length_c 8.29923424
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.364122030182458,
2.670687684935473,
2.1207726323999285
],
[
0,
0,
0
],
[
-0.08946021405849403,
4.302152036533485,
3.312780362862325
],
[
3.756563438301664,
0.43317485974579517,
3.897642764778332
],
[
0.8562756082136765,
1.5600074318998782,
... | [
[
5.381129028723696,
0,
-0.5856811576000714
],
[
-0.6528849683587804,
5.341375369870946,
-0.5856811576000714
],
[
0,
0,
5.41290758
]
] | [
55,
75,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.724863 | 0 | 0 | 148 | 148 | [
"Cs",
"F",
"Re"
] |
mp-1025222 | mp-1025222 | ZnPd5Se | # generated using pymatgen
data_ZnPd5Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00516200
_cell_length_b 4.00516200
_cell_length_c 7.06954600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnPd5Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00516200
_cell_length_b 4.00516200
_cell_length_c 7.06954600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.002581,
2.002581,
2.452454411683306e-16
],
[
-1.226227205841653e-16,
2.002581,
1.9343762460660001
],
[
-1.226227205841653e-16,
2.002581,
5.135169753934
],
[
2.002581,
0,
1.9343762460660001
],
[
2.002581,
0,
5.135169753934
],
[
0... | [
[
4.005162,
0,
2.452454411683306e-16
],
[
-2.452454411683306e-16,
4.005162,
2.452454411683306e-16
],
[
0,
0,
7.069546
]
] | [
30,
46,
46,
46,
46,
46,
34
] | [
1,
1,
1
] | -0.393208 | 0 | 0 | 123 | 123 | [
"Zn",
"Pd",
"Se"
] |
mp-1190224 | mp-1190224 | ZnCu2SnS4 | # generated using pymatgen
data_ZnCu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37474200
_cell_length_b 6.68830900
_cell_length_c 7.72760500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ZnCu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37474200
_cell_length_b 6.68830900
_cell_length_c 7.72760500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.1921138080479996,
5.620741182347,
3.8638025000000003
],
[
0.004742808047999935,
1.0675678176530001,
6.566008877282127e-17
],
[
3.1728174640140003,
2.2081318397320002,
5.81412636032
],
[
3.1728174640140003,
2.2081318397320002,
1.9134786396800003
],
... | [
[
6.374742,
0,
3.9034036928450985e-16
],
[
-4.0954081042792174e-16,
6.688309,
4.0954081042792174e-16
],
[
0,
0,
7.727605
]
] | [
30,
30,
29,
29,
29,
29,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.698291 | 0.0018 | 0.009468 | 31 | 31 | [
"Cu",
"S",
"Sn",
"Zn"
] |
mp-1077536 | mp-1077536 | ZnSb2 | # generated using pymatgen
data_ZnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92678300
_cell_length_b 6.92678300
_cell_length_c 3.22109400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92678300
_cell_length_b 6.92678300
_cell_length_c 3.22109400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
1.6105469999999997,
3.4633915,
3.4633915000000006
],
[
0,
0,
0
],
[
0.8052734999999999,
1.024997641208,
2.438393858792
],
[
2.4158204999999993,
4.488389141208001,
1.0249976412080004
],
[
2.4158204999999997,
2.438393858792,
5.9017853587920... | [
[
3.221094,
0,
1.9723512284263721e-16
],
[
-4.2414313146691506e-16,
6.926783,
4.2414313146691506e-16
],
[
0,
0,
6.926783
]
] | [
30,
30,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.04885 | 0 | 0.033814 | 118 | 118 | [
"Sb",
"Zn"
] |
mp-767409 | mp-767409 | Li5SbS | # generated using pymatgen
data_Li5SbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30149700
_cell_length_b 4.30149700
_cell_length_c 6.41796700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5SbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30149700
_cell_length_b 4.30149700
_cell_length_c 6.41796700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.2089835
],
[
-1.3169536331479857e-16,
2.1507485,
1.3700947592260002
],
[
-1.3169536331479857e-16,
2.1507485,
5.047872240774001
],
[
2.1507485,
0,
5.047872240774001
],
[
2.1507485,
0,
1.3700947592260002
],
[
2.1507485,
... | [
[
4.301497,
0,
2.6339072662959715e-16
],
[
-2.6339072662959715e-16,
4.301497,
2.6339072662959715e-16
],
[
0,
0,
6.417967
]
] | [
3,
3,
3,
3,
3,
51,
16
] | [
1,
1,
1
] | -0.984245 | 0.6476 | 0.051744 | 123 | 123 | [
"Li",
"Sb",
"S"
] |
mp-1236924 | mp-1236924 | K3RhF6 | # generated using pymatgen
data_K3RhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76102407
_cell_length_b 8.02893928
_cell_length_c 6.69614970
_cell_angle_alpha 127.27111789
_cell_angle_beta 78.34712279
_cell_angle_gamma 109.89610294
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3RhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64724966
_cell_length_b 6.69614970
_cell_length_c 6.76102407
_cell_angle_alpha 101.65287721
_cell_angle_beta 101.98089184
_cell_angle_gamma 106.01520332
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-4.3365523719788003e-19,
1.2332064698943022e-18,
3.380512035
],
[
1.0756588745118112,
6.186765741315269,
-2.042437030960899
],
[
-1.0877835263334872,
3.0933828706576345,
-0.676250409657502
],
[
0,
0,
0
],
[
5.7087593064417215,
1.3612121984041... | [
[
6.502451854357571,
0,
-1.3798724232917894
],
[
-2.1755670526669744,
6.186765741315269,
-1.352500819315004
],
[
0,
0,
6.76102407
]
] | [
19,
19,
19,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.581037 | 2.0825 | 0.023955 | 2 | 2 | [
"F",
"K",
"Rh"
] |
mp-1224485 | mp-1224485 | Hf2Se3 | # generated using pymatgen
data_Hf2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44239532
_cell_length_b 6.44239532
_cell_length_c 13.20858944
_cell_angle_alpha 75.87433675
_cell_angle_beta 75.87433675
_cell_angle_gamma 59.96761994
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.16037599
_cell_length_b 6.43924200
_cell_length_c 13.20858944
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.36515686
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7905523988492904,
2.3454551913563484,
3.8630949296504062
],
[
4.303179241186626,
5.106022394127853,
11.515810607010605
],
[
7.2209837067768055,
1.8503364212704678,
8.680471185672008
],
[
4.178291653236361,
0.0024348202728452168,
7.633038193113686
],
... | [
[
6.244984619106177,
0,
1.56971481646091
],
[
2.9251153171462163,
5.52113440554301,
1.5701059570881575
],
[
0,
0,
13.207442862574968
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.559839 | 0 | 0 | 9 | 9 | [
"Hf",
"Se"
] |
mp-1211616 | mp-1211616 | K5(TmI4)3 | # generated using pymatgen
data_K5(TmI4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.71333175
_cell_length_b 14.71333175
_cell_length_c 4.52392200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999889
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_K5(TmI4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.71333175
_cell_length_b 14.71333175
_cell_length_c 4.52392200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.2522719182881517e-15,
8.49474614155332,
-1.645700306927997e-7
],
[
4.5239220000000016,
4.24737307077666,
7.3566657927149866
],
[
4.5239220000000016,
3.6226227184230493,
2.091522108078496
],
[
4.878407877432227e-15,
12.742119212329978,
3.173621271624707... | [
[
4.523922,
0,
2.770103298446146e-16
],
[
4.878407877432227e-15,
12.742119212329978,
-7.356666121855043
],
[
0,
0,
14.71333175
]
] | [
19,
19,
19,
19,
19,
69,
69,
69,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.561166 | 0 | 0.035812 | 189 | 189 | [
"I",
"K",
"Tm"
] |
mp-1103697 | mp-1103697 | Bi2Pd3Se2 | # generated using pymatgen
data_Bi2Pd3Se2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35229261
_cell_length_b 7.35229261
_cell_length_c 8.54391979
_cell_angle_alpha 55.84531011
_cell_angle_beta 55.84531011
_cell_angle_gamma 71.33984828
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Bi2Pd3Se2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.94585400
_cell_length_b 8.57446200
_cell_length_c 8.54391979
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.71593866
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.8912408999061805,
6.0004539479703585,
1.3017216413979984
],
[
1.7147306365014736,
0.0500863727751312,
1.3265225449432796
],
[
3.723193393077145,
3.1362673225568205,
-0.8914336476519333
],
[
-0.11722185666948969,
2.914272998188668,
3.5196778339932084
... | [
[
6.952805889973183,
0,
-2.39054321847877
],
[
-3.3468343535655274,
6.050540320745489,
-2.4991735153620906
],
[
0,
0,
7.517960920182137
]
] | [
83,
83,
83,
83,
46,
46,
46,
46,
46,
46,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.500825 | 0 | 0 | 12 | 12 | [
"Bi",
"Pd",
"Se"
] |
mp-976876 | mp-976876 | K2PtC2 | # generated using pymatgen
data_K2PtC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18185023
_cell_length_b 5.18185023
_cell_length_c 5.24360400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000289
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2PtC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18185023
_cell_length_b 5.18185023
_cell_length_c 5.24360400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5909250018223418,
1.495871334376462,
3.799216572972001
],
[
3.263371053517305e-16,
2.991742668752925,
1.4443874270280006
],
[
0,
0,
0
],
[
0,
0,
3.2603628515160006
],
[
0,
0,
1.9832411484840002
]
] | [
[
5.181850003644682,
0,
1.4678986378713134e-15
],
[
-2.5909250018223404,
4.487614003129387,
3.1729681489152387e-16
],
[
0,
0,
5.243604
]
] | [
19,
19,
78,
6,
6
] | [
1,
1,
1
] | -0.091488 | 1.6843 | 0 | 164 | 164 | [
"C",
"K",
"Pt"
] |
mp-19755 | mp-19755 | Li(TiS2)3 | # generated using pymatgen
data_Li(TiS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42112821
_cell_length_b 3.42112821
_cell_length_c 21.58186900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000406
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li(TiS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42112821
_cell_length_b 3.42112821
_cell_length_c 21.58186900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
10.7909345
],
[
0,
0,
7.641665011782001
],
[
0,
0,
13.940203988218
],
[
0,
0,
0
],
[
3.9149690896333877e-16,
1.9751893333794552,
15.327918164918003
],
[
1.7105640000280196,
0.9875946666897276,
6.253950835082001
],
... | [
[
3.421128000056039,
0,
9.691266879075065e-16
],
[
-1.7105640000280196,
2.9627840000691825,
2.094836855924607e-16
],
[
0,
0,
21.581869
]
] | [
3,
22,
22,
22,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.643197 | 0 | 0.01461 | 164 | 164 | [
"Li",
"S",
"Ti"
] |
mp-1223853 | mp-1223853 | K2Zr(PO4)2 | # generated using pymatgen
data_K2Zr(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24505759
_cell_length_b 5.24505759
_cell_length_c 9.13025600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999484
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2Zr(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24505759
_cell_length_b 5.24505759
_cell_length_c 9.13025600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.6225289995398633,
1.5141176663870777,
3.192193144768001
],
[
-3.4213587515244296e-16,
3.0282353327741562,
5.938062855232001
],
[
0,
0,
0
],
[
2.6225289995398633,
1.5141176663870777,
7.356146826384
],
[
-3.4213587515244296e-16,
3.02823533277... | [
[
5.245057999079725,
0,
1.485804005710293e-15
],
[
-2.622528999539862,
4.542352999161234,
3.2116714944685154e-16
],
[
0,
0,
9.130256
]
] | [
19,
19,
40,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.017759 | 4.5301 | 0 | 147 | 147 | [
"K",
"O",
"P",
"Zr"
] |
mp-1113037 | mp-1113037 | Cs2KPdF6 | # generated using pymatgen
data_Cs2KPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59571528
_cell_length_b 6.59571528
_cell_length_c 6.59571528
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2KPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32775000
_cell_length_b 9.32775000
_cell_length_c 9.32775000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9040189962030638,
1.3463447437231888,
3.29785764
],
[
5.712056988609192,
4.039034231169568,
9.89357292
],
[
3.808037992406128,
2.6926894874463785,
6.595715280000001
],
[
0,
0,
0
],
[
2.7494795912770726,
4.189717134887067,
4.762238346465... | [
[
5.712056988609192,
0,
3.2978576399999993
],
[
1.9040189962030638,
5.385378974892758,
3.2978576400000006
],
[
0,
0,
6.595715279999999
]
] | [
55,
55,
19,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.499917 | 0 | 0.014195 | 225 | 225 | [
"Cs",
"F",
"K",
"Pd"
] |
mp-1025044 | mp-1025044 | AlNi2 | # generated using pymatgen
data_AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01338084
_cell_length_b 4.01338084
_cell_length_c 4.94664900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001378
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01338084
_cell_length_b 4.01338084
_cell_length_c 4.94664900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.00669000203722,
1.1585633346042068,
4.003941366825001
],
[
-1.4852489623645487e-16,
2.3171266692084136,
0.9427076331750007
],
[
2.00669000203722,
1.1585633346042068,
1.5499879443090008
],
[
-1.4852489623645487e-16,
2.3171266692084136,
3.396661055691000... | [
[
4.013380004074439,
0,
1.1368980262063172e-15
],
[
-2.006690002037219,
3.47569000381262,
2.457486999732658e-16
],
[
0,
0,
4.946649
]
] | [
13,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.501376 | 0 | 0.020584 | 164 | 164 | [
"Al",
"Ni"
] |
mp-1220259 | mp-1220259 | NdGa2Co3 | # generated using pymatgen
data_NdGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96377897
_cell_length_b 8.96377897
_cell_length_c 3.97918600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999237
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96377897
_cell_length_b 8.96377897
_cell_length_c 3.97918600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.9791860000000017,
5.175240599183792,
-6.891796313608204e-7
],
[
0,
0,
0
],
[
3.979186000000001,
2.587620299591895,
4.481889140410184
],
[
1.9895930000000024,
6.413512654489599,
2.1447490944048373
],
[
1.9895930000000024,
6.413512654489598,
... | [
[
3.979186,
0,
2.43654869905598e-16
],
[
2.9720646251176523e-15,
7.7628608987756875,
-4.481890518769446
],
[
0,
0,
8.96377897
]
] | [
60,
60,
60,
31,
31,
31,
31,
31,
31,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.298032 | 0 | 0.048442 | 191 | 191 | [
"Co",
"Ga",
"Nd"
] |
mp-1025280 | mp-1025280 | Sr2Cu(OF)2 | # generated using pymatgen
data_Sr2Cu(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07138020
_cell_length_b 7.07138020
_cell_length_c 7.07138020
_cell_angle_alpha 147.09116127
_cell_angle_beta 147.09116127
_cell_angle_gamma 47.22882202
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr2Cu(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00597200
_cell_length_b 4.00597200
_cell_length_c 12.95847400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.2815795924148823,
1.398704284625519,
4.339213437087854
],
[
2.2251970889407935,
2.428559818569702,
0.46276373116746955
],
[
0,
0,
0
],
[
1.5858222226225775,
3.8272641031952217,
5.36932792632158
],
[
3.674342799410936,
1.9136320515976109,
... | [
[
3.841908917466196,
0,
-1.1347015161325136
],
[
-0.33513223611052045,
3.8272641031952217,
-1.134701515612164
],
[
0,
0,
7.0713802
]
] | [
38,
38,
29,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.974152 | 0 | 0.027123 | 139 | 139 | [
"Sr",
"Cu",
"O",
"F"
] |
mp-1183582 | mp-1183582 | CaYbPb2 | # generated using pymatgen
data_CaYbPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55976849
_cell_length_b 5.55976849
_cell_length_c 5.55976849
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaYbPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86270000
_cell_length_b 7.86270000
_cell_length_c 7.86270000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.209933834333498,
2.269765981417355,
5.559768489999999
],
[
0,
0,
0
],
[
4.8149007515002475,
3.4046489721260302,
8.339652735
],
[
1.6049669171667493,
1.1348829907086768,
2.7798842449999994
]
] | [
[
4.814900751500248,
0,
2.7798842449999994
],
[
1.6049669171667482,
4.5395319628347055,
2.779884245
],
[
0,
0,
5.559768489999999
]
] | [
20,
70,
82,
82
] | [
1,
1,
1
] | -0.513538 | 0 | 0.022245 | 225 | 225 | [
"Ca",
"Pb",
"Yb"
] |
mp-1521619 | mp-1521619 | CaEuNbFeO6 | # generated using pymatgen
data_CaEuNbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65541640
_cell_length_b 5.65541640
_cell_length_c 5.65541640
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaEuNbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99796657
_cell_length_b 7.99796657
_cell_length_c 7.99796657
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6325780904597125,
1.1544070385806486,
2.827708200000002
],
[
4.897734271379136,
3.4632211157419417,
8.4831246
],
[
3.265156180919424,
2.308814077161295,
5.655416400000001
],
[
0,
0,
0
],
[
2.4484094587476886,
3.463868368680333,
4.240769... | [
[
4.897734271379137,
0,
2.8277081999999996
],
[
1.6325780904597107,
4.617628154322588,
2.8277082
],
[
0,
0,
5.655416399999999
]
] | [
20,
63,
41,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.860072 | 0 | 0.076679 | 216 | 216 | [
"Ca",
"Eu",
"Fe",
"Nb",
"O"
] |
mp-1102836 | mp-1102836 | BiIrS | # generated using pymatgen
data_BiIrS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21905600
_cell_length_b 6.21905600
_cell_length_c 6.21905600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BiIrS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21905600
_cell_length_b 6.21905600
_cell_length_c 6.21905600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
0.7999633923359998,
3.9094913923360006,
5.419092607664
],
[
3.909491392336,
5.419092607664,
0.7999633923360006
],
[
5.419092607664,
0.799963392336,
3.9094913923360006
],
[
2.309564607664,
2.309564607664,
2.3095646076640004
],
[
2.9686788197119998... | [
[
6.219056,
0,
3.808073512059071e-16
],
[
-3.808073512059071e-16,
6.219056,
3.808073512059071e-16
],
[
0,
0,
6.219056
]
] | [
83,
83,
83,
83,
77,
77,
77,
77,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.419373 | 0.7958 | 0 | 198 | 198 | [
"Bi",
"Ir",
"S"
] |
mp-606777 | mp-606777 | Eu(InAu)3 | # generated using pymatgen
data_Eu(InAu)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59343500
_cell_length_b 7.77202000
_cell_length_c 9.18512300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu(InAu)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59343500
_cell_length_b 7.77202000
_cell_length_c 9.18512300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.379494853977303e-16,
3.88601,
2.4801301719680002
],
[
2.2967175,
0,
6.704992828032
],
[
2.2967174999999997,
3.88601,
5.820805332683
],
[
-1.4343023901010228e-16,
2.34239356376,
8.117784152031001
],
[
-3.324687317853583e-16,
5.42962643624,
... | [
[
4.593435,
0,
2.8126677349207115e-16
],
[
-4.758989707954606e-16,
7.77202,
4.758989707954606e-16
],
[
0,
0,
9.185123
]
] | [
63,
63,
49,
49,
49,
49,
49,
49,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.455343 | 0 | 0 | 59 | 59 | [
"Au",
"Eu",
"In"
] |
mp-7751 | mp-7751 | PuPt5 | # generated using pymatgen
data_PuPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34270899
_cell_length_b 5.34270899
_cell_length_c 4.46811300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001230
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PuPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34270899
_cell_length_b 5.34270899
_cell_length_c 4.46811300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.2340565,
7.702484198698385e-17,
2.6713544949999997
],
[
1.1809656958074785e-15,
3.084614091262025,
6.621911070338634e-7
],
[
5.904828479037393e-16,
1.5423070456310124,
2.6713548260955524
],
[
2.2340565000000008,
2.3134605684465... | [
[
4.468113,
0,
2.7359301418393387e-16
],
[
1.7714485437112175e-15,
4.626921136893037,
-2.6713535017133383
],
[
0,
0,
5.342708989999999
]
] | [
94,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.519499 | 0 | 0 | 191 | 191 | [
"Pt",
"Pu"
] |
mp-865568 | mp-865568 | ThScTc2 | # generated using pymatgen
data_ThScTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78397053
_cell_length_b 4.78397053
_cell_length_c 4.78397053
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThScTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76555601
_cell_length_b 6.76555601
_cell_length_c 6.76555601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.7620266732907384,
1.9530477905019996,
4.783970530000001
],
[
4.143040009936106,
2.9295716857530008,
7.175955795000001
],
[
1.3810133366453698,
0.9765238952509996,
2.3919852650000015
]
] | [
[
4.143040009936105,
0,
2.3919852650000006
],
[
1.3810133366453685,
3.906095581004002,
2.3919852650000006
],
[
0,
0,
4.78397053
]
] | [
90,
21,
43,
43
] | [
1,
1,
1
] | -0.198054 | 0 | 0.030723 | 225 | 225 | [
"Sc",
"Tc",
"Th"
] |
mp-865857 | mp-865857 | YbNbRu2 | # generated using pymatgen
data_YbNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55589889
_cell_length_b 4.55589889
_cell_length_c 4.55589889
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44301400
_cell_length_b 6.44301400
_cell_length_c 6.44301400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.6303494505422167,
1.8599379333687114,
4.55589889
],
[
3.9455241758133255,
2.789906900053067,
6.833848334999999
],
[
1.3151747252711081,
0.9299689666843549,
2.277949445
]
] | [
[
3.945524175813326,
0,
2.2779494449999995
],
[
1.315174725271108,
3.7198758667374228,
2.2779494449999995
],
[
0,
0,
4.55589889
]
] | [
70,
41,
44,
44
] | [
1,
1,
1
] | -0.16384 | 0 | 0 | 225 | 225 | [
"Yb",
"Nb",
"Ru"
] |
mp-1223742 | mp-1223742 | HoCuGe | # generated using pymatgen
data_HoCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21187274
_cell_length_b 4.21187274
_cell_length_c 3.66802200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001157
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21187274
_cell_length_b 4.21187274
_cell_length_c 3.66802200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.834011000000001,
2.4317255767237924,
4.910495470828356e-7
],
[
1.8340110000000005,
1.2158627883618962,
2.105936615524773
]
] | [
[
3.668022,
0,
2.2460157007510365e-16
],
[
1.3965042641137192e-15,
3.647588365085688,
-2.1059356334256787
],
[
0,
0,
4.21187274
]
] | [
67,
29,
32
] | [
1,
1,
1
] | -0.636801 | 0 | 0.049305 | 187 | 187 | [
"Cu",
"Ge",
"Ho"
] |
mvc-3998 | mvc-3998 | CaNiO3 | # generated using pymatgen
data_CaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36655800
_cell_length_b 5.41036400
_cell_length_c 7.55330900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36655800
_cell_length_b 5.41036400
_cell_length_c 7.55330900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.314437988704,
2.9675630125440002,
5.66498175
],
[
2.6311589887039997,
5.147982987456,
1.8883272500000003
],
[
2.7353990112960003,
0.262381012544,
5.66498175
],
[
0.05212001129599985,
2.442800987456,
1.8883272500000001
],
[
2.683279,
2.70518... | [
[
5.366558,
0,
3.286069038569311e-16
],
[
-3.3128924774110354e-16,
5.410364,
3.3128924774110354e-16
],
[
0,
0,
7.553309
]
] | [
20,
20,
20,
20,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.769627 | 0 | 0.055777 | 62 | 62 | [
"Ca",
"Ni",
"O"
] |
mp-1105630 | mp-1105630 | LaGa2Co3 | # generated using pymatgen
data_LaGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85878200
_cell_length_b 9.17796100
_cell_length_c 9.18988470
_cell_angle_alpha 119.95708534
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18392285
_cell_length_b 9.18392285
_cell_length_c 3.85878200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.9293909999999999,
2.6482377242399284,
4.594826070223528
],
[
1.9293909999999999,
5.303544582950948,
0.01203274543247188
],
[
1.9293909999999996,
5.460234453314144,
-3.1470172179507268
],
[
1.929391,
0.004198541058196783,
6.... | [
[
3.858782,
0,
2.362822512453711e-16
],
[
-4.869062375008931e-16,
7.951782307190877,
-4.583025884344002
],
[
0,
0,
9.1898847
]
] | [
57,
57,
57,
31,
31,
31,
31,
31,
31,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.340687 | 0 | 0.011104 | 191 | 191 | [
"Co",
"Ga",
"La"
] |
mp-571461 | mp-571461 | K4ZnAs2 | # generated using pymatgen
data_K4ZnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.64708007
_cell_length_b 9.64708007
_cell_length_c 9.64708011
_cell_angle_alpha 34.89143344
_cell_angle_beta 34.89143344
_cell_angle_gamma 34.89143606
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K4ZnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78442980
_cell_length_b 5.78442980
_cell_length_c 27.15173117
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.080107406929749,
1.8955048036257955,
9.492937761154996
],
[
1.6715084746999649,
1.0286499542083252,
4.328166111897107
],
[
6.333531943963992,
3.8976693464297067,
8.787282259144986
],
[
4.9249330117342085,
3.030814497012236,
3.622510609887094
],
[
... | [
[
5.5183540204427795,
0,
1.7341841305210464
],
[
2.486686398221178,
4.926319300638032,
1.7341841305210453
],
[
0,
0,
9.64708011
]
] | [
19,
19,
19,
19,
30,
33,
33
] | [
1,
1,
1
] | -0.455793 | 0.8537 | 0 | 166 | 166 | [
"K",
"Zn",
"As"
] |
mp-1112171 | mp-1112171 | KInBr3 | # generated using pymatgen
data_KInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18165538
_cell_length_b 8.18165538
_cell_length_c 8.18165538
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.57060800
_cell_length_b 11.57060800
_cell_length_c 11.57060800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.361840468029875,
1.6700734110247333,
4.09082769
],
[
7.085521404089625,
5.0102202330742,
12.27248307
],
[
4.72368093605975,
3.3401468220494666,
8.18165538
],
[
0,
0,
0
],
[
3.4762890639125787,
5.10422532523396,
6.02110928049264
],
[... | [
[
7.085521404089625,
0,
4.090827690000001
],
[
2.361840468029875,
6.680293644098933,
4.09082769
],
[
0,
0,
8.181655379999999
]
] | [
19,
19,
49,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.457356 | 0.9085 | 0.067832 | 225 | 225 | [
"Br",
"In",
"K"
] |
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