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-28989 | mp-28989 | Li10BrN3 | # generated using pymatgen
data_Li10BrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44113840
_cell_length_b 7.44113840
_cell_length_c 3.87810100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000353
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li10BrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44113840
_cell_length_b 7.44113840
_cell_length_c 3.87810100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.469019170251868e-16,
1.4284761748652168,
4.966945087731794
],
[
3.8781010000000014,
3.587262308520721,
3.7205694210116755
],
[
5.469019170251872e-16,
1.4284761748652175,
2.474193488285395
],
[
2.054753244241768e-15,
5.366896628543359,
-1.85460668074563... | [
[
3.878101,
0,
2.3746519882100746e-16
],
[
2.4672118529746597e-15,
6.444214658251155,
-3.720568802971137
],
[
0,
0,
7.4411384
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
35,
7,
7,
7
] | [
1,
1,
1
] | -0.663565 | 1.4357 | 0 | 187 | 187 | [
"Br",
"Li",
"N"
] |
mp-1065668 | mp-1065668 | GdNiC2 | # generated using pymatgen
data_GdNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77536550
_cell_length_b 3.77536550
_cell_length_c 3.65968900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.20132097
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53354200
_cell_length_b 6.03825600
_cell_length_c 3.65968900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.659689,
3.6247066533307173,
-1.0524064050006956
],
[
1.8298445,
1.4046241763992957,
1.9045368276510088
],
[
1.8298444999999999,
3.0828672107292117,
0.8129221214044279
],
[
1.8298444999999999,
1.9846358279677228,
-0.011633528349615754
]
] | [
[
3.659689,
0,
2.240913209862389e-16
],
[
-2.219938908145326e-16,
3.625435365839251,
-1.053376982239626
],
[
0,
0,
3.7753655
]
] | [
64,
28,
6,
6
] | [
1,
1,
1
] | -0.311918 | 0 | 0 | 38 | 38 | [
"C",
"Gd",
"Ni"
] |
mp-16507 | mp-16507 | LuAl | # generated using pymatgen
data_LuAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52384500
_cell_length_b 5.76383500
_cell_length_c 11.20538500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LuAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52384500
_cell_length_b 5.76383500
_cell_length_c 11.20538500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
1.3809612499999997,
2.274196029105,
3.702696214015
],
[
4.142883749999999,
3.489638970895,
7.502688785985
],
[
4.142883749999999,
2.274196029105,
1.8999962859850001
],
[
1.3809612499999997,
3.489638970895,
9.305388714015
],
[
1.38096125,
0.91... | [
[
5.523845,
0,
3.382379549118055e-16
],
[
-3.5293310417817426e-16,
5.763835,
3.5293310417817426e-16
],
[
0,
0,
11.205385
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.400284 | 0 | 0 | 57 | 57 | [
"Al",
"Lu"
] |
mp-38257 | mp-38257 | Na3(WO3)4 | # generated using pymatgen
data_Na3(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81324880
_cell_length_b 6.81324880
_cell_length_c 6.81324880
_cell_angle_alpha 109.58610178
_cell_angle_beta 109.42993577
_cell_angle_gamma 109.39768707
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Na3(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85610400
_cell_length_b 7.87127000
_cell_length_c 7.87440000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6041185020520374,
2.7834673428993897,
4.539851290372047
],
[
4.813631510752483,
2.7834673428993897,
-0.008752115027214735
],
[
-0.001276004596371648,
5.5669346857987785,
0.0018083861433586534
],
[
4.091702884923827e-17,
7.099925187860734e-17,
3.4066244... | [
[
6.419026017400892,
0,
-2.283958010798525
],
[
-3.210789013296817,
5.566934685798779,
-2.2628370084573795
],
[
0,
0,
6.8132488
]
] | [
11,
11,
11,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.150089 | 0 | 0.036417 | 71 | 71 | [
"Na",
"O",
"W"
] |
mp-1184989 | mp-1184989 | LaDyTl2 | # generated using pymatgen
data_LaDyTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51013525
_cell_length_b 5.51013525
_cell_length_c 5.51013525
_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_LaDyTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79250800
_cell_length_b 7.79250800
_cell_length_c 7.79250800
_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
],
[
3.181278069858747,
2.2495032960371706,
5.510135250000001
],
[
4.77191710478812,
3.374254944055756,
8.265202875000002
],
[
1.590639034929373,
1.1247516480185853,
2.7550676250000006
]
] | [
[
4.771917104788119,
0,
2.7550676250000006
],
[
1.590639034929373,
4.499006592074341,
2.7550676250000006
],
[
0,
0,
5.51013525
]
] | [
57,
66,
81,
81
] | [
1,
1,
1
] | -0.382905 | 0 | 0 | 225 | 225 | [
"Dy",
"La",
"Tl"
] |
mp-554105 | mp-554105 | CdAg2GeS4 | # generated using pymatgen
data_CdAg2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71456400
_cell_length_b 7.13403300
_cell_length_c 7.91523500
_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_CdAg2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71456400
_cell_length_b 7.13403300
_cell_length_c 7.91523500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.10601625099599994,
1.034677342122,
6.98473378809926e-17
],
[
3.463298250996,
6.099355657877999,
3.9576175000000005
],
[
3.3277916349120003,
2.29038129465,
1.9274626205550005
],
[
3.3277916349120003,
2.29038129465,
5.987772379445
],
[
6.68507363... | [
[
6.714564,
0,
4.111484655135024e-16
],
[
-4.368335339230795e-16,
7.134033,
4.368335339230795e-16
],
[
0,
0,
7.915235
]
] | [
48,
48,
47,
47,
47,
47,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.591213 | 0.5741 | 0.002945 | 31 | 31 | [
"Ag",
"Cd",
"Ge",
"S"
] |
mp-998748 | mp-998748 | TlAgCl3 | # generated using pymatgen
data_TlAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22517508
_cell_length_b 7.22517508
_cell_length_c 7.22517535
_cell_angle_alpha 60.51969704
_cell_angle_beta 60.51969704
_cell_angle_gamma 60.51969785
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28185602
_cell_length_b 7.28185602
_cell_length_c 17.62816282
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.131859259259404,
4.353054856409019,
10.510321206545687
],
[
1.9497953106379047,
1.3841749438653916,
3.342049146166477
],
[
8.33296315669787,
5.9156357319789805,
14.283126157364471
],
[
4.150899208076372,
2.946755819435353,
7.114854096985263
],
[
... | [
[
6.289695023466835,
0,
3.555684385379209
],
[
2.0744328737761633,
5.937759825087256,
3.5556843853792093
],
[
0,
0,
7.22517535
]
] | [
81,
81,
47,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.014267 | 0 | 0.016438 | 161 | 161 | [
"Ag",
"Cl",
"Tl"
] |
mp-975129 | mp-975129 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05068207
_cell_length_b 5.05068207
_cell_length_c 8.19265700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000093
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
... | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05068207
_cell_length_b 5.05068207
_cell_length_c 8.19265700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
... | [
[
2.5253409995014198,
1.458006333184563,
6.144492750000001
],
[
9.076199421476608e-16,
2.916012666369126,
2.048164250000001
]
] | [
[
5.050681999002839,
0,
1.4307417662500518e-15
],
[
-2.5253409995014193,
4.374018999553689,
3.092650815268214e-16
],
[
0,
0,
8.192657
]
] | [
37,
37
] | [
1,
1,
1
] | 0.010023 | 0 | 0.010023 | 194 | 194 | [
"Rb"
] |
mp-5022 | mp-5022 | Er(SiRu)2 | # generated using pymatgen
data_Er(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59528501
_cell_length_b 5.59528501
_cell_length_c 5.59528501
_cell_angle_alpha 136.16834462
_cell_angle_beta 136.16834462
_cell_angle_gamma 63.72017895
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Er(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17681400
_cell_length_b 4.17681400
_cell_length_c 9.50459400
_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
],
[
2.049018989078668,
2.412485002207088,
-0.5022560369878794
],
[
1.198747283408882,
1.4113875264576121,
2.9795988608510697
],
[
0.49834023333471833,
2.867904396498525,
1.2386714121122846
],
[
2.7494260391528313,
0.9559681321661752,... | [
[
3.874968942061887,
0,
-1.5589710934297838
],
[
-0.6272026695743382,
3.8238725286646997,
-1.5589710927070257
],
[
0,
0,
5.595285009999999
]
] | [
68,
14,
14,
44,
44
] | [
1,
1,
1
] | -0.882774 | 0 | 0 | 139 | 139 | [
"Er",
"Si",
"Ru"
] |
mvc-3271 | mvc-3271 | CrPO5 | # generated using pymatgen
data_CrPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12790743
_cell_length_b 5.12790743
_cell_length_c 7.40592896
_cell_angle_alpha 75.01456043
_cell_angle_beta 75.01456043
_cell_angle_gamma 96.06775479
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85797200
_cell_length_b 7.62561200
_cell_length_c 7.40592896
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.74845717
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.252837814786709,
2.434432503269002,
1.562587611441765
],
[
1.6059693120977645,
4.629681809849636,
5.265552091441765
],
[
4.602471987828046,
0.46897587404325675,
4.279897717282158
],
[
-0.3902443873210757,
4.6098151901503455,
0.5769332372821588
],
[... | [
[
4.953515339483188,
0,
-1.3259413230433497
],
[
-0.9160494500023946,
4.868076378164742,
-1.3259413230433497
],
[
0,
0,
7.40592896
]
] | [
24,
24,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.166192 | 1.3007 | 0.059409 | 9 | 9 | [
"Cr",
"O",
"P"
] |
mp-1218063 | mp-1218063 | TaCrNi | # generated using pymatgen
data_TaCrNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91161153
_cell_length_b 4.91161153
_cell_length_c 7.87753600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.55223634
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaCrNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79592800
_cell_length_b 8.57291000
_cell_length_c 7.87753600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.397964000551356,
1.4037111378345455,
6.393928134976001
],
[
-8.747781312510528e-16,
2.881277895332483,
5.420445868704
],
[
-8.747781312510528e-16,
2.881277895332483,
2.4570901312960003
],
[
2.397964000551356,
1.4037111378345455,
1.483607865024001
],
... | [
[
4.795928001102713,
0,
1.358575832028327e-15
],
[
-2.3979640005513567,
4.286455000777294,
3.007494669434867e-16
],
[
0,
0,
7.877536
]
] | [
73,
73,
73,
73,
24,
24,
24,
24,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.154987 | 0 | 0.069889 | 38 | 38 | [
"Cr",
"Ni",
"Ta"
] |
mp-6691 | mp-6691 | Ba2Dy(CuO2)4 | # generated using pymatgen
data_Ba2Dy(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.87885898
_cell_length_b 13.87885898
_cell_length_c 3.88624600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 163.85660266
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba2Dy(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89752200
_cell_length_b 27.48272600
_cell_length_c 3.88624600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.9431230000000004,
1.4060169312454098,
9.914293764569699
],
[
1.9431230000000008,
2.452892847227868,
3.4173056109114737
],
[
1.9431230000000006,
1.9294548892366388,
-0.27362980225941413
],
[
3.886246000000001,
3.6225785669102395,
11.665149274416436
],... | [
[
3.886246,
0,
2.3796393622996023e-16
],
[
1.4774101189845923e-15,
3.8589097784732784,
-0.5472596045188287
],
[
0,
0,
13.87885898
]
] | [
56,
56,
66,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.060956 | 0 | 0 | 65 | 65 | [
"Ba",
"Cu",
"Dy",
"O"
] |
mp-1522395 | mp-1522395 | BaSrNdNbO6 | # generated using pymatgen
data_BaSrNdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04268080
_cell_length_b 6.09320801
_cell_length_c 8.56641415
_cell_angle_alpha 90.34145535
_cell_angle_beta 89.61479910
_cell_angle_gamma 90.08638787
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaSrNdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04268080
_cell_length_b 6.09320801
_cell_length_c 8.56641415
_cell_angle_alpha 89.65854465
_cell_angle_beta 89.61479910
_cell_angle_gamma 89.91361213
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.03103701177968193,
0.1624294969158484,
6.421323932827549
],
[
6.020450349702128,
5.93066374746279,
2.2220273797999663
],
[
2.9699923447782317,
3.2585366083837535,
6.443807656051178
],
[
3.081495016703578,
2.834556635994884,
2.199543656576335
],
[
... | [
[
6.042544238793957,
0,
0.0406247819268261
],
[
0.008943122687853333,
6.093093244378638,
0.036312380700688665
],
[
0,
0,
8.56641415
]
] | [
56,
56,
38,
38,
60,
60,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.37192 | 3.0703 | 0.027214 | 2 | 2 | [
"Ba",
"Nb",
"Nd",
"O",
"Sr"
] |
mp-1219358 | mp-1219358 | ScAlFe | # generated using pymatgen
data_ScAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12293962
_cell_length_b 5.20775335
_cell_length_c 8.36926200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.55063236
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20775335
_cell_length_b 8.82354948
_cell_length_c 8.36926200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.05433792621553148,
2.9914330287369046,
4.617932801526002
],
[
2.615639355652002,
1.4798511317529512,
3.5512703596260016
],
[
2.615639355652002,
1.4798511317529512,
0.6333606403740011
],
[
0.05433792621553148,
2.9914330287369046,
7.935960198474002
],
... | [
[
5.122826353090795,
0,
1.451178598466602e-15
],
[
-2.475895481441227,
4.484913813569293,
3.136895803929079e-16
],
[
0,
0,
8.369262
]
] | [
21,
21,
21,
21,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.394496 | 0 | 0 | 38 | 38 | [
"Al",
"Fe",
"Sc"
] |
mp-570882 | mp-570882 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33233820
_cell_length_b 4.33233820
_cell_length_c 44.44308500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000310
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33233820
_cell_length_b 4.33233820
_cell_length_c 44.44308500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.166168998500932,
1.2506383325287533,
12.962225728014998
],
[
-2.343435814660072e-16,
2.501276665057507,
42.591719408155
],
[
2.166168998500932,
1.2506383325287533,
5.556496702125004
],
[
2.166168998500932,
1.2506383325287533,
35.183501569505
],
[
... | [
[
4.332337997001864,
0,
1.2272514719886198e-15
],
[
-2.1661689985009325,
3.75191499758626,
2.6527920547269027e-16
],
[
0,
0,
44.443085
]
] | [
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.837964 | 2.4174 | 0.001144 | 156 | 156 | [
"Cd",
"I"
] |
mp-1112603 | mp-1112603 | Cs2HgAsF6 | # generated using pymatgen
data_Cs2HgAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82902940
_cell_length_b 6.82902940
_cell_length_c 6.82902940
_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_Cs2HgAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.65770600
_cell_length_b 9.65770600
_cell_length_c 9.65770600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.971370981196934,
1.3939697890387293,
3.4145147
],
[
5.914112943590802,
4.18190936711619,
10.2435441
],
[
3.9427419623938684,
2.78793957807746,
6.8290294
],
[
0,
0,
0
],
[
2.7731669866693514,
4.4419683709592555,
4.803266118784
],
[
... | [
[
5.914112943590804,
0,
3.4145146999999993
],
[
1.9713709811969327,
5.57587915615492,
3.4145147000000002
],
[
0,
0,
6.829029399999999
]
] | [
55,
55,
80,
33,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.415265 | 0 | 0.078912 | 225 | 225 | [
"As",
"Cs",
"F",
"Hg"
] |
mp-1211262 | mp-1211262 | LaBPt4 | # generated using pymatgen
data_LaBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54168612
_cell_length_b 5.54168612
_cell_length_c 7.72407600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000149
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54168612
_cell_length_b 5.54168612
_cell_length_c 7.72407600
_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,
3.862038
],
[
0,
0,
0
],
[
2.7708429975968945,
1.5997469985826887,
7.724076000000001
],
[
9.282712372988677e-16,
3.1994939971653773,
7.724076000000001
],
[
2.7708429975968945,
1.5997469985826887,
3.8620380000000005
],
[
9.28... | [
[
5.541685995193788,
0,
1.569831878216073e-15
],
[
-2.7708429975968945,
4.799240995748067,
3.393304084368657e-16
],
[
0,
0,
7.724076
]
] | [
57,
57,
5,
5,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.810709 | 0 | 0 | 191 | 191 | [
"B",
"La",
"Pt"
] |
mp-4703 | mp-4703 | Th(Al2Fe)4 | # generated using pymatgen
data_Th(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71440167
_cell_length_b 6.71440167
_cell_length_c 6.71440167
_cell_angle_alpha 98.10112990
_cell_angle_beta 98.10112990
_cell_angle_gamma 135.90265040
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Th(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80114000
_cell_length_b 8.80114000
_cell_length_c 5.04109400
_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
],
[
5.1957091171188265,
4.829359883572738,
7.314761664564071
],
[
4.149120865965735,
4.829359883572738,
3.18443423427026
],
[
2.859501621302925,
1.3939858898194326,
6.368563107337359
],
[
1.8129133701498334,
1.3939858898194324,
2... | [
[
4.672414991330497,
0,
1.89239711433139
],
[
2.336207495938164,
6.22334577339217,
0.9461985572762298
],
[
0,
0,
6.71440167
]
] | [
90,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.408206 | 0 | 0 | 139 | 139 | [
"Al",
"Fe",
"Th"
] |
mp-1272625 | mp-1272625 | Ca2CrWO6 | # generated using pymatgen
data_Ca2CrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52861778
_cell_length_b 5.53014598
_cell_length_c 7.87532297
_cell_angle_alpha 90.71389573
_cell_angle_beta 90.23267314
_cell_angle_gamma 90.39150600
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2CrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56791854
_cell_length_b 5.57202612
_cell_length_c 5.50708928
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.90850510
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.12550625638983662,
2.6809311439448957,
5.8889876144962185
],
[
2.907937310254414,
5.446702720989671,
1.9275016572785957
],
[
2.7559728758142628,
0.010694218706587008,
6.051903506054109
],
[
5.538353352552537,
2.774740565018965,
2.0906357724578015
],
... | [
[
5.528572193819009,
0,
0.02245117064646655
],
[
0.038067695336793904,
5.529585680758561,
-0.06890290147574078
],
[
0,
0,
7.87532297
]
] | [
20,
20,
20,
20,
24,
24,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.769449 | 2.0392 | 0.031636 | 12 | 12 | [
"Ca",
"Cr",
"O",
"W"
] |
mp-1238961 | mp-1238961 | Ta2O5 | # generated using pymatgen
data_Ta2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86754800
_cell_length_b 3.86277800
_cell_length_c 6.67563649
_cell_angle_alpha 79.31976450
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Ta2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86277800
_cell_length_b 3.86754800
_cell_length_c 6.67563649
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.68023550
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2412355732340292,
3.867548,
1.1771924919309775
],
[
2.5546266922730827,
3.867548,
4.782564442149724
],
[
1.0427157726102725,
1.9337739999999999,
1.2544657997618298
],
[
2.7531464928968394,
1.9337739999999999,
4.705291134318871
],
[
2.9744908133... | [
[
3.7958622655071124,
0,
-0.7158795559192983
],
[
-2.368190139374374e-16,
3.867548,
2.368190139374374e-16
],
[
0,
0,
6.67563649
]
] | [
73,
73,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.32553 | 2.4075 | 0.010042 | 10 | 10 | [
"O",
"Ta"
] |
mp-1183168 | mp-1183168 | AcVO3 | # generated using pymatgen
data_AcVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00761200
_cell_length_b 4.00761200
_cell_length_c 4.00761200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AcVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00761200
_cell_length_b 4.00761200
_cell_length_c 4.00761200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
0,
0,
0
],
[
2.003806,
2.003806,
2.0038060000000004
],
[
2.003806,
2.003806,
2.4539546040122613e-16
],
[
2.003806,
0,
2.003806
],
[
-1.2269773020061306e-16,
2.003806,
2.003806
]
] | [
[
4.007612,
0,
2.4539546040122613e-16
],
[
-2.4539546040122613e-16,
4.007612,
2.4539546040122613e-16
],
[
0,
0,
4.007612
]
] | [
89,
23,
8,
8,
8
] | [
1,
1,
1
] | -3.141069 | 0 | 0 | 221 | 221 | [
"Ac",
"O",
"V"
] |
mp-1220572 | mp-1220572 | Nb3SiSnMo3 | # generated using pymatgen
data_Nb3SiSnMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12830295
_cell_length_b 5.12830295
_cell_length_c 5.12830257
_cell_angle_alpha 89.90335531
_cell_angle_beta 89.90335531
_cell_angle_gamma 89.90334986
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nb3SiSnMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24639604
_cell_length_b 7.24639604
_cell_length_c 8.89745139
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.012263963757771218,
3.8139798662988045,
2.56585590065054
],
[
2.559419118660758,
0.0058411204679674165,
3.8183174040692514
],
[
3.8182953758695186,
2.5594056529162312,
0.01659158509938648
],
[
2.567993310812644,
2.563672388850691,
2.5723281429564917
... | [
[
5.128295654512729,
0,
0.008650253439564588
],
[
0.008636162566901584,
5.12828838276381,
0.008650253439564588
],
[
0,
0,
5.12830257
]
] | [
41,
41,
41,
14,
50,
42,
42,
42
] | [
1,
1,
1
] | -0.234674 | 0 | 0.03092 | 146 | 146 | [
"Mo",
"Nb",
"Si",
"Sn"
] |
mp-763057 | mp-763057 | Mn(CoO3)2 | # generated using pymatgen
data_Mn(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44796850
_cell_length_b 6.44796850
_cell_length_c 5.77149287
_cell_angle_alpha 76.30409012
_cell_angle_beta 76.30409012
_cell_angle_gamma 25.81054333
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mn(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.57019400
_cell_length_b 2.88017600
_cell_length_c 5.77149287
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.05802390
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.0906075556964532,
5.59863800032794,
-1.6881383527735712
],
[
2.1276611840229798,
3.718671346197821,
2.837961891641966
],
[
0.36665868421807646,
1.8799666541301183,
1.60023928842954
],
[
0.683404718369519,
4.945288142965671,
2.982640606386367
],
[
... | [
[
2.807424625089206,
0,
-0.6432579343098404
],
[
-0.3131047568481498,
5.598638000327941,
-1.3665093856186512
],
[
0,
0,
6.447968499999999
]
] | [
25,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.299482 | 1.1777 | 0.022993 | 12 | 12 | [
"Co",
"Mn",
"O"
] |
mp-1184663 | mp-1184663 | Ho2RuPt | # generated using pymatgen
data_Ho2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85346639
_cell_length_b 4.85346639
_cell_length_c 4.85346639
_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_Ho2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86383799
_cell_length_b 6.86383799
_cell_length_c 6.86383799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.203225190153952,
2.9721290348119753,
7.280199585
],
[
1.4010750633846507,
0.9907096782706588,
2.426733195000001
],
[
0,
0,
0
],
[
2.8021501267693014,
1.9814193565413167,
4.85346639
]
] | [
[
4.203225190153952,
0,
2.4267331950000006
],
[
1.4010750633846507,
3.9628387130826335,
2.4267331950000006
],
[
0,
0,
4.8534663899999995
]
] | [
67,
67,
44,
78
] | [
1,
1,
1
] | -0.816639 | 0 | 0.010156 | 225 | 225 | [
"Ho",
"Pt",
"Ru"
] |
mp-613206 | mp-613206 | EuGe2Ir | # generated using pymatgen
data_EuGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04240988
_cell_length_b 9.04240988
_cell_length_c 4.30626000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.29549962
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48291200
_cell_length_b 17.52039400
_cell_length_c 4.30626000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.076565,
0.4630854761699363,
1.809859305590771
],
[
3.2296950000000004,
3.879915200668572,
6.121314728491564
],
[
3.2296950000000004,
2.3502712752799577,
0.1430657116965377
],
[
1.0765650000000002,
1.992729401558551,
7.788108322385795
],
[
1.076... | [
[
4.30626,
0,
2.6368237626481406e-16
],
[
6.984077755984968e-16,
4.343000676838509,
-1.1112358459176659
],
[
0,
0,
9.04240988
]
] | [
63,
63,
32,
32,
32,
32,
77,
77
] | [
1,
1,
1
] | -0.647263 | 0 | 0.00915 | 63 | 63 | [
"Eu",
"Ge",
"Ir"
] |
mp-1100825 | mp-1100825 | Zn3Mo3O8 | # generated using pymatgen
data_Zn3Mo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18938057
_cell_length_b 6.18938057
_cell_length_c 6.23437693
_cell_angle_alpha 61.03812979
_cell_angle_beta 61.03812979
_cell_angle_gamma 61.94359844
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn3Mo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61380600
_cell_length_b 6.37031000
_cell_length_c 6.23437693
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.38486169
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
4.424489676500045,
3.21780979756439,
7.536312010655148
],
[
2.6593748235616674,
1.934090254092769,
4.692201008049961
],
[
0,
0,
3.117188465
],
[
0.8342572797928163,
2.5759500258285795,
1.4985340221762775
],
[
2.707674... | [
[
5.415349940476079,
0,
2.997068044352555
],
[
1.6685145595856326,
5.151900051657159,
2.997068044352555
],
[
0,
0,
6.23437693
]
] | [
30,
30,
30,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.808438 | 1.1805 | 0.042036 | 12 | 12 | [
"Mo",
"O",
"Zn"
] |
mp-1103724 | mp-1103724 | Bi2Pt3Se2 | # generated using pymatgen
data_Bi2Pt3Se2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51029355
_cell_length_b 7.51029355
_cell_length_c 7.51029355
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Bi2Pt3Se2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67214001
_cell_length_b 8.67214001
_cell_length_c 8.67214001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.310579498936702,
3.0660645025843145,
-3.5083435091923585
],
[
1.6538489906495288,
3.267578525952166,
1.1694478358607179
],
[
3.4240421569617623,
5.930614981800778,
-1.3339833477501026
],
[
3.7730746839498797,
7.009483110547642e-17,
6.176310202195186
... | [
[
7.080772665248937,
0,
-2.5034311844432775
],
[
-3.5403863326244696,
6.13212900516863,
-2.503431182778362
],
[
0,
0,
7.51029355
]
] | [
83,
83,
83,
83,
78,
78,
78,
78,
78,
78,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.443616 | 0 | 0.013196 | 199 | 199 | [
"Bi",
"Pt",
"Se"
] |
mp-1106112 | mp-1106112 | Ce7Ir3 | # generated using pymatgen
data_Ce7Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13728700
_cell_length_b 9.88074018
_cell_length_c 9.88074018
_cell_angle_alpha 120.00440702
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce7Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.88041109
_cell_length_b 9.88041109
_cell_length_c 6.13728700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7827870834009993,
5.703755761312034,
-0.0006679173232288889
],
[
5.851430583401001,
2.852836218957807,
4.941696169402779
],
[
1.5190767290919993,
7.45751485358814,
3.0372017405157954
],
[
1.5188005511769993,
7.456684864166054,
-3.034745361330157
],
... | [
[
6.137287,
0,
3.7580044399993306e-16
],
[
-5.239401490123687e-16,
8.556591980269841,
-4.939711927920451
],
[
0,
0,
9.88074018
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.529728 | 0 | 0 | 186 | 186 | [
"Ce",
"Ir"
] |
mp-1182061 | mp-1182061 | BaNaH6Ir | # generated using pymatgen
data_BaNaH6Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54732199
_cell_length_b 5.54732199
_cell_length_c 5.54732199
_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_BaNaH6Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84509799
_cell_length_b 7.84509799
_cell_length_c 7.84509799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6013739221040153,
1.132342359535047,
2.773660995
],
[
4.804121766312046,
3.3970270786051424,
8.320982985
],
[
2.290051182800536,
3.555432715965219,
3.96648500054373
],
[
2.2900511828005357,
3.5554327159652184,
7.128158979456271
],
[
5.028141167... | [
[
4.804121766312046,
0,
2.773660995000001
],
[
1.6013739221040155,
4.52936943814019,
2.7736609950000006
],
[
0,
0,
5.54732199
]
] | [
56,
11,
1,
1,
1,
1,
1,
1,
77
] | [
1,
1,
1
] | -0.632098 | 3.3846 | 0 | 216 | 216 | [
"Ba",
"H",
"Ir",
"Na"
] |
mp-2450 | mp-2450 | CaSn | # generated using pymatgen
data_CaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28221872
_cell_length_b 6.28221872
_cell_length_c 4.38831000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.83041090
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82537600
_cell_length_b 11.60089801
_cell_length_c 4.38831000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.2912325,
3.8562916695364238,
2.9888611533514085
],
[
1.0970775,
0.5990367237972922,
1.4401704511274844
],
[
3.2912325,
2.607333916361577,
-0.01381293885943592
],
[
1.0970775000000001,
1.8479944769721386,
4.442844543338329
]
] | [
[
4.38831,
0,
2.6870648975831607e-16
],
[
7.164714501067365e-16,
4.4553283933337156,
-1.8531871155211077
],
[
0,
0,
6.28221872
]
] | [
20,
20,
50,
50
] | [
1,
1,
1
] | -0.644165 | 0 | 0 | 63 | 63 | [
"Ca",
"Sn"
] |
mp-569605 | mp-569605 | Yb2Tl | # generated using pymatgen
data_Yb2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32923500
_cell_length_b 7.21827500
_cell_length_c 9.86100700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Yb2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32923500
_cell_length_b 7.21827500
_cell_length_c 9.86100700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.33230875,
1.2169217639749998,
9.199747592594
],
[
3.996926249999999,
6.001353236025,
0.6612594074060008
],
[
3.9969262499999996,
3.380830680025,
7.901200885799001
],
[
1.3323087499999997,
3.8374443199750004,
1.9598061142010006
],
[
1.3323087499... | [
[
5.329235,
0,
3.2632152923270223e-16
],
[
-4.4199186870576804e-16,
7.218275,
4.4199186870576804e-16
],
[
0,
0,
9.861007
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.341589 | 0 | 0.007945 | 62 | 62 | [
"Tl",
"Yb"
] |
mp-862761 | mp-862761 | PrBiAu2 | # generated using pymatgen
data_PrBiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19869219
_cell_length_b 5.19869219
_cell_length_c 5.19869219
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000900
_cell_angle_gamma 59.99999100
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrBiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35206100
_cell_length_b 7.35206100
_cell_length_c 7.35206100
_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
],
[
3.0014668116855345,
2.122357391691782,
5.198691129194152
],
[
1.5007334058427673,
1.0611786958458906,
2.599345564597075
],
[
4.502200217528302,
3.1835360875376733,
7.798036693791229
]
] | [
[
4.502199707147908,
0,
2.59934574139807
],
[
1.5007339162231612,
4.244714783383564,
2.5993450341940956
],
[
0,
0,
5.198691482796139
]
] | [
59,
83,
79,
79
] | [
1,
1,
1
] | -0.613278 | 0 | 0.047285 | 225 | 225 | [
"Pr",
"Bi",
"Au"
] |
mp-1205330 | mp-1205330 | Ca3SiO | # generated using pymatgen
data_Ca3SiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67746988
_cell_length_b 6.67746988
_cell_length_c 6.67746988
_cell_angle_alpha 120.10160772
_cell_angle_beta 119.91162082
_cell_angle_gamma 89.98862289
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3SiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66721200
_cell_length_b 6.68638800
_cell_length_c 9.44430600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9915298432326756,
1.548459196186979,
3.220964624813523
],
[
5.714214792931579,
3.9087041888835032,
10.11480105983394
],
[
4.881507429853867,
1.2698328052354355,
8.221315552775678
],
[
5.712701497374447,
4.187330579835047,
6.778692600027884
],
[
... | [
[
5.776928582128118,
0,
3.3284849363121958
],
[
1.9288160540361379,
5.457163385070483,
3.3298108679992247
],
[
0,
0,
6.6774698803360435
]
] | [
20,
20,
20,
20,
20,
20,
14,
14,
8,
8
] | [
1,
1,
1
] | -1.597504 | 0.1628 | 0.000605 | 74 | 74 | [
"Ca",
"O",
"Si"
] |
mp-1187707 | mp-1187707 | Y2AlCd | # generated using pymatgen
data_Y2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21283927
_cell_length_b 5.21283927
_cell_length_c 5.21283927
_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_Y2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37206799
_cell_length_b 7.37206799
_cell_length_c 7.37206799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.514451233665128,
3.1921990806605876,
7.819258905000001
],
[
1.5048170778883763,
1.0640663602201959,
2.606419635
],
[
3.0096341557767525,
2.128132720440392,
5.21283927
],
[
0,
0,
0
]
] | [
[
4.514451233665128,
0,
2.6064196350000004
],
[
1.5048170778883763,
4.256265440880783,
2.6064196350000004
],
[
0,
0,
5.21283927
]
] | [
39,
39,
13,
48
] | [
1,
1,
1
] | -0.386279 | 0 | 0.0031 | 225 | 225 | [
"Al",
"Cd",
"Y"
] |
mp-1219207 | mp-1219207 | Sm2TiCo16 | # generated using pymatgen
data_Sm2TiCo16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32292039
_cell_length_b 6.32292039
_cell_length_c 6.32292033
_cell_angle_alpha 83.12401823
_cell_angle_beta 83.12401823
_cell_angle_gamma 83.12403000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm2TiCo16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38963349
_cell_length_b 8.38963349
_cell_length_c 12.19245899
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.3890700645538945,
2.145932166732648,
2.694471279086375
],
[
4.509492303258193,
4.050557048439694,
5.085952762402192
],
[
6.311848079274594,
5.6694853892341674,
7.118708496620665
],
[
2.3008083583977506,
4.432359573906203,
0.77156157346875
],
[
... | [
[
6.27744351682707,
0,
0.7569842477380615
],
[
0.6711837101554264,
6.241458926739502,
0.7569842477380615
],
[
0,
0,
6.32292033
]
] | [
62,
62,
22,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.122301 | 0 | 0 | 160 | 160 | [
"Co",
"Sm",
"Ti"
] |
mp-21436 | mp-21436 | GdCuSn | # generated using pymatgen
data_GdCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56587411
_cell_length_b 4.56587411
_cell_length_c 7.32679600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000158
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56587411
_cell_length_b 4.56587411
_cell_length_c 7.32679600
_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,
3.665720594332001
],
[
0,
0,
0.0023225943320008993
],
[
-2.0941544830055517e-17,
2.636108667479354,
5.036901158548
],
[
2.2829370004796017,
1.3180543337396768,
1.373503158548002
],
[
2.2829370004796017,
1.3180543337396768,
5.6344526... | [
[
4.565874000959203,
0,
1.2934068377096988e-15
],
[
-2.2829370004796017,
3.954163001219031,
2.795791557060635e-16
],
[
0,
0,
7.326796
]
] | [
64,
64,
29,
29,
50,
50
] | [
1,
1,
1
] | -0.596589 | 0 | 0 | 186 | 186 | [
"Cu",
"Gd",
"Sn"
] |
mp-1217026 | mp-1217026 | TiB4Mo | # generated using pymatgen
data_TiB4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05314377
_cell_length_b 3.05314377
_cell_length_c 6.45059200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999502
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiB4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05314377
_cell_length_b 3.05314377
_cell_length_c 6.45059200
_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,
3.225296
],
[
8.180969975397108e-16,
1.762733333255576,
1.6526287692160015
],
[
8.180969975397108e-16,
1.762733333255576,
4.797963230784001
],
[
1.526571999909146,
0.8813666666277881,
1.6526287692160018
],
[
1.526571999909146,
0.8813666... | [
[
3.053143999818291,
0,
8.648853045545532e-16
],
[
-1.526571999909145,
2.6440999998833643,
1.8695113726335914e-16
],
[
0,
0,
6.450592
]
] | [
22,
5,
5,
5,
5,
42
] | [
1,
1,
1
] | -0.683613 | 0 | 0.060081 | 191 | 191 | [
"B",
"Mo",
"Ti"
] |
mp-1056702 | mp-1056702 | Mg | # generated using pymatgen
data_Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18594031
_cell_length_b 3.18594031
_cell_length_c 3.18594031
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg
_... | # generated using pymatgen
data_Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50560000
_cell_length_b 4.50560000
_cell_length_c 4.50560000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg
_... | [
[
0,
0,
0
]
] | [
[
2.759105243400869,
0,
1.5929701550000002
],
[
0.919701747800289,
2.601309370154819,
1.592970155
],
[
0,
0,
3.185940309999999
]
] | [
12
] | [
1,
1,
1
] | 0 | 0 | 0 | 225 | 225 | [
"Mg"
] |
mp-9081 | mp-9081 | CsNdS2 | # generated using pymatgen
data_CsNdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45972350
_cell_length_b 8.45972350
_cell_length_c 8.45972325
_cell_angle_alpha 29.13150980
_cell_angle_beta 29.13150980
_cell_angle_gamma 29.13151435
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsNdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25508764
_cell_length_b 4.25508764
_cell_length_c 24.28548894
_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
],
[
3.01922984781363,
1.8216553135415048,
5.299977221693133
],
[
4.656793694211092,
2.8096810791895197,
7.457555963463608
],
[
1.381666001416169,
0.8336295478934905,
3.1423984799226554
]
] | [
[
4.11832738215903,
0,
1.070115596693133
],
[
1.9201323134682313,
3.6433106270830096,
1.0701155966931333
],
[
0,
0,
8.45972325
]
] | [
55,
60,
16,
16
] | [
1,
1,
1
] | -2.045576 | 2.2505 | 0.001568 | 166 | 166 | [
"Cs",
"Nd",
"S"
] |
mp-1187769 | mp-1187769 | Xe | # generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.00515112
_cell_length_b 12.00515112
_cell_length_c 12.00515101
_cell_angle_alpha 23.21798053
_cell_angle_beta 23.21798053
_cell_angle_gamma 23.21798002
_symmetry_Int_Tables_number 1
_chemical_formula_structural X... | # generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83163204
_cell_length_b 4.83163204
_cell_length_c 35.02968552
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe... | [
[
0,
0,
0
],
[
1.5559144552996098,
0.923586809849274,
4.431360537799992
],
[
5.44340831534125,
3.2311931440375603,
9.51834459669152
]
] | [
[
4.732794720564474,
0,
0.972277062245757
],
[
2.2665280500763862,
4.154779953886835,
0.972277062245757
],
[
0,
0,
12.00515101
]
] | [
54,
54,
54
] | [
1,
1,
1
] | 0.002141 | 6.2489 | 0.002141 | 166 | 166 | [
"Xe"
] |
mp-1084826 | mp-1084826 | Nd2Co3 | # generated using pymatgen
data_Nd2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61852599
_cell_length_b 5.61852599
_cell_length_c 7.50781900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 128.31503994
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89821400
_cell_length_b 10.11330000
_cell_length_c 7.50781900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-8.997412194297124e-16,
3.482009188843403,
0.6966054780959997
],
[
2.4491069994575874,
1.5746408094769608,
6.811213521904
],
[
-9.876379224330537e-16,
1.5746408094769606,
4.450514978096
],
[
2.4491069994575865,
3.482009188843403,
3.0573040219040015
],
... | [
[
4.898213998915176,
0,
1.3875510969928893e-15
],
[
-2.449106999457589,
5.056649998320363,
3.440354934789857e-16
],
[
0,
0,
7.507819
]
] | [
60,
60,
60,
60,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.065831 | 0 | 0 | 64 | 64 | [
"Co",
"Nd"
] |
mp-1079974 | mp-1079974 | DySnRh | # generated using pymatgen
data_DySnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58535514
_cell_length_b 7.58535514
_cell_length_c 3.85628000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999250
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DySnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58535514
_cell_length_b 7.58535514
_cell_length_c 3.85628000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9281400000000015,
3.8827188892688747,
5.343666005261817
],
[
1.928140000000001,
2.686391855158269,
1.550988591860653
],
[
1.92814,
9.74556019321515e-16,
4.48337725298298
],
[
6.517522061681658e-16,
1.702339065643083,
6.602509073641836
],
[
1.86... | [
[
3.85628,
0,
2.3612904793079776e-16
],
[
2.515029177589848e-15,
6.569110744427145,
-3.792678429894551
],
[
0,
0,
7.58535514
]
] | [
66,
66,
66,
50,
50,
50,
45,
45,
45
] | [
1,
1,
1
] | -0.89672 | 0 | 0 | 189 | 189 | [
"Dy",
"Rh",
"Sn"
] |
mp-1228005 | mp-1228005 | BaGaSn | # generated using pymatgen
data_BaGaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67382819
_cell_length_b 4.67382819
_cell_length_c 10.55485200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000269
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaGaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67382819
_cell_length_b 4.67382819
_cell_length_c 10.55485200
_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,
8.097017498724
],
[
0,
0,
2.4578345012760003
],
[
2.3369139999826247,
1.3492180001073824,
10.480355854584001
],
[
-7.65085328423389e-16,
2.698436000214765,
0.07449614541599955
],
[
-7.65085328423389e-16,
2.698436000214765,
4.7020704... | [
[
4.6738279999652494,
0,
1.323987716735969e-15
],
[
-2.336913999982625,
4.047654000322147,
2.861894366324084e-16
],
[
0,
0,
10.554852
]
] | [
56,
56,
31,
31,
50,
50
] | [
1,
1,
1
] | -0.512802 | 0 | 0.059446 | 164 | 164 | [
"Ba",
"Ga",
"Sn"
] |
mp-861906 | mp-861906 | BaNa2Mg(PO4)2 | # generated using pymatgen
data_BaNa2Mg(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37288037
_cell_length_b 5.37288037
_cell_length_c 7.04243400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000457
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_BaNa2Mg(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37288037
_cell_length_b 5.37288037
_cell_length_c 7.04243400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0,
0,
3.521217
],
[
3.9547772462151537e-16,
3.102033999368029,
5.784922900092001
],
[
2.6864399994327304,
1.551016999684014,
1.2575110999080004
],
[
0,
0,
0
],
[
2.6864399994327304,
1.551016999684014,
5.229718530834001
],
[
3.9547... | [
[
5.372879998865459,
0,
1.5220130312983545e-15
],
[
-2.6864399994327295,
4.653050999052043,
3.2899403736610734e-16
],
[
0,
0,
7.042434
]
] | [
56,
11,
11,
12,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.963032 | 5.0535 | 0 | 147 | 147 | [
"Ba",
"Mg",
"Na",
"O",
"P"
] |
mp-1186596 | mp-1186596 | PmGdCu2 | # generated using pymatgen
data_PmGdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05415603
_cell_length_b 5.05415603
_cell_length_c 5.05415603
_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_PmGdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14765600
_cell_length_b 7.14765600
_cell_length_c 7.14765600
_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
],
[
2.91801834444687,
2.063350558985125,
5.05415603
],
[
1.4590091722234348,
1.0316752794925619,
2.527078015
],
[
4.377027516670305,
3.095025838477687,
7.581234045
]
] | [
[
4.377027516670305,
0,
2.5270780150000003
],
[
1.459009172223435,
4.126701117970249,
2.5270780150000003
],
[
0,
0,
5.05415603
]
] | [
61,
64,
29,
29
] | [
1,
1,
1
] | -0.178916 | 0 | 0.010128 | 225 | 225 | [
"Cu",
"Gd",
"Pm"
] |
mp-1185004 | mp-1185004 | LaPmIr2 | # generated using pymatgen
data_LaPmIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04282535
_cell_length_b 5.04282535
_cell_length_c 5.04282535
_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_LaPmIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13163200
_cell_length_b 7.13163200
_cell_length_c 7.13163200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.911476573298769,
2.058724828245331,
5.042825349999999
],
[
0,
0,
0
],
[
4.367214859948153,
3.0880872423679975,
7.564238025
],
[
1.455738286649384,
1.0293624141226652,
2.521412674999999
]
] | [
[
4.367214859948153,
0,
2.5214126749999997
],
[
1.4557382866493835,
4.117449656490664,
2.5214126749999997
],
[
0,
0,
5.04282535
]
] | [
57,
61,
77,
77
] | [
1,
1,
1
] | -0.598984 | 0 | 0 | 225 | 225 | [
"Ir",
"La",
"Pm"
] |
mp-867208 | mp-867208 | Sr2LiIn | # generated using pymatgen
data_Sr2LiIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80584731
_cell_length_b 5.80584731
_cell_length_c 5.80584731
_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_Sr2LiIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21070801
_cell_length_b 8.21070801
_cell_length_c 8.21070801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.028011260953547,
3.5553408585025763,
8.708770965
],
[
1.6760037536511836,
1.1851136195008574,
2.9029236550000004
],
[
0,
0,
0
],
[
3.352007507302365,
2.370227239001717,
5.805847309999999
]
] | [
[
5.028011260953547,
0,
2.9029236549999995
],
[
1.6760037536511811,
4.740454478003436,
2.902923655
],
[
0,
0,
5.805847309999999
]
] | [
38,
38,
3,
49
] | [
1,
1,
1
] | -0.243505 | 0 | 0.015543 | 225 | 225 | [
"In",
"Li",
"Sr"
] |
mp-1106406 | mp-1106406 | Ce2SnS5 | # generated using pymatgen
data_Ce2SnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01199400
_cell_length_b 7.68603600
_cell_length_c 11.19914400
_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_Ce2SnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01199400
_cell_length_b 7.68603600
_cell_length_c 11.19914400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0059969999999994,
4.375299051108,
1.8837856139520004
],
[
2.005997,
3.310736948892,
9.315358386048
],
[
2.0059969999999994,
7.153754948892,
7.483357613952001
],
[
2.005997,
0.532281051108,
3.715786386048
],
[
-2.3531698463828316e-16,
3.8430... | [
[
4.011994,
0,
2.456637805149193e-16
],
[
-4.706339692765663e-16,
7.686036,
4.706339692765663e-16
],
[
0,
0,
11.199144
]
] | [
58,
58,
58,
58,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.734956 | 0 | 0 | 55 | 55 | [
"Ce",
"S",
"Sn"
] |
mp-21309 | mp-21309 | MgTe(PbO3)2 | # generated using pymatgen
data_MgTe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71081074
_cell_length_b 5.71081074
_cell_length_c 5.71081074
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MgTe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07630600
_cell_length_b 8.07630600
_cell_length_c 8.07630600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.2971381180300057,
2.3314287217676686,
5.710810739999999
],
[
1.648569059015003,
1.1657143608838347,
2.8554053700000006
],
[
4.9457071770450085,
3.497143082651503,
8.56621611
],
[
2.503150990689082,
3.4542960856028566,
7.086... | [
[
4.945707177045009,
0,
2.8554053699999997
],
[
1.648569059015002,
4.662857443535337,
2.8554053699999993
],
[
0,
0,
5.710810739999999
]
] | [
12,
52,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.861694 | 2.2799 | 0.024942 | 225 | 225 | [
"Mg",
"Te",
"Pb",
"O"
] |
mp-570076 | mp-570076 | Tl2CdSnTe4 | # generated using pymatgen
data_Tl2CdSnTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13660399
_cell_length_b 7.13660399
_cell_length_c 7.13660399
_cell_angle_alpha 105.17151513
_cell_angle_beta 105.17151513
_cell_angle_gamma 118.46235394
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Tl2CdSnTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67201999
_cell_length_b 8.67201999
_cell_length_c 7.30182200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.87264766610338,
2.792770533299996,
0.7667276467198509
],
[
-0.5865096082511152,
5.585541066599992,
0.766727646872043
],
[
1.4287126859507548,
2.7927705332999966,
-1.8677162321360354
],
[
0,
0,
0
],
[
2.687237116751056,
5.252866240673298,
... | [
[
6.887869960305251,
0,
-1.8677162322882275
],
[
-4.030444588403741,
5.585541066599993,
-1.867716231983844
],
[
0,
0,
7.136603990000001
]
] | [
81,
81,
48,
50,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.519259 | 0.4928 | 0.009359 | 121 | 121 | [
"Cd",
"Sn",
"Te",
"Tl"
] |
mp-862976 | mp-862976 | PmZn2Au | # generated using pymatgen
data_PmZn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78396063
_cell_length_b 4.78396063
_cell_length_c 4.78396063
_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_PmZn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76554200
_cell_length_b 6.76554200
_cell_length_c 6.76554200
_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
],
[
4.143031436284608,
2.929565623265886,
7.175940945000001
],
[
1.3810104787615374,
0.9765218744219618,
2.391980315
],
[
2.762020957523073,
1.9530437488439236,
4.783960630000001
]
] | [
[
4.143031436284607,
0,
2.3919803150000005
],
[
1.3810104787615356,
3.906087497687849,
2.391980315
],
[
0,
0,
4.783960629999999
]
] | [
61,
30,
30,
79
] | [
1,
1,
1
] | -0.459109 | 0 | 0.002391 | 225 | 225 | [
"Au",
"Pm",
"Zn"
] |
mp-753239 | mp-753239 | LiSnPHO5 | # generated using pymatgen
data_LiSnPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92753601
_cell_length_b 8.13388821
_cell_length_c 5.17312725
_cell_angle_alpha 107.66882389
_cell_angle_beta 96.18270525
_cell_angle_gamma 108.45802742
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiSnPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17312725
_cell_length_b 5.92753601
_cell_length_c 8.13388821
_cell_angle_alpha 108.45802742
_cell_angle_beta 107.66882389
_cell_angle_gamma 96.18270525
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.13980183500576993,
2.307814218551357,
5.69447338264567
],
[
3.9393823784394977,
3.1228991224800846,
-0.979531419664578
],
[
1.8997902717168635,
2.7153566705157206,
2.3574709814905463
],
[
0,
0,
0
],
[
1.813398602487196,
4.701010112250411,
... | [
[
5.001415039171912,
0,
-1.32177651312073
],
[
-1.2018344957381835,
5.430713341031441,
-2.0490557830970824
],
[
0,
0,
8.085774259198905
]
] | [
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3,
50,
50,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.24069 | 2.3396 | 0.048844 | 2 | 2 | [
"H",
"Li",
"O",
"P",
"Sn"
] |
mp-13610 | mp-13610 | ZnPbF6 | # generated using pymatgen
data_ZnPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73119936
_cell_length_b 5.73119936
_cell_length_c 5.73119870
_cell_angle_alpha 55.96133999
_cell_angle_beta 55.96133999
_cell_angle_gamma 55.96134576
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37785559
_cell_length_b 5.37785559
_cell_length_c 14.45184432
_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
],
[
3.2267892786565624,
2.2164274076400132,
5.388746802224517
],
[
3.3909302018160434,
1.08642178954809,
3.6097734943272375
],
[
5.258369561429617,
2.775162159977169,
5.218163930337565
],
[
3.785457026269706,
0.5206919923124224,
... | [
[
4.749216071701788,
0,
2.5231474522245163
],
[
1.7043624856113362,
4.432854815280026,
2.5231474522245163
],
[
0,
0,
5.7311987
]
] | [
30,
82,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.398012 | 1.9566 | 0 | 148 | 148 | [
"Zn",
"Pb",
"F"
] |
mp-642834 | mp-642834 | BaH5ClO3 | # generated using pymatgen
data_BaH5ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56018400
_cell_length_b 4.56018400
_cell_length_c 11.68673700
_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_BaH5ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56018400
_cell_length_b 4.56018400
_cell_length_c 11.68673700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.3961536847807433e-16,
2.280092,
9.593560596141
],
[
2.280092,
0,
2.093176403859
],
[
0.827568511768,
0,
7.368791533662001
],
[
3.7326154882319997,
0,
7.368791533662001
],
[
2.280092,
3.1076605117679996,
7.368791533662002
],
[
2... | [
[
4.560184,
0,
2.7923073695614866e-16
],
[
-2.7923073695614866e-16,
4.560184,
2.7923073695614866e-16
],
[
0,
0,
11.686737
]
] | [
56,
56,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.744213 | 5.2975 | 0 | 129 | 129 | [
"Ba",
"Cl",
"H",
"O"
] |
mp-27898 | mp-27898 | Zr3AlN | # generated using pymatgen
data_Zr3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02805703
_cell_length_b 6.02805703
_cell_length_c 9.03158700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.37426998
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38634800
_cell_length_b 11.57076201
_cell_length_c 9.03158700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.137536289649457e-17,
0.5223389093020938,
2.25789675
],
[
1.6931740013060435,
5.263042094420455,
6.773690250000001
],
[
9.748562916967882e-16,
4.316657899069512,
4.132520042481001
],
[
1.693174001306042,
1.468723104653036,
4.8990669575190005
],
[
... | [
[
3.3863480026120834,
0,
9.59274316488565e-16
],
[
-1.69317400130604,
5.785381003722548,
3.6911203734336006e-16
],
[
0,
0,
9.031587
]
] | [
40,
40,
40,
40,
40,
40,
13,
13,
7,
7
] | [
1,
1,
1
] | -1.040537 | 0 | 0 | 63 | 63 | [
"Al",
"N",
"Zr"
] |
mp-1079709 | mp-1079709 | YbSnIr | # generated using pymatgen
data_YbSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29851354
_cell_length_b 7.29851354
_cell_length_c 4.18858400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999581
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29851354
_cell_length_b 7.29851354
_cell_length_c 4.18858400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.094292,
3.299626256202617e-17,
2.9762170453953605
],
[
2.0942920000000007,
2.577479677312967,
-1.4881087111869495
],
[
2.094292000000001,
3.743218725059285,
2.1611479735633763
],
[
3.7780267902488012e-31,
6.934584222642379e-16,
5.412738208561881
],
... | [
[
4.188584,
0,
2.5647679942799086e-16
],
[
2.4199228058679982e-15,
6.320698402372252,
-3.6492572322282135
],
[
0,
0,
7.29851354
]
] | [
70,
70,
70,
50,
50,
50,
77,
77,
77
] | [
1,
1,
1
] | -0.67111 | 0 | 0 | 189 | 189 | [
"Ir",
"Sn",
"Yb"
] |
mp-1227276 | mp-1227276 | Be4AlCr | # generated using pymatgen
data_Be4AlCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36369313
_cell_length_b 4.36369313
_cell_length_c 4.36369313
_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_Be4AlCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17119401
_cell_length_b 6.17119401
_cell_length_c 6.17119401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5193768838870176,
3.1347106996603062,
4.363693130000001
],
[
1.8814536430138387,
1.3303913016686097,
3.2587776654786555
],
[
1.8814536430138387,
1.3303913016686097,
5.468608594521346
],
[
3.795223365633375,
1.3303913016686097,
4.363693130000001
],
... | [
[
3.7790691048996305,
0,
2.1818465650000003
],
[
1.2596897016332103,
3.562940520862807,
2.1818465650000003
],
[
0,
0,
4.36369313
]
] | [
4,
4,
4,
4,
13,
24
] | [
1,
1,
1
] | -0.09822 | 0 | 0.021464 | 216 | 216 | [
"Al",
"Be",
"Cr"
] |
mp-1095073 | mp-1095073 | MoPRu | # generated using pymatgen
data_MoPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07547638
_cell_length_b 6.07547638
_cell_length_c 3.89238400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000419
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07547638
_cell_length_b 6.07547638
_cell_length_c 3.89238400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.946192000000001,
3.1235572436878765,
1.8033869200371369
],
[
1.946192,
6.290828128198076e-17,
2.4687029967728202
],
[
1.9461920000000008,
2.1379594193367732,
4.841125037961059
],
[
1.3429385336625833e-15,
3.5076777753497668,
2.565140109568047e-7
],
... | [
[
3.892384,
0,
2.3833978033261855e-16
],
[
2.0144078004938746e-15,
5.26151666302465,
-3.0377378052289825
],
[
0,
0,
6.07547638
]
] | [
42,
42,
42,
15,
15,
15,
44,
44,
44
] | [
1,
1,
1
] | -0.488075 | 0 | 0.036441 | 189 | 189 | [
"Mo",
"P",
"Ru"
] |
mp-676448 | mp-676448 | CsTiZnOF5 | # generated using pymatgen
data_CsTiZnOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49328861
_cell_length_b 7.49328861
_cell_length_c 7.49328861
_cell_angle_alpha 121.68738670
_cell_angle_beta 120.34825806
_cell_angle_gamma 88.24997280
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsTiZnOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30136800
_cell_length_b 7.45381000
_cell_length_c 10.75770600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.1702668396850813,
5.353578618052145,
-3.603090131241917
],
[
2.1377586267299526,
0.7732414540153513,
3.831927580069818
],
[
5.342132662638669,
3.0634100360337477,
-1.6641720082072813
],
[
2.1540127332075167,
3.0634100360337477,
0.11441872441395029
],... | [
[
6.376239858862305,
0,
-3.5571814652424627
],
[
-2.068214392447272,
6.1268200720674955,
-3.707269695929636
],
[
0,
0,
7.49328861
]
] | [
55,
55,
22,
22,
30,
30,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.208163 | 3.1474 | 0 | 74 | 74 | [
"Cs",
"F",
"O",
"Ti",
"Zn"
] |
mp-1103819 | mp-1103819 | La(MnAl2)4 | # generated using pymatgen
data_La(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20504100
_cell_length_b 6.82487916
_cell_length_c 6.82487916
_cell_angle_alpha 81.63889496
_cell_angle_beta 67.58400209
_cell_angle_gamma 67.58400209
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92254000
_cell_length_b 8.92254000
_cell_length_c 5.20504100
_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
],
[
2.4058731352271367,
0,
4.40485432814129
],
[
5.342111498112559e-16,
0,
3.412439389664143
],
[
3.6088099334607255,
3.1545942685884123,
8.313501282434629
],
[
6.014683068687862,
3.1545942685884123,
9.305916220911776
],
[
... | [
[
4.811746270454273,
0,
1.984829876954293
],
[
2.405873596467179,
6.309188537176825,
0.9924151292583917
],
[
0,
0,
6.824878779328287
]
] | [
57,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.314277 | 0 | 0.012349 | 139 | 139 | [
"Al",
"La",
"Mn"
] |
mp-756572 | mp-756572 | LiVTe2WO12 | # generated using pymatgen
data_LiVTe2WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13804000
_cell_length_b 5.28614405
_cell_length_c 7.38880559
_cell_angle_alpha 87.22127849
_cell_angle_beta 89.85567489
_cell_angle_gamma 89.96391743
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiVTe2WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13804000
_cell_length_b 5.28614405
_cell_length_c 7.38880559
_cell_angle_alpha 87.22127849
_cell_angle_beta 89.85567489
_cell_angle_gamma 89.96391743
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.566375062992801,
0.2710239828441777,
2.1404792172128895
],
[
2.5269231685775555,
2.5919536020355487,
3.8931184632505835
],
[
2.5804410934907858,
2.6127037189741946,
7.513585512951517
],
[
5.102443199883255,
5.237276716034413,
3.926606651696391
],
[... | [
[
5.138023699317622,
0,
0.012942443759154555
],
[
0.002683488177149246,
5.279927974210082,
0.25626607929150297
],
[
0,
0,
7.38880559
]
] | [
3,
23,
52,
52,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.796779 | 1.2661 | 0.063566 | 1 | 1 | [
"Li",
"O",
"Te",
"V",
"W"
] |
mp-1218702 | mp-1218702 | Sr2TaVO6 | # generated using pymatgen
data_Sr2TaVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65087213
_cell_length_b 5.65087072
_cell_length_c 8.13837400
_cell_angle_alpha 90.00091961
_cell_angle_beta 90.00043733
_cell_angle_gamma 89.99518206
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2TaVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04048400
_cell_length_b 8.04048400
_cell_length_c 8.04048400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00047517454483432563,
5.650866458984833,
-0.000018717085263621556
],
[
2.825701199598971,
2.8254134514400318,
4.0690875312321255
],
[
0,
0,
4.069154446504
],
[
2.82563904382246,
2.825458658416911,
-0.000042499497257467056
],
[
0.000237587510004... | [
[
5.650870719272141,
0,
-0.00009069773143544184
],
[
0.0004751750200093457,
5.650872109856943,
-0.000043132250395670486
],
[
0,
0,
8.138374
]
] | [
38,
38,
38,
38,
73,
73,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.265007 | 0 | 0.00854 | 225 | 225 | [
"O",
"Sr",
"Ta",
"V"
] |
mp-540997 | mp-540997 | FeTeCl7 | # generated using pymatgen
data_FeTeCl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78946800
_cell_length_b 8.67103656
_cell_length_c 10.33099962
_cell_angle_alpha 85.12470699
_cell_angle_beta 76.94683353
_cell_angle_gamma 83.24230856
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeTeCl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78946800
_cell_length_b 8.67103656
_cell_length_c 10.33099962
_cell_angle_alpha 85.12470699
_cell_angle_beta 76.94683353
_cell_angle_gamma 83.24230856
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.388133442365656,
1.0628682772445504,
2.1310788868682256
],
[
5.434790632835058,
4.7590816704977605,
7.380070059925712
],
[
6.701796929905783,
4.234291532993955,
2.805499325711715
],
[
2.131638738331635,
7.929954840772932,
6.599232074980278
],
[
... | [
[
6.614034301541433,
0,
1.5334360048783662
],
[
0.8765370293910454,
8.595085534890428,
0.7369277501086932
],
[
0,
0,
10.33099962
]
] | [
26,
26,
52,
52,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.156515 | 1.2736 | 0 | 1 | 1 | [
"Cl",
"Fe",
"Te"
] |
mp-10140 | mp-10140 | Sc3TlB | # generated using pymatgen
data_Sc3TlB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69023800
_cell_length_b 4.69023800
_cell_length_c 4.69023800
_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_Sc3TlB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69023800
_cell_length_b 4.69023800
_cell_length_c 4.69023800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.435971238484821e-16,
2.345119,
2.345119
],
[
2.345119,
0,
2.345119
],
[
2.345119,
2.345119,
2.871942476969642e-16
],
[
0,
0,
0
],
[
2.345119,
2.345119,
2.3451190000000004
]
] | [
[
4.690238,
0,
2.871942476969642e-16
],
[
-2.871942476969642e-16,
4.690238,
2.871942476969642e-16
],
[
0,
0,
4.690238
]
] | [
21,
21,
21,
81,
5
] | [
1,
1,
1
] | -0.356612 | 0 | 0.033948 | 221 | 221 | [
"Sc",
"Tl",
"B"
] |
mp-17717 | mp-17717 | Pu3Pd4 | # generated using pymatgen
data_Pu3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97749117
_cell_length_b 7.97749117
_cell_length_c 7.97749155
_cell_angle_alpha 114.37986427
_cell_angle_beta 114.37986427
_cell_angle_gamma 114.37985901
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pu3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.40970635
_cell_length_b 13.40970635
_cell_length_c 5.77084253
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.717388907023997,
1.7439122432000262,
0.7998300928330997
],
[
1.5890919983626466,
4.175554704778246,
4.164148522824906
],
[
3.661027894101102,
0.7853864075007455,
4.525715030489909
],
[
-1.9171083749479294,
4.960941112278992,
2.4931536383017785
],
[... | [
[
5.600560950487896,
0,
-1.391524531650299
],
[
-2.8002804184118286,
6.7048533554790195,
-3.2929829072148227
],
[
0,
0,
7.97749117
]
] | [
94,
94,
94,
94,
94,
94,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.491686 | 0 | 0.0002 | 148 | 148 | [
"Pd",
"Pu"
] |
mp-989455 | mp-989455 | LaWN3 | # generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64439367
_cell_length_b 5.64439367
_cell_length_c 5.64439342
_cell_angle_alpha 60.62105804
_cell_angle_beta 60.62105804
_cell_angle_gamma 60.62105723
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69729597
_cell_length_b 5.69729597
_cell_length_c 13.76063468
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6343186689984228,
1.161117542186449,
2.7956216163906165
],
[
4.902956006995268,
3.4833526265593457,
8.386864849171843
],
[
0,
0,
0
],
[
3.2686373379968456,
2.322235084372897,
5.5912432327812285
],
[
2.360825201237052,
3.2455464649792236,
... | [
[
4.918491766447238,
0,
2.7690465227812284
],
[
1.6187829095464532,
4.644470168745794,
2.7690465227812284
],
[
0,
0,
5.64439342
]
] | [
57,
57,
74,
74,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.188283 | 0 | 0.034093 | 167 | 167 | [
"La",
"N",
"W"
] |
mp-571581 | mp-571581 | SmSnPd | # generated using pymatgen
data_SmSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70870500
_cell_length_b 7.40508900
_cell_length_c 8.01999400
_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_SmSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70870500
_cell_length_b 7.40508900
_cell_length_c 8.01999400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5315287499999997,
3.7780615976220004,
6.373264671968001
],
[
3.53152875,
0.07551709762200001,
5.656726328032001
],
[
1.1771762499999996,
7.329571902378,
2.363267671968001
],
[
1.1771762499999998,
3.6270274023780003,
1.6467293280320006
],
[
3.53... | [
[
4.708705,
0,
2.883250253189569e-16
],
[
-4.534309270625638e-16,
7.405089,
4.534309270625638e-16
],
[
0,
0,
8.019994
]
] | [
62,
62,
62,
62,
50,
50,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.917128 | 0 | 0 | 62 | 62 | [
"Pd",
"Sm",
"Sn"
] |
mp-1224679 | mp-1224679 | GdAlCu4 | # generated using pymatgen
data_GdAlCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18645630
_cell_length_b 5.18645630
_cell_length_c 4.05317200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000385
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdAlCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18645630
_cell_length_b 5.18645630
_cell_length_c 4.05317200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.146427309835074e-15,
2.994401824776942,
2.012093635848998e-7
],
[
0,
0,
0
],
[
5.7321365491753695e-16,
1.4972009123884704,
2.593228250604682
],
[
2.0265860000000004,
0.7522401516122509,
1.302918263179562
],
[
2.0265860000000004,
0.752240151... | [
[
4.053172,
0,
2.481852058096838e-16
],
[
1.7196409647526111e-15,
4.4916027371654135,
-2.593227848185955
],
[
0,
0,
5.1864563
]
] | [
64,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.2445 | 0 | 0.011789 | 187 | 187 | [
"Al",
"Cu",
"Gd"
] |
mp-1185166 | mp-1185166 | LaSm3 | # generated using pymatgen
data_LaSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33569009
_cell_length_b 7.33569009
_cell_length_c 6.00130000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000083
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33569009
_cell_length_b 7.33569009
_cell_length_c 6.00130000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5003250000000008,
4.235262612730998,
6.135299898983704e-8
],
[
4.500975,
2.117631306365499,
3.667845075676501
],
[
1.5003249999999997,
1.0506352434462605,
1.819753652310912
],
[
1.5003250000000008,
4.251617079310058,
3.66784143874487
],
[
1.500... | [
[
6.0013,
0,
3.674736417861505e-16
],
[
2.4322490806256197e-15,
6.352893919096496,
-3.6678449529705013
],
[
0,
0,
7.335690090000001
]
] | [
57,
57,
62,
62,
62,
62,
62,
62
] | [
1,
1,
1
] | 0.034079 | 0 | 0.034079 | 194 | 194 | [
"La",
"Sm"
] |
mp-18865 | mp-18865 | K3(FeO2)2 | # generated using pymatgen
data_K3(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35067869
_cell_length_b 9.10392287
_cell_length_c 6.53552710
_cell_angle_alpha 81.07671824
_cell_angle_beta 60.33142784
_cell_angle_gamma 38.59185392
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K3(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07585000
_cell_length_b 11.57309400
_cell_length_c 17.16419800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.487083378072692,
0,
8.356880094720543
],
[
5.727590951777855,
2.8932734994059395,
6.579436487413252
],
[
2.240507573705164,
2.8932734994059395,
7.326479254818522
],
[
3.487083378681417,
2.8932734994059395,
3.8049186616177786
],
[
0,
0,
... | [
[
5.727590951169128,
0,
2.0274750583902037
],
[
2.8637954768020175,
5.786546998811879,
1.0137375251153853
],
[
0,
0,
9.103922862125813
]
] | [
19,
19,
19,
19,
19,
19,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.573417 | 0 | 0.059871 | 70 | 70 | [
"Fe",
"K",
"O"
] |
mp-1215556 | mp-1215556 | YbEu | # generated using pymatgen
data_YbEu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78858621
_cell_length_b 6.78858621
_cell_length_c 6.78858603
_cell_angle_alpha 33.27556586
_cell_angle_beta 33.27556586
_cell_angle_gamma 33.27557017
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbEu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88741973
_cell_length_b 3.88741973
_cell_length_c 19.22051047
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7103480003398195,
1.6580597344857282,
4.5073397933223065
],
[
0,
0,
0
]
] | [
[
3.72466870114215,
0,
1.1130467783223046
],
[
1.6960272995374885,
3.316119468971455,
1.1130467783223046
],
[
0,
0,
6.78858603
]
] | [
70,
63
] | [
1,
1,
1
] | 0.03263 | 0 | 0.03263 | 166 | 166 | [
"Eu",
"Yb"
] |
mp-27178 | mp-27178 | HgPS3 | # generated using pymatgen
data_HgPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37766500
_cell_length_b 6.39130944
_cell_length_c 7.78219586
_cell_angle_alpha 95.10298167
_cell_angle_beta 106.33659055
_cell_angle_gamma 118.94557475
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HgPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37766500
_cell_length_b 6.39130944
_cell_length_c 7.78219586
_cell_angle_alpha 95.10298167
_cell_angle_beta 106.33659055
_cell_angle_gamma 118.94557475
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.758963727517549,
4.027278648142869,
2.100035140155756
],
[
4.489106976215173,
1.3609833905087392,
3.319771364970363
],
[
1.4131683551511884,
3.0062460979146985,
3.818554645308542
],
[
1.3169748935464358,
2.3820159407369097,
1.6012518598175765
],
[... | [
[
6.120172230600837,
0,
-1.7939071101947714
],
[
-3.390028981903213,
5.388262038651608,
-0.5684822446791098
],
[
0,
0,
7.78219586
]
] | [
80,
80,
15,
15,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.487487 | 1.9798 | 0 | 2 | 2 | [
"Hg",
"P",
"S"
] |
mp-1222738 | mp-1222738 | LaTiNO2 | # generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59143847
_cell_length_b 5.59143847
_cell_length_c 5.59143847
_cell_angle_alpha 119.40306596
_cell_angle_beta 119.18423774
_cell_angle_gamma 91.22795004
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64181200
_cell_length_b 5.66024000
_cell_length_c 7.82230000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2328692227963325,
0.04128444226560073,
0.6857868262689125
],
[
-0.3958515682840853,
2.251531411649798,
3.4731796155934402
],
[
2.7553606695366843,
1.1464079269576997,
3.4449453101070033
],
[
1.3542704053061794,
3.4392237808730983,
0.7047089388328214
... | [
[
4.871191531636738,
0,
-2.745118799569764
],
[
-3.1971562226122443,
4.585631707830798,
-0.11982525670553063
],
[
0,
0,
5.59143847
]
] | [
57,
57,
22,
22,
7,
7,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.045038 | 1.3111 | 0.034371 | 24 | 24 | [
"La",
"N",
"O",
"Ti"
] |
mp-1009238 | mp-1009238 | Hf2Tl | # generated using pymatgen
data_Hf2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96839418
_cell_length_b 5.96839418
_cell_length_c 5.96839418
_cell_angle_alpha 145.50733810
_cell_angle_beta 145.50733810
_cell_angle_gamma 49.57911502
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53902400
_cell_length_b 3.53902400
_cell_length_c 10.83686000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5444724884678673,
2.8027334108907622,
2.2279997232242703
],
[
0.5097056874170884,
0.5614402066909823,
1.6418918293354223
],
[
1.5270890879424777,
1.6820868087908725,
-1.0492513137201527
]
] | [
[
3.3799057014403053,
0,
-1.049251313603111
],
[
-0.32572752555535023,
3.3641736175817454,
-1.0492513138371946
],
[
0,
0,
5.96839418
]
] | [
72,
72,
81
] | [
1,
1,
1
] | 0.030438 | 0 | 0.030438 | 139 | 139 | [
"Hf",
"Tl"
] |
mp-1188445 | mp-1188445 | Zr5SiPb3 | # generated using pymatgen
data_Zr5SiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92223237
_cell_length_b 8.92223237
_cell_length_c 6.08557400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000276
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr5SiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92223237
_cell_length_b 8.92223237
_cell_length_c 6.08557400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.042787000000001,
2.575626558663671,
4.461116309070735
],
[
3.042787000000002,
5.151253117327341,
2.4814146942919295e-7
],
[
6.085574000000002,
5.151253117327341,
2.4814146987328216e-7
],
[
6.085574000000001,
2.575626558663671,
4.461116309070736
],
... | [
[
6.085574,
0,
3.7263393600371776e-16
],
[
2.9582889667874002e-15,
7.726879675991013,
-4.461115812787796
],
[
0,
0,
8.92223237
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
14,
14,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.450093 | 0 | 0 | 193 | 193 | [
"Pb",
"Si",
"Zr"
] |
mp-862335 | mp-862335 | LiAsRh2 | # generated using pymatgen
data_LiAsRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20499998
_cell_length_b 4.20499998
_cell_length_c 4.20499998
_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_LiAsRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94676800
_cell_length_b 5.94676800
_cell_length_c 5.94676800
_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
],
[
2.42775787039537,
1.716684053235579,
4.20499998
],
[
3.6416368055930555,
2.5750260798533673,
6.307499969999999
],
[
1.2138789351976857,
0.85834202661779,
2.10249999
]
] | [
[
3.641636805593057,
0,
2.1024999899999997
],
[
1.2138789351976844,
3.4333681064711556,
2.10249999
],
[
0,
0,
4.204999979999999
]
] | [
3,
33,
45,
45
] | [
1,
1,
1
] | -0.540315 | 0 | 0 | 225 | 225 | [
"Li",
"As",
"Rh"
] |
mp-1221166 | mp-1221166 | Na4H8PdPt | # generated using pymatgen
data_Na4H8PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04755560
_cell_length_b 5.04755560
_cell_length_c 8.57559887
_cell_angle_alpha 78.79360218
_cell_angle_beta 101.20639782
_cell_angle_gamma 116.31708520
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Na4H8PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57590985
_cell_length_b 5.32588400
_cell_length_c 8.57559887
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.22475139
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.404248058514986,
2.8096754726685536,
2.29692442082876
],
[
0.8742195911342153,
0.5577054948545153,
5.606012447192963
],
[
6.164018804600549,
3.932315396011878,
4.931509567336168
],
[
2.6339903372197777,
1.6803454181978388,
8.240597593700373
],
[
... | [
[
4.951316181464438,
0,
0.9809615722645665
],
[
2.086922214270325,
4.4900208908663926,
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],
[
0,
0,
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] | [
11,
11,
11,
11,
1,
1,
1,
1,
1,
1,
1,
1,
46,
78
] | [
1,
1,
1
] | -0.404682 | 2.172 | 0 | 12 | 12 | [
"H",
"Na",
"Pd",
"Pt"
] |
mp-1029395 | mp-1029395 | LiCrN2 | # generated using pymatgen
data_LiCrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33546232
_cell_length_b 5.33546232
_cell_length_c 5.33546232
_cell_angle_alpha 128.75949235
_cell_angle_beta 128.75949235
_cell_angle_gamma 75.39786968
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61415600
_cell_length_b 4.61415600
_cell_length_c 8.44320801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3225239854091567,
3.036733402318254,
0.6725492670880633
],
[
1.6018463027632164,
2.024488934878836,
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],
[
2.881168620117275,
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0.6725492674616104
],
[
0,
0,
0
],
[
0.14029359589790907,
0.506122233719709,... | [
[
4.1604909374713355,
0,
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],
[
-0.9567983319449028,
4.048977869757672,
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],
[
0,
0,
5.33546232
]
] | [
3,
3,
24,
24,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.679199 | 0 | 0 | 122 | 122 | [
"Li",
"Cr",
"N"
] |
mp-12549 | mp-12549 | BaAl9Ni2 | # generated using pymatgen
data_BaAl9Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96263955
_cell_length_b 7.96263955
_cell_length_c 3.96993900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999625
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaAl9Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96263955
_cell_length_b 7.96263955
_cell_length_c 3.96993900
_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
],
[
1.320061465318461e-15,
3.447924196027723,
1.9906596618338934
],
[
1.3200614653184607e-15,
3.447924196027723,
5.971979436833893
],
[
3.969939,
1.4897920638356522e-16,
3.981319775
],
[
1.984969500000002,
5.422777946089738,
-1.4... | [
[
3.969939,
0,
2.430886544580122e-16
],
[
2.6401229306369214e-15,
6.895848392055446,
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],
[
0,
0,
7.96263955
]
] | [
56,
13,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.361069 | 0 | 0.004537 | 191 | 191 | [
"Ba",
"Al",
"Ni"
] |
mp-550635 | mp-550635 | LuBi2IO4 | # generated using pymatgen
data_LuBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90323300
_cell_length_b 3.90323300
_cell_length_c 9.69547100
_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_LuBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90323300
_cell_length_b 3.90323300
_cell_length_c 9.69547100
_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
],
[
1.9516164999999999,
1.9516165,
2.462387856283
],
[
1.9516164999999999,
1.9516165,
7.233083143717
],
[
0,
0,
4.8477355
],
[
1.9516165,
0,
8.363439325723
],
[
-1.1950204499440803e-16,
1.9516165,
8.363439325723
... | [
[
3.903233,
0,
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],
[
-2.3900408998881606e-16,
3.903233,
2.3900408998881606e-16
],
[
0,
0,
9.695471
]
] | [
71,
83,
83,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.334461 | 1.4425 | 0 | 123 | 123 | [
"Bi",
"I",
"Lu",
"O"
] |
mp-1205335 | mp-1205335 | RbAg3S2 | # generated using pymatgen
data_RbAg3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39688428
_cell_length_b 8.39688428
_cell_length_c 8.97511837
_cell_angle_alpha 66.15225315
_cell_angle_beta 66.15225315
_cell_angle_gamma 29.98282636
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbAg3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.22218600
_cell_length_b 4.34411600
_cell_length_c 8.97511837
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.74328202
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.172058000016077,
5.38433129843208,
6.094163646706675
],
[
-5.278457121878859e-16,
1.9821005504396025,
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],
[
-9.66884510437343e-16,
5.916924321105506,
0.3818313888750301
],
[
2.172058000016078,
1.4495075277661797,
5.198362611981202
... | [
[
4.344116000032157,
0,
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],
[
-2.1720580000160803,
7.366431848871682,
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],
[
0,
0,
8.97511837
]
] | [
37,
37,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.542325 | 0.2748 | 0.013718 | 12 | 12 | [
"Ag",
"Rb",
"S"
] |
mp-1239210 | mp-1239210 | HfCrCuS4 | # generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16223143
_cell_length_b 7.16223143
_cell_length_c 7.16223143
_cell_angle_alpha 119.51857254
_cell_angle_beta 119.27525909
_cell_angle_gamma 91.04791233
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21428600
_cell_length_b 7.24054600
_cell_length_c 10.03587601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.1300984989589553,
4.326244373165791,
-1.7881523461456301
],
[
0.07025878737028989,
4.481555239672167,
3.460596100487394
],
[
2.0772753890259885,
1.467966602139659,
3.566181472993817
],
[
-3.0599765432107633,
4.403899806418979,
5.281743209214489
],
... | [
[
6.232545356808543,
0,
-3.5288719752942606
],
[
-4.098973832589046,
5.871866408558639,
-0.13098647514456327
],
[
0,
0,
7.16223143
]
] | [
72,
72,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.286588 | 0.2854 | 0.001665 | 24 | 24 | [
"Cr",
"Cu",
"Hf",
"S"
] |
mp-569577 | mp-569577 | Tb(SiAu)2 | # generated using pymatgen
data_Tb(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97363694
_cell_length_b 5.97363694
_cell_length_c 5.97363694
_cell_angle_alpha 138.14470299
_cell_angle_beta 138.14470299
_cell_angle_gamma 60.68145142
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26743200
_cell_length_b 4.26743200
_cell_length_c 10.31093601
_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
],
[
1.321732703508409,
1.5314907001082991,
3.4562703272377773
],
[
2.081277853901096,
2.411575100722026,
-0.531190921919981
],
[
0.5592984262869611,
2.9572993506227445,
1.4625397026248483
],
[
2.843712131122544,
0.9857664502075814,
... | [
[
3.9859189835403352,
0,
-1.5242787672730034
],
[
-0.5829084261308303,
3.943065800830326,
-1.5242787674092004
],
[
0,
0,
5.97363694
]
] | [
65,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.537726 | 0 | 0 | 139 | 139 | [
"Au",
"Si",
"Tb"
] |
mp-1087218 | mp-1087218 | Pr(NiAs)2 | # generated using pymatgen
data_Pr(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22488200
_cell_length_b 4.22488200
_cell_length_c 9.53731500
_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_Pr(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22488200
_cell_length_b 4.22488200
_cell_length_c 9.53731500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.293497054518817e-16,
2.112441,
2.364309925815
],
[
2.112441,
0,
7.173005074184999
],
[
0,
0,
0
],
[
2.112441,
2.112441,
2.586994109037634e-16
],
[
-1.293497054518817e-16,
2.112441,
5.91605371839
],
[
2.112441,
0,
3.6212... | [
[
4.224882,
0,
2.586994109037634e-16
],
[
-2.586994109037634e-16,
4.224882,
2.586994109037634e-16
],
[
0,
0,
9.537315
]
] | [
59,
59,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.825368 | 0 | 0 | 129 | 129 | [
"As",
"Ni",
"Pr"
] |
mp-5105 | mp-5105 | La(SiRu)2 | # generated using pymatgen
data_La(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82757063
_cell_length_b 5.82757063
_cell_length_c 5.82757063
_cell_angle_alpha 137.25191274
_cell_angle_beta 137.25191274
_cell_angle_gamma 62.05068281
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24777400
_cell_length_b 4.24777400
_cell_length_c 9.98774999
_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
],
[
2.141055748651558,
2.498491373302898,
-0.35694639805392586
],
[
1.2086670946611517,
1.4104463702581636,
3.0882724565082027
],
[
0.5344839188983195,
2.931703307670797,
1.3656630291530387
],
[
2.81523892441439,
0.9772344358902654,
... | [
[
3.955616427172425,
0,
-1.5481222856246633
],
[
-0.6058935838597155,
3.908937743561063,
-1.548122285921061
],
[
0,
0,
5.82757063
]
] | [
57,
14,
14,
44,
44
] | [
1,
1,
1
] | -0.86468 | 0 | 0 | 139 | 139 | [
"La",
"Ru",
"Si"
] |
mp-30512 | mp-30512 | CeTlPd | # generated using pymatgen
data_CeTlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90176096
_cell_length_b 7.90176096
_cell_length_c 3.96655900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000802
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeTlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90176096
_cell_length_b 7.90176096
_cell_length_c 3.96655900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9832795000000012,
2.7942738312527036,
1.6132752701694697
],
[
1.9832795000000016,
4.0488513417132435,
-2.337605034220527
],
[
1.9832795,
4.719940215266479e-16,
4.6752112019203205
],
[
1.9359844642435865e-15,
5.056679444686976,
2.9194761823434265
],
... | [
[
3.966559,
0,
2.428816891489563e-16
],
[
2.6199374840056497e-15,
6.843125172965949,
-3.9508795221307382
],
[
0,
0,
7.90176096
]
] | [
58,
58,
58,
81,
81,
81,
46,
46,
46
] | [
1,
1,
1
] | -0.580563 | 0 | 0 | 189 | 189 | [
"Ce",
"Pd",
"Tl"
] |
mp-1226831 | mp-1226831 | Ce3ZrO8 | # generated using pymatgen
data_Ce3ZrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80467800
_cell_length_b 3.80467800
_cell_length_c 10.85243900
_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_Ce3ZrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80467800
_cell_length_b 3.80467800
_cell_length_c 10.85243900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9023389999999998,
1.902339,
2.76672079866
],
[
1.9023389999999998,
1.902339,
8.08571820134
],
[
0,
0,
0
],
[
0,
0,
5.4262195
],
[
-1.1648466836215885e-16,
1.902339,
4.036857701903
],
[
-1.1648466836215885e-16,
1.902339,
... | [
[
3.804678,
0,
2.329693367243177e-16
],
[
-2.329693367243177e-16,
3.804678,
2.329693367243177e-16
],
[
0,
0,
10.852439
]
] | [
58,
58,
58,
40,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.855291 | 2.0639 | 0.04446 | 115 | 115 | [
"Ce",
"O",
"Zr"
] |
mp-19128 | mp-19128 | CoO | # generated using pymatgen
data_CoO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26946857
_cell_length_b 5.28898000
_cell_length_c 5.64627151
_cell_angle_alpha 90.00064051
_cell_angle_beta 90.00000310
_cell_angle_gamma 90.00002284
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO... | # generated using pymatgen
data_CoO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26227707
_cell_length_b 3.26227707
_cell_length_c 5.28898000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | [
[
0.0000021051066924292883,
5.280803236589608,
1.8845642595928103
],
[
0.000004320392149215481,
2.6363132367550604,
3.7617675245609616
],
[
1.6347298512960522,
5.281120575389589,
4.707310336958871
],
[
1.6347353360564036,
2.636646442495039,
0.9390382163871... | [
[
3.269468569999995,
0,
-1.7689527204672708e-7
],
[
0.000002108366226615636,
5.288979999669097,
0.00005912555180352803
],
[
0,
0,
5.64627151
]
] | [
27,
27,
27,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.283968 | 0.7067 | 0.000413 | 186 | 186 | [
"Co",
"O"
] |
mp-1077723 | mp-1077723 | Zr | # generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87197829
_cell_length_b 5.87197829
_cell_length_c 5.87197829
_cell_angle_alpha 124.15010547
_cell_angle_beta 116.26323519
_cell_angle_gamma 89.77890780
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49986600
_cell_length_b 6.20045400
_cell_length_c 8.32023800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr
_... | [
[
3.7310870442610957,
3.7288003646480634,
4.704572803859833
],
[
2.8635195229088284,
1.2429334548826876,
6.341398925096962
],
[
3.9055002522986695,
0.8805288615756323,
3.407303110227666
],
[
5.574326595433938,
3.3663957713410078,
8.067146772531888
],
[... | [
[
4.859471524465389,
0,
2.5756673913181056
],
[
1.7351350427045351,
4.971733819530751,
2.598326047582216
],
[
0,
0,
5.871978290056473
]
] | [
40,
40,
40,
40,
40,
40
] | [
1,
1,
1
] | 0.015748 | 0 | 0.015748 | 72 | 72 | [
"Zr"
] |
mp-1189942 | mp-1189942 | Li2H2SeO5 | # generated using pymatgen
data_Li2H2SeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10690800
_cell_length_b 5.69579528
_cell_length_c 8.57459286
_cell_angle_alpha 106.77955194
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2H2SeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69579528
_cell_length_b 5.10690800
_cell_length_c 8.57459286
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.77955194
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.03237779671999977,
3.7523004594582146,
-1.0590042349554147
],
[
2.58583179672,
1.7009825979989954,
7.989277245619399
],
[
5.084269076836,
2.4516161042918654,
4.460161079997476
],
[
2.530815076836,
3.001666953165344,
2.470111930666509
],
[
4.521... | [
[
5.106908,
0,
3.1270792678700053e-16
],
[
-3.339172820579732e-16,
5.4532830574572095,
-1.6443198493360152
],
[
0,
0,
8.57459286
]
] | [
3,
3,
3,
3,
1,
1,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.662919 | 4.0085 | 0.017278 | 4 | 4 | [
"H",
"Li",
"O",
"Se"
] |
mp-1112487 | mp-1112487 | Cs2TlRhF6 | # generated using pymatgen
data_Cs2TlRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64626210
_cell_length_b 6.64626210
_cell_length_c 6.64626210
_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_Cs2TlRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.39923400
_cell_length_b 9.39923400
_cell_length_c 9.39923400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9186106062699044,
1.356662570149884,
3.3231310500000015
],
[
5.755831818809712,
4.069987710449647,
9.96939315
],
[
3.837221212539808,
2.713325140299766,
6.6462620999999995
],
[
0,
0,
0
],
[
2.7473736437542517,
4.2546023529956445,
4.7585... | [
[
5.755831818809712,
0,
3.3231310499999993
],
[
1.9186106062699027,
5.426650280599529,
3.323131049999999
],
[
0,
0,
6.6462621
]
] | [
55,
55,
81,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.427553 | 1.9553 | 0 | 225 | 225 | [
"Cs",
"F",
"Rh",
"Tl"
] |
mp-753819 | mp-753819 | MnTlO3 | # generated using pymatgen
data_MnTlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56705147
_cell_length_b 7.93363627
_cell_length_c 5.48905504
_cell_angle_alpha 90.01328592
_cell_angle_beta 89.99774487
_cell_angle_gamma 89.28677625
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnTlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56705147
_cell_length_b 5.48905504
_cell_length_c 7.93363627
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.71322375
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.746898722160582,
0.00010019916267473446,
3.9684693523477654
],
[
2.7433473353951503,
0.0008516928827414231,
7.93341290415629
],
[
0.00205521639003848,
2.7830150434532688,
3.932086267588799
],
[
5.487306179665937,
2.78268104624435,
7.898744509009605
]... | [
[
5.489054892427448,
0,
0.0012728188027676301
],
[
0.0002351849556279547,
5.5666201486422935,
-0.0692974389630667
],
[
0,
0,
7.93363627
]
] | [
25,
25,
25,
25,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.496991 | 0 | 0.061953 | 14 | 14 | [
"Mn",
"O",
"Tl"
] |
mp-14 | mp-14 | Se | # generated using pymatgen
data_Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51946568
_cell_length_b 4.51946568
_cell_length_c 5.04995800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999534
_symmetry_Int_Tables_number 1
_chemical_formula_structural Se
... | # generated using pymatgen
data_Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51946568
_cell_length_b 4.51946568
_cell_length_c 5.04995800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Se
... | [
[
1.7643791881520219,
3.055994110694263,
3.3666386666666677
],
[
-0.49535381101423637,
0.8579778878229625,
1.6833193333333332
],
[
0.9907076220284727,
4.1594523031446693e-17,
5.049958
]
] | [
[
4.519465998332517,
0,
1.2802605205075167e-15
],
[
-2.259732999166259,
3.9139719985172254,
2.767374589434158e-16
],
[
0,
0,
5.049958
]
] | [
34,
34,
34
] | [
1,
1,
1
] | 0.0071 | 1.0119 | 0.0071 | 152 | 152 | [
"Se"
] |
mp-21449 | mp-21449 | NbCoP | # generated using pymatgen
data_NbCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60489500
_cell_length_b 6.14123200
_cell_length_c 6.96272000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60489500
_cell_length_b 6.14123200
_cell_length_c 6.96272000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0.90122375,
0.15859117516799998,
5.7571598456
],
[
0.9012237499999998,
3.2292071751679994,
4.6869201544
],
[
2.7036712499999997,
5.982640824832,
1.2055601544000005
],
[
2.70367125,
2.9120248248319998,
2.2757998456000004
],
[
0.90122375,
0.900... | [
[
3.604895,
0,
2.2073615615061488e-16
],
[
-3.7604200558106486e-16,
6.141232,
3.7604200558106486e-16
],
[
0,
0,
6.96272
]
] | [
41,
41,
41,
41,
27,
27,
27,
27,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.882817 | 0 | 0 | 62 | 62 | [
"Nb",
"Co",
"P"
] |
mp-6560 | mp-6560 | KSO2F | # generated using pymatgen
data_KSO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81599700
_cell_length_b 4.70904400
_cell_length_c 7.15126178
_cell_angle_alpha 71.65419885
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KSO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70904400
_cell_length_b 5.81599700
_cell_length_c 7.15126178
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.34580115
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7703195922093795,
4.3619977500000005,
3.831707079358243
],
[
0.6993833604008238,
1.45399925,
1.8373769416116164
],
[
2.684293517298916,
4.3619977500000005,
0.4301468013665526
],
[
1.7854094353112882,
1.45399925,
5.238937219603307
],
[
2.9743906... | [
[
4.469702952610205,
0,
-1.4821777590301415
],
[
-3.5612710549503044e-16,
5.815997,
3.5612710549503044e-16
],
[
0,
0,
7.15126178
]
] | [
19,
19,
16,
16,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.286057 | 3.9978 | 0.005138 | 11 | 11 | [
"K",
"S",
"O",
"F"
] |
mp-1220412 | mp-1220412 | NbCuSe2 | # generated using pymatgen
data_NbCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57668469
_cell_length_b 3.57668469
_cell_length_c 13.92232600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001273
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NbCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57668469
_cell_length_b 3.57668469
_cell_length_c 13.92232600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7883420008980944,
1.03250000051139,
10.485558059922
],
[
-5.494357560182763e-16,
2.06500000102278,
3.5243950599220004
],
[
1.7883420008980944,
1.03250000051139,
7.5011543362360005
],
[
-5.494357560182763e-16,
2.06500000102278,
0.5399913362360003
],
... | [
[
3.576684001796189,
0,
1.0131921168385772e-15
],
[
-1.788342000898096,
3.0975000015341707,
2.1900877285839214e-16
],
[
0,
0,
13.922326
]
] | [
41,
41,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.809703 | 0 | 0.065574 | 186 | 186 | [
"Cu",
"Nb",
"Se"
] |
mp-1216940 | mp-1216940 | U2Ga10CoNi | # generated using pymatgen
data_U2Ga10CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24827100
_cell_length_b 4.24827100
_cell_length_c 13.61759300
_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_U2Ga10CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24827100
_cell_length_b 4.24827100
_cell_length_c 13.61759300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
10.229059245844999
],
[
0,
0,
3.388533754155
],
[
2.1241355,
0,
1.3086370697070002
],
[
2.1241355,
0,
8.138935749054001
],
[
-1.3006578705151313e-16,
2.1241355,
1.3086370697070002
],
[
-1.3006578705151313e-16,
2.1241355,... | [
[
4.248271,
0,
2.6013157410302626e-16
],
[
-2.6013157410302626e-16,
4.248271,
2.6013157410302626e-16
],
[
0,
0,
13.617593
]
] | [
92,
92,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
27,
28
] | [
1,
1,
1
] | -0.327511 | 0 | 0 | 123 | 123 | [
"Co",
"Ga",
"Ni",
"U"
] |
mp-1029337 | mp-1029337 | Zr2SeN2 | # generated using pymatgen
data_Zr2SeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67699605
_cell_length_b 3.67699605
_cell_length_c 6.70693300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000085
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2SeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67699605
_cell_length_b 3.67699605
_cell_length_c 6.70693300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3399815408446597e-16,
2.1229146683682467,
2.0412215238850004
],
[
1.8384980013794452,
1.0614573341841231,
4.665711476115002
],
[
0,
0,
0
],
[
2.3399815408446597e-16,
2.1229146683682467,
4.237420148601001
],
[
1.8384980013794452,
1.061457334... | [
[
3.6769960027588904,
0,
1.0416081940063316e-15
],
[
-1.8384980013794454,
3.1843720025523696,
2.2515107215549806e-16
],
[
0,
0,
6.706933
]
] | [
40,
40,
34,
7,
7
] | [
1,
1,
1
] | -1.794342 | 0.5074 | 0.014034 | 164 | 164 | [
"Zr",
"Se",
"N"
] |
mp-30856 | mp-30856 | ZnPt3 | # generated using pymatgen
data_ZnPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93624200
_cell_length_b 3.93624200
_cell_length_c 3.93624200
_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_ZnPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93624200
_cell_length_b 3.93624200
_cell_length_c 3.93624200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
1.9681209999999998,
1.968121,
2.410253082984688e-16
],
[
1.968121,
0,
1.9681210000000002
],
[
-1.205126541492344e-16,
1.968121,
1.9681210000000002
]
] | [
[
3.936242,
0,
2.410253082984688e-16
],
[
-2.410253082984688e-16,
3.936242,
2.410253082984688e-16
],
[
0,
0,
3.936242
]
] | [
30,
78,
78,
78
] | [
1,
1,
1
] | -0.312689 | 0 | 0 | 221 | 221 | [
"Zn",
"Pt"
] |
mp-1029574 | mp-1029574 | Na5OsN4 | # generated using pymatgen
data_Na5OsN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75477400
_cell_length_b 7.30470500
_cell_length_c 7.74286600
_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_Na5OsN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75477400
_cell_length_b 7.30470500
_cell_length_c 7.74286600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.386236949834,
1.73469212458,
2.4038888926900004
],
[
4.386236949834,
1.73469212458,
5.338977107310001
],
[
4.386236949834,
5.57001287542,
2.403888892690001
],
[
4.386236949834,
5.57001287542,
5.338977107310001
],
[
1.3685370501659997,
1.917... | [
[
5.754774,
0,
3.5237827794582053e-16
],
[
-4.472841798482834e-16,
7.304705,
4.472841798482834e-16
],
[
0,
0,
7.742866
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
76,
76,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.180607 | 0 | 0.017569 | 59 | 59 | [
"Na",
"Os",
"N"
] |
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