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-1095594 | mp-1095594 | TlAgS | # generated using pymatgen
data_TlAgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46632100
_cell_length_b 7.32789800
_cell_length_c 8.66714100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TlAgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46632100
_cell_length_b 7.32789800
_cell_length_c 8.66714100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.11658025,
1.3762745070740001,
0.05041675919700016
],
[
1.1165802499999997,
2.287674492926,
4.383987259197
],
[
3.349740749999999,
5.951623492926,
8.616724240803002
],
[
3.349740749999999,
5.040223507074,
4.283153740803001
],
[
1.116580249999999... | [
[
4.466321,
0,
2.7348328583073025e-16
],
[
-4.487043415089146e-16,
7.327898,
4.487043415089146e-16
],
[
0,
0,
8.667141
]
] | [
81,
81,
81,
81,
47,
47,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.352341 | 0.7745 | 0.014658 | 62 | 62 | [
"Ag",
"S",
"Tl"
] |
mp-1226967 | mp-1226967 | Cd2SnGeAs4 | # generated using pymatgen
data_Cd2SnGeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33794342
_cell_length_b 7.33794342
_cell_length_c 7.33794342
_cell_angle_alpha 130.45782302
_cell_angle_beta 130.45782302
_cell_angle_gamma 72.67591258
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cd2SnGeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14910800
_cell_length_b 6.14910800
_cell_length_c 11.82195399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.5041520831471535,
4.091454239838443,
1.092532577817817
],
[
0,
0,
0
],
[
2.1972089010062708,
2.727636159892295,
4.761504287714345
],
[
3.8902657188653875,
1.3638180799461475,
1.0925325776108736
],
[
-0.12243558275406098,
3.291318538150998,
... | [
[
5.583322536724505,
0,
-2.5764391324925975
],
[
-1.188904734711964,
5.455272319784591,
-2.5764391320787112
],
[
0,
0,
7.33794342
]
] | [
48,
48,
50,
32,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.108562 | 0.3532 | 0.002909 | 82 | 82 | [
"As",
"Cd",
"Ge",
"Sn"
] |
mp-1018047 | mp-1018047 | LaSn | # generated using pymatgen
data_LaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47126452
_cell_length_b 6.47126452
_cell_length_c 4.44934200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.10283324
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83758600
_cell_length_b 12.00444999
_cell_length_c 4.44934200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
3.3370064999999998,
0.61290473797038,
1.5209206164094307
],
[
1.1123355000000006,
3.8740513296619996,
3.1421781102902098
],
[
3.3370065,
1.8567113946984142,
4.607421780210805
],
[
1.1123355000000004,
2.6302446729339657,
0.05567694648883547
]
] | [
[
4.449342,
0,
2.724436219305941e-16
],
[
7.215575680463644e-16,
4.48695606763238,
-1.8081657933003599
],
[
0,
0,
6.47126452
]
] | [
57,
57,
50,
50
] | [
1,
1,
1
] | -0.801965 | 0 | 0 | 63 | 63 | [
"La",
"Sn"
] |
mp-1080144 | mp-1080144 | Sm(NiSn)2 | # generated using pymatgen
data_Sm(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44564100
_cell_length_b 4.44564100
_cell_length_c 10.06191100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44564100
_cell_length_b 4.44564100
_cell_length_c 10.06191100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3610850052020597e-16,
2.2228205,
2.4052495149950004
],
[
2.2228205,
0,
7.656661485005001
],
[
0,
0,
0
],
[
2.2228205,
2.2228205,
2.7221700104041195e-16
],
[
-1.3610850052020597e-16,
2.2228205,
6.310277174095
],
[
2.2228205,
... | [
[
4.445641,
0,
2.7221700104041195e-16
],
[
-2.7221700104041195e-16,
4.445641,
2.7221700104041195e-16
],
[
0,
0,
10.061911
]
] | [
62,
62,
28,
28,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.518767 | 0 | 0 | 129 | 129 | [
"Ni",
"Sm",
"Sn"
] |
mp-22780 | mp-22780 | BaIn2Ir | # generated using pymatgen
data_BaIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31947421
_cell_length_b 6.31947421
_cell_length_c 8.18888700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.62204243
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46527600
_cell_length_b 11.82388800
_cell_length_c 8.18888700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.232637999665945,
5.275121215767799,
6.141665250000001
],
[
-1.1231407088877237e-15,
0.6368227837388594,
2.04722175
],
[
-9.318677526022864e-16,
3.96185379960539,
3.6397719270990003
],
[
2.232637999665946,
1.950090199901268,
4.549115072901
],
[
... | [
[
4.465275999331893,
0,
1.2649097431474396e-15
],
[
-2.232637999665948,
5.911943999506658,
3.869561931785375e-16
],
[
0,
0,
8.188887
]
] | [
56,
56,
49,
49,
49,
49,
77,
77
] | [
1,
1,
1
] | -0.368409 | 0 | 0 | 63 | 63 | [
"Ba",
"In",
"Ir"
] |
mp-1104959 | mp-1104959 | Er(GaFe)6 | # generated using pymatgen
data_Er(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02610300
_cell_length_b 6.56160086
_cell_length_c 6.56160086
_cell_angle_alpha 80.61384575
_cell_angle_beta 67.48076443
_cell_angle_gamma 67.48076443
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02610300
_cell_length_b 8.48916200
_cell_length_c 8.65395000
_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
],
[
1.5174492698608721,
4.03898507151628,
2.9016301378670804
],
[
0.7593587259572715,
2.021180291811827,
4.730086120232401
],
[
3.088740309928868,
3.9805711375791604,
5.673398971011799
],
[
3.8309353804780275,
2.0795942257489464,
... | [
[
4.642867694588752,
0,
1.9249651781663812
],
[
2.2768079958181437,
6.060165363328107,
1.0701153980994809
],
[
0,
0,
6.56160086
]
] | [
68,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.323464 | 0 | 0 | 71 | 71 | [
"Er",
"Fe",
"Ga"
] |
mp-1206304 | mp-1206304 | PrTiGe3 | # generated using pymatgen
data_PrTiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93402000
_cell_length_b 6.29807753
_cell_length_c 6.29807753
_cell_angle_alpha 119.99999506
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrTiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29807753
_cell_length_b 6.29807753
_cell_length_c 5.93402000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4835049999999996,
1.8180984691639126,
3.149038608244891
],
[
4.450515,
3.636196938327825,
-3.1351021740536694e-7
],
[
0,
0,
0
],
[
2.9670099999999997,
5.454295407491737,
3.149038294734673
],
[
4.450515,
1.0739398571443082,
1.86011821165... | [
[
5.93402,
0,
3.6335392995381886e-16
],
[
-3.3397927061944325e-16,
5.454295407491737,
-3.1490392352653265
],
[
0,
0,
6.29807753
]
] | [
59,
59,
22,
22,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.655013 | 0 | 0 | 194 | 194 | [
"Ge",
"Pr",
"Ti"
] |
mp-607475 | mp-607475 | Zr4In5Co2 | # generated using pymatgen
data_Zr4In5Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30616300
_cell_length_b 7.54971400
_cell_length_c 9.10430468
_cell_angle_alpha 85.10212667
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr4In5Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54971400
_cell_length_b 3.30616300
_cell_length_c 9.10430468
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.89787333
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6530815,
1.5092433658804083,
3.8760346415922045
],
[
1.6530814999999996,
6.156899036598944,
0.9140462013740893
],
[
1.6530814999999996,
6.012902596442203,
4.583675899969022
],
[
1.6530815,
1.3652469257236672,
7.545664340187139
],
[
3.306163,
... | [
[
3.306163,
0,
2.0244409677047055e-16
],
[
-4.605985987738787e-16,
7.522145962322612,
-0.6445941384387727
],
[
0,
0,
9.10430468
]
] | [
40,
40,
40,
40,
49,
49,
49,
49,
49,
27,
27
] | [
1,
1,
1
] | -0.344744 | 0 | 0 | 10 | 10 | [
"Zr",
"In",
"Co"
] |
mp-21312 | mp-21312 | Ca(Ni2B)6 | # generated using pymatgen
data_Ca(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02046974
_cell_length_b 6.02046974
_cell_length_c 6.02047069
_cell_angle_alpha 104.35243229
_cell_angle_beta 104.35243229
_cell_angle_gamma 104.35242638
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ca(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51114457
_cell_length_b 9.51114457
_cell_length_c 7.40465484
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-0.19931334369609655,
2.753338639214126,
4.292946973364117
],
[
2.125723896573818,
2.99359496887195,
3.274256270751487
],
[
1.6071955756372385,
4.478966097955188,
1.247737718714344
],
[
0.21123981330467123,
2.5130823095563017,
... | [
[
5.83256662246958,
0,
-1.4923881816435933
],
[
-1.9223263918461457,
5.506677278428252,
-1.4923881816435933
],
[
0,
0,
6.02047069
]
] | [
20,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.353918 | 0 | 0 | 166 | 166 | [
"B",
"Ca",
"Ni"
] |
mp-22027 | mp-22027 | MnSnAu | # generated using pymatgen
data_MnSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51346541
_cell_length_b 4.51346541
_cell_length_c 4.51346541
_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_MnSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38300400
_cell_length_b 6.38300400
_cell_length_c 6.38300400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.605850469441565,
1.8426145377002794,
4.51346541
],
[
0,
0,
0
],
[
1.3029252347207823,
0.921307268850139,
2.2567327049999997
]
] | [
[
3.9087757041623474,
0,
2.2567327049999997
],
[
1.3029252347207818,
3.685229075400558,
2.2567327049999997
],
[
0,
0,
4.51346541
]
] | [
25,
50,
79
] | [
1,
1,
1
] | -0.045423 | 0.0116 | 0.077437 | 216 | 216 | [
"Mn",
"Sn",
"Au"
] |
mp-574040 | mp-574040 | K2SnBr6 | # generated using pymatgen
data_K2SnBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68056100
_cell_length_b 7.64554600
_cell_length_c 13.28726664
_cell_angle_alpha 55.03440432
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2SnBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64554600
_cell_length_b 7.68056100
_cell_length_c 13.28726664
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.96559568
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
7.594611533646958,
4.131550414803001,
8.179260090815552
],
[
3.7718538461400573,
7.389291085196999,
2.723985295582402
],
[
3.8736615288737415,
0.2912699148029999,
8.186564294883897
],
[
0.05090384136684037,
3.549010585197,
2.731289499650749
],
[
... | [
[
7.6455153750138,
0,
0.021639975591592746
],
[
-4.702987222152997e-16,
7.680561,
4.702987222152997e-16
],
[
0,
0,
10.888909614874706
]
] | [
19,
19,
19,
19,
50,
50,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.548941 | 1.8009 | 0 | 14 | 14 | [
"Br",
"K",
"Sn"
] |
mp-1289241 | mp-1289241 | MgV2O4 | # generated using pymatgen
data_MgV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06206423
_cell_length_b 6.04702095
_cell_length_c 6.03484040
_cell_angle_alpha 59.97037800
_cell_angle_beta 120.13525485
_cell_angle_gamma 89.91755606
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04702095
_cell_length_b 6.06206423
_cell_length_c 8.50703753
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7419763879588421,
0.6173114604350906,
3.027560611395883
],
[
0.8636864203178607,
3.086611626018561,
-1.4858750723711294
],
[
0.8634759455683946,
3.0864239618332756,
1.5322146418342997
],
[
3.4593976074746875,
4.915571960219904,
-5.960046595361339
],
... | [
[
5.23062372593755,
0,
-3.0018187944987402
],
[
-1.756534421305163,
4.938531191730258,
-2.990785038840073
],
[
0,
0,
6.036128898525369
]
] | [
12,
12,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.657152 | 1.3309 | 0.048824 | 74 | 74 | [
"Mg",
"O",
"V"
] |
mp-1183050 | mp-1183050 | BaYb3 | # generated using pymatgen
data_BaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09419605
_cell_length_b 7.09419605
_cell_length_c 7.09419605
_cell_angle_alpha 132.60676209
_cell_angle_beta 132.60676209
_cell_angle_gamma 69.27238388
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70222600
_cell_length_b 5.70222600
_cell_length_c 11.67389000
_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
],
[
3.6646327598142663,
1.280914458316768,
1.2554090786987264
],
[
0.5509977013656688,
3.842743374950304,
1.255409078438186
],
[
2.107815230589967,
2.561828916633536,
-2.2916889464315435
]
] | [
[
5.221450289038565,
0,
-2.2916889461710026
],
[
-1.0058198278586297,
5.123657833267072,
-2.2916889466920844
],
[
0,
0,
7.09419605
]
] | [
56,
70,
70,
70
] | [
1,
1,
1
] | 0.040833 | 0 | 0.040833 | 139 | 139 | [
"Ba",
"Yb"
] |
mp-1001581 | mp-1001581 | LiC6 | # generated using pymatgen
data_LiC6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32329363
_cell_length_b 4.32329363
_cell_length_c 3.74536800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999427
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiC6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32329363
_cell_length_b 4.32329363
_cell_length_c 3.74536800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
1.8726840000000013,
3.7440823277800277,
-0.7196125991492994
],
[
1.8726840000000005,
1.2488386604310282,
3.6022762099636894
],
[
1.872684000000001,
2.4952436673489995,
1.4406292703140113
],
[
1.8726840000000013,
3.744082327780027... | [
[
3.745368,
0,
2.293376466414462e-16
],
[
1.4334476406344164e-15,
3.7440823277800277,
-2.1616471894358
],
[
0,
0,
4.32329363
]
] | [
3,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.003441 | 0 | 0.002407 | 191 | 191 | [
"Li",
"C"
] |
mvc-16037 | mvc-16037 | Ca(TiS2)4 | # generated using pymatgen
data_Ca(TiS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86384799
_cell_length_b 6.86384799
_cell_length_c 9.10427602
_cell_angle_alpha 55.86427524
_cell_angle_beta 55.86427524
_cell_angle_gamma 60.22129625
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca(TiS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.87525601
_cell_length_b 6.88679400
_cell_length_c 9.10427602
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.44295732
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.3480659315072585,
0,
3.1146504636828443
],
[
2.159680697613529,
4.142246760167517,
5.415825432918019
],
[
0.6915146679987818,
1.3263184674898882,
6.99401750386301
],
[
4.098540339618981,
1.3732606314040998,
-1.4742763600334141
],
[
-1.247344974... | [
[
6.696131863014517,
0,
-1.5080541445680187
],
[
-3.844936497402206,
5.468565227657405,
-1.5568130625183656
],
[
0,
0,
7.737355071933707
]
] | [
20,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.788714 | 0 | 0.002416 | 12 | 12 | [
"Ca",
"S",
"Ti"
] |
mp-676512 | mp-676512 | Na3AlF6 | # generated using pymatgen
data_Na3AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63055196
_cell_length_b 5.63055196
_cell_length_c 5.63055270
_cell_angle_alpha 59.57699796
_cell_angle_beta 59.57699796
_cell_angle_gamma 59.57700069
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59451407
_cell_length_b 5.59451407
_cell_length_c 13.83590617
_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
],
[
1.6297632974428462,
1.1487580455146678,
2.783500238081316
],
[
4.857657229837519,
3.4239774781307086,
8.405760180304696
],
[
3.2437102636401822,
2.286367761822687,
5.5946302091930065
],
[
2.717776456505594,
3.7294545020523135,
... | [
[
4.8552837758920635,
0,
2.779353859193007
],
[
1.6321367513883014,
4.572735523645375,
2.7793538591930074
],
[
0,
0,
5.6305527
]
] | [
11,
11,
11,
13,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.382048 | 6.5608 | 0.01282 | 148 | 148 | [
"Na",
"Al",
"F"
] |
mp-30987 | mp-30987 | V3O5 | # generated using pymatgen
data_V3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71623217
_cell_length_b 5.71623217
_cell_length_c 7.08837846
_cell_angle_alpha 70.11437726
_cell_angle_beta 70.11437726
_cell_angle_gamma 54.13422144
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | # generated using pymatgen
data_V3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.18031400
_cell_length_b 5.20215800
_cell_length_c 7.08837846
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.45640165
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.010128601620938586,
3.4800435050731333,
4.078838340659395
],
[
-0.01012860162093538,
3.4800435050731333,
0.5346491106593954
],
[
2.590950397078897,
1.2241292400924881,
1.0652003734354485
],
[
2.611207600320772,
1.2241292400924881,
4.609389603435449
]... | [
[
5.202157997399668,
0,
3.1854030700871546e-16
],
[
-2.6010789986998324,
4.7041727451656214,
-1.9443397459051575
],
[
0,
0,
7.08837846
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.493302 | 0 | 0.029043 | 15 | 15 | [
"O",
"V"
] |
mp-1105136 | mp-1105136 | YTl(PSe3)2 | # generated using pymatgen
data_YTl(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66290600
_cell_length_b 6.87121400
_cell_length_c 10.36290158
_cell_angle_alpha 88.87302039
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_YTl(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87121400
_cell_length_b 7.66290600
_cell_length_c 10.36290158
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.12697961
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.9547226837625582,
3.8157670314179994,
5.122561761681148
],
[
4.915162159095291,
7.6472200314180006,
5.105195156315608
],
[
5.607976305727822,
1.6876937432519998,
-0.030671082929976074
],
[
1.2619085371300298,
5.519146743252,
10.258428000926731
],
[... | [
[
6.869884842857852,
0,
-0.13514466200324615
],
[
-4.692176652533524e-16,
7.662906,
4.692176652533524e-16
],
[
0,
0,
10.36290158
]
] | [
39,
39,
81,
81,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.912656 | 1.5071 | 0 | 4 | 4 | [
"P",
"Se",
"Tl",
"Y"
] |
mp-2556 | mp-2556 | TlSn | # generated using pymatgen
data_TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34787300
_cell_length_b 3.34787300
_cell_length_c 5.29080400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | # generated using pymatgen
data_TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34787300
_cell_length_b 3.34787300
_cell_length_c 5.29080400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | [
[
1.6739365,
1.6739365,
2.645402
],
[
0,
0,
0
]
] | [
[
3.347873,
0,
2.0499809767009234e-16
],
[
-2.0499809767009234e-16,
3.347873,
2.0499809767009234e-16
],
[
0,
0,
5.290804
]
] | [
81,
50
] | [
1,
1,
1
] | 0.047605 | 0 | 0.047605 | 123 | 123 | [
"Tl",
"Sn"
] |
mp-1239136 | mp-1239136 | HfCrCuS4 | # generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79997550
_cell_length_b 6.79997550
_cell_length_c 6.04093276
_cell_angle_alpha 64.45019037
_cell_angle_beta 64.45019037
_cell_angle_gamma 30.48751468
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.12145001
_cell_length_b 3.57578200
_cell_length_c 6.04093276
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.55288616
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.0800625215401376,
4.022976905586206,
0.832882535196074
],
[
0.6579851963802866,
1.39061672097436,
2.414498382247027
],
[
1.3829018924122858,
2.6164299355145997,
-1.725371389748843
],
[
1.9501104321439982,
1.555112213772612,
0.35601905659091687
],
[... | [
[
3.449971604700706,
0,
-0.94016639667939
],
[
-0.7100161424231501,
5.4037479977087415,
-2.6054276550306525
],
[
0,
0,
6.7999755
]
] | [
72,
24,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.211287 | 0.2717 | 0.076965 | 8 | 8 | [
"Cr",
"Cu",
"Hf",
"S"
] |
mp-1223225 | mp-1223225 | La2Al3Sn | # generated using pymatgen
data_La2Al3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44921500
_cell_length_b 4.51372300
_cell_length_c 7.81742900
_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_La2Al3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44921500
_cell_length_b 4.51372300
_cell_length_c 7.81742900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.381929106046947e-16,
2.2568615,
7.794078339577
],
[
0,
0,
3.939257195103
],
[
2.2246075,
0,
6.489161821181
],
[
2.2246075,
0,
1.2067765147300002
],
[
2.2246075,
2.2568615,
5.301678721223
],
[
2.2246075,
2.2568615,
2.630... | [
[
4.449215,
0,
2.724358454234195e-16
],
[
-2.763858212093894e-16,
4.513723,
2.763858212093894e-16
],
[
0,
0,
7.817429
]
] | [
57,
57,
13,
13,
13,
50
] | [
1,
1,
1
] | -0.548894 | 0 | 0.012598 | 25 | 25 | [
"Al",
"La",
"Sn"
] |
mp-850274 | mp-850274 | H2 | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09597332
_cell_length_b 3.09597332
_cell_length_c 3.09597332
_cell_angle_alpha 107.96739725
_cell_angle_beta 107.96739725
_cell_angle_gamma 112.52263970
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64096001
_cell_length_b 3.64096001
_cell_length_c 3.43904400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_... | [
[
1.2371349888221435,
2.2274428085733238,
1.3942214715780414
],
[
0.15143930057605678,
0.2726641668462321,
2.8876596662697813
]
] | [
[
2.944989514837126,
0,
-0.955032751073869
],
[
-1.5564152254389252,
2.500106975419556,
-0.9550327510783088
],
[
0,
0,
3.0959733200000006
]
] | [
1,
1
] | [
1,
1,
1
] | 0.00353 | 8.8621 | 0.00353 | 139 | 139 | [
"H"
] |
mp-1216764 | mp-1216764 | TiVSe4 | # generated using pymatgen
data_TiVSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46778800
_cell_length_b 5.99820800
_cell_length_c 6.43489151
_cell_angle_alpha 89.78215609
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiVSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99820800
_cell_length_b 3.46778800
_cell_length_c 6.43489151
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.21784391
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.7338939999999998,
2.999082322630062,
0.011402846305849897
],
[
-2.433244648313825e-16,
3.973790075649477,
4.897093675618684
],
[
1.733894,
1.0230049747430499,
4.861653529106103
],
[
1.7338939999999998,
4.975159670517074,
1.... | [
[
3.467788,
0,
2.123407737160801e-16
],
[
-3.6728165667883147e-16,
5.998164645260124,
0.022805692611699582
],
[
0,
0,
6.43489151
]
] | [
22,
23,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.202155 | 0 | 0.01417 | 10 | 10 | [
"Se",
"Ti",
"V"
] |
mp-866282 | mp-866282 | CaThRh2 | # generated using pymatgen
data_CaThRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95145018
_cell_length_b 4.95145018
_cell_length_c 4.95145018
_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_CaThRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00240800
_cell_length_b 7.00240800
_cell_length_c 7.00240800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.858721094302021,
2.0214210713019867,
4.95145018
],
[
0,
0,
0
],
[
1.4293605471510102,
1.0107105356509927,
2.4757250899999996
],
[
4.288081641453031,
3.032131606952979,
7.42717527
]
] | [
[
4.288081641453031,
0,
2.4757250900000005
],
[
1.4293605471510102,
4.0428421426039725,
2.47572509
],
[
0,
0,
4.951450179999999
]
] | [
20,
90,
45,
45
] | [
1,
1,
1
] | -0.645754 | 0 | 0.011146 | 225 | 225 | [
"Ca",
"Rh",
"Th"
] |
mp-1224885 | mp-1224885 | GaNi2Ge3 | # generated using pymatgen
data_GaNi2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15036852
_cell_length_b 6.15036852
_cell_length_c 5.73982600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 124.32246940
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_GaNi2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74426000
_cell_length_b 10.87711399
_cell_length_c 5.73982600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.739826000000001,
1.268450251158537,
-0.6698751194863598
],
[
2.8699130000000013,
3.810999101155384,
-2.012608279999309
],
[
4.304869500000001,
3.2218845652740153,
-0.04952947232904067
],
[
1.4349565000000002,
0.6814030511635605,
1.290279107621357
],
... | [
[
5.739826,
0,
3.5146297692813777e-16
],
[
1.9447020798053843e-15,
5.079449352313921,
-2.6824833994856694
],
[
0,
0,
6.15036852
]
] | [
31,
31,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.228854 | 0 | 0.020097 | 20 | 20 | [
"Ga",
"Ge",
"Ni"
] |
mp-862740 | mp-862740 | Sr2TlCd | # generated using pymatgen
data_Sr2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77931100
_cell_length_b 5.77931100
_cell_length_c 5.77931100
_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_Sr2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17318000
_cell_length_b 8.17318000
_cell_length_c 8.17318000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6683433807902819,
1.1796969179044985,
2.8896555
],
[
5.005030142370846,
3.539090753713497,
8.6689665
],
[
0,
0,
0
],
[
3.336686761580564,
2.3593938358089974,
5.779310999999999
]
] | [
[
5.005030142370846,
0,
2.8896555
],
[
1.6683433807902823,
4.718787671617996,
2.8896555
],
[
0,
0,
5.779310999999999
]
] | [
38,
38,
81,
48
] | [
1,
1,
1
] | -0.390452 | 0 | 0 | 225 | 225 | [
"Sr",
"Tl",
"Cd"
] |
mp-11928 | mp-11928 | Pr2AlCo2 | # generated using pymatgen
data_Pr2AlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59069687
_cell_length_b 5.59069687
_cell_length_c 7.65230268
_cell_angle_alpha 78.33470837
_cell_angle_beta 78.33470837
_cell_angle_gamma 60.96560164
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2AlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63591800
_cell_length_b 5.67209400
_cell_length_c 7.65230268
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.56942244
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.598439412277243,
2.4353155886118216,
7.99088134180373
],
[
3.2600690272956974,
1.019330173571887,
5.748384177359698
],
[
2.413986395371207,
2.4165582443735003,
1.9222328373596977
],
[
4.752356780352753,
3.8325436594134343,
4.164730001803729
],
[
... | [
[
5.475223678859193,
0,
1.1304057495817141
],
[
2.5372021287892568,
4.85187383298532,
1.1304057495817132
],
[
0,
0,
7.65230268
]
] | [
59,
59,
59,
59,
13,
13,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.234822 | 0 | 0.037022 | 15 | 15 | [
"Al",
"Co",
"Pr"
] |
mp-1102055 | mp-1102055 | LaAs2 | # generated using pymatgen
data_LaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98826900
_cell_length_b 4.23862100
_cell_length_c 10.78141976
_cell_angle_alpha 73.08898228
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23862100
_cell_length_b 6.98826900
_cell_length_c 10.78141976
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.91101772
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2558516766089807,
4.789256417232,
8.584703548126367
],
[
3.066075841744695,
1.2951219172320003,
6.300557939185475
],
[
0.9587666689601364,
2.199012582768,
1.338804110081528
],
[
1.1485425038244221,
5.693147082768,
3.6229497190224205
],
[
1.2311... | [
[
4.214618345569117,
0,
-0.4504444281298622
],
[
-4.2790806312153373e-16,
6.988269,
4.2790806312153373e-16
],
[
0,
0,
10.373952086337756
]
] | [
57,
57,
57,
57,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.058496 | 0.2146 | 0.004324 | 14 | 14 | [
"As",
"La"
] |
mp-1111991 | mp-1111991 | K2TbCuCl6 | # generated using pymatgen
data_K2TbCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33279490
_cell_length_b 7.33279490
_cell_length_c 7.33279490
_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_K2TbCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37013800
_cell_length_b 10.37013800
_cell_length_c 10.37013800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.1167955547136583,
1.4968004911235693,
3.66639745
],
[
6.350386664140972,
4.4904014733707,
10.99919235
],
[
0,
0,
0
],
[
4.233591109427314,
2.9936009822471346,
7.3327949
],
[
3.1953494593424696,
4.461896404817744,
5.5345076115189
],
... | [
[
6.350386664140974,
0,
3.6663974499999994
],
[
2.116795554713656,
5.9872019644942664,
3.6663974500000007
],
[
0,
0,
7.3327949
]
] | [
19,
19,
65,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.106782 | 2.5232 | 0.067963 | 225 | 225 | [
"Cl",
"Cu",
"K",
"Tb"
] |
mp-34857 | mp-34857 | KNO2 | # generated using pymatgen
data_KNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67279140
_cell_length_b 4.67279140
_cell_length_c 4.27491309
_cell_angle_alpha 66.33486346
_cell_angle_beta 66.33486346
_cell_angle_gamma 75.69475784
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN... | # generated using pymatgen
data_KNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37972000
_cell_length_b 5.73407800
_cell_length_c 4.27491309
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.55171308
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
3.8535835895987263,
0.07051377594977039,
1.7741363285442922
],
[
2.866544237950519,
2.0861783512790164,
3.7806883370945608
],
[
2.2217926847310476,
1.728338925456034,
4.819627248314544
],
[
2.800709846429104,
3.326847016439799,
3.498633772372813
]
] | [
[
3.9154228314987587,
0,
1.715909664764318
],
[
1.5418302244577684,
4.257307006567072,
1.1545891384806097
],
[
0,
0,
4.6727914
]
] | [
19,
7,
8,
8
] | [
1,
1,
1
] | -1.292712 | 2.5009 | 0 | 8 | 8 | [
"K",
"N",
"O"
] |
mp-1187152 | mp-1187152 | SrCd3 | # generated using pymatgen
data_SrCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32059669
_cell_length_b 5.32059669
_cell_length_c 5.32059669
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52446000
_cell_length_b 7.52446000
_cell_length_c 7.52446000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
4.607771896831397,
3.2581867544102825,
7.9808950350000005
],
[
1.535923965610466,
1.0860622514700942,
2.6602983450000006
],
[
3.0718479312209315,
2.1721245029401888,
5.3205966899999995
]
] | [
[
4.607771896831399,
0,
2.660298345
],
[
1.535923965610465,
4.344249005880377,
2.6602983450000006
],
[
0,
0,
5.32059669
]
] | [
38,
48,
48,
48
] | [
1,
1,
1
] | -0.229475 | 0 | 0.044772 | 225 | 225 | [
"Cd",
"Sr"
] |
mp-30274 | mp-30274 | AcBrO | # generated using pymatgen
data_AcBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31062500
_cell_length_b 4.31062500
_cell_length_c 7.69709100
_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_AcBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31062500
_cell_length_b 4.31062500
_cell_length_c 7.69709100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
-1.3197482771436397e-16,
2.1553125,
6.443142511008001
],
[
2.1553125,
0,
1.2539484889920003
],
[
2.1553125,
0,
4.899614064414
],
[
-1.3197482771436397e-16,
2.1553125,
2.7974769355860003
],
[
0,
0,
0
],
[
2.1553125,
2.1553125,
... | [
[
4.310625,
0,
2.6394965542872795e-16
],
[
-2.6394965542872795e-16,
4.310625,
2.6394965542872795e-16
],
[
0,
0,
7.697091
]
] | [
89,
89,
35,
35,
8,
8
] | [
1,
1,
1
] | -3.396191 | 4.2407 | 0 | 129 | 129 | [
"Ac",
"Br",
"O"
] |
mp-1216750 | mp-1216750 | TlCu7Se4 | # generated using pymatgen
data_TlCu7Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67469742
_cell_length_b 7.67469742
_cell_length_c 10.45533518
_cell_angle_alpha 47.25215385
_cell_angle_beta 47.25215385
_cell_angle_gamma 29.69914436
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TlCu7Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.83675599
_cell_length_b 3.93377600
_cell_length_c 10.45533518
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.60587636
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.885972413159584,
7.3887458983524334,
8.26127785942373
],
[
0.750243424080528,
2.5999601477997643,
4.86011535418868
],
[
4.935665643629435,
4.808028010401323,
4.418631941422144
],
[
2.5526167506627515,
4.542375038273394,
5.738219297055087
],
[
3... | [
[
3.803257887181381,
0,
1.0048995185325709
],
[
1.8821875989389654,
7.4179876054932885,
0.5760297003653331
],
[
0,
0,
7.699572600727058
]
] | [
81,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.282086 | 0.088 | 0.034831 | 8 | 8 | [
"Cu",
"Se",
"Tl"
] |
mp-1237229 | mp-1237229 | ReO3 | # generated using pymatgen
data_ReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53930759
_cell_length_b 6.53930759
_cell_length_c 6.53930759
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55094200
_cell_length_b 7.55094200
_cell_length_c 7.55094200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re... | [
[
1.5413295806835308,
2.669661144360886,
1.089884598091723
],
[
3.0826591613670615,
5.339322288721772,
-1.0898845988165542
],
[
4.623988742050592,
2.6696611443608855,
3.2696537942751687
],
[
3.4224391780213876e-16,
5.339322288721771,
3.2696537950000004
]... | [
[
6.165318322734123,
0,
-2.179769197633109
],
[
-3.0826591613670615,
5.339322288721772,
-2.1797691961834453
],
[
0,
0,
6.53930759
]
] | [
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.129672 | 0 | 0.005714 | 204 | 204 | [
"O",
"Re"
] |
mp-12885 | mp-12885 | BaAl2Sb2O7 | # generated using pymatgen
data_BaAl2Sb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76911051
_cell_length_b 8.76911051
_cell_length_c 8.76911031
_cell_angle_alpha 36.63098977
_cell_angle_beta 36.63098977
_cell_angle_gamma 36.63098980
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaAl2Sb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51137197
_cell_length_b 5.51137197
_cell_length_c 24.51428194
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.780800232782939,
2.3425060543223792,
6.116499217771679
],
[
7.027108736657353,
4.353852027745202,
5.078576880176374
],
[
0.534491728908524,
0.3311600808995547,
7.154421555366983
],
[
5.449758879540311,
3.376558501881906,
9.84371904918603
],
[
2... | [
[
5.232168799404596,
0,
1.731944062771679
],
[
2.3294316661612817,
4.685012108644758,
1.731944062771679
],
[
0,
0,
8.76911031
]
] | [
56,
13,
13,
51,
51,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.768881 | 3.6221 | 0 | 155 | 155 | [
"Al",
"Ba",
"O",
"Sb"
] |
mp-999576 | mp-999576 | Mn2SiRu | # generated using pymatgen
data_Mn2SiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09776441
_cell_length_b 4.09776441
_cell_length_c 4.09776441
_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_Mn2SiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79511400
_cell_length_b 5.79511400
_cell_length_c 5.79511400
_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
],
[
1.1829226925945844,
0.8364526575530801,
2.0488822050000013
],
[
3.548768077783753,
2.5093579726592403,
6.146646615
],
[
2.3658453851891688,
1.6729053151061606,
4.097764410000001
]
] | [
[
3.5487680777837523,
0,
2.0488822049999995
],
[
1.182922692594585,
3.3458106302123203,
2.0488822049999995
],
[
0,
0,
4.09776441
]
] | [
25,
25,
14,
44
] | [
1,
1,
1
] | -0.392878 | 0 | 0 | 216 | 216 | [
"Mn",
"Si",
"Ru"
] |
mp-1216720 | mp-1216720 | Tm2Ga3Ni | # generated using pymatgen
data_Tm2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49944556
_cell_length_b 5.49944556
_cell_length_c 6.99871061
_cell_angle_alpha 51.57285009
_cell_angle_beta 51.57285009
_cell_angle_gamma 46.28358955
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11386600
_cell_length_b 4.32265200
_cell_length_c 6.99871061
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.52452929
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.555651936433841,
1.054071704392511,
5.0927990591218455
],
[
3.295065830468268,
4.024789739404646,
3.3246699938666158
],
[
4.535769854054341,
3.078901973646794,
5.959837654227012
],
[
3.719451755407323,
1.1673478987690262,
2.3098539418233344
],
[
... | [
[
3.9879801387139406,
0,
1.6677334147395964
],
[
1.870749918179032,
5.046834233749783,
1.1285656507656523
],
[
0,
0,
5.6020105384569
]
] | [
69,
69,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.642215 | 0 | 0.02327 | 8 | 8 | [
"Ga",
"Ni",
"Tm"
] |
mp-1183470 | mp-1183470 | Ca2ZnPb | # generated using pymatgen
data_Ca2ZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42708839
_cell_length_b 5.42708839
_cell_length_c 5.42708839
_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_Ca2ZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67506201
_cell_length_b 7.67506201
_cell_length_c 7.67506201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5666654714411976,
1.1077997787068883,
2.713544195
],
[
4.699996414323588,
3.3233993361206675,
8.140632584999999
],
[
0,
0,
0
],
[
3.133330942882392,
2.215599557413778,
5.427088389999998
]
] | [
[
4.699996414323589,
0,
2.7135441949999994
],
[
1.566665471441195,
4.431199114827557,
2.713544195
],
[
0,
0,
5.427088389999999
]
] | [
20,
20,
30,
82
] | [
1,
1,
1
] | -0.447269 | 0.089 | 0.003761 | 225 | 225 | [
"Ca",
"Pb",
"Zn"
] |
mp-153 | mp-153 | Mg | # generated using pymatgen
data_Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20302747
_cell_length_b 3.20302747
_cell_length_c 5.12669100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998896
_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 3.20302747
_cell_length_b 3.20302747
_cell_length_c 5.12669100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg
... | [
[
1.601514002243856,
0.9246343345820234,
3.8450182500000007
],
[
1.0214612119934927e-15,
1.8492686691640468,
1.2816727500000005
]
] | [
[
3.2030280044877104,
0,
9.073439874840456e-16
],
[
-1.601514002243854,
2.7739030037460704,
1.9612886693582724e-16
],
[
0,
0,
5.126691
]
] | [
12,
12
] | [
1,
1,
1
] | 0.009386 | 0 | 0.009386 | 194 | 194 | [
"Mg"
] |
mp-864647 | mp-864647 | Hf2N | # generated using pymatgen
data_Hf2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34803400
_cell_length_b 5.34803400
_cell_length_c 3.25433100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | # generated using pymatgen
data_Hf2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34803400
_cell_length_b 5.34803400
_cell_length_c 3.25433100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | [
[
-9.672624743809931e-17,
1.5796594986480001,
1.5796594986480004
],
[
3.2543309999999996,
3.7683745013519996,
3.768374501352001
],
[
1.6271655,
1.0943575013520002,
4.253676498648
],
[
1.6271654999999998,
4.253676498648,
1.0943575013520004
],
[
0,
... | [
[
3.254331,
0,
1.9927030212580026e-16
],
[
-3.2747263599156083e-16,
5.348034,
3.2747263599156083e-16
],
[
0,
0,
5.348034
]
] | [
72,
72,
72,
72,
7,
7
] | [
1,
1,
1
] | -1.363766 | 0 | 0 | 136 | 136 | [
"Hf",
"N"
] |
mp-866085 | mp-866085 | Tm2IrRh | # generated using pymatgen
data_Tm2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78265955
_cell_length_b 4.78265955
_cell_length_c 4.78265955
_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_Tm2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76370200
_cell_length_b 6.76370200
_cell_length_c 6.76370200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.141904667952251,
2.9287688777372534,
7.173989324999999
],
[
1.3806348893174172,
0.9762562925790844,
2.3913297750000004
],
[
2.7612697786348344,
1.9525125851581693,
4.78265955
],
[
0,
0,
0
]
] | [
[
4.141904667952252,
0,
2.3913297749999995
],
[
1.3806348893174165,
3.9050251703163377,
2.3913297749999995
],
[
0,
0,
4.78265955
]
] | [
69,
69,
77,
45
] | [
1,
1,
1
] | -0.977074 | 0 | 0 | 225 | 225 | [
"Ir",
"Rh",
"Tm"
] |
mp-1186026 | mp-1186026 | MnTc2Ge | # generated using pymatgen
data_MnTc2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25088697
_cell_length_b 4.25088697
_cell_length_c 4.25088697
_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_MnTc2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01166201
_cell_length_b 6.01166201
_cell_length_c 6.01166201
_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
],
[
3.6813761046362585,
2.6031260076864164,
6.376330455
],
[
1.2271253682120862,
0.8677086692288054,
2.1254434850000012
],
[
2.4542507364241724,
1.7354173384576113,
4.250886970000001
]
] | [
[
3.681376104636259,
0,
2.1254434849999995
],
[
1.2271253682120857,
3.4708346769152216,
2.1254434849999995
],
[
0,
0,
4.25088697
]
] | [
25,
43,
43,
32
] | [
1,
1,
1
] | -0.166273 | 0 | 0 | 225 | 225 | [
"Ge",
"Mn",
"Tc"
] |
mp-16264 | mp-16264 | LiCaSb | # generated using pymatgen
data_LiCaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64635600
_cell_length_b 7.67557600
_cell_length_c 8.35652500
_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_LiCaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64635600
_cell_length_b 7.67557600
_cell_length_c 8.35652500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4847669999999993,
6.51452999636,
3.5763921434000006
],
[
1.161589,
1.16104600364,
4.7801328566
],
[
1.1615889999999998,
4.99883400364,
7.7546546434
],
[
3.4847669999999997,
2.67674199636,
0.6018703566000004
],
[
3.4847669999999993,
3.758261... | [
[
4.646356,
0,
2.84507250154955e-16
],
[
-4.699934790006123e-16,
7.675576,
4.699934790006123e-16
],
[
0,
0,
8.356525
]
] | [
3,
3,
3,
3,
20,
20,
20,
20,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.006046 | 0.6414 | 0 | 62 | 62 | [
"Ca",
"Li",
"Sb"
] |
mp-1025170 | mp-1025170 | Ti3B4 | # generated using pymatgen
data_Ti3B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23027334
_cell_length_b 7.23027334
_cell_length_c 7.23027334
_cell_angle_alpha 155.73701647
_cell_angle_beta 153.96993367
_cell_angle_gamma 35.88131388
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti3B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03897000
_cell_length_b 3.25661200
_cell_length_c 13.75741800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8058389870382718,
2.5809911956726954,
3.7488487511650153
],
[
2.007613010095987,
0.5880427744647307,
2.109356104168317
],
[
0,
0,
0
],
[
0.29060026899508673,
2.0006333285855478,
1.3519033853408413
],
[
2.5228517281391727,
1.1684006415518782... | [
[
2.971103341919502,
0,
-0.638657642559082
],
[
-0.1576513447852434,
3.169033970137426,
-0.7334108421075853
],
[
0,
0,
7.23027334
]
] | [
22,
22,
22,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.932854 | 0 | 0 | 71 | 71 | [
"Ti",
"B"
] |
mp-1111172 | mp-1111172 | K3MoBr6 | # generated using pymatgen
data_K3MoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07998050
_cell_length_b 8.07998050
_cell_length_c 8.07998050
_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_K3MoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.42681801
_cell_length_b 11.42681801
_cell_length_c 11.42681801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3324894583609646,
1.649319113053176,
4.039990250000002
],
[
6.997468375082892,
4.947957339159523,
12.119970749999998
],
[
4.664978916721927,
3.298638226106348,
8.079980499999998
],
[
0,
0,
0
],
[
3.3957314530602263,
5.09362520322438,
5.... | [
[
6.9974683750828905,
0,
4.039990249999999
],
[
2.3324894583609654,
6.597276452212697,
4.039990249999999
],
[
0,
0,
8.0799805
]
] | [
19,
19,
19,
42,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.534358 | 1.5845 | 0.074169 | 225 | 225 | [
"Br",
"K",
"Mo"
] |
mp-1219343 | mp-1219343 | ScCuSe2 | # generated using pymatgen
data_ScCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42913626
_cell_length_b 7.42913626
_cell_length_c 6.72261139
_cell_angle_alpha 63.55014419
_cell_angle_beta 63.55014419
_cell_angle_gamma 30.55650819
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.33314400
_cell_length_b 3.91525800
_cell_length_c 6.72261139
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.49900566
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.2318754003707535,
4.575759814319149,
0.7414086955593403
],
[
0.7270680666693089,
1.387323186247933,
2.661681885774797
],
[
1.573476703329607,
0.6373164218516087,
5.7602508361104
],
[
1.385466763710455,
5.3257665787154735,
-2.3571602547762636
],
[
... | [
[
3.776882990671502,
0,
-1.031697675345741
],
[
-0.8179395236314391,
5.963083000567081,
-2.994348003320123
],
[
0,
0,
7.42913626
]
] | [
21,
21,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.345326 | 0.7095 | 0 | 12 | 12 | [
"Cu",
"Sc",
"Se"
] |
mp-10004 | mp-10004 | Mo3P | # generated using pymatgen
data_Mo3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37836502
_cell_length_b 7.37836502
_cell_length_c 7.37836502
_cell_angle_alpha 96.20019539
_cell_angle_beta 96.20019539
_cell_angle_gamma 141.62777795
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mo3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85500600
_cell_length_b 9.85500600
_cell_length_c 4.84961800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | [
[
3.346498650035961,
2.801151625361338,
8.542829630312244
],
[
2.154316535538344,
3.779374795150041e-16,
5.162103141446588
],
[
0.313188411301057,
3.9459684947790873e-17,
3.0748673904169848
],
[
5.636624211760458,
4.167389949432211,
1.961348293433099
],
... | [
[
4.5802511231837295,
0,
1.5937673661494076
],
[
2.290125562268362,
6.968541574793549,
0.7968836833100995
],
[
0,
0,
7.378365020000001
]
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.349914 | 0 | 0 | 121 | 121 | [
"Mo",
"P"
] |
mp-1078673 | mp-1078673 | NdInNi | # generated using pymatgen
data_NdInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53302610
_cell_length_b 7.53302610
_cell_length_c 3.97928000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000089
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53302610
_cell_length_b 7.53302610
_cell_length_c 3.97928000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9896400000000016,
3.8145981302633434,
5.330666882144744
],
[
1.9896400000000012,
2.7091937812010016,
1.5641538149740228
],
[
1.9896400000000025,
6.523791911464345,
0.6382056055549676
],
[
6.138919226709355e-16,
1.6034501949592643,
-0.9257523850871675
... | [
[
3.97928,
0,
2.43660625745554e-16
],
[
2.4976785510545203e-15,
6.523791911464345,
-3.7665129486631326
],
[
0,
0,
7.5330261
]
] | [
60,
60,
60,
49,
49,
49,
28,
28,
28
] | [
1,
1,
1
] | -0.450981 | 0 | 0 | 189 | 189 | [
"In",
"Nd",
"Ni"
] |
mp-865275 | mp-865275 | TmZrOs2 | # generated using pymatgen
data_TmZrOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69862981
_cell_length_b 4.69862981
_cell_length_c 4.69862981
_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_TmZrOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64486600
_cell_length_b 6.64486600
_cell_length_c 6.64486600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.712755185625901,
1.9182075874550455,
4.69862981
],
[
0,
0,
0
],
[
4.069132778438851,
2.8773113811825675,
7.047944714999999
],
[
1.3563775928129502,
0.9591037937275225,
2.349314905000001
]
] | [
[
4.06913277843885,
0,
2.3493149049999995
],
[
1.3563775928129511,
3.83641517491009,
2.3493149049999995
],
[
0,
0,
4.69862981
]
] | [
69,
40,
76,
76
] | [
1,
1,
1
] | -0.366706 | 0 | 0.069288 | 225 | 225 | [
"Os",
"Tm",
"Zr"
] |
mp-8952 | mp-8952 | HoAsPd | # generated using pymatgen
data_HoAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12900400
_cell_length_b 7.04707100
_cell_length_c 7.95476900
_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_HoAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12900400
_cell_length_b 7.04707100
_cell_length_c 7.95476900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.032251,
0.219333037804,
1.5197983912950002
],
[
3.0967529999999996,
6.827737962195999,
6.434970608705001
],
[
1.0322509999999998,
3.742868537804,
2.4575861087050006
],
[
3.096753,
3.3042024621960002,
5.497182891295
],
[
1.0322509999999998,
... | [
[
4.129004,
0,
2.528285766133309e-16
],
[
-4.3150864717570686e-16,
7.047071,
4.3150864717570686e-16
],
[
0,
0,
7.954769
]
] | [
67,
67,
67,
67,
33,
33,
33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | -1.191754 | 0.0577 | 0 | 62 | 62 | [
"As",
"Ho",
"Pd"
] |
mp-579518 | mp-579518 | Dy5Sn11 | # generated using pymatgen
data_Dy5Sn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.68545655
_cell_length_b 21.68545655
_cell_length_c 21.68545655
_cell_angle_alpha 168.38403867
_cell_angle_beta 168.16623435
_cell_angle_gamma 16.61136236
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Dy5Sn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38891400
_cell_length_b 4.47091800
_cell_length_c 42.91601600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8077016234472583,
3.0790714838387094,
7.9406730052280885
],
[
1.6545773501401189,
1.7033577700998386,
16.26647427126774
],
[
0,
0,
0
],
[
3.5118023294257954,
1.3677805297466343,
12.83976054540612
],
[
2.664926602732937,
2.743494243485505,
... | [
[
4.36638405117058,
0,
-0.4441355906147039
],
[
-0.04688009829752557,
4.446852013585344,
-0.4608874087510861
],
[
0,
0,
21.68545655
]
] | [
66,
66,
66,
66,
66,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.571752 | 0 | 0 | 71 | 71 | [
"Dy",
"Sn"
] |
mp-1078606 | mp-1078606 | NdInCo2 | # generated using pymatgen
data_NdInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07459700
_cell_length_b 5.09759600
_cell_length_c 7.23243900
_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_NdInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07459700
_cell_length_b 5.09759600
_cell_length_c 7.23243900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0372984999999995,
3.8231970000000004,
5.185224816660001
],
[
2.0372985,
1.274399,
2.04721418334
],
[
-2.3410329842798816e-16,
3.8231970000000004,
2.4678817653360006
],
[
-7.80344328093294e-17,
1.274399,
4.764557234664
],
[
0,
0,
0
],
... | [
[
4.074597,
0,
2.494971086932704e-16
],
[
-3.121377312373176e-16,
5.097596,
3.121377312373176e-16
],
[
0,
0,
7.232439
]
] | [
60,
60,
49,
49,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.195756 | 0 | 0.053902 | 51 | 51 | [
"Co",
"In",
"Nd"
] |
mp-1069898 | mp-1069898 | LaGe3Os | # generated using pymatgen
data_LaGe3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99853744
_cell_length_b 5.99853744
_cell_length_c 5.99853744
_cell_angle_alpha 136.25838816
_cell_angle_beta 136.25838816
_cell_angle_gamma 63.58111508
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaGe3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46909000
_cell_length_b 4.46909000
_cell_length_c 10.19726801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0012107515776653601,
0.001424447933800962,
0.0030162792168826813
],
[
1.473776920399559,
1.7338969676956535,
3.6715398743434013
],
[
0.5708817816349531,
3.111366772369508,
1.4222065755747448
],
[
2.9787287186718663,
1.0647461778278957,
1.42220657611401... | [
[
4.147432537130822,
0,
-1.6648029324453832
],
[
-0.6682613369430049,
4.0932411890832245,
-1.6648029335239218
],
[
0,
0,
5.998537439999999
]
] | [
57,
32,
32,
32,
76
] | [
1,
1,
1
] | -0.524466 | 0 | 0 | 107 | 107 | [
"Ge",
"La",
"Os"
] |
mp-1215222 | mp-1215222 | ZrNbC2 | # generated using pymatgen
data_ZrNbC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65523288
_cell_length_b 5.65523288
_cell_length_c 5.65523364
_cell_angle_alpha 33.41517911
_cell_angle_beta 33.41517911
_cell_angle_gamma 33.41517578
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrNbC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25161627
_cell_length_b 3.25161627
_cell_length_c 16.00362238
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.265613747863156,
1.3866876908206172,
3.7624162781037023
],
[
1.115601803130305,
0.6828133390862167,
1.938528038360251
],
[
3.4156256925960067,
2.0905620425550175,
5.586304517847152
]
] | [
[
3.1143474535475546,
0,
0.9347994581037024
],
[
1.416880042178757,
2.7733753816412343,
0.9347994581037024
],
[
0,
0,
5.65523364
]
] | [
40,
41,
6,
6
] | [
1,
1,
1
] | -0.66099 | 0 | 0 | 166 | 166 | [
"C",
"Nb",
"Zr"
] |
mp-1223329 | mp-1223329 | La2(B2Rh3)3 | # generated using pymatgen
data_La2(B2Rh3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69737074
_cell_length_b 5.69774530
_cell_length_c 8.54944101
_cell_angle_alpha 89.99782600
_cell_angle_beta 90.00435598
_cell_angle_gamma 119.99782881
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La2(B2Rh3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69755802
_cell_length_b 5.69755802
_cell_length_c 8.54944101
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.00006267107795888116,
0,
2.4575539124418766
],
[
5.6973479340517565,
0,
6.092685064623604
],
[
5.697316403758062,
3.290221060121357,
8.548990510752098
],
[
2.8490052667614894,
1.644279066789294,
8.549207184613481
],
[
5.697322101131708,
3.2... | [
[
5.697370723534651,
0,
-0.0004331494079141762
],
[
2.8486850696844694,
4.934500126910651,
-0.00021695724883114372
],
[
0,
0,
8.54944101
]
] | [
57,
57,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.643044 | 0 | 0 | 191 | 191 | [
"B",
"La",
"Rh"
] |
mp-1189177 | mp-1189177 | P2S3 | # generated using pymatgen
data_P2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93797200
_cell_length_b 6.92129100
_cell_length_c 7.31270243
_cell_angle_alpha 89.28371970
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_P2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92129100
_cell_length_b 10.93797200
_cell_length_c 7.31270243
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.71628030
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
1.7039139404942982,
1.9434986106345247,
9.68672269306
],
[
5.125960059868012,
5.36863238941636,
4.217736693060002
],
[
5.125960059868012,
5.36863238941636,
1.251249306940001
],
[
1.7039139404942982,
1.9434986106345251,
6.72023530694
],
[
1.415469... | [
[
6.921291,
0,
4.2380684345586917e-16
],
[
-0.09141699963768939,
7.312131000050885,
4.477738812008286e-16
],
[
0,
0,
10.937972
]
] | [
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.453645 | 2.214 | 0.021072 | 11 | 11 | [
"P",
"S"
] |
mp-1220260 | mp-1220260 | Nd3Sm(GaO3)4 | # generated using pymatgen
data_Nd3Sm(GaO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79251600
_cell_length_b 5.46171400
_cell_length_c 5.61136273
_cell_angle_alpha 89.92557440
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nd3Sm(GaO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46171400
_cell_length_b 7.79251600
_cell_length_c 5.61136273
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.07442560
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.07952693846606526,
5.318041090735387,
3.300830028963296e-16
],
[
2.806975898373962,
3.0938390651117498,
3.896258
],
[
5.3865534588859205,
0.2970709036607784,
3.896258
],
[
2.654758346160465,
2.492896291899166,
3.150047847713721e-16
],
[
5.46370... | [
[
5.461714,
0,
3.344335283979143e-16
],
[
0.007288999715176998,
5.6113579958969115,
3.4359687030746265e-16
],
[
0,
0,
7.792516
]
] | [
60,
60,
60,
62,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.060265 | 3.4827 | 0.035764 | 6 | 6 | [
"Ga",
"Nd",
"O",
"Sm"
] |
mp-757074 | mp-757074 | BaCa2I6 | # generated using pymatgen
data_BaCa2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03783585
_cell_length_b 8.03783585
_cell_length_c 7.64080900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999881
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaCa2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03783585
_cell_length_b 8.03783585
_cell_length_c 7.64080900
_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
],
[
3.8204045000000018,
4.6406467473465804,
-9.63835358199001e-8
],
[
3.820404500000001,
2.320323373673291,
4.018917876808231
],
[
2.043557289477004,
6.960970121019869,
1.178137607302597
],
[
5.597251710523003,
6.960970121019869,
... | [
[
7.640809,
0,
4.678646142373144e-16
],
[
2.6650552319502413e-15,
6.96097012101987,
-4.018918069575304
],
[
0,
0,
8.03783585
]
] | [
56,
20,
20,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.917307 | 4.0225 | 0.029203 | 162 | 162 | [
"Ba",
"Ca",
"I"
] |
mp-1220950 | mp-1220950 | NaPr2Cl6 | # generated using pymatgen
data_NaPr2Cl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99772610
_cell_length_b 7.99772610
_cell_length_c 3.95665700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000080
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaPr2Cl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99772610
_cell_length_b 7.99772610
_cell_length_c 3.95665700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9783285,
0,
1.2113768325934923e-16
],
[
0.9928637242950005,
2.3087446397583937,
3.998863082236158
],
[
2.9637932757050014,
4.6174892795167874,
6.447231445004905e-8
],
[
0.9911425785000022,
6.373589714856216,
1.2593140429720013
],
[
0.9911425785... | [
[
3.956657,
0,
2.4227536651869846e-16
],
[
2.651756238478309e-15,
6.926233919275182,
-3.9988629532915296
],
[
0,
0,
7.9977261
]
] | [
11,
59,
59,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.456667 | 0 | 0.055187 | 147 | 147 | [
"Cl",
"Na",
"Pr"
] |
mp-5639 | mp-5639 | Mg2SiO4 | # generated using pymatgen
data_Mg2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76531029
_cell_length_b 5.76531029
_cell_length_c 5.76531029
_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_Mg2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15338000
_cell_length_b 8.15338000
_cell_length_c 8.15338000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3286034478932187,
4.118936622300883,
5.765310289999999
],
[
2.4964525859199145,
1.7652585524146656,
4.3239827175
],
[
2.4964525859199145,
1.7652585524146656,
7.2066378625
],
[
4.992905171839829,
1.7652585524146656,
5.7653102899999995
],
[
4.992... | [
[
4.992905171839829,
0,
2.8826551449999993
],
[
1.6643017239466087,
4.707356139772437,
2.8826551449999993
],
[
0,
0,
5.7653102899999995
]
] | [
12,
12,
12,
12,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.150046 | 4.7454 | 0.071706 | 227 | 227 | [
"Mg",
"Si",
"O"
] |
mp-561418 | mp-561418 | Zr3O | # generated using pymatgen
data_Zr3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98066041
_cell_length_b 10.98066041
_cell_length_c 10.98066086
_cell_angle_alpha 29.91017410
_cell_angle_beta 29.91017410
_cell_angle_gamma 29.91017457
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66737801
_cell_length_b 5.66737801
_cell_length_c 31.44545494
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.870641532715568,
4.068396104345071,
7.448593491630287
],
[
2.152994210283386,
2.4246894365500484,
6.457135722769703
],
[
2.468950344566792,
0.3743478021089622,
8.965291628938271
],
[
0.8671547001151659,
1.654026146036981,
0.49884115715937416
],
[
... | [
[
5.4754148235464255,
0,
1.4625341771999956
],
[
2.5423792075617624,
4.849378873100097,
1.4625341771999947
],
[
0,
0,
10.98066086
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.545261 | 0 | 0 | 155 | 155 | [
"O",
"Zr"
] |
mp-16056 | mp-16056 | Ho2Cu(GeO3)4 | # generated using pymatgen
data_Ho2Cu(GeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99271300
_cell_length_b 7.25955080
_cell_length_c 7.98450525
_cell_angle_alpha 113.60353486
_cell_angle_beta 86.94265442
_cell_angle_gamma 103.14578267
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Ho2Cu(GeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99271300
_cell_length_b 7.25955080
_cell_length_c 7.98450525
_cell_angle_alpha 113.60353486
_cell_angle_beta 86.94265442
_cell_angle_gamma 103.14578267
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.3813597275282072,
4.988101047929774,
5.851722758119988
],
[
5.1023817444371415,
1.493209751042923,
5.30583552594234
],
[
0,
0,
0
],
[
3.937605922723808,
5.395263473632038,
8.74743279262901
],
[
2.546135549241541,
1.086047325340659,
2.41... | [
[
4.985606637601043,
0,
0.26628848168372815
],
[
1.4981348343643062,
6.4813107989726975,
2.9067645523786005
],
[
0,
0,
7.98450525
]
] | [
67,
67,
29,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.526416 | 0.7154 | 0.005343 | 2 | 2 | [
"Cu",
"Ge",
"Ho",
"O"
] |
mp-1094662 | mp-1094662 | MgGa5 | # generated using pymatgen
data_MgGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62947864
_cell_length_b 5.62947864
_cell_length_c 7.03732052
_cell_angle_alpha 75.80418640
_cell_angle_beta 75.80418640
_cell_angle_gamma 32.40217334
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81184601
_cell_length_b 3.14135400
_cell_length_c 7.03732052
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.79598592
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.225628155013666e-16,
4.062376625118204,
0.8708058277108761
],
[
-3.5064806175973376e-16,
0.01121643281033347,
7.01323885239175
],
[
1.5706770010504676,
1.7585756832387949,
1.8879526799400719
],
[
-4.469754648201431e-16,
0.6041925442725726,
4.167039830... | [
[
3.141354002100936,
0,
1.9235245618308195e-16
],
[
-1.570677001050469,
5.226669529512381,
-1.3805539271807472
],
[
0,
0,
7.03732052
]
] | [
12,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.02757 | 0 | 0.044939 | 8 | 8 | [
"Ga",
"Mg"
] |
mp-1185244 | mp-1185244 | LiY2Ga | # generated using pymatgen
data_LiY2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10848304
_cell_length_b 5.10848304
_cell_length_c 5.10848304
_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_LiY2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22448600
_cell_length_b 7.22448600
_cell_length_c 7.22448600
_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
],
[
4.424076087441956,
3.1282942019154567,
7.662724559999999
],
[
1.474692029147319,
1.042764733971819,
2.5542415199999997
],
[
2.949384058294638,
2.085529467943638,
5.1084830399999985
]
] | [
[
4.424076087441957,
0,
2.5542415199999997
],
[
1.474692029147318,
4.171058935887276,
2.55424152
],
[
0,
0,
5.108483039999999
]
] | [
3,
39,
39,
31
] | [
1,
1,
1
] | -0.347484 | 0 | 0.011115 | 225 | 225 | [
"Ga",
"Li",
"Y"
] |
mp-864715 | mp-864715 | HfInCo2 | # generated using pymatgen
data_HfInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39381163
_cell_length_b 4.39381163
_cell_length_c 4.39381163
_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_HfInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21378800
_cell_length_b 6.21378800
_cell_length_c 6.21378800
_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
],
[
2.5367683273490087,
1.7937660865677398,
4.39381163
],
[
3.8051524910235126,
2.690649129851609,
6.590717445000001
],
[
1.2683841636745041,
0.8968830432838693,
2.196905815
]
] | [
[
3.8051524910235126,
0,
2.1969058150000005
],
[
1.2683841636745044,
3.587532173135479,
2.1969058150000005
],
[
0,
0,
4.39381163
]
] | [
72,
49,
27,
27
] | [
1,
1,
1
] | -0.288322 | 0 | 0 | 225 | 225 | [
"Hf",
"In",
"Co"
] |
mp-510625 | mp-510625 | CrCuO2 | # generated using pymatgen
data_CrCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05812444
_cell_length_b 3.05812444
_cell_length_c 11.56003070
_cell_angle_alpha 97.60086600
_cell_angle_beta 97.60086600
_cell_angle_gamma 60.00003380
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05812522
_cell_length_b 3.05812522
_cell_length_c 17.13660150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1299726948774909,
0.6601356188400864,
3.0922588327436062
],
[
3.3899180846324724,
1.9804068565202595,
9.27677649823082
],
[
2.2599453897549817,
1.3202712376801728,
6.1845176654872125
],
[
0,
0,
0
],
[
2.0156724124671452,
1.1775657601417986,... | [
[
3.031254355426281,
0,
0.40450231548721266
],
[
1.4886364240836825,
2.640542475360346,
0.40450231548721266
],
[
0,
0,
11.5600307
]
] | [
24,
24,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.78482 | 1.6569 | 0 | 166 | 166 | [
"Cr",
"Cu",
"O"
] |
mp-977446 | mp-977446 | NdVGe3 | # generated using pymatgen
data_NdVGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26380230
_cell_length_b 6.26380230
_cell_length_c 5.62582800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000314
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdVGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26380230
_cell_length_b 6.26380230
_cell_length_c 5.62582800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2193710000000015,
1.8082039148149165,
3.131901249095614
],
[
1.4064570000000007,
3.6164078296298325,
1.9819122544095058e-7
],
[
0,
0,
0
],
[
2.812914,
0,
1.722413063188389e-16
],
[
4.219371000000002,
4.3702462335122565,
-1.3056924818320... | [
[
5.625828,
0,
3.444826126376778e-16
],
[
2.076849872861268e-15,
5.424611744444749,
-3.131900852713162
],
[
0,
0,
6.2638023
]
] | [
60,
60,
23,
23,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.502325 | 0 | 0.017606 | 194 | 194 | [
"Ge",
"Nd",
"V"
] |
mp-569197 | mp-569197 | GdNiSb | # generated using pymatgen
data_GdNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52349926
_cell_length_b 4.52349926
_cell_length_c 4.52349926
_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_GdNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39719400
_cell_length_b 6.39719400
_cell_length_c 6.39719400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6116435154400737,
1.846710839809549,
4.523499260000001
],
[
1.3058217577200366,
0.9233554199047752,
2.261749630000001
],
[
0,
0,
0
]
] | [
[
3.9174652731601096,
0,
2.2617496300000006
],
[
1.3058217577200366,
3.693421679619099,
2.2617496300000006
],
[
0,
0,
4.52349926
]
] | [
64,
28,
51
] | [
1,
1,
1
] | -0.952044 | 0 | 0 | 216 | 216 | [
"Gd",
"Ni",
"Sb"
] |
mp-1101682 | mp-1101682 | Na5SbO5 | # generated using pymatgen
data_Na5SbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89821459
_cell_length_b 5.89821459
_cell_length_c 6.48939595
_cell_angle_alpha 72.75778761
_cell_angle_beta 72.75778761
_cell_angle_gamma 44.53218555
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na5SbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91681801
_cell_length_b 4.46976800
_cell_length_c 6.48939595
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.68075613
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.2348840012450593,
1.8460860253919633,
4.957971306402825
],
[
2.2348840012450584,
2.047997321515704,
1.40843477561681
],
[
2.2042275000455374e-16,
3.122851278252272,
3.3326609687705147
],
[
2.645163797367048e-16,
3.324762574376012,
-0.2168755620154988
... | [
[
4.469768002490117,
0,
2.73694353859039e-16
],
[
-2.234884001245057,
5.170848599767977,
-1.748300205612675
],
[
0,
0,
6.48939595
]
] | [
11,
11,
11,
11,
11,
51,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.849701 | 1.6413 | 0.001318 | 12 | 12 | [
"Na",
"O",
"Sb"
] |
mp-1218371 | mp-1218371 | Sr4SeS3 | # generated using pymatgen
data_Sr4SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50802635
_cell_length_b 7.50802635
_cell_length_c 7.51131456
_cell_angle_alpha 80.38520671
_cell_angle_beta 80.38520671
_cell_angle_gamma 33.55090916
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr4SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.37701801
_cell_length_b 4.33395800
_cell_length_c 7.51131456
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.04649178
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.6114969624880918e-15,
5.293877049359561,
-0.04021349103275991
],
[
2.166979000667466,
1.7844071279674238,
6.297512585433164
],
[
2.1669790006674643,
5.2612036895970204,
3.793032980235488
],
[
-3.7720577054725395e-16,
1.817080487729964,
2.4642661141649... | [
[
4.333958001334934,
0,
2.6537838969869436e-16
],
[
-2.1669790006674705,
7.078284177326986,
-1.254015465599596
],
[
0,
0,
7.51131456
]
] | [
38,
38,
38,
38,
34,
16,
16,
16
] | [
1,
1,
1
] | -2.364479 | 2.5425 | 0.006396 | 12 | 12 | [
"S",
"Se",
"Sr"
] |
mp-1212068 | mp-1212068 | HoZrF7 | # generated using pymatgen
data_HoZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70059500
_cell_length_b 6.11337753
_cell_length_c 8.28304982
_cell_angle_alpha 102.24204576
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11337753
_cell_length_b 5.70059500
_cell_length_c 8.28304982
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.24204576
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.987480693575,
3.906420696892346,
4.812556622345316
],
[
1.1371831935749996,
2.067942009866775,
2.174200378730375
],
[
4.042867674595,
4.853225749934118,
0.8026351161636284
],
[
1.192570174595,
1.121136956825003,
6.184121884912062
],
[
5.0517418... | [
[
5.700595,
0,
3.490607709992703e-16
],
[
-3.658242082888937e-16,
5.974362706759121,
-1.2962928189243101
],
[
0,
0,
8.28304982
]
] | [
67,
67,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.23321 | 5.8572 | 0 | 4 | 4 | [
"F",
"Ho",
"Zr"
] |
mp-1018152 | mp-1018152 | LuAu2 | # generated using pymatgen
data_LuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20687355
_cell_length_b 5.20687355
_cell_length_c 5.20687355
_cell_angle_alpha 138.57877398
_cell_angle_beta 138.57877398
_cell_angle_gamma 60.01772572
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68280200
_cell_length_b 3.68280200
_cell_length_c 9.01776400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
1.9583332940617322,
2.26149050529665,
-0.02719670214298537
],
[
0.994062962342554,
1.1479475724696953,
2.629238305333932
]
] | [
[
3.444813956896917,
0,
-1.3024159734524607
],
[
-0.4924177004926312,
3.4094380777663447,
-1.3024159733565939
],
[
0,
0,
5.20687355
]
] | [
71,
79,
79
] | [
1,
1,
1
] | -0.891509 | 0 | 0 | 139 | 139 | [
"Au",
"Lu"
] |
mp-29005 | mp-29005 | U(Cr3P2)2 | # generated using pymatgen
data_U(Cr3P2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03065762
_cell_length_b 7.03065762
_cell_length_c 3.33195800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999647
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_U(Cr3P2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03065762
_cell_length_b 7.03065762
_cell_length_c 3.33195800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.6659790000000005,
1.217623889595677,
4.921671178710646
],
[
3.3319580000000024,
5.639270573624882,
-3.4743614292075285e-7
],
[
3.3319580000000015,
3.269093033998028,
1.368422390445912
],
[
1.6659790000000005,
1.217623889595677,... | [
[
3.331958,
0,
2.0402358497967084e-16
],
[
2.3311114665325006e-15,
6.0887283208104686,
-3.5153291851272885
],
[
0,
0,
7.03065762
]
] | [
92,
24,
24,
24,
24,
24,
24,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.53225 | 0 | 0.001151 | 187 | 187 | [
"U",
"Cr",
"P"
] |
mp-2604 | mp-2604 | MgTe2 | # generated using pymatgen
data_MgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10889700
_cell_length_b 7.10889700
_cell_length_c 7.10889700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10889700
_cell_length_b 7.10889700
_cell_length_c 7.10889700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
0
],
[
3.5544485,
0,
3.5544485
],
[
3.5544485,
3.5544485,
4.352943978259111e-16
],
[
-2.1764719891295555e-16,
3.5544485,
3.5544485
],
[
2.748903836445,
2.748903836445,
2.7489038364450002
],
[
0.8055446635549998,
4.359993... | [
[
7.108897,
0,
4.352943978259111e-16
],
[
-4.352943978259111e-16,
7.108897,
4.352943978259111e-16
],
[
0,
0,
7.108897
]
] | [
12,
12,
12,
12,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.859484 | 1.5092 | 0 | 205 | 205 | [
"Mg",
"Te"
] |
mp-1187006 | mp-1187006 | ScZn2Cu | # generated using pymatgen
data_ScZn2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43192186
_cell_length_b 4.43192186
_cell_length_c 4.43192186
_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_ScZn2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26768400
_cell_length_b 6.26768400
_cell_length_c 6.26768400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5587712788983867,
1.809324522814424,
4.431921859999998
],
[
1.2793856394491934,
0.9046622614072117,
2.21596093
],
[
3.8381569183475803,
2.7139867842216363,
6.64788279
],
[
0,
0,
0
]
] | [
[
3.8381569183475808,
0,
2.2159609299999996
],
[
1.279385639449193,
3.6186490456288487,
2.2159609299999996
],
[
0,
0,
4.43192186
]
] | [
21,
30,
30,
29
] | [
1,
1,
1
] | -0.264902 | 0 | 0.019353 | 225 | 225 | [
"Cu",
"Sc",
"Zn"
] |
mp-862919 | mp-862919 | PmInHg2 | # generated using pymatgen
data_PmInHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24086192
_cell_length_b 5.24086192
_cell_length_c 5.24086192
_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_PmInHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41169801
_cell_length_b 7.41169801
_cell_length_c 7.41169801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0258130402976593,
2.1395729193971595,
5.24086192
],
[
0,
0,
0
],
[
1.5129065201488294,
1.069786459698579,
2.620430959999999
],
[
4.538719560446489,
3.209359379095739,
7.861292880000001
]
] | [
[
4.538719560446489,
0,
2.6204309600000006
],
[
1.5129065201488296,
4.279145838794318,
2.6204309600000006
],
[
0,
0,
5.24086192
]
] | [
61,
49,
80,
80
] | [
1,
1,
1
] | -0.395505 | 0 | 0.004444 | 225 | 225 | [
"Hg",
"In",
"Pm"
] |
mp-1176702 | mp-1176702 | LiFeF4 | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47394457
_cell_length_b 6.47394457
_cell_length_c 5.40537761
_cell_angle_alpha 83.29784718
_cell_angle_beta 83.29784718
_cell_angle_gamma 46.48023791
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.89728800
_cell_length_b 5.10904800
_cell_length_c 5.40537761
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.29708059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.29705928254119174,
1.3403997502297418,
-0.3143626167183194
],
[
4.12653068981242,
4.021199250689225,
-2.3324442284573843
],
[
2.076341907850256,
5.361599000918968,
1.5981433108466896
],
[
-0.1354530783265497,
2.680799500459484,
2.9215467334345413
],
... | [
[
4.694496129006711,
0,
-2.0159557420447873
],
[
-0.2709061566530994,
5.361599000918968,
-0.6308511031309166
],
[
0,
0,
6.47394457
]
] | [
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.821561 | 0.028 | 0.009662 | 15 | 15 | [
"F",
"Fe",
"Li"
] |
mp-1221141 | mp-1221141 | Na5Br4Cl | # generated using pymatgen
data_Na5Br4Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.21626381
_cell_length_b 15.21626381
_cell_length_c 15.21626381
_cell_angle_alpha 164.05184547
_cell_angle_beta 164.05184547
_cell_angle_gamma 22.62812894
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Na5Br4Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22175400
_cell_length_b 4.22175400
_cell_length_c 29.84111800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.2791399572238475,
3.344127965872448,
8.192872978607797
],
[
0.8197542475994257,
0.8360006405035642,
5.852064738140498
],
[
2.4554794634472255,
2.504143662807007,
2.312922315412308
],
[
0,
0,
0
],
[
1.6434147413760478,
1.6759849435690044,
... | [
[
4.1809335828690415,
0,
-0.5856630470659673
],
[
-0.0820393780457686,
4.1801286063760115,
-0.5856630461857347
],
[
0,
0,
15.216263809999997
]
] | [
11,
11,
11,
11,
11,
35,
35,
35,
35,
17
] | [
1,
1,
1
] | -1.891012 | 4.2333 | 0.006642 | 139 | 139 | [
"Br",
"Cl",
"Na"
] |
mp-622636 | mp-622636 | TmInCu2 | # generated using pymatgen
data_TmInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65418390
_cell_length_b 4.65418390
_cell_length_c 4.65418390
_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_TmInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58200999
_cell_length_b 6.58200999
_cell_length_c 6.58200999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6870943275230212,
1.9000626206794349,
4.6541839
],
[
0,
0,
0
],
[
1.343547163761511,
0.950031310339717,
2.32709195
],
[
4.030641491284533,
2.850093931019152,
6.981275849999999
]
] | [
[
4.030641491284534,
0,
2.32709195
],
[
1.3435471637615104,
3.8001252413588698,
2.3270919500000002
],
[
0,
0,
4.6541839
]
] | [
69,
49,
29,
29
] | [
1,
1,
1
] | -0.322161 | 0 | 0.006462 | 225 | 225 | [
"Cu",
"In",
"Tm"
] |
mp-1239128 | mp-1239128 | ZrCrCuS4 | # generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19783050
_cell_length_b 7.19783050
_cell_length_c 7.19783050
_cell_angle_alpha 119.55908977
_cell_angle_beta 119.49833569
_cell_angle_gamma 90.81825832
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24574600
_cell_length_b 7.25234000
_cell_length_c 10.10632401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.00004119267202116343,
4.33370838644093,
3.5988445321629916
],
[
-3.068739226079566,
4.504606034076047,
1.6693794942938354
],
[
-3.092346022331671,
4.419157210258488,
5.325506565004912
],
[
2.0900496806939928,
1.4730524034194963,
3.593028159240472
],
... | [
[
6.2610140838041115,
0,
-3.5508402603550007
],
[
-4.132803383539733,
5.8922096136779825,
-0.10279089557711459
],
[
0,
0,
7.1978305
]
] | [
40,
40,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.256229 | 0.1885 | 0.002583 | 24 | 24 | [
"Cr",
"Cu",
"S",
"Zr"
] |
mp-850936 | mp-850936 | Ni6OF11 | # generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63113440
_cell_length_b 5.63113440
_cell_length_c 7.35858267
_cell_angle_alpha 72.27675970
_cell_angle_beta 72.27675970
_cell_angle_gamma 72.01130050
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11071400
_cell_length_b 6.62069400
_cell_length_c 7.35858267
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.10530836
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2734919608085837,
1.735448633178803,
2.346759869910687
],
[
2.213657589083711,
1.7203152393715169,
6.04440725757217
],
[
4.443580545213165,
3.469350065682644,
4.742629133800825
],
[
4.41462819229802,
3.4148438008270006,
8.440276521462307
],
[
1... | [
[
5.363869955635042,
0,
1.7142268606864974
],
[
1.277865879195823,
5.209429882026569,
1.7142268606864974
],
[
0,
0,
7.35858267
]
] | [
28,
28,
28,
28,
28,
28,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.157682 | 0.8901 | 0.036234 | 5 | 5 | [
"F",
"Ni",
"O"
] |
mp-1187248 | mp-1187248 | TaOs3 | # generated using pymatgen
data_TaOs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61023386
_cell_length_b 5.61023386
_cell_length_c 4.46260300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999831
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaOs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61023386
_cell_length_b 5.61023386
_cell_length_c 4.46260300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1156507500000012,
3.2390700844476914,
-9.553981919689617e-8
],
[
3.34695225,
1.6195350422238464,
2.8051168822300903
],
[
3.346952250000001,
4.054491402392017,
-1.4123512477941687
],
[
3.34695225,
1.6082274485590389,
-4.743637935954824e-8
],
[
3... | [
[
4.462603,
0,
2.7325562399076876e-16
],
[
1.8601503508420652e-15,
4.858605126671537,
-2.8051170733097295
],
[
0,
0,
5.610233860000001
]
] | [
73,
73,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.114047 | 0 | 0.028154 | 194 | 194 | [
"Os",
"Ta"
] |
mp-862657 | mp-862657 | LiCuPd2 | # generated using pymatgen
data_LiCuPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25432916
_cell_length_b 4.25432916
_cell_length_c 4.25432916
_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_LiCuPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01653000
_cell_length_b 6.01653000
_cell_length_c 6.01653000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.456238085747275,
1.7368226066405612,
4.25432916
],
[
0,
0,
0
],
[
1.228119042873637,
0.8684113033202804,
2.127164580000001
],
[
3.684357128620912,
2.605233909960843,
6.381493740000001
]
] | [
[
3.6843571286209116,
0,
2.1271645800000005
],
[
1.2281190428736373,
3.4736452132811246,
2.1271645800000005
],
[
0,
0,
4.25432916
]
] | [
3,
29,
46,
46
] | [
1,
1,
1
] | -0.297929 | 0 | 0 | 225 | 225 | [
"Li",
"Cu",
"Pd"
] |
mp-1184139 | mp-1184139 | Dy2TlIn | # generated using pymatgen
data_Dy2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35267671
_cell_length_b 5.35267671
_cell_length_c 5.35267671
_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_Dy2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56982800
_cell_length_b 7.56982800
_cell_length_c 7.56982800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.54518466970177,
1.0926105581316166,
2.6763383549999995
],
[
4.63555400910531,
3.277831674394851,
8.029015065
],
[
0,
0,
0
],
[
3.09036933940354,
2.185221116263234,
5.35267671
]
] | [
[
4.63555400910531,
0,
2.6763383550000004
],
[
1.54518466970177,
4.370442232526468,
2.676338355
],
[
0,
0,
5.352676709999999
]
] | [
66,
66,
81,
49
] | [
1,
1,
1
] | -0.3959 | 0 | 0 | 225 | 225 | [
"Dy",
"In",
"Tl"
] |
mp-982069 | mp-982069 | YTmIr2 | # generated using pymatgen
data_YTmIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82624561
_cell_length_b 4.82624561
_cell_length_c 4.82624561
_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_YTmIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82534200
_cell_length_b 6.82534200
_cell_length_c 6.82534200
_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
],
[
2.786434202108749,
1.9703065196412233,
4.826245609999999
],
[
4.179651303163124,
2.955459779461836,
7.2393684149999995
],
[
1.3932171010543748,
0.9851532598206123,
2.413122805
]
] | [
[
4.179651303163125,
0,
2.4131228049999995
],
[
1.393217101054374,
3.9406130392824474,
2.413122805
],
[
0,
0,
4.826245609999999
]
] | [
39,
69,
77,
77
] | [
1,
1,
1
] | -0.866209 | 0 | 0.022934 | 225 | 225 | [
"Ir",
"Tm",
"Y"
] |
mp-126 | mp-126 | Pt | # generated using pymatgen
data_Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81200103
_cell_length_b 2.81200103
_cell_length_c 2.81200103
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt
_... | # generated using pymatgen
data_Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97676999
_cell_length_b 3.97676999
_cell_length_c 3.97676999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt
_... | [
[
0,
0,
0
]
] | [
[
2.4352643274480075,
0,
1.4060005149999997
],
[
0.8117547758160019,
2.295989226560244,
1.4060005149999995
],
[
0,
0,
2.81200103
]
] | [
78
] | [
1,
1,
1
] | 0 | 0 | 0 | 225 | 225 | [
"Pt"
] |
mp-19801 | mp-19801 | EuRhO3 | # generated using pymatgen
data_EuRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41266700
_cell_length_b 5.83691700
_cell_length_c 7.81814500
_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_EuRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41266700
_cell_length_b 5.83691700
_cell_length_c 7.81814500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.13437487094199999,
0.439741652946,
5.86360875
],
[
5.278292129057999,
5.397175347054,
1.9545362500000008
],
[
2.840708370942,
2.4787168470539998,
1.9545362500000003
],
[
2.571958629058,
3.358200152946,
5.863608750000001
],
[
2.7063335,
0,
... | [
[
5.412667,
0,
3.3143026582002534e-16
],
[
-3.5740808604693855e-16,
5.836917,
3.5740808604693855e-16
],
[
0,
0,
7.818145
]
] | [
63,
63,
63,
63,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.205054 | 0 | 0 | 62 | 62 | [
"Eu",
"O",
"Rh"
] |
mp-2632 | mp-2632 | TlF3 | # generated using pymatgen
data_TlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03605300
_cell_length_b 5.90977700
_cell_length_c 7.27018500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | # generated using pymatgen
data_TlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03605300
_cell_length_b 5.90977700
_cell_length_c 7.27018500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | [
[
4.838448352386,
3.7195486362529997,
5.45263875
],
[
2.3204218523859996,
5.145116863747,
1.8175462500000004
],
[
2.715631147614,
0.764660136253,
5.45263875
],
[
0.19760464761399987,
2.1902283637470004,
1.8175462500000001
],
[
1.665921296347,
0... | [
[
5.036053,
0,
3.0836930933932125e-16
],
[
-3.6186947433623236e-16,
5.909777,
3.6186947433623236e-16
],
[
0,
0,
7.270185
]
] | [
81,
81,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.100241 | 1.2696 | 0 | 62 | 62 | [
"F",
"Tl"
] |
mp-1223509 | mp-1223509 | KCSN | # generated using pymatgen
data_KCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20145205
_cell_length_b 6.20145205
_cell_length_c 6.20145205
_cell_angle_alpha 114.04771331
_cell_angle_beta 113.95755682
_cell_angle_gamma 100.74527043
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75077400
_cell_length_b 6.75895800
_cell_length_c 7.91047200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KC... | [
[
0.9725321537698326,
5.13866112231052,
1.5986290909937848
],
[
2.6092462242238237,
2.56933056115526,
-0.9239884656338587
],
[
0.4109363860057005,
1.1673445084941583,
2.1783808228020076
],
[
-1.1166580429710131,
3.9713114751552387,
4.532821800327344
],
... | [
[
5.663205882903941,
0,
-2.5270747247247427
],
[
-3.273428140907982,
5.13866112231052,
-1.1562169367447133
],
[
0,
0,
6.20145205
]
] | [
19,
19,
6,
6,
16,
16,
7,
7
] | [
1,
1,
1
] | -0.624992 | 4.2858 | 0.02387 | 46 | 46 | [
"C",
"K",
"N",
"S"
] |
mp-15986 | mp-15986 | Hf(CuP)2 | # generated using pymatgen
data_Hf(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80306980
_cell_length_b 3.80306980
_cell_length_c 6.13511300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999650
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Hf(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80306980
_cell_length_b 3.80306980
_cell_length_c 6.13511300
_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
],
[
1.9015350005959142,
1.0978516670287748,
2.221825037837001
],
[
-2.1475673096115676e-16,
2.1957033340575496,
3.913287962163
],
[
-2.1475673096115676e-16,
2.1957033340575496,
1.509771552831
],
[
1.9015350005959142,
1.09785166702877... | [
[
3.803070001191828,
0,
1.0773220511115225e-15
],
[
-1.9015350005959144,
3.293555001086324,
2.3287086287519824e-16
],
[
0,
0,
6.135113
]
] | [
72,
29,
29,
15,
15
] | [
1,
1,
1
] | -0.615006 | 0 | 0 | 164 | 164 | [
"Hf",
"Cu",
"P"
] |
mp-636279 | mp-636279 | EuPd3 | # generated using pymatgen
data_EuPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19059100
_cell_length_b 4.19059100
_cell_length_c 4.19059100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_EuPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19059100
_cell_length_b 4.19059100
_cell_length_c 4.19059100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
0,
0,
0
],
[
-1.2829984636714265e-16,
2.0952955,
2.0952955
],
[
2.0952955,
2.0952955,
2.565996927342853e-16
],
[
2.0952955,
0,
2.0952955
]
] | [
[
4.190591,
0,
2.565996927342853e-16
],
[
-2.565996927342853e-16,
4.190591,
2.565996927342853e-16
],
[
0,
0,
4.190591
]
] | [
63,
46,
46,
46
] | [
1,
1,
1
] | -0.528655 | 0 | 0.001832 | 221 | 221 | [
"Eu",
"Pd"
] |
mp-1219291 | mp-1219291 | Si5Mo10P | # generated using pymatgen
data_Si5Mo10P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92935400
_cell_length_b 7.26224747
_cell_length_c 7.26224747
_cell_angle_alpha 96.61402047
_cell_angle_beta 109.83923444
_cell_angle_gamma 70.16076556
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Si5Mo10P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66080800
_cell_length_b 9.66080800
_cell_length_c 4.92935400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9362399968589286,
3.4156114241987807,
1.8956672210303136
],
[
5.018944842270154,
3.4156114241987807,
7.875982224529765
],
[
3.477592419358042,
5.705191398959102,
4.885824722695958
],
[
3.4775924197710415,
1.1260314494384607,
4.88582472286412
],
[
... | [
[
4.636789893163465,
0,
1.6729346502398525
],
[
2.318394945965618,
6.831222848397561,
0.8364673248690612
],
[
0,
0,
7.262247470451165
]
] | [
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
15
] | [
1,
1,
1
] | -0.361325 | 0 | 0.040413 | 97 | 97 | [
"Mo",
"P",
"Si"
] |
mp-5684 | mp-5684 | Ce2CuGe6 | # generated using pymatgen
data_Ce2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99079831
_cell_length_b 10.99079831
_cell_length_c 4.17789400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.43000794
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11328600
_cell_length_b 21.59331999
_cell_length_c 4.17789400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3341150407073745,
4.177894,
7.003639667050427
],
[
4.027247525380634,
1.8728830717306782e-31,
10.150849641762417
],
[
3.128591189714629,
2.088947,
5.433216628510807
],
[
2.890953652729449,
4.177894,
4.18570226158851
],
[
0.8682344317014853,
... | [
[
4.040630092246154,
0,
-0.7696948495739326
],
[
6.718565969348122e-16,
4.177894,
2.558222257138466e-16
],
[
0,
0,
10.99079831
]
] | [
58,
58,
29,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.421019 | 0 | 0.023686 | 38 | 38 | [
"Ce",
"Cu",
"Ge"
] |
mp-90 | mp-90 | Cr | # generated using pymatgen
data_Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87402489
_cell_length_b 2.87402502
_cell_length_c 2.87402586
_cell_angle_alpha 90.00696275
_cell_angle_beta 89.99301906
_cell_angle_gamma 89.99303485
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr
_... | # generated using pymatgen
data_Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87402526
_cell_length_b 2.87402526
_cell_length_c 2.87402526
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr
_... | [
[
1.4371872107981107,
1.4370124237130455,
1.4370133862081855
],
[
0,
0,
0
]
] | [
[
2.87402499877846,
0,
-0.00034925989014932983
],
[
0.0003494228177617677,
2.874024847426091,
0.0003501723065202576
],
[
0,
0,
2.87402586
]
] | [
24,
24
] | [
1,
1,
1
] | 0 | 0 | 0 | 229 | 229 | [
"Cr"
] |
mp-510710 | mp-510710 | Cs2AgSbS4 | # generated using pymatgen
data_Cs2AgSbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09673100
_cell_length_b 7.54271203
_cell_length_c 11.28954208
_cell_angle_alpha 73.20390707
_cell_angle_beta 75.56293074
_cell_angle_gamma 72.07257340
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2AgSbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09673100
_cell_length_b 7.54271203
_cell_length_c 11.28954208
_cell_angle_alpha 73.20390707
_cell_angle_beta 75.56293074
_cell_angle_gamma 72.07257340
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.319197095968933,
5.281518374788865,
9.630260751176582
],
[
2.3897508432991215,
1.7020213079333837,
5.60820460207654
],
[
6.191363709514546,
3.5652157282043144,
4.592284877137062
],
[
2.5175842297535076,
3.4183239545179345,
10.646180476116061
],
[
... | [
[
6.872630860539862,
0,
1.7693320607269079
],
[
1.8363170787281926,
6.983539682722249,
2.1795912125262142
],
[
0,
0,
11.28954208
]
] | [
55,
55,
55,
55,
47,
47,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.902301 | 1.7203 | 0 | 2 | 2 | [
"Ag",
"Cs",
"S",
"Sb"
] |
mp-1187887 | mp-1187887 | ThIn | # generated using pymatgen
data_ThIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50927600
_cell_length_b 3.50927600
_cell_length_c 4.66022800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th... | # generated using pymatgen
data_ThIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50927600
_cell_length_b 3.50927600
_cell_length_c 4.66022800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th... | [
[
1.754638,
1.754638,
2.330114
],
[
0,
0,
0
]
] | [
[
3.509276,
0,
2.1488118103623135e-16
],
[
-2.1488118103623135e-16,
3.509276,
2.1488118103623135e-16
],
[
0,
0,
4.660228
]
] | [
90,
49
] | [
1,
1,
1
] | -0.289252 | 0 | 0 | 123 | 123 | [
"In",
"Th"
] |
mp-1183507 | mp-1183507 | CaCePd2 | # generated using pymatgen
data_CaCePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03098414
_cell_length_b 5.03098414
_cell_length_c 5.03098414
_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_CaCePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11488600
_cell_length_b 7.11488600
_cell_length_c 7.11488600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.904640047517738,
2.053890674505808,
5.030984140000001
],
[
0,
0,
0
],
[
4.356960071276607,
3.080836011758712,
7.546476210000001
],
[
1.4523200237588691,
1.0269453372529045,
2.5154920700000005
]
] | [
[
4.356960071276607,
0,
2.5154920700000005
],
[
1.4523200237588691,
4.107781349011616,
2.5154920700000005
],
[
0,
0,
5.03098414
]
] | [
20,
58,
46,
46
] | [
1,
1,
1
] | -0.654514 | 0 | 0.038869 | 225 | 225 | [
"Ca",
"Ce",
"Pd"
] |
mp-1189752 | mp-1189752 | U(WC)4 | # generated using pymatgen
data_U(WC)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41447100
_cell_length_b 8.41447100
_cell_length_c 3.13134600
_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_U(WC)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41447100
_cell_length_b 8.41447100
_cell_length_c 3.13134600
_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
],
[
1.5656729999999999,
4.2072355,
4.2072355
],
[
3.131346,
3.0439769566050003,
6.9434700087220005
],
[
3.1313459999999997,
5.370494043395,
1.4710009912780007
],
[
3.131346,
1.4710009912780002,
3.0439769566050003
],
[
3.1... | [
[
3.131346,
0,
1.9173964279614341e-16
],
[
-5.152377488334115e-16,
8.414471,
5.152377488334115e-16
],
[
0,
0,
8.414471
]
] | [
92,
92,
74,
74,
74,
74,
74,
74,
74,
74,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.120713 | 0 | 0.070866 | 83 | 83 | [
"C",
"U",
"W"
] |
mp-1225384 | mp-1225384 | Dy4CrSe7 | # generated using pymatgen
data_Dy4CrSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82561935
_cell_length_b 6.82561935
_cell_length_c 11.95306715
_cell_angle_alpha 75.06703733
_cell_angle_beta 75.06703733
_cell_angle_gamma 33.90968824
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy4CrSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.05788601
_cell_length_b 3.98094600
_cell_length_c 11.95306715
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.62845554
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.7169913462099449e-15,
3.851860310008039,
1.4059795788364344
],
[
1.99047300124132,
2.4281930819991717,
8.897127171149473
],
[
-8.623049391711893e-18,
0.01893813294746647,
0.08768514752929005
],
[
1.9904730012413188,
4.864761194903396,
5.36212018024237... | [
[
3.9809460024826424,
0,
2.4376263897594096e-16
],
[
-1.990473001241324,
6.287560739530207,
-1.7588850699071132
],
[
0,
0,
11.95306715
]
] | [
66,
66,
66,
66,
24,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.851871 | 0 | 0.046488 | 8 | 8 | [
"Cr",
"Dy",
"Se"
] |
mp-1018651 | mp-1018651 | Ba2H3I | # generated using pymatgen
data_Ba2H3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53675964
_cell_length_b 4.53675964
_cell_length_c 8.16797900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999481
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2H3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53675964
_cell_length_b 4.53675964
_cell_length_c 8.16797900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.423291778038146e-16,
2.6192993309107226,
2.5772424138700005
],
[
2.2683799979471875,
1.3096496654553609,
5.590736586130002
],
[
9.423291778038146e-16,
2.6192993309107226,
5.2606195468660015
],
[
2.2683799979471875,
1.3096496654553609,
2.907359453134002... | [
[
4.536759995894373,
0,
1.285159511301643e-15
],
[
-2.2683799979471853,
3.9289489963660835,
2.777964085813449e-16
],
[
0,
0,
8.167979
]
] | [
56,
56,
1,
1,
1,
53
] | [
1,
1,
1
] | -1.015178 | 2.376 | 0 | 164 | 164 | [
"Ba",
"H",
"I"
] |
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