material_id stringlengths 4 10 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 17.9 | pretty_formula stringlengths 1 18 | e_above_hull float64 0 0.08 | elements stringlengths 5 40 | cif stringlengths 692 1.73k | spacegroup.number int64 1 229 | atomic_numbers listlengths 1 20 | natoms int64 1 20 | positions listlengths 1 20 | cell listlengths 3 3 | pbc listlengths 3 3 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1219522 | 0.013547 | 0 | RuRh4 | 0.013547 | ['Rh', 'Ru'] | # generated using pymatgen
data_RuRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.15878201
_cell_length_b 11.15878201
_cell_length_c 11.15878124
_cell_angle_alpha 14.01407843
_cell_angle_beta 14.01407843
_cell_angle_gamma 14.01407690
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 166 | [
44,
45,
45,
45,
45
] | 5 | [
[
0,
0,
0
],
[
0.601067,
0.601067,
0.601067
],
[
0.199809,
0.199809,
0.199809
],
[
0.800191,
0.800191,
0.800191
],
[
0.398933,
0.398933,
0.398933
]
] | [
[
2.702214049020476,
0,
10.826654847180452
],
[
1.3306965685145766,
2.3518519105732754,
10.826654847180452
],
[
0,
0,
11.15878124
]
] | [
true,
true,
true
] |
mp-1183187 | -0.211591 | 0 | AlFe2Ge | 0.012932 | ['Al', 'Fe', 'Ge'] | # generated using pymatgen
data_AlFe2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04734487
_cell_length_b 4.04734487
_cell_length_c 4.04734487
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
13,
26,
26,
32
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
]
] | [
[
3.505103475296626,
0,
2.0236724350000004
],
[
1.1683678250988756,
3.3046432481903714,
2.0236724350000004
],
[
0,
0,
4.04734487
]
] | [
true,
true,
true
] |
mp-1095550 | -1.195228 | 0 | HoAsPt | 0 | ['As', 'Ho', 'Pt'] | # generated using pymatgen
data_HoAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27435610
_cell_length_b 4.27435610
_cell_length_c 15.51397100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000160
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 194 | [
67,
67,
67,
67,
33,
33,
33,
33,
78,
78,
78,
78
] | 12 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333333333333,
0.6666666666666666,
0.883902
],
[
0.6666666666666666,
0.3333333333333333,
0.116098
],
[
0.6666666666666666,
0.3333333333333333,
... | [
[
4.2743561,
0,
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],
[
-2.1371781533709915,
3.701700907739707,
2.6172882581404823e-16
],
[
0,
0,
15.513971
]
] | [
true,
true,
true
] |
mp-1222929 | -0.465587 | 0 | LaAlNi4 | 0 | ['Al', 'La', 'Ni'] | # generated using pymatgen
data_LaAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97751731
_cell_length_b 4.97751731
_cell_length_c 4.04785000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.45383475
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 65 | [
57,
13,
28,
28,
28,
28
] | 6 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.16737,
0.83263,
0
],
[
0.83263,
0.16737,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | [
[
4.97751731,
0,
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],
[
-2.2948035567799088,
4.416962214819129,
3.0478503206960215e-16
],
[
0,
0,
4.04785
]
] | [
true,
true,
true
] |
mp-570778 | 0.034978 | 2.6885 | Cl2 | 0.034978 | ['Cl'] | # generated using pymatgen
data_Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.76580900
_cell_length_b 11.76580900
_cell_length_c 8.20352500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 138 | [
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | [
[
0.344483,
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0.639232
],
[
0.844483,
0.893902,
0.360768
],
[
0.106098,
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0.639232
],
[
0.893902,
0.155517,
0.639232
],
[
0.844483,
0.106098,
0.860768
],
[
0.344483,
0.393902,
0.139232
],
[
0.155517,
... | [
[
11.765809,
0,
7.204480165614561e-16
],
[
1.8920863944669215e-15,
11.765809,
7.204480165614561e-16
],
[
0,
0,
8.203525
]
] | [
true,
true,
true
] |
mp-13384 | -0.834633 | 1.8335 | ErAg(PSe3)2 | 0 | ['Ag', 'Er', 'P', 'Se'] | # generated using pymatgen
data_ErAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65356498
_cell_length_b 6.65356498
_cell_length_c 15.23170800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998982
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 163 | [
68,
68,
47,
47,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | [
[
0,
0,
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],
[
0,
0,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.675328
],
[
0.6666666666666666,
0.3333333333333333,
... | [
[
6.65356498,
0,
4.0741335278379615e-16
],
[
-3.326781466211604,
5.762156889494885,
4.0741335278379615e-16
],
[
0,
0,
15.231708
]
] | [
true,
true,
true
] |
mp-21510 | -0.488123 | 0.8731 | K2NaInAs2 | 0 | ['As', 'In', 'K', 'Na'] | # generated using pymatgen
data_K2NaInAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13689991
_cell_length_b 9.13689991
_cell_length_c 9.13689991
_cell_angle_alpha 136.14349355
_cell_angle_beta 135.84269566
_cell_angle_gamma 63.99132720
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 72 | [
19,
19,
19,
19,
11,
11,
49,
49,
33,
33,
33,
33
] | 12 | [
[
0.675925,
0.415291,
0.739366
],
[
0.824075,
0.063441,
0.239366
],
[
0.175925,
0.936559,
0.760634
],
[
0.324075,
0.584709,
0.260634
],
[
0.75,
0,
0.75
],
[
0.25,
0,
0.25
],
[
0.25,
0.5,
0.75
],
[
0.7... | [
[
6.365044815708214,
0,
-6.555085389175643
],
[
-1.03372816419014,
6.245573528090923,
-6.5884108366986345
],
[
0,
0,
9.13689991
]
] | [
true,
true,
true
] |
mp-1220781 | -2.393459 | 3.0399 | NaLi3V4O12 | 0.021836 | ['Li', 'Na', 'O', 'V'] | # generated using pymatgen
data_NaLi3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84307872
_cell_length_b 6.84307872
_cell_length_c 5.92263809
_cell_angle_alpha 75.01420117
_cell_angle_beta 75.01420117
_cell_angle_gamma 82.15137507
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 5 | [
11,
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.712608,
0.287392,
0
],
[
0.916602,
0.083398,
0.5
],
[
0.086403,
0.913597,
0
],
[
0.27254,
0.72746,
0.5
],
[
0.80681,
0.619653,
0.501128
],
[
0.380347,
0.19319,
0.498872
],
[
0.19661,
0.383015,
0.995655
... | [
[
6.610345248514015,
0,
1.7694807327476114
],
[
0.49370503021684875,
6.591882860586223,
1.7694807327476114
],
[
0,
0,
5.92263809
]
] | [
true,
true,
true
] |
mp-1226822 | -0.812253 | 0 | Ce2Y(AlPd)3 | 0.003998 | ['Al', 'Ce', 'Pd', 'Y'] | # generated using pymatgen
data_Ce2Y(AlPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19942288
_cell_length_b 7.19942288
_cell_length_c 4.15664800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.60981178
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 38 | [
58,
58,
39,
13,
13,
13,
46,
46,
46
] | 9 | [
[
0.577812,
0.000195,
0.5
],
[
0.000195,
0.577812,
0.5
],
[
0.419048,
0.419048,
0.5
],
[
0.766592,
0.766592,
0
],
[
0.232142,
0.00125,
0
],
[
0.00125,
0.232142,
0
],
[
0.668954,
0.333373,
0
],
[
0.333... | [
[
7.19942288,
0,
4.4083750928501097e-16
],
[
-3.6658655583084365,
6.196218162191795,
4.4083750928501097e-16
],
[
0,
0,
4.156648
]
] | [
true,
true,
true
] |
mp-20334 | -0.985335 | 0 | CoCu2O3 | 0.071322 | ['Co', 'Cu', 'O'] | # generated using pymatgen
data_CoCu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34675900
_cell_length_b 3.94128900
_cell_length_c 9.63143100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 59 | [
27,
27,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8
] | 12 | [
[
0.194219,
0.5,
0.5
],
[
0.805781,
0,
0
],
[
0.686599,
0,
0.664336
],
[
0.686599,
0,
0.335664
],
[
0.313401,
0.5,
0.835664
],
[
0.313401,
0.5,
0.164336
],
[
0.390311,
0,
0.160244
],
[
0.390311,
0... | [
[
3.346759,
0,
2.0492988484337983e-16
],
[
6.33807610982138e-16,
3.941289,
2.413343479182336e-16
],
[
0,
0,
9.631431
]
] | [
true,
true,
true
] |
mp-997094 | -1.864414 | 1.6597 | SrAuO2 | 0.031812 | ['Sr', 'Au', 'O'] | # generated using pymatgen
data_SrAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13774538
_cell_length_b 6.13774538
_cell_length_c 3.67159854
_cell_angle_alpha 89.98187146
_cell_angle_beta 89.98187146
_cell_angle_gamma 108.52619295
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 12 | [
38,
38,
79,
79,
8,
8,
8,
8
] | 8 | [
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.292856,
0.707144,
0.5
],
[
0.707144,
0.292856,
0.5
],
[
0.751919,
0.751919,
0.223279
],
[
0.248081,
0.248081,
0.776721
]
] | [
[
6.137745072773083,
0,
0.0019419992488151963
],
[
-1.9501965892867206,
5.819677640684637,
0.0019419992488151963
],
[
0,
0,
3.67159854
]
] | [
true,
true,
true
] |
mvc-3973 | -2.439885 | 0.8357 | Ca2BiSbO6 | 0.066753 | ['Bi', 'Ca', 'O', 'Sb'] | # generated using pymatgen
data_Ca2BiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23964000
_cell_length_b 5.76887000
_cell_length_c 5.97263305
_cell_angle_alpha 89.57275988
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 11 | [
20,
20,
20,
20,
83,
83,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.25,
0.488246,
0.443384
],
[
0.75,
0.511754,
0.556616
],
[
0.25,
0.003756,
0.948652
],
[
0.75,
0.996244,
0.051348
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0.5
],
[
... | [
[
8.23964,
0,
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],
[
9.27679259497816e-16,
5.768709617294148,
0.043016604212830344
],
[
0,
0,
5.97263305
]
] | [
true,
true,
true
] |
mp-8560 | -2.177244 | 5.9139 | SF6 | 0 | ['S', 'F'] | # generated using pymatgen
data_SF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18723583
_cell_length_b 5.18723583
_cell_length_c 5.18723583
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 229 | [
16,
9,
9,
9,
9,
9,
9
] | 7 | [
[
0,
0,
0
],
[
0.73337,
0,
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],
[
0.26663,
0,
0.26663
],
[
0,
0.26663,
0.26663
],
[
0,
0.73337,
0.73337
],
[
0.26663,
0.26663,
0
],
[
0.73337,
0.73337,
0
]
] | [
[
4.890572841477959,
0,
-1.7290786096166901
],
[
-2.4452864199258566,
4.235360320247616,
-1.7290786096166901
],
[
0,
0,
5.18723583
]
] | [
true,
true,
true
] |
mp-4475 | -0.412734 | 0 | Tl(CoSe)2 | 0.046464 | ['Tl', 'Co', 'Se'] | # generated using pymatgen
data_Tl(CoSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33830389
_cell_length_b 7.33830389
_cell_length_c 7.33830389
_cell_angle_alpha 149.46589556
_cell_angle_beta 149.46589556
_cell_angle_gamma 43.72597946
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 139 | [
81,
27,
27,
34,
34
] | 5 | [
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.652908,
0.652908,
0
],
[
0.347092,
0.347092,
0
]
] | [
[
3.72823369111803,
0,
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],
[
-0.27776190596043576,
3.7178723457355005,
-6.3206785653441955
],
[
0,
0,
7.33830389
]
] | [
true,
true,
true
] |
mp-20347 | -1.034653 | 0 | NdSnPt | 0.010671 | ['Nd', 'Pt', 'Sn'] | # generated using pymatgen
data_NdSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64940600
_cell_length_b 7.48278500
_cell_length_c 8.12886500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 62 | [
60,
60,
60,
60,
50,
50,
50,
50,
78,
78,
78,
78
] | 12 | [
[
0.75,
0.488122,
0.804631
],
[
0.25,
0.011878,
0.304631
],
[
0.75,
0.988122,
0.695369
],
[
0.25,
0.511878,
0.195369
],
[
0.25,
0.677112,
0.583977
],
[
0.25,
0.177112,
0.916023
],
[
0.75,
0.322888,
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... | [
[
4.649406,
0,
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],
[
1.2033236041160588e-15,
7.482785,
4.581884349478913e-16
],
[
0,
0,
8.128865
]
] | [
true,
true,
true
] |
mp-1224395 | -0.387344 | 0 | Hf(AlFe)6 | 0 | ['Al', 'Fe', 'Hf'] | # generated using pymatgen
data_Hf(AlFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48248296
_cell_length_b 6.48248296
_cell_length_c 6.48248296
_cell_angle_alpha 135.09165044
_cell_angle_beta 99.10092126
_cell_angle_gamma 97.67704175
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 71 | [
72,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26
] | 13 | [
[
0,
0,
0
],
[
0.343731,
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0
],
[
0.656269,
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0
],
[
0.665011,
0,
0.665011
],
[
0.334989,
0,
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],
[
0.816006,
0.316006,
0.5
],
[
0.183994,
0.683994,
0.5
],
[
0.5,
0,
0
... | [
[
6.4008766907763945,
0,
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],
[
-1.6124859453058447,
4.282985225894908,
-4.591134060082259
],
[
0,
0,
6.48248296
]
] | [
true,
true,
true
] |
mp-1147589 | -2.055168 | 0 | Ba2CuSeO2 | 0.047162 | ['Ba', 'Cu', 'O', 'Se'] | # generated using pymatgen
data_Ba2CuSeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05272900
_cell_length_b 4.05272900
_cell_length_c 7.56178200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 123 | [
56,
56,
29,
34,
8,
8
] | 6 | [
[
0.5,
0.5,
0.748754
],
[
0.5,
0.5,
0.251246
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | [
[
4.052729,
0,
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],
[
6.517285297901345e-16,
4.052729,
2.481580798830827e-16
],
[
0,
0,
7.561782
]
] | [
true,
true,
true
] |
mp-1248625 | -2.992132 | 3.3346 | MgMn(SiO3)2 | 0.026166 | ['Mg', 'Mn', 'O', 'Si'] | # generated using pymatgen
data_MgMn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47431510
_cell_length_b 6.88161282
_cell_length_c 6.88169865
_cell_angle_alpha 85.43523048
_cell_angle_beta 74.31265868
_cell_angle_gamma 74.31425770
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 15 | [
12,
12,
25,
25,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.749984,
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],
[
0.250007,
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],
[
0.749994,
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0.104708
],
[
0.249979,
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],
[
0.209549,
0.211985,
0.384199
],
[
0.290456,
0.615797,
0.788009
],
[
0.709547,
... | [
[
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0,
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[
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],
[
0,
0,
6.88169865
]
] | [
true,
true,
true
] |
mp-1106129 | -1.548112 | 1.7887 | Bi4Te2Br2O9 | 0.045569 | ['Bi', 'Br', 'O', 'Te'] | # generated using pymatgen
data_Bi4Te2Br2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57048800
_cell_length_b 5.57048800
_cell_length_c 9.81697700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 99 | [
83,
83,
83,
83,
52,
52,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 17 | [
[
0,
0.5,
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],
[
0.5,
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],
[
0,
0,
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],
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[
0,
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],
[
0.5,
0,
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],
[
0,
0.5,
0.984358
],
[
0.7438... | [
[
5.570488,
0,
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],
[
8.958027922551906e-16,
5.570488,
3.410940149444371e-16
],
[
0,
0,
9.816977
]
] | [
true,
true,
true
] |
mp-557163 | -3.319559 | 5.1521 | TaPbF7 | 0 | ['F', 'Pb', 'Ta'] | # generated using pymatgen
data_TaPbF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43392900
_cell_length_b 4.99580800
_cell_length_c 6.89135022
_cell_angle_alpha 85.97904932
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 11 | [
73,
73,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | [
[
0.75,
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],
[
0.25,
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],
[
0.25,
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],
[
0.75,
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],
[
0.25,
0.645327,
0.949362
],
[
0.469477,
0.673382,
0.211307
],
[
0.969477,
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0.... | [
[
7.433929,
0,
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],
[
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],
[
0,
0,
6.89135022
]
] | [
true,
true,
true
] |
mp-1210309 | -2.016929 | 4.4469 | Na3TbBr6 | 0 | ['Br', 'Na', 'Tb'] | # generated using pymatgen
data_Na3TbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73977000
_cell_length_b 7.38234000
_cell_length_c 13.16935394
_cell_angle_alpha 56.66832378
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 14 | [
11,
11,
11,
11,
11,
11,
65,
65,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | [
[
0.5,
0.5,
0
],
[
0,
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0.5
],
[
0.0663,
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],
[
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],
[
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],
[
0.4337,
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],
[
0.5,
0,
0.5
],
[
0,
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0
],
... | [
[
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],
[
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4.056483720253152
],
[
0,
0,
13.16935394
]
] | [
true,
true,
true
] |
mp-10225 | -1.250903 | 0 | NaVS2 | 0.03289 | ['Na', 'V', 'S'] | # generated using pymatgen
data_NaVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97969335
_cell_length_b 6.97969335
_cell_length_c 6.97969342
_cell_angle_alpha 29.64885799
_cell_angle_beta 29.64885799
_cell_angle_gamma 29.64885676
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 160 | [
11,
23,
16,
16
] | 4 | [
[
0.166212,
0.166212,
0.166212
],
[
0.997757,
0.997757,
0.997757
],
[
0.597725,
0.597725,
0.597725
],
[
0.398306,
0.398306,
0.398306
]
] | [
[
3.4527365789712863,
0,
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],
[
1.6054381930987505,
3.0567888530132663,
6.065865921388955
],
[
0,
0,
6.97969342
]
] | [
true,
true,
true
] |
mp-1219515 | -0.82429 | 0.652 | Ru2SeS3 | 0.024427 | ['Ru', 'S', 'Se'] | # generated using pymatgen
data_Ru2SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74848100
_cell_length_b 5.74666300
_cell_length_c 5.74974968
_cell_angle_alpha 89.20557135
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 4 | [
44,
44,
44,
44,
34,
34,
16,
16,
16,
16,
16,
16
] | 12 | [
[
0.503135,
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],
[
0.003135,
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],
[
0.995068,
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],
[
0.495068,
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],
[
0.383658,
0.382722,
0.366884
],
[
0.883658,
0.617278,
0.633116
],
[
0.617213,
... | [
[
5.748481,
0,
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],
[
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5.746110613180318,
0.07967720292225158
],
[
0,
0,
5.74974968
]
] | [
true,
true,
true
] |
mp-862866 | -0.741593 | 0 | PaTe3 | 0 | ['Pa', 'Te'] | # generated using pymatgen
data_PaTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70213151
_cell_length_b 6.70213151
_cell_length_c 5.66066000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999511
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 194 | [
91,
91,
52,
52,
52,
52,
52,
52
] | 8 | [
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.3333333333333333,
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0.75
],
[
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0.75
],
[
0.351117,
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0.75
],
[
0.824442,
0.648883,
0.75
],
[
0.175558,
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0.25
],
... | [
[
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0,
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],
[
-3.3510652596298733,
5.804216433166208,
4.1038719505930583e-16
],
[
0,
0,
5.66066
]
] | [
true,
true,
true
] |
mp-1219977 | -0.611664 | 0 | PrCuGe | 0 | ['Cu', 'Ge', 'Pr'] | # generated using pymatgen
data_PrCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23897608
_cell_length_b 4.23897608
_cell_length_c 4.15710900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000132
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 187 | [
59,
29,
32
] | 3 | [
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0,
0,
0.5
]
] | [
[
4.23897608,
0,
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],
[
-2.119488124575173,
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],
[
0,
0,
4.157109
]
] | [
true,
true,
true
] |
mp-557296 | -2.567813 | 0.2077 | Sr2MnSbO6 | 0.019964 | ['Mn', 'O', 'Sb', 'Sr'] | # generated using pymatgen
data_Sr2MnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74008525
_cell_length_b 5.74008525
_cell_length_c 5.74008525
_cell_angle_alpha 121.64546057
_cell_angle_beta 121.64546057
_cell_angle_gamma 87.17284948
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 139 | [
38,
38,
25,
51,
8,
8,
8,
8,
8,
8
] | 10 | [
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
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],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.737297,
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0
],
[
0.246481,
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0.492961
],
[
0.246481,
0.753519,
0
],
[
0.753519,
0.753519,
0.507039
... | [
[
4.886597234841657,
0,
-3.0116019228486075
],
[
-1.523477567652239,
4.643043036244931,
-3.0116019228486075
],
[
0,
0,
5.74008525
]
] | [
true,
true,
true
] |
mp-7376 | -0.500925 | 0 | Sr3(AlSn)2 | 0.004529 | ['Sr', 'Al', 'Sn'] | # generated using pymatgen
data_Sr3(AlSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57473288
_cell_length_b 10.57473288
_cell_length_c 10.57473288
_cell_angle_alpha 155.38474341
_cell_angle_beta 152.74732976
_cell_angle_gamma 37.04895311
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 71 | [
38,
38,
38,
13,
13,
50,
50
] | 7 | [
[
0.182346,
0.182346,
0
],
[
0.817654,
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0
],
[
0,
0.5,
0.5
],
[
0.436636,
0.936636,
0.5
],
[
0.563364,
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0.5
],
[
0.358385,
0.358385,
0
],
[
0.641615,
0.641615,
0
]
] | [
[
4.8423324740744516,
0,
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],
[
-0.2329522622673572,
4.3984537416921485,
-9.613756467117936
],
[
0,
0,
10.57473288
]
] | [
true,
true,
true
] |
mp-559094 | -1.066808 | 0.0685 | Cu2H3ClO3 | 0.041061 | ['Cl', 'Cu', 'H', 'O'] | # generated using pymatgen
data_Cu2H3ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17330000
_cell_length_b 5.74176400
_cell_length_c 5.80105846
_cell_angle_alpha 89.40057715
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 11 | [
29,
29,
29,
29,
1,
1,
1,
1,
1,
1,
17,
17,
8,
8,
8,
8,
8,
8
] | 18 | [
[
0.25,
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],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
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],
[
0.75,
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],
[
0.959622,
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],
[
0.25,
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],
[
0.75,
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],
[
0.540378... | [
[
6.1733,
0,
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],
[
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5.741449780809965,
0.06006867847055037
],
[
0,
0,
5.80105846
]
] | [
true,
true,
true
] |
mp-1205575 | -2.894615 | 0 | Sr2ScOsO6 | 0 | ['O', 'Os', 'Sc', 'Sr'] | # generated using pymatgen
data_Sr2ScOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72410718
_cell_length_b 5.72410718
_cell_length_c 5.72410718
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 225 | [
38,
38,
21,
76,
8,
8,
8,
8,
8,
8
] | 10 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
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0.243459,
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],
[
0.243459,
0.756541,
0.756541
],
[
0.243459,
0.756541,
0.243459
],
[
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0.2434... | [
[
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0,
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],
[
1.6524074106216349,
4.6737139413338475,
2.8620535900000004
],
[
0,
0,
5.72410718
]
] | [
true,
true,
true
] |
mp-1187051 | -0.416091 | 0 | Sm2CdIn | 0 | ['Cd', 'In', 'Sm'] | # generated using pymatgen
data_Sm2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41378205
_cell_length_b 5.41378205
_cell_length_c 5.41378205
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
62,
62,
48,
49
] | 4 | [
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
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0,
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],
[
1.562824261950732,
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],
[
0,
0,
5.41378205
]
] | [
true,
true,
true
] |
mp-1019378 | -1.333715 | 3.7523 | Al3GaN4 | 0.018787 | ['Al', 'Ga', 'N'] | # generated using pymatgen
data_Al3GaN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43157100
_cell_length_b 4.43157100
_cell_length_c 4.43157100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 215 | [
13,
13,
13,
31,
7,
7,
7,
7
] | 8 | [
[
0.5,
0.5,
0
],
[
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],
[
0,
0.5,
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],
[
0,
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],
[
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],
[
0.744051,
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0.744051
],
[
0.255949,
0.744051,
0.744051
],
[
0.255949,
0.255949,
0.25... | [
[
4.431571,
0,
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],
[
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4.431571,
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],
[
0,
0,
4.431571
]
] | [
true,
true,
true
] |
mp-1189929 | -2.418342 | 2.5122 | Li2PtF6 | 0.001012 | ['F', 'Li', 'Pt'] | # generated using pymatgen
data_Li2PtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74930900
_cell_length_b 4.73384400
_cell_length_c 10.46205334
_cell_angle_alpha 63.16877099
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 14 | [
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3,
3,
3,
78,
78,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | [
[
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],
[
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],
[
0,
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],
[
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],
[
... | [
[
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],
[
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],
[
0,
0,
10.46205334
]
] | [
true,
true,
true
] |
mp-29364 | -2.198206 | 2.9218 | Li5SbO5 | 0 | ['Li', 'Sb', 'O'] | # generated using pymatgen
data_Li5SbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31822342
_cell_length_b 5.31822342
_cell_length_c 5.87935709
_cell_angle_alpha 72.59971515
_cell_angle_beta 72.59971515
_cell_angle_gamma 44.97075560
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 12 | [
3,
3,
3,
3,
3,
51,
8,
8,
8,
8,
8
] | 11 | [
[
0.711344,
0.711344,
0.6583
],
[
0,
0,
0.5
],
[
0.311406,
0.311406,
0.860757
],
[
0.688594,
0.688594,
0.139243
],
[
0.288656,
0.288656,
0.3417
],
[
0,
0,
0
],
[
0.856099,
0.856099,
0.826243
],
[
0.5,... | [
[
5.074855356745819,
0,
1.5903909749318754
],
[
3.4444955659366676,
3.7268763312101427,
1.5903909749318754
],
[
0,
0,
5.87935709
]
] | [
true,
true,
true
] |
mp-3827 | -1.00159 | 0 | KFeS2 | 0.004089 | ['K', 'Fe', 'S'] | # generated using pymatgen
data_KFeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64715640
_cell_length_b 6.64715640
_cell_length_c 5.37102030
_cell_angle_alpha 78.46385042
_cell_angle_beta 78.46385042
_cell_angle_gamma 116.23401461
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 15 | [
19,
19,
26,
26,
16,
16,
16,
16
] | 8 | [
[
0.641882,
0.358118,
0.75
],
[
0.358118,
0.641882,
0.25
],
[
0.99792,
0.00208,
0.25
],
[
0.00208,
0.99792,
0.75
],
[
0.296671,
0.084434,
0.402758
],
[
0.915566,
0.703329,
0.097242
],
[
0.084434,
0.296671,
0.... | [
[
6.512875349235919,
0,
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],
[
-3.2702105799728054,
5.632341260729753,
1.3293392687256604
],
[
0,
0,
5.3710203
]
] | [
true,
true,
true
] |
mp-1186253 | -0.200196 | 0 | Nd2MgCd | 0.01325 | ['Cd', 'Mg', 'Nd'] | # generated using pymatgen
data_Nd2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46980471
_cell_length_b 5.46980471
_cell_length_c 5.46980471
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
60,
60,
12,
48
] | 4 | [
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
[
4.736989832599774,
0,
2.7349023550000005
],
[
1.5789966108665916,
4.466076844057372,
2.7349023550000005
],
[
0,
0,
5.46980471
]
] | [
true,
true,
true
] |
mp-4574 | -3.207074 | 0 | YbTaO4 | 0 | ['Yb', 'Ta', 'O'] | # generated using pymatgen
data_YbTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58313800
_cell_length_b 5.05917600
_cell_length_c 5.52807324
_cell_angle_alpha 84.34325453
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 13 | [
70,
70,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | [
[
0.773784,
0,
0.75
],
[
0.226216,
0,
0.25
],
[
0.711715,
0.5,
0.25
],
[
0.288285,
0.5,
0.75
],
[
0.561369,
0.280587,
0.01587
],
[
0.561369,
0.719413,
0.48413
],
[
0.438631,
0.719413,
0.98413
],
[
0.4... | [
[
5.583138,
0,
3.418686040448978e-16
],
[
8.096156453719765e-16,
5.034539159900367,
0.49867549208448797
],
[
0,
0,
5.52807324
]
] | [
true,
true,
true
] |
mp-1184112 | -0.181006 | 0 | Er2MgOs | 0.052676 | ['Er', 'Mg', 'Os'] | # generated using pymatgen
data_Er2MgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95701794
_cell_length_b 4.95701794
_cell_length_c 4.95701794
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
68,
68,
12,
76
] | 4 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
4.292903463055206,
0,
2.4785089700000005
],
[
1.430967821018402,
4.047388199607399,
2.4785089700000005
],
[
0,
0,
4.95701794
]
] | [
true,
true,
true
] |
mp-551131 | -1.501035 | 0 | Co2AsClO4 | 0 | ['As', 'Cl', 'Co', 'O'] | # generated using pymatgen
data_Co2AsClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71263200
_cell_length_b 4.99458800
_cell_length_c 6.95958971
_cell_angle_alpha 88.50540921
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 11 | [
27,
27,
27,
27,
33,
33,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | [
[
0,
0,
0
],
[
0.25,
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],
[
0.5,
0,
0
],
[
0.75,
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],
[
0.75,
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0.760081
],
[
0.25,
0.489921,
0.239919
],
[
0.25,
0.834326,
0.767455
],
[
0.75,
0.165674,
... | [
[
6.712632,
0,
4.110301646327048e-16
],
[
8.029177567312126e-16,
4.9928888004448195,
0.13027170121207624
],
[
0,
0,
6.95958971
]
] | [
true,
true,
true
] |
mp-1228329 | -0.729637 | 0 | Ba2PtAu | 0.006256 | ['Au', 'Ba', 'Pt'] | # generated using pymatgen
data_Ba2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44637868
_cell_length_b 6.44637868
_cell_length_c 4.84685200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.11544761
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 38 | [
56,
56,
78,
79
] | 4 | [
[
0.137252,
0.862748,
0.5
],
[
0.863329,
0.136671,
0
],
[
0.423862,
0.576138,
0.5
],
[
0.575558,
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0
]
] | [
[
6.44637868,
0,
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],
[
-4.873655463603795,
4.219393381523394,
3.9472685082768694e-16
],
[
0,
0,
4.846852
]
] | [
true,
true,
true
] |
mp-7121 | -0.345447 | 0 | Dy(AlSi)2 | 0.023948 | ['Dy', 'Al', 'Si'] | # generated using pymatgen
data_Dy(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21513612
_cell_length_b 4.21513612
_cell_length_c 6.55666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000195
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 164 | [
66,
13,
13,
14,
14
] | 5 | [
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.354779
],
[
0.3333333333333333,
0.6666666666666666,
0.645221
],
[
0.6666666666666666,
0.3333333333333333,
0.740696
],
[
0.3333333333333333,
0.6666666666666666,
0.259304
]
] | [
[
4.21513612,
0,
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],
[
-2.107568184237931,
3.650414888600567,
2.581026478664197e-16
],
[
0,
0,
6.556662
]
] | [
true,
true,
true
] |
mp-1079307 | -0.719393 | 0 | Dy3(CoGe2)2 | 0.007275 | ['Co', 'Dy', 'Ge'] | # generated using pymatgen
data_Dy3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70432638
_cell_length_b 5.70432638
_cell_length_c 8.00740058
_cell_angle_alpha 73.56770493
_cell_angle_beta 73.56770493
_cell_angle_gamma 42.99322886
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 12 | [
66,
66,
66,
27,
27,
32,
32,
32,
32
] | 9 | [
[
0.376557,
0.376557,
0.693264
],
[
0.623443,
0.623443,
0.306736
],
[
0,
0,
0
],
[
0.309096,
0.309096,
0.371571
],
[
0.690904,
0.690904,
0.628429
],
[
0.09829,
0.09829,
0.599791
],
[
0.90171,
0.90171,
0.40020... | [
[
5.471331337340391,
0,
1.6136520215340444
],
[
3.8741057029759123,
3.863518034788049,
1.6136520215340444
],
[
0,
0,
8.00740058
]
] | [
true,
true,
true
] |
mp-1219582 | -3.223603 | 5.4953 | RbAlNiF6 | 0 | ['Al', 'F', 'Ni', 'Rb'] | # generated using pymatgen
data_RbAlNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15251844
_cell_length_b 7.15251844
_cell_length_c 7.15251844
_cell_angle_alpha 120.30071011
_cell_angle_beta 119.52020841
_cell_angle_gamma 90.15648464
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 74 | [
37,
37,
13,
13,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | [
[
0.621193,
0.871193,
0.75
],
[
0.378807,
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0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.048756,
0.798756,
0.25
],
[
0.663875,
0.413875,
0.25
],
[
... | [
[
6.223992532201973,
0,
-3.524264035743363
],
[
-2.0658449434199904,
5.819617431622618,
-3.6087196696114066
],
[
0,
0,
7.15251844
]
] | [
true,
true,
true
] |
mp-1207143 | -0.20816 | 0 | LaCd2Cu | 0.076967 | ['Cd', 'Cu', 'La'] | # generated using pymatgen
data_LaCd2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05825866
_cell_length_b 5.05825866
_cell_length_c 5.05825866
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 216 | [
57,
48,
48,
29
] | 4 | [
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
]
] | [
[
4.380580498472633,
0,
2.5291293300000004
],
[
1.4601934994908778,
4.130050901338061,
2.5291293300000004
],
[
0,
0,
5.05825866
]
] | [
true,
true,
true
] |
mp-1225505 | -0.386353 | 0 | Er2InAg | 0.011913 | ['Ag', 'Er', 'In'] | # generated using pymatgen
data_Er2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66906800
_cell_length_b 3.66906800
_cell_length_c 7.37895600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 123 | [
68,
68,
49,
47
] | 4 | [
[
0,
0,
0.765503
],
[
0,
0,
0.234497
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | [
[
3.669068,
0,
2.246656191026991e-16
],
[
5.900311354003757e-16,
3.669068,
2.246656191026991e-16
],
[
0,
0,
7.378956
]
] | [
true,
true,
true
] |
mp-2498 | -0.029181 | 0 | PrOs2 | 0.022335 | ['Pr', 'Os'] | # generated using pymatgen
data_PrOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47059525
_cell_length_b 5.47059525
_cell_length_c 5.47059525
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | 227 | [
59,
59,
76,
76,
76,
76
] | 6 | [
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.625,
0.125,
0.125
],
[
0.125,
0.125,
0.125
]
] | [
[
4.737674460322482,
0,
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],
[
1.579224820107494,
4.466722317264458,
2.7352976250000003
],
[
0,
0,
5.47059525
]
] | [
true,
true,
true
] |
mp-1217205 | -1.524383 | 0 | Ti5CuS10 | 0.009471 | ['Cu', 'S', 'Ti'] | # generated using pymatgen
data_Ti5CuS10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89328200
_cell_length_b 6.81035673
_cell_length_c 8.33334770
_cell_angle_alpha 107.92552878
_cell_angle_beta 110.63875203
_cell_angle_gamma 89.94005710
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 2 | [
22,
22,
22,
22,
22,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | [
[
0.305521,
0.60118,
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],
[
0.694479,
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0.8992
],
[
0.5,
0,
0.5
],
[
0.097876,
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],
[
0.902124,
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],
[
0,
0.5,
0.5
],
[
0.38305,
0.346068,
0.601012
],
[
0.1... | [
[
5.515059137070454,
0,
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],
[
-0.7818752894877277,
6.432418927994123,
-2.0960955503811602
],
[
0,
0,
8.3333477
]
] | [
true,
true,
true
] |
mp-25972 | -2.389876 | 1.0953 | MnPO4 | 0.052522 | ['Mn', 'O', 'P'] | # generated using pymatgen
data_MnPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29690857
_cell_length_b 6.22656601
_cell_length_c 5.44837395
_cell_angle_alpha 77.04571076
_cell_angle_beta 56.26324962
_cell_angle_gamma 46.69103962
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | 43 | [
25,
25,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | [
[
0.288504,
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],
[
0.038504,
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0.038504
],
[
0.635513,
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0.635513
],
[
0.385513,
0.614487,
0.385513
],
[
0.253864,
0.92841,
0.303781
],
[
0.596142,
0.028617,
0.859225
],
[
0.32159,
... | [
[
6.068095050245485,
0,
4.052542059019956
],
[
4.203698607893742,
4.376150778083979,
1.3958318875690299
],
[
0,
0,
5.44837395
]
] | [
true,
true,
true
] |
mp-755352 | -3.167899 | 4.4196 | Li2HfO3 | 0 | ['Li', 'Hf', 'O'] | # generated using pymatgen
data_Li2HfO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26663162
_cell_length_b 5.26663162
_cell_length_c 5.41137379
_cell_angle_alpha 78.47069047
_cell_angle_beta 78.47069047
_cell_angle_gamma 117.83917274
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 15 | [
3,
3,
3,
3,
72,
72,
8,
8,
8,
8,
8,
8
] | 12 | [
[
0.924192,
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0.25
],
[
0.241825,
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0.25
],
[
0.075808,
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0.75
],
[
0.758175,
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0.75
],
[
0.590778,
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0.25
],
[
0.409222,
0.590778,
0.75
],
[
0.197108,
0.348128,
0.5153... | [
[
5.160364635448003,
0,
1.052637378208382
],
[
-2.724841232076266,
4.3823057208231715,
1.052637378208382
],
[
0,
0,
5.41137379
]
] | [
true,
true,
true
] |
mp-776331 | -2.207413 | 0 | Zr5N5O2 | 0.05133 | ['Zr', 'N', 'O'] | # generated using pymatgen
data_Zr5N5O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52583513
_cell_length_b 5.52583513
_cell_length_c 9.25826218
_cell_angle_alpha 75.04193980
_cell_angle_beta 75.04193980
_cell_angle_gamma 32.74625665
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 8 | [
40,
40,
40,
40,
40,
7,
7,
7,
7,
7,
8,
8
] | 12 | [
[
0.121004,
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],
[
0.706524,
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],
[
0.30117,
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],
[
0.895946,
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],
[
0.004206,
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0.495377
],
[
0.513032,
0.513032,
0.988247
],
[
0.660437,
... | [
[
5.338592316190937,
0,
1.4262839708309156
],
[
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],
[
0,
0,
9.25826218
]
] | [
true,
true,
true
] |
mp-27791 | -3.112903 | 4.1268 | SrBe3O4 | 0 | ['Be', 'O', 'Sr'] | # generated using pymatgen
data_SrBe3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62219227
_cell_length_b 4.62219227
_cell_length_c 8.98741200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000380
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 190 | [
38,
38,
4,
4,
4,
4,
4,
4,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | [
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0.3333333333333333,
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],
[
0,
0,
8.987412
]
] | [
true,
true,
true
] |
mp-20324 | -2.195956 | 0 | Ba2LuCu3O7 | 0.0403 | ['Ba', 'Cu', 'Lu', 'O'] | # generated using pymatgen
data_Ba2LuCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81890300
_cell_length_b 3.89846900
_cell_length_c 11.80187100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 47 | [
56,
56,
71,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | 13 | [
[
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[
0.5,
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[
0,
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[
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[
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[
0,
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[
0,
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[
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],
[
0,
0,
11.801871
]
] | [
true,
true,
true
] |
mp-849493 | -2.891395 | 3.702 | Li2FeF4 | 0.028642 | ['F', 'Fe', 'Li'] | # generated using pymatgen
data_Li2FeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37266900
_cell_length_b 5.63266500
_cell_length_c 5.86708683
_cell_angle_alpha 61.54574892
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 4 | [
3,
3,
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | 14 | [
[
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],
[
0.702947,
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],
[
0.202947,
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[
0.152902,
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],
[
0.172162,
0.254955,
0.496885
],
[
0.672162,
0.745045,
0.503115
],
[
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... | [
[
5.372669,
0,
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],
[
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],
[
0,
0,
5.86708683
]
] | [
true,
true,
true
] |
mp-753348 | -1.426732 | 0.235 | Fe(CoO2)2 | 0.016975 | ['Co', 'Fe', 'O'] | # generated using pymatgen
data_Fe(CoO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93989310
_cell_length_b 5.93989310
_cell_length_c 5.93989310
_cell_angle_alpha 60.86450801
_cell_angle_beta 88.64537120
_cell_angle_gamma 119.30660125
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 74 | [
26,
26,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | [
[
0.5,
0,
0
],
[
0.5,
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],
[
0.5,
0,
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],
[
0.121612,
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[
0.878388,
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],
[
0,
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0.5
],
[
0.741293,
0.481052,
0.277655
],
[
0.741293,
0.018948,
0.739758... | [
[
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[
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],
[
0,
0,
5.9398931
]
] | [
true,
true,
true
] |
mp-1185443 | -0.399021 | 0 | LiYbPb2 | 0.01226 | ['Li', 'Pb', 'Yb'] | # generated using pymatgen
data_LiYbPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32193454
_cell_length_b 5.32193454
_cell_length_c 5.32193454
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
3,
70,
82,
82
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
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[
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],
[
0,
0,
5.32193454
]
] | [
true,
true,
true
] |
mp-1207880 | -0.535804 | 0 | USnRh2 | 0.001478 | ['Rh', 'Sn', 'U'] | # generated using pymatgen
data_USnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41804000
_cell_length_b 7.01680400
_cell_length_c 9.85251100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 62 | [
92,
92,
92,
92,
50,
50,
50,
50,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | [
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[
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[
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[... | [
[
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[
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],
[
0,
0,
9.852511
]
] | [
true,
true,
true
] |
mp-23177 | -0.692099 | 2.4641 | HgBr | 0 | ['Hg', 'Br'] | # generated using pymatgen
data_HgBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66579404
_cell_length_b 6.66579404
_cell_length_c 6.66579404
_cell_angle_alpha 136.31053051
_cell_angle_beta 136.31053051
_cell_angle_gamma 63.50061387
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 139 | [
80,
80,
35,
35
] | 4 | [
[
0.884055,
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0
],
[
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0
],
[
0.656804,
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0
],
[
0.343196,
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] | [
[
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[
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],
[
0,
0,
6.66579404
]
] | [
true,
true,
true
] |
mp-1183051 | 0.053216 | 0 | AcLa3 | 0.053216 | ['Ac', 'La'] | # generated using pymatgen
data_AcLa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63804165
_cell_length_b 7.63804165
_cell_length_c 6.25778400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999695
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 194 | [
89,
89,
57,
57,
57,
57,
57,
57
] | 8 | [
[
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],
[
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0.25
],
[
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],
[
0.163489,
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],
[
0.836511,
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],
... | [
[
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],
[
0,
0,
6.257784
]
] | [
true,
true,
true
] |
mp-1079700 | -0.754651 | 0 | Dy6CoTe2 | 0 | ['Co', 'Dy', 'Te'] | # generated using pymatgen
data_Dy6CoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35091429
_cell_length_b 8.35091429
_cell_length_c 3.89122400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000227
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 189 | [
66,
66,
66,
66,
66,
66,
27,
52,
52
] | 9 | [
[
0,
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],
[
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],
[
0.401826,
0,
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],
[
0,
0.76394,
0
],
[
0.23606,
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],
[
0.76394,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333333333333,
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... | [
[
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[
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],
[
0,
0,
3.891224
]
] | [
true,
true,
true
] |
mp-1220417 | -0.197017 | 0 | Nb6PdRh | 0.017379 | ['Nb', 'Pd', 'Rh'] | # generated using pymatgen
data_Nb6PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18900200
_cell_length_b 5.18900200
_cell_length_c 5.18900200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 200 | [
41,
41,
41,
41,
41,
41,
46,
45
] | 8 | [
[
0,
0.5,
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],
[
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],
[
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0,
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],
[
0,
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],
[
0.5,
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0
],
[
0.248018,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
5.189002,
0,
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],
[
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5.189002,
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],
[
0,
0,
5.189002
]
] | [
true,
true,
true
] |
mp-29562 | -1.376332 | 0 | Tl2MoCl6 | 0 | ['Cl', 'Mo', 'Tl'] | # generated using pymatgen
data_Tl2MoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11543452
_cell_length_b 7.11543452
_cell_length_c 7.11543452
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
81,
81,
42,
17,
17,
17,
17,
17,
17
] | 9 | [
[
0.25,
0.25,
0.25
],
[
0.75,
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],
[
0,
0,
0
],
[
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[
0.238003,
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[
0.761997,
0.238003,
0.238003
],
[
0.761997,
0.761997,
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],
[
0.238... | [
[
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0,
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[
2.054049017761578,
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3.557717260000001
],
[
0,
0,
7.11543452
]
] | [
true,
true,
true
] |
mp-9274 | -0.461998 | 1.4027 | Rb3Sb2Au3 | 0 | ['Rb', 'Sb', 'Au'] | # generated using pymatgen
data_Rb3Sb2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28966327
_cell_length_b 8.28966327
_cell_length_c 8.28966308
_cell_angle_alpha 47.35309048
_cell_angle_beta 47.35309048
_cell_angle_gamma 47.35308810
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 166 | [
37,
37,
37,
51,
51,
79,
79,
79
] | 8 | [
[
0.5,
0.5,
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],
[
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],
[
0.081781,
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0.081781
],
[
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],
[
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0.752265
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
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... | [
[
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0,
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],
[
2.4625402478424516,
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5.616067844070455
],
[
0,
0,
8.28966308
]
] | [
true,
true,
true
] |
mp-1184689 | -0.422468 | 0 | Ho2NiRu | 0 | ['Ho', 'Ni', 'Ru'] | # generated using pymatgen
data_Ho2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77485168
_cell_length_b 4.77485168
_cell_length_c 4.77485168
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
67,
67,
28,
44
] | 4 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
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0,
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],
[
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],
[
0,
0,
4.77485168
]
] | [
true,
true,
true
] |
mp-1187927 | -0.364178 | 0 | YbAlHg2 | 0.023466 | ['Al', 'Hg', 'Yb'] | # generated using pymatgen
data_YbAlHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02314798
_cell_length_b 5.02314798
_cell_length_c 5.02314798
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
70,
13,
80,
80
] | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
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],
[
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],
[
0,
0,
5.02314798
]
] | [
true,
true,
true
] |
mp-18881 | -2.149664 | 0.0735 | KCr4O8 | 0.032879 | ['Cr', 'K', 'O'] | # generated using pymatgen
data_KCr4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19296529
_cell_length_b 7.19296529
_cell_length_c 7.19296529
_cell_angle_alpha 92.50468430
_cell_angle_beta 92.50468430
_cell_angle_gamma 155.86686320
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 87 | [
19,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | 13 | [
[
0.5,
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0
],
[
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[
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],
[
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],
[
0.651881,
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[
0.797736,
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],
[
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... | [
[
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],
[
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],
[
0,
0,
7.19296529
]
] | [
true,
true,
true
] |
mp-1215267 | -3.726962 | 0 | ZrU4O10 | 0.036117 | ['O', 'U', 'Zr'] | # generated using pymatgen
data_ZrU4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.61194877
_cell_length_b 15.61194877
_cell_length_c 15.61194846
_cell_angle_alpha 13.99654849
_cell_angle_beta 13.99654849
_cell_angle_gamma 13.99654689
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 166 | [
40,
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 15 | [
[
0,
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[
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],
[
0.200429,
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[
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],
[
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],
[
0.04789,
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0.04789
],
[
0.850183,
0.850183,
0.8501... | [
[
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[
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],
[
0,
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]
] | [
true,
true,
true
] |
mp-972246 | -0.404259 | 0 | Tb2ReC2 | 0 | ['C', 'Re', 'Tb'] | # generated using pymatgen
data_Tb2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15645300
_cell_length_b 6.59178900
_cell_length_c 9.90454000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 62 | [
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65,
65,
65,
65,
65,
65,
75,
75,
75,
75,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | [
[
0.75,
0.817805,
0.054821
],
[
0.25,
0.682195,
0.554821
],
[
0.75,
0.317805,
0.445179
],
[
0.25,
0.182195,
0.945179
],
[
0.75,
0.470051,
0.783919
],
[
0.25,
0.029949,
0.283919
],
[
0.75,
0.970051,
0.716081
... | [
[
5.156453,
0,
3.1574168307018834e-16
],
[
1.0600405192789305e-15,
6.591789,
4.036306649752366e-16
],
[
0,
0,
9.90454
]
] | [
true,
true,
true
] |
mp-1113274 | -3.121153 | 0 | Rb2CeAgF6 | 0.058826 | ['Ag', 'Ce', 'F', 'Rb'] | # generated using pymatgen
data_Rb2CeAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70261144
_cell_length_b 6.70261144
_cell_length_c 6.70261144
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 225 | [
37,
37,
58,
47,
9,
9,
9,
9,
9,
9
] | 10 | [
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.740761,
0.259239,
0.259239
],
[
0.259239,
0.259239,
0.740761
],
[
0.259239,
0.740761,
0.740761
],
[
0.259239,
0.7407... | [
[
5.804631778736198,
0,
3.351305720000001
],
[
1.934877259578733,
5.472659324047062,
3.351305720000001
],
[
0,
0,
6.70261144
]
] | [
true,
true,
true
] |
mp-755786 | -1.721172 | 0.2082 | Li5Fe3(NiO5)2 | 0.044943 | ['Fe', 'Li', 'Ni', 'O'] | # generated using pymatgen
data_Li5Fe3(NiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16873781
_cell_length_b 5.09475180
_cell_length_c 7.82961565
_cell_angle_alpha 110.08357656
_cell_angle_beta 102.97698570
_cell_angle_gamma 98.50346752
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 2 | [
3,
3,
3,
3,
3,
26,
26,
26,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.221036,
0.898663,
0.413059
],
[
0.385574,
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0.774978
],
[
0.5,
0.5,
0.5
],
[
0.614426,
0.71195,
0.225022
],
[
0.778964,
0.101337,
0.586941
],
[
0,
0.5,
0
],
[
0.686815,
0.889201,
0.882571
],
[
... | [
[
5.0367300216047735,
0,
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],
[
-1.176263293587246,
4.638123284030799,
-1.7494893454645217
],
[
0,
0,
7.82961565
]
] | [
true,
true,
true
] |
mp-22957 | -3.592471 | 6.2488 | SrClF | 0 | ['Sr', 'Cl', 'F'] | # generated using pymatgen
data_SrClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18117600
_cell_length_b 4.18117600
_cell_length_c 7.01969000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 129 | [
38,
38,
17,
17,
9,
9
] | 6 | [
[
0,
0.5,
0.798826
],
[
0.5,
0,
0.201174
],
[
0.5,
0,
0.643007
],
[
0,
0.5,
0.356993
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | [
[
4.181176,
0,
2.5602319025358667e-16
],
[
6.723843827884359e-16,
4.181176,
2.5602319025358667e-16
],
[
0,
0,
7.01969
]
] | [
true,
true,
true
] |
mp-776473 | -2.688408 | 3.0655 | VOF3 | 0.025669 | ['F', 'O', 'V'] | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46281000
_cell_length_b 5.52763180
_cell_length_c 10.89258904
_cell_angle_alpha 91.75705130
_cell_angle_beta 91.67764443
_cell_angle_gamma 118.34329524
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 1 | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | [
[
0.957269,
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0.026227
],
[
0.976389,
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0.520992
],
[
0.460378,
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0.777849
],
[
0.523741,
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0.272483
],
[
0.774188,
0.69557,
0.595178
],
[
0.751495,
0.683704,
0.108852
],
[
0.747716,
... | [
[
5.460468416520843,
0,
-0.1599305107799953
],
[
-2.6303513760094703,
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-0.16948561498589088
],
[
0,
0,
10.89258904
]
] | [
true,
true,
true
] |
mp-1540553 | -1.999396 | 1.6461 | Rb2Ti(TeO4)3 | 0 | ['O', 'Rb', 'Te', 'Ti'] | # generated using pymatgen
data_Rb2Ti(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23085508
_cell_length_b 7.27516287
_cell_length_c 7.23088270
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.40599182
_cell_angle_gamma 120.20290077
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 166 | [
37,
37,
22,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | [
[
0.261753,
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],
[
0.738247,
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],
[
0,
0.497336,
0
],
[
0.499998,
0.497332,
0.999997
],
[
0.500002,
0.997334,
0.000003
],
[
0,
0.497334,
0.5
],
[
0.651841,
0.823255,
0.929367... | [
[
6.287565303140825,
0,
3.570964540106978
],
[
-4.2089411366240705,
5.934038194472657,
4.454752461010586e-16
],
[
0,
0,
7.2308827
]
] | [
true,
true,
true
] |
mp-1186122 | -0.05964 | 0 | NaCd2Rh | 0 | ['Cd', 'Na', 'Rh'] | # generated using pymatgen
data_NaCd2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76500592
_cell_length_b 4.76500592
_cell_length_c 4.76500592
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
11,
48,
48,
45
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
]
] | [
[
4.126616175903241,
0,
2.3825029600000005
],
[
1.3755387253010805,
3.8906110417803736,
2.3825029600000005
],
[
0,
0,
4.76500592
]
] | [
true,
true,
true
] |
mp-2463 | -0.175061 | 0 | LuFe2 | 0 | ['Lu', 'Fe'] | # generated using pymatgen
data_LuFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05312789
_cell_length_b 5.05312789
_cell_length_c 5.05312789
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 227 | [
71,
71,
26,
26,
26,
26
] | 6 | [
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.125,
0.125
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.125,
0.625
]
] | [
[
4.376137121311658,
0,
2.5265639450000004
],
[
1.458712373770553,
4.125861645175535,
2.5265639450000004
],
[
0,
0,
5.05312789
]
] | [
true,
true,
true
] |
mp-2133 | -1.790896 | 0.7316 | ZnO | 0 | ['Zn', 'O'] | # generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28910296
_cell_length_b 3.28910296
_cell_length_c 5.30682100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001938
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn... | 186 | [
30,
30,
8,
8
] | 4 | [
[
0.6666666666666666,
0.3333333333333333,
0.500548
],
[
0.3333333333333333,
0.6666666666666666,
0.000548
],
[
0.6666666666666666,
0.3333333333333333,
0.879762
],
[
0.3333333333333333,
0.6666666666666666,
0.379762
]
] | [
[
3.28910296,
0,
2.0139947060150425e-16
],
[
-1.6445524434722214,
2.848446162761429,
2.0139947060150425e-16
],
[
0,
0,
5.306821
]
] | [
true,
true,
true
] |
mp-1227425 | -0.718782 | 2.0872 | BiBPbS4 | 0.004932 | ['B', 'Bi', 'Pb', 'S'] | # generated using pymatgen
data_BiBPbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13828788
_cell_length_b 6.32229900
_cell_length_c 9.40673388
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.65816915
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 4 | [
83,
83,
5,
5,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | [
[
0.684867,
0.250384,
0.849974
],
[
0.315133,
0.750384,
0.150026
],
[
0.159118,
0.249793,
0.19611
],
[
0.840882,
0.749793,
0.80389
],
[
0.733524,
0.309608,
0.444347
],
[
0.266476,
0.809608,
0.555653
],
[
0.393971,
... | [
[
5.849071383113058,
0,
-1.8619726241281822
],
[
1.016703221992795e-15,
6.322299,
3.871291616801256e-16
],
[
0,
0,
9.40673388
]
] | [
true,
true,
true
] |
mp-1030504 | -0.899977 | 1.1583 | MoW3Se8 | 0.063224 | ['Mo', 'Se', 'W'] | # generated using pymatgen
data_MoW3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32132763
_cell_length_b 3.32132763
_cell_length_c 37.87051200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999271
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 156 | [
42,
74,
74,
74,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | [
[
0,
0,
0.09392
],
[
0,
0,
0.469656
],
[
0.3333333333333333,
0.6666666666666666,
0.281799
],
[
0.3333333333333333,
0.6666666666666666,
0.657541
],
[
0,
0,
0.326257
],
[
0,
0,
0.702
],
[
0.3333333333333333,
0.6666... | [
[
3.32132763,
0,
2.0337266254995822e-16
],
[
-1.6606634490285044,
2.8763543131648732,
2.0337266254995822e-16
],
[
0,
0,
37.870512
]
] | [
true,
true,
true
] |
mp-7650 | -3.000575 | 3.4968 | RbScO2 | 0 | ['Rb', 'Sc', 'O'] | # generated using pymatgen
data_RbScO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28499155
_cell_length_b 3.28499155
_cell_length_c 12.88091400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999087
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 194 | [
37,
37,
21,
21,
8,
8,
8,
8
] | 8 | [
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0.416042
],
[
0.6666666666666666,
0.3333333333333333,
... | [
[
3.28499155,
0,
2.0114771934668013e-16
],
[
-1.6424953216714684,
2.8448863952465206,
2.0114771934668013e-16
],
[
0,
0,
12.880914
]
] | [
true,
true,
true
] |
mp-1112120 | -2.44135 | 4.088 | Cs2RbScCl6 | 0.00592 | ['Cl', 'Cs', 'Rb', 'Sc'] | # generated using pymatgen
data_Cs2RbScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98380690
_cell_length_b 7.98380690
_cell_length_c 7.98380690
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 225 | [
55,
55,
37,
21,
17,
17,
17,
17,
17,
17
] | 10 | [
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.778222,
0.221778,
0.221778
],
[
0.221778,
0.221778,
0.778222
],
[
0.221778,
0.778222,
0.778222
],
[
0.221778,
0.7782... | [
[
6.914179594309487,
0,
3.991903450000001
],
[
2.3047265314364958,
6.518751036637187,
3.991903450000001
],
[
0,
0,
7.9838069
]
] | [
true,
true,
true
] |
mp-1188827 | -0.76631 | 0.8051 | MgCu2SiSe4 | 0 | ['Cu', 'Mg', 'Se', 'Si'] | # generated using pymatgen
data_MgCu2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56238600
_cell_length_b 6.85209200
_cell_length_c 8.01150000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 31 | [
12,
12,
29,
29,
29,
29,
14,
14,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | [
[
0.994614,
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0.5
],
[
0.494614,
0.346432,
0
],
[
0.006777,
0.178496,
0.753102
],
[
0.006777,
0.178496,
0.246898
],
[
0.506777,
0.821504,
0.746898
],
[
0.506777,
0.821504,
0.253102
],
[
0.497973,
0.32354,... | [
[
6.562386,
0,
4.0183025048347014e-16
],
[
1.1019004342868081e-15,
6.852092,
4.195696267631593e-16
],
[
0,
0,
8.0115
]
] | [
true,
true,
true
] |
mp-11660 | -1.801066 | 1.0259 | Hf3N4 | 0.069184 | ['Hf', 'N'] | # generated using pymatgen
data_Hf3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81544892
_cell_length_b 5.81544892
_cell_length_c 5.81544892
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 220 | [
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
7,
7,
7,
7
] | 14 | [
[
0.875,
0.25,
0.125
],
[
0.125,
0.875,
0.25
],
[
0.375,
0.625,
0.75
],
[
0.25,
0.125,
0.875
],
[
0.75,
0.375,
0.625
],
[
0.625,
0.75,
0.375
],
[
0.5,
0,
0.633666
],
[
0.133666,
0.5,
0
],
... | [
[
5.4828578227865785,
0,
-1.9384829729036017
],
[
-2.7414289104816914,
4.748294160397726,
-1.9384829729036017
],
[
0,
0,
5.81544892
]
] | [
true,
true,
true
] |
mp-1189057 | -0.908794 | 0 | LuGePd2 | 0 | ['Ge', 'Lu', 'Pd'] | # generated using pymatgen
data_LuGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58133400
_cell_length_b 7.19786900
_cell_length_c 7.20564700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 62 | [
71,
71,
71,
71,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | [
[
0.355821,
0.75,
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],
[
0.144179,
0.75,
0.523225
],
[
0.644179,
0.25,
0.976775
],
[
0.855821,
0.25,
0.476775
],
[
0.638257,
0.75,
0.380179
],
[
0.861743,
0.75,
0.880179
],
[
0.361743,
0.25,
0.619821
... | [
[
5.581334,
0,
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],
[
1.1575056168305322e-15,
7.197869,
4.40742361576598e-16
],
[
0,
0,
7.205647
]
] | [
true,
true,
true
] |
mp-758265 | -2.106953 | 0 | LiCu2F6 | 0 | ['Cu', 'F', 'Li'] | # generated using pymatgen
data_LiCu2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67194100
_cell_length_b 4.67194100
_cell_length_c 9.06660600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 136 | [
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.66869
],
[
0.5,
0.5,
0.33131
],
[
0,
0,
0.83131
],
[
0,
0,
0.16869
],
[
0.689719,
0.310281,
0.5
],
[
0.69764,
0.30236,
0.828517
],
[
0.697... | [
[
4.671941,
0,
2.8607387957276425e-16
],
[
7.513054140052915e-16,
4.671941,
2.8607387957276425e-16
],
[
0,
0,
9.066606
]
] | [
true,
true,
true
] |
mp-30750 | -0.535697 | 0 | CeAl4Ni | 0 | ['Ce', 'Al', 'Ni'] | # generated using pymatgen
data_CeAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06557407
_cell_length_b 8.06557407
_cell_length_c 6.59465200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.40380133
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 63 | [
58,
58,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28
] | 12 | [
[
0.885518,
0.114482,
0.25
],
[
0.114482,
0.885518,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.922617,
0.077383,
0.75
],
[
0.077383,
0.922617,
0.25
],
[
0.310807,
0.689193,
0.947536
],
[
0.689193... | [
[
8.06557407,
0,
4.938739734055695e-16
],
[
-7.013240058350017,
3.983459421484173,
4.938739734055695e-16
],
[
0,
0,
6.594652
]
] | [
true,
true,
true
] |
mp-1069533 | -1.975276 | 2.0914 | Hf2SN2 | 0.020992 | ['Hf', 'N', 'S'] | # generated using pymatgen
data_Hf2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34501901
_cell_length_b 6.34501901
_cell_length_c 6.34501901
_cell_angle_alpha 147.87617353
_cell_angle_beta 141.78793596
_cell_angle_gamma 50.75575584
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 71 | [
72,
72,
16,
7,
7
] | 5 | [
[
0.825671,
0.325671,
0.5
],
[
0.174329,
0.674329,
0.5
],
[
0,
0,
0
],
[
0.720588,
0.720588,
0
],
[
0.279412,
0.279412,
0
]
] | [
[
3.924862834102917,
0,
-4.985450628653241
],
[
-0.33649780511698246,
3.3571470038979454,
-5.373602093440849
],
[
0,
0,
6.34501901
]
] | [
true,
true,
true
] |
mp-1224091 | -0.479758 | 0 | InCuTe2 | 0.001383 | ['Cu', 'In', 'Te'] | # generated using pymatgen
data_InCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46045500
_cell_length_b 4.46045500
_cell_length_c 6.29288300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 115 | [
49,
29,
52,
52
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.216232
],
[
0.5,
0,
0.783768
]
] | [
[
4.460455,
0,
2.7312409692454036e-16
],
[
7.1729587133634e-16,
4.460455,
2.7312409692454036e-16
],
[
0,
0,
6.292883
]
] | [
true,
true,
true
] |
mp-1014219 | -0.199203 | 0 | HfZn | 0.000045 | ['Hf', 'Zn'] | # generated using pymatgen
data_HfZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30356000
_cell_length_b 3.30356000
_cell_length_c 3.30356000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | 221 | [
72,
30
] | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
3.30356,
0,
2.0228470898956152e-16
],
[
5.312529660565749e-16,
3.30356,
2.0228470898956152e-16
],
[
0,
0,
3.30356
]
] | [
true,
true,
true
] |
mp-1217066 | -0.262511 | 0 | Ti2Be3Ga | 0.0368 | ['Be', 'Ga', 'Ti'] | # generated using pymatgen
data_Ti2Be3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65736164
_cell_length_b 4.65736164
_cell_length_c 4.71500047
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.40356810
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 166 | [
22,
22,
4,
4,
4,
31
] | 6 | [
[
0.500463,
0.750231,
0.749306
],
[
0.999537,
0.999769,
0.000694
],
[
0.25,
0.375,
0.375
],
[
0.25,
0.875,
0.375
],
[
0.75,
0.375,
0.375
],
[
0.75,
0.375,
0.875
]
] | [
[
4.049695584727631,
0,
2.3002137111105636
],
[
-2.6781046861331372,
3.8103507365930533,
2.851811512448834e-16
],
[
0,
0,
4.71500047
]
] | [
true,
true,
true
] |
mp-491 | -2.28369 | 0 | La3Se4 | 0.0059 | ['La', 'Se'] | # generated using pymatgen
data_La3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87751949
_cell_length_b 7.87751949
_cell_length_c 7.87751949
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 220 | [
57,
57,
57,
57,
57,
57,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | [
[
0.875,
0.125,
0.75
],
[
0.375,
0.25,
0.625
],
[
0.125,
0.75,
0.875
],
[
0.75,
0.875,
0.125
],
[
0.25,
0.625,
0.375
],
[
0.625,
0.375,
0.25
],
[
0.65088,
0.65088,
0.65088
],
[
0.5,
0,
0.34912... | [
[
7.4269966006167305,
0,
-2.625839829417892
],
[
-3.7134982990735286,
6.431967730667691,
-2.625839829417892
],
[
0,
0,
7.87751949
]
] | [
true,
true,
true
] |
mp-1222686 | -1.302845 | 0 | LiCuRu2(RhO4)2 | 0.042248 | ['Cu', 'Li', 'O', 'Rh', 'Ru'] | # generated using pymatgen
data_LiCuRu2(RhO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14588261
_cell_length_b 6.14588261
_cell_length_c 6.14588261
_cell_angle_alpha 125.16103615
_cell_angle_beta 118.74297299
_cell_angle_gamma 86.74627335
_symmetry_Int_Tables_number 1
_chemical_formula_str... | 44 | [
3,
29,
44,
44,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | [
[
0.37991,
0.37991,
0
],
[
0.131963,
0.631963,
0.5
],
[
0.75002,
0.027241,
0.277221
],
[
0.75002,
0.472799,
0.722779
],
[
0.751609,
0.998932,
0.752677
],
[
0.246255,
0.998932,
0.247323
],
[
0.982797,
0.766308,
... | [
[
5.388622230453367,
0,
-2.955439648066627
],
[
-1.54329823201904,
4.7815977035082575,
-3.539269278361266
],
[
0,
0,
6.14588261
]
] | [
true,
true,
true
] |
mp-864769 | -0.269358 | 0 | LiYb2Tl | 0 | ['Li', 'Yb', 'Tl'] | # generated using pymatgen
data_LiYb2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43979934
_cell_length_b 5.43979934
_cell_length_c 5.43979934
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
3,
70,
70,
81
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
]
] | [
[
4.711004419929823,
0,
2.7198996700000007
],
[
1.5703348066432745,
4.441577562042901,
2.7198996700000007
],
[
0,
0,
5.43979934
]
] | [
true,
true,
true
] |
mp-1213025 | -0.986485 | 0 | ErSbRh | 0 | ['Er', 'Rh', 'Sb'] | # generated using pymatgen
data_ErSbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50734400
_cell_length_b 7.17315900
_cell_length_c 7.89480500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 62 | [
68,
68,
68,
68,
51,
51,
51,
51,
45,
45,
45,
45
] | 12 | [
[
0.25,
0.512517,
0.193777
],
[
0.75,
0.487483,
0.806223
],
[
0.75,
0.987483,
0.693777
],
[
0.25,
0.012517,
0.306223
],
[
0.25,
0.682869,
0.589357
],
[
0.75,
0.317131,
0.410643
],
[
0.75,
0.817131,
0.089357
... | [
[
4.507344,
0,
2.7599522011280136e-16
],
[
1.1535319457631812e-15,
7.173159,
4.392293104562515e-16
],
[
0,
0,
7.894805
]
] | [
true,
true,
true
] |
mp-20381 | -0.721542 | 0 | HfGaPd | 0 | ['Ga', 'Hf', 'Pd'] | # generated using pymatgen
data_HfGaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20419758
_cell_length_b 7.20419758
_cell_length_c 6.94632000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999617
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 190 | [
72,
72,
72,
72,
72,
72,
31,
31,
31,
31,
31,
31,
46,
46,
46,
46,
46,
46
] | 18 | [
[
0.61201,
0.591446,
0.25
],
[
0.020564,
0.408554,
0.75
],
[
0.408554,
0.020564,
0.25
],
[
0.979436,
0.38799,
0.25
],
[
0.38799,
0.979436,
0.75
],
[
0.591446,
0.61201,
0.75
],
[
0.268373,
0.268373,
0.5
],
... | [
[
7.20419758,
0,
4.411298753386054e-16
],
[
-3.6020983729458997,
6.2390183589486545,
4.411298753386054e-16
],
[
0,
0,
6.94632
]
] | [
true,
true,
true
] |
mp-568182 | -0.734934 | 0 | Ce(CoAs)2 | 0 | ['As', 'Ce', 'Co'] | # generated using pymatgen
data_Ce(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83614512
_cell_length_b 5.83614512
_cell_length_c 5.83614512
_cell_angle_alpha 139.52750647
_cell_angle_beta 139.52750647
_cell_angle_gamma 58.57142021
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 139 | [
58,
27,
27,
33,
33
] | 5 | [
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.366496,
0.366496,
0
],
[
0.633504,
0.633504,
0
]
] | [
[
3.788142110039572,
0,
-4.4396586823589
],
[
-0.5148102463041115,
3.7529976093990998,
-4.4396586823589
],
[
0,
0,
5.83614512
]
] | [
true,
true,
true
] |
mp-23950 | -0.376 | 5.135 | K(BH)3 | 0.047474 | ['B', 'H', 'K'] | # generated using pymatgen
data_K(BH)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29314570
_cell_length_b 6.29314570
_cell_length_c 6.29314570
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
19,
19,
5,
5,
5,
5,
5,
5,
1,
1,
1,
1,
1,
1
] | 14 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.862558,
0.137442,
0.862558
],
[
0.862558,
0.862558,
0.137442
],
[
0.137442,
0.862558,
0.862558
],
[
0.137442,
0.137442,
0.862558
],
[
0.137442,
0.862558,
0.1374... | [
[
5.450024045916804,
0,
3.146572850000001
],
[
1.8166746819722681,
5.138331947330021,
3.146572850000001
],
[
0,
0,
6.2931457
]
] | [
true,
true,
true
] |
mp-972176 | -0.504297 | 0 | Zr5Al3C | 0.038036 | ['Al', 'C', 'Zr'] | # generated using pymatgen
data_Zr5Al3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33852433
_cell_length_b 8.33852433
_cell_length_c 5.62451100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000265
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 193 | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
13,
13,
13,
13,
13,
13,
6,
6
] | 18 | [
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.22386,
0,
0.25
],
[
0,
0.22386,
0.25
],
[
0.77614,
0.77614,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
... | [
[
8.33852433,
0,
5.105873565173414e-16
],
[
-4.169262498997388,
7.221373707021124,
5.105873565173414e-16
],
[
0,
0,
5.624511
]
] | [
true,
true,
true
] |
mp-1188586 | -0.636324 | 0 | Pr2Ge5Ru3 | 0 | ['Ge', 'Pr', 'Ru'] | # generated using pymatgen
data_Pr2Ge5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55455860
_cell_length_b 8.55455860
_cell_length_c 8.55455860
_cell_angle_alpha 139.66109337
_cell_angle_beta 108.38194242
_cell_angle_gamma 85.55058445
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 72 | [
59,
59,
59,
59,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44,
44,
44
] | 20 | [
[
0.868024,
0.636212,
0.231812
],
[
0.131976,
0.363788,
0.768188
],
[
0.4044,
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0.268188
],
[
0.5956,
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0.731812
],
[
0.5,
0.75,
0.25
],
[
0.5,
0.25,
0.75
],
[
0.211435,
0.961435,
0.75
],
... | [
[
8.118066061074662,
0,
-2.69767979361185
],
[
-1.467473386140134,
5.339443233742584,
-6.5205322371294905
],
[
0,
0,
8.5545586
]
] | [
true,
true,
true
] |
mp-1187338 | 0.024898 | 0 | TbHo3 | 0.024898 | ['Ho', 'Tb'] | # generated using pymatgen
data_TbHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99063400
_cell_length_b 4.99063400
_cell_length_c 4.99063400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 221 | [
65,
67,
67,
67
] | 4 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | [
[
4.990634,
0,
3.055881976907976e-16
],
[
8.02555157164631e-16,
4.990634,
3.055881976907976e-16
],
[
0,
0,
4.990634
]
] | [
true,
true,
true
] |
mp-29976 | -1.163867 | 2.6404 | Na3BS3 | 0 | ['B', 'Na', 'S'] | # generated using pymatgen
data_Na3BS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83143939
_cell_length_b 6.83143939
_cell_length_c 8.44995169
_cell_angle_alpha 65.82252828
_cell_angle_beta 65.82252828
_cell_angle_gamma 58.69666747
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 15 | [
11,
11,
11,
11,
11,
11,
5,
5,
16,
16,
16,
16,
16,
16
] | 14 | [
[
0.381599,
0.812017,
0.995629
],
[
0.812017,
0.381599,
0.495629
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.618401,
0.187983,
0.004371
],
[
0.187983,
0.618401,
0.504371
],
[
0.921931,
0.078069,
0.25
],
[
... | [
[
6.232193891051354,
0,
2.797914123697464
],
[
2.6345789541572633,
5.647940724721661,
2.797914123697464
],
[
0,
0,
8.44995169
]
] | [
true,
true,
true
] |
mp-1651584 | -2.079758 | 3.869 | LiFePH2O5 | 0.040876 | ['Fe', 'H', 'Li', 'O', 'P'] | # generated using pymatgen
data_LiFePH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80716312
_cell_length_b 5.75962113
_cell_length_c 8.40097100
_cell_angle_alpha 103.21941717
_cell_angle_beta 90.00495601
_cell_angle_gamma 90.03583807
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 4 | [
3,
3,
26,
26,
15,
15,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.084281,
0.120315,
0.422868
],
[
0.58466,
0.381829,
0.577239
],
[
0.508388,
0.505851,
0.026526
],
[
0.007615,
0.993728,
0.9734
],
[
0.588251,
0.063167,
0.217691
],
[
0.088751,
0.436808,
0.782595
],
[
0.633015,
... | [
[
4.807163102016347,
0,
-0.00041581332285004277
],
[
-0.0037165272596312695,
5.606998349281511,
-1.3171147481225842
],
[
0,
0,
8.400971
]
] | [
true,
true,
true
] |
mp-1113712 | -2.171835 | 0 | Rb2AgPdF6 | 0 | ['Ag', 'F', 'Pd', 'Rb'] | # generated using pymatgen
data_Rb2AgPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25341620
_cell_length_b 6.25341620
_cell_length_c 6.25341620
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 225 | [
37,
37,
47,
46,
9,
9,
9,
9,
9,
9
] | 10 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.237004,
0.237004,
0.762996
],
[
0.237004,
0.762996,
0.762996
],
[
0.762996,
0.762996,
0.237004
],
[
0.237004,
0.7629... | [
[
5.41561728963715,
0,
3.126708100000001
],
[
1.8052057632123835,
5.105892946418053,
3.126708100000001
],
[
0,
0,
6.2534162
]
] | [
true,
true,
true
] |
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