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-755568 | -1.91439 | 3.0727 | GaBiO3 | 0.051113 | ['Ga', 'Bi', 'O'] | # generated using pymatgen
data_GaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64157234
_cell_length_b 5.64157234
_cell_length_c 5.64157261
_cell_angle_alpha 59.33723539
_cell_angle_beta 59.33723539
_cell_angle_gamma 59.33722595
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 161 | [
31,
31,
83,
83,
8,
8,
8,
8,
8,
8
] | 10 | [
[
0.489056,
0.489056,
0.489056
],
[
0.989056,
0.989056,
0.989056
],
[
0.213569,
0.213569,
0.213569
],
[
0.713569,
0.713569,
0.713569
],
[
0.273891,
0.817614,
0.678767
],
[
0.817614,
0.678767,
0.273891
],
[
0.678767,
... | [
[
4.852789594350375,
0,
2.877111680212952
],
[
1.6389885466477334,
4.5676343320139825,
2.877111680212952
],
[
0,
0,
5.64157261
]
] | [
true,
true,
true
] |
mp-1096882 | -0.548073 | 0 | Cr3N2 | 0.032212 | ['Cr', 'N'] | # generated using pymatgen
data_Cr3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48768064
_cell_length_b 5.48768064
_cell_length_c 5.48768050
_cell_angle_alpha 50.95083713
_cell_angle_beta 50.95083713
_cell_angle_gamma 50.95083296
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 167 | [
24,
24,
24,
24,
24,
24,
7,
7,
7,
7
] | 10 | [
[
0.75,
0.42467,
0.07533
],
[
0.07533,
0.75,
0.42467
],
[
0.42467,
0.07533,
0.75
],
[
0.57533,
0.92467,
0.25
],
[
0.25,
0.57533,
0.92467
],
[
0.92467,
0.25,
0.57533
],
[
0.340644,
0.340644,
0.340644
],
[
... | [
[
4.261763980214921,
0,
3.457167421976188
],
[
1.6471643859113148,
3.930582871387236,
3.457167421976188
],
[
0,
0,
5.4876805
]
] | [
true,
true,
true
] |
mp-1183305 | -0.515338 | 0 | BaSrHg2 | 0.016308 | ['Ba', 'Hg', 'Sr'] | # generated using pymatgen
data_BaSrHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83723860
_cell_length_b 5.83723860
_cell_length_c 5.83723860
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
56,
38,
80,
80
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
5.055196915551111,
0,
2.9186193000000005
],
[
1.6850656385170373,
4.766085358959346,
2.9186193000000005
],
[
0,
0,
5.8372386
]
] | [
true,
true,
true
] |
mp-1221656 | -0.468009 | 0 | MnAl2Ni | 0 | ['Al', 'Mn', 'Ni'] | # generated using pymatgen
data_MnAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80449500
_cell_length_b 2.80449500
_cell_length_c 6.40694500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 123 | [
25,
13,
13,
28
] | 4 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.735938
],
[
0,
0,
0.264062
],
[
0.5,
0.5,
0.5
]
] | [
[
2.804495,
0,
1.7172579124873782e-16
],
[
4.509971930404879e-16,
2.804495,
1.7172579124873782e-16
],
[
0,
0,
6.406945
]
] | [
true,
true,
true
] |
mp-632286 | 0.058885 | 0 | Sb | 0.058885 | ['Sb'] | # generated using pymatgen
data_Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34376400
_cell_length_b 3.16464100
_cell_length_c 4.40773884
_cell_angle_alpha 88.34043171
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb
_... | 11 | [
51,
51
] | 2 | [
[
0.75,
0.043352,
0.763535
],
[
0.25,
0.956648,
0.236465
]
] | [
[
4.343764,
0,
2.659788339425752e-16
],
[
5.086996212460984e-16,
3.163313577782071,
0.09165079105274393
],
[
0,
0,
4.40773884
]
] | [
true,
true,
true
] |
mp-1216765 | -0.135247 | 0 | V2Co9W | 0.007859 | ['Co', 'V', 'W'] | # generated using pymatgen
data_V2Co9W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73741210
_cell_length_b 6.73741210
_cell_length_c 6.73741222
_cell_angle_alpha 43.69409715
_cell_angle_beta 43.69409715
_cell_angle_gamma 43.69409535
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 160 | [
23,
23,
27,
27,
27,
27,
27,
27,
27,
27,
27,
74
] | 12 | [
[
0.781911,
0.781911,
0.781911
],
[
0.999731,
0.999731,
0.999731
],
[
0.281591,
0.765984,
0.281591
],
[
0.765984,
0.281591,
0.281591
],
[
0.281591,
0.281591,
0.765984
],
[
0.718405,
0.230827,
0.718405
],
[
0.230827,
... | [
[
4.654257668102694,
0,
4.871407123628005
],
[
1.953065680495312,
4.224647782805581,
4.871407123628005
],
[
0,
0,
6.73741222
]
] | [
true,
true,
true
] |
mp-1185750 | -0.234271 | 0 | Mg2AgHg | 0 | ['Ag', 'Hg', 'Mg'] | # generated using pymatgen
data_Mg2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81793145
_cell_length_b 4.81793145
_cell_length_c 4.81793145
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
12,
12,
47,
80
] | 4 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
4.172451029391995,
0,
2.4089657250000003
],
[
1.3908170097973318,
3.9338245560691605,
2.4089657250000003
],
[
0,
0,
4.81793145
]
] | [
true,
true,
true
] |
mp-1222453 | -3.135026 | 0.0002 | LiLa4CuO8 | 0.046671 | ['Cu', 'La', 'Li', 'O'] | # generated using pymatgen
data_LiLa4CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03221085
_cell_length_b 7.03221085
_cell_length_c 7.56149593
_cell_angle_alpha 74.43248294
_cell_angle_beta 74.43248294
_cell_angle_gamma 31.48770029
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 12 | [
3,
57,
57,
57,
57,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | [
[
0,
0,
0
],
[
0.361507,
0.361507,
0.309797
],
[
0.36429,
0.36429,
0.826815
],
[
0.638493,
0.638493,
0.690203
],
[
0.63571,
0.63571,
0.173185
],
[
0,
0,
0.5
],
[
0.998933,
0.998933,
0.259324
],
[
0.00... | [
[
6.774233293861137,
0,
1.8872606389158368
],
[
5.699323276794714,
3.661686893529084,
1.8872606389158368
],
[
0,
0,
7.56149593
]
] | [
true,
true,
true
] |
mp-1095673 | -0.337199 | 0 | CrCoSi | 0.079815 | ['Co', 'Cr', 'Si'] | # generated using pymatgen
data_CrCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60066500
_cell_length_b 5.75563000
_cell_length_c 6.71716100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 62 | [
24,
24,
24,
24,
27,
27,
27,
27,
14,
14,
14,
14
] | 12 | [
[
0.25,
0.026084,
0.321616
],
[
0.25,
0.526084,
0.178384
],
[
0.75,
0.973916,
0.678384
],
[
0.75,
0.473916,
0.821616
],
[
0.25,
0.145538,
0.942252
],
[
0.25,
0.645538,
0.557748
],
[
0.75,
0.854462,
0.057748
... | [
[
3.600665,
0,
2.204771433525952e-16
],
[
9.25575896615834e-16,
5.75563,
3.52430692828824e-16
],
[
0,
0,
6.717161
]
] | [
true,
true,
true
] |
mp-1221275 | -0.278449 | 0 | Na2Zn3GeAs4 | 0.042602 | ['As', 'Ge', 'Na', 'Zn'] | # generated using pymatgen
data_Na2Zn3GeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58291030
_cell_length_b 8.58291030
_cell_length_c 7.17896092
_cell_angle_alpha 65.50587103
_cell_angle_beta 65.50587103
_cell_angle_gamma 27.85161106
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 8 | [
11,
11,
30,
30,
30,
32,
33,
33,
33,
33
] | 10 | [
[
0.508288,
0.508288,
0.492333
],
[
0.004202,
0.004202,
0.994146
],
[
0.802642,
0.802642,
0.518409
],
[
0.672496,
0.672496,
0.978606
],
[
0.181023,
0.181023,
0.499693
],
[
0.31339,
0.31339,
0.030384
],
[
0.627972,
... | [
[
7.810480638046622,
0,
3.5584745918082548
],
[
6.717913712296268,
3.9841238875620992,
3.5584745918082548
],
[
0,
0,
7.17896092
]
] | [
true,
true,
true
] |
mp-1103567 | -0.652526 | 0 | Zr4NiP | 0.074203 | ['Ni', 'P', 'Zr'] | # generated using pymatgen
data_Zr4NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48255900
_cell_length_b 6.48255900
_cell_length_c 5.35538400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 124 | [
40,
40,
40,
40,
40,
40,
40,
40,
28,
28,
15,
15
] | 12 | [
[
0.16146,
0.661607,
0.5
],
[
0.83854,
0.338393,
0.5
],
[
0.661607,
0.83854,
0.5
],
[
0.338393,
0.16146,
0.5
],
[
0.16146,
0.338393,
0
],
[
0.83854,
0.661607,
0
],
[
0.661607,
0.16146,
0
],
[
0.338393... | [
[
6.482559,
0,
3.9694225648169336e-16
],
[
1.0424749955765126e-15,
6.482559,
3.9694225648169336e-16
],
[
0,
0,
5.355384
]
] | [
true,
true,
true
] |
mp-1227325 | -2.685521 | 1.9918 | BaSrMgTeO6 | 0.007189 | ['Ba', 'Mg', 'O', 'Sr', 'Te'] | # generated using pymatgen
data_BaSrMgTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74800880
_cell_length_b 5.74800880
_cell_length_c 5.74800880
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 216 | [
56,
38,
12,
52,
8,
8,
8,
8,
8,
8
] | 10 | [
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.740155,
0.740155,
0.259845
],
[
0.259845,
0.740155,
0.259845
],
[
0.740155,
0.259845,
0.259845
],
[
0.259845,
0.2598... | [
[
4.977921641976506,
0,
2.8740044000000005
],
[
1.6593072139921687,
4.693229532342481,
2.8740044000000005
],
[
0,
0,
5.7480088
]
] | [
true,
true,
true
] |
mp-6732 | -2.94292 | 0 | La2MgIrO6 | 0 | ['Ir', 'La', 'Mg', 'O'] | # generated using pymatgen
data_La2MgIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71753800
_cell_length_b 5.59841100
_cell_length_c 9.72872952
_cell_angle_alpha 54.94272960
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 14 | [
57,
57,
57,
57,
12,
12,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.548562,
0.738263,
0.750782
],
[
0.048562,
0.261737,
0.749218
],
[
0.951438,
0.738263,
0.250782
],
[
0.451438,
0.261737,
0.249218
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
... | [
[
5.717538,
0,
3.50098230535168e-16
],
[
-2.80611760788809e-16,
4.582737830763643,
3.2156989441502053
],
[
0,
0,
9.72872952
]
] | [
true,
true,
true
] |
mp-768221 | -2.773301 | 3.1467 | YBiO3 | 0.033022 | ['Bi', 'O', 'Y'] | # generated using pymatgen
data_YBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16586678
_cell_length_b 6.16586678
_cell_length_c 6.16586669
_cell_angle_alpha 58.51184125
_cell_angle_beta 58.51184125
_cell_angle_gamma 58.51183334
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | 161 | [
39,
39,
83,
83,
8,
8,
8,
8,
8,
8
] | 10 | [
[
0.776544,
0.776544,
0.776544
],
[
0.276544,
0.276544,
0.276544
],
[
0.990232,
0.990232,
0.990232
],
[
0.490232,
0.490232,
0.490232
],
[
0.147863,
0.590679,
0.916271
],
[
0.090679,
0.647863,
0.416271
],
[
0.416271,
... | [
[
5.257931368297626,
0,
3.220569961199324
],
[
1.8040438858440775,
4.938751657218325,
3.220569961199324
],
[
0,
0,
6.16586669
]
] | [
true,
true,
true
] |
mp-21419 | 0.018563 | 0 | CeMg2 | 0.043637 | ['Ce', 'Mg'] | # generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09889781
_cell_length_b 6.09889781
_cell_length_c 6.09889781
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 227 | [
58,
58,
12,
12,
12,
12
] | 6 | [
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.625,
0.625,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.625,
0.125
]
] | [
[
5.281800438545279,
0,
3.049448905000001
],
[
1.7606001461817598,
4.979729209292596,
3.049448905000001
],
[
0,
0,
6.09889781
]
] | [
true,
true,
true
] |
mp-11258 | -0.85406 | 0 | TbAu | 0.020839 | ['Au', 'Tb'] | # generated using pymatgen
data_TbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62207500
_cell_length_b 3.62207500
_cell_length_c 3.62207500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | 221 | [
65,
79
] | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
3.622075,
0,
2.2178812775108249e-16
],
[
5.824740846327503e-16,
3.622075,
2.2178812775108249e-16
],
[
0,
0,
3.622075
]
] | [
true,
true,
true
] |
mp-850956 | -2.06195 | 0.0755 | Li2Mn3Cr3O12 | 0.074943 | ['Cr', 'Li', 'Mn', 'O'] | # generated using pymatgen
data_Li2Mn3Cr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80314500
_cell_length_b 5.11705400
_cell_length_c 5.25815481
_cell_angle_alpha 70.90137648
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 10 | [
3,
3,
25,
25,
25,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.331777,
0,
0.5
],
[
0.668223,
0,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.828891,
0.5,
0.5
],
[
0.171109,
0.5,
0.5
],
[
0.5,
0.780947,
0.7... | [
[
8.803145,
0,
5.390371673340014e-16
],
[
-2.960825403722993e-16,
4.835394835122151,
1.6742754932776251
],
[
0,
0,
5.25815481
]
] | [
true,
true,
true
] |
mp-849731 | -2.740893 | 1.3877 | LiTiV2O6 | 0.072045 | ['Li', 'O', 'Ti', 'V'] | # generated using pymatgen
data_LiTiV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02463457
_cell_length_b 12.54719310
_cell_length_c 6.02511660
_cell_angle_alpha 102.82076524
_cell_angle_beta 89.97221962
_cell_angle_gamma 90.01686328
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 8 | [
3,
3,
22,
22,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.498104,
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],
[
0.998106,
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],
[
0.000324,
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],
[
0.500281,
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],
[
0.000545,
0.986918,
0.026381
],
[
0.49987,
0.162425,
0.338087
],
[
0.500523,
... | [
[
3.0246342144718388,
0,
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],
[
-0.0023429201298675734,
12.23437875752842,
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],
[
0,
0,
6.0251166
]
] | [
true,
true,
true
] |
mp-559847 | -0.548182 | 1.2689 | Ag5P(S2Cl)2 | 0 | ['Ag', 'P', 'S', 'Cl'] | # generated using pymatgen
data_Ag5P(S2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45252596
_cell_length_b 6.45252596
_cell_length_c 7.48753600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.21661694
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 38 | [
47,
47,
47,
47,
47,
15,
16,
16,
16,
16,
17,
17
] | 12 | [
[
0.320112,
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0.781275
],
[
0.59532,
0.59532,
0.5
],
[
0.320112,
0.938166,
0.218726
],
[
0.938166,
0.320112,
0.218726
],
[
0.938166,
0.320112,
0.781274
],
[
0.538883,
0.538883,
0
],
[
0.349978,
0.349978,
... | [
[
6.45252596,
0,
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],
[
-3.3441832829123914,
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],
[
0,
0,
7.487536
]
] | [
true,
true,
true
] |
mp-1106203 | -0.640792 | 0.2712 | Ce(Tl3Te2)3 | 0.031282 | ['Ce', 'Te', 'Tl'] | # generated using pymatgen
data_Ce(Tl3Te2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07549600
_cell_length_b 9.07549600
_cell_length_c 9.37207720
_cell_angle_alpha 118.95859564
_cell_angle_beta 118.95858866
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 87 | [
58,
81,
81,
81,
81,
81,
81,
81,
81,
81,
52,
52,
52,
52,
52,
52
] | 16 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.79604,
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0.314321
],
[
0.518281,
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],
[
0.999729,
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],
[
0.314592,
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],
[
0.20396,
0.685408,
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],
[
0... | [
[
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0,
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],
[
-2.4315673279233345,
7.559335205699231,
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],
[
0,
0,
9.3720772
]
] | [
true,
true,
true
] |
mp-754382 | 0.003787 | 16.5964 | He | 0.003787 | ['He'] | # generated using pymatgen
data_He
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71543415
_cell_length_b 2.71543415
_cell_length_c 2.47123400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000367
_symmetry_Int_Tables_number 1
_chemical_formula_structural He
... | 191 | [
2
] | 1 | [
[
0,
0,
0
]
] | [
[
2.71543415,
0,
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],
[
-1.3577172256306438,
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],
[
0,
0,
2.471234
]
] | [
true,
true,
true
] |
mp-560262 | -0.848908 | 0.1306 | Zn(InS2)2 | 0.059375 | ['In', 'S', 'Zn'] | # generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92475875
_cell_length_b 3.92475875
_cell_length_c 25.30956600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001268
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 186 | [
30,
30,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | [
[
0,
0,
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[
0,
0,
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],
[
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[
0.3333333333333333,
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],
[
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0.6666666666666666,
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],
[
0.6666666666666666,
0.33... | [
[
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0,
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],
[
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],
[
0,
0,
25.309566
]
] | [
true,
true,
true
] |
mp-21521 | -1.540856 | 1.6807 | Cs2PbO3 | 0 | ['Cs', 'Pb', 'O'] | # generated using pymatgen
data_Cs2PbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02035996
_cell_length_b 7.02035996
_cell_length_c 6.21160200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.50227445
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 36 | [
55,
55,
55,
55,
82,
82,
8,
8,
8,
8,
8,
8
] | 12 | [
[
0.807853,
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0.254048
],
[
0.517352,
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],
[
0.192147,
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],
[
0.482648,
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],
[
0.91216,
0.91216,
0.734803
],
[
0.08784,
0.08784,
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],
[
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... | [
[
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0,
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],
[
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],
[
0,
0,
6.211602
]
] | [
true,
true,
true
] |
mp-1018020 | -0.363437 | 0 | NiAgSe2 | 0.077254 | ['Ni', 'Ag', 'Se'] | # generated using pymatgen
data_NiAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23260319
_cell_length_b 7.23260319
_cell_length_c 7.23260333
_cell_angle_alpha 29.15958771
_cell_angle_beta 29.15958771
_cell_angle_gamma 29.15958416
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 160 | [
28,
47,
34,
34
] | 4 | [
[
0.997141,
0.997141,
0.997141
],
[
0.148928,
0.148928,
0.148928
],
[
0.272319,
0.272319,
0.272319
],
[
0.725612,
0.725612,
0.725612
]
] | [
[
3.524041365053342,
0,
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],
[
1.6428132858298046,
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],
[
0,
0,
7.23260333
]
] | [
true,
true,
true
] |
mp-570558 | -2.021577 | 0 | Rb2NbCl6 | 0 | ['Rb', 'Nb', 'Cl'] | # generated using pymatgen
data_Rb2NbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25515689
_cell_length_b 7.25515689
_cell_length_c 7.25515689
_cell_angle_alpha 118.97844984
_cell_angle_beta 118.97844984
_cell_angle_gamma 91.77867529
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 139 | [
37,
37,
41,
17,
17,
17,
17,
17,
17
] | 9 | [
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0,
0,
0
],
[
0.240776,
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0
],
[
0.759224,
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0
],
[
0.76528,
0.23472,
0
],
[
0.76528,
0.76528,
0.53056
],
[
0.23472,
0.76528,
0
],
... | [
[
6.346825703045024,
0,
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],
[
-2.204078370686777,
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-3.51498292935848
],
[
0,
0,
7.25515689
]
] | [
true,
true,
true
] |
mp-1227213 | -0.120881 | 0 | Ce4UC10 | 0.072775 | ['C', 'Ce', 'U'] | # generated using pymatgen
data_Ce4UC10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73153400
_cell_length_b 6.23027500
_cell_length_c 9.95741253
_cell_angle_alpha 108.23082958
_cell_angle_beta 100.79960723
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 71 | [
58,
58,
58,
58,
92,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 15 | [
[
0.596401,
0.596401,
0.192802
],
[
0.195001,
0.195001,
0.390002
],
[
0.804999,
0.804999,
0.609998
],
[
0.403599,
0.403599,
0.807198
],
[
0,
0,
0
],
[
0.405834,
0.798191,
0.811668
],
[
0.200633,
0.596372,
0.4... | [
[
3.665443067016554,
0,
-0.6991946192701126
],
[
-0.37180006959583634,
5.905847520575567,
-1.9491168121959646
],
[
0,
0,
9.95741253
]
] | [
true,
true,
true
] |
mvc-16572 | -2.609684 | 1.1044 | CaMoO3 | 0.009695 | ['Ca', 'Mo', 'O'] | # generated using pymatgen
data_CaMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50477500
_cell_length_b 5.73031556
_cell_length_c 7.98621926
_cell_angle_alpha 89.80294805
_cell_angle_beta 89.89011788
_cell_angle_gamma 89.27278409
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 | [
20,
20,
20,
20,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.0099,
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],
[
0.513817,
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],
[
0.486183,
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],
[
0.9901,
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],
[
0.5,
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],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5... | [
[
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0,
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],
[
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],
[
0,
0,
7.98621926
]
] | [
true,
true,
true
] |
mp-864657 | -1.645124 | 2.2173 | HoI3 | 0 | ['Ho', 'I'] | # generated using pymatgen
data_HoI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.75706751
_cell_length_b 11.75706751
_cell_length_c 3.97806700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999726
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 194 | [
67,
67,
53,
53,
53,
53,
53,
53
] | 8 | [
[
0.3333333333333333,
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0.75
],
[
0.6666666666666666,
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0.25
],
[
0.219878,
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0.25
],
[
0.560244,
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0.25
],
[
0.219878,
0.780122,
0.25
],
[
0.780122,
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0.75
],
... | [
[
11.75706751,
0,
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],
[
-5.878533268080037,
10.181919418792011,
7.199127546740422e-16
],
[
0,
0,
3.978067
]
] | [
true,
true,
true
] |
mp-865730 | -0.350654 | 0 | TiZnAu2 | 0 | ['Ti', 'Zn', 'Au'] | # generated using pymatgen
data_TiZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55869621
_cell_length_b 4.55869621
_cell_length_c 4.55869621
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
22,
30,
79,
79
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
3.94794672599584,
0,
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],
[
1.3159822419986134,
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2.2793481050000004
],
[
0,
0,
4.55869621
]
] | [
true,
true,
true
] |
mp-1177618 | -2.306694 | 1.7173 | Li3MnCr3O8 | 0.017146 | ['Cr', 'Li', 'Mn', 'O'] | # generated using pymatgen
data_Li3MnCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32100753
_cell_length_b 10.32099945
_cell_length_c 14.60925249
_cell_angle_alpha 19.32594088
_cell_angle_beta 19.32589881
_cell_angle_gamma 33.30940721
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 166 | [
3,
3,
3,
25,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | 15 | [
[
0.000002,
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],
[
0.500002,
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],
[
0.500002,
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0.499998
],
[
0.000001,
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],
[
0.000002,
0.499997,
0.000001
],
[
0.499994,
0.000002,
0.000004
],
[
0.499983,
... | [
[
3.415644298818256,
0,
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],
[
-1.707810493103774,
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9.739423652625764
],
[
0,
0,
14.60925249
]
] | [
true,
true,
true
] |
mp-1211294 | -1.024994 | 0 | La3NbSb5 | 0.016649 | ['La', 'Nb', 'Sb'] | # generated using pymatgen
data_La3NbSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57406071
_cell_length_b 9.57406071
_cell_length_c 6.32487400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000492
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 193 | [
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57,
57,
57,
57,
57,
41,
41,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 18 | [
[
0.619009,
0,
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],
[
0.380991,
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],
[
0,
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[
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[
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],
[
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0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.... | [
[
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0,
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],
[
-4.787031066982418,
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],
[
0,
0,
6.324874
]
] | [
true,
true,
true
] |
mp-37045 | -2.308335 | 0 | Ce2SmS4 | 0.025088 | ['Ce', 'S', 'Sm'] | # generated using pymatgen
data_Ce2SmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38780885
_cell_length_b 7.38780885
_cell_length_c 7.38780885
_cell_angle_alpha 109.69740010
_cell_angle_beta 109.69740010
_cell_angle_gamma 109.01980260
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 122 | [
58,
58,
58,
58,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | [
[
0.875,
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],
[
0.249073,
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],
[
0.375,
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],
[
0.500927,
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],
[
0.75,
0.25,
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],
[
0,
0,
0
],
[
0.628654,
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],
[
0.6281... | [
[
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0,
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],
[
-3.4487370535286184,
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],
[
0,
0,
7.38780885
]
] | [
true,
true,
true
] |
mp-753776 | -1.121876 | 0 | Li4SbS4 | 0.073375 | ['Li', 'S', 'Sb'] | # generated using pymatgen
data_Li4SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89020178
_cell_length_b 6.89020178
_cell_length_c 8.00181700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 97.97963869
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 63 | [
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3,
3,
3,
3,
3,
3,
3,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | [
[
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],
[
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[
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0
],
[
0... | [
[
6.89020178,
0,
4.219031777678198e-16
],
[
-0.9565059328203676,
6.823487156109741,
4.219031777678198e-16
],
[
0,
0,
8.001817
]
] | [
true,
true,
true
] |
mp-1668 | -0.811231 | 0 | YbAu2 | 0 | ['Au', 'Yb'] | # generated using pymatgen
data_YbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26092122
_cell_length_b 5.26092122
_cell_length_c 5.26092122
_cell_angle_alpha 138.24349259
_cell_angle_beta 138.24349259
_cell_angle_gamma 60.53028239
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 139 | [
70,
79,
79
] | 3 | [
[
0,
0,
0
],
[
0.664709,
0.664709,
0
],
[
0.335291,
0.335291,
0
]
] | [
[
3.5035967430350152,
0,
-3.92455117755403
],
[
-0.5097290074679298,
3.466318865417797,
-3.92455117755403
],
[
0,
0,
5.26092122
]
] | [
true,
true,
true
] |
mp-867270 | -0.591862 | 0 | Be2CoPt | 0 | ['Be', 'Co', 'Pt'] | # generated using pymatgen
data_Be2CoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85567650
_cell_length_b 3.85567650
_cell_length_c 3.85567650
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
4,
4,
27,
78
] | 4 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
3.339113797774671,
0,
1.9278382500000004
],
[
1.1130379325915571,
3.148146679413381,
1.9278382500000004
],
[
0,
0,
3.8556765
]
] | [
true,
true,
true
] |
mp-16180 | -2.153975 | 3.1257 | Na6S2O9 | 0 | ['Na', 'O', 'S'] | # generated using pymatgen
data_Na6S2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91765534
_cell_length_b 6.91765534
_cell_length_c 6.91765534
_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,
11,
11,
11,
11,
11,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 17 | [
[
0.764296,
0.235704,
0.235704
],
[
0.235704,
0.764296,
0.235704
],
[
0.764296,
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],
[
0.235704,
0.235704,
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],
[
0.764296,
0.764296,
0.235704
],
[
0.235704,
0.764296,
0.764296
],
[
0.25,
... | [
[
5.990865259065077,
0,
3.4588276700000007
],
[
1.996955086355026,
5.6482419331464255,
3.4588276700000007
],
[
0,
0,
6.91765534
]
] | [
true,
true,
true
] |
mp-1094439 | -0.059819 | 0 | MgZn2 | 0.073279 | ['Mg', 'Zn'] | # generated using pymatgen
data_MgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54913902
_cell_length_b 7.54913902
_cell_length_c 4.64241700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.43353819
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 63 | [
12,
12,
30,
30,
30,
30
] | 6 | [
[
0.438381,
0.561619,
0.25
],
[
0.561619,
0.438381,
0.75
],
[
0.117271,
0.882729,
0.25
],
[
0.772389,
0.227611,
0.25
],
[
0.227611,
0.772389,
0.75
],
[
0.882729,
0.117271,
0.75
]
] | [
[
7.54913902,
0,
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],
[
-6.971139243111299,
2.8970187428527607,
4.622514468580694e-16
],
[
0,
0,
4.642417
]
] | [
true,
true,
true
] |
mp-30354 | -0.198988 | 0 | ScAg4 | 0 | ['Sc', 'Ag'] | # generated using pymatgen
data_ScAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15791181
_cell_length_b 5.15791181
_cell_length_c 5.15791181
_cell_angle_alpha 99.17275776
_cell_angle_beta 99.17275776
_cell_angle_gamma 132.93563663
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 87 | [
21,
47,
47,
47,
47
] | 5 | [
[
0,
0,
0
],
[
0.799882,
0.599582,
0.399464
],
[
0.400418,
0.799882,
0.2003
],
[
0.599582,
0.200118,
0.7997
],
[
0.200118,
0.400418,
0.600536
]
] | [
[
5.091953319304194,
0,
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],
[
-3.6917303301413176,
3.507009520301831,
-0.8222321045571516
],
[
0,
0,
5.15791181
]
] | [
true,
true,
true
] |
mp-1080622 | -2.163919 | 0 | KRhF6 | 0 | ['F', 'K', 'Rh'] | # generated using pymatgen
data_KRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98343889
_cell_length_b 4.98343889
_cell_length_c 4.98343832
_cell_angle_alpha 97.92275066
_cell_angle_beta 97.92275066
_cell_angle_gamma 97.92274346
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 148 | [
19,
45,
9,
9,
9,
9,
9,
9
] | 8 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.682876,
0.075253,
0.780217
],
[
0.780217,
0.682876,
0.075253
],
[
0.075253,
0.780217,
0.682876
],
[
0.317124,
0.924747,
0.219783
],
[
0.219783,
0.317124,
0.924747
],
[
... | [
[
4.935871016493902,
0,
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],
[
-0.7891198372178433,
4.8723826382965685,
-0.686906455712776
],
[
0,
0,
4.98343832
]
] | [
true,
true,
true
] |
mp-30349 | -0.274711 | 0 | Li2AgPb | 0 | ['Li', 'Ag', 'Pb'] | # generated using pymatgen
data_Li2AgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78734625
_cell_length_b 4.78734625
_cell_length_c 4.78734625
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 216 | [
3,
3,
47,
82
] | 4 | [
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
]
] | [
[
4.145963469212168,
0,
2.3936731250000003
],
[
1.3819878230707228,
3.9088518448421703,
2.3936731250000003
],
[
0,
0,
4.78734625
]
] | [
true,
true,
true
] |
mp-1221781 | -0.412022 | 0.0229 | MnInCuTe3 | 0.00987 | ['Cu', 'In', 'Mn', 'Te'] | # generated using pymatgen
data_MnInCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47745529
_cell_length_b 6.27181400
_cell_length_c 7.70368051
_cell_angle_alpha 65.97916546
_cell_angle_beta 73.10581789
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 8 | [
25,
49,
29,
52,
52,
52
] | 6 | [
[
0.336869,
0.336402,
0.326261
],
[
0.66456,
0.675118,
0.670881
],
[
0.998784,
0.990786,
0.002433
],
[
0.493166,
0.767829,
0.013667
],
[
0.845428,
0.0965,
0.309143
],
[
0.161193,
0.383365,
0.677616
]
] | [
[
4.284222188216285,
0,
1.3011710556050091
],
[
-0.7753957307621421,
5.675940244346053,
2.5530598610147597
],
[
0,
0,
7.70368051
]
] | [
true,
true,
true
] |
mp-866153 | -0.98301 | 0 | TiAlRh2 | 0 | ['Ti', 'Al', 'Rh'] | # generated using pymatgen
data_TiAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33337522
_cell_length_b 4.33337522
_cell_length_c 4.33337522
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
22,
13,
45,
45
] | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
3.75281302464998,
0,
2.1666876100000003
],
[
1.2509376748833267,
3.538186051006932,
2.1666876100000003
],
[
0,
0,
4.33337522
]
] | [
true,
true,
true
] |
mp-776323 | -2.301106 | 0.7748 | Li2V5NiO12 | 0.064552 | ['Li', 'Ni', 'O', 'V'] | # generated using pymatgen
data_Li2V5NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94170952
_cell_length_b 6.94170952
_cell_length_c 5.60124787
_cell_angle_alpha 72.31609383
_cell_angle_beta 72.31609383
_cell_angle_gamma 76.66040362
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 5 | [
3,
3,
23,
23,
23,
23,
23,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.730207,
0.269793,
0
],
[
0.271799,
0.728201,
0.5
],
[
0.914988,
0.085012,
0.5
],
[
0.835194,
0.618582,
0.453243
],
[
0.618201,
0.808802,
0.991077
],
[
0.381418,
0.164806,
0.546757
],
[
0.191198,
0.381799,
... | [
[
6.613691834471353,
0,
2.108651554597292
],
[
1.0087372446030767,
6.536311563313337,
2.108651554597292
],
[
0,
0,
5.60124787
]
] | [
true,
true,
true
] |
mp-1220006 | -0.136869 | 0 | Pr(InCu)6 | 0.010769 | ['Cu', 'In', 'Pr'] | # generated using pymatgen
data_Pr(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13018608
_cell_length_b 7.13018608
_cell_length_c 7.13018608
_cell_angle_alpha 133.80612653
_cell_angle_beta 99.23638848
_cell_angle_gamma 98.46884295
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 71 | [
59,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29
] | 13 | [
[
0,
0,
0
],
[
0.66073,
0,
0.66073
],
[
0.33927,
0,
0.33927
],
[
0.655645,
0.655645,
0
],
[
0.344355,
0.344355,
0
],
[
0.187842,
0.687842,
0.5
],
[
0.812158,
0.312158,
0.5
],
[
0,
0,
0.5
],
... | [
[
7.0377398352740865,
0,
-1.144452509465566
],
[
-1.8664868938041417,
4.795314565180017,
-4.93565987803612
],
[
0,
0,
7.13018608
]
] | [
true,
true,
true
] |
mvc-15272 | -0.785516 | 0 | Ca2CoN2 | 0 | ['Ca', 'Co', 'N'] | # generated using pymatgen
data_Ca2CoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93747053
_cell_length_b 5.93747053
_cell_length_c 6.71116610
_cell_angle_alpha 61.15956850
_cell_angle_beta 61.15956850
_cell_angle_gamma 49.24859309
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 12 | [
20,
20,
20,
20,
27,
27,
7,
7,
7,
7
] | 10 | [
[
0.318391,
0.318391,
0.600432
],
[
0.681609,
0.681609,
0.399568
],
[
0.958335,
0.958335,
0.772595
],
[
0.041665,
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0.227405
],
[
0.623539,
0.623539,
0.877283
],
[
0.376461,
0.376461,
0.122717
],
[
0.811121,
... | [
[
5.201025316092928,
0,
2.8640691255587614
],
[
2.847489794784045,
4.352294361281215,
2.8640691255587614
],
[
0,
0,
6.7111661
]
] | [
true,
true,
true
] |
mp-1190311 | -1.630749 | 3.7876 | NaH2(SO2)2 | 0.034326 | ['H', 'Na', 'O', 'S'] | # generated using pymatgen
data_NaH2(SO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21140476
_cell_length_b 8.21140476
_cell_length_c 5.47208302
_cell_angle_alpha 75.78771026
_cell_angle_beta 75.78771026
_cell_angle_gamma 46.54433042
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 5 | [
11,
11,
1,
1,
1,
1,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | [
[
0.688516,
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],
[
0.149673,
0.311484,
0.017832
],
[
0.662551,
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0.241223
],
[
0.480377,
0.337449,
0.758777
],
[
0.684268,
0.522919,
0.946392
],
[
0.477081,
0.315732,
0.053608
],
[
0.02548,
... | [
[
7.96007591350083,
0,
2.016025690276441
],
[
5.315474940265507,
5.925245539900054,
2.016025690276441
],
[
0,
0,
5.47208302
]
] | [
true,
true,
true
] |
mp-1070844 | -1.23363 | 0 | ThPt2 | 0 | ['Pt', 'Th'] | # generated using pymatgen
data_ThPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84620758
_cell_length_b 7.84620758
_cell_length_c 7.84620758
_cell_angle_alpha 148.94035371
_cell_angle_beta 148.94035371
_cell_angle_gamma 44.49910985
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 139 | [
90,
90,
78,
78,
78,
78
] | 6 | [
[
0.655958,
0.655958,
0
],
[
0.344042,
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0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.863355,
0.863355,
0
],
[
0.136645,
0.136645,
0
]
] | [
[
4.048094877341765,
0,
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],
[
-0.312594564643136,
4.036007528996472,
-6.721302050383453
],
[
0,
0,
7.84620758
]
] | [
true,
true,
true
] |
mp-30244 | -2.28761 | 3.5667 | Mg2H2O3 | 0.020142 | ['Mg', 'H', 'O'] | # generated using pymatgen
data_Mg2H2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09962835
_cell_length_b 3.09962835
_cell_length_c 7.53697200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000757
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 164 | [
12,
12,
1,
1,
8,
8,
8
] | 7 | [
[
0.3333333333333333,
0.6666666666666666,
0.162922
],
[
0.6666666666666666,
0.3333333333333333,
0.837078
],
[
0.3333333333333333,
0.6666666666666666,
0.568765
],
[
0.6666666666666666,
0.3333333333333333,
0.431235
],
[
0.3333333333333333,
0.6666... | [
[
3.09962835,
0,
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],
[
-1.5498145296610428,
2.684356688626764,
1.897974968686946e-16
],
[
0,
0,
7.536972
]
] | [
true,
true,
true
] |
mp-1189549 | -0.587777 | 3.5461 | LiH2N | 0.004425 | ['H', 'Li', 'N'] | # generated using pymatgen
data_LiH2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86517053
_cell_length_b 4.86517053
_cell_length_c 6.36415180
_cell_angle_alpha 112.27563451
_cell_angle_beta 112.27563451
_cell_angle_gamma 90.47514631
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 70 | [
3,
3,
3,
3,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
7,
7
] | 16 | [
[
0.992531,
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],
[
0.757469,
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],
[
0.007469,
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],
[
0.242531,
0.492531,
0.985062
],
[
0.598926,
0.014855,
0.168448
],
[
0.069522,
0.153593,
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],
[
0.346407,
... | [
[
4.502087725805437,
0,
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],
[
-0.7990469265336989,
4.430611458934875,
-1.8442045426504392
],
[
0,
0,
6.3641518
]
] | [
true,
true,
true
] |
mp-541150 | -2.108862 | 0 | BaMn4O8 | 0.058587 | ['Ba', 'Mn', 'O'] | # generated using pymatgen
data_BaMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09430791
_cell_length_b 7.09430791
_cell_length_c 7.09430791
_cell_angle_alpha 92.85074165
_cell_angle_beta 92.85074165
_cell_angle_gamma 154.22800500
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 87 | [
56,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | 13 | [
[
0.5,
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0
],
[
0.349167,
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],
[
0.650833,
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],
[
0.835504,
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],
[
0.164496,
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],
[
0.542375,
0.829688,
0.372063
],
[
0.457625,
0.170312,
0... | [
[
7.085528589564268,
0,
-0.352830452704936
],
[
-6.414132373476597,
3.010584874912528,
-0.352830452704936
],
[
0,
0,
7.09430791
]
] | [
true,
true,
true
] |
mp-1220096 | -0.043844 | 0 | NdTiFe11C | 0.07187 | ['C', 'Fe', 'Nd', 'Ti'] | # generated using pymatgen
data_NdTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95467300
_cell_length_b 6.52996819
_cell_length_c 6.52996819
_cell_angle_alpha 97.98396887
_cell_angle_beta 112.29525211
_cell_angle_gamma 67.70474789
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 44 | [
60,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] | 14 | [
[
0.006706,
0.993294,
0.006706
],
[
0.633498,
0.366502,
0.633498
],
[
0.724873,
0.775127,
0.224873
],
[
0.276914,
0.223086,
0.776914
],
[
0.497772,
0.780821,
0.776366
],
[
0.497772,
0.223634,
0.219179
],
[
0.500136,
... | [
[
4.584267390680568,
0,
-1.879701313419705
],
[
2.3056085004259295,
6.041690930300221,
-0.9069866084477848
],
[
0,
0,
6.52996819
]
] | [
true,
true,
true
] |
mp-9676 | -0.500323 | 1.0602 | K2NaGaAs2 | 0 | ['As', 'Ga', 'K', 'Na'] | # generated using pymatgen
data_K2NaGaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91038154
_cell_length_b 8.91038154
_cell_length_c 8.91038154
_cell_angle_alpha 136.14591670
_cell_angle_beta 135.12823514
_cell_angle_gamma 64.54550142
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 72 | [
19,
19,
19,
19,
11,
11,
31,
31,
33,
33,
33,
33
] | 12 | [
[
0.082182,
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0.755128
],
[
0.571926,
0.827054,
0.744872
],
[
0.428074,
0.172946,
0.255128
],
[
0.917818,
0.672946,
0.244872
],
[
0.5,
0.75,
0.25
],
[
0.5,
0.25,
0.75
],
[
0,
0.25,
0.25
],
[
0... | [
[
6.2864739279119695,
0,
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],
[
-1.0260835665505375,
6.087456446983854,
-6.425334676801077
],
[
0,
0,
8.91038154
]
] | [
true,
true,
true
] |
mp-1224007 | -2.528745 | 2.7065 | K2NaMo(OF)3 | 0.022132 | ['F', 'K', 'Mo', 'Na', 'O'] | # generated using pymatgen
data_K2NaMo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11212771
_cell_length_b 6.05254955
_cell_length_c 6.01512595
_cell_angle_alpha 60.85936367
_cell_angle_beta 59.87280862
_cell_angle_gamma 59.26782771
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 42 | [
19,
19,
11,
42,
8,
8,
8,
9,
9,
9
] | 10 | [
[
0.759338,
0.759338,
0.740662
],
[
0.259338,
0.259338,
0.240662
],
[
0.503479,
0.503479,
0.496521
],
[
0.02084,
0.02084,
0.97916
],
[
0.195194,
0.767165,
0.804806
],
[
0.225464,
0.225464,
0.774536
],
[
0.767165,
... | [
[
5.28646064933908,
0,
3.067806862620149
],
[
1.8657198914040716,
4.946287046370648,
2.947319086378385
],
[
0,
0,
6.01512595
]
] | [
true,
true,
true
] |
mp-1293376 | -1.673588 | 0 | FeRe(PbO3)2 | 0.078241 | ['Fe', 'O', 'Pb', 'Re'] | # generated using pymatgen
data_FeRe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68459619
_cell_length_b 5.68811421
_cell_length_c 5.68850180
_cell_angle_alpha 60.08041674
_cell_angle_beta 60.11504604
_cell_angle_gamma 90.15465703
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 79 | [
26,
75,
82,
82,
8,
8,
8,
8,
8,
8
] | 10 | [
[
0.510083,
0.509815,
0.979968
],
[
0.004278,
0.004428,
0.991336
],
[
0.277154,
0.777854,
0.445342
],
[
0.777889,
0.276958,
0.445178
],
[
0.250923,
0.229104,
0.009666
],
[
0.739186,
0.761161,
0.009952
],
[
0.761079,
... | [
[
4.9287019245366235,
0,
2.8324073122401554
],
[
-1.6481453554390377,
4.646385093900688,
2.837140411140441
],
[
0,
0,
5.6885018
]
] | [
true,
true,
true
] |
mp-998429 | -1.859758 | 1.8303 | NiAgF3 | 0.025468 | ['Ag', 'F', 'Ni'] | # generated using pymatgen
data_NiAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67314249
_cell_length_b 5.67314249
_cell_length_c 7.63391100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.82498593
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 63 | [
28,
28,
47,
47,
9,
9,
9,
9,
9,
9
] | 10 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.745499,
0.254501,
0.75
],
[
0.254501,
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0.25
],
[
0.620285,
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],
[
0.379715,
0.620285,
0.952018
],
[
0.620285,
0.379715,
0.047982
],
[
0.379715... | [
[
5.67314249,
0,
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],
[
-4.853884456912355,
2.9367246024760396,
3.4737978957426728e-16
],
[
0,
0,
7.633911
]
] | [
true,
true,
true
] |
mp-1185393 | -0.590665 | 0 | LiLuRh2 | 0.018547 | ['Li', 'Lu', 'Rh'] | # generated using pymatgen
data_LiLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48420816
_cell_length_b 4.48420816
_cell_length_c 4.48420816
_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,
71,
45,
45
] | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
[
3.883438182417474,
0,
2.2421040800000003
],
[
1.2944793941391581,
3.661340630808209,
2.2421040800000003
],
[
0,
0,
4.48420816
]
] | [
true,
true,
true
] |
mp-1179515 | -0.470876 | 0 | Sc3RuC4 | 0 | ['C', 'Ru', 'Sc'] | # generated using pymatgen
data_Sc3RuC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81245692
_cell_length_b 6.81245692
_cell_length_c 6.66091297
_cell_angle_alpha 75.87343908
_cell_angle_beta 75.87343908
_cell_angle_gamma 38.57802452
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 12 | [
21,
21,
21,
21,
21,
21,
44,
44,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | [
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.188908,
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],
[
0.811092,
0.811092,
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],
[
0.190609,
0.190609,
0.405982
],
[
0.809391,
0.809391,
0.594018
],
[
0.999722,
0.999722,
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],
... | [
[
6.606441254430358,
0,
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],
[
5.07332563128327,
4.231599353341898,
1.6626795357544146
],
[
0,
0,
6.66091297
]
] | [
true,
true,
true
] |
mp-1103290 | -0.306338 | 5.7238 | Mg(BH4)2 | 0.043721 | ['B', 'H', 'Mg'] | # generated using pymatgen
data_Mg(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27702362
_cell_length_b 4.27702362
_cell_length_c 5.36588300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999415
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 164 | [
12,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 | [
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
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],
[
0.3333333333333333,
0.6666666666666666,
0.204367
],
[
0.361254,
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0.708765
],
[
0.819373,
0.638746,
0.708765
],
[
0.819373,
0.180627,
0.708765
],... | [
[
4.27702362,
0,
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],
[
-2.138511431813932,
3.704011325851883,
2.6189216430553124e-16
],
[
0,
0,
5.365883
]
] | [
true,
true,
true
] |
mp-1017981 | 0.001089 | 0 | Hg | 0.001089 | ['Hg'] | # generated using pymatgen
data_Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40436145
_cell_length_b 3.40436145
_cell_length_c 3.40436145
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 229 | [
80
] | 1 | [
[
0,
0,
0
]
] | [
[
3.2096627559623654,
0,
-1.1347871497484354
],
[
-1.6048313774475336,
2.779649484552284,
-1.1347871497484354
],
[
0,
0,
3.40436145
]
] | [
true,
true,
true
] |
mp-1186338 | -0.4487 | 0 | NdTmIn2 | 0.005068 | ['In', 'Nd', 'Tm'] | # generated using pymatgen
data_NdTmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37881138
_cell_length_b 5.37881138
_cell_length_c 5.37881138
_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,
69,
49,
49
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
[
4.658187297244834,
0,
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],
[
1.5527290990816114,
4.391781101225144,
2.6894056900000005
],
[
0,
0,
5.37881138
]
] | [
true,
true,
true
] |
mp-12802 | -0.189439 | 0 | AlCu3 | 0 | ['Al', 'Cu'] | # generated using pymatgen
data_AlCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23988500
_cell_length_b 4.51430700
_cell_length_c 5.18148600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 59 | [
13,
13,
29,
29,
29,
29,
29,
29
] | 8 | [
[
0,
0.666566,
0
],
[
0.5,
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0.5
],
[
0,
0.667558,
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],
[
0.5,
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0
],
[
0,
0.165712,
0.25099
],
[
0,
0.165712,
0.74901
],
[
0.5,
0.834288,
0.24901
],
[
0.5,
0.834288,
0.75099... | [
[
4.239885,
0,
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],
[
7.259559334293786e-16,
4.514307,
2.764215808959245e-16
],
[
0,
0,
5.181486
]
] | [
true,
true,
true
] |
mp-763609 | -2.06226 | 0.7011 | Li4Mn5O10 | 0.070068 | ['Li', 'Mn', 'O'] | # generated using pymatgen
data_Li4Mn5O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19379300
_cell_length_b 5.23620470
_cell_length_c 7.98751745
_cell_angle_alpha 108.13991098
_cell_angle_beta 89.29211256
_cell_angle_gamma 93.46978021
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 1 | [
3,
3,
3,
3,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 19 | [
[
0.564975,
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],
[
0.426839,
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],
[
0.417821,
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],
[
0.425236,
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],
[
0.999719,
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0.005299
],
[
0.009926,
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],
[
0.973911,
... | [
[
5.193396601260063,
0,
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],
[
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4.96710183143026,
-1.6302319209443619
],
[
0,
0,
7.98751745
]
] | [
true,
true,
true
] |
mp-866116 | -0.394906 | 0 | HoTaRu2 | 0 | ['Ho', 'Ta', 'Ru'] | # generated using pymatgen
data_HoTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61967002
_cell_length_b 4.61967002
_cell_length_c 4.61967002
_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,
73,
44,
44
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
4.000751594421366,
0,
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],
[
1.333583864807122,
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],
[
0,
0,
4.61967002
]
] | [
true,
true,
true
] |
mp-555358 | -1.620708 | 0 | Ba2UCu2S5 | 0 | ['Ba', 'Cu', 'S', 'U'] | # generated using pymatgen
data_Ba2UCu2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15702812
_cell_length_b 7.15702812
_cell_length_c 9.38315123
_cell_angle_alpha 65.06104129
_cell_angle_beta 65.06104129
_cell_angle_gamma 33.06880802
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 12 | [
56,
56,
92,
29,
29,
16,
16,
16,
16,
16
] | 10 | [
[
0.176195,
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],
[
0.823805,
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],
[
0,
0,
0
],
[
0.553611,
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],
[
0.446389,
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],
[
0.3898,
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],
[
0.144108,
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... | [
[
6.489689054789003,
0,
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],
[
5.211150091792093,
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],
[
0,
0,
9.38315123
]
] | [
true,
true,
true
] |
mp-780883 | -2.528338 | 0.1125 | Mn3(OF2)2 | 0.052488 | ['F', 'Mn', 'O'] | # generated using pymatgen
data_Mn3(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80901395
_cell_length_b 5.80901395
_cell_length_c 7.14321147
_cell_angle_alpha 74.43463806
_cell_angle_beta 74.43463806
_cell_angle_gamma 76.71310696
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 12 | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | [
[
0.667188,
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],
[
0.349412,
0.349412,
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],
[
0.650588,
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0.329509
],
[
0.332812,
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],
[
0,
0,
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],
[
0,
0,
0
],
[
0.570659,
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],
[
... | [
[
5.595968164552221,
0,
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],
[
0.9516941787038923,
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],
[
0,
0,
7.14321147
]
] | [
true,
true,
true
] |
mp-1222671 | -0.289977 | 0 | Li2CdIn | 0 | ['Cd', 'In', 'Li'] | # generated using pymatgen
data_Li2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81214590
_cell_length_b 4.81214590
_cell_length_c 4.81214590
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 216 | [
3,
3,
48,
49
] | 4 | [
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
]
] | [
[
4.167440596117131,
0,
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],
[
1.389146865372377,
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],
[
0,
0,
4.8121459
]
] | [
true,
true,
true
] |
mp-983229 | -0.499349 | 0 | Pm2ZnRh | 0 | ['Pm', 'Zn', 'Rh'] | # generated using pymatgen
data_Pm2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08039535
_cell_length_b 5.08039535
_cell_length_c 5.08039535
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
61,
61,
30,
45
] | 4 | [
[
0.25,
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],
[
0.75,
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],
[
0,
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0
],
[
0.5,
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0.5
]
] | [
[
4.399751434368334,
0,
2.5401976750000004
],
[
1.4665838114561116,
4.1481254330361175,
2.5401976750000004
],
[
0,
0,
5.08039535
]
] | [
true,
true,
true
] |
mvc-16811 | -1.994743 | 0.015 | LiMn2O4 | 0.073554 | ['Li', 'Mn', 'O'] | # generated using pymatgen
data_LiMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98816600
_cell_length_b 5.06234500
_cell_length_c 5.27374758
_cell_angle_alpha 71.94884554
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 10 | [
3,
25,
25,
8,
8,
8,
8
] | 7 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.2269,
0.308236
],
[
0.5,
0.765664,
0.278291
],
[
0,
0.7731,
0.691764
],
[
0.5,
0.234336,
0.721709
]
] | [
[
2.988166,
0,
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],
[
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4.813177607516674,
1.5686485321846524
],
[
0,
0,
5.27374758
]
] | [
true,
true,
true
] |
mp-1103015 | -0.114235 | 0 | TmFe3 | 0 | ['Fe', 'Tm'] | # generated using pymatgen
data_TmFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06052147
_cell_length_b 5.06052147
_cell_length_c 8.52890658
_cell_angle_alpha 72.74236852
_cell_angle_beta 72.74236852
_cell_angle_gamma 60.00000689
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 166 | [
69,
69,
69,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 12 | [
[
0.141908,
0.141908,
0.574275
],
[
0.858092,
0.858092,
0.425725
],
[
0,
0,
0
],
[
0.082174,
0.581732,
0.754361
],
[
0.581732,
0.581732,
0.754361
],
[
0.581732,
0.082174,
0.754361
],
[
0.917826,
0.418268,
0.2... | [
[
4.832699011412249,
0,
1.5012987089270533
],
[
2.183156507131289,
4.311473924341331,
1.5012987089270533
],
[
0,
0,
8.52890658
]
] | [
true,
true,
true
] |
mp-1219188 | -0.735106 | 0 | Sm2NiGe3 | 0.044361 | ['Ge', 'Ni', 'Sm'] | # generated using pymatgen
data_Sm2NiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16399300
_cell_length_b 4.22180912
_cell_length_c 7.14678434
_cell_angle_alpha 89.99702521
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 25 | [
62,
62,
28,
32,
32,
32
] | 6 | [
[
0,
0.999914,
0.003416
],
[
0,
0.499905,
0.498795
],
[
0.5,
0.00003,
0.323528
],
[
0.5,
0.499992,
0.838721
],
[
0.5,
0.50001,
0.189833
],
[
0.5,
0.999949,
0.645708
]
] | [
[
4.163993,
0,
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],
[
6.789186859332671e-16,
4.221809114309689,
0.00021919582302839076
],
[
0,
0,
7.14678434
]
] | [
true,
true,
true
] |
mp-159 | 0.00901 | 0 | Nd | 0.00901 | ['Nd'] | # generated using pymatgen
data_Nd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68816149
_cell_length_b 3.68816149
_cell_length_c 3.68816149
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd
_... | 225 | [
60
] | 1 | [
[
0,
0,
0
]
] | [
[
3.1940415435994667,
0,
1.8440807450000005
],
[
1.0646805145331557,
3.011371246494307,
1.8440807450000005
],
[
0,
0,
3.68816149
]
] | [
true,
true,
true
] |
mp-2694 | -0.501039 | 0 | LaAl2 | 0 | ['La', 'Al'] | # generated using pymatgen
data_LaAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75810346
_cell_length_b 5.75810346
_cell_length_c 5.75810346
_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 | [
57,
57,
13,
13,
13,
13
] | 6 | [
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.625,
0.625
]
] | [
[
4.986663873979073,
0,
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],
[
1.6622212913263579,
4.701471787718109,
2.8790517300000005
],
[
0,
0,
5.75810346
]
] | [
true,
true,
true
] |
mp-1223095 | -3.16795 | 2.1281 | La2Ti3(BiO6)2 | 0.021385 | ['Bi', 'La', 'O', 'Ti'] | # generated using pymatgen
data_La2Ti3(BiO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.90068440
_cell_length_b 16.90008588
_cell_length_c 3.85163982
_cell_angle_alpha 83.46570732
_cell_angle_beta 83.44801663
_cell_angle_gamma 13.08627606
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 42 | [
57,
57,
22,
22,
22,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 19 | [
[
0.562338,
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],
[
0.429894,
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],
[
0.005151,
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],
[
0.870836,
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],
[
0.128335,
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0.871665
],
[
0.711552,
0.711705,
0.288448
],
[
0.288295,
... | [
[
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0,
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],
[
16.348525712185353,
3.8262168956783116,
1.9231937127121346
],
[
0,
0,
3.85163982
]
] | [
true,
true,
true
] |
mp-19086 | -2.051543 | 0.5262 | BaCoO2 | 0.00247 | ['Ba', 'Co', 'O'] | # generated using pymatgen
data_BaCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91432191
_cell_length_b 5.91432191
_cell_length_c 6.89389200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999905
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 152 | [
56,
56,
56,
27,
27,
27,
8,
8,
8,
8,
8,
8
] | 12 | [
[
0.653293,
0,
0.833333
],
[
0,
0.653293,
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],
[
0.346707,
0.346707,
0.5
],
[
0.401245,
0.401245,
0
],
[
0,
0.598755,
0.6666666666666666
],
[
0.598755,
0,
0.3333333333333333
],
[
0.128047,
0.43078,
0.8... | [
[
5.91432191,
0,
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],
[
-2.9571608700748038,
5.121953069250487,
3.6214776981042803e-16
],
[
0,
0,
6.893892
]
] | [
true,
true,
true
] |
mp-754556 | -0.974297 | 0.7191 | Nb3N5 | 0.021783 | ['N', 'Nb'] | # generated using pymatgen
data_Nb3N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56422313
_cell_length_b 5.56422313
_cell_length_c 10.40135800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.75032708
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 63 | [
41,
41,
41,
41,
41,
41,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | [
[
0.869815,
0.130185,
0.940834
],
[
0.869815,
0.130185,
0.559166
],
[
0.79546,
0.20454,
0.25
],
[
0.20454,
0.79546,
0.75
],
[
0.130185,
0.869815,
0.059166
],
[
0.130185,
0.869815,
0.440834
],
[
0.69011,
0.30989,
... | [
[
5.56422313,
0,
3.4071040229480835e-16
],
[
-4.1834253902556515,
3.6687233535102304,
3.4071040229480835e-16
],
[
0,
0,
10.401358
]
] | [
true,
true,
true
] |
mp-569696 | -0.496764 | 0 | La(AlGa)2 | 0 | ['Al', 'Ga', 'La'] | # generated using pymatgen
data_La(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36078419
_cell_length_b 6.36078419
_cell_length_c 6.36078419
_cell_angle_alpha 140.54238208
_cell_angle_beta 140.54238208
_cell_angle_gamma 57.03068746
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 139 | [
57,
13,
13,
31,
31
] | 5 | [
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.614301,
0.614301,
0
],
[
0.385699,
0.385699,
0
]
] | [
[
4.042324597728872,
0,
-4.91112892911091
],
[
-0.5198742270426878,
4.008755285803893,
-4.91112892911091
],
[
0,
0,
6.36078419
]
] | [
true,
true,
true
] |
mp-1185121 | -0.298629 | 0 | LaZn3 | 0.054624 | ['La', 'Zn'] | # generated using pymatgen
data_LaZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62769591
_cell_length_b 6.62769591
_cell_length_c 4.46360900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999910
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 194 | [
57,
57,
30,
30,
30,
30,
30,
30
] | 8 | [
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.857184,
0.714367,
0.75
],
[
0.285633,
0.142816,
0.75
],
[
0.857184,
0.142816,
0.75
],
[
0.142816,
0.285633,
0.25
],
... | [
[
6.62769591,
0,
4.058293290951752e-16
],
[
-3.313847864840171,
5.739753078672023,
4.058293290951752e-16
],
[
0,
0,
4.463609
]
] | [
true,
true,
true
] |
mp-755142 | -3.569738 | 3.3784 | La2MgO4 | 0.069898 | ['La', 'Mg', 'O'] | # generated using pymatgen
data_La2MgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83200331
_cell_length_b 6.83200331
_cell_length_c 5.67019600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.87345129
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 64 | [
57,
57,
57,
57,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | [
[
0.137677,
0.862323,
0.487037
],
[
0.362323,
0.637677,
0.987037
],
[
0.637677,
0.362323,
0.012963
],
[
0.862323,
0.137677,
0.512963
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.735026,
0.764974,
0.25
],
[
... | [
[
6.83200331,
0,
4.183395492677811e-16
],
[
-4.560277477583248,
5.0872525546996314,
4.183395492677811e-16
],
[
0,
0,
5.670196
]
] | [
true,
true,
true
] |
mp-25405 | -2.155606 | 0.1784 | LiCuPO4F | 0.045485 | ['Cu', 'F', 'Li', 'O', 'P'] | # generated using pymatgen
data_LiCuPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23700100
_cell_length_b 5.25454724
_cell_length_c 7.25386293
_cell_angle_alpha 105.06756767
_cell_angle_beta 108.90846961
_cell_angle_gamma 98.11191525
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 2 | [
3,
3,
29,
29,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | 16 | [
[
0.432983,
0.076643,
0.808829
],
[
0.567017,
0.923357,
0.191171
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.883616,
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0.24109
],
[
0.116384,
0.448179,
0.75891
],
[
0.170916,
0.28692,
0.914091
],
[
... | [
[
4.95439915643405,
0,
-1.6970882336303483
],
[
-1.251645684946615,
4.917092563519008,
-1.365961382518631
],
[
0,
0,
7.25386293
]
] | [
true,
true,
true
] |
mp-1209526 | -0.904448 | 0 | PrBPt2 | 0 | ['B', 'Pr', 'Pt'] | # generated using pymatgen
data_PrBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52203560
_cell_length_b 5.52203560
_cell_length_c 7.99395400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999526
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 180 | [
59,
59,
59,
5,
5,
5,
78,
78,
78,
78,
78,
78
] | 12 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.166667
],
[
0.5,
0.5,
0.833333
],
[
0.5,
0,
0
],
[
0,
0.5,
0.6666666666666666
],
[
0.5,
0.5,
0.3333333333333333
],
[
0.152863,
0.305725,
0.5
],
[
0.694275,
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... | [
[
5.5220356,
0,
3.381271611158867e-16
],
[
-2.7610174043733378,
4.782223338617182,
3.381271611158867e-16
],
[
0,
0,
7.993954
]
] | [
true,
true,
true
] |
mp-1186508 | -0.545607 | 0 | Pm2InSn | 0 | ['In', 'Pm', 'Sn'] | # generated using pymatgen
data_Pm2InSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45782208
_cell_length_b 5.45782208
_cell_length_c 5.45782208
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
61,
61,
49,
50
] | 4 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
4.726612570615624,
0,
2.7289110400000003
],
[
1.5755375235385416,
4.45629306763185,
2.7289110400000003
],
[
0,
0,
5.45782208
]
] | [
true,
true,
true
] |
mp-1247173 | -1.139962 | 0 | Mg2Mn3AlS8 | 0.04581 | ['Al', 'Mg', 'Mn', 'S'] | # generated using pymatgen
data_Mg2Mn3AlS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26267359
_cell_length_b 7.26231183
_cell_length_c 7.26287138
_cell_angle_alpha 60.26905681
_cell_angle_beta 60.26852324
_cell_angle_gamma 60.27086084
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 166 | [
12,
12,
25,
25,
25,
13,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | [
[
0.875063,
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0.875084
],
[
0.124947,
0.124929,
0.124922
],
[
0.499952,
0.49999,
0.999986
],
[
0.000053,
0.500024,
0.499955
],
[
0.499992,
0.99997,
0.500074
],
[
0.500005,
0.499999,
0.499987
],
[
0.73851,
... | [
[
6.306609368238146,
0,
3.6018198110586193
],
[
2.0904135646317243,
5.949786020889382,
3.601581673458334
],
[
0,
0,
7.26287138
]
] | [
true,
true,
true
] |
mp-1223096 | -0.088597 | 0 | La2TiCo16 | 0.002111 | ['Co', 'La', 'Ti'] | # generated using pymatgen
data_La2TiCo16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38763665
_cell_length_b 6.38763701
_cell_length_c 6.38763665
_cell_angle_alpha 83.14700373
_cell_angle_beta 83.14700736
_cell_angle_gamma 83.14700373
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 160 | [
57,
57,
22,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 19 | [
[
0.654641,
0.654641,
0.654641
],
[
0.351347,
0.351347,
0.351347
],
[
0.093005,
0.093005,
0.093005
],
[
0.711779,
0.998203,
0.287414
],
[
0.998203,
0.287414,
0.711779
],
[
0.287414,
0.711779,
0.998203
],
[
0.998203,
... | [
[
6.342000640198143,
0,
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],
[
0.6760721076759275,
6.305862553736725,
0.762187988704425
],
[
0,
0,
6.38763665
]
] | [
true,
true,
true
] |
mp-571249 | 0.01368 | 0 | Tb | 0.01368 | ['Tb'] | # generated using pymatgen
data_Tb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57609961
_cell_length_b 3.57609961
_cell_length_c 17.36712200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999285
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | 194 | [
65,
65,
65,
65,
65,
65
] | 6 | [
[
0.6666666666666666,
0.3333333333333333,
0.916738
],
[
0,
0,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.583262
],
[
0.3333333333333333,
0.6666666666666666,
0.416738
],
[
0,
0,
0.75
],
[
0.3333333333333333,
0.6666666666... | [
[
3.57609961,
0,
2.1897294704092991e-16
],
[
-1.7880494185229903,
3.096993331856197,
2.1897294704092991e-16
],
[
0,
0,
17.367122
]
] | [
true,
true,
true
] |
mp-864734 | -0.68879 | 0 | HfInPd2 | 0 | ['Hf', 'In', 'Pd'] | # generated using pymatgen
data_HfInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66526144
_cell_length_b 4.66526144
_cell_length_c 4.66526144
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
72,
49,
46,
46
] | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
[
4.040234922335972,
0,
2.3326307200000005
],
[
1.3467449741119908,
3.80917001489396,
2.3326307200000005
],
[
0,
0,
4.66526144
]
] | [
true,
true,
true
] |
mp-1187348 | -0.874713 | 0 | TbHoRh2 | 0.008994 | ['Ho', 'Rh', 'Tb'] | # generated using pymatgen
data_TbHoRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85094768
_cell_length_b 4.85094768
_cell_length_c 4.85094768
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
65,
67,
45,
45
] | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
4.201043923309186,
0,
2.4254738400000004
],
[
1.4003479744363954,
3.9607821949792847,
2.4254738400000004
],
[
0,
0,
4.85094768
]
] | [
true,
true,
true
] |
mp-23353 | -0.445614 | 0.8462 | Cu2HgI4 | 0 | ['Cu', 'Hg', 'I'] | # generated using pymatgen
data_Cu2HgI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67149480
_cell_length_b 7.67149480
_cell_length_c 7.67149480
_cell_angle_alpha 132.28374580
_cell_angle_beta 132.28374580
_cell_angle_gamma 69.78124876
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 121 | [
29,
29,
80,
53,
53,
53,
53
] | 7 | [
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.5,
0.5,
0
],
[
0.633176,
0.633176,
0.534605
],
[
0.901429,
0.366824,
0
],
[
0.098571,
0.098571,
0.465395
],
[
0.366824,
0.901429,
0
]
] | [
[
5.675540562000414,
0,
-5.161402115270138
],
[
-1.1101260259917745,
5.565912402951351,
-5.161402115270138
],
[
0,
0,
7.6714948
]
] | [
true,
true,
true
] |
mp-2090 | -0.06793 | 0 | FeCo | 0 | ['Fe', 'Co'] | # generated using pymatgen
data_FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84344600
_cell_length_b 2.84344600
_cell_length_c 2.84344600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | 221 | [
26,
27
] | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
[
2.843446,
0,
1.7411085212241725e-16
],
[
4.572609915732433e-16,
2.843446,
1.7411085212241725e-16
],
[
0,
0,
2.843446
]
] | [
true,
true,
true
] |
mp-1217476 | -1.112019 | 0 | TbSi2IrRh | 0 | ['Ir', 'Rh', 'Si', 'Tb'] | # generated using pymatgen
data_TbSi2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77133918
_cell_length_b 5.77133918
_cell_length_c 5.77133918
_cell_angle_alpha 138.58121937
_cell_angle_beta 138.58121937
_cell_angle_gamma 60.01399015
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 119 | [
65,
14,
14,
77,
45
] | 5 | [
[
0,
0,
0
],
[
0.621609,
0.621609,
0
],
[
0.378391,
0.378391,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
]
] | [
[
3.8180738973386257,
0,
-4.3278941351498545
],
[
-0.5457027946224233,
3.778875063491758,
-4.3278941351498545
],
[
0,
0,
5.77133918
]
] | [
true,
true,
true
] |
mp-1232213 | -1.855261 | 0.2214 | YSe2 | 0.017414 | ['Se', 'Y'] | # generated using pymatgen
data_YSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57296362
_cell_length_b 7.57296362
_cell_length_c 7.57296362
_cell_angle_alpha 148.64465785
_cell_angle_beta 135.74353051
_cell_angle_gamma 55.23723701
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 71 | [
39,
39,
34,
34,
34,
34
] | 6 | [
[
0.849699,
0.849699,
0
],
[
0.150301,
0.150301,
0
],
[
0.706998,
0.206998,
0.5
],
[
0.293002,
0.793002,
0.5
],
[
0.788104,
0.5,
0.288104
],
[
0.211896,
0.5,
0.711896
]
] | [
[
5.284954237759256,
0,
-5.423931848265979
],
[
-0.44972738161016546,
3.9148002559346224,
-6.466982466978536
],
[
0,
0,
7.57296362
]
] | [
true,
true,
true
] |
mp-1186713 | 0.03037 | 0 | Pr3Dy | 0.03037 | ['Dy', 'Pr'] | # generated using pymatgen
data_Pr3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37239941
_cell_length_b 7.37239941
_cell_length_c 6.03207000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999466
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 194 | [
59,
59,
59,
59,
59,
59,
66,
66
] | 8 | [
[
0.167487,
0.334973,
0.25
],
[
0.665027,
0.832513,
0.25
],
[
0.167487,
0.832513,
0.25
],
[
0.832513,
0.665027,
0.75
],
[
0.334973,
0.167487,
0.75
],
[
0.832513,
0.167487,
0.75
],
[
0.3333333333333333,
0.66666666... | [
[
7.37239941,
0,
4.514292669746167e-16
],
[
-3.6861991099436096,
6.384685519461337,
4.514292669746167e-16
],
[
0,
0,
6.03207
]
] | [
true,
true,
true
] |
mp-1226069 | -0.301105 | 0 | Co3SiMo2 | 0 | ['Co', 'Mo', 'Si'] | # generated using pymatgen
data_Co3SiMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76879558
_cell_length_b 4.76879558
_cell_length_c 7.40046000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999422
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 194 | [
27,
27,
27,
27,
27,
27,
14,
14,
42,
42,
42,
42
] | 12 | [
[
0.828714,
0.171286,
0.25
],
[
0.828714,
0.657428,
0.25
],
[
0.342572,
0.171286,
0.25
],
[
0.171286,
0.828714,
0.75
],
[
0.171286,
0.342572,
0.75
],
[
0.657428,
0.828714,
0.75
],
[
0,
0,
0.5
],
[
0,
... | [
[
4.76879558,
0,
2.9200451214175227e-16
],
[
-2.384397373375739,
4.1298983582730475,
2.9200451214175227e-16
],
[
0,
0,
7.40046
]
] | [
true,
true,
true
] |
mp-1208115 | -1.965253 | 2.3775 | V2NO5 | 0.037641 | ['N', 'O', 'V'] | # generated using pymatgen
data_V2NO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11195907
_cell_length_b 6.11195907
_cell_length_c 11.65516338
_cell_angle_alpha 88.10304150
_cell_angle_beta 88.10304150
_cell_angle_gamma 34.89316059
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 12 | [
23,
23,
23,
23,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | [
[
0.779124,
0.779124,
0.339006
],
[
0.220876,
0.220876,
0.660994
],
[
0.930013,
0.930013,
0.657999
],
[
0.069987,
0.069987,
0.342001
],
[
0.544698,
0.544698,
0.981531
],
[
0.455302,
0.455302,
0.018469
],
[
0.392381,
... | [
[
6.1086095608761735,
0,
0.2023188229687585
],
[
5.009200076880803,
3.4961443558590592,
0.2023188229687585
],
[
0,
0,
11.65516338
]
] | [
true,
true,
true
] |
mp-23206 | -0.312472 | 0 | BiPd | 0.00836 | ['Bi', 'Pd'] | # generated using pymatgen
data_BiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85224100
_cell_length_b 5.73430900
_cell_length_c 5.75015261
_cell_angle_alpha 78.89815893
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | 4 | [
83,
83,
83,
83,
83,
83,
83,
83,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | [
[
0.287202,
0.113138,
0.848592
],
[
0.787202,
0.886862,
0.151408
],
[
0.292496,
0.640548,
0.396827
],
[
0.792496,
0.359452,
0.603173
],
[
0.509037,
0.116697,
0.343572
],
[
0.009037,
0.883303,
0.656428
],
[
0.504929,
... | [
[
10.852241,
0,
6.645081102112835e-16
],
[
9.048905953459943e-16,
5.626999877950547,
1.1041612568033394
],
[
0,
0,
5.75015261
]
] | [
true,
true,
true
] |
mp-1187320 | 0.038913 | 0 | Tb5Mg | 0.067352 | ['Mg', 'Tb'] | # generated using pymatgen
data_Tb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31809284
_cell_length_b 9.31809284
_cell_length_c 5.64080700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.76660774
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 38 | [
65,
65,
65,
65,
65,
12
] | 6 | [
[
0.001484,
0.998516,
0
],
[
0.671094,
0.328906,
0
],
[
0.332286,
0.667714,
0
],
[
0.554582,
0.445418,
0.5
],
[
0.884985,
0.115015,
0.5
],
[
0.222239,
0.777761,
0.5
]
] | [
[
9.31809284,
0,
5.705686285331935e-16
],
[
-8.625294688501429,
3.525782992665363,
5.705686285331935e-16
],
[
0,
0,
5.640807
]
] | [
true,
true,
true
] |
mp-866009 | -0.497251 | 0 | DyZrRu2 | 0.001464 | ['Dy', 'Ru', 'Zr'] | # generated using pymatgen
data_DyZrRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71905530
_cell_length_b 4.71905530
_cell_length_c 4.71905530
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
66,
40,
44,
44
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
4.086821771663595,
0,
2.3595276500000004
],
[
1.3622739238878652,
3.853092517658864,
2.3595276500000004
],
[
0,
0,
4.7190553
]
] | [
true,
true,
true
] |
mp-1219358 | -0.394496 | 0 | ScAlFe | 0 | ['Al', 'Fe', 'Sc'] | # generated using pymatgen
data_ScAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12293962
_cell_length_b 5.20775335
_cell_length_c 8.36926200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.55063236
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 38 | [
21,
21,
21,
21,
13,
13,
13,
13,
26,
26,
26,
26
] | 12 | [
[
0.665973,
0.332972,
0.551773
],
[
0.340096,
0.670058,
0.424323
],
[
0.340096,
0.670058,
0.075677
],
[
0.665973,
0.332972,
0.948227
],
[
0.985196,
0.992589,
0.485741
],
[
0.985196,
0.992589,
0.014259
],
[
0.177044,
... | [
[
5.12293962,
0,
3.136895803929079e-16
],
[
-2.6470988799864505,
4.484814653250533,
3.188829235413203e-16
],
[
0,
0,
8.369262
]
] | [
true,
true,
true
] |
mp-753230 | -1.836075 | 2.2938 | LiFe(CO3)2 | 0.079192 | ['C', 'Fe', 'Li', 'O'] | # generated using pymatgen
data_LiFe(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16427069
_cell_length_b 6.16427069
_cell_length_c 8.30347605
_cell_angle_alpha 82.67357696
_cell_angle_beta 82.67357696
_cell_angle_gamma 126.06705264
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 9 | [
3,
3,
26,
26,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.545444,
0.718134,
0.655956
],
[
0.718134,
0.545444,
0.155956
],
[
0.170558,
0.904014,
0.500015
],
[
0.904014,
0.170558,
0.000015
],
[
0.947673,
0.615241,
0.789681
],
[
0.997044,
0.15,
0.705237
],
[
0.615241,
... | [
[
6.113943974295059,
0,
0.786080287740522
],
[
-3.760041665909888,
4.821036982998622,
0.786080287740522
],
[
0,
0,
8.30347605
]
] | [
true,
true,
true
] |
mp-862560 | -1.434959 | 0.208 | Cu3Mo2(HO5)2 | 0.029643 | ['Cu', 'H', 'Mo', 'O'] | # generated using pymatgen
data_Cu3Mo2(HO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40273900
_cell_length_b 5.68633589
_cell_length_c 7.61052594
_cell_angle_alpha 103.42623327
_cell_angle_beta 106.50203247
_cell_angle_gamma 97.32935825
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 2 | [
29,
29,
29,
42,
42,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 17 | [
[
0.228816,
0.086206,
0.192892
],
[
0.771184,
0.913794,
0.807108
],
[
0,
0.5,
0
],
[
0.685545,
0.720831,
0.308097
],
[
0.314455,
0.279169,
0.691903
],
[
0.77083,
0.173345,
0.132339
],
[
0.22917,
0.826655,
0.8... | [
[
5.180198339905248,
0,
-1.5346445390916816
],
[
-1.147736230889577,
5.410531296319897,
-1.3203289324060177
],
[
0,
0,
7.61052594
]
] | [
true,
true,
true
] |
mp-1113480 | -1.623649 | 0.9802 | Cs2AgMoCl6 | 0.043438 | ['Ag', 'Cl', 'Cs', 'Mo'] | # generated using pymatgen
data_Cs2AgMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44442302
_cell_length_b 7.44442302
_cell_length_c 7.44442302
_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,
47,
42,
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
],
[
0.764394,
0.235606,
0.235606
],
[
0.235606,
0.235606,
0.764394
],
[
0.235606,
0.764394,
0.764394
],
[
0.235606,
0.7643... | [
[
6.44705945183767,
0,
3.722211510000001
],
[
2.1490198172792234,
6.078345942809656,
3.722211510000001
],
[
0,
0,
7.44442302
]
] | [
true,
true,
true
] |
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