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 sequencelengths 1 20 | natoms int64 1 20 | positions sequencelengths 1 20 | cell sequencelengths 3 3 | pbc sequencelengths 3 3 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1221227 | -1.63746 | 0.2133 | Na3MnCoNiO6 | 0.043001 | ['Co', 'Mn', 'Na', 'Ni', 'O'] | # generated using pymatgen
data_Na3MnCoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97762755
_cell_length_b 7.97762755
_cell_length_c 5.63711369
_cell_angle_alpha 72.48857871
_cell_angle_beta 72.48857871
_cell_angle_gamma 21.88936910
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 8 | [
11,
11,
11,
25,
27,
28,
8,
8,
8,
8,
8,
8
] | 12 | [
[
0.333489,
0.333489,
0.001785
],
[
0.999877,
0.999877,
0.999725
],
[
0.667975,
0.667975,
0.995662
],
[
0.500177,
0.500177,
0.500733
],
[
0.826264,
0.826264,
0.493492
],
[
0.167036,
0.167036,
0.5058
],
[
0.927683,
... | [
[
7.607920271664841,
0,
2.400435474348391
],
[
7.00482762372816,
2.968642925961915,
2.400435474348391
],
[
0,
0,
5.63711369
]
] | [
true,
true,
true
] |
mp-974729 | -0.314759 | 0 | Nd(Al2Cu)4 | 0 | ['Al', 'Cu', 'Nd'] | # generated using pymatgen
data_Nd(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80986360
_cell_length_b 6.80986360
_cell_length_c 6.80986360
_cell_angle_alpha 98.37904047
_cell_angle_beta 98.37904047
_cell_angle_gamma 135.11768988
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 139 | [
60,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | 13 | [
[
0,
0,
0
],
[
0.278778,
0.5,
0.778778
],
[
0.5,
0.721222,
0.221222
],
[
0.65106,
0,
0.65106
],
[
0,
0.34894,
0.34894
],
[
0,
0.65106,
0.65106
],
[
0.34894,
0,
0.34894
],
[
0.721222,
0.5,
0.22... | [
[
6.737173112560115,
0,
-0.992341021021505
],
[
-5.023407947819685,
4.489418017781923,
-0.992341021021505
],
[
0,
0,
6.8098636
]
] | [
true,
true,
true
] |
mp-1185360 | -0.193761 | 0 | LiMnIr2 | 0.018075 | ['Ir', 'Li', 'Mn'] | # generated using pymatgen
data_LiMnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16442336
_cell_length_b 4.16442336
_cell_length_c 4.16442336
_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,
25,
77,
77
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
3.606496421873348,
0,
2.0822116800000003
],
[
1.202165473957783,
3.400237434975552,
2.0822116800000003
],
[
0,
0,
4.16442336
]
] | [
true,
true,
true
] |
mp-1188861 | -0.584694 | 3.8556 | LiCSN | 0.048847 | ['C', 'Li', 'N', 'S'] | # generated using pymatgen
data_LiCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85878300
_cell_length_b 5.34539600
_cell_length_c 12.34309100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 62 | [
3,
3,
3,
3,
6,
6,
6,
6,
16,
16,
16,
16,
7,
7,
7,
7
] | 16 | [
[
0.25,
0.438641,
0.901234
],
[
0.25,
0.061359,
0.401234
],
[
0.75,
0.561359,
0.098766
],
[
0.75,
0.938641,
0.598766
],
[
0.25,
0.389557,
0.609468
],
[
0.25,
0.110443,
0.109468
],
[
0.75,
0.610443,
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... | [
[
3.858783,
0,
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],
[
8.596052379090893e-16,
5.345396,
3.2731110507875325e-16
],
[
0,
0,
12.343091
]
] | [
true,
true,
true
] |
mp-677272 | -2.474759 | 0.4707 | La2EuS4 | 0 | ['Eu', 'La', 'S'] | # generated using pymatgen
data_La2EuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58418904
_cell_length_b 7.58418904
_cell_length_c 7.58418904
_cell_angle_alpha 109.26701102
_cell_angle_beta 109.26701102
_cell_angle_gamma 109.88041642
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 122 | [
57,
57,
57,
57,
63,
63,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | [
[
0.625,
0.246807,
0.121807
],
[
0.496807,
0.375,
0.621807
],
[
0.125,
0.503193,
0.878193
],
[
0.753193,
0.875,
0.378193
],
[
0.25,
0.75,
0.5
],
[
0,
0,
0
],
[
0.72623,
0.128079,
0.749343
],
[
0.22688... | [
[
7.1594069104086655,
0,
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],
[
-3.6068538461028594,
6.184473513700286,
-2.502561904458862
],
[
0,
0,
7.58418904
]
] | [
true,
true,
true
] |
mp-1104517 | -0.641076 | 0 | Yb3Ga9Pt2 | 0 | ['Ga', 'Pt', 'Yb'] | # generated using pymatgen
data_Yb3Ga9Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15825496
_cell_length_b 8.15825496
_cell_length_c 8.15825496
_cell_angle_alpha 149.44334390
_cell_angle_beta 106.91890144
_cell_angle_gamma 81.24876497
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 71 | [
70,
70,
70,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78
] | 14 | [
[
0.5,
0.5,
0
],
[
0.201733,
0.201733,
0
],
[
0.798267,
0.798267,
0
],
[
0.643688,
0.363592,
0.280096
],
[
0.356312,
0.636408,
0.719904
],
[
0.083495,
0.363592,
0.719904
],
[
0.916505,
0.636408,
0.280096
],... | [
[
7.805146363007919,
0,
-2.374197600114376
],
[
-0.8395895909099839,
4.061708764365852,
-7.0252925365904755
],
[
0,
0,
8.15825496
]
] | [
true,
true,
true
] |
mp-561310 | -2.160561 | 4.3134 | NaLiCO3 | 0.009368 | ['C', 'Li', 'Na', 'O'] | # generated using pymatgen
data_NaLiCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41836170
_cell_length_b 8.41836170
_cell_length_c 3.40376100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999762
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 189 | [
11,
11,
11,
3,
3,
3,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | [
[
0.344482,
0.344482,
0.5
],
[
0,
0.655518,
0.5
],
[
0.655518,
0,
0.5
],
[
0.710211,
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0
],
[
0.289789,
0,
0
],
[
0,
0.289789,
0
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.333333333... | [
[
8.4183617,
0,
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],
[
-4.209180547160486,
7.29051526529042,
5.154759854984836e-16
],
[
0,
0,
3.403761
]
] | [
true,
true,
true
] |
mp-777964 | -1.697508 | 0 | Na2BiO3 | 0.033273 | ['Bi', 'Na', 'O'] | # generated using pymatgen
data_Na2BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98276482
_cell_length_b 5.98276482
_cell_length_c 5.95252810
_cell_angle_alpha 80.19609968
_cell_angle_beta 80.19609968
_cell_angle_gamma 119.79711733
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 12 | [
11,
11,
11,
11,
83,
83,
8,
8,
8,
8,
8,
8
] | 12 | [
[
0.841168,
0.158832,
0.5
],
[
0.158832,
0.841168,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.333131,
0.666869,
0
],
[
0.666869,
0.333131,
0
],
[
0.714009,
0.714009,
0.774766
],
[
0.926516,
0.5628... | [
[
5.895394373974704,
0,
1.0187247256923881
],
[
-3.193113324634337,
4.9557746236824824,
1.0187247256923881
],
[
0,
0,
5.9525281
]
] | [
true,
true,
true
] |
mp-1078776 | -0.73661 | 1.4018 | InBiS3 | 0.003336 | ['Bi', 'In', 'S'] | # generated using pymatgen
data_InBiS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93575700
_cell_length_b 6.67033000
_cell_length_c 9.94385815
_cell_angle_alpha 88.66672546
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 11 | [
49,
49,
83,
83,
16,
16,
16,
16,
16,
16
] | 10 | [
[
0.25,
0.754424,
0.997094
],
[
0.75,
0.245576,
0.002906
],
[
0.25,
0.395827,
0.349102
],
[
0.75,
0.604173,
0.650898
],
[
0.75,
0.251241,
0.511136
],
[
0.25,
0.748759,
0.488864
],
[
0.25,
0.427814,
0.850872
... | [
[
3.935757,
0,
2.409956106135895e-16
],
[
1.0723804658924626e-15,
6.66852410858151,
0.15520477494968574
],
[
0,
0,
9.94385815
]
] | [
true,
true,
true
] |
mp-1217581 | -0.521304 | 0 | TbAlNi4 | 0 | ['Al', 'Ni', 'Tb'] | # generated using pymatgen
data_TbAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89161618
_cell_length_b 4.89161618
_cell_length_c 4.00442400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.33985884
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 65 | [
65,
13,
28,
28,
28,
28
] | 6 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.166306,
0.833694,
0
],
[
0.833694,
0.166306,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | [
[
4.89161618,
0,
2.9952510487472016e-16
],
[
-2.3220532050452727,
4.30534293237795,
2.9952510487472016e-16
],
[
0,
0,
4.004424
]
] | [
true,
true,
true
] |
mp-1226849 | -0.521159 | 0.5664 | CdIn3Te4As | 0.009405 | ['As', 'Cd', 'In', 'Te'] | # generated using pymatgen
data_CdIn3Te4As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39789338
_cell_length_b 7.86179184
_cell_length_c 7.75471327
_cell_angle_alpha 100.12584288
_cell_angle_beta 114.19208370
_cell_angle_gamma 65.68166638
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 1 | [
48,
49,
49,
49,
52,
52,
52,
52,
33
] | 9 | [
[
0.001603,
0.008861,
0.004625
],
[
0.581542,
0.206734,
0.387281
],
[
0.209491,
0.39599,
0.815731
],
[
0.811402,
0.590215,
0.193764
],
[
0.355563,
0.703856,
0.878437
],
[
0.973799,
0.894442,
0.323859
],
[
0.537836,
... | [
[
5.836009556221621,
0,
-2.6218375543762686
],
[
2.928288279391574,
7.1639692971931686,
-1.3821876128594677
],
[
0,
0,
7.75471327
]
] | [
true,
true,
true
] |
mp-1188441 | -0.08503 | 0 | TiCu4 | 0 | ['Cu', 'Ti'] | # generated using pymatgen
data_TiCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33620500
_cell_length_b 4.49819700
_cell_length_c 13.03164300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 62 | [
22,
22,
22,
22,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 20 | [
[
0.25,
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0.59671
],
[
0.25,
0.659179,
0.90329
],
[
0.75,
0.840821,
0.40329
],
[
0.75,
0.340821,
0.09671
],
[
0.25,
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0.003039
],
[
0.25,
0.663446,
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],
[
0.75,
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],
... | [
[
4.336205,
0,
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],
[
7.233652478407497e-16,
4.498197,
2.7543512789921133e-16
],
[
0,
0,
13.031643
]
] | [
true,
true,
true
] |
mp-2400 | -1.078382 | 1.2566 | NaS | 0 | ['Na', 'S'] | # generated using pymatgen
data_NaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51430988
_cell_length_b 4.51430988
_cell_length_c 10.28414900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999822
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 194 | [
11,
11,
11,
11,
16,
16,
16,
16
] | 8 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333333333333,
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0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.75
],
[
0.3333333333333333,
0.6666666666666666,
0.644551
],
[
0.6666666666666666,
0.3333333333333333,
... | [
[
4.51430988,
0,
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],
[
-2.257154818543888,
3.909507106757797,
2.764217572450636e-16
],
[
0,
0,
10.284149
]
] | [
true,
true,
true
] |
mp-755297 | -1.742646 | 2.5515 | Li2CoO2 | 0.039063 | ['Co', 'Li', 'O'] | # generated using pymatgen
data_Li2CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15302050
_cell_length_b 3.15302050
_cell_length_c 5.12425300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001056
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 164 | [
3,
3,
27,
8,
8
] | 5 | [
[
0.3333333333333333,
0.6666666666666666,
0.642531
],
[
0.6666666666666666,
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0.357469
],
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.237127
],
[
0.6666666666666666,
0.3333333333333333,
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]
] | [
[
3.1530205,
0,
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],
[
-1.5765107532672729,
2.730595561091555,
1.9306682314854935e-16
],
[
0,
0,
5.124253
]
] | [
true,
true,
true
] |
mp-1112148 | -1.157469 | 1.4011 | Cs2NaMoI6 | 0.071358 | ['Cs', 'I', 'Mo', 'Na'] | # generated using pymatgen
data_Cs2NaMoI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51144998
_cell_length_b 8.51144998
_cell_length_c 8.51144998
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 225 | [
55,
55,
11,
42,
53,
53,
53,
53,
53,
53
] | 10 | [
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.765228,
0.234772,
0.234772
],
[
0.234772,
0.234772,
0.765228
],
[
0.234772,
0.765228,
0.765228
],
[
0.234772,
0.7652... | [
[
7.371131905720552,
0,
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],
[
2.4570439685735175,
6.949569807407362,
4.255724990000001
],
[
0,
0,
8.51144998
]
] | [
true,
true,
true
] |
mp-20950 | -1.000601 | 0 | Nd(SiPt)2 | 0.076362 | ['Nd', 'Si', 'Pt'] | # generated using pymatgen
data_Nd(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82843910
_cell_length_b 5.82843910
_cell_length_c 5.82843910
_cell_angle_alpha 137.21871120
_cell_angle_beta 137.21871120
_cell_angle_gamma 62.10171091
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 139 | [
60,
14,
14,
78,
78
] | 5 | [
[
0,
0,
0
],
[
0.620112,
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0
],
[
0.379888,
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0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
]
] | [
[
3.958685467463805,
0,
-4.277792855211631
],
[
-0.6073995504425328,
3.9118098645551953,
-4.277792855211631
],
[
0,
0,
5.8284391
]
] | [
true,
true,
true
] |
mp-1019278 | -0.835395 | 0 | TbGeAu | 0 | ['Au', 'Ge', 'Tb'] | # generated using pymatgen
data_TbGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48471018
_cell_length_b 4.48471018
_cell_length_c 7.38158900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000270
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 186 | [
65,
65,
32,
32,
79,
79
] | 6 | [
[
0,
0,
0.750057
],
[
0,
0,
0.250057
],
[
0.6666666666666666,
0.3333333333333333,
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],
[
0.3333333333333333,
0.6666666666666666,
0.455915
],
[
0.6666666666666666,
0.3333333333333333,
0.534028
],
[
0.3333333333333333,
0.66... | [
[
4.48471018,
0,
2.7460929835202753e-16
],
[
-2.242355273023199,
3.883872838822184,
2.7460929835202753e-16
],
[
0,
0,
7.381589
]
] | [
true,
true,
true
] |
mp-547792 | -2.053321 | 2.6838 | KSbO3 | 0 | ['K', 'O', 'Sb'] | # generated using pymatgen
data_KSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97041255
_cell_length_b 6.97041255
_cell_length_c 6.97041317
_cell_angle_alpha 46.25064804
_cell_angle_beta 46.25064804
_cell_angle_gamma 46.25064605
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 148 | [
19,
19,
51,
51,
8,
8,
8,
8,
8,
8
] | 10 | [
[
0.638916,
0.638916,
0.638916
],
[
0.361084,
0.361084,
0.361084
],
[
0.835757,
0.835757,
0.835757
],
[
0.164243,
0.164243,
0.164243
],
[
0.835544,
0.034928,
0.442648
],
[
0.442648,
0.835544,
0.034928
],
[
0.034928,
... | [
[
5.03522934425256,
0,
4.820074332204373
],
[
2.058454652119905,
4.5952474355999575,
4.820074332204373
],
[
0,
0,
6.97041317
]
] | [
true,
true,
true
] |
mp-16341 | -0.275064 | 0 | Li2HgGe | 0.052238 | ['Li', 'Hg', 'Ge'] | # generated using pymatgen
data_Li2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57798608
_cell_length_b 4.57798608
_cell_length_c 4.57798608
_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,
3,
80,
32
] | 4 | [
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
3.964652243451539,
0,
2.2889930400000003
],
[
1.3215507478171797,
3.737909981854723,
2.2889930400000003
],
[
0,
0,
4.57798608
]
] | [
true,
true,
true
] |
mp-1215947 | -0.507097 | 0 | YLu(BIr)8 | 0.026723 | ['B', 'Ir', 'Lu', 'Y'] | # generated using pymatgen
data_YLu(BIr)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39752700
_cell_length_b 5.39752700
_cell_length_c 7.45430100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 115 | [
39,
71,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] | 18 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.327143,
0,
0.153109
],
[
0.672857,
0,
0.153109
],
[
0.5,
0.827748,
0.653555
],
[
0.5,
0.172252,
0.653555
],
[
0.172252,
0.5,
0.346445
],
[
0.827748,
0.5,
0.... | [
[
5.397527,
0,
3.305032081930708e-16
],
[
8.679885420941186e-16,
5.397527,
3.305032081930708e-16
],
[
0,
0,
7.454301
]
] | [
true,
true,
true
] |
mp-1224950 | -0.229693 | 0 | FeCoSb4 | 0.030465 | ['Co', 'Fe', 'Sb'] | # generated using pymatgen
data_FeCoSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27083900
_cell_length_b 5.74183700
_cell_length_c 6.47423013
_cell_angle_alpha 89.86441176
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 10 | [
26,
27,
51,
51,
51,
51
] | 6 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.304506,
0.143812
],
[
0.5,
0.695494,
0.856188
],
[
0,
0.804925,
0.354461
],
[
0,
0.195075,
0.645539
]
] | [
[
3.270839,
0,
2.002811255938165e-16
],
[
9.233552275804383e-16,
5.741820922465759,
0.013587821880972689
],
[
0,
0,
6.47423013
]
] | [
true,
true,
true
] |
mp-867272 | -0.221279 | 0 | LiAlCu2 | 0 | ['Li', 'Al', 'Cu'] | # generated using pymatgen
data_LiAlCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15647407
_cell_length_b 4.15647407
_cell_length_c 4.15647407
_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,
13,
29,
29
] | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
[
3.5996121347912986,
0,
2.0782370350000003
],
[
1.1998707115970997,
3.3937468668697495,
2.0782370350000003
],
[
0,
0,
4.15647407
]
] | [
true,
true,
true
] |
mp-1185774 | -0.034071 | 0 | Mg2Sc | 0.005373 | ['Mg', 'Sc'] | # generated using pymatgen
data_Mg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45343521
_cell_length_b 8.45343521
_cell_length_c 5.17871400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.76735609
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 63 | [
12,
12,
12,
12,
21,
21
] | 6 | [
[
0.110998,
0.889002,
0.25
],
[
0.777043,
0.222957,
0.25
],
[
0.889002,
0.110998,
0.75
],
[
0.222957,
0.777043,
0.75
],
[
0.443954,
0.556046,
0.25
],
[
0.556046,
0.443954,
0.75
]
] | [
[
8.45343521,
0,
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],
[
-7.824965939930879,
3.1985113550821427,
5.176236185863017e-16
],
[
0,
0,
5.178714
]
] | [
true,
true,
true
] |
mp-776164 | -2.821977 | 3.0526 | LiFeF4 | 0.009247 | ['F', 'Fe', 'Li'] | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77274800
_cell_length_b 5.64939900
_cell_length_c 5.65908464
_cell_angle_alpha 65.36232642
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 14 | [
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.706884,
0.857568,
0.839763
],
[
0.793116,
0.857568,
0.339763
],
[
0.314542,
0.672927,
0.63758
],
[
0.185458,
0.672927,
0.137... | [
[
4.772748,
0,
2.922465280668466e-16
],
[
-3.1443358408911706e-16,
5.135090122442454,
2.3551132659799907
],
[
0,
0,
5.65908464
]
] | [
true,
true,
true
] |
mp-30875 | -0.333133 | 0.0452 | Ti2Sn | 0 | ['Ti', 'Sn'] | # generated using pymatgen
data_Ti2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75322646
_cell_length_b 4.75322646
_cell_length_c 5.64179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000644
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 194 | [
22,
22,
22,
22,
50,
50
] | 6 | [
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.75
],
[
0.3333333333333333,
0.6666666666666666,
0.25... | [
[
4.75322646,
0,
2.910511784930752e-16
],
[
-2.3766136926817394,
4.116414597170916,
2.910511784930752e-16
],
[
0,
0,
5.641794
]
] | [
true,
true,
true
] |
mp-15822 | -0.699879 | 0 | LiSmGe | 0 | ['Ge', 'Li', 'Sm'] | # generated using pymatgen
data_LiSmGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22309545
_cell_length_b 7.22309545
_cell_length_c 4.33438400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999500
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 189 | [
3,
3,
3,
62,
62,
62,
32,
32,
32
] | 9 | [
[
0.232941,
0,
0.5
],
[
0.767059,
0.767059,
0.5
],
[
0,
0.232941,
0.5
],
[
0,
0.579494,
0
],
[
0.579494,
0,
0
],
[
0.420506,
0.420506,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
0.6666666... | [
[
7.22309545,
0,
4.4228703613891554e-16
],
[
-3.6115471791147384,
6.255384468826762,
4.4228703613891554e-16
],
[
0,
0,
4.334384
]
] | [
true,
true,
true
] |
mp-1111567 | -3.297337 | 4.7378 | K2ScTlF6 | 0.054022 | ['F', 'K', 'Sc', 'Tl'] | # generated using pymatgen
data_K2ScTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60952649
_cell_length_b 6.60952649
_cell_length_c 6.60952649
_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,
21,
81,
9,
9,
9,
9,
9,
9
] | 10 | [
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.7826,
0.2174,
0.2174
],
[
0.2174,
0.2174,
0.7826
],
[
0.2174,
0.7826,
0.7826
],
[
0.2174,
0.7826,
0.2174
],
... | [
[
5.724017847326193,
0,
3.304763245000001
],
[
1.9080059491087313,
5.396655780636234,
3.304763245000001
],
[
0,
0,
6.60952649
]
] | [
true,
true,
true
] |
mp-684705 | -2.826178 | 1.3135 | CaLaMnMoO6 | 0.063149 | ['Ca', 'La', 'Mn', 'Mo', 'O'] | # generated using pymatgen
data_CaLaMnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60984294
_cell_length_b 5.77462000
_cell_length_c 8.07235025
_cell_angle_alpha 89.99872078
_cell_angle_beta 90.72030227
_cell_angle_gamma 90.00005527
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 7 | [
20,
20,
57,
57,
25,
25,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.488692,
0.444622,
0.254479
],
[
0.988695,
0.055395,
0.754469
],
[
0.009123,
0.947129,
0.243606
],
[
0.509138,
0.552865,
0.743606
],
[
0.000324,
0.497619,
0.999872
],
[
0.500331,
0.002337,
0.499864
],
[
0.500579,
... | [
[
5.6093996384101095,
0,
-0.07052310311084875
],
[
-0.000003949971722506305,
5.774619998559391,
0.00012892763583301125
],
[
0,
0,
8.07235025
]
] | [
true,
true,
true
] |
mp-2832 | -0.810392 | 0 | Cr2Se3 | 0 | ['Cr', 'Se'] | # generated using pymatgen
data_Cr2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94430285
_cell_length_b 6.94430285
_cell_length_c 6.94430231
_cell_angle_alpha 54.49979547
_cell_angle_beta 54.49979547
_cell_angle_gamma 54.49979337
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 148 | [
24,
24,
24,
24,
34,
34,
34,
34,
34,
34
] | 10 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.676095,
0.676095,
0.676095
],
[
0.323905,
0.323905,
0.323905
],
[
0.737924,
0.095833,
0.403751
],
[
0.403751,
0.737924,
0.095833
],
[
0.095833,
0.403751,
0.737924
],
[
... | [
[
5.653450319135807,
0,
4.0325973716181185
],
[
2.076915270349653,
5.258129274820579,
4.0325973716181185
],
[
0,
0,
6.94430231
]
] | [
true,
true,
true
] |
mp-865364 | -0.362179 | 0 | DyTaRu2 | 0 | ['Dy', 'Ta', 'Ru'] | # generated using pymatgen
data_DyTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63105444
_cell_length_b 4.63105444
_cell_length_c 4.63105444
_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,
73,
44,
44
] | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
[
4.010610791348717,
0,
2.3155272200000003
],
[
1.3368702637829057,
3.7812401163501645,
2.3155272200000003
],
[
0,
0,
4.63105444
]
] | [
true,
true,
true
] |
mp-12571 | -0.630917 | 0 | HfBeSi | 0 | ['Hf', 'Be', 'Si'] | # generated using pymatgen
data_HfBeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70796845
_cell_length_b 3.70796845
_cell_length_c 7.13466800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000797
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 194 | [
72,
72,
4,
4,
14,
14
] | 6 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
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],
[
0.6666666666666666,
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0.75
],
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25... | [
[
3.70796845,
0,
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],
[
-1.8539846716859933,
3.2111946162368894,
2.2704758468159365e-16
],
[
0,
0,
7.134668
]
] | [
true,
true,
true
] |
mp-1225679 | -0.614645 | 0 | ErGaNi | 0.039164 | ['Er', 'Ga', 'Ni'] | # generated using pymatgen
data_ErGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17836800
_cell_length_b 5.26181399
_cell_length_c 5.69279526
_cell_angle_alpha 93.14931318
_cell_angle_beta 111.52992972
_cell_angle_gamma 66.60635141
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 12 | [
68,
68,
31,
31,
28,
28
] | 6 | [
[
0.744368,
0.699128,
0.187864
],
[
0.255632,
0.300872,
0.812136
],
[
0.573799,
0.251795,
0.399392
],
[
0.426201,
0.748205,
0.600608
],
[
0.046801,
0.112264,
0.205866
],
[
0.953199,
0.887736,
0.794134
]
] | [
[
3.8868265136094178,
0,
-1.5334075767801787
],
[
2.131843576706587,
4.801912668813072,
-0.2890746459084802
],
[
0,
0,
5.69279526
]
] | [
true,
true,
true
] |
mp-1102038 | -0.263293 | 2.9992 | MgH2 | 0.031086 | ['H', 'Mg'] | # generated using pymatgen
data_MgH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82323400
_cell_length_b 4.82323400
_cell_length_c 4.82323400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | 205 | [
12,
12,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.151915,
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0.348085
],
[
0.848085,
0.348085,
0.151915
],
[
0.348085,
0.151915,
0.848085
],
[
0.651915,
0.651915,
0.65... | [
[
4.823234,
0,
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],
[
7.756351840090442e-16,
4.823234,
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],
[
0,
0,
4.823234
]
] | [
true,
true,
true
] |
mp-1187002 | -0.204186 | 0 | Sm2MgCd | 0.005349 | ['Cd', 'Mg', 'Sm'] | # generated using pymatgen
data_Sm2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41506899
_cell_length_b 5.41506899
_cell_length_c 5.41506899
_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,
12,
48
] | 4 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
[
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0,
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],
[
1.5631957695284473,
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2.7075344950000004
],
[
0,
0,
5.41506899
]
] | [
true,
true,
true
] |
mp-15634 | -3.299204 | 0 | Cs2NaTiF6 | 0.000447 | ['Cs', 'F', 'Na', 'Ti'] | # generated using pymatgen
data_Cs2NaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09355233
_cell_length_b 11.09355233
_cell_length_c 11.09355250
_cell_angle_alpha 33.45975831
_cell_angle_beta 33.45975831
_cell_angle_gamma 33.45976157
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 166 | [
55,
55,
55,
55,
11,
11,
22,
22,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | [
[
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],
[
0.281558,
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],
[
0.872013,
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0.127987,
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[
0.59722,
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[
0,
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],
[
0,
0,
11.0935525
]
] | [
true,
true,
true
] |
mp-1667 | -0.097637 | 0 | Co2Ge | 0.052239 | ['Co', 'Ge'] | # generated using pymatgen
data_Co2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00527980
_cell_length_b 4.00527980
_cell_length_c 5.01504900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999672
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 194 | [
27,
27,
27,
27,
32,
32
] | 6 | [
[
0.3333333333333333,
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0,
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[
0,
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],
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],
[
0.6666666666666666,
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0.75
],
[
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0.25... | [
[
4.0052798,
0,
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],
[
-2.002639701429508,
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],
[
0,
0,
5.015049
]
] | [
true,
true,
true
] |
mp-29337 | -0.636772 | 1.4384 | Tl3BS3 | 0 | ['B', 'S', 'Tl'] | # generated using pymatgen
data_Tl3BS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99077500
_cell_length_b 5.78985100
_cell_length_c 6.73770184
_cell_angle_alpha 81.83967598
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 11 | [
81,
81,
81,
81,
81,
81,
5,
5,
16,
16,
16,
16,
16,
16
] | 14 | [
[
0.04849,
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],
[
0.54849,
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],
[
0.95151,
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],
[
0.45151,
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0.67125
],
[
0.25,
0.159583,
0.991263
],
[
0.75,
0.840417,
0.008737
],
[
0.25,
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0.... | [
[
9.990775,
0,
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],
[
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5.731227373530518,
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],
[
0,
0,
6.73770184
]
] | [
true,
true,
true
] |
mp-1102002 | -0.417093 | 0.2624 | FeTe2 | 0.04491 | ['Fe', 'Te'] | # generated using pymatgen
data_FeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27132600
_cell_length_b 6.27132600
_cell_length_c 6.27132600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | 205 | [
26,
26,
26,
26,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.131929,
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],
[
0.868071,
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],
[
0.368071,
0.131929,
0.868071
],
[
0.631929,
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0.63... | [
[
6.271326,
0,
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],
[
1.0085061384105981e-15,
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],
[
0,
0,
6.271326
]
] | [
true,
true,
true
] |
mp-22592 | -2.702763 | 0 | CaTi4(CuO4)3 | 0.048858 | ['Ca', 'Cu', 'O', 'Ti'] | # generated using pymatgen
data_CaTi4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46060840
_cell_length_b 6.46060840
_cell_length_c 6.46060840
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 204 | [
20,
22,
22,
22,
22,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0,
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[
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],
[
0,
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],
[
0.874485,
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],
[
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[
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[
-3.045560005892179,
5.275064670043822,
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],
[
0,
0,
6.4606084
]
] | [
true,
true,
true
] |
mp-4482 | -2.060651 | 2.6801 | NaSbO3 | 0 | ['Na', 'O', 'Sb'] | # generated using pymatgen
data_NaSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24692579
_cell_length_b 6.24692579
_cell_length_c 6.24692584
_cell_angle_alpha 51.04890383
_cell_angle_beta 51.04890383
_cell_angle_gamma 51.04890581
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 148 | [
11,
11,
51,
51,
8,
8,
8,
8,
8,
8
] | 10 | [
[
0.361835,
0.361835,
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],
[
0.638165,
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0.638165
],
[
0.161143,
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0.161143
],
[
0.838857,
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0.838857
],
[
0.439802,
0.040513,
0.809037
],
[
0.040513,
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],
[
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... | [
[
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0,
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],
[
1.875222747211392,
4.481622085893215,
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],
[
0,
0,
6.24692584
]
] | [
true,
true,
true
] |
mp-867135 | -0.788547 | 0 | ScZnPd2 | 0 | ['Sc', 'Zn', 'Pd'] | # generated using pymatgen
data_ScZnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51476932
_cell_length_b 4.51476932
_cell_length_c 4.51476932
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
21,
30,
46,
46
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
3.9099049233465952,
0,
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],
[
1.3033016411155318,
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2.2573846600000005
],
[
0,
0,
4.51476932
]
] | [
true,
true,
true
] |
mp-1225810 | -0.284051 | 0 | Cu2SiTe3 | 0.000505 | ['Cu', 'Si', 'Te'] | # generated using pymatgen
data_Cu2SiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27816205
_cell_length_b 7.27816205
_cell_length_c 7.27816205
_cell_angle_alpha 146.02559477
_cell_angle_beta 131.79345016
_cell_angle_gamma 60.28180196
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 44 | [
29,
29,
14,
52,
52,
52
] | 6 | [
[
0.163407,
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],
[
0.828875,
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],
[
0.510495,
0.5,
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],
[
0.917827,
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],
[
0.583438,
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0.250632
],
[
0.245956,
0,
0.245956
]
] | [
[
5.426249657880159,
0,
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],
[
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4.029035783677019,
-6.035687272234421
],
[
0,
0,
7.27816205
]
] | [
true,
true,
true
] |
mp-1103663 | -3.039155 | 3.5421 | Sr3TaHO6 | 0.058114 | ['H', 'O', 'Sr', 'Ta'] | # generated using pymatgen
data_Sr3TaHO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05399511
_cell_length_b 6.05399511
_cell_length_c 6.25969646
_cell_angle_alpha 117.08201015
_cell_angle_beta 117.08201015
_cell_angle_gamma 91.16456280
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 8 | [
38,
38,
38,
73,
1,
8,
8,
8,
8,
8,
8
] | 11 | [
[
0.340679,
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],
[
0.783034,
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],
[
0.006209,
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],
[
0.497835,
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],
[
0.212302,
0.212302,
0.533569
],
[
0.185758,
0.185758,
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],
[
0.630017,
... | [
[
5.390209621106521,
0,
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],
[
-1.5475077363119336,
5.163291543727123,
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],
[
0,
0,
6.25969646
]
] | [
true,
true,
true
] |
mp-1227942 | -0.542095 | 0 | BaGaGe | 0.001695 | ['Ba', 'Ga', 'Ge'] | # generated using pymatgen
data_BaGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40690416
_cell_length_b 4.40690416
_cell_length_c 5.10441900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000239
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 187 | [
56,
31,
32
] | 3 | [
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0,
0,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0.5
]
] | [
[
4.40690416,
0,
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],
[
-2.203452239198694,
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],
[
0,
0,
5.104419
]
] | [
true,
true,
true
] |
mp-1206487 | -0.612906 | 0.1452 | Yb(CdAs)2 | 0 | ['As', 'Cd', 'Yb'] | # generated using pymatgen
data_Yb(CdAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44173668
_cell_length_b 4.44173668
_cell_length_c 7.15215100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001015
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 164 | [
70,
48,
48,
33,
33
] | 5 | [
[
0,
0,
0
],
[
0.3333333333333333,
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],
[
0.6666666666666666,
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],
[
0.3333333333333333,
0.6666666666666666,
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],
[
0.6666666666666666,
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]
] | [
[
4.44173668,
0,
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],
[
-2.220869021438753,
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],
[
0,
0,
7.152151
]
] | [
true,
true,
true
] |
mp-1224823 | -0.384408 | 0 | GaGePt6 | 0 | ['Ga', 'Ge', 'Pt'] | # generated using pymatgen
data_GaGePt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60317003
_cell_length_b 5.60317003
_cell_length_c 5.60317003
_cell_angle_alpha 120.21843726
_cell_angle_beta 120.21843726
_cell_angle_gamma 89.62207013
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 121 | [
31,
32,
78,
78,
78,
78,
78,
78
] | 8 | [
[
0,
0,
0
],
[
0.5,
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0
],
[
0.951653,
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],
[
0.538793,
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],
[
0.048347,
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0
],
[
0.461207,
0.048347,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | [
[
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0,
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],
[
-1.599760877023698,
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],
[
0,
0,
5.60317003
]
] | [
true,
true,
true
] |
mp-643814 | -2.079848 | 3.3636 | Zn2SiH2O5 | 0.017628 | ['H', 'O', 'Si', 'Zn'] | # generated using pymatgen
data_Zn2SiH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37699687
_cell_length_b 7.37699687
_cell_length_c 7.37699687
_cell_angle_alpha 138.95339175
_cell_angle_beta 109.49138800
_cell_angle_gamma 84.96059701
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 44 | [
30,
30,
30,
30,
14,
14,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.866218,
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],
[
0.133782,
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],
[
0.459297,
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],
[
0.540703,
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],
[
0.645984,
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],
[
0.354016,
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0.49167
],
[
0.876036,
0.31... | [
[
6.954233382433519,
0,
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],
[
-1.2818209211648635,
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],
[
0,
0,
7.37699687
]
] | [
true,
true,
true
] |
mp-568529 | -0.238061 | 0 | PrMg2Ni9 | 0.002693 | ['Mg', 'Ni', 'Pr'] | # generated using pymatgen
data_PrMg2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36100213
_cell_length_b 8.36100213
_cell_length_c 8.36100225
_cell_angle_alpha 34.05280085
_cell_angle_beta 34.05280085
_cell_angle_gamma 34.05279534
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 166 | [
59,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 12 | [
[
0,
0,
0
],
[
0.855394,
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],
[
0.144606,
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],
[
0.082597,
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],
[
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0.413526
],
[
0.666321,
0.666321,
0.666321
],
[
0.586474,
0.586474,
0.0... | [
[
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[
2.1213715585455155,
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],
[
0,
0,
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]
] | [
true,
true,
true
] |
mp-10626 | -1.010679 | 0 | Yb(SiRh)2 | 0 | ['Yb', 'Si', 'Rh'] | # generated using pymatgen
data_Yb(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75164700
_cell_length_b 5.75164700
_cell_length_c 5.75164700
_cell_angle_alpha 138.23623239
_cell_angle_beta 138.23623239
_cell_angle_gamma 60.54138976
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 139 | [
70,
14,
14,
45,
45
] | 5 | [
[
0,
0,
0
],
[
0.625404,
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0
],
[
0.374596,
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0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
]
] | [
[
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0,
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],
[
-0.5575664911841369,
3.79015522533466,
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],
[
0,
0,
5.751647
]
] | [
true,
true,
true
] |
mp-759676 | -2.5379 | 0 | V4O7F5 | 0.027527 | ['F', 'O', 'V'] | # generated using pymatgen
data_V4O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28666072
_cell_length_b 5.28666072
_cell_length_c 8.77785032
_cell_angle_alpha 75.06816131
_cell_angle_beta 75.06816131
_cell_angle_gamma 59.14546116
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 5 | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | 16 | [
[
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[
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],
[
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],
[
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],
[
0.798409,
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],
[
0.836038,
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],
[
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... | [
[
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[
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],
[
0,
0,
8.77785032
]
] | [
true,
true,
true
] |
mp-754736 | -1.948739 | 3.1394 | BaSr3I8 | 0.035569 | ['Ba', 'I', 'Sr'] | # generated using pymatgen
data_BaSr3I8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98925294
_cell_length_b 9.98925294
_cell_length_c 9.98925334
_cell_angle_alpha 131.88950878
_cell_angle_beta 131.88951506
_cell_angle_gamma 70.40358355
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 139 | [
56,
38,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53
] | 12 | [
[
0,
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[
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[
0.25,
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0.75,
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],
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0
],
[
0.381419,
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],
[
0.618581,
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0
],
[
0.127194,
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... | [
[
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[
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],
[
0,
0,
9.98925334
]
] | [
true,
true,
true
] |
mp-862287 | -0.868894 | 0 | BeAlRh2 | 0 | ['Be', 'Al', 'Rh'] | # generated using pymatgen
data_BeAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11289649
_cell_length_b 4.11289649
_cell_length_c 4.11289649
_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,
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
]
] | [
[
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[
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],
[
0,
0,
4.11289649
]
] | [
true,
true,
true
] |
mp-1185135 | -1.031756 | 0 | KBr3 | 0 | ['Br', 'K'] | # generated using pymatgen
data_KBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45091005
_cell_length_b 6.45091005
_cell_length_c 7.71553300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000055
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 194 | [
19,
19,
35,
35,
35,
35,
35,
35
] | 8 | [
[
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[
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],
[
0.334761,
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],
[
0.832619,
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],
[
0.167381,
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],
... | [
[
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[
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],
[
0,
0,
7.715533
]
] | [
true,
true,
true
] |
mp-676315 | -1.387993 | 0.1961 | Y2GeI2 | 0 | ['Ge', 'I', 'Y'] | # generated using pymatgen
data_Y2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01558905
_cell_length_b 11.01558905
_cell_length_c 11.01558957
_cell_angle_alpha 22.31521534
_cell_angle_beta 22.31521534
_cell_angle_gamma 22.31521375
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 166 | [
39,
39,
32,
53,
53
] | 5 | [
[
0.618039,
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],
[
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[
0,
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],
[
0.222084,
0.222084,
0.222084
],
[
0.777916,
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]
] | [
[
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[
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],
[
0,
0,
11.01558957
]
] | [
true,
true,
true
] |
mp-550220 | -1.792285 | 1.6039 | CoGeO3 | 0 | ['Co', 'Ge', 'O'] | # generated using pymatgen
data_CoGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19232247
_cell_length_b 6.69275904
_cell_length_c 6.68997542
_cell_angle_alpha 85.64142762
_cell_angle_beta 81.64779130
_cell_angle_gamma 81.38299526
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 5 | [
27,
27,
27,
27,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
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],
[
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[
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[
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],
[
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[
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[
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... | [
[
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[
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],
[
0,
0,
6.68997542
]
] | [
true,
true,
true
] |
mp-571044 | -0.915204 | 0 | CeSi2Ir3 | 0.02541 | ['Ce', 'Si', 'Ir'] | # generated using pymatgen
data_CeSi2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58174305
_cell_length_b 5.58174305
_cell_length_c 3.72460800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998869
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 191 | [
58,
14,
14,
77,
77,
77
] | 6 | [
[
0,
0,
0
],
[
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],
[
0.5,
0,
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],
[
0,
0.5,
0.5
],
[
0.5,
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]
] | [
[
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[
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],
[
0,
0,
3.724608
]
] | [
true,
true,
true
] |
mp-766870 | -1.852288 | 0 | Mn5O9F | 0.069792 | ['F', 'Mn', 'O'] | # generated using pymatgen
data_Mn5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07527745
_cell_length_b 5.11510827
_cell_length_c 7.92404417
_cell_angle_alpha 109.76943269
_cell_angle_beta 78.26181952
_cell_angle_gamma 80.14996462
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 1 | [
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | 15 | [
[
0.996794,
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],
[
0.984326,
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],
[
0.994201,
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],
[
0.000666,
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],
[
0.002001,
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],
[
0.187756,
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],
[
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... | [
[
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[
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],
[
0,
0,
7.92404417
]
] | [
true,
true,
true
] |
mp-552963 | -3.261533 | 0.8289 | Pr2Ti2S2O5 | 0 | ['O', 'Pr', 'S', 'Ti'] | # generated using pymatgen
data_Pr2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.02598015
_cell_length_b 12.02598015
_cell_length_c 12.02598015
_cell_angle_alpha 161.39048286
_cell_angle_beta 161.39048286
_cell_angle_gamma 26.43617744
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 139 | [
59,
59,
22,
22,
16,
16,
8,
8,
8,
8,
8
] | 11 | [
[
0.665704,
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0
],
[
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],
[
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],
[
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0
],
[
0.796704,
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0
],
[
0.203296,
0.203296,
0
],
[
0.096042,
0.596042,
0.5
],
[
0.90395... | [
[
3.8376915131251823,
0,
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],
[
-0.10301920798004656,
3.836308537213895,
-11.39720678141276
],
[
0,
0,
12.02598015
]
] | [
true,
true,
true
] |
mp-1025252 | -1.974545 | 1.5642 | Cs2MnCl4 | 0.013961 | ['Cs', 'Mn', 'Cl'] | # generated using pymatgen
data_Cs2MnCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30479919
_cell_length_b 9.30479919
_cell_length_c 9.30479919
_cell_angle_alpha 147.38676281
_cell_angle_beta 147.38676281
_cell_angle_gamma 46.79145607
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 139 | [
55,
55,
25,
17,
17,
17,
17
] | 7 | [
[
0.356477,
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0
],
[
0.643523,
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0
],
[
0,
0,
0
],
[
0.147189,
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0
],
[
0.852811,
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0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | [
[
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0,
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[
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4.9965651413936865,
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],
[
0,
0,
9.30479919
]
] | [
true,
true,
true
] |
mp-570668 | -2.072924 | 0.282 | LaSe2 | 0 | ['La', 'Se'] | # generated using pymatgen
data_LaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28006800
_cell_length_b 8.56277300
_cell_length_c 8.63809166
_cell_angle_alpha 89.78884712
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 14 | [
57,
57,
57,
57,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | [
[
0.22024,
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],
[
0.27976,
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],
[
0.77976,
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],
[
0.72024,
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],
[
0.67765,
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],
[
0.17765,
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0.002371
],
[
0.82235,
0.6... | [
[
4.280068,
0,
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],
[
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8.562714852279049,
0.03155642705996125
],
[
0,
0,
8.63809166
]
] | [
true,
true,
true
] |
mp-973935 | 0.061308 | 0 | OsN2 | 0.061308 | ['Os', 'N'] | # generated using pymatgen
data_OsN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82418889
_cell_length_b 2.82418889
_cell_length_c 4.96432300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997393
_symmetry_Int_Tables_number 1
_chemical_formula_structural O... | 191 | [
76,
7,
7
] | 3 | [
[
0,
0,
0
],
[
0,
0,
0.383567
],
[
0,
0,
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]
] | [
[
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],
[
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],
[
0,
0,
4.964323
]
] | [
true,
true,
true
] |
mp-1217143 | -1.450797 | 0 | Ti3AgS6 | 0.002949 | ['Ag', 'S', 'Ti'] | # generated using pymatgen
data_Ti3AgS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31396105
_cell_length_b 7.31396105
_cell_length_c 7.31396110
_cell_angle_alpha 47.93670747
_cell_angle_beta 47.93670747
_cell_angle_gamma 47.93670688
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 148 | [
22,
22,
22,
47,
16,
16,
16,
16,
16,
16
] | 10 | [
[
0.5,
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],
[
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],
[
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],
[
0,
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],
[
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],
[
0.90752,
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],
[
0.245364,
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[
... | [
[
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0,
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],
[
2.178376921704931,
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],
[
0,
0,
7.3139611
]
] | [
true,
true,
true
] |
mp-1206941 | -0.575991 | 0 | Rb(CoP)2 | 0 | ['Co', 'P', 'Rb'] | # generated using pymatgen
data_Rb(CoP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44395854
_cell_length_b 7.44395854
_cell_length_c 7.44395854
_cell_angle_alpha 151.21017487
_cell_angle_beta 151.21017487
_cell_angle_gamma 41.16784648
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 139 | [
37,
27,
27,
15,
15
] | 5 | [
[
0,
0,
0
],
[
0.75,
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],
[
0.25,
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],
[
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0
],
[
0.664647,
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0
]
] | [
[
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0,
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],
[
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],
[
0,
0,
7.44395854
]
] | [
true,
true,
true
] |
mp-567807 | -0.824256 | 0 | TmZrSb | 0 | ['Tm', 'Zr', 'Sb'] | # generated using pymatgen
data_TmZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75117031
_cell_length_b 8.75117031
_cell_length_c 8.75117031
_cell_angle_alpha 151.83238088
_cell_angle_beta 151.83238088
_cell_angle_gamma 40.25813271
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 139 | [
69,
69,
40,
40,
51,
51
] | 6 | [
[
0.324336,
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0
],
[
0.675664,
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],
[
0,
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],
[
0.5,
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],
[
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0
],
[
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]
] | [
[
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[
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],
[
0,
0,
8.75117031
]
] | [
true,
true,
true
] |
mp-862259 | -0.268877 | 0 | Sc3Al | 0 | ['Sc', 'Al'] | # generated using pymatgen
data_Sc3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31479981
_cell_length_b 6.31479981
_cell_length_c 5.04770800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999801
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 194 | [
21,
21,
21,
21,
21,
21,
13,
13
] | 8 | [
[
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],
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],
[
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],
[
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],
[
0.171401,
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0.25
],
[
0.6666666666666666,
0.33333333... | [
[
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],
[
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],
[
0,
0,
5.047708
]
] | [
true,
true,
true
] |
mvc-15303 | -1.859534 | 1.6831 | ReSbO6 | 0.04523 | ['O', 'Re', 'Sb'] | # generated using pymatgen
data_ReSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38235000
_cell_length_b 5.21642900
_cell_length_c 5.36350923
_cell_angle_alpha 89.98314299
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 11 | [
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75,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 16 | [
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[
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0.792743,
0.809058
],
[
0.049794,
0.310718,
0.712427
],
[
0.450448,
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0.19... | [
[
7.38235,
0,
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],
[
8.388657262270137e-16,
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0.0015347272573301156
],
[
0,
0,
5.36350923
]
] | [
true,
true,
true
] |
mp-757085 | -2.005335 | 0.7183 | Li2CrCoO4 | 0.074939 | ['Co', 'Cr', 'Li', 'O'] | # generated using pymatgen
data_Li2CrCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91932662
_cell_length_b 5.91297756
_cell_length_c 5.90493751
_cell_angle_alpha 119.88880580
_cell_angle_beta 89.71660703
_cell_angle_gamma 60.06904494
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 74 | [
3,
3,
3,
3,
24,
24,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | [
[
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],
[
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[
0.99788,
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[
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[
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[
0,
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]
] | [
true,
true,
true
] |
mp-1070264 | -0.806966 | 0 | La2Ni2I | 0 | ['I', 'La', 'Ni'] | # generated using pymatgen
data_La2Ni2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16257415
_cell_length_b 4.16257415
_cell_length_c 8.91793300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000235
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 187 | [
57,
57,
28,
28,
53
] | 5 | [
[
0,
0,
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],
[
0,
0,
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],
[
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0
],
[
0.6666666666666666,
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0
],
[
0.6666666666666666,
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]
] | [
[
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],
[
-2.081287222855622,
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],
[
0,
0,
8.917933
]
] | [
true,
true,
true
] |
mp-1025227 | -2.27826 | 0.0009 | Rb2MgCl4 | 0 | ['Cl', 'Mg', 'Rb'] | # generated using pymatgen
data_Rb2MgCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93944748
_cell_length_b 8.93944748
_cell_length_c 8.93944748
_cell_angle_alpha 147.12756460
_cell_angle_beta 147.12756460
_cell_angle_gamma 47.17493906
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 139 | [
37,
37,
12,
17,
17,
17,
17
] | 7 | [
[
0.356317,
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0
],
[
0.643683,
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0
],
[
0,
0,
0
],
[
0.153971,
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0
],
[
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0.846029,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
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]
] | [
[
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[
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],
[
0,
0,
8.93944748
]
] | [
true,
true,
true
] |
mp-18198 | -1.001831 | 0 | ScSnPt | 0 | ['Sc', 'Sn', 'Pt'] | # generated using pymatgen
data_ScSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45325820
_cell_length_b 7.45325820
_cell_length_c 7.43038400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000178
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 190 | [
21,
21,
21,
21,
21,
21,
50,
50,
50,
50,
50,
50,
78,
78,
78,
78,
78,
78
] | 18 | [
[
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],
[
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],
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[
0.018012,
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[
0.272606,
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[
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],
[
0,
0,
7.430384
]
] | [
true,
true,
true
] |
mp-1095424 | -1.062684 | 0 | Pr4Mn2As5 | 0.070985 | ['As', 'Mn', 'Pr'] | # generated using pymatgen
data_Pr4Mn2As5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21571587
_cell_length_b 4.21571587
_cell_length_c 17.58173900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999795
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 164 | [
59,
59,
59,
59,
25,
25,
33,
33,
33,
33,
33
] | 11 | [
[
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[
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[
0,
0,
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],
[
0.6666666666666666,
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],
[
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0.66... | [
[
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0,
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],
[
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],
[
0,
0,
17.581739
]
] | [
true,
true,
true
] |
mp-1102869 | -1.122477 | 0 | ZrSiIr | 0 | ['Ir', 'Si', 'Zr'] | # generated using pymatgen
data_ZrSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98954600
_cell_length_b 6.59133300
_cell_length_c 7.45097600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 62 | [
40,
40,
40,
40,
14,
14,
14,
14,
77,
77,
77,
77
] | 12 | [
[
0.25,
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],
[
0.25,
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],
[
0.75,
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],
[
0.75,
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],
[
0.25,
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0.618406
],
[
0.25,
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],
[
0.75,
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... | [
[
3.989546,
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],
[
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6.591333,
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],
[
0,
0,
7.450976
]
] | [
true,
true,
true
] |
mp-1206898 | -0.718561 | 0 | Y2InGe2 | 0.007237 | ['Ge', 'In', 'Y'] | # generated using pymatgen
data_Y2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16407300
_cell_length_b 7.43411600
_cell_length_c 7.43411600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 127 | [
39,
39,
39,
39,
49,
49,
32,
32,
32,
32
] | 10 | [
[
0.5,
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],
[
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],
[
0.5,
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[
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[
0,
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],
[
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0.5
],
[
0,
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],
[
0,
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... | [
[
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[
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],
[
0,
0,
7.434116
]
] | [
true,
true,
true
] |
mp-1113580 | -2.183913 | 3.7384 | Rb2TmAgCl6 | 0 | ['Ag', 'Cl', 'Rb', 'Tm'] | # generated using pymatgen
data_Rb2TmAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56327777
_cell_length_b 7.56327777
_cell_length_c 7.56327777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 225 | [
37,
37,
69,
47,
17,
17,
17,
17,
17,
17
] | 10 | [
[
0.75,
0.75,
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[
0.25,
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],
[
0,
0,
0
],
[
0.5,
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],
[
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],
[
0.24286,
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],
[
0.24286,
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0.75714
],
[
0.24286,
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0.2... | [
[
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[
2.1833302282327063,
6.175390439811675,
3.781638885000001
],
[
0,
0,
7.56327777
]
] | [
true,
true,
true
] |
mp-21437 | -1.638986 | 1.2382 | Fe2TeO6 | 0 | ['Fe', 'O', 'Te'] | # generated using pymatgen
data_Fe2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67130400
_cell_length_b 4.67130300
_cell_length_c 9.21703600
_cell_angle_alpha 89.99999378
_cell_angle_beta 89.99998152
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 136 | [
26,
26,
26,
26,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | [
[
0.499999,
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],
[
0.999999,
0,
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],
[
0,
0,
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],
[
0.499999,
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],
[
0,
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],
[
0.5,
0.5,
0.500003
],
[
0.297663,
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],
[
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... | [
[
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0,
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],
[
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4.6713029999999724,
5.071142221133085e-7
],
[
0,
0,
9.217036
]
] | [
true,
true,
true
] |
mp-1030682 | -0.545346 | 0.1049 | Te3MoWSe | 0.072169 | ['Mo', 'Se', 'Te', 'W'] | # generated using pymatgen
data_Te3MoWSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50032716
_cell_length_b 3.50032716
_cell_length_c 39.60830700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998413
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 156 | [
52,
52,
52,
52,
52,
52,
42,
42,
74,
74,
34,
34
] | 12 | [
[
0,
0,
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[
0,
0,
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],
[
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[
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[
0,
0,
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],
[
0,
0,
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],
[
0,
0,
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],... | [
[
3.50032716,
0,
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],
[
-1.7501627403590754,
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],
[
0,
0,
39.608307
]
] | [
true,
true,
true
] |
mp-1217696 | -0.158702 | 0 | Tb2AlFe3 | 0.017464 | ['Al', 'Fe', 'Tb'] | # generated using pymatgen
data_Tb2AlFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20789500
_cell_length_b 5.20789500
_cell_length_c 5.20789540
_cell_angle_alpha 60.29932858
_cell_angle_beta 60.29932858
_cell_angle_gamma 60.29933434
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 166 | [
65,
65,
13,
26,
26,
26
] | 6 | [
[
0.622727,
0.622727,
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],
[
0.377273,
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0.377273
],
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
]
] | [
[
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0,
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],
[
1.4987656451212699,
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],
[
0,
0,
5.2078954
]
] | [
true,
true,
true
] |
mp-1238847 | -1.038741 | 0 | Na(CrS2)2 | 0.045577 | ['Cr', 'Na', 'S'] | # generated using pymatgen
data_Na(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38705737
_cell_length_b 7.38705737
_cell_length_c 5.63204082
_cell_angle_alpha 72.40560559
_cell_angle_beta 72.40560559
_cell_angle_gamma 26.44711787
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 12 | [
11,
24,
24,
16,
16,
16,
16
] | 7 | [
[
0.5,
0.5,
0.5
],
[
0.753113,
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],
[
0.246887,
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],
[
0.359229,
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],
[
0.640771,
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],
[
0.836887,
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],
[
0.163113,
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... | [
[
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0,
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],
[
6.230466506898018,
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2.2329348291335736
],
[
0,
0,
5.63204082
]
] | [
true,
true,
true
] |
mp-1221909 | -0.954273 | 0 | Mn2Cr3GaS8 | 0.022475 | ['Cr', 'Ga', 'Mn', 'S'] | # generated using pymatgen
data_Mn2Cr3GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19849742
_cell_length_b 7.19849742
_cell_length_c 7.19849725
_cell_angle_alpha 59.94379394
_cell_angle_beta 59.94379394
_cell_angle_gamma 59.94380280
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 166 | [
25,
25,
24,
24,
24,
31,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | [
[
0.374928,
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],
[
0.625072,
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],
[
0.5,
0,
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],
[
0,
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],
[
0,
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0
],
[
0,
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0
],
[
0.239167,
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0.239167
],
[
0.78109,
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],... | [
[
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0,
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[
2.079198698315717,
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],
[
0,
0,
7.19849725
]
] | [
true,
true,
true
] |
mp-567580 | -0.442837 | 0 | PaC | 0 | ['Pa', 'C'] | # generated using pymatgen
data_PaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58809740
_cell_length_b 3.58809740
_cell_length_c 3.58809740
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaC... | 225 | [
91,
6
] | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
[
3.107383499652894,
0,
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],
[
1.0357944998842983,
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1.7940487000000005
],
[
0,
0,
3.5880974
]
] | [
true,
true,
true
] |
mp-1207855 | -0.601768 | 0 | V5Te8 | 0 | ['Te', 'V'] | # generated using pymatgen
data_V5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40594495
_cell_length_b 7.40594495
_cell_length_c 8.99714599
_cell_angle_alpha 54.71035195
_cell_angle_beta 54.71035195
_cell_angle_gamma 64.33571348
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | 12 | [
23,
23,
23,
23,
23,
52,
52,
52,
52,
52,
52,
52,
52
] | 13 | [
[
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],
[
0.28837,
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],
[
0.717479,
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],
[
0.282521,
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],
[
0,
0,
0
],
[
0.428661,
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],
[
0.571339,
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],
[... | [
[
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0,
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[
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],
[
0,
0,
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]
] | [
true,
true,
true
] |
mp-1223641 | -2.932797 | 0 | K2MgCuF6 | 0.021066 | ['Cu', 'F', 'K', 'Mg'] | # generated using pymatgen
data_K2MgCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76078700
_cell_length_b 5.76078700
_cell_length_c 4.07131500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 123 | [
19,
19,
12,
29,
9,
9,
9,
9,
9,
9
] | 10 | [
[
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[
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[
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],
[
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[
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... | [
[
5.760787,
0,
3.5274646800598417e-16
],
[
9.26405205466272e-16,
5.760787,
3.5274646800598417e-16
],
[
0,
0,
4.071315
]
] | [
true,
true,
true
] |
mp-1219073 | -0.24096 | 0 | SmFe2Co2B | 0.011689 | ['B', 'Co', 'Fe', 'Sm'] | # generated using pymatgen
data_SmFe2Co2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10556614
_cell_length_b 5.13788782
_cell_length_c 6.89040502
_cell_angle_alpha 89.99572991
_cell_angle_beta 89.99141012
_cell_angle_gamma 60.20788972
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 35 | [
62,
62,
26,
26,
26,
26,
27,
27,
27,
27,
5,
5
] | 12 | [
[
0.99999,
0,
0.002438
],
[
0.999985,
0,
0.49267
],
[
0.999993,
0.499995,
0.712444
],
[
0.499988,
0.500005,
0.712444
],
[
0.667638,
0.664603,
0.003027
],
[
0.332241,
0.335397,
0.003027
],
[
0.500013,
0,
0.288... | [
[
5.105566082622339,
0,
0.000765435092830197
],
[
2.5527824682925457,
4.45883311796494,
0.0003829120323954294
],
[
0,
0,
6.89040502
]
] | [
true,
true,
true
] |
mp-1102155 | -0.793785 | 0 | ErAlAu | 0 | ['Al', 'Au', 'Er'] | # generated using pymatgen
data_ErAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40107300
_cell_length_b 7.16491100
_cell_length_c 7.84053200
_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,
13,
13,
13,
13,
79,
79,
79,
79
] | 12 | [
[
0.25,
0.01172,
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],
[
0.25,
0.51172,
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],
[
0.75,
0.98828,
0.689663
],
[
0.75,
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0.810337
],
[
0.25,
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0.927248
],
[
0.25,
0.665085,
0.572752
],
[
0.75,
0.834915,
0.072752
],
... | [
[
4.401073,
0,
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],
[
1.1522055662017279e-15,
7.164911,
4.387242661162831e-16
],
[
0,
0,
7.840532
]
] | [
true,
true,
true
] |
mp-675739 | -1.854973 | 0 | Ce5CuSe8 | 0.065373 | ['Ce', 'Cu', 'Se'] | # generated using pymatgen
data_Ce5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67891856
_cell_length_b 7.67891856
_cell_length_c 7.67891856
_cell_angle_alpha 110.44649867
_cell_angle_beta 110.44649867
_cell_angle_gamma 107.53779337
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 82 | [
58,
58,
58,
58,
58,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | [
[
0.116125,
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0.622255
],
[
0.25,
0.75,
0.5
],
[
0.61717,
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],
[
0.50613,
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0.1233
],
[
0.760575,
0.38283,
0.8767
],
[
0,
0,
0
],
[
0.86449,
0.763795,
0.260875
],
[
0.3... | [
[
7.195137441591023,
0,
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],
[
-3.469597857590257,
6.303324004839836,
-2.6824964953802723
],
[
0,
0,
7.67891856
]
] | [
true,
true,
true
] |
mp-1221196 | -0.970256 | 0.5258 | Na4Eu(SiTe3)2 | 0 | ['Eu', 'Na', 'Si', 'Te'] | # generated using pymatgen
data_Na4Eu(SiTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72061593
_cell_length_b 7.72061593
_cell_length_c 8.51669282
_cell_angle_alpha 81.26596297
_cell_angle_beta 81.26596297
_cell_angle_gamma 119.89827411
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 5 | [
11,
11,
11,
11,
63,
14,
14,
52,
52,
52,
52,
52,
52
] | 13 | [
[
0.668035,
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0
],
[
0.331815,
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0
],
[
0.000112,
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0
],
[
0.833497,
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0.5
],
[
0.1665,
0.8335,
0.5
],
[
0.54753,
0.547444,
0.354286
],
[
0.452556,
0.45247,
0.645714
],
[
... | [
[
7.63108654552154,
0,
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],
[
-4.073690453551838,
6.45279226024521,
1.1723602148358225
],
[
0,
0,
8.51669282
]
] | [
true,
true,
true
] |
mp-989588 | -0.576628 | 0 | LaOsN3 | 0.036805 | ['La', 'N', 'Os'] | # generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57031831
_cell_length_b 5.57031831
_cell_length_c 5.57031855
_cell_angle_alpha 60.29869774
_cell_angle_beta 60.29869774
_cell_angle_gamma 60.29869398
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 167 | [
57,
57,
76,
76,
7,
7,
7,
7,
7,
7
] | 10 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
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0.5
],
[
0.706072,
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0.25
],
[
0.793928,
0.25,
0.706072
],
[
0.293928,
0.206072,
0.75
],
[
0.25,
0.706072,
0.793928... | [
[
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0,
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],
[
1.6030779920805331,
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2.759972466066949
],
[
0,
0,
5.57031855
]
] | [
true,
true,
true
] |
mp-1209057 | -0.6506 | 0 | Sc2Au | 0 | ['Au', 'Sc'] | # generated using pymatgen
data_Sc2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68145000
_cell_length_b 6.61575400
_cell_length_c 8.39228400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 62 | [
21,
21,
21,
21,
21,
21,
21,
21,
79,
79,
79,
79
] | 12 | [
[
0.75,
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],
[
0.25,
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],
[
0.25,
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0.424086
],
[
0.75,
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0.575914
],
[
0.75,
0.982163,
0.316334
],
[
0.25,
0.017837,
0.683666
],
[
0.25,
0.517837,
0.816334
... | [
[
4.68145,
0,
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],
[
1.0638943852088805e-15,
6.615754,
4.0509809800231493e-16
],
[
0,
0,
8.392284
]
] | [
true,
true,
true
] |
mp-866106 | -0.592289 | 0 | Ba2HgPb | 0 | ['Ba', 'Hg', 'Pb'] | # generated using pymatgen
data_Ba2HgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06885567
_cell_length_b 6.06885567
_cell_length_c 6.06885567
_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,
56,
80,
82
] | 4 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
5.255783182121229,
0,
3.0344278350000007
],
[
1.7519277273737432,
4.955199904698843,
3.0344278350000007
],
[
0,
0,
6.06885567
]
] | [
true,
true,
true
] |
mp-864990 | -0.215196 | 0 | Mn2AlW | 0 | ['Mn', 'Al', 'W'] | # generated using pymatgen
data_Mn2AlW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17196536
_cell_length_b 4.17196536
_cell_length_c 4.17196536
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
25,
25,
13,
74
] | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.249999,
0.249999,
0.249999
],
[
0.749999,
0.749999,
0.749999
]
] | [
[
3.6130279854686904,
0,
2.0859826800000003
],
[
1.204342661822897,
3.4063954521889093,
2.0859826800000003
],
[
0,
0,
4.17196536
]
] | [
true,
true,
true
] |
mp-1212860 | -4.235025 | 5.9275 | DyZrF7 | 0 | ['Dy', 'F', 'Zr'] | # generated using pymatgen
data_DyZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72633700
_cell_length_b 6.12361663
_cell_length_c 8.32249363
_cell_angle_alpha 102.08367094
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 4 | [
66,
66,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | [
[
0.697388,
0.654742,
0.683661
],
[
0.197388,
0.345258,
0.316339
],
[
0.70721,
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0.223688
],
[
0.20721,
0.188484,
0.776312
],
[
0.891019,
0.455524,
0.477901
],
[
0.391019,
0.544476,
0.522099
],
[
0.427804,
... | [
[
5.726337,
0,
3.5063701389445287e-16
],
[
9.629334337998024e-16,
5.987935273428494,
-1.2819172330705968
],
[
0,
0,
8.32249363
]
] | [
true,
true,
true
] |
mp-1104668 | -1.008045 | 0 | Eu3As4 | 0.011198 | ['As', 'Eu'] | # generated using pymatgen
data_Eu3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.44118687
_cell_length_b 9.22616407
_cell_length_c 7.92801408
_cell_angle_alpha 83.29725743
_cell_angle_beta 53.21493849
_cell_angle_gamma 43.48780409
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 43 | [
63,
63,
63,
63,
63,
63,
33,
33,
33,
33,
33,
33,
33,
33
] | 14 | [
[
0.247691,
0.252309,
0.252309
],
[
0.997691,
0.002309,
0.002309
],
[
0.61318,
0.553704,
0.8913
],
[
0.941815,
0.8913,
0.553704
],
[
0.3587,
0.308185,
0.63682
],
[
0.696296,
0.63682,
0.308185
],
[
0.02809,
0.1362... | [
[
9.163103831478711,
0,
6.851152105142647
],
[
7.552788083064777,
5.188242853789404,
1.0768619730387077
],
[
0,
0,
7.92801408
]
] | [
true,
true,
true
] |
mp-694855 | -2.136065 | 1.3476 | Li2MoO3 | 0.013076 | ['Li', 'Mo', 'O'] | # generated using pymatgen
data_Li2MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25244000
_cell_length_b 5.25957460
_cell_length_c 5.26166726
_cell_angle_alpha 70.46780074
_cell_angle_beta 60.40181278
_cell_angle_gamma 80.44670545
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 | [
3,
3,
3,
3,
42,
42,
8,
8,
8,
8,
8,
8
] | 12 | [
[
0.815418,
0.991256,
0.850188
],
[
0.184582,
0.008744,
0.149812
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.840394,
0.498012,
0.339324
],
[
0.159606,
0.501988,
0.660676
],
[
0.151352,
0.727113,
0.935083
],
... | [
[
4.5670520294138255,
0,
2.5942555221541035
],
[
0.005028555696061191,
4.956903246308489,
1.7584680529737073
],
[
0,
0,
5.26166726
]
] | [
true,
true,
true
] |
mp-559417 | -3.143333 | 4.377 | LaB2ClO4 | 0 | ['B', 'Cl', 'La', 'O'] | # generated using pymatgen
data_LaB2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26681700
_cell_length_b 6.66958168
_cell_length_c 8.26601211
_cell_angle_alpha 98.07178974
_cell_angle_beta 89.28994773
_cell_angle_gamma 107.84470496
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 2 | [
57,
57,
5,
5,
5,
5,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | [
[
0.788718,
0.032847,
0.777878
],
[
0.211282,
0.967153,
0.222122
],
[
0.835179,
0.349904,
0.147376
],
[
0.561533,
0.437267,
0.807151
],
[
0.164821,
0.650096,
0.852624
],
[
0.438467,
0.562733,
0.192849
],
[
0.852275,
... | [
[
4.2664893547785425,
0,
0.0528762427784895
],
[
-2.0323645387716325,
6.282975402288747,
-0.9365010741957333
],
[
0,
0,
8.26601211
]
] | [
true,
true,
true
] |
mp-753397 | -1.814332 | 0 | Ga2CuO4 | 0.07575 | ['Cu', 'Ga', 'O'] | # generated using pymatgen
data_Ga2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95704653
_cell_length_b 5.95704653
_cell_length_c 5.95704653
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 227 | [
31,
31,
31,
31,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | [
[
0.625,
0.625,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.125,
0.625
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.386335,
0.840994,
0.386335
],
[
0.386335,
0.386335,
0... | [
[
5.158953626505939,
0,
2.9785232650000006
],
[
1.7196512088353133,
4.863908124172374,
2.9785232650000006
],
[
0,
0,
5.95704653
]
] | [
true,
true,
true
] |
mp-1238828 | -1.122039 | 0.0218 | TiCrCuS4 | 0.064879 | ['Cr', 'Cu', 'S', 'Ti'] | # generated using pymatgen
data_TiCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64981489
_cell_length_b 6.64981489
_cell_length_c 5.91427620
_cell_angle_alpha 64.34272587
_cell_angle_beta 64.34272587
_cell_angle_gamma 29.97461879
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 8 | [
22,
24,
29,
16,
16,
16,
16
] | 7 | [
[
0.2445,
0.2445,
0.786398
],
[
0.756182,
0.756182,
0.222947
],
[
0.497819,
0.497819,
0.503949
],
[
0.380673,
0.380673,
0.95469
],
[
0.618285,
0.618285,
0.049844
],
[
0.863225,
0.863225,
0.469153
],
[
0.139316,
0... | [
[
5.994144162051293,
0,
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],
[
5.007419298370953,
3.29477103995949,
2.8792835629392464
],
[
0,
0,
5.9142762
]
] | [
true,
true,
true
] |
mp-1518993 | -2.97408 | 3.3892 | SrCaNdSbO6 | 0.053036 | ['Ca', 'Nd', 'O', 'Sb', 'Sr'] | # generated using pymatgen
data_SrCaNdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81929913
_cell_length_b 5.81929913
_cell_length_c 8.44257099
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 118 | [
38,
38,
20,
20,
60,
60,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0,
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],
[
0.5,
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],
[
0,
0,
0
],
[
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],
[
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0,
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],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.26314523
],
[
0.5,
... | [
[
5.81929913,
0,
3.563293026417739e-16
],
[
9.358146736196544e-16,
5.81929913,
3.563293026417739e-16
],
[
0,
0,
8.44257099
]
] | [
true,
true,
true
] |
mp-7911 | -1.224797 | 1.3559 | KCuO | 0 | ['K', 'Cu', 'O'] | # generated using pymatgen
data_KCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18001881
_cell_length_b 7.18001881
_cell_length_c 7.18001881
_cell_angle_alpha 98.59896441
_cell_angle_beta 98.59896441
_cell_angle_gamma 134.50448191
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 139 | [
19,
19,
19,
19,
29,
29,
29,
29,
8,
8,
8,
8
] | 12 | [
[
0.5,
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],
[
0.5,
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],
[
0.190281,
0.5,
0.690281
],
[
0.809719,
0.5,
0.309719
],
[
0.139046,
0.139046,
0.278092
],
[
0.860954,
0.139046,
0
],
[
0.860954,
0.860954,
0.721908
... | [
[
7.099308819203887,
0,
-1.073538262721797
],
[
-5.252497900625334,
4.77613353188042,
-1.073538262721797
],
[
0,
0,
7.18001881
]
] | [
true,
true,
true
] |
mp-1186678 | -0.336911 | 0 | PmZnHg2 | 0.016892 | ['Hg', 'Pm', 'Zn'] | # generated using pymatgen
data_PmZnHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09813948
_cell_length_b 5.09813948
_cell_length_c 5.09813948
_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,
30,
80,
80
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
4.415118301716388,
0,
2.5490697400000006
],
[
1.4717061005721297,
4.162613454512655,
2.5490697400000006
],
[
0,
0,
5.09813948
]
] | [
true,
true,
true
] |
mp-1183895 | -0.48801 | 0 | Eu2GaHg | 0.019571 | ['Eu', 'Ga', 'Hg'] | # generated using pymatgen
data_Eu2GaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43207915
_cell_length_b 5.43207915
_cell_length_c 5.43207915
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 225 | [
63,
63,
31,
80
] | 4 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
4.7043185392677795,
0,
2.7160395750000004
],
[
1.5681061797559266,
4.435274053303788,
2.7160395750000004
],
[
0,
0,
5.43207915
]
] | [
true,
true,
true
] |
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