ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1186496 | mp-1186496 | Pm3Al | # generated using pymatgen
data_Pm3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04033838
_cell_length_b 7.04033838
_cell_length_c 5.42227200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000359
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04033838
_cell_length_b 7.04033838
_cell_length_c 5.42227200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3555680000000017,
3.9309298344344903,
3.5201694363015354
],
[
1.3555680000000012,
1.0830909166598575,
5.164369883128775
],
[
4.066704000000002,
5.014020751094347,
1.64420093943031
],
[
4.066704000000001,
2.166181833319714,
1.357271517301973e-7
],
[... | [
[
5.422272,
0,
3.320184024453159e-16
],
[
2.334321088502603e-15,
6.097111667754203,
-3.5201688079713143
],
[
0,
0,
7.040338380000001
]
] | [
61,
61,
61,
61,
61,
61,
13,
13
] | [
1,
1,
1
] | -0.181971 | 0 | 0 | 194 | 194 | [
"Al",
"Pm"
] |
mp-1102977 | mp-1102977 | GaAsO4 | # generated using pymatgen
data_GaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10928155
_cell_length_b 5.10928155
_cell_length_c 7.13254700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 93.13638050
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02516800
_cell_length_b 7.42065000
_cell_length_c 7.13254700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.993937585483982,
4.2187763968132295,
3.5662735000000003
],
[
0.8358006994169631,
0.8828521196615017,
1.0828039206946682e-16
],
[
1.4496605633436352,
3.464582246708704,
5.34941025
],
[
3.3800777215573095,
1.637046269766027,
1.7831367500000002
],
[
... | [
[
5.10928155,
0,
3.128532648075064e-16
],
[
-0.2795432650990554,
5.101628516474731,
3.128532648075064e-16
],
[
0,
0,
7.132547
]
] | [
31,
31,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.936474 | 3.0849 | 0.004661 | 20 | 20 | [
"As",
"Ga",
"O"
] |
mp-1187288 | mp-1187288 | SrEu3 | # generated using pymatgen
data_SrEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06812845
_cell_length_b 7.06812845
_cell_length_c 7.06812845
_cell_angle_alpha 133.08593349
_cell_angle_beta 133.08593349
_cell_angle_gamma 68.51922671
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62709600
_cell_length_b 5.62709600
_cell_length_c 11.68354999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.628561679204424,
1.2674343502453935,
1.294135396600451
],
[
0.5615524925530283,
3.80230305073618,
1.2941353965016495
],
[
2.095057085878726,
2.534868700490787,
-2.239928828448949
]
] | [
[
5.162066272530122,
0,
-2.239928828350148
],
[
-0.9719521007726697,
5.069737400981573,
-2.2399288285477525
],
[
0,
0,
7.068128450000001
]
] | [
38,
63,
63,
63
] | [
1,
1,
1
] | 0.061267 | 0 | 0.061267 | 139 | 139 | [
"Eu",
"Sr"
] |
mp-674456 | mp-674456 | Zr10HN8 | # generated using pymatgen
data_Zr10HN8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63742900
_cell_length_b 5.65170740
_cell_length_c 8.63304301
_cell_angle_alpha 71.51355915
_cell_angle_beta 71.50871108
_cell_angle_gamma 80.27802754
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr10HN8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63742900
_cell_length_b 5.65170740
_cell_length_c 8.63304301
_cell_angle_alpha 71.51355915
_cell_angle_beta 71.50871108
_cell_angle_gamma 80.27802754
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.476226361862831,
1.336474698999203,
9.777003344682992
],
[
5.34619007735283,
3.9226332234225696,
10.32186973323824
],
[
0.40722696599032826,
1.4219614914638108,
1.8911875757758128
],
[
2.2771906814803278,
4.008120015887177,
2.43605396433106
],
[
... | [
[
5.346379174625751,
0,
1.7879696449238371
],
[
0.4070378687174078,
5.34459471488638,
1.7920446540902149
],
[
0,
0,
8.63304301
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
1,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.625995 | 0 | 0.015791 | 2 | 2 | [
"H",
"N",
"Zr"
] |
mp-1176640 | mp-1176640 | LiMnCrO4 | # generated using pymatgen
data_LiMnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91695266
_cell_length_b 5.91695266
_cell_length_c 5.91695266
_cell_angle_alpha 120.58872895
_cell_angle_beta 119.23259621
_cell_angle_gamma 90.15880814
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiMnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86422200
_cell_length_b 5.98545200
_cell_length_c 8.35623000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6949964104737023,
3.0718429410493133,
2.9459866439412865
],
[
5.1257430904880055,
1.7941114431262015,
8.766527137055778
],
[
6.820739500961707,
4.865954384175515,
8.754037451120112
],
[
4.273958383932646,
4.865954384175514,
7.301047134832951
],
[
... | [
[
5.0935622340581235,
0,
2.9059806325743245
],
[
1.727177266903584,
4.865954384175515,
2.889580488668837
],
[
0,
0,
5.916952659753902
]
] | [
3,
3,
25,
25,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.226948 | 0.0212 | 0 | 74 | 74 | [
"Cr",
"Li",
"Mn",
"O"
] |
mp-5012 | mp-5012 | Li2SiO3 | # generated using pymatgen
data_Li2SiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45951260
_cell_length_b 5.45951260
_cell_length_c 4.71962200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.23631707
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2SiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44000000
_cell_length_b 9.46739200
_cell_length_c 4.71962200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.02690656502200073,
2.4432860334324666,
0.4934446628019843
],
[
2.3867175650220007,
2.2734914766254035,
2.2557893669181204
],
[
2.386717565022001,
3.9127320318058563,
-0.35090468186873475
],
[
0.026906565022000103,
0.8040501950295246,
3.100141460822868
... | [
[
4.719622,
0,
2.8899349877427147e-16
],
[
1.805850673481016e-15,
4.716777510057871,
-2.7102785702798973
],
[
0,
0,
5.4595126
]
] | [
3,
3,
3,
3,
14,
14,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.882896 | 5.1122 | 0 | 36 | 36 | [
"Li",
"Si",
"O"
] |
mp-1225064 | mp-1225064 | FeCo(RhS2)4 | # generated using pymatgen
data_FeCo(RhS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86470435
_cell_length_b 6.86470435
_cell_length_c 6.86470435
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_FeCo(RhS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70815799
_cell_length_b 9.70815799
_cell_length_c 9.70815799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.945008356569542,
4.2037557231410165,
10.297056525
],
[
0,
0,
0
],
[
3.9633428677185996,
4.921073389722537,
6.86470435
],
[
2.9646389322290303,
2.0963120889930686,
5.134898392013075
],
[
2.9646389322290307,
2.096312088993069,
8.594510307... | [
[
5.945008356569544,
0,
3.4323521749999997
],
[
1.9816694521898464,
5.605007630854688,
3.432352175000001
],
[
0,
0,
6.86470435
]
] | [
26,
27,
45,
45,
45,
45,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.712369 | 0 | 0.06098 | 216 | 216 | [
"Co",
"Fe",
"Rh",
"S"
] |
mp-611062 | mp-611062 | EuSb2 | # generated using pymatgen
data_EuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41853800
_cell_length_b 4.67199000
_cell_length_c 8.85974441
_cell_angle_alpha 76.01023823
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_EuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67199000
_cell_length_b 4.41853800
_cell_length_c 8.85974441
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.98976177
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3139035,
1.8620317271342786,
2.14671789193193
],
[
1.1046344999999997,
2.6713820971910858,
5.583579902456836
],
[
3.3139035,
0.23023395448218748,
5.426830573713978
],
[
1.1046344999999997,
4.303179869843177,
2.3034672206747873
],
[
1.1046345,
... | [
[
4.418538,
0,
2.705574209305474e-16
],
[
-2.7759153645852094e-16,
4.533413824325365,
-1.1294466156112344
],
[
0,
0,
8.85974441
]
] | [
63,
63,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.841736 | 0 | 0 | 11 | 11 | [
"Eu",
"Sb"
] |
mp-1181553 | mp-1181553 | Dy5Tl3 | # generated using pymatgen
data_Dy5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99730192
_cell_length_b 8.99730192
_cell_length_c 6.74538000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999938
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99730192
_cell_length_b 8.99730192
_cell_length_c 6.74538000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.372690000000001,
2.5972973589728645,
4.498650931894539
],
[
3.3726900000000017,
5.194594717945729,
-5.62109219168995e-8
],
[
6.745380000000002,
5.194594717945729,
-5.621092147281029e-8
],
[
9.943931370369142e-16,
2.5972973589728645,
4.498650931894539
... | [
[
6.74538,
0,
4.1303540130162867e-16
],
[
2.983179411110742e-15,
7.791892076918592,
-4.498651044316381
],
[
0,
0,
8.99730192
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.298449 | 0 | 0 | 193 | 193 | [
"Dy",
"Tl"
] |
mp-1206591 | mp-1206591 | CrSnRu2 | # generated using pymatgen
data_CrSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41276775
_cell_length_b 4.41276775
_cell_length_c 4.41276775
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24059600
_cell_length_b 6.24059600
_cell_length_c 6.24059600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5477126483337997,
1.8015048901515673,
4.4127677499999995
],
[
0,
0,
0
],
[
1.2738563241668996,
0.900752445075783,
2.2063838749999998
],
[
3.8215689725006996,
2.7022573352273502,
6.619151625000001
]
] | [
[
3.8215689725006996,
0,
2.2063838749999998
],
[
1.2738563241668996,
3.603009780303134,
2.206383875
],
[
0,
0,
4.41276775
]
] | [
24,
50,
44,
44
] | [
1,
1,
1
] | -0.069072 | 0 | 0.006009 | 225 | 225 | [
"Cr",
"Ru",
"Sn"
] |
mp-29156 | mp-29156 | NaTa3N5 | # generated using pymatgen
data_NaTa3N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51374177
_cell_length_b 5.51374177
_cell_length_c 10.42433900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.02676145
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaTa3N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03919000
_cell_length_b 10.26110800
_cell_length_c 10.42433900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.0000020195950000877282,
5.090366370137315,
2.606084750000001
],
[
2.019594999811552,
0.04018249892499488,
7.818254250000001
],
[
2.0195949998115514,
3.696020317999592,
4.724112372359
],
[
-1.4414269291242114e-16,
2.0875403335798817,
2.6060847500000004... | [
[
4.039189999623104,
0,
1.1442094028927711e-15
],
[
-2.0195949998115523,
5.13055399961631,
3.376193104977781e-16
],
[
0,
0,
10.424339
]
] | [
11,
11,
73,
73,
73,
73,
73,
73,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.159079 | 0 | 0.037488 | 63 | 63 | [
"N",
"Na",
"Ta"
] |
mp-22981 | mp-22981 | TlIO3 | # generated using pymatgen
data_TlIO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58639991
_cell_length_b 4.58639991
_cell_length_c 4.58640031
_cell_angle_alpha 88.64274876
_cell_angle_beta 88.64274876
_cell_angle_gamma 88.64274493
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TlIO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40887225
_cell_length_b 6.40887225
_cell_length_c 8.12986190
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.679434622829111,
4.5723846282026885,
4.79161747624144
],
[
2.3211987802462355,
2.2680974257065314,
2.376846251253707
],
[
0.4975053094321015,
2.4613907135678263,
2.5315118462244413
],
[
2.4722431597204797,
0.44041972817570735,
2.5315118462244413
],
... | [
[
4.585113152093806,
0,
0.10863478699017289
],
[
0.10609170371853781,
4.5838855971659775,
0.10863478699017289
],
[
0,
0,
4.58640031
]
] | [
81,
53,
8,
8,
8
] | [
1,
1,
1
] | -0.970655 | 3.0753 | 0 | 160 | 160 | [
"I",
"O",
"Tl"
] |
mp-38035 | mp-38035 | SrCO3 | # generated using pymatgen
data_SrCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91629530
_cell_length_b 6.91629530
_cell_length_c 6.91629501
_cell_angle_alpha 44.68017163
_cell_angle_beta 44.68017163
_cell_angle_gamma 44.68016882
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25781410
_cell_length_b 5.25781410
_cell_length_c 18.64356258
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.4420671296807344,
2.211691483535356,
5.45666015645098
],
[
5.163100694521101,
3.317537225303033,
8.18499023467647
],
[
1.7210335648403672,
1.105845741767678,
2.72833007822549
],
[
2.4241168608094945,
0.011633497203395916,
2... | [
[
4.8631838697242475,
0,
1.9985126514509777
],
[
2.0209503896372203,
4.423382967070711,
1.998512651450978
],
[
0,
0,
6.91629501
]
] | [
38,
38,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.677165 | 4.7127 | 0.023225 | 167 | 167 | [
"Sr",
"C",
"O"
] |
mp-1206247 | mp-1206247 | Sm2MgNi2 | # generated using pymatgen
data_Sm2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43406100
_cell_length_b 7.43406100
_cell_length_c 3.87480500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43406100
_cell_length_b 7.43406100
_cell_length_c 3.87480500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9374024999999997,
5.022778710284,
1.3057482102840003
],
[
1.9374024999999995,
2.4112822897159996,
6.1283127897159995
],
[
1.9374024999999997,
1.305748210284,
2.4112822897159996
],
[
1.9374024999999993,
6.128312789715999,
5.022778710284
],
[
0,
... | [
[
3.874805,
0,
2.37263377028508e-16
],
[
-4.552049504158086e-16,
7.434061,
4.552049504158086e-16
],
[
0,
0,
7.434061
]
] | [
62,
62,
62,
62,
12,
12,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.330399 | 0 | 0 | 127 | 127 | [
"Mg",
"Ni",
"Sm"
] |
mp-13918 | mp-13918 | Sr(GeAu)2 | # generated using pymatgen
data_Sr(GeAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18065235
_cell_length_b 6.18065235
_cell_length_c 6.18065235
_cell_angle_alpha 136.21995799
_cell_angle_beta 136.21995799
_cell_angle_gamma 63.64045947
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(GeAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60861800
_cell_length_b 4.60861800
_cell_length_c 10.50348200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.229298632204079,
2.6236099281694742,
-0.6323057059354984
],
[
1.3566737651438454,
1.5966379327113023,
3.376531175854204
],
[
3.0346641894837356,
1.055061965220194,
1.3721127348490882
],
[
0.5513082078641887,
3.1651858956605823,... | [
[
4.276342180293509,
0,
-1.7182134402611764
],
[
-0.6903697829455846,
4.220247860880776,
-1.7182134398201172
],
[
0,
0,
6.18065235
]
] | [
38,
32,
32,
79,
79
] | [
1,
1,
1
] | -0.491233 | 0 | 0 | 139 | 139 | [
"Au",
"Ge",
"Sr"
] |
mp-1404 | mp-1404 | CdAu | # generated using pymatgen
data_CdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08707900
_cell_length_b 4.91961200
_cell_length_c 5.15319000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | # generated using pymatgen
data_CdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08707900
_cell_length_b 4.91961200
_cell_length_c 5.15319000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | [
[
-2.2592951583175906e-16,
3.6897089999999997,
1.5760773955500003
],
[
-7.530983861058635e-17,
1.229903,
3.5771126044500003
],
[
1.5435394999999998,
3.6897089999999997,
4.177902413790001
],
[
1.5435395,
1.229903,
0.9752875862100003
]
] | [
[
3.087079,
0,
1.890290708032506e-16
],
[
-3.012393544423454e-16,
4.919612,
3.012393544423454e-16
],
[
0,
0,
5.15319
]
] | [
48,
48,
79,
79
] | [
1,
1,
1
] | -0.175143 | 0 | 0 | 51 | 51 | [
"Cd",
"Au"
] |
mp-1209806 | mp-1209806 | Pr3Co13B2 | # generated using pymatgen
data_Pr3Co13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11586434
_cell_length_b 5.11586434
_cell_length_c 10.83332800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997852
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr3Co13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11586434
_cell_length_b 5.11586434
_cell_length_c 10.83332800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
3.4975832781119998
],
[
0,
0,
7.335744721888
],
[
0,
0,
0
],
[
2.5579330004840126,
1.1427702196990088e-16,
5.416664000000001
],
[
3.836899500726018,
2.215234000637319,
5.416664000000002
],
[
1.2789665002420052,
2.2152340... | [
[
5.115866000968025,
0,
1.449206891181958e-15
],
[
-2.557933000484015,
4.430468001274638,
3.1325634444265434e-16
],
[
0,
0,
10.833328
]
] | [
59,
59,
59,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.128927 | 0 | 0.032765 | 191 | 191 | [
"B",
"Co",
"Pr"
] |
mp-1079901 | mp-1079901 | Ba2CrMoO6 | # generated using pymatgen
data_Ba2CrMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81014369
_cell_length_b 8.00569100
_cell_length_c 5.81000297
_cell_angle_alpha 90.00355658
_cell_angle_beta 89.99864025
_cell_angle_gamma 90.00010060
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2CrMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14635333
_cell_length_b 8.14635333
_cell_length_c 8.14635333
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.9053449279536876,
0.0002614501330726667,
6.004257356055443
],
[
5.810189375208875,
2.904339138248068,
2.0016372525279214
],
[
2.9050369857879783,
0.00006972003548604443,
2.001451872068306
],
[
0.0003303884633761936,
2.904600588381141,
6.004424533653635... | [
[
5.810143689991044,
0,
0.000010201457422035505
],
[
0.00013788302251029964,
5.81000295717037,
0.00036065030487980864
],
[
0,
0,
8.005691
]
] | [
56,
56,
56,
56,
24,
24,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.660209 | 0 | 0 | 225 | 225 | [
"Ba",
"Cr",
"Mo",
"O"
] |
mp-1217558 | mp-1217558 | TbDyAl4 | # generated using pymatgen
data_TbDyAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56727372
_cell_length_b 5.56727372
_cell_length_c 5.56727372
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbDyAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87331400
_cell_length_b 7.87331400
_cell_length_c 7.87331400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.8214004713414935,
3.4092449681015866,
8.35091058
],
[
2.4107596996098937,
1.7046679406503682,
6.95898358816246
],
[
2.4107596996098946,
1.7046679406503678,
4.17556385183754
],
[
3.214263766627349,
3.9773206386464186,
5.5672... | [
[
4.8214004713414935,
0,
2.7836368600000005
],
[
1.6071334904471632,
4.545659957468782,
2.78363686
],
[
0,
0,
5.567273719999999
]
] | [
65,
66,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.518639 | 0 | 0.010563 | 216 | 216 | [
"Al",
"Dy",
"Tb"
] |
mp-22303 | mp-22303 | Rb3InS3 | # generated using pymatgen
data_Rb3InS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25736326
_cell_length_b 8.25736326
_cell_length_c 8.03505727
_cell_angle_alpha 83.73492625
_cell_angle_beta 83.73492625
_cell_angle_gamma 113.47068171
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb3InS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05844600
_cell_length_b 13.80872000
_cell_length_c 8.03505727
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.47587280
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
7.039905626119111,
5.579783805680369,
-1.2470040208826914
],
[
3.132530852361762,
5.072212351322424,
-0.023765799796658094
],
[
2.6806630339544837,
0.8413699534642592,
0.2498559813674777
],
[
3.5869601645222664,
2.3951485378369948,
4.115535536351709
],... | [
[
7.987069195417214,
0,
-0.8768528951866822
],
[
-1.2675781785331857,
7.467360889159419,
-3.2887406282582696
],
[
0,
0,
8.257363260000002
]
] | [
37,
37,
37,
37,
37,
37,
49,
49,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.2584 | 2.2968 | 0 | 12 | 12 | [
"In",
"Rb",
"S"
] |
mp-9078 | mp-9078 | BaPIr | # generated using pymatgen
data_BaPIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55092200
_cell_length_b 6.55092200
_cell_length_c 6.55092200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaPIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55092200
_cell_length_b 6.55092200
_cell_length_c 6.55092200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
4.102763837536,
2.448158162464,
5.723619162464001
],
[
2.4481581624639994,
5.723619162464,
4.102763837536
],
[
0.8273028375360001,
0.8273028375360001,
0.8273028375360002
],
[
5.723619162464,
4.102763837536,
2.4481581624640003
],
[
1.0099032373639... | [
[
6.550922,
0,
4.0112828293819886e-16
],
[
-4.0112828293819886e-16,
6.550922,
4.0112828293819886e-16
],
[
0,
0,
6.550922
]
] | [
56,
56,
56,
56,
15,
15,
15,
15,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.914562 | 0 | 0 | 198 | 198 | [
"Ba",
"Ir",
"P"
] |
mp-27450 | mp-27450 | KCuCl3 | # generated using pymatgen
data_KCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.88051100
_cell_length_b 4.27680600
_cell_length_c 8.96519450
_cell_angle_alpha 79.85471078
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27680600
_cell_length_b 13.88051100
_cell_length_c 8.96519450
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.14528922
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.24697440509811125,
3.8943476270379755,
2.3252632027200018
],
[
3.240245094760383,
0.5181608731806764,
9.265518702720001
],
[
2.450658594618878,
4.930669373399328,
11.55524779728
],
[
-0.5426120950433939,
8.306856127256628,
4.614992297280002
],
[
... | [
[
4.276806,
0,
2.6187883892370972e-16
],
[
-1.5791730002830102,
8.825017000437304,
5.489598374079229e-16
],
[
0,
0,
13.880511
]
] | [
19,
19,
19,
19,
29,
29,
29,
29,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.463087 | 0.2581 | 0 | 14 | 14 | [
"Cl",
"Cu",
"K"
] |
mp-21192 | mp-21192 | GdSi2 | # generated using pymatgen
data_GdSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72097274
_cell_length_b 7.72097274
_cell_length_c 7.72097274
_cell_angle_alpha 149.65589356
_cell_angle_beta 149.65589356
_cell_angle_gamma 43.44674914
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04144200
_cell_length_b 4.04144200
_cell_length_c 14.34528401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8068761787922945,
1.9450073925242097,
-1.057719927626518
],
[
0.7600269808430246,
2.9175110887863145,
2.8027664423021554
],
[
3.1531970346145997,
1.2948692214990674,
3.907133963567589
],
[
0.2994716578730349,
0.32236552523696255,
1.1043675211227808
]... | [
[
3.900574574690835,
0,
-1.0577199274838656
],
[
-0.2868222171062459,
3.8900147850484195,
-1.0577199277691707
],
[
0,
0,
7.72097274
]
] | [
64,
64,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.550674 | 0 | 0 | 141 | 141 | [
"Gd",
"Si"
] |
mp-556925 | mp-556925 | TiMnO3 | # generated using pymatgen
data_TiMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20589800
_cell_length_b 5.39842700
_cell_length_c 7.56134700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00006486
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20589800
_cell_length_b 5.39842700
_cell_length_c 7.56134700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6029490000061113,
0.000005398426999996541,
3.7806735
],
[
0.000003055565157770298,
2.69921349999827,
7.561347
],
[
2.6029490000061113,
0.000005398426999996541,
1.5938498861800752e-16
],
[
0.000003055565157770298,
2.69921349999827,
3.7806735
],
[
... | [
[
5.205898,
0,
3.187693161193804e-16
],
[
0.0000061111303155405965,
5.398426999996541,
3.305583172990324e-16
],
[
0,
0,
7.561347
]
] | [
22,
22,
22,
22,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.894614 | 1.5365 | 0.05999 | 62 | 62 | [
"Mn",
"O",
"Ti"
] |
mp-1007661 | mp-1007661 | InSb | # generated using pymatgen
data_InSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68069854
_cell_length_b 4.68069854
_cell_length_c 7.71322200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000765
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | # generated using pymatgen
data_InSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68069854
_cell_length_b 4.68069854
_cell_length_c 7.71322200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
-1.2818858568133117e-15,
2.702402666223822,
3.949894706868001
],
[
2.3403489993860886,
1.3512013331119113,
0.09328370686800136
],
[
-1.2818858568133117e-15,
2.702402666223822,
1.0636995931320004
],
[
2.3403489993860886,
1.3512013331119113,
4.920310593132... | [
[
4.680697998772177,
0,
1.3259338290093413e-15
],
[
-2.3403489993860904,
4.053603999335734,
2.8661012423923444e-16
],
[
0,
0,
7.713222
]
] | [
49,
49,
51,
51
] | [
1,
1,
1
] | -0.192189 | 0 | 0.016864 | 186 | 186 | [
"In",
"Sb"
] |
mp-1229116 | mp-1229116 | Ag3SBr | # generated using pymatgen
data_Ag3SBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92170855
_cell_length_b 4.98066401
_cell_length_c 4.82529800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 93.27696025
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ag3SBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92170855
_cell_length_b 4.82529800
_cell_length_c 4.98066401
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.27696025
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.825298,
2.504714117889083,
3.0105851352036255
],
[
2.412649,
1.9409452249798753,
4.7843784685522515
],
[
2.4126489999999996,
4.8421966978754165,
1.678187858777284
],
[
2.412649,
2.43713162472594,
2.300859976578137
],
[
-3.005133080578617e-16,
... | [
[
4.825298,
0,
2.9546428753160624e-16
],
[
-3.0087495975949267e-16,
4.9136609832152995,
-0.28133750757899484
],
[
0,
0,
4.98066401
]
] | [
47,
47,
47,
16,
35
] | [
1,
1,
1
] | -0.346751 | 0.3987 | 0.040583 | 6 | 6 | [
"Ag",
"Br",
"S"
] |
mp-12625 | mp-12625 | U2TeO2 | # generated using pymatgen
data_U2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78526732
_cell_length_b 6.78526732
_cell_length_c 6.78526732
_cell_angle_alpha 146.23703070
_cell_angle_beta 146.23703070
_cell_angle_gamma 48.49482685
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94078800
_cell_length_b 3.94078800
_cell_length_c 12.37335000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2271653181540976,
2.4426549069783143,
0.5537225517444764
],
[
1.196519717216381,
1.312289094451801,
3.942790422612898
],
[
0,
0,
0
],
[
0.6822790277386865,
2.8162080010725865,
2.248256487167845
],
[
2.741406007631792,
0.9387360003575289,
... | [
[
3.770969497578345,
0,
-1.1443771727996281
],
[
-0.34728446220786646,
3.754944001430116,
-1.1443771728429974
],
[
0,
0,
6.78526732
]
] | [
92,
92,
52,
8,
8
] | [
1,
1,
1
] | -2.589121 | 0 | 0 | 139 | 139 | [
"O",
"Te",
"U"
] |
mp-1558 | mp-1558 | SrPd2 | # generated using pymatgen
data_SrPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61746982
_cell_length_b 5.61746982
_cell_length_c 5.61746982
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94430201
_cell_length_b 7.94430201
_cell_length_c 7.94430201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
4.864871569112397,
3.4399836761210176,
8.42620473
],
[
0,
0,
0
],
[
3.243247712741598,
4.0133142888078535,
5.617469820000001
],
[
2.432435784556199,
1.7199918380605095,
4.213102365
],
[
2.4324357845561977,
1.719991838060509,
7.02183727499... | [
[
4.864871569112398,
0,
2.8087349100000005
],
[
1.6216238563707985,
4.586644901494689,
2.8087349100000005
],
[
0,
0,
5.617469819999999
]
] | [
38,
38,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.635715 | 0 | 0 | 227 | 227 | [
"Sr",
"Pd"
] |
mp-1077905 | mp-1077905 | InRh3PbS2 | # generated using pymatgen
data_InRh3PbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72801019
_cell_length_b 5.72801019
_cell_length_c 5.72801027
_cell_angle_alpha 60.18852155
_cell_angle_beta 60.18852155
_cell_angle_gamma 60.18851678
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_InRh3PbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74432422
_cell_length_b 5.74432422
_cell_length_c 14.01067894
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.310176781862014,
2.343993357128689,
8.575677913487397
],
[
2.484999483348979,
2.5713805235848566e-17,
4.287838956743697
],
[
0.8251772985130352,
2.343993357128689,
4.287838956743697
],
[
3.310176781862014,
2.343993357128689,
... | [
[
4.969998966697958,
0,
2.847667643487396
],
[
1.6503545970260705,
4.687986714257378,
2.8476676434873953
],
[
0,
0,
5.72801027
]
] | [
49,
45,
45,
45,
82,
16,
16
] | [
1,
1,
1
] | -0.580042 | 0 | 0 | 166 | 166 | [
"In",
"Pb",
"Rh",
"S"
] |
mp-22848 | mp-22848 | Cl2 | # generated using pymatgen
data_Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40745524
_cell_length_b 4.40745524
_cell_length_c 8.26065900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.12128722
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cl... | # generated using pymatgen
data_Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66327600
_cell_length_b 7.48040799
_cell_length_c 8.26065900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cl2... | [
[
0.9585471549122749,
1.5376151456396088,
3.2708574950040004
],
[
1.5084254894500626,
2.4196805204220992,
4.9898015049960005
],
[
0.2749391672688938,
0.4410326873912453,
7.401186995004
],
[
2.1920334770934438,
3.516262978670463,
0.8594720049960007
]
] | [
[
4.40745524,
0,
2.6987879760256146e-16
],
[
-1.940482595637663,
3.957295666061708,
2.6987879760256146e-16
],
[
0,
0,
8.260659
]
] | [
17,
17,
17,
17
] | [
1,
1,
1
] | 0.000377 | 2.5794 | 0.000377 | 64 | 64 | [
"Cl"
] |
mp-1018040 | mp-1018040 | MgSe | # generated using pymatgen
data_MgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25380818
_cell_length_b 4.25380818
_cell_length_c 6.88526700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000282
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25380818
_cell_length_b 4.25380818
_cell_length_c 6.88526700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
5.087112953592889e-16,
2.455937332698222,
3.4511918868810003
],
[
2.1269039993422343,
1.2279686663491107,
0.00855838688100085
],
[
5.087112953592889e-16,
2.455937332698222,
0.8520999881190006
],
[
2.1269039993422343,
1.2279686663491107,
4.294733488119001... | [
[
4.253807998684468,
0,
1.2050057339836478e-15
],
[
-2.126903999342233,
3.683905999047332,
2.6047062859119136e-16
],
[
0,
0,
6.885267
]
] | [
12,
12,
34,
34
] | [
1,
1,
1
] | -1.489392 | 2.5791 | 0 | 186 | 186 | [
"Mg",
"Se"
] |
mp-1112140 | mp-1112140 | Cs2NaSbI6 | # generated using pymatgen
data_Cs2NaSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77105434
_cell_length_b 8.77105434
_cell_length_c 8.77105434
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2NaSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40414400
_cell_length_b 12.40414400
_cell_length_c 12.40414400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5319852921379167,
1.7903839699353215,
4.38552717
],
[
7.595955876413752,
5.371151909805969,
13.15658151
],
[
5.063970584275834,
3.580767939870645,
8.77105434
],
[
0,
0,
0
],
[
3.7694981676409096,
5.411428387593633,
6.52896234539184
],... | [
[
7.595955876413752,
0,
4.3855271700000005
],
[
2.5319852921379176,
7.161535879741292,
4.3855271700000005
],
[
0,
0,
8.77105434
]
] | [
55,
55,
11,
51,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.242094 | 2.0998 | 0.029832 | 225 | 225 | [
"Cs",
"I",
"Na",
"Sb"
] |
mp-1114487 | mp-1114487 | RbInI3 | # generated using pymatgen
data_RbInI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78093969
_cell_length_b 8.78093969
_cell_length_c 8.78093969
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbInI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.41812400
_cell_length_b 12.41812400
_cell_length_c 12.41812400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.534838946879685,
1.7924018085543907,
4.390469845
],
[
7.604516840639056,
5.377205425663175,
13.171409534999999
],
[
5.069677893759371,
3.584803617108783,
8.78093969
],
[
0,
0,
0
],
[
3.754228291954053,
5.445130284600152,
6.5025141448769... | [
[
7.604516840639055,
0,
4.390469844999999
],
[
2.534838946879687,
7.169607234217566,
4.390469844999999
],
[
0,
0,
8.78093969
]
] | [
37,
37,
49,
49,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.100128 | 0.7159 | 0.056379 | 225 | 225 | [
"I",
"In",
"Rb"
] |
mp-1187231 | mp-1187231 | Sr2ZnIn | # generated using pymatgen
data_Sr2ZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67145742
_cell_length_b 5.67145742
_cell_length_c 5.67145742
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2ZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02065200
_cell_length_b 8.02065200
_cell_length_c 8.02065200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.91162620220175,
3.473044194230386,
8.507186130000001
],
[
1.63720873406725,
1.1576813980767957,
2.83572871
],
[
0,
0,
0
],
[
3.2744174681344997,
2.3153627961535905,
5.671457419999999
]
] | [
[
4.91162620220175,
0,
2.83572871
],
[
1.63720873406725,
4.630725592307181,
2.83572871
],
[
0,
0,
5.671457419999999
]
] | [
38,
38,
30,
49
] | [
1,
1,
1
] | -0.311662 | 0 | 0.005388 | 225 | 225 | [
"In",
"Sr",
"Zn"
] |
mp-1220980 | mp-1220980 | NaNd(MoO4)2 | # generated using pymatgen
data_NaNd(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94935242
_cell_length_b 6.94935242
_cell_length_c 6.94935242
_cell_angle_alpha 134.72310859
_cell_angle_beta 134.72310859
_cell_angle_gamma 65.96073196
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_NaNd(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34981600
_cell_length_b 5.34981600
_cell_length_c 11.65902800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.4885197706037245,
1.2155915796298797,
1.4154533154575875
],
[
2.0394153874068195,
2.43118315925976,
-2.059222894598891
],
[
0.5903110042099153,
3.6467747388896408,
1.4154533153446294
],
[
0,
0,
0
],
[
0.9000816969039603,
0.38114144624347074... | [
[
4.93762415380063,
0,
-2.059222894485934
],
[
-0.8587933789869895,
4.862366318519521,
-2.059222894711849
],
[
0,
0,
6.949352419999999
]
] | [
11,
60,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.509531 | 3.4275 | 0 | 82 | 82 | [
"Mo",
"Na",
"Nd",
"O"
] |
mp-553025 | mp-553025 | CaBiClO2 | # generated using pymatgen
data_CaBiClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17146200
_cell_length_b 6.51339800
_cell_length_c 7.82548731
_cell_angle_alpha 75.21545230
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaBiClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51339800
_cell_length_b 4.17146200
_cell_length_c 7.82548731
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.78454770
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.1285965,
2.074165285860336,
0.06890001817453731
],
[
1.0428654999999998,
4.223588732236934,
6.094465805909438
],
[
3.1285965,
2.042090824646166,
4.100393450562139
],
[
1.0428654999999998,
4.255663193451103,
2.0629723735218377
],
[
3.12859649999... | [
[
4.171462,
0,
2.554283793032408e-16
],
[
-3.856262150040102e-16,
6.29775401809727,
-1.6621214859160247
],
[
0,
0,
7.82548731
]
] | [
20,
20,
83,
83,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.432457 | 3.6747 | 0 | 11 | 11 | [
"Bi",
"Ca",
"Cl",
"O"
] |
mp-1072922 | mp-1072922 | TbSn2 | # generated using pymatgen
data_TbSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49428701
_cell_length_b 8.49428701
_cell_length_c 4.37198900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.66015130
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44561400
_cell_length_b 16.39658999
_cell_length_c 4.37198900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.09299725,
0.4251013092125676,
1.5678850831710245
],
[
3.2789917500000008,
3.865600777212544,
5.763062155337922
],
[
1.0929972500000003,
1.8741271829254516,
6.912272416937726
],
[
3.2789917500000008,
2.41657490349966,
0.4186748215712205
],
[
1.0... | [
[
4.371989,
0,
2.677071167378719e-16
],
[
6.899975208195023e-16,
4.290702086425112,
-1.1633397714910554
],
[
0,
0,
8.49428701
]
] | [
65,
65,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.604707 | 0 | 0 | 63 | 63 | [
"Sn",
"Tb"
] |
mp-37405 | mp-37405 | Al5CuSe8 | # generated using pymatgen
data_Al5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51342533
_cell_length_b 7.51342533
_cell_length_c 7.51342533
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62558800
_cell_length_b 10.62558800
_cell_length_c 10.62558800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.506817205217477,
4.601014569750578,
11.270137995
],
[
3.1917651853455777,
2.256914205498427,
5.528291953422705
],
[
3.1917651853455755,
2.256914205498426,
9.498558706577294
],
[
4.337882474689789,
5.498623434820174,
7.513425330000001
],
[
6.630... | [
[
6.506817205217478,
0,
3.7567126650000007
],
[
2.1689390684058245,
6.134686093000771,
3.7567126650000002
],
[
0,
0,
7.513425329999999
]
] | [
13,
13,
13,
13,
13,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.028553 | 0.8772 | 0.019969 | 216 | 216 | [
"Al",
"Cu",
"Se"
] |
mp-1221999 | mp-1221999 | MgH6(NCl)2 | # generated using pymatgen
data_MgH6(NCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74869937
_cell_length_b 6.09519622
_cell_length_c 6.09519622
_cell_angle_alpha 88.06916055
_cell_angle_beta 87.60561052
_cell_angle_gamma 92.39438948
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_MgH6(NCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47344907
_cell_length_b 8.76392200
_cell_length_c 3.74869937
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.44578099
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.4823038770803847,
6.078385819638885,
-0.35405889455495776
],
[
0.701779182424024,
1.237656274218456,
2.3234782598738266
],
[
2.8302160259408513,
3.6928118715331637,
4.606039650921585
],
[
2.9187376153222235,
1.6815352214246369,
1.8563180926548035
],
... | [
[
3.74542647751548,
0,
-0.156612477677806
],
[
-0.26345376181369523,
6.086035966849214,
-0.2053662238690952
],
[
0,
0,
6.09519622
]
] | [
12,
1,
1,
1,
1,
1,
1,
7,
7,
17,
17
] | [
1,
1,
1
] | -1.004087 | 4.5745 | 0.002539 | 5 | 5 | [
"Cl",
"H",
"Mg",
"N"
] |
mp-1025353 | mp-1025353 | TlAsPt5 | # generated using pymatgen
data_TlAsPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07326600
_cell_length_b 4.07326600
_cell_length_c 7.26142200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlAsPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07326600
_cell_length_b 4.07326600
_cell_length_c 7.26142200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.036633,
2.036633,
2.4941560844878714e-16
],
[
0,
0,
3.630711
],
[
-1.2470780422439357e-16,
2.036633,
2.107315494354
],
[
-1.2470780422439357e-16,
2.036633,
5.154106505646
],
[
2.036633,
0,
2.107315494354
],
[
2.036633,
0,
... | [
[
4.073266,
0,
2.4941560844878714e-16
],
[
-2.4941560844878714e-16,
4.073266,
2.4941560844878714e-16
],
[
0,
0,
7.261422
]
] | [
81,
33,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.131512 | 0 | 0.016474 | 123 | 123 | [
"Tl",
"As",
"Pt"
] |
mp-976139 | mp-976139 | Li3Mg | # generated using pymatgen
data_Li3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08496500
_cell_length_b 4.98028100
_cell_length_c 5.25038000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Li3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08496500
_cell_length_b 4.98028100
_cell_length_c 5.25038000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
5.24332348928
],
[
1.5424825,
0,
2.6230110923
],
[
1.5424824999999998,
2.4901405,
4.373052002760001
],
[
-1.5247712963760947e-16,
2.4901405,
1.76162849912
]
] | [
[
3.084965,
0,
1.8889962563658072e-16
],
[
-3.0495425927521893e-16,
4.980281,
3.0495425927521893e-16
],
[
0,
0,
5.25038
]
] | [
3,
3,
3,
12
] | [
1,
1,
1
] | -0.022176 | 0 | 0.011659 | 25 | 25 | [
"Li",
"Mg"
] |
mp-1227643 | mp-1227643 | Ca2Eu(Zn3Ni2)3 | # generated using pymatgen
data_Ca2Eu(Zn3Ni2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15477773
_cell_length_b 9.15477773
_cell_length_c 4.18186400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999803
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ca2Eu(Zn3Ni2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15477773
_cell_length_b 9.15477773
_cell_length_c 4.18186400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
2.0909320000000022,
5.285513491709553,
-1.817317340630036e-7
],
[
2.090932000000001,
2.642756745854777,
4.577388774134133
],
[
0,
0,
0
],
[
2.090932000000001,
2.321801867340952,
1.340492826673634
],
[
2.090932000000003,
7.9282702375643295,
... | [
[
4.181864,
0,
2.5606531810347735e-16
],
[
3.0353927268172923e-15,
7.92827023756433,
-4.577389137597602
],
[
0,
0,
9.15477773
]
] | [
20,
20,
63,
30,
30,
30,
30,
30,
30,
30,
30,
30,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.305274 | 0 | 0 | 191 | 191 | [
"Ca",
"Eu",
"Ni",
"Zn"
] |
mp-865974 | mp-865974 | TmNi2Sn | # generated using pymatgen
data_TmNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55318360
_cell_length_b 4.55318360
_cell_length_c 4.55318360
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43917400
_cell_length_b 6.43917400
_cell_length_c 6.43917400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.9431726656946835,
2.7882441313021458,
6.8297754
],
[
1.3143908885648945,
0.9294147104340487,
2.2765918000000003
],
[
2.628781777129789,
1.8588294208680964,
4.5531836
]
] | [
[
3.9431726656946835,
0,
2.2765918000000003
],
[
1.3143908885648947,
3.7176588417361947,
2.2765918000000003
],
[
0,
0,
4.5531836
]
] | [
69,
28,
28,
50
] | [
1,
1,
1
] | -0.506108 | 0 | 0.02365 | 225 | 225 | [
"Tm",
"Ni",
"Sn"
] |
mp-1215178 | mp-1215178 | ZrTiB4 | # generated using pymatgen
data_ZrTiB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10727964
_cell_length_b 3.10727964
_cell_length_c 6.78976000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999232
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrTiB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10727964
_cell_length_b 3.10727964
_cell_length_c 6.78976000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.39488
],
[
0,
0,
0
],
[
-2.630221966412727e-16,
1.7939886671841458,
1.5818647052800014
],
[
-2.630221966412727e-16,
1.7939886671841458,
5.207895294720001
],
[
1.5536400003514148,
0.8969943335920727,
1.5818647052800017
],
[
... | [
[
3.107280000702829,
0,
8.80220785493276e-16
],
[
-1.5536400003514155,
2.6909830007762183,
1.90266003259087e-16
],
[
0,
0,
6.78976
]
] | [
40,
22,
5,
5,
5,
5
] | [
1,
1,
1
] | -1.003128 | 0 | 0.018383 | 191 | 191 | [
"B",
"Ti",
"Zr"
] |
mp-1184242 | mp-1184242 | ErTmRu2 | # generated using pymatgen
data_ErTmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76149726
_cell_length_b 4.76149726
_cell_length_c 4.76149726
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErTmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73377400
_cell_length_b 6.73377400
_cell_length_c 6.73377400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.749051724806666,
1.9438731164433678,
4.76149726
],
[
0,
0,
0
],
[
4.123577587209999,
2.9158096746650517,
7.14224589
],
[
1.374525862403333,
0.9719365582216843,
2.3807486300000003
]
] | [
[
4.123577587209999,
0,
2.38074863
],
[
1.3745258624033327,
3.8877462328867356,
2.3807486300000003
],
[
0,
0,
4.76149726
]
] | [
68,
69,
44,
44
] | [
1,
1,
1
] | -0.404037 | 0 | 0 | 225 | 225 | [
"Er",
"Ru",
"Tm"
] |
mp-570671 | mp-570671 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33473644
_cell_length_b 4.33473644
_cell_length_c 45.13488800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000668
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33473644
_cell_length_b 4.33473644
_cell_length_c 45.13488800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
20.626688950888003
],
[
-1.4926850867321193e-15,
2.50266133472978,
43.253169384391995
],
[
0,
0,
13.151719609656002
],
[
-1.4926850867321193e-15,
2.50266133472978,
28.208131492911996
],
[
0,
0,
35.73396785292
],
[
0,
0,
... | [
[
4.334736002329611,
0,
1.2279307716116756e-15
],
[
-2.1673680011648075,
3.7539920020946695,
2.654260553196697e-16
],
[
0,
0,
45.134888
]
] | [
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.838588 | 2.4445 | 0.00052 | 156 | 156 | [
"Cd",
"I"
] |
mp-1067210 | mp-1067210 | ZrCu | # generated using pymatgen
data_ZrCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13821600
_cell_length_b 3.24218900
_cell_length_c 5.50956305
_cell_angle_alpha 74.08954990
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24218900
_cell_length_b 4.13821600
_cell_length_c 5.50956305
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.91045010
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
2.0185897509793436,
3.103662,
3.867089946632733
],
[
1.0993952891956074,
1.034554,
0.7536768382051007
],
[
2.9333473200509106,
3.103662,
1.1599668049760927
],
[
0.18463772012403995,
1.034554,
3.4607999798617417
]
] | [
[
3.11798504017495,
0,
-0.8887962651621661
],
[
-2.5339264892901816e-16,
4.138216,
2.5339264892901816e-16
],
[
0,
0,
5.50956305
]
] | [
40,
40,
29,
29
] | [
1,
1,
1
] | -0.125049 | 0 | 0.02429 | 11 | 11 | [
"Cu",
"Zr"
] |
mp-2977 | mp-2977 | CuAgTe2 | # generated using pymatgen
data_CuAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14947900
_cell_length_b 4.28999000
_cell_length_c 7.61207000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14947900
_cell_length_b 4.28999000
_cell_length_c 7.61207000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5747395,
0,
4.293664204200001
],
[
-1.3134306304685386e-16,
2.144995,
3.38876415881
],
[
0,
0,
1.6584416909000002
],
[
1.5747394999999997,
2.144995,
5.88326994609
]
] | [
[
3.149479,
0,
1.9284996881659034e-16
],
[
-2.626861260937077e-16,
4.28999,
2.626861260937077e-16
],
[
0,
0,
7.61207
]
] | [
29,
47,
52,
52
] | [
1,
1,
1
] | -0.213329 | 0 | 0.053612 | 25 | 25 | [
"Cu",
"Ag",
"Te"
] |
mp-1079296 | mp-1079296 | HfAu3 | # generated using pymatgen
data_HfAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87633500
_cell_length_b 4.96887700
_cell_length_c 6.10611000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87633500
_cell_length_b 4.96887700
_cell_length_c 6.10611000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
2.4381675,
3.268472632953,
3.0530550000000005
],
[
-1.0411973826801447e-16,
1.700404367047,
1.0411973826801447e-16
],
[
2.4381675,
0.801773023843,
4.5869220442200005
],
[
2.4381675,
0.801773023843,
1.51918795578
],
[
-2.551615273057439e-16,
4... | [
[
4.876335,
0,
2.9858940246601044e-16
],
[
-3.0425596567034513e-16,
4.968877,
3.0425596567034513e-16
],
[
0,
0,
6.10611
]
] | [
72,
72,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.481374 | 0 | 0 | 59 | 59 | [
"Au",
"Hf"
] |
mp-864835 | mp-864835 | Hf2CoIr | # generated using pymatgen
data_Hf2CoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54609132
_cell_length_b 4.54609132
_cell_length_c 4.54609132
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2CoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42914400
_cell_length_b 6.42914400
_cell_length_c 6.42914400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9370305710439317,
2.7839010145239103,
6.81913698
],
[
1.3123435236813104,
0.927967004841303,
2.27304566
],
[
2.624687047362621,
1.855934009682607,
4.54609132
],
[
0,
0,
0
]
] | [
[
3.937030571043932,
0,
2.2730456599999997
],
[
1.31234352368131,
3.711868019365214,
2.2730456599999997
],
[
0,
0,
4.54609132
]
] | [
72,
72,
27,
77
] | [
1,
1,
1
] | -0.68112 | 0 | 0 | 225 | 225 | [
"Hf",
"Co",
"Ir"
] |
mp-32780 | mp-32780 | AuCl | # generated using pymatgen
data_AuCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72464296
_cell_length_b 6.72464296
_cell_length_c 6.72464296
_cell_angle_alpha 114.88467506
_cell_angle_beta 114.88467506
_cell_angle_gamma 99.11482896
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AuCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23770800
_cell_length_b 7.23770800
_cell_length_c 8.72436000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Au... | [
[
-1.6366728639347,
4.874084196571696,
-0.7989562690953784
],
[
1.4134792465676744,
4.874084196571695,
-2.2137982528439015
],
[
0.1700408041715213,
2.088893227102155,
-0.2663187563975963
],
[
1.4134792465676744,
4.874084196571695,
1.148523227156099
],
... | [
[
6.100304221004748,
0,
-2.8296839674970458
],
[
-3.613427336212442,
5.57038193893908,
-1.0652750253955625
],
[
0,
0,
6.72464296
]
] | [
79,
79,
79,
79,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.522213 | 2.0772 | 0 | 141 | 141 | [
"Au",
"Cl"
] |
mp-676424 | mp-676424 | Sm(GdS2)2 | # generated using pymatgen
data_Sm(GdS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31370816
_cell_length_b 7.31370816
_cell_length_c 7.31370816
_cell_angle_alpha 109.37707667
_cell_angle_beta 109.37707667
_cell_angle_gamma 109.65967309
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sm(GdS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45495200
_cell_length_b 8.45495200
_cell_length_c 8.42549000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.5902954315914624,
1.4920275578128883,
3.656854080203904
],
[
-1.2946647828911542,
3.730068894532221,
-0.0188051502870446
],
[
0.013320437063544813,
4.483477162015186,
3.6380489298159184
],
[
5.615837756660936,
0.746013778906444... | [
[
6.8994266420092085,
0,
-2.4265693992247077
],
[
-3.437671557652568,
5.968110231251553,
-2.460569360734968
],
[
0,
0,
7.31370816
]
] | [
62,
62,
64,
64,
64,
64,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.332992 | 0 | 0.027147 | 122 | 122 | [
"Gd",
"S",
"Sm"
] |
mp-30557 | mp-30557 | YGa2Co3 | # generated using pymatgen
data_YGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.03041766
_cell_length_b 9.03041766
_cell_length_c 3.82003800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999750
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.03041766
_cell_length_b 9.03041766
_cell_length_c 3.82003800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.910019000000002,
5.213714198237846,
-2.2749119197733625e-7
],
[
1.9100190000000008,
2.606857099118923,
4.5152087162544055
],
[
1.910019000000002,
5.329516004294907,
3.0769971896714226
],
[
1.910019000000002,
5.329516004294907,
... | [
[
3.820038,
0,
2.3390986546606283e-16
],
[
2.9941594476786646e-15,
7.820571297356768,
-4.515209171236788
],
[
0,
0,
9.030417660000001
]
] | [
39,
39,
39,
31,
31,
31,
31,
31,
31,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.365853 | 0 | 0 | 191 | 191 | [
"Co",
"Ga",
"Y"
] |
mp-29665 | mp-29665 | Sb3Au | # generated using pymatgen
data_Sb3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16929871
_cell_length_b 5.16929871
_cell_length_c 5.16929871
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sb3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96899200
_cell_length_b 5.96899200
_cell_length_c 5.96899200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.2184153908429645,
2.110357361196073,
3.446199139809007
],
[
-1.218415390842965,
2.110357361196073,
1.7230995701909921
],
[
-1.7354664575575886e-16,
4.220714722392145,
0
],
[
0,
0,
0
]
] | [
[
4.873661563371859,
0,
-1.7230995707639687
],
[
-2.43683078168593,
4.220714722392146,
-1.7230995696180156
],
[
0,
0,
5.16929871
]
] | [
51,
51,
51,
79
] | [
1,
1,
1
] | -0.093185 | 0 | 0 | 229 | 229 | [
"Sb",
"Au"
] |
mp-1179454 | mp-1179454 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90483843
_cell_length_b 6.90483843
_cell_length_c 6.90483843
_cell_angle_alpha 98.37758591
_cell_angle_beta 98.37758591
_cell_angle_gamma 135.12176862
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02557199
_cell_length_b 9.02557199
_cell_length_c 5.27117400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
4.872070548964836,
2.255414053303348,
8.916853308135646
],
[
0.8608948660217877,
4.8002837331556797e-17,
4.820191557812705
],
[
4.011175683054543,
4.0227740043859234e-16,
4.096661750368987
],
[
2.4360352743341687,
4.126629108279413,
1.0060074390066036
... | [
[
4.872070549076331,
0,
2.0120148781816916
],
[
2.4360352742226743,
6.382043161582762,
1.00600743896056
],
[
0,
0,
6.904838429999999
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.256734 | 5.3363 | 0.010445 | 139 | 139 | [
"O",
"Si"
] |
mp-754200 | mp-754200 | Mn4CrO8 | # generated using pymatgen
data_Mn4CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99791011
_cell_length_b 5.99791011
_cell_length_c 6.16614249
_cell_angle_alpha 61.11779486
_cell_angle_beta 61.11779486
_cell_angle_gamma 58.21049787
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn4CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48108000
_cell_length_b 5.83495200
_cell_length_c 6.16614249
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.56040396
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4241666450834973e-15,
4.366960220057362,
0.186017928865978
],
[
0,
0,
0
],
[
-1.4587379997410113,
2.183480110028681,
4.717615831932989
],
[
1.4587379997410137,
2.1834801100286816,
4.717615831932989
],
[
2.4241666450834973e-15,
4.36696022005... | [
[
5.834951998964051,
0,
3.5728776443548876e-16
],
[
-2.917475999482024,
4.366960220057363,
-2.897053316134023
],
[
0,
0,
6.16614249
]
] | [
25,
25,
25,
25,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.98499 | 0 | 0.04873 | 12 | 12 | [
"Cr",
"Mn",
"O"
] |
mp-28406 | mp-28406 | SCl2O | # generated using pymatgen
data_SCl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18455500
_cell_length_b 8.27880000
_cell_length_c 9.45008849
_cell_angle_alpha 80.87516008
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SCl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27880000
_cell_length_b 6.18455500
_cell_length_c 9.45008849
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.12483992
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
5.79783477585,
6.241168458947618,
0.6004186899836645
],
[
2.7055572758499995,
6.019881037633325,
6.880315468670081
],
[
0.386720224149999,
1.9328645387730108,
7.536766912452166
],
[
3.4789977241499996,
2.1541519600873036,
1.2568701337657486
],
[
... | [
[
6.184555,
0,
3.786947742450379e-16
],
[
-5.005151673391706e-16,
8.174032997720628,
-1.3129028875641697
],
[
0,
0,
9.45008849
]
] | [
16,
16,
16,
16,
17,
17,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.198562 | 3.6401 | 0 | 14 | 14 | [
"Cl",
"O",
"S"
] |
mp-850358 | mp-850358 | LiCuSbO4 | # generated using pymatgen
data_LiCuSbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23142493
_cell_length_b 6.23142493
_cell_length_c 6.23142493
_cell_angle_alpha 123.92065051
_cell_angle_beta 121.35313956
_cell_angle_gamma 85.50594874
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiCuSbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85857200
_cell_length_b 6.10354400
_cell_length_c 9.15131200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.236656064527308,
0.5086099427881254,
1.7232730108729983
],
[
-0.6577652987557845,
4.569156861434779,
-1.235012751989347
],
[
1.7894471723329337,
2.5388859409973934,
0.24413348928777978
],
[
-0.7960059552591967,
2.5388859409973934,
1.6211406055928232
... | [
[
5.170906255184261,
0,
-2.754014232610087
],
[
-1.5920119105183936,
5.077771881994787,
-2.9891437188143546
],
[
0,
0,
6.231424930000001
]
] | [
3,
3,
29,
29,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.740984 | 0.3441 | 0.041382 | 74 | 74 | [
"Cu",
"Li",
"O",
"Sb"
] |
mp-1251059 | mp-1251059 | MgSi2SnO6 | # generated using pymatgen
data_MgSi2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30171940
_cell_length_b 7.30171940
_cell_length_c 5.51207230
_cell_angle_alpha 75.52611199
_cell_angle_beta 75.52611199
_cell_angle_gamma 84.55887434
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MgSi2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.80468400
_cell_length_b 9.82442000
_cell_length_c 5.51207230
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.74370067
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.237772218703566,
5.1144683553958865,
3.5508815660831257
],
[
1.8054367182240671,
1.9512954693769033,
5.820888392626493
],
[
1.810112546597597,
2.634703212272752,
1.9142353844302455
],
[
2.884558908462375,
5.7564565907509175,
5.528912585771385
],
[
... | [
[
5.3371282094542405,
0,
1.3776804841018326
],
[
1.7060807274733925,
7.06576382477279,
0.692370074607788
],
[
0,
0,
7.301719399999999
]
] | [
12,
12,
14,
14,
14,
14,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.845081 | 3.1454 | 0.078703 | 15 | 15 | [
"Mg",
"O",
"Si",
"Sn"
] |
mp-1218976 | mp-1218976 | Sn2GeTe3 | # generated using pymatgen
data_Sn2GeTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42633067
_cell_length_b 4.42633067
_cell_length_c 10.98346400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001002
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sn2GeTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42633067
_cell_length_b 4.42633067
_cell_length_c 10.98346400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.21316499981113,
1.27777166643052,
1.8986565043600014
],
[
2.8028209384440625e-16,
2.55554333286104,
9.08480749564
],
[
0,
0,
5.491732
],
[
2.21316499981113,
1.27777166643052,
7.160208049312
],
[
2.8028209384440625e-16,
2.55554333286104,
... | [
[
4.426329999622259,
0,
1.2538772393343036e-15
],
[
-2.213164999811129,
3.83331499929156,
2.7103458434916293e-16
],
[
0,
0,
10.983464
]
] | [
50,
50,
32,
52,
52,
52
] | [
1,
1,
1
] | -0.412484 | 0.1404 | 0.020032 | 164 | 164 | [
"Ge",
"Sn",
"Te"
] |
mp-1104500 | mp-1104500 | Sm5Ir2 | # generated using pymatgen
data_Sm5Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84067046
_cell_length_b 8.84067046
_cell_length_c 7.27713059
_cell_angle_alpha 83.56120780
_cell_angle_beta 83.56120780
_cell_angle_gamma 43.90030722
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm5Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.39961000
_cell_length_b 6.60928200
_cell_length_c 7.27713059
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.94441112
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1307940117832005,
3.0310111650360607,
0.7780720354580648
],
[
0.11082702849916651,
0.5808613355431481,
7.087898639840503
],
[
4.670489062289937,
4.192733836122357,
4.775979944912897
],
[
5.690456045573971,
6.642883665615271,
-1.5338466594695421
],
... | [
[
6.1301712168339355,
0,
-2.470548401937272
],
[
-0.32888814276079836,
7.223745001158419,
-0.8160700776917669
],
[
0,
0,
8.84067046
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.561872 | 0 | 0 | 15 | 15 | [
"Ir",
"Sm"
] |
mp-973480 | mp-973480 | Nd(BRh)4 | # generated using pymatgen
data_Nd(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37639700
_cell_length_b 5.37639700
_cell_length_c 7.55002500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37639700
_cell_length_b 5.37639700
_cell_length_c 7.55002500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.6881985,
2.6881985,
3.7750125000000003
],
[
2.6881984999999995,
4.470441847118,
6.40461070725
],
[
2.6881985,
0.9059551528819999,
6.40461070725
],
[
4.470441847118,
2.6881985,
1.1454142927500004
],
[
0.9059551528819... | [
[
5.376397,
0,
3.292093688497716e-16
],
[
-3.292093688497716e-16,
5.376397,
3.292093688497716e-16
],
[
0,
0,
7.550025
]
] | [
60,
60,
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.542566 | 0 | 0.003236 | 137 | 137 | [
"B",
"Nd",
"Rh"
] |
mp-863655 | mp-863655 | Pm2CdSn | # generated using pymatgen
data_Pm2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41917586
_cell_length_b 5.41917586
_cell_length_c 5.41917586
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66387200
_cell_length_b 7.66387200
_cell_length_c 7.66387200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.693143962335382,
3.318553920852052,
8.128763789999999
],
[
1.564381320778459,
1.1061846402840179,
2.7095879299999988
],
[
3.1287626415569214,
2.212369280568035,
5.419175859999999
],
[
0,
0,
0
]
] | [
[
4.693143962335383,
0,
2.7095879299999996
],
[
1.5643813207784598,
4.42473856113607,
2.70958793
],
[
0,
0,
5.419175859999999
]
] | [
61,
61,
48,
50
] | [
1,
1,
1
] | -0.532701 | 0 | 0 | 225 | 225 | [
"Pm",
"Cd",
"Sn"
] |
mp-756340 | mp-756340 | TaCrO4 | # generated using pymatgen
data_TaCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09363648
_cell_length_b 9.35744692
_cell_length_c 4.67859748
_cell_angle_alpha 91.14693228
_cell_angle_beta 90.01904120
_cell_angle_gamma 90.01686800
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55006983
_cell_length_b 6.68251753
_cell_length_c 3.09363648
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.545437841456885,
4.665563434607843,
9.253319816685009
],
[
1.5454378430393012,
4.66555875694798,
4.574587092886802
],
[
-0.0007624682374508254,
2.3270328733322776,
2.2827236494103786
],
[
-0.0007624666550344608,
2.3270281956724146,
6.961447203059093
... | [
[
3.093636345933213,
0,
-0.0009107731814515234
],
[
-0.0015824163645802615,
4.677659863013596,
-0.09364871473985857
],
[
0,
0,
9.35744692
]
] | [
73,
73,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.924241 | 1.089 | 0.023247 | 65 | 65 | [
"Cr",
"O",
"Ta"
] |
mp-9827 | mp-9827 | RbHg2 | # generated using pymatgen
data_RbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05818849
_cell_length_b 7.05818849
_cell_length_c 7.05818849
_cell_angle_alpha 134.95432065
_cell_angle_beta 104.44035919
_cell_angle_gamma 92.52670859
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40730200
_cell_length_b 8.64809800
_cell_length_c 9.75928200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
0.6958153228980201,
1.2790682838036251,
5.380233888530414
],
[
6.4960635572781635,
5.193425258235609,
5.509346007078185
],
[
5.020102716072795,
5.008745600000604,
9.068616986148236
],
[
2.171776164103389,
1.4637479420386306,
1.8209629094603654
],
[
... | [
[
4.994870372141654,
0,
2.0712761464490046
],
[
2.1970085080345307,
6.472493542039235,
1.760115258797781
],
[
0,
0,
7.058188490361814
]
] | [
37,
37,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.26956 | 0 | 0 | 74 | 74 | [
"Rb",
"Hg"
] |
mp-1009222 | mp-1009222 | MnTe | # generated using pymatgen
data_MnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52221798
_cell_length_b 4.52221798
_cell_length_c 4.52221798
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39538200
_cell_length_b 6.39538200
_cell_length_c 6.39538200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
0,
0,
0
],
[
3.9163556521307488,
2.7692816391599155,
6.783326969999999
]
] | [
[
3.9163556521307488,
0,
2.2611089899999994
],
[
1.3054518840435823,
3.6923755188798886,
2.2611089899999994
],
[
0,
0,
4.52221798
]
] | [
25,
52
] | [
1,
1,
1
] | -0.266237 | 0 | 0.037157 | 216 | 216 | [
"Mn",
"Te"
] |
mp-1112473 | mp-1112473 | K2ErAgCl6 | # generated using pymatgen
data_K2ErAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55039429
_cell_length_b 7.55039429
_cell_length_c 7.55039429
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2ErAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.67787001
_cell_length_b 10.67787001
_cell_length_c 10.67787001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.1796110879096595,
1.541217780610305,
3.7751971449999986
],
[
6.538833263728972,
4.623653341830918,
11.325591434999998
],
[
0,
0,
0
],
[
4.3592221758193155,
3.082435561220611,
7.550394289999999
],
[
3.2438890268028886,
4.659754827123933,
... | [
[
6.538833263728971,
0,
3.775197144999999
],
[
2.179611087909658,
6.164871122441225,
3.7751971449999986
],
[
0,
0,
7.55039429
]
] | [
19,
19,
68,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.146461 | 3.6672 | 0.031544 | 225 | 225 | [
"Ag",
"Cl",
"Er",
"K"
] |
mp-1523233 | mp-1523233 | SrSmEuNbO6 | # generated using pymatgen
data_SrSmEuNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86487394
_cell_length_b 6.01353756
_cell_length_c 8.39098997
_cell_angle_alpha 89.73799929
_cell_angle_beta 89.46368974
_cell_angle_gamma 90.02559693
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrSmEuNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86487394
_cell_length_b 6.01353756
_cell_length_c 8.39098997
_cell_angle_alpha 90.26200071
_cell_angle_beta 90.53631026
_cell_angle_gamma 90.02559693
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.997127344115789,
2.7251620183703404,
6.279783283473071
],
[
2.870433740577325,
3.288311948708853,
2.083808498907957
],
[
2.9323085056968234,
0,
-0.027448323097053202
],
[
5.8660890480433805,
3.0067369835395965,
4.154347568093461
],
[
5.79111871... | [
[
5.864617011393648,
0,
-0.05489664619410641
],
[
0.0029440732994661357,
6.013473967079193,
0.02749845857513518
],
[
0,
0,
8.39098997
]
] | [
38,
38,
62,
62,
63,
63,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.418593 | 0.1491 | 0.010844 | 2 | 2 | [
"Eu",
"Nb",
"O",
"Sm",
"Sr"
] |
mp-850973 | mp-850973 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60883637
_cell_length_b 7.63699113
_cell_length_c 5.52733849
_cell_angle_alpha 93.20270693
_cell_angle_beta 90.01578379
_cell_angle_gamma 90.04065449
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52733849
_cell_length_b 4.60883637
_cell_length_c 7.63699113
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.20270693
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.128120333002993,
4.673223013760361,
2.2452107136585573
],
[
4.4331143114711375,
5.446316351485499,
-0.2774831091999437
],
[
0.04621328710507352,
1.8383745226716792,
2.415793522990687
],
[
2.3487389477995113,
2.7657046335414726,
-0.13396476407226016
]... | [
[
4.608835209799508,
0,
-0.0032702212621180653
],
[
-0.0017417807557726958,
5.518705207694832,
-0.3088050838267001
],
[
0,
0,
7.636991129999999
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.597419 | 0.3299 | 0.009559 | 4 | 4 | [
"F",
"O",
"V"
] |
mp-7194 | mp-7194 | TbCuAs2 | # generated using pymatgen
data_TbCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91378700
_cell_length_b 3.91378700
_cell_length_c 9.92327100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91378700
_cell_length_b 3.91378700
_cell_length_c 9.92327100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1982516805236307e-16,
1.9568935,
7.5604012491059995
],
[
1.9568935,
0,
2.362869750894
],
[
1.9568934999999998,
1.9568935,
4.9616355
],
[
0,
0,
4.9616355
],
[
0,
0,
0
],
[
1.9568934999999998,
1.9568935,
2.396503361047261... | [
[
3.913787,
0,
2.3965033610472613e-16
],
[
-2.3965033610472613e-16,
3.913787,
2.3965033610472613e-16
],
[
0,
0,
9.923271
]
] | [
65,
65,
29,
29,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.827185 | 0 | 0 | 129 | 129 | [
"As",
"Cu",
"Tb"
] |
mp-1217486 | mp-1217486 | TbMnFe | # generated using pymatgen
data_TbMnFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14352739
_cell_length_b 5.14352739
_cell_length_c 5.14352739
_cell_angle_alpha 120.71782471
_cell_angle_beta 119.14077632
_cell_angle_gamma 90.12791308
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbMnFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08762000
_cell_length_b 5.21018199
_cell_length_c 7.26592199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.436661499134026,
1.5813485788790804,
7.633669569974571
],
[
1.4867746669603878,
2.6527658237874228,
2.5306951655147962
],
[
2.9617180830472067,
2.117057201333252,
5.082182367744684
],
[
3.712507890741347,
4.234114402666504,
3.7627572747185782
],
[
... | [
[
4.421856550706134,
0,
2.516160141746411
],
[
1.5015796153882797,
4.234114402666504,
2.504677203845373
],
[
0,
0,
5.143527389897583
]
] | [
65,
65,
25,
25,
26,
26
] | [
1,
1,
1
] | 0.047188 | 0 | 0.075775 | 74 | 74 | [
"Fe",
"Mn",
"Tb"
] |
mp-1105550 | mp-1105550 | NaTi(SiO3)2 | # generated using pymatgen
data_NaTi(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31463700
_cell_length_b 6.65079938
_cell_length_c 6.65439885
_cell_angle_alpha 83.54688597
_cell_angle_beta 77.89892149
_cell_angle_gamma 77.95935941
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_NaTi(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31463700
_cell_length_b 6.65079938
_cell_length_c 6.65439885
_cell_angle_alpha 83.54688597
_cell_angle_beta 77.89892149
_cell_angle_gamma 77.95935941
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.5290493832383438,
1.263906576460045,
2.4155284433585957
],
[
4.9261536431159305,
5.223787331946067,
6.100498945896707
],
[
4.4099707556171115,
2.6638925326489082,
1.730500171969685
],
[
2.045232270737163,
3.8238013757572027,
6.785527217285618
],
[
... | [
[
5.19654199682452,
0,
1.1141443878636423
],
[
1.2586610295297542,
6.487693908406111,
0.747484151391661
],
[
0,
0,
6.65439885
]
] | [
11,
11,
22,
22,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.103577 | 0.1528 | 0.01185 | 2 | 2 | [
"Na",
"O",
"Si",
"Ti"
] |
mp-867194 | mp-867194 | Sr(MgAs)2 | # generated using pymatgen
data_Sr(MgAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44254490
_cell_length_b 4.44254490
_cell_length_c 7.44917200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001339
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr(MgAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44254490
_cell_length_b 4.44254490
_cell_length_c 7.44917200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-2.8289424136897424e-15,
2.5649046669387983,
4.681223566584001
],
[
2.2212720004371422,
1.282452333469399,
2.7679484334160014
],
[
2.2212720004371422,
1.282452333469399,
5.505802211952001
],
[
-2.8289424136897424e-15,
2.564904666... | [
[
4.442544000874288,
0,
1.2584702920732979e-15
],
[
-2.2212720004371476,
3.847357000408197,
2.720274195926699e-16
],
[
0,
0,
7.449172
]
] | [
38,
12,
12,
33,
33
] | [
1,
1,
1
] | -0.960724 | 1.3437 | 0 | 164 | 164 | [
"Sr",
"Mg",
"As"
] |
mp-1101981 | mp-1101981 | SrGe(PO4)2 | # generated using pymatgen
data_SrGe(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74764627
_cell_length_b 4.74764627
_cell_length_c 7.49772328
_cell_angle_alpha 86.73209818
_cell_angle_beta 86.73209818
_cell_angle_gamma 65.41342548
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrGe(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98979000
_cell_length_b 5.13067600
_cell_length_c 7.49772328
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.88453694
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
3.74886164
],
[
0,
0,
0
],
[
4.2547100402335705,
2.7384706467837265,
1.8891452332851737
],
[
2.448323056941937,
1.575820857797217,
6.149854615015203
],
[
5.15829901083212,
3.320050084475751,
0.7914989005386497
],
[
1.5447340... | [
[
4.739926162314889,
0,
0.27063828415018815
],
[
1.963106934860618,
4.314291504580943,
0.27063828415018815
],
[
0,
0,
7.49772328
]
] | [
38,
32,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.791924 | 4.2076 | 0.002546 | 12 | 12 | [
"Ge",
"O",
"P",
"Sr"
] |
mp-4757 | mp-4757 | KReO4 | # generated using pymatgen
data_KReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68772256
_cell_length_b 7.68772256
_cell_length_c 7.68772256
_cell_angle_alpha 135.44088083
_cell_angle_beta 135.44088083
_cell_angle_gamma 64.84593694
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82923200
_cell_length_b 5.82923200
_cell_length_c 12.97861400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.244289534350419,
2.658754669617001,
-2.2100137862974174
],
[
0.6694088683694521,
3.988132004425501,
1.633847493744756
],
[
3.819170200331386,
1.3293773348085005,
1.6338474936604097
],
[
0,
0,
0
],
[
3.763718478402531,
0.21177512694433295,
... | [
[
5.394050866312352,
0,
-2.2100137863817633
],
[
-0.9054717976115146,
5.317509339234001,
-2.2100137862130707
],
[
0,
0,
7.68772256
]
] | [
19,
19,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.353199 | 4.0317 | 0 | 88 | 88 | [
"K",
"O",
"Re"
] |
mp-19324 | mp-19324 | Ca2MgWO6 | # generated using pymatgen
data_Ca2MgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63732400
_cell_length_b 5.47486900
_cell_length_c 9.53096899
_cell_angle_alpha 55.11890557
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2MgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47486900
_cell_length_b 5.63732400
_cell_length_c 9.53096899
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.88109443
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.06582950576772002,
5.3508070076999985,
5.883667013490977
],
[
2.671591725424951,
2.5321450076999996,
5.852874528066274
],
[
2.803250736960393,
3.1051789923,
1.9828507559493582
],
[
5.409012956617623,
0.2865169923,
1.9520582705246547
],
[
-1.725... | [
[
5.474842462385345,
0,
0.01704638446619675
],
[
-3.451865396178277e-16,
5.637324,
3.451865396178277e-16
],
[
0,
0,
7.818678899549435
]
] | [
20,
20,
20,
20,
12,
12,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.995899 | 3.7298 | 0 | 14 | 14 | [
"Ca",
"Mg",
"O",
"W"
] |
mp-1247107 | mp-1247107 | Ca2MgN2 | # generated using pymatgen
data_Ca2MgN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36792861
_cell_length_b 8.23989600
_cell_length_c 6.23493615
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.27939143
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2MgN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23493615
_cell_length_b 8.23989600
_cell_length_c 6.36792861
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.27939143
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2373573313634525,
0.47687684075395903,
1.1042367028560003
],
[
4.198063443555967,
5.824682976809853,
5.224184702856
],
[
1.0805953685559675,
5.824682976809854,
7.1356592971440005
],
[
1.119889256363452,
0.47687684075395903,
3.015711297144
],
[
... | [
[
6.23493615,
0,
3.817797299492811e-16
],
[
-0.9169834500805809,
6.3015598175638114,
3.8992316947176775e-16
],
[
0,
0,
8.239896
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
12,
12,
12,
12,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.881223 | 1.3317 | 0.056386 | 14 | 14 | [
"Ca",
"Mg",
"N"
] |
mp-1238875 | mp-1238875 | TiCrAgS4 | # generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22848238
_cell_length_b 7.22848238
_cell_length_c 5.95886750
_cell_angle_alpha 66.67577668
_cell_angle_beta 66.67577668
_cell_angle_gamma 27.87473392
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.03134599
_cell_length_b 3.48212000
_cell_length_c 5.95886750
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.07573230
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.081489366606586,
4.249026571004914,
1.1589647784942643
],
[
0.7042231866347651,
1.2541032110868682,
2.8376963439957503
],
[
1.3975293558397326,
2.7442093512655346,
-1.5970802635145505
],
[
1.576963536305713,
5.324409751185918,
-0.8740428407773393
],
... | [
[
3.3796050068054115,
0,
-0.8387071479635654
],
[
-0.5855050804296783,
5.4404880032226774,
-2.3593168439481396
],
[
0,
0,
7.22848238
]
] | [
22,
24,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.103474 | 0.2834 | 0.00651 | 8 | 8 | [
"Ag",
"Cr",
"S",
"Ti"
] |
mp-1210079 | mp-1210079 | NaGdCu2F8 | # generated using pymatgen
data_NaGdCu2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49037989
_cell_length_b 6.49037989
_cell_length_c 6.49037989
_cell_angle_alpha 130.05115253
_cell_angle_beta 130.05115253
_cell_angle_gamma 73.32500229
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_NaGdCu2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48065400
_cell_length_b 5.48065400
_cell_length_c 10.41273201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9452054906699745,
2.4249395049209213,
-2.3140069470504194
],
[
0,
0,
0
],
[
3.456699168597065,
1.2124697524604606,
0.9311829980159883
],
[
0.4337118127428837,
3.637409257381382,
0.9311829978831723
],
[
1.1309628078460556,
4.630562631137785,... | [
[
4.968192846524156,
0,
-2.3140069469176034
],
[
-1.077781865184207,
4.8498790098418425,
-2.314006947183236
],
[
0,
0,
6.49037989
]
] | [
11,
64,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.905239 | 1.0352 | 0 | 97 | 97 | [
"Cu",
"F",
"Gd",
"Na"
] |
mp-10015 | mp-10015 | SiOs | # generated using pymatgen
data_SiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95928700
_cell_length_b 2.95928700
_cell_length_c 2.95928700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95928700
_cell_length_b 2.95928700
_cell_length_c 2.95928700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
1.4796435,
1.4796435,
1.4796435000000001
],
[
0,
0,
0
]
] | [
[
2.959287,
0,
1.8120406761541866e-16
],
[
-1.8120406761541866e-16,
2.959287,
1.8120406761541866e-16
],
[
0,
0,
2.959287
]
] | [
14,
76
] | [
1,
1,
1
] | -0.301334 | 0 | 0.074911 | 221 | 221 | [
"Si",
"Os"
] |
mp-685022 | mp-685022 | TePb | # generated using pymatgen
data_TePb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69110700
_cell_length_b 7.09451800
_cell_length_c 8.43870800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te... | # generated using pymatgen
data_TePb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69110700
_cell_length_b 7.09451800
_cell_length_c 8.43870800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te... | [
[
3.51833025,
0.8482702337060001,
1.6294976373840002
],
[
3.51833025,
2.698988766294,
5.8488516373840005
],
[
1.1727767499999997,
4.395529233706,
2.5898563626160005
],
[
1.1727767499999995,
6.246247766294,
6.8092103626160005
],
[
3.5183302499999995... | [
[
4.691107,
0,
2.872474586003871e-16
],
[
-4.3441393800966407e-16,
7.094518,
4.3441393800966407e-16
],
[
0,
0,
8.438708
]
] | [
52,
52,
52,
52,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.558951 | 0.7254 | 0.057795 | 62 | 62 | [
"Te",
"Pb"
] |
mp-1105669 | mp-1105669 | NdZn3 | # generated using pymatgen
data_NdZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53197500
_cell_length_b 6.71981900
_cell_length_c 10.34833700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53197500
_cell_length_b 6.71981900
_cell_length_c 10.34833700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1329937499999998,
1.8708446483330001,
6.834828228412
],
[
1.1329937499999998,
5.230754148333,
8.687677271588
],
[
3.39898125,
4.8489743516670005,
3.513508771588001
],
[
3.3989812500000003,
1.4890648516670002,
1.6606597284120006
],
[
1.132993749... | [
[
4.531975,
0,
2.775034338782913e-16
],
[
-4.114702414599784e-16,
6.719819,
4.114702414599784e-16
],
[
0,
0,
10.348337
]
] | [
60,
60,
60,
60,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.345959 | 0 | 0 | 62 | 62 | [
"Nd",
"Zn"
] |
mp-22605 | mp-22605 | Cr2CdSe4 | # generated using pymatgen
data_Cr2CdSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69225122
_cell_length_b 7.69225122
_cell_length_c 7.69225122
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr2CdSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.87848600
_cell_length_b 10.87848600
_cell_length_c 10.87848600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.661684968811842,
2.3552613077876723,
7.692251219999999
],
[
3.3308424844059203,
2.3552613077876723,
9.615314024999998
],
[
3.3308424844059203,
2.3552613077876723,
5.769188414999999
],
[
4.441123312541228,
5.495609718171237,
7.692251219999999
],
[
... | [
[
6.661684968811842,
0,
3.846125609999999
],
[
2.2205616562706134,
6.280696820767128,
3.8461256100000005
],
[
0,
0,
7.692251219999999
]
] | [
24,
24,
24,
24,
48,
48,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.832763 | 0 | 0 | 227 | 227 | [
"Cd",
"Cr",
"Se"
] |
mp-28327 | mp-28327 | LiGaBr3 | # generated using pymatgen
data_LiGaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62069200
_cell_length_b 6.69674800
_cell_length_c 8.15640039
_cell_angle_alpha 86.33738039
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiGaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69674800
_cell_length_b 10.62069200
_cell_length_c 8.15640039
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.66261961
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.26052049993312026,
4.069870501577737,
5.310346
],
[
3.348374,
3.0324287506990427e-17,
5.310346
],
[
-0.2605204999331203,
4.069870501577738,
2.497177407544431e-16
],
[
3.348374,
8.582062532789118e-18,
2.05028775072411e-16
],
[
5.991485380608668... | [
[
6.696748,
0,
4.10057550144822e-16
],
[
-0.5210409998662406,
8.139741003155477,
4.994354815088862e-16
],
[
0,
0,
10.620692
]
] | [
3,
3,
3,
3,
31,
31,
31,
31,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.419449 | 2.9371 | 0 | 11 | 11 | [
"Br",
"Ga",
"Li"
] |
mp-1186579 | mp-1186579 | PmEuZn2 | # generated using pymatgen
data_PmEuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20731394
_cell_length_b 5.20731394
_cell_length_c 5.20731394
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmEuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36425400
_cell_length_b 7.36425400
_cell_length_c 7.36425400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0064441050138915,
2.1258770139136436,
5.207313940000001
],
[
0,
0,
0
],
[
1.5032220525069475,
1.0629385069568222,
2.6036569700000016
],
[
4.5096661575208365,
3.1888155208704654,
7.810970909999999
]
] | [
[
4.5096661575208365,
0,
2.6036569699999994
],
[
1.5032220525069446,
4.251754027827287,
2.6036569699999994
],
[
0,
0,
5.20731394
]
] | [
61,
63,
30,
30
] | [
1,
1,
1
] | -0.276427 | 0 | 0 | 225 | 225 | [
"Eu",
"Pm",
"Zn"
] |
mp-1007974 | mp-1007974 | CrNi3 | # generated using pymatgen
data_CrNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54456500
_cell_length_b 3.54456500
_cell_length_c 3.54456500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54456500
_cell_length_b 3.54456500
_cell_length_c 3.54456500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
-1.0852100454049344e-16,
1.7722825,
1.7722825
],
[
1.7722825,
1.7722825,
2.1704200908098689e-16
],
[
1.7722825,
0,
1.7722825
]
] | [
[
3.544565,
0,
2.1704200908098689e-16
],
[
-2.1704200908098689e-16,
3.544565,
2.1704200908098689e-16
],
[
0,
0,
3.544565
]
] | [
24,
28,
28,
28
] | [
1,
1,
1
] | -0.005889 | 0 | 0.00795 | 221 | 221 | [
"Cr",
"Ni"
] |
mp-1025220 | mp-1025220 | SiAgPt5 | # generated using pymatgen
data_SiAgPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97376300
_cell_length_b 3.97376300
_cell_length_c 7.10369300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SiAgPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97376300
_cell_length_b 3.97376300
_cell_length_c 7.10369300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.5518465
],
[
1.9868814999999997,
1.9868815,
2.433228069260092e-16
],
[
-1.216614034630046e-16,
1.9868815,
2.1011232118470002
],
[
-1.216614034630046e-16,
1.9868815,
5.002569788153
],
[
1.9868815,
0,
2.1011232118470002
],
[
... | [
[
3.973763,
0,
2.433228069260092e-16
],
[
-2.433228069260092e-16,
3.973763,
2.433228069260092e-16
],
[
0,
0,
7.103693
]
] | [
14,
47,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.269072 | 0 | 0.05787 | 123 | 123 | [
"Si",
"Ag",
"Pt"
] |
mp-1206216 | mp-1206216 | ThCoSi2 | # generated using pymatgen
data_ThCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46242489
_cell_length_b 8.46242489
_cell_length_c 4.09120000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.77810362
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12628400
_cell_length_b 16.41415001
_cell_length_c 4.09120000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0228000000000002,
1.5695842831731566,
6.243727251575207
],
[
3.0684,
2.4321909440531506,
1.2127082272343128
],
[
1.0228000000000002,
0.7201954858686915,
2.864901381714281
],
[
3.0684,
3.2815797413576164,
4.59153409709524
],
[
1.0228,
0.1652... | [
[
4.0912,
0,
2.5051374923358255e-16
],
[
6.435345381817493e-16,
4.001775227226307,
-1.0059894111904792
],
[
0,
0,
8.46242489
]
] | [
90,
90,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.796152 | 0 | 0 | 63 | 63 | [
"Co",
"Si",
"Th"
] |
mp-15953 | mp-15953 | P2Rh | # generated using pymatgen
data_P2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84430700
_cell_length_b 5.79158600
_cell_length_c 5.89129053
_cell_angle_alpha 67.61398249
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2... | # generated using pymatgen
data_P2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79158600
_cell_length_b 5.84430700
_cell_length_c 5.89129053
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.38601751
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
4.496372893908987,
0.704577963306,
-1.0723165274566535
],
[
0.8587534090723976,
3.626731463306,
1.8122667377147426
],
[
0.8587534090723975,
5.139729036694,
4.757912002714742
],
[
4.496372893908987,
2.2175755366939995,
1.8733287375433467
],
[
3.56... | [
[
5.355126302981384,
0,
-2.2056950547419114
],
[
-3.578605930392235e-16,
5.844307,
3.578605930392235e-16
],
[
0,
0,
5.89129053
]
] | [
15,
15,
15,
15,
15,
15,
15,
15,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.640932 | 0.5422 | 0 | 14 | 14 | [
"P",
"Rh"
] |
mp-754743 | mp-754743 | Na2FeO2 | # generated using pymatgen
data_Na2FeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00652200
_cell_length_b 10.13243480
_cell_length_c 10.13224212
_cell_angle_alpha 65.82649315
_cell_angle_beta 81.46831886
_cell_angle_gamma 98.53177862
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2FeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00652200
_cell_length_b 10.59281700
_cell_length_c 8.50604000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4262619131815346,
4.700844187249782,
-0.6255004356691679
],
[
2.497508519310477,
0.2047254516069549,
6.515242397360812
],
[
-0.7727494765880706,
5.035255168925498,
4.9810266313595895
],
[
0.29852506930153333,
0.5391813942901824,
1.9895109319365192
],... | [
[
2.9732517746569647,
0,
-0.446036344912841
],
[
-2.1425024817586054,
8.992201502479645,
-4.14924453734798
],
[
0,
0,
10.13224212
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.524362 | 0.6485 | 0.067575 | 36 | 36 | [
"Fe",
"Na",
"O"
] |
mp-1216715 | mp-1216715 | TiNb3(AlC)2 | # generated using pymatgen
data_TiNb3(AlC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11810823
_cell_length_b 3.11810823
_cell_length_c 13.86074500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000478
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_TiNb3(AlC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11810823
_cell_length_b 3.11810823
_cell_length_c 13.86074500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-7.815269914452802e-16,
1.8002406693084858,
8.11116936655
],
[
1.559054002358845,
0.9001203346542428,
5.712137761205
],
[
1.559054002358845,
0.9001203346542428,
1.2403703485599993
],
[
-7.815269914452802e-16,
1.8002406693084858,
12.617990603299999
],
... | [
[
3.1181080047176915,
0,
8.832881093897805e-16
],
[
-1.5590540023588468,
2.7003610039627284,
1.9092906316322596e-16
],
[
0,
0,
13.860745
]
] | [
22,
41,
41,
41,
13,
13,
6,
6
] | [
1,
1,
1
] | -0.565538 | 0 | 0 | 156 | 156 | [
"Al",
"C",
"Nb",
"Ti"
] |
mp-654374 | mp-654374 | Ba2YTlCu2O7 | # generated using pymatgen
data_Ba2YTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87822800
_cell_length_b 3.87822800
_cell_length_c 12.81036100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba2YTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87822800
_cell_length_b 3.87822800
_cell_length_c 12.81036100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9391139999999998,
1.939114,
2.6495157241860006
],
[
1.9391139999999998,
1.939114,
10.160845275814001
],
[
1.9391139999999998,
1.939114,
6.4051805
],
[
0,
0,
0
],
[
0,
0,
4.801643561825
],
[
0,
0,
8.008717438175001
],
... | [
[
3.878228,
0,
2.3747297532818206e-16
],
[
-2.3747297532818206e-16,
3.878228,
2.3747297532818206e-16
],
[
0,
0,
12.810361
]
] | [
56,
56,
39,
81,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.216156 | 0 | 0 | 123 | 123 | [
"Ba",
"Cu",
"O",
"Tl",
"Y"
] |
mp-771973 | mp-771973 | BaLa2Cl8 | # generated using pymatgen
data_BaLa2Cl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82799836
_cell_length_b 7.82799836
_cell_length_c 5.51976671
_cell_angle_alpha 82.71973894
_cell_angle_beta 82.71973894
_cell_angle_gamma 111.29426507
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaLa2Cl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83449200
_cell_length_b 12.92524601
_cell_length_c 5.51976671
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.97766837
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.8105428394662737,
4.872736786374111,
0.2213467904797226
],
[
2.301499943527593,
2.292293955038726,
4.064370799781579
],
[
1.4055375319670234,
4.85371362975566,
5.146221837594261
],
[
1.045627193681101,
6.745382055919029,
2.... | [
[
5.4752672267200415,
0,
-0.6994807565827988
],
[
-1.3632244437261745,
7.165030741412836,
-2.842800013155897
],
[
0,
0,
7.827998359999999
]
] | [
56,
57,
57,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.85876 | 3.713 | 0.03602 | 12 | 12 | [
"Ba",
"Cl",
"La"
] |
mp-27984 | mp-27984 | PrClO | # generated using pymatgen
data_PrClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10760000
_cell_length_b 4.10760000
_cell_length_c 6.88123300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10760000
_cell_length_b 4.10760000
_cell_length_c 6.88123300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
2.0538,
0,
5.686127977491999
],
[
-1.2575897980444168e-16,
2.0538,
1.195105022508
],
[
-1.2575897980444168e-16,
2.0538,
4.317746626811
],
[
2.0538,
0,
2.5634863731890003
],
[
0,
0,
0
],
[
2.0538,
2.0538,
2.5151795960888337... | [
[
4.1076,
0,
2.5151795960888337e-16
],
[
-2.5151795960888337e-16,
4.1076,
2.5151795960888337e-16
],
[
0,
0,
6.881233
]
] | [
59,
59,
17,
17,
8,
8
] | [
1,
1,
1
] | -3.458328 | 4.7032 | 0 | 129 | 129 | [
"Pr",
"Cl",
"O"
] |
mp-556264 | mp-556264 | KRb2CrF6 | # generated using pymatgen
data_KRb2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36622377
_cell_length_b 6.36622377
_cell_length_c 6.36622377
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KRb2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00320000
_cell_length_b 9.00320000
_cell_length_c 9.00320000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6755410073308927,
2.59899997081291,
6.3662237699999995
],
[
5.51331151099634,
3.898499956219364,
9.549335655
],
[
1.8377705036654475,
1.2994999854064562,
3.1831118850000015
],
[
0,
0,
0
],
[
5.7559780793823405,
4.070091132292375,
6.3662... | [
[
5.513311510996342,
0,
3.1831118849999993
],
[
1.8377705036654457,
5.197999941625818,
3.1831118850000006
],
[
0,
0,
6.3662237699999995
]
] | [
19,
37,
37,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.108234 | 4.3889 | 0.000334 | 225 | 225 | [
"K",
"Rb",
"Cr",
"F"
] |
mp-9417 | mp-9417 | Sm(CuO2)2 | # generated using pymatgen
data_Sm(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35125532
_cell_length_b 6.35125532
_cell_length_c 6.35125532
_cell_angle_alpha 125.78840702
_cell_angle_beta 125.78840702
_cell_angle_gamma 80.23618627
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78770800
_cell_length_b 5.78770800
_cell_length_c 9.71383800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.526568813958723,
1.2430155438778276,
0.5385455223013862
],
[
3.6643970248658055,
3.1075388596945697,
-2.367809376370045
],
[
1.0883845198503033,
3.1075388596945697,
-1.0492683074318003
],
[
1.0883845198503033,
3.107538859694569... | [
[
5.152025010031003,
0,
-2.6370821378764893
],
[
-1.3497997742581163,
4.9720621755113115,
-2.637082137164987
],
[
0,
0,
6.35125532
]
] | [
62,
62,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.04706 | 0 | 0 | 88 | 88 | [
"Cu",
"O",
"Sm"
] |
mp-756035 | mp-756035 | LiTi4O8 | # generated using pymatgen
data_LiTi4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97441000
_cell_length_b 5.06662600
_cell_length_c 9.63663846
_cell_angle_alpha 88.88323504
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiTi4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06662600
_cell_length_b 2.97441000
_cell_length_c 9.63663846
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.11676496
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4872049999999999,
4.734060199675642,
4.3876828952306175
],
[
2.97441,
0.19511923073419796,
8.29726423129908
],
[
2.97441,
2.3558932384024107,
3.3894112723608956
],
[
1.4872049999999999,
2.6656737648339073,
6.156488681870505
],
[
1.4872049999999... | [
[
2.97441,
0,
1.8213008429259396e-16
],
[
-3.1018243596594977e-16,
5.0656636049171215,
-0.09874849717381798
],
[
0,
0,
9.63663846
]
] | [
3,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.317379 | 0 | 0.046717 | 6 | 6 | [
"Li",
"O",
"Ti"
] |
mp-1078612 | mp-1078612 | LaTe3 | # generated using pymatgen
data_LaTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.77174379
_cell_length_b 13.77174379
_cell_length_c 4.42965700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.44892198
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43952800
_cell_length_b 27.18334599
_cell_length_c 4.42965700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3222427500000014,
3.6360408502097425,
8.491829382007317
],
[
1.1074142500000002,
0.7454386298626337,
4.564340216428065
],
[
3.32224275,
0.32547382169769695,
1.992884718146536
],
[
1.1074142500000015,
4.056005658374679,
11.063284880288846
],
[
3... | [
[
4.429657,
0,
2.7123826331853333e-16
],
[
1.6774795192395823e-15,
4.381479480072376,
-0.7155741915646203
],
[
0,
0,
13.77174379
]
] | [
57,
57,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.399518 | 0 | 0 | 63 | 63 | [
"La",
"Te"
] |
mp-641526 | mp-641526 | Fe13Co3 | # generated using pymatgen
data_Fe13Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71347400
_cell_length_b 5.71347400
_cell_length_c 5.71245300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe13Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71347400
_cell_length_b 5.71347400
_cell_length_c 5.71245300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8562264999999996,
5.713474,
2.8567370000000003
],
[
4.286036348541001,
1.4298082954479998,
4.283665704552
],
[
1.4264166514589998,
4.283665704552,
1.429808295448
],
[
4.286036348541001,
4.283665704552,
1.4298082954480003
],
[
4.286036348541,
... | [
[
5.712453,
0,
3.4978686408648476e-16
],
[
-3.498493823055812e-16,
5.713474,
3.498493823055812e-16
],
[
0,
0,
5.713474
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27
] | [
1,
1,
1
] | -0.032184 | 0 | 0.00374 | 123 | 123 | [
"Fe",
"Co"
] |
mp-23179 | mp-23179 | NiBi3 | # generated using pymatgen
data_NiBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15882300
_cell_length_b 8.90949000
_cell_length_c 11.54692500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15882300
_cell_length_b 8.90949000
_cell_length_c 11.54692500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.03970575,
0.79376428308,
5.55432495735
],
[
3.1191172499999995,
8.11572571692,
5.992600042650001
],
[
1.0397057499999998,
5.24850928308,
0.21913754265000035
],
[
3.1191172499999995,
3.6609807169199997,
11.32778745735
],
[
3.11911725,
1.7971... | [
[
4.158823,
0,
2.5465446375851964e-16
],
[
-5.455489205267675e-16,
8.90949,
5.455489205267675e-16
],
[
0,
0,
11.546925
]
] | [
28,
28,
28,
28,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.024312 | 0 | 0 | 62 | 62 | [
"Ni",
"Bi"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.