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-865846 | mp-865846 | LuHfRu2 | # generated using pymatgen
data_LuHfRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64151397
_cell_length_b 4.64151397
_cell_length_c 4.64151397
_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_LuHfRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56409201
_cell_length_b 6.56409201
_cell_length_c 6.56409201
_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
],
[
2.6797793400269083,
1.8948901434166374,
4.641513969999999
],
[
4.019669010040363,
2.8423352151249563,
6.962270955
],
[
1.339889670013454,
0.9474450717083178,
2.320756984999999
]
] | [
[
4.019669010040363,
0,
2.3207569850000005
],
[
1.3398896700134542,
3.789780286833275,
2.320756985
],
[
0,
0,
4.641513969999999
]
] | [
71,
72,
44,
44
] | [
1,
1,
1
] | -0.667927 | 0 | 0 | 225 | 225 | [
"Lu",
"Hf",
"Ru"
] |
mp-1027641 | mp-1027641 | Mo3W(SeS3)2 | # generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22229223
_cell_length_b 3.22229223
_cell_length_c 36.38148500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000479
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22229223
_cell_length_b 3.22229223
_cell_length_c 36.38148500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.6111459983516911,
0.9301956656480465,
32.964717836225
],
[
1.6111459983516911,
0.9301956656480465,
19.294884188264998
],
[
6.208999241899223e-16,
1.860391331296093,
26.12961910482
],
[
6.208999241899223e-16,
1.860391331296093,
12.459021445675003
],
... | [
[
3.2222919967033814,
0,
9.12801032345139e-16
],
[
-1.6111459983516903,
2.790586996944139,
1.9730849326934433e-16
],
[
0,
0,
36.381485
]
] | [
42,
42,
42,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.108127 | 0.6233 | 0.050641 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1225361 | mp-1225361 | Dy2(B2Rh3)3 | # generated using pymatgen
data_Dy2(B2Rh3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61697745
_cell_length_b 5.61697745
_cell_length_c 8.57639000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999347
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Dy2(B2Rh3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61697745
_cell_length_b 5.61697745
_cell_length_c 8.57639000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
2.51478622858
],
[
0,
0,
6.06160377142
],
[
1.4174661281736703e-17,
3.2429633360950665,
8.57639
],
[
2.808489002200403,
1.6214816680475326,
8.576390000000002
],
[
1.4174661281736703e-17,
3.2429633360950665,
2.85565484913
],
[
... | [
[
5.6169780044008055,
0,
1.5911603685582943e-15
],
[
-2.8084890022004028,
4.864445004142599,
3.439406727512681e-16
],
[
0,
0,
8.57639
]
] | [
66,
66,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.635739 | 0 | 0 | 191 | 191 | [
"B",
"Dy",
"Rh"
] |
mp-979043 | mp-979043 | Tm2CoCu | # generated using pymatgen
data_Tm2CoCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74151301
_cell_length_b 4.74151301
_cell_length_c 4.74151301
_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_Tm2CoCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70551200
_cell_length_b 6.70551200
_cell_length_c 6.70551200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.106270719034421,
2.903571870816999,
7.1122695149999995
],
[
1.3687569063448068,
0.9678572902723328,
2.370756505
],
[
2.737513812689614,
1.9357145805446665,
4.741513009999999
],
[
0,
0,
0
]
] | [
[
4.10627071903442,
0,
2.3707565049999997
],
[
1.3687569063448077,
3.871429161089331,
2.3707565049999997
],
[
0,
0,
4.74151301
]
] | [
69,
69,
27,
29
] | [
1,
1,
1
] | -0.247941 | 0 | 0.017468 | 225 | 225 | [
"Co",
"Cu",
"Tm"
] |
mp-756297 | mp-756297 | ZnIn2O4 | # generated using pymatgen
data_ZnIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40296504
_cell_length_b 6.40296504
_cell_length_c 6.40296504
_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_ZnIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05516000
_cell_length_b 9.05516000
_cell_length_c 9.05516000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8483767947278817,
1.3069997657399424,
3.201482520000001
],
[
3.696753589455762,
2.6139995314798816,
6.402965039999999
],
[
5.545130384183644,
1.9604996486099109,
9.604447559999997
],
[
6.469318781547583,
4.574499180089791,
11.205188819999996
],
[
... | [
[
5.5451303841836435,
0,
3.2014825199999986
],
[
1.8483767947278802,
5.227999062959761,
3.2014825199999986
],
[
0,
0,
6.402965039999999
]
] | [
30,
30,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.908589 | 1.187 | 0.029569 | 227 | 227 | [
"Zn",
"In",
"O"
] |
mp-18922 | mp-18922 | Mn5O8 | # generated using pymatgen
data_Mn5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98537477
_cell_length_b 5.98537477
_cell_length_c 4.94467995
_cell_angle_alpha 73.11347227
_cell_angle_beta 73.11347227
_cell_angle_gamma 58.13726698
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mn5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.46289401
_cell_length_b 5.81607200
_cell_length_c 4.94467995
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.41081729
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4868938629611494,
3.611459503535854,
-0.3366001298941762
],
[
1.3867693389266644,
1.399111864138424,
2.059879015386189
],
[
2.3657374023999136,
0,
-0.7181584051371329
],
[
4.096086030218473,
3.711375307178647,
-3.529396802570852
],
[
-0.2224228... | [
[
4.731474804799827,
0,
-1.4363168102742658
],
[
-0.8578116029120136,
5.010571367674278,
-2.8257790742337225
],
[
0,
0,
5.98537477
]
] | [
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.956561 | 0.629 | 0.009338 | 12 | 12 | [
"Mn",
"O"
] |
mp-1222911 | mp-1222911 | LaCeAl2O6 | # generated using pymatgen
data_LaCeAl2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79529700
_cell_length_b 3.79529700
_cell_length_c 7.60617700
_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_LaCeAl2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79529700
_cell_length_b 3.79529700
_cell_length_c 7.60617700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8976484999999998,
1.8976485,
3.8030885000000003
],
[
1.8976484999999998,
1.8976485,
2.323949161431776e-16
],
[
0,
0,
5.712626842027
],
[
0,
0,
1.8935501579729999
],
[
0,
0,
0
],
[
0,
0,
3.8030885
],
[
-1.16197458... | [
[
3.795297,
0,
2.323949161431776e-16
],
[
-2.323949161431776e-16,
3.795297,
2.323949161431776e-16
],
[
0,
0,
7.606177
]
] | [
57,
58,
13,
13,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.659208 | 0 | 0.012444 | 123 | 123 | [
"Al",
"Ce",
"La",
"O"
] |
mp-1188086 | mp-1188086 | Ho5Ir3 | # generated using pymatgen
data_Ho5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18842600
_cell_length_b 8.28165199
_cell_length_c 8.28060916
_cell_angle_alpha 120.00416711
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28060909
_cell_length_b 8.28060909
_cell_length_c 6.18842600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0942068115739993,
4.781213218846082,
0.0006953539341066484
],
[
3.0942068115740002,
2.3906066094230405,
4.140652256967052
],
[
6.188419811574,
2.3906066094230405,
4.140652256967052
],
[
6.188419811574,
4.781213218846082,
0.0006953539341061731
],
[
... | [
[
6.188426,
0,
3.7893180463301293e-16
],
[
-4.391473098375651e-16,
7.171819828269123,
-4.13926154909884
],
[
0,
0,
8.28060916
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.799082 | 0 | 0.037872 | 193 | 193 | [
"Ho",
"Ir"
] |
mp-978521 | mp-978521 | SmZn2Cd | # generated using pymatgen
data_SmZn2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88207028
_cell_length_b 4.88207028
_cell_length_c 4.88207028
_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_SmZn2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90429000
_cell_length_b 6.90429000
_cell_length_c 6.90429000
_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
],
[
4.227996885541006,
2.9896452686016484,
7.323105419999999
],
[
1.4093322951803355,
0.9965484228672166,
2.44103514
],
[
2.8186645903606706,
1.9930968457344322,
4.882070279999999
]
] | [
[
4.227996885541006,
0,
2.44103514
],
[
1.4093322951803355,
3.9861936914688645,
2.44103514
],
[
0,
0,
4.882070279999999
]
] | [
62,
30,
30,
48
] | [
1,
1,
1
] | -0.330872 | 0 | 0.006296 | 225 | 225 | [
"Cd",
"Sm",
"Zn"
] |
mp-18795 | mp-18795 | Mn3TeO6 | # generated using pymatgen
data_Mn3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32829101
_cell_length_b 6.32328295
_cell_length_c 6.32047780
_cell_angle_alpha 90.53028354
_cell_angle_beta 90.51476612
_cell_angle_gamma 90.63944787
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98995773
_cell_length_b 8.98995773
_cell_length_c 10.84564282
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.9742734789809395,
2.7680144152113293,
1.5076596411013332
],
[
4.7301236034411716,
0.323616592723956,
3.5118175336084674
],
[
3.506174455901075,
4.729080133314858,
0.23673781653129375
],
[
1.5344310302028252,
6.000140193131747,
2.6898978659851562
],
... | [
[
6.32022271105391,
0,
-0.056784707194868764
],
[
-0.05915877305391476,
6.322612393012567,
-0.07056934926280548
],
[
0,
0,
6.32829101
]
] | [
25,
25,
25,
25,
25,
25,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.920253 | 1.1017 | 0 | 148 | 148 | [
"Mn",
"O",
"Te"
] |
mp-861978 | mp-861978 | Hf2ReIr | # generated using pymatgen
data_Hf2ReIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62748921
_cell_length_b 4.62748921
_cell_length_c 4.62748921
_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_Hf2ReIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54425800
_cell_length_b 6.54425800
_cell_length_c 6.54425800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3358410705327946,
0.9445822795612361,
2.3137446050000015
],
[
4.007523211598384,
2.833746838683709,
6.941233815000001
],
[
0,
0,
0
],
[
2.671682141065589,
1.889164559122473,
4.627489210000001
]
] | [
[
4.007523211598383,
0,
2.3137446050000006
],
[
1.3358410705327946,
3.7783291182449443,
2.3137446050000006
],
[
0,
0,
4.62748921
]
] | [
72,
72,
75,
77
] | [
1,
1,
1
] | -0.748597 | 0 | 0 | 225 | 225 | [
"Hf",
"Re",
"Ir"
] |
mp-558500 | mp-558500 | K2Ag2GeS4 | # generated using pymatgen
data_K2Ag2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.65172276
_cell_length_b 11.13340135
_cell_length_c 7.53179542
_cell_angle_alpha 82.93945297
_cell_angle_beta 60.84650873
_cell_angle_gamma 36.21403830
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2Ag2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42097800
_cell_length_b 13.62654800
_cell_length_c 21.32091800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.9237956899085509,
0,
4.74541962320643
],
[
4.224421776554061,
0,
8.239570359593342
],
[
1.9237956886415106,
3.4066370009819744,
10.312120303573685
],
[
4.224421775287019,
3.4066370009819757,
2.6728696822011804
],
[
5.688539838098025,
3.4066... | [
[
6.14821746646261,
0,
1.8515886250403473
],
[
3.074108730697223,
6.8132740019639515,
0.9257943154952692
],
[
0,
0,
11.13340135775942
]
] | [
19,
19,
19,
19,
47,
47,
47,
47,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.893818 | 1.6796 | 0 | 70 | 70 | [
"Ag",
"Ge",
"K",
"S"
] |
mp-862762 | mp-862762 | Pr3Co | # generated using pymatgen
data_Pr3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54024600
_cell_length_b 7.17678000
_cell_length_c 10.08341000
_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_Pr3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54024600
_cell_length_b 7.17678000
_cell_length_c 10.08341000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.24013958549,
6.83901920286,
7.562557500000001
],
[
4.41538547706,
4.81160755998,
0.7167791998500006
],
[
4.41538547706,
4.81160755998,
4.324925800150001
],
[
5.39498352294,
1.2232175599800001,
0.7167791998500004
],
[
5.39498352294,
1.223217... | [
[
6.540246,
0,
4.00474566476814e-16
],
[
-4.394510327592371e-16,
7.17678,
4.394510327592371e-16
],
[
0,
0,
10.08341
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.045013 | 0 | 0 | 62 | 62 | [
"Co",
"Pr"
] |
mp-1868 | mp-1868 | VS | # generated using pymatgen
data_VS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20809400
_cell_length_b 5.79284800
_cell_length_c 5.84974400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS
_... | # generated using pymatgen
data_VS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20809400
_cell_length_b 5.79284800
_cell_length_c 5.84974400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS
_... | [
[
0.8020234999999997,
4.647347065088,
5.789468237824001
],
[
0.8020234999999998,
4.041924934912,
2.8645962378240006
],
[
2.4060705000000002,
1.750923065088,
2.985147762176
],
[
2.4060705000000002,
1.145500934912,
0.060275762176000225
],
[
2.4060705... | [
[
3.208094,
0,
1.9643910242319146e-16
],
[
-3.5470963805735736e-16,
5.792848,
3.5470963805735736e-16
],
[
0,
0,
5.849744
]
] | [
23,
23,
23,
23,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.14598 | 0 | 0.062815 | 62 | 62 | [
"V",
"S"
] |
mp-557873 | mp-557873 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93388067
_cell_length_b 7.18389734
_cell_length_c 7.00450095
_cell_angle_alpha 122.92115518
_cell_angle_beta 83.64618444
_cell_angle_gamma 109.08100450
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93388067
_cell_length_b 6.78052799
_cell_length_c 7.18389734
_cell_angle_alpha 60.12874985
_cell_angle_beta 70.91899550
_cell_angle_gamma 76.58347006
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
-0.60462729161913,
3.299116744514649,
1.8410096816856383
],
[
4.606714536771274,
0.23326245463707485,
1.044411849793603
],
[
1.7180155478305545,
4.934799357529203,
2.218517707615484
],
[
0.4973122816987359,
4.969767299289861,
-0.32671159670239297
],
... | [
[
4.903574052030489,
0,
-0.5460219611452796
],
[
-1.9282086951766524,
5.713715973963851,
-3.100164644252946
],
[
0,
0,
7.00450095
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.20731 | 5.6607 | 0.059869 | 1 | 1 | [
"O",
"Si"
] |
mp-1220631 | mp-1220631 | Nb3S4 | # generated using pymatgen
data_Nb3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31109219
_cell_length_b 3.31109219
_cell_length_c 13.10691500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000370
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31109219
_cell_length_b 3.31109219
_cell_length_c 13.10691500
_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,
9.89189360582
],
[
0,
0,
3.2150213941799994
],
[
0,
0,
6.5534575
],
[
1.6555460024127888,
0.9558300014225005,
8.239976680710003
],
[
-2.323226800591251e-16,
1.911660002845001,
4.866938319290002
],
[
-2.323226800591251e-16,
... | [
[
3.311092004825577,
0,
9.37956027351527e-16
],
[
-1.6555460024127888,
2.8674900042675007,
2.02745922608265e-16
],
[
0,
0,
13.106915
]
] | [
41,
41,
41,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.328176 | 0 | 0.059226 | 164 | 164 | [
"Nb",
"S"
] |
mp-862848 | mp-862848 | Pa3Al | # generated using pymatgen
data_Pa3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53027375
_cell_length_b 5.53027375
_cell_length_c 5.53027375
_cell_angle_alpha 131.87152094
_cell_angle_beta 131.87152094
_cell_angle_gamma 70.43202144
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pa3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51005600
_cell_length_b 4.51005600
_cell_length_c 9.03628800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
2.8832469454171177,
1.0088401089189096,
0.9261135250231591
],
[
0.4135771108417559,
3.026520326756729,
0.9261135253666088
],
[
1.6484120281294365,
2.0176802178378193,
-1.839023349805116
],
[
0,
0,
0
]
] | [
[
4.1180818627047975,
0,
-1.8390233501485658
],
[
-0.8212578064459246,
4.0353604356756385,
-1.8390233494616663
],
[
0,
0,
5.53027375
]
] | [
91,
91,
91,
13
] | [
1,
1,
1
] | -0.101092 | 0 | 0 | 139 | 139 | [
"Al",
"Pa"
] |
mp-1105042 | mp-1105042 | Dy5(CoB3)2 | # generated using pymatgen
data_Dy5(CoB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39013042
_cell_length_b 5.39013042
_cell_length_c 8.39797955
_cell_angle_alpha 71.28153297
_cell_angle_beta 71.28153297
_cell_angle_gamma 59.99999479
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy5(CoB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39013021
_cell_length_b 5.39013021
_cell_length_c 23.40030001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
5.517787472457524,
3.429880095001395,
8.909624561940126
],
[
1.8466957091771716,
1.147913885057672,
2.9479376439967004
],
[
4.2942816945934625,
2.6693437143303025,
4.122512377349356
],
[
3.070201487041233,
1.9084502657287652,
... | [
[
5.105029667523457,
0,
1.7297913279684125
],
[
2.259453514111239,
4.577793980059067,
1.7297913279684125
],
[
0,
0,
8.39797955
]
] | [
66,
66,
66,
66,
66,
27,
27,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.532359 | 0 | 0 | 166 | 166 | [
"B",
"Co",
"Dy"
] |
mp-20222 | mp-20222 | Sr2NbInO6 | # generated using pymatgen
data_Sr2NbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85139400
_cell_length_b 5.79715100
_cell_length_c 10.05942299
_cell_angle_alpha 54.73701641
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2NbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79715100
_cell_length_b 5.85139400
_cell_length_c 10.05942299
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26298359
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.856404708273518,
0.199257519882,
6.149951712439711
],
[
0.04216844219298654,
3.124954519882,
6.1668081714965215
],
[
5.7549778587400215,
2.726439480118,
2.0394442724355195
],
[
2.94074159265949,
5.652136480118,
2.05630073149233
],
[
2.898573150... | [
[
5.79714630093301,
0,
-0.007381218038171914
],
[
-3.5829454663250137e-16,
5.851394,
3.5829454663250137e-16
],
[
0,
0,
8.213633661970212
]
] | [
38,
38,
38,
38,
41,
41,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.983587 | 3.41 | 0 | 14 | 14 | [
"In",
"Nb",
"O",
"Sr"
] |
mp-1218763 | mp-1218763 | Sr2MnSbO6 | # generated using pymatgen
data_Sr2MnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77457662
_cell_length_b 5.77457662
_cell_length_c 5.77457662
_cell_angle_alpha 122.80141970
_cell_angle_beta 122.80141970
_cell_angle_gamma 85.21263594
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2MnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52836000
_cell_length_b 5.52836000
_cell_length_c 8.50043599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.1313758882416624,
3.4758386530644083,
0.24096752734371618
],
[
3.27968445875758,
1.1586128843548025,
0.24096752709073688
],
[
1.7055301734996215,
2.317225768709605,
-2.6463207827827735
],
[
0,
0,
0
],
[
0.7964962352657112,
1.082162971793535... | [
[
4.8538387440155395,
0,
-2.646320783035753
],
[
-1.4427783970162966,
4.634451537419211,
-2.6463207825297945
],
[
0,
0,
5.77457662
]
] | [
38,
38,
25,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.587777 | 0.9533 | 0 | 87 | 87 | [
"Mn",
"O",
"Sb",
"Sr"
] |
mp-753878 | mp-753878 | LiMnOF2 | # generated using pymatgen
data_LiMnOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68815909
_cell_length_b 9.95505264
_cell_length_c 6.85028856
_cell_angle_alpha 90.30528181
_cell_angle_beta 90.00082647
_cell_angle_gamma 89.99961494
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68815909
_cell_length_b 6.85028856
_cell_length_c 9.95505264
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.765965103327925,
3.7969103453789934,
2.130726252263185
],
[
2.7659259287403475,
0.36782102301575165,
2.8191016631468635
],
[
0.9221309015431517,
6.482644306282557,
7.099385359888198
],
[
0.9221175449563119,
3.053493332197421,
7.787890515123834
],
[... | [
[
3.6881590899167103,
0,
0.00002478651222342768
],
[
-0.00009856753141999115,
6.850191321645443,
-0.0364993480046947
],
[
0,
0,
9.95505264
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.631461 | 0.6405 | 0.067164 | 62 | 62 | [
"F",
"Li",
"Mn",
"O"
] |
mp-1106135 | mp-1106135 | Ho3Al2 | # generated using pymatgen
data_Ho3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20221600
_cell_length_b 8.20221600
_cell_length_c 7.57874200
_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_Ho3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20221600
_cell_length_b 8.20221600
_cell_length_c 7.57874200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8946854999999996,
8.202216,
4.101108000000001
],
[
5.6840565000000005,
4.101108,
5.991685192027656e-16
],
[
1.8946854999999998,
4.101108,
3.671364659061753e-16
],
[
5.6840565,
8.202216,
4.101108000000001
],
[
3.789371,
1.2300453224399999,
... | [
[
7.578742,
0,
4.640641065931805e-16
],
[
-5.022408785157604e-16,
8.202216,
5.022408785157604e-16
],
[
0,
0,
8.202216
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.323556 | 0 | 0.016993 | 136 | 136 | [
"Al",
"Ho"
] |
mp-1183040 | mp-1183040 | ZrSe | # generated using pymatgen
data_ZrSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56814680
_cell_length_b 3.56814680
_cell_length_c 3.67981800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001477
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56814680
_cell_length_b 3.56814680
_cell_length_c 3.67981800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
1.7840730017083253,
1.030035334395308,
3.679818000000001
],
[
-7.990904171387129e-18,
2.060070668790616,
1.8399090000000005
]
] | [
[
3.56814600341665,
0,
1.0107734987422106e-15
],
[
-1.7840730017083255,
3.090106003185924,
2.1848597787539355e-16
],
[
0,
0,
3.679818
]
] | [
40,
34
] | [
1,
1,
1
] | -1.582322 | 0 | 0 | 187 | 187 | [
"Se",
"Zr"
] |
mp-30765 | mp-30765 | LiPt7 | # generated using pymatgen
data_LiPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56399840
_cell_length_b 5.56399840
_cell_length_c 5.56399840
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86868200
_cell_length_b 7.86868200
_cell_length_c 7.86868200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
3.2123759740106466,
2.2714928349436687,
5.563998399999998
],
[
0,
0,
0
],
[
4.015469967513308,
4.542985669887338,
9.736997199999998
],
[
4.015469967513308,
4.542985669887338,
6.954997999999998
],
[
0.8030939935026612,
2.271492834943669,
6... | [
[
4.818563961015971,
0,
2.7819991999999996
],
[
1.6061879870053224,
4.542985669887338,
2.781999199999999
],
[
0,
0,
5.563998399999999
]
] | [
3,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.22167 | 0 | 0 | 225 | 225 | [
"Li",
"Pt"
] |
mp-1274023 | mp-1274023 | La2ZnFeO6 | # generated using pymatgen
data_La2ZnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53722294
_cell_length_b 5.53806470
_cell_length_c 5.53921521
_cell_angle_alpha 61.31362289
_cell_angle_beta 61.33205804
_cell_angle_gamma 61.33856436
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2ZnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64932637
_cell_length_b 5.64932637
_cell_length_c 13.42792818
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.828933868858802,
3.4504962564819697,
8.147862703490784
],
[
1.6033787053848476,
1.1458280164843317,
2.7060957212712697
],
[
3.21615707405844,
2.2981644346475854,
5.426977771950291
],
[
0,
0,
0
],
[
2.7427324513317033,
3.492589436266975,
... | [
[
4.858440916863832,
0,
2.656386595472424
],
[
1.5738732312530483,
4.596328869295171,
2.6583537384281573
],
[
0,
0,
5.53921521
]
] | [
57,
57,
30,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.738184 | 0 | 0.014995 | 148 | 148 | [
"Fe",
"La",
"O",
"Zn"
] |
mp-722860 | mp-722860 | Na2MgH4(SO4)2 | # generated using pymatgen
data_Na2MgH4(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24302100
_cell_length_b 5.98448298
_cell_length_c 7.58842705
_cell_angle_alpha 100.21999507
_cell_angle_beta 109.38159360
_cell_angle_gamma 106.88703913
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Na2MgH4(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24302100
_cell_length_b 5.98448298
_cell_length_c 7.58842705
_cell_angle_alpha 100.21999507
_cell_angle_beta 109.38159360
_cell_angle_gamma 106.88703913
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
1.6259828925742053,
0.004943658453411001,
4.5002758900545
],
[
1.1035293305482903,
5.45163300094063,
0.286396153787037
],
[
1.3647561115612477,
2.7282883296970204,
2.3933360219207684
],
[
0.8203175353827267,
1.3214573656420707,
0.08131089679856834
],
... | [
[
4.94589541787779,
0,
-1.7399389994641985
],
[
-2.216383194755295,
5.456576659394041,
-1.0618160066942648
],
[
0,
0,
7.58842705
]
] | [
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12,
1,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.921342 | 5.1187 | 0.028958 | 2 | 2 | [
"H",
"Mg",
"Na",
"O",
"S"
] |
mp-977378 | mp-977378 | ErCdAg2 | # generated using pymatgen
data_ErCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93298338
_cell_length_b 4.93298338
_cell_length_c 4.93298338
_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_ErCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97629200
_cell_length_b 6.97629200
_cell_length_c 6.97629200
_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
],
[
2.84805928235095,
2.0138820317716486,
4.93298338
],
[
1.4240296411754745,
1.0069410158858234,
2.4664916899999993
],
[
4.272088923526424,
3.0208230476574727,
7.399475069999999
]
] | [
[
4.272088923526425,
0,
2.46649169
],
[
1.424029641175474,
4.027764063543297,
2.4664916900000002
],
[
0,
0,
4.93298338
]
] | [
68,
48,
47,
47
] | [
1,
1,
1
] | -0.28336 | 0 | 0 | 225 | 225 | [
"Ag",
"Cd",
"Er"
] |
mp-1104659 | mp-1104659 | Dy2MnNiO6 | # generated using pymatgen
data_Dy2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58809500
_cell_length_b 5.26376100
_cell_length_c 9.17388064
_cell_angle_alpha 55.41121154
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26376100
_cell_length_b 5.58809500
_cell_length_c 9.17388064
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.58878846
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.09852437886498534,
0.40405279706999997,
1.8937157853107947
],
[
2.7303327682491427,
2.38999470293,
5.689488754409727
],
[
5.16509239990333,
5.18404220293,
5.69783015288707
],
[
2.533284010519173,
3.19810029707,
1.9020571837881377
],
[
2.6318083... | [
[
5.263616778768315,
0,
0.03896500211301287
],
[
-3.421721327540664e-16,
5.588095,
3.421721327540664e-16
],
[
0,
0,
7.552580936084851
]
] | [
66,
66,
66,
66,
25,
25,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.85734 | 0.5673 | 0 | 14 | 14 | [
"Dy",
"Mn",
"Ni",
"O"
] |
mp-1188447 | mp-1188447 | Ca2HoTaO6 | # generated using pymatgen
data_Ca2HoTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64517474
_cell_length_b 5.81149500
_cell_length_c 8.11318376
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.60315931
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2HoTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64517474
_cell_length_b 5.81149500
_cell_length_c 9.85176690
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.56268633
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.764183831304688,
0.29783911874999996,
2.011873274045163
],
[
5.58670349910344,
2.6079083812499997,
6.08801473646359
],
[
2.8808555042928163,
5.51365588125,
6.140409650791692
],
[
0.058335836494064416,
3.20358661875,
2.0642681883732643
],
[
2.82... | [
[
5.645039335597505,
0,
0.03909916483685413
],
[
-3.558514375005424e-16,
5.811495,
3.558514375005424e-16
],
[
0,
0,
8.11318376
]
] | [
20,
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67,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.618047 | 4.0571 | 0.005196 | 14 | 14 | [
"Ca",
"Ho",
"O",
"Ta"
] |
mp-568866 | mp-568866 | Na6ZnSn2 | # generated using pymatgen
data_Na6ZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76296271
_cell_length_b 5.76296271
_cell_length_c 9.41209385
_cell_angle_alpha 83.08064693
_cell_angle_beta 83.08064693
_cell_angle_gamma 57.00201053
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na6ZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12908400
_cell_length_b 5.49987400
_cell_length_c 9.41209385
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.87924638
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.1674017031863475e-15,
4.718474040900642,
1.9387607856574631
],
[
5.165891684857549e-16,
1.7411158575458756,
5.320508060362549
],
[
7.663023656614852e-16,
2.938930042363239,
8.344931371996072
],
[
2.749937000871041,
3.275612731426342,
3.3973092217772383... | [
[
5.499874001742079,
0,
3.3677015459735905e-16
],
[
-2.749937000871038,
5.016728588972217,
-0.6942765678602131
],
[
0,
0,
9.41209385
]
] | [
11,
11,
11,
11,
11,
11,
30,
50,
50
] | [
1,
1,
1
] | -0.159727 | 0 | 0 | 12 | 12 | [
"Na",
"Zn",
"Sn"
] |
mp-541014 | mp-541014 | Cs3Sb2I9 | # generated using pymatgen
data_Cs3Sb2I9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68717591
_cell_length_b 8.68717591
_cell_length_c 10.60346000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999932
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs3Sb2I9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68717591
_cell_length_b 8.68717591
_cell_length_c 10.60346000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.7509262188542542e-15,
5.0155433329525545,
3.453589335840001
],
[
4.343587999644252,
2.507771666476277,
7.149870664160002
],
[
1.7509262188542542e-15,
5.0155433329525545,
8.645700766360001
],
[
4.343587999644252,
2.5077716664762... | [
[
8.6871759992885,
0,
2.460876676734148e-15
],
[
-4.343587999644248,
7.52331499942883,
5.319361085905748e-16
],
[
0,
0,
10.60346
]
] | [
55,
55,
55,
51,
51,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.147193 | 1.5446 | 0.004884 | 164 | 164 | [
"Cs",
"Sb",
"I"
] |
mp-862951 | mp-862951 | PmPbAu2 | # generated using pymatgen
data_PmPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16997446
_cell_length_b 5.16997446
_cell_length_c 5.16997446
_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_PmPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31144800
_cell_length_b 7.31144800
_cell_length_c 7.31144800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9848861461844898,
2.1106332350368326,
5.169974459999999
],
[
0,
0,
0
],
[
4.477329219276735,
3.16594985255525,
7.75496169
],
[
1.492443073092245,
1.055316617518417,
2.5849872300000007
]
] | [
[
4.477329219276735,
0,
2.5849872300000003
],
[
1.492443073092245,
4.221266470073666,
2.5849872300000003
],
[
0,
0,
5.169974459999999
]
] | [
61,
82,
79,
79
] | [
1,
1,
1
] | -0.612215 | 0 | 0 | 225 | 225 | [
"Au",
"Pb",
"Pm"
] |
mp-1105435 | mp-1105435 | CaFe5As3 | # generated using pymatgen
data_CaFe5As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81437000
_cell_length_b 7.27195400
_cell_length_c 9.46797695
_cell_angle_alpha 78.86853812
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaFe5As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27195400
_cell_length_b 3.81437000
_cell_length_c 9.46797695
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.13146188
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8607774999999993,
4.965197757129202,
1.6869736204924977
],
[
0.9535924999999998,
2.1699475154385888,
6.377074229634748
],
[
2.8607774999999998,
2.7272808478241317,
8.91924077977839
],
[
0.9535924999999997,
4.407864424743659,
-0.8551929296511416
],
... | [
[
3.81437,
0,
2.335628005631845e-16
],
[
-4.3690164097507567e-16,
7.13514527256779,
-1.4039290998727543
],
[
0,
0,
9.46797695
]
] | [
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.292072 | 0 | 0.050171 | 11 | 11 | [
"As",
"Ca",
"Fe"
] |
mp-7688 | mp-7688 | Li2CdGeO4 | # generated using pymatgen
data_Li2CdGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24070000
_cell_length_b 5.57503700
_cell_length_c 6.70555500
_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_Li2CdGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24070000
_cell_length_b 5.57503700
_cell_length_c 6.70555500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.1768420705,
1.841317645323,
1.6790039164500006
],
[
2.5564920704999996,
3.733719354677,
5.03178141645
],
[
5.1768420705,
1.841317645323,
5.026551083550001
],
[
2.5564920704999996,
3.733719354677,
1.6737735835500005
],
[
2.5722194112,
0.9798... | [
[
5.2407,
0,
3.2090032401457674e-16
],
[
-3.413725608589031e-16,
5.575037,
3.413725608589031e-16
],
[
0,
0,
6.705555
]
] | [
3,
3,
3,
3,
48,
48,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.11809 | 2.4924 | 0 | 31 | 31 | [
"Cd",
"Ge",
"Li",
"O"
] |
mp-1025557 | mp-1025557 | CoMoP2 | # generated using pymatgen
data_CoMoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30855193
_cell_length_b 3.30855193
_cell_length_c 11.15756100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999858
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoMoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30855193
_cell_length_b 3.30855193
_cell_length_c 11.15756100
_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
],
[
0,
0,
5.5787805
],
[
0,
0,
8.368170749999999
],
[
0,
0,
2.789390250000001
],
[
1.6542760005062083,
0.9550966668735047,
9.94317206076
],
[
-9.366045717149022e-16,
1.9101933337470096,
1.2143889392400022
],
[... | [
[
3.3085520010124174,
0,
9.372365028313455e-16
],
[
-1.6542760005062103,
2.865290000620514,
2.0259037654436494e-16
],
[
0,
0,
11.157561
]
] | [
27,
27,
42,
42,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.62714 | 0 | 0 | 194 | 194 | [
"Co",
"Mo",
"P"
] |
mp-759510 | mp-759510 | Li3Co2(SiO4)2 | # generated using pymatgen
data_Li3Co2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22969095
_cell_length_b 5.23094021
_cell_length_c 6.41702061
_cell_angle_alpha 89.83289922
_cell_angle_beta 89.87707029
_cell_angle_gamma 88.58526747
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li3Co2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48753698
_cell_length_b 7.30490217
_cell_length_c 6.41702061
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.20260067
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.353796110072928,
4.231480271232044,
4.850552137598712
],
[
3.6231896249035858,
1.6491406075718622,
3.2205970506339825
],
[
1.0222366216621634,
0.9788353686740285,
1.591509089112916
],
[
4.409055308132047,
4.27669300855484,
1.5825987737538139
],
[
... | [
[
5.2296789131094386,
0,
0.011220440739369493
],
[
0.12911546052487197,
5.229324233494826,
0.015255799947535058
],
[
0,
0,
6.41702061
]
] | [
3,
3,
3,
27,
27,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.403444 | 0 | 0.058122 | 5 | 5 | [
"Co",
"Li",
"O",
"Si"
] |
mp-1101765 | mp-1101765 | BiRhSe | # generated using pymatgen
data_BiRhSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38227500
_cell_length_b 6.38227500
_cell_length_c 6.38227500
_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_BiRhSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38227500
_cell_length_b 6.38227500
_cell_length_c 6.38227500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8305701216749998,
4.021707621675,
5.551704878325
],
[
4.021707621675,
5.551704878325,
0.8305701216750005
],
[
5.551704878325,
0.830570121675,
4.021707621675
],
[
2.360567378325,
2.360567378325,
2.3605673783250003
],
[
3.0986902466249995,
6.... | [
[
6.382275,
0,
3.9080163250140867e-16
],
[
-3.9080163250140867e-16,
6.382275,
3.9080163250140867e-16
],
[
0,
0,
6.382275
]
] | [
83,
83,
83,
83,
45,
45,
45,
45,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.556964 | 0.3186 | 0 | 198 | 198 | [
"Bi",
"Rh",
"Se"
] |
mp-2617 | mp-2617 | B2Pd5 | # generated using pymatgen
data_B2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95358872
_cell_length_b 6.95358872
_cell_length_c 5.53172559
_cell_angle_alpha 83.39269696
_cell_angle_beta 83.39269696
_cell_angle_gamma 42.25211722
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_B2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.97247199
_cell_length_b 5.01244000
_cell_length_c 5.53172559
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.08573760
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7871023969966922,
3.17542148738,
0.47621247788879106
],
[
0.6336916780252911,
5.058795516281472,
4.444710452532677
],
[
2.6425120347904656,
2.314056515060981,
4.034285990078107
],
[
3.795922753761867,
0.43068248615950966,
0.0657880154342202
],
[
... | [
[
4.675552445370976,
0,
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],
[
-0.24593801358381817,
5.489478002440981,
-0.6365011840145081
],
[
0,
0,
6.95358872
]
] | [
5,
5,
5,
5,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.255191 | 0 | 0.006313 | 15 | 15 | [
"B",
"Pd"
] |
mp-551131 | mp-551131 | Co2AsClO4 | # generated using pymatgen
data_Co2AsClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71263200
_cell_length_b 4.99458800
_cell_length_c 6.95958971
_cell_angle_alpha 88.50540921
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Co2AsClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99458800
_cell_length_b 6.71263200
_cell_length_c 6.95958971
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.49459079
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.7459333272947457,
1.678158,
1.8271394291898673
],
[
-2.055150823163524e-16,
3.356316,
6.95958971
],
[
3.246955473150072,
5.034474,
5.002178579598059
],
[
2.5467677264420914,
5.034474,
1.6032889445509366
],
[
2.44612... | [
[
4.992888800444819,
0,
-0.1302717012120745
],
[
-4.110301646327048e-16,
6.712632,
4.110301646327048e-16
],
[
0,
0,
6.95958971
]
] | [
27,
27,
27,
27,
33,
33,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.501035 | 0 | 0 | 11 | 11 | [
"As",
"Cl",
"Co",
"O"
] |
mp-16272 | mp-16272 | Ce(FeP3)4 | # generated using pymatgen
data_Ce(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74329815
_cell_length_b 6.74329815
_cell_length_c 6.74329815
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ce(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78649000
_cell_length_b 7.78649000
_cell_length_c 7.78649000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.5894106167842041,
2.7529399417493448,
1.1238830247508527
],
[
4.768231850352613,
2.7529399417493443,
-3.3716490757474427
],
[
3.1788212335684083,
5.5058798834986895,
-1.1238830254982952
],
[
-1.3322676295501878e-15,
5.505879883... | [
[
6.3576424671368175,
0,
-2.24776605099659
],
[
-3.178821233568409,
5.5058798834986895,
-2.2477660495017053
],
[
0,
0,
6.74329815
]
] | [
58,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.648933 | 0.538 | 0 | 204 | 204 | [
"Ce",
"Fe",
"P"
] |
mp-556550 | mp-556550 | Li2NiO3 | # generated using pymatgen
data_Li2NiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89576233
_cell_length_b 4.89576233
_cell_length_c 5.00384499
_cell_angle_alpha 80.55550228
_cell_angle_beta 80.55550228
_cell_angle_gamma 119.95294445
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2NiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89924400
_cell_length_b 8.47769800
_cell_length_c 5.00384499
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.14445703
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.316291411672454,
1.371999457415265,
1.698566494115717
],
[
0,
0,
2.501922495
],
[
-0.09851418441680332,
2.6903314610664686,
1.6985664941157173
],
[
1.1088886136278253,
2.0311654592408668,
-0.8033560008842829
],
[
3.5878283913625997,
0.67782... | [
[
4.8294003693719825,
0,
-0.803356000884283
],
[
-2.611623142116332,
4.0623309184817336,
-0.8033560008842829
],
[
0,
0,
5.00384499
]
] | [
3,
3,
3,
3,
28,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.585044 | 1.386 | 0 | 12 | 12 | [
"Li",
"Ni",
"O"
] |
mp-1187617 | mp-1187617 | YbNdMg2 | # generated using pymatgen
data_YbNdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53615254
_cell_length_b 5.53615254
_cell_length_c 5.53615254
_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_YbNdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82930201
_cell_length_b 7.82930201
_cell_length_c 7.82930201
_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
],
[
3.1962991592438303,
2.260124810202174,
5.53615254
],
[
4.794448738865746,
3.39018721530326,
8.30422881
],
[
1.5981495796219176,
1.1300624051010866,
2.768076270000002
]
] | [
[
4.794448738865746,
0,
2.76807627
],
[
1.5981495796219154,
4.520249620404346,
2.7680762700000003
],
[
0,
0,
5.536152540000001
]
] | [
70,
60,
12,
12
] | [
1,
1,
1
] | -0.083233 | 0 | 0.006345 | 225 | 225 | [
"Mg",
"Nd",
"Yb"
] |
mp-505297 | mp-505297 | NbSbRu | # generated using pymatgen
data_NbSbRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38556677
_cell_length_b 4.38556677
_cell_length_c 4.38556677
_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_NbSbRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20212800
_cell_length_b 6.20212800
_cell_length_c 6.20212800
_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
],
[
2.532008155208577,
1.7904001365676256,
4.385566769999999
],
[
3.798012232812866,
2.6856002048514385,
6.578350154999999
]
] | [
[
3.7980122328128663,
0,
2.1927833849999994
],
[
1.266004077604288,
3.5808002731352513,
2.1927833849999994
],
[
0,
0,
4.38556677
]
] | [
41,
51,
44
] | [
1,
1,
1
] | -0.481234 | 0.6232 | 0 | 216 | 216 | [
"Nb",
"Sb",
"Ru"
] |
mp-15802 | mp-15802 | Tm2MgSe4 | # generated using pymatgen
data_Tm2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19094818
_cell_length_b 8.19094818
_cell_length_c 8.19094818
_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_Tm2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.58375000
_cell_length_b 11.58375000
_cell_length_c 11.58375000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
8.275830739122233,
5.851896035585406,
14.334159314999997
],
[
4.7290461366412755,
5.851896035585406,
12.286422269999997
],
[
8.275830739122231,
5.851896035585407,
10.238685224999998
],
[
7.093569204961914,
2.507955443822318,
12.28642227
],
[
2.36... | [
[
7.093569204961913,
0,
4.095474089999999
],
[
2.3645230683206386,
6.687881183526177,
4.095474089999998
],
[
0,
0,
8.19094818
]
] | [
69,
69,
69,
69,
12,
12,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.958263 | 1.4035 | 0.003445 | 227 | 227 | [
"Mg",
"Se",
"Tm"
] |
mp-1227123 | mp-1227123 | CaLaFeO4 | # generated using pymatgen
data_CaLaFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78647762
_cell_length_b 6.78647762
_cell_length_c 5.50738400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.07167032
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaLaFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51286200
_cell_length_b 12.40296200
_cell_length_c 5.50738400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.130538,
0.5268930051562111,
1.1854158368153733
],
[
1.3768460000000018,
4.510758467305192,
3.3619291169756114
],
[
1.3768460000000011,
3.064111206912868,
0.10722928992777563
],
[
4.1305380000000005,
1.9735402655485346,
4.440115663863208
],
[
4.... | [
[
5.507384,
0,
3.372300093637673e-16
],
[
1.9286994743568986e-15,
5.037651472461403,
-2.2391326662090156
],
[
0,
0,
6.786477619999999
]
] | [
20,
20,
57,
57,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.904751 | 1.4238 | 0.07763 | 20 | 20 | [
"Ca",
"Fe",
"La",
"O"
] |
mp-9212 | mp-9212 | NaAlO2 | # generated using pymatgen
data_NaAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28576000
_cell_length_b 5.46467800
_cell_length_c 7.06330800
_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_NaAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28576000
_cell_length_b 5.46467800
_cell_length_c 7.06330800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.56431246336,
2.3506804238020003,
0.8667455879880003
],
[
5.20719246336,
0.38165857619800003,
4.398399587988001
],
[
5.20719246336,
3.1139975761980003,
6.196562412012001
],
[
2.5643124633599994,
5.083019423802,
2.6649084120120006
],
[
0.00236273... | [
[
5.28576,
0,
3.2365945325305566e-16
],
[
-3.34615021053548e-16,
5.464678,
3.34615021053548e-16
],
[
0,
0,
7.063308
]
] | [
11,
11,
11,
11,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.933971 | 3.8149 | 0 | 33 | 33 | [
"Na",
"Al",
"O"
] |
mp-1078580 | mp-1078580 | Sr2TiMoO6 | # generated using pymatgen
data_Sr2TiMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65619763
_cell_length_b 5.65619763
_cell_length_c 5.65619763
_cell_angle_alpha 119.79006715
_cell_angle_beta 119.79006715
_cell_angle_gamma 90.36400059
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2TiMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67413600
_cell_length_b 5.67413600
_cell_length_c 7.97362200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.010417079840663757,
3.4673028428760384,
-0.017966815874257545
],
[
1.639719073932612,
1.1557676142920126,
2.828098814853655
],
[
-1.629301994091948,
2.3115352285840256,
2.8101319992720866
],
[
0,
0,
0
],
[
1.7595862831120932,
1.089551376133... | [
[
4.908740141957172,
0,
-2.810131999564776
],
[
-3.2586039881838964,
4.623070457168051,
-0.03593363145582619
],
[
0,
0,
5.656197629999999
]
] | [
38,
38,
22,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.048263 | 0 | 0.026626 | 87 | 87 | [
"Mo",
"O",
"Sr",
"Ti"
] |
mp-20238 | mp-20238 | Th(FeGe)2 | # generated using pymatgen
data_Th(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72846104
_cell_length_b 5.72846104
_cell_length_c 5.72846104
_cell_angle_alpha 137.74022995
_cell_angle_beta 137.74022995
_cell_angle_gamma 61.30108219
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Th(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13003000
_cell_length_b 4.13003000
_cell_length_c 9.85630600
_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
],
[
2.745418737979722,
0.952284894862847,
1.3754233447521689
],
[
0.53155609266261,
2.8568546845885407,
1.3754233449765507
],
[
2.084631153638966,
2.423165097770103,
-0.33439182427172465
],
[
1.1923436770033657,
1.385974481681285,
... | [
[
3.852350060638278,
0,
-1.4888071753600218
],
[
-0.5753752299959463,
3.809139579451388,
-1.48880717491126
],
[
0,
0,
5.728461040000001
]
] | [
90,
26,
26,
32,
32
] | [
1,
1,
1
] | -0.48671 | 0 | 0 | 139 | 139 | [
"Th",
"Fe",
"Ge"
] |
mp-1213141 | mp-1213141 | CuCl3 | # generated using pymatgen
data_CuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59919400
_cell_length_b 12.17420528
_cell_length_c 12.17420528
_cell_angle_alpha 112.06672626
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.60370200
_cell_length_b 20.19367200
_cell_length_c 3.59919400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-5.621936343631375e-16,
9.1813188056272,
-1.4547716318098718
],
[
-1.2865459279988892e-16,
2.1010889489028717,
9.055296833350114
],
[
-4.941443931393522e-16,
8.069990359398233,
5.436442861956094
],
[
-1.9670383402367419e-16,
3.2124173951318378,
2.1640823... | [
[
3.599194,
0,
2.2038707058051794e-16
],
[
-6.908482271630264e-16,
11.282407754530071,
-4.573680078459757
],
[
0,
0,
12.17420528
]
] | [
29,
29,
29,
29,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.620081 | 0 | 0.067469 | 65 | 65 | [
"Cl",
"Cu"
] |
mp-1111243 | mp-1111243 | K2LiYI6 | # generated using pymatgen
data_K2LiYI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46216747
_cell_length_b 8.46216747
_cell_length_c 8.46216747
_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_K2LiYI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.96731200
_cell_length_b 11.96731200
_cell_length_c 11.96731200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.442817333366097,
1.7273327016232063,
4.231083735000003
],
[
7.32845200009829,
5.181998104869619,
12.693251205
],
[
4.885634666732193,
3.4546654032464135,
8.46216747
],
[
0,
0,
0
],
[
3.6746812582359505,
5.167212136943726,
6.364734640885... | [
[
7.3284520000982925,
0,
4.2310837349999995
],
[
2.4428173333660954,
6.909330806492825,
4.231083735
],
[
0,
0,
8.462167469999999
]
] | [
19,
19,
3,
39,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.583544 | 3.0237 | 0.061754 | 225 | 225 | [
"I",
"K",
"Li",
"Y"
] |
mp-574338 | mp-574338 | CsGa3 | # generated using pymatgen
data_CsGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01643090
_cell_length_b 9.01643090
_cell_length_c 9.01643090
_cell_angle_alpha 137.98347088
_cell_angle_beta 137.98347088
_cell_angle_gamma 60.92831462
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46482800
_cell_length_b 6.46482800
_cell_length_c 15.54336201
_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
],
[
0.22291663570717987,
3.759476925074569,
0.5804674144015124
],
[
1.4595611413905878,
5.194188376569156,
3.80064807415068
],
[
4.182631571996643,
3.357326032606341,
1.875000900508892
],
[
0.16496419906879015,
2.353297820341221,
... | [
[
6.035102639139446,
0,
-2.3176577058342622
],
[
-0.8900490283146366,
5.969110201095816,
-2.317657705687117
],
[
0,
0,
9.0164309
]
] | [
55,
55,
55,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.158028 | 0.1274 | 0 | 119 | 119 | [
"Cs",
"Ga"
] |
mp-755236 | mp-755236 | HoTiO3 | # generated using pymatgen
data_HoTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32805500
_cell_length_b 5.69245100
_cell_length_c 7.67449500
_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_HoTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32805500
_cell_length_b 5.69245100
_cell_length_c 7.67449500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.561872701485,
2.436875656139,
5.75587125
],
[
0.10215479851499967,
5.283101156139001,
5.75587125
],
[
5.2259002014850005,
0.40934984386100004,
1.9186237500000005
],
[
2.766182298515,
3.255575343861,
1.9186237500000005
],
[
2.6640275,
0,
... | [
[
5.328055,
0,
3.2624927507155255e-16
],
[
-3.485620948226575e-16,
5.692451,
3.485620948226575e-16
],
[
0,
0,
7.674495
]
] | [
67,
67,
67,
67,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.63867 | 0 | 0.058383 | 62 | 62 | [
"Ho",
"O",
"Ti"
] |
mp-1207039 | mp-1207039 | La2Cu2I | # generated using pymatgen
data_La2Cu2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25901459
_cell_length_b 4.25901459
_cell_length_c 17.59004600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000916
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2Cu2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25901459
_cell_length_b 4.25901459
_cell_length_c 17.59004600
_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,
15.707999028230002
],
[
0,
0,
1.8820469717699992
],
[
0,
0,
6.912976028230001
],
[
0,
0,
10.677069971769999
],
[
2.1295070001625707,
1.2294716667510064,
8.780282541452001
],
[
3.604888979796776e-16,
2.4589433335020128,
... | [
[
4.25901400032514,
0,
1.2064804742234703e-15
],
[
-2.1295070001625698,
3.688415000253019,
2.607894292582688e-16
],
[
0,
0,
17.590046
]
] | [
57,
57,
57,
57,
29,
29,
29,
29,
53,
53
] | [
1,
1,
1
] | -0.676052 | 0 | 0.003949 | 194 | 194 | [
"Cu",
"I",
"La"
] |
mp-1206778 | mp-1206778 | NdSiPt3 | # generated using pymatgen
data_NdSiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12246400
_cell_length_b 4.12246400
_cell_length_c 5.49638600
_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_NdSiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12246400
_cell_length_b 4.12246400
_cell_length_c 5.49638600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.061232,
2.061232,
3.766112694428
],
[
0,
0,
5.345416765738
],
[
2.061232,
0,
1.0888560521440003
],
[
-1.2621405855500484e-16,
2.061232,
1.0888560521440003
],
[
0,
0,
3.0464378971320003
]
] | [
[
4.122464,
0,
2.524281171100097e-16
],
[
-2.524281171100097e-16,
4.122464,
2.524281171100097e-16
],
[
0,
0,
5.496386
]
] | [
60,
14,
78,
78,
78
] | [
1,
1,
1
] | -1.055526 | 0 | 0 | 99 | 99 | [
"Nd",
"Pt",
"Si"
] |
mp-1077297 | mp-1077297 | Zr2Ir | # generated using pymatgen
data_Zr2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45491418
_cell_length_b 5.45491418
_cell_length_c 5.45491418
_cell_angle_alpha 106.29490190
_cell_angle_beta 106.29490190
_cell_angle_gamma 116.02972547
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54325401
_cell_length_b 6.54325401
_cell_length_c 5.77892800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
1.2146292214497254,
0.7433092952402726,
1.9621836185922237
],
[
1.0797432887600795,
3.588153263048564,
0.43163667577002496
],
[
-1.076979213493453,
2.90904057438469,
3.309081395527147
],
[
3.3713517237032575,
1.4224219839041459,
-0.9152611011648993
],
... | [
[
5.235791703915858,
0,
-1.5305469428082814
],
[
-2.9414191937060523,
4.331462558288837,
-1.5305469428294716
],
[
0,
0,
5.454914180000001
]
] | [
40,
40,
40,
40,
77,
77
] | [
1,
1,
1
] | -0.668307 | 0 | 0.000908 | 140 | 140 | [
"Ir",
"Zr"
] |
mp-1001021 | mp-1001021 | Y2ZnSe4 | # generated using pymatgen
data_Y2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17238097
_cell_length_b 8.17238097
_cell_length_c 8.17238097
_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_Y2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.55749200
_cell_length_b 11.55749200
_cell_length_c 11.55749200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.538744764712257,
2.502270420016431,
10.215476212500002
],
[
3.5387447647122565,
2.5022704200164294,
6.129285727500001
],
[
4.718326352949676,
5.838630980038337,
8.172380970000003
],
[
7.077489529424513,
2.5022704200164303,
8.17238097
],
[
7.077... | [
[
7.077489529424513,
0,
4.086190485000001
],
[
2.359163176474838,
6.672721120043814,
4.086190485000001
],
[
0,
0,
8.17238097
]
] | [
39,
39,
39,
39,
30,
30,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.77976 | 0.3947 | 0.048725 | 227 | 227 | [
"Se",
"Y",
"Zn"
] |
mp-1070375 | mp-1070375 | CsSnCl3 | # generated using pymatgen
data_CsSnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62488200
_cell_length_b 5.62488200
_cell_length_c 5.62488200
_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_CsSnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62488200
_cell_length_b 5.62488200
_cell_length_c 5.62488200
_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
],
[
2.812441,
2.812441,
2.8124410000000006
],
[
-1.7221234342203908e-16,
2.812441,
2.812441
],
[
2.812441,
2.812441,
3.4442468684407816e-16
],
[
2.812441,
0,
2.812441
]
] | [
[
5.624882,
0,
3.4442468684407816e-16
],
[
-3.4442468684407816e-16,
5.624882,
3.4442468684407816e-16
],
[
0,
0,
5.624882
]
] | [
55,
50,
17,
17,
17
] | [
1,
1,
1
] | -1.807597 | 2.1315 | 0.003906 | 221 | 221 | [
"Cl",
"Cs",
"Sn"
] |
mp-1078190 | mp-1078190 | Er2Cr2C3 | # generated using pymatgen
data_Er2Cr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48582521
_cell_length_b 5.48582521
_cell_length_c 5.50824135
_cell_angle_alpha 74.56952728
_cell_angle_beta 74.56952728
_cell_angle_gamma 35.39981952
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er2Cr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45227399
_cell_length_b 3.33572800
_cell_length_c 5.50824135
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.21782641
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6678639992125983,
1.083463582724892,
4.180454391033354
],
[
2.7803382398331686e-16,
3.934708892240797,
-0.13182015471115233
],
[
1.667863999212599,
3.45888577816455,
2.3695327073375267
],
[
2.4421117476096436e-16,
1.559286696801138,
1.679101528984675
... | [
[
3.335727998425197,
0,
2.0425443080488125e-16
],
[
-1.6678639992125976,
5.018172474965689,
-1.459607113677798
],
[
0,
0,
5.50824135
]
] | [
68,
68,
24,
24,
6,
6,
6
] | [
1,
1,
1
] | -0.327949 | 0 | 0 | 12 | 12 | [
"C",
"Cr",
"Er"
] |
mp-504667 | mp-504667 | RbIn(WO4)2 | # generated using pymatgen
data_RbIn(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97877745
_cell_length_b 5.97877745
_cell_length_c 7.90659300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999395
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_RbIn(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97877745
_cell_length_b 5.97877745
_cell_length_c 7.90659300
_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,
3.9532965
],
[
0,
0,
0
],
[
2.9893889983667945,
1.7259243324817146,
6.043404359550001
],
[
-9.614079161199677e-16,
3.45184866496343,
1.863188640450001
],
[
-1.9558597546548752e-16,
1.7127762409168692,
1.3078374547230012
],
[
... | [
[
5.978777996733588,
0,
1.6936499650448004e-15
],
[
-2.9893889983667945,
5.177772997445144,
3.660945333478437e-16
],
[
0,
0,
7.906593
]
] | [
37,
49,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.146283 | 4.3023 | 0.041513 | 164 | 164 | [
"In",
"O",
"Rb",
"W"
] |
mp-19440 | mp-19440 | LiVO3 | # generated using pymatgen
data_LiVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64851181
_cell_length_b 7.64851181
_cell_length_c 5.79759828
_cell_angle_alpha 68.56626188
_cell_angle_beta 68.56626188
_cell_angle_gamma 83.53101445
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.40970001
_cell_length_b 10.18909601
_cell_length_c 5.79759828
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.33575036
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.873278639313609,
4.877439135166226,
4.586628294463818
],
[
2.18768722828928,
2.240042193767264,
6.042193097246731
],
[
4.853609548519817,
2.1534936208074327,
7.184014030774166
],
[
3.2073563190830736,
4.963987708126057,
3.444807360936382
],
[
5... | [
[
5.396641020736855,
0,
2.1185871493897137
],
[
2.6643248468660357,
7.117481328933489,
0.8617224323208355
],
[
0,
0,
7.64851181
]
] | [
3,
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.427194 | 2.826 | 0 | 15 | 15 | [
"Li",
"O",
"V"
] |
mp-19087 | mp-19087 | Na3Co2SbO6 | # generated using pymatgen
data_Na3Co2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42599938
_cell_length_b 5.72327175
_cell_length_c 5.41621125
_cell_angle_alpha 99.52999307
_cell_angle_beta 119.75764504
_cell_angle_gamma 99.01660804
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Na3Co2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44095832
_cell_length_b 9.37814479
_cell_length_c 5.72327175
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.72950530
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.2282192574376163,
2.2654323387415936,
1.9909037807984478
],
[
-1.4441238175015545,
3.736547989556239,
2.0025555530695924
],
[
3.91912020073172,
0.7829629739220006,
1.9702902022488447
],
[
-0.13174520894461325,
3.008422097260521,
-0.8633734452416801
]... | [
[
5.341462484913579,
0,
-0.8967289595454281
],
[
-2.873546628277441,
4.523392033843278,
-0.8503667179746096
],
[
0,
0,
5.72327175
]
] | [
11,
11,
11,
27,
27,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.79054 | 0.8555 | 0 | 12 | 12 | [
"Co",
"Na",
"O",
"Sb"
] |
mp-1222443 | mp-1222443 | Li4ZnCd3 | # generated using pymatgen
data_Li4ZnCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09883809
_cell_length_b 8.09883809
_cell_length_c 8.09883802
_cell_angle_alpha 33.59630732
_cell_angle_beta 33.59630732
_cell_angle_gamma 33.59630909
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li4ZnCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68114387
_cell_length_b 4.68114387
_cell_length_c 22.90373942
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.8149902879549766,
0.4991480878951513,
5.399145449261604
],
[
4.071594727082869,
2.493684590778423,
2.710332450489036
],
[
0.013941763977124697,
0.008538757987569708,
8.052655289741367
],
[
3.2434187502425607,
1.9864608098450036,
5.453703218194809
],
... | [
[
4.481393792276559,
0,
1.352854912507073
],
[
2.0364949300818784,
3.991939218125156,
1.352854912507073
],
[
0,
0,
8.09883802
]
] | [
3,
3,
3,
3,
30,
48,
48,
48
] | [
1,
1,
1
] | -0.233861 | 0 | 0.008977 | 160 | 160 | [
"Cd",
"Li",
"Zn"
] |
mp-1002123 | mp-1002123 | KZrS2 | # generated using pymatgen
data_KZrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76380064
_cell_length_b 7.76380064
_cell_length_c 7.76380104
_cell_angle_alpha 28.08179891
_cell_angle_beta 28.08179891
_cell_angle_gamma 28.08179431
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KZrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76722035
_cell_length_b 3.76722035
_cell_length_c 22.35874710
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6838566116018194,
1.6141606748819342,
4.795883113371041
],
[
0,
0,
0
],
[
3.9379315550785545,
2.3684030767913153,
7.545116758710196
],
[
1.4297816681250837,
0.8599182729725523,
2.046649468031888
]
] | [
[
3.654666554678561,
0,
0.9139825933710414
],
[
1.7130466685250774,
3.2283213497638674,
0.9139825933710414
],
[
0,
0,
7.76380104
]
] | [
19,
40,
16,
16
] | [
1,
1,
1
] | -1.742333 | 0 | 0 | 166 | 166 | [
"K",
"S",
"Zr"
] |
mvc-9618 | mvc-9618 | CaPrV2O6 | # generated using pymatgen
data_CaPrV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52978900
_cell_length_b 5.63639400
_cell_length_c 7.60079600
_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_CaPrV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52978900
_cell_length_b 5.63639400
_cell_length_c 7.60079600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.69389200924,
1.160657525268,
2.360230874795071e-16
],
[
5.45878650924,
4.475736474732,
3.8003980000000004
],
[
0.07081447793399975,
3.985037649486,
2.4834931628299426e-16
],
[
2.835708977934,
1.651356350514,
3.8003980000000004
],
[
0.0034008202... | [
[
5.529789,
0,
3.3860191994051217e-16
],
[
-3.4512959354166733e-16,
5.636394,
3.4512959354166733e-16
],
[
0,
0,
7.600796
]
] | [
20,
20,
59,
59,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.056501 | 0 | 0.014989 | 31 | 31 | [
"Ca",
"O",
"Pr",
"V"
] |
mp-35143 | mp-35143 | BaNbS3 | # generated using pymatgen
data_BaNbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95228885
_cell_length_b 6.95228885
_cell_length_c 5.74903400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000806
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaNbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95228885
_cell_length_b 6.95228885
_cell_length_c 5.74903400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3117755,
2.0069527565152367,
3.476144707325157
],
[
1.4372585000000015,
4.0139055130304735,
5.646503120661848e-7
],
[
0,
0,
0
],
[
2.874517,
0,
1.7601340215723262e-16
],
[
1.4372585000000004,
1.0282060501233987,
1.7809054087462388
],
... | [
[
5.749034,
0,
3.5202680431446524e-16
],
[
2.305126951145818e-15,
6.020858269545709,
-3.4761435780245318
],
[
0,
0,
6.952288850000001
]
] | [
56,
56,
41,
41,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.747101 | 0 | 0.003093 | 194 | 194 | [
"Ba",
"Nb",
"S"
] |
mp-759169 | mp-759169 | Li2CuF6 | # generated using pymatgen
data_Li2CuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66806600
_cell_length_b 4.66806600
_cell_length_c 8.94421200
_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_Li2CuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66806600
_cell_length_b 4.66806600
_cell_length_c 8.94421200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.334033,
2.334033,
3.0130814175
],
[
2.334033,
2.334033,
5.9311305825
],
[
0,
0,
1.4590245825
],
[
0,
0,
7.485187417500001
],
[
2.334033,
2.334033,
2.858366042554294e-16
],
[
0,
0,
4.472106
],
[
3.2149017222659997... | [
[
4.668066,
0,
2.858366042554294e-16
],
[
-2.858366042554294e-16,
4.668066,
2.858366042554294e-16
],
[
0,
0,
8.944212
]
] | [
3,
3,
3,
3,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.22428 | 0 | 0 | 136 | 136 | [
"Cu",
"F",
"Li"
] |
mp-557914 | mp-557914 | DyTaO4 | # generated using pymatgen
data_DyTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56579447
_cell_length_b 6.56579447
_cell_length_c 5.11211323
_cell_angle_alpha 69.33116654
_cell_angle_beta 69.33116654
_cell_angle_gamma 114.86477433
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06866200
_cell_length_b 11.06673600
_cell_length_c 5.11211323
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.97363011
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.496043683833217,
1.776533201581509,
2.9956443241199056
],
[
1.0223758923379023,
3.0305984883149337,
-0.2348716742459961
],
[
-0.43388627751409464,
4.308444655518276,
3.146545324930117
],
[
3.952305853685214,
0.49868703437816725,
-0.3857726750562073
]... | [
[
4.783078033697064,
0,
-1.8044018953397427
],
[
-1.2646584575259454,
4.807131689896443,
-2.0006199247863474
],
[
0,
0,
6.56579447
]
] | [
66,
66,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.732129 | 4.147 | 0.004994 | 15 | 15 | [
"Dy",
"O",
"Ta"
] |
mp-1519305 | mp-1519305 | SrCaEuSbO6 | # generated using pymatgen
data_SrCaEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85406170
_cell_length_b 5.85406170
_cell_length_c 8.52555185
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrCaEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85406170
_cell_length_b 5.85406170
_cell_length_c 8.52555185
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.7922894807290283e-16,
2.92703085,
2.1313879625
],
[
2.92703085,
0,
6.3941638874999995
],
[
2.92703085,
0,
2.1313879625
],
[
-1.7922894807290283e-16,
2.92703085,
6.3941638874999995
],
[
0,
0,
0
],
[
2.92703085,
2.92703085,
... | [
[
5.8540617,
0,
3.5845789614580567e-16
],
[
-3.5845789614580567e-16,
5.8540617,
3.5845789614580567e-16
],
[
0,
0,
8.52555185
]
] | [
38,
38,
20,
20,
63,
63,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.809588 | 0 | 0.058153 | 118 | 118 | [
"Ca",
"Eu",
"O",
"Sb",
"Sr"
] |
mp-1188564 | mp-1188564 | Np2C3 | # generated using pymatgen
data_Np2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95131052
_cell_length_b 6.95131052
_cell_length_c 6.95131052
_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_Np2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02668200
_cell_length_b 8.02668200
_cell_length_c 8.02668200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
4.915318807778829,
2.837860636194828,
0.6855799505750212
],
[
1.31525411410228,
2.2780869499841256,
4.405680362678655
],
[
2.953693716695223,
0.559773686210702,
2.0885768557551554
],
[
0.6463709769813255,
1.409760052104376e-16,
6.722783869450173
],
[... | [
[
6.553758410371772,
0,
-2.3171035076939988
],
[
-3.2768792051858866,
5.675721272389656,
-2.317103506153001
],
[
0,
0,
6.951310520000001
]
] | [
93,
93,
93,
93,
93,
93,
93,
93,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | 0.041114 | 0 | 0.041114 | 220 | 220 | [
"C",
"Np"
] |
mp-1184271 | mp-1184271 | ErTmIn2 | # generated using pymatgen
data_ErTmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29190654
_cell_length_b 5.29190654
_cell_length_c 5.29190654
_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_ErTmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48388600
_cell_length_b 7.48388600
_cell_length_c 7.48388600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0552836653953417,
2.160411798249535,
5.291906539999999
],
[
0,
0,
0
],
[
1.5276418326976704,
1.0802058991247676,
2.6459532699999997
],
[
4.582925498093012,
3.2406176973743035,
7.937859809999999
]
] | [
[
4.5829254980930125,
0,
2.6459532699999997
],
[
1.5276418326976695,
4.320823596499072,
2.64595327
],
[
0,
0,
5.291906539999999
]
] | [
68,
69,
49,
49
] | [
1,
1,
1
] | -0.423377 | 0 | 0 | 225 | 225 | [
"Er",
"In",
"Tm"
] |
mp-1218925 | mp-1218925 | SnTe4Pb3 | # generated using pymatgen
data_SnTe4Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62487500
_cell_length_b 4.62487500
_cell_length_c 13.09755100
_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_SnTe4Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62487500
_cell_length_b 4.62487500
_cell_length_c 13.09755100
_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
],
[
0,
0,
3.2492404520799996
],
[
2.3124375,
2.3124375,
2.831919182603308e-16
],
[
0,
0,
9.84831054792
],
[
2.3124375,
2.3124375,
6.5487755
],
[
2.3124375,
2.3124375,
9.82591373571
],
[
0,
0,
6.548... | [
[
4.624875,
0,
2.831919182603308e-16
],
[
-2.831919182603308e-16,
4.624875,
2.831919182603308e-16
],
[
0,
0,
13.097551
]
] | [
50,
52,
52,
52,
52,
82,
82,
82
] | [
1,
1,
1
] | -0.583231 | 0.4255 | 0.003618 | 123 | 123 | [
"Pb",
"Sn",
"Te"
] |
mp-1227372 | mp-1227372 | BiTeIr | # generated using pymatgen
data_BiTeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61811600
_cell_length_b 6.61811600
_cell_length_c 6.61811600
_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_BiTeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61811600
_cell_length_b 6.61811600
_cell_length_c 6.61811600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8653252851159997,
5.752790714884,
2.4437327148840002
],
[
5.752790714884,
2.443732714884,
0.8653252851160005
],
[
2.443732714884,
0.865325285116,
5.752790714884
],
[
4.174383285116,
4.174383285116,
4.174383285116
],
[
5.780441203531999,
0.8... | [
[
6.618116,
0,
4.052427287892942e-16
],
[
-4.052427287892942e-16,
6.618116,
4.052427287892942e-16
],
[
0,
0,
6.618116
]
] | [
83,
83,
83,
83,
52,
52,
52,
52,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.230412 | 0.4737 | 0.073455 | 198 | 198 | [
"Bi",
"Ir",
"Te"
] |
mp-1103162 | mp-1103162 | TiSiPd | # generated using pymatgen
data_TiSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78285000
_cell_length_b 6.36849200
_cell_length_c 7.46317700
_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_TiSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78285000
_cell_length_b 6.36849200
_cell_length_c 7.46317700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9457125,
0.190628071036,
2.4156811313600004
],
[
0.9457124999999997,
3.374874071036,
1.3159073686400002
],
[
2.8371374999999994,
6.177863928964,
5.04749586864
],
[
2.8371375,
2.993617928964,
6.14726963136
],
[
0.9457124999999998,
1.62323945... | [
[
3.78285,
0,
2.3163275720772824e-16
],
[
-3.899576671597763e-16,
6.368492,
3.899576671597763e-16
],
[
0,
0,
7.463177
]
] | [
22,
22,
22,
22,
14,
14,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.825167 | 0 | 0 | 62 | 62 | [
"Pd",
"Si",
"Ti"
] |
mp-1222252 | mp-1222252 | LuZr | # generated using pymatgen
data_LuZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37653604
_cell_length_b 3.37653604
_cell_length_c 5.28285400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000080
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LuZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37653604
_cell_length_b 3.37653604
_cell_length_c 5.28285400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
1.6882679995854704,
0.9747219997400145,
7.065809356469163e-16
],
[
6.247846682925478e-17,
1.949443999480029,
2.6414270000000006
]
] | [
[
3.3765359991709403,
0,
9.564948021305824e-16
],
[
-1.6882679995854704,
2.9241659992200435,
2.0675320267958396e-16
],
[
0,
0,
5.282854
]
] | [
71,
40
] | [
1,
1,
1
] | 0.039872 | 0 | 0.039872 | 187 | 187 | [
"Lu",
"Zr"
] |
mp-1219150 | mp-1219150 | SmIn7Cu5 | # generated using pymatgen
data_SmIn7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25643827
_cell_length_b 7.25643827
_cell_length_c 7.25643827
_cell_angle_alpha 134.57528735
_cell_angle_beta 98.62153224
_cell_angle_gamma 98.52536319
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmIn7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60349400
_cell_length_b 9.46175600
_cell_length_c 9.47098800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0022093027733903273,
0.005716448365979139,
7.251159959394972
],
[
6.869869446401158,
4.4009824809920755,
5.356306511249132
],
[
6.036406094631274,
2.2444422943262707,
7.34755845803375
],
[
3.4379992923099105,
4.326554858765702,
6.299050737918615
],
... | [
[
5.168970185460731,
0,
2.1635369765809465
],
[
2.587005589450031,
6.693733449624284,
1.0757466950243888
],
[
0,
0,
7.256438270000001
]
] | [
62,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.089342 | 0 | 0.052845 | 44 | 44 | [
"Cu",
"In",
"Sm"
] |
mp-30159 | mp-30159 | AuBrF6 | # generated using pymatgen
data_AuBrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79034100
_cell_length_b 5.60352200
_cell_length_c 9.03494733
_cell_angle_alpha 78.23819484
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AuBrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60352200
_cell_length_b 5.79034100
_cell_length_c 9.03494733
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.76180516
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4456742348060576,
1.4158252296150002,
0.5557545467809256
],
[
4.040193379541078,
4.310995729615,
7.33695142416169
],
[
2.482623903005182,
1.49906138149,
5.5687312183733795
],
[
3.0032437113419532,
4.39423188149,
2.323974752569237
],
[
4.4123765... | [
[
5.485867614347136,
0,
-1.1422413590573854
],
[
-3.545561285810842e-16,
5.790341,
3.545561285810842e-16
],
[
0,
0,
9.03494733
]
] | [
79,
79,
35,
35,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.298312 | 1.9743 | 0 | 4 | 4 | [
"Au",
"Br",
"F"
] |
mp-861963 | mp-861963 | LiLu2Os | # generated using pymatgen
data_LiLu2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79953960
_cell_length_b 4.79953960
_cell_length_c 4.79953960
_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_LiLu2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78757400
_cell_length_b 6.78757400
_cell_length_c 6.78757400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.771015480046269,
1.9594038367136124,
4.799539599999999
],
[
4.156523220069404,
2.939105755070419,
7.199309399999999
],
[
1.3855077400231344,
0.9797019183568064,
2.3997697999999996
],
[
0,
0,
0
]
] | [
[
4.156523220069404,
0,
2.3997697999999996
],
[
1.3855077400231335,
3.9188076734272257,
2.3997698
],
[
0,
0,
4.799539599999999
]
] | [
3,
71,
71,
76
] | [
1,
1,
1
] | -0.322865 | 0 | 0 | 225 | 225 | [
"Li",
"Lu",
"Os"
] |
mp-10339 | mp-10339 | SrNbO3 | # generated using pymatgen
data_SrNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75165400
_cell_length_b 5.75490600
_cell_length_c 8.19662000
_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_SrNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75165400
_cell_length_b 5.75490600
_cell_length_c 8.19662000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0015069333479996538,
5.65436779218,
6.1474649999999995
],
[
2.8743200666520003,
2.77691479218,
6.1474649999999995
],
[
2.877333933348,
2.97799120782,
2.0491550000000003
],
[
5.7501470666520005,
0.10053820782,
2.0491550000000003
],
[
2.875827,
... | [
[
5.751654,
0,
3.5218723304515354e-16
],
[
-3.523863606146949e-16,
5.754906,
3.523863606146949e-16
],
[
0,
0,
8.19662
]
] | [
38,
38,
38,
38,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.181035 | 0 | 0.007797 | 62 | 62 | [
"Nb",
"O",
"Sr"
] |
mp-1254 | mp-1254 | LuTe | # generated using pymatgen
data_LuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27465565
_cell_length_b 4.27465565
_cell_length_c 4.27465565
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | # generated using pymatgen
data_LuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04527599
_cell_length_b 6.04527599
_cell_length_c 6.04527599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | [
[
0,
0,
0
],
[
2.4679735902204545,
1.7451208614341926,
4.274655650000001
]
] | [
[
3.7019603853306817,
0,
2.1373278250000003
],
[
1.2339867951102275,
3.490241722868386,
2.1373278250000003
],
[
0,
0,
4.27465565
]
] | [
71,
52
] | [
1,
1,
1
] | -1.298707 | 0 | 0.041976 | 225 | 225 | [
"Lu",
"Te"
] |
mp-5346 | mp-5346 | Lu(CuSi)2 | # generated using pymatgen
data_Lu(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71470836
_cell_length_b 5.71470836
_cell_length_c 5.71470836
_cell_angle_alpha 139.97463491
_cell_angle_beta 139.97463491
_cell_angle_gamma 57.89181388
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Lu(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91146800
_cell_length_b 3.91146800
_cell_length_c 10.00162000
_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
],
[
2.6345732055226203,
0.910699835105807,
1.518739769204443
],
[
0.5531568111913211,
2.732099505317421,
1.5187397691310716
],
[
1.962726811780991,
2.242918910290007,
-0.32587249255214623
],
[
1.2250032049329505,
1.399880430133221,
... | [
[
3.6752814026882703,
0,
-1.338614410758872
],
[
-0.48755138597432846,
3.642799340423228,
-1.3386144109056148
],
[
0,
0,
5.714708360000001
]
] | [
71,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.520188 | 0 | 0 | 139 | 139 | [
"Lu",
"Cu",
"Si"
] |
mp-771137 | mp-771137 | VCoO4 | # generated using pymatgen
data_VCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98432180
_cell_length_b 4.98432180
_cell_length_c 5.86303300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.93466135
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50680200
_cell_length_b 8.30957201
_cell_length_c 5.86303300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
0.4956862702981259,
2.974645037151476,
4.39727475
],
[
2.546339257149536,
1.6156653004601913,
1.4657582500000002
],
[
0,
0,
0
],
[
0,
0,
2.9315165
],
[
-0.3691643356226865,
3.547786595595331,
5.723914952976
],
[
-0.369164335622686... | [
[
4.9843218,
0,
3.052016869145187e-16
],
[
-1.942296272552338,
4.590310337611667,
3.052016869145187e-16
],
[
0,
0,
5.863033
]
] | [
23,
23,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.823192 | 1.4695 | 0.040728 | 63 | 63 | [
"Co",
"O",
"V"
] |
mp-1223890 | mp-1223890 | In4Pb | # generated using pymatgen
data_In4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31799602
_cell_length_b 3.31799602
_cell_length_c 14.78592671
_cell_angle_alpha 87.20407434
_cell_angle_beta 87.20407434
_cell_angle_gamma 62.37147404
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67704599
_cell_length_b 3.43621000
_cell_length_c 14.78592671
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.26867914
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9069940764275697,
1.7624164785476273,
3.2106422266176327
],
[
0.977124248926147,
0.5923988259419569,
6.005756989905372
],
[
3.869529896376357,
2.345970811879741,
9.103865076473355
],
[
1.9396600688749337,
1.17595315927407,
11.898979839761095
],
[
... | [
[
3.3140463059227985,
0,
0.16184767818936324
],
[
1.5326078393797058,
2.938369637821698,
0.16184767818936324
],
[
0,
0,
14.78592671
]
] | [
49,
49,
49,
49,
82
] | [
1,
1,
1
] | 0.040115 | 0 | 0.041525 | 12 | 12 | [
"In",
"Pb"
] |
mp-1024994 | mp-1024994 | HoCu4Au | # generated using pymatgen
data_HoCu4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04791652
_cell_length_b 5.04791652
_cell_length_c 5.04791652
_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_HoCu4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13883200
_cell_length_b 7.13883200
_cell_length_c 7.13883200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3716239425031365,
3.091204934541437,
7.571874779999999
],
[
4.381054992555096,
1.5422680875479926,
5.047916519999999
],
[
2.9144130472527956,
3.6164130177397658,
5.047916519999999
],
[
2.1810920746016453,
1.5422680875479935,
3.7777673371123797
],
[... | [
[
4.371623942503137,
0,
2.52395826
],
[
1.4572079808343792,
4.121606579388584,
2.52395826
],
[
0,
0,
5.047916519999999
]
] | [
67,
29,
29,
29,
29,
79
] | [
1,
1,
1
] | -0.348481 | 0 | 0 | 216 | 216 | [
"Ho",
"Cu",
"Au"
] |
mp-1226019 | mp-1226019 | Co5NiS8 | # generated using pymatgen
data_Co5NiS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57813802
_cell_length_b 6.57813802
_cell_length_c 6.57813802
_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_Co5NiS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30289200
_cell_length_b 9.30289200
_cell_length_c 9.30289200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7978859587237537,
4.7054871084943874,
6.578138019999998
],
[
2.8456619484417094,
2.0121908889780595,
4.928837654004508
],
[
2.8456619484417094,
2.0121908889780595,
8.227438385995487
],
[
5.702333979287843,
2.0121908889780586,
6.578138019999997
],
[... | [
[
5.696834634920268,
0,
3.289069009999999
],
[
1.8989448783067555,
5.371027202200679,
3.28906901
],
[
0,
0,
6.578138019999999
]
] | [
27,
27,
27,
27,
27,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.739645 | 0 | 0 | 216 | 216 | [
"Co",
"Ni",
"S"
] |
mp-30018 | mp-30018 | Rb2ZnI4 | # generated using pymatgen
data_Rb2ZnI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35640400
_cell_length_b 7.93803000
_cell_length_c 10.53940515
_cell_angle_alpha 70.77774275
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2ZnI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93803000
_cell_length_b 8.35640400
_cell_length_c 10.53940515
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.22225725
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.903000026628642,
2.089101,
4.083108298995674
],
[
1.5924732644829962,
6.267303000000001,
3.84283163732115
],
[
2.2429154457390825,
6.267303000000001,
9.340128302240101
],
[
5.252557845372558,
2.089101,
-1.414188365923278
],
[
5.251426028905599,... | [
[
7.49547329111164,
0,
-2.6134652136831766
],
[
-5.116821705491069e-16,
8.356404,
5.116821705491069e-16
],
[
0,
0,
10.53940515
]
] | [
37,
37,
37,
37,
30,
30,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.363434 | 3.1121 | 0 | 11 | 11 | [
"I",
"Rb",
"Zn"
] |
mp-865603 | mp-865603 | Y2IrRh | # generated using pymatgen
data_Y2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86563429
_cell_length_b 4.86563429
_cell_length_c 4.86563429
_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_Y2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88104600
_cell_length_b 6.88104600
_cell_length_c 6.88104600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4045876335548866,
0.9931934404574252,
2.4328171449999996
],
[
4.21376290066466,
2.9795803213722767,
7.298451435
],
[
2.809175267109774,
1.9863868809148504,
4.865634289999999
],
[
0,
0,
0
]
] | [
[
4.21376290066466,
0,
2.4328171450000005
],
[
1.4045876335548866,
3.9727737618297025,
2.432817145
],
[
0,
0,
4.865634289999999
]
] | [
39,
39,
77,
45
] | [
1,
1,
1
] | -0.844138 | 0 | 0 | 225 | 225 | [
"Y",
"Ir",
"Rh"
] |
mvc-14334 | mvc-14334 | MgVF5 | # generated using pymatgen
data_MgVF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32449273
_cell_length_b 5.32449273
_cell_length_c 7.56664405
_cell_angle_alpha 68.86254623
_cell_angle_beta 68.86254623
_cell_angle_gamma 71.54418311
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgVF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64004000
_cell_length_b 6.22499800
_cell_length_c 7.56664405
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.38836708
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.632492416569621,
2.290308170154396,
0.20389888176114157
],
[
0.2970457115812839,
2.560436435769061,
4.739357209762947
],
[
2.4985868242688043,
0,
2.8408782843410294
],
[
0,
0,
0
],
[
1.3063799896400128,
4.231697430060111,
3.851635499775... | [
[
4.997173648537609,
0,
-1.8380637524809045
],
[
-2.067635520386704,
4.850744605923457,
-0.7385004771579705
],
[
0,
0,
7.519820321162963
]
] | [
12,
12,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.447879 | 2.378 | 0.034472 | 15 | 15 | [
"Mg",
"V",
"F"
] |
mp-755071 | mp-755071 | SnO2 | # generated using pymatgen
data_SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91966265
_cell_length_b 5.91966265
_cell_length_c 5.91966265
_cell_angle_alpha 139.91826600
_cell_angle_beta 139.91826600
_cell_angle_gamma 57.97742103
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05722200
_cell_length_b 4.05722200
_cell_length_c 10.35603799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.7318689060312558,
0.9444142166995485,
1.5694606815667587
],
[
0,
0,
0
],
[
0.6703120807824815,
0.7663203613712144,
1.8375881185962275
],
[
2.0615568252487737,
0.17809385532833366,
-0.2681274370294691
],
[
2.634061863209718,
3.01133650542697... | [
[
3.8115508400664115,
0,
-1.3903706435022918
],
[
-0.5071768960742129,
3.777656866798193,
-1.3903706432260918
],
[
0,
0,
5.919662650000001
]
] | [
50,
50,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.050463 | 1.5009 | 0.057018 | 141 | 141 | [
"Sn",
"O"
] |
mp-754932 | mp-754932 | Na2Mn2O3 | # generated using pymatgen
data_Na2Mn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89525432
_cell_length_b 6.11366229
_cell_length_c 6.34036100
_cell_angle_alpha 90.00010053
_cell_angle_beta 89.99989466
_cell_angle_gamma 115.99232265
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2Mn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89525432
_cell_length_b 6.34036100
_cell_length_c 6.11366229
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.99232265
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.0169142178161301,
1.1636315290448418,
2.2442626389780482
],
[
3.9645161869319043,
1.1636645007388329,
0.9259548377030142
],
[
4.610101050703324,
4.331700260314374,
5.414453089420182
],
[
7.5577148141141794,
4.3316727839027145,
4.096094565215021
],
... | [
[
5.895254319990037,
0,
0.000010838600947592934
],
[
2.6793168326383823,
5.495282331818229,
0.000010726906507503814
],
[
0,
0,
6.340361
]
] | [
11,
11,
11,
11,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.764915 | 0 | 0.0351 | 14 | 14 | [
"Mn",
"Na",
"O"
] |
mp-999287 | mp-999287 | PrRhC2 | # generated using pymatgen
data_PrRhC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08336639
_cell_length_b 4.08336639
_cell_length_c 3.77600500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.09951787
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrRhC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73667000
_cell_length_b 6.65277999
_cell_length_c 3.77600500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.776005,
0.0324506903586039,
4.037788525423092
],
[
1.8880025,
1.487727173214553,
1.993813690848208
],
[
1.8880024999999998,
3.233416112568714,
0.7054326110765687
],
[
1.8880024999999998,
2.133978234334698,
-0.07734908539562911
]
] | [
[
3.776005,
0,
2.3121362184072005e-16
],
[
-2.3627011936852633e-16,
3.8585838714154446,
-1.3361181019035075
],
[
0,
0,
4.08336639
]
] | [
59,
45,
6,
6
] | [
1,
1,
1
] | -0.258134 | 0 | 0.065755 | 38 | 38 | [
"Pr",
"Rh",
"C"
] |
mp-765457 | mp-765457 | LiMnF3 | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19547800
_cell_length_b 5.97720700
_cell_length_c 8.33816400
_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_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19547800
_cell_length_b 5.97720700
_cell_length_c 8.33816400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.03901618003,
3.862214143499,
6.253623000000001
],
[
2.75420081997,
0.8736106434990001,
6.253623000000001
],
[
2.4412771800299993,
5.103596356501,
2.0845410000000006
],
[
0.15646181996999983,
2.114992856501,
2.084541
],
[
0,
0,
0
],
... | [
[
5.195478,
0,
3.1813127513702457e-16
],
[
-3.659983710195577e-16,
5.977207,
3.659983710195577e-16
],
[
0,
0,
8.338164
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.007715 | 2.9514 | 0.039657 | 62 | 62 | [
"F",
"Li",
"Mn"
] |
mp-1186584 | mp-1186584 | PmHo3 | # generated using pymatgen
data_PmHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17296162
_cell_length_b 6.17296162
_cell_length_c 6.17296162
_cell_angle_alpha 131.92874101
_cell_angle_beta 131.92874101
_cell_angle_gamma 70.34159602
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02855200
_cell_length_b 5.02855200
_cell_length_c 10.09203400
_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
],
[
3.2160478460898,
1.1251962244085736,
1.0383281754250229
],
[
0.4630673828221406,
3.3755886732257205,
1.0383281754448894
],
[
1.8395576144559702,
2.250392448817147,
-2.048152634565044
]
] | [
[
4.5925380777236295,
0,
-2.04815263458491
],
[
-0.9134228488116889,
4.5007848976342935,
-2.0481526345451777
],
[
0,
0,
6.17296162
]
] | [
61,
67,
67,
67
] | [
1,
1,
1
] | 0.024669 | 0 | 0.024669 | 139 | 139 | [
"Ho",
"Pm"
] |
mp-567306 | mp-567306 | Li3Ga7 | # generated using pymatgen
data_Li3Ga7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63591904
_cell_length_b 7.63591904
_cell_length_c 7.63591832
_cell_angle_alpha 68.30289626
_cell_angle_beta 68.30289626
_cell_angle_gamma 68.30289774
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Ga7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57333972
_cell_length_b 8.57333972
_cell_length_c 17.44301713
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.982310648345242,
0.8115796704068601,
2.7364992399351085
],
[
1.8563349971177956,
3.615450184944786,
2.7364992399351094
],
[
7.153600831491743,
3.216143532178907,
10.545414408489188
],
[
1.0703623565671552,
0.8115796704068616,
4.71185182592815
],
[
... | [
[
7.094923803205166,
0,
2.8229976642121484
],
[
1.915012025404373,
6.831593717123692,
2.8229976642121484
],
[
0,
0,
7.63591832
]
] | [
3,
3,
3,
3,
3,
3,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.214627 | 0 | 0.010212 | 166 | 166 | [
"Ga",
"Li"
] |
mp-1018096 | mp-1018096 | Ba2NF | # generated using pymatgen
data_Ba2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16592015
_cell_length_b 7.16592015
_cell_length_c 7.16591943
_cell_angle_alpha 32.73958911
_cell_angle_beta 32.73958911
_cell_angle_gamma 32.73958922
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Ba2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03922389
_cell_length_b 4.03922389
_cell_length_c 20.32751055
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.281857874959572,
2.614451753895712,
6.920886095778212
],
[
1.3641708848238252,
0.8329466008898742,
2.521826790810498
],
[
2.8230143798916987,
1.7236991773927934,
4.721356443294354
],
[
0,
0,
0
]
] | [
[
3.8754847021500547,
0,
1.138396728294355
],
[
1.7705440576333424,
3.447398354785586,
1.1383967282943535
],
[
0,
0,
7.16591943
]
] | [
56,
56,
7,
9
] | [
1,
1,
1
] | -1.907965 | 1.1299 | 0.010371 | 166 | 166 | [
"Ba",
"N",
"F"
] |
mp-1079868 | mp-1079868 | CeAlCu | # generated using pymatgen
data_CeAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07098643
_cell_length_b 7.07098643
_cell_length_c 4.12516400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000400
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07098643
_cell_length_b 7.07098643
_cell_length_c 4.12516400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0625820000000012,
3.553256143256672,
5.019513204567114
],
[
2.062582000000001,
2.5703974881143585,
1.4840199209506355
],
[
2.062582000000002,
6.123653631371031,
0.56745415950561
],
[
5.390200547136164e-16,
1.4078892063885127,
-0.8128451467714385
],
... | [
[
4.125164,
0,
2.525934444278946e-16
],
[
2.3444828616137476e-15,
6.123653631371031,
-3.535492787488319
],
[
0,
0,
7.070986429999999
]
] | [
58,
58,
58,
13,
13,
13,
29,
29,
29
] | [
1,
1,
1
] | -0.323499 | 0 | 0 | 189 | 189 | [
"Al",
"Ce",
"Cu"
] |
mp-1209212 | mp-1209212 | RbHfCdF7 | # generated using pymatgen
data_RbHfCdF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61844890
_cell_length_b 6.61844890
_cell_length_c 8.61647000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.31186934
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbHfCdF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88551800
_cell_length_b 11.30509200
_cell_length_c 8.61647000
_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
],
[
0,
0,
4.308235
],
[
-0.0675949594362431,
4.072224741253833,
2.1541175000000004
],
[
3.649276927302111,
1.808414037127973,
6.4623525
],
[
3.63329754509993,
1.818146494306195,
2.1541175000000004
],
[
-0.0516155772340613... | [
[
6.6184489,
0,
4.05263113035266e-16
],
[
-3.036766932134131,
5.880638778381806,
4.05263113035266e-16
],
[
0,
0,
8.61647
]
] | [
37,
37,
72,
72,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.501423 | 4.9805 | 0 | 63 | 63 | [
"Cd",
"F",
"Hf",
"Rb"
] |
mp-1215216 | mp-1215216 | ZrNbAl6 | # generated using pymatgen
data_ZrNbAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90061200
_cell_length_b 3.90061200
_cell_length_c 8.87813500
_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_ZrNbAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90061200
_cell_length_b 3.90061200
_cell_length_c 8.87813500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9503059999999999,
1.950306,
4.4390675
],
[
0,
0,
0
],
[
1.9503059999999999,
1.950306,
2.388436000257878e-16
],
[
0,
0,
4.4390675
],
[
-1.194218000128939e-16,
1.950306,
2.1651196605850003
],
[
1.950306,
0,
6.7130153394150... | [
[
3.900612,
0,
2.388436000257878e-16
],
[
-2.388436000257878e-16,
3.900612,
2.388436000257878e-16
],
[
0,
0,
8.878135
]
] | [
40,
41,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.438638 | 0 | 0.019157 | 123 | 123 | [
"Al",
"Nb",
"Zr"
] |
mp-997055 | mp-997055 | CuBiO2 | # generated using pymatgen
data_CuBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74372822
_cell_length_b 6.74372822
_cell_length_c 6.74372822
_cell_angle_alpha 145.77921736
_cell_angle_beta 126.81929937
_cell_angle_gamma 64.77526205
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96819400
_cell_length_b 6.03710000
_cell_length_c 11.38939600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1905055376996887,
3.860517904957748,
3.6204834710804628
],
[
-0.22980447787695227,
1.4735604940354734,
-0.7465093631625056
],
[
0.4831404853808938,
4.286828118762084,
1.5694598257473722
],
[
2.4775605744418425,
1.047250280231137,
1.304514282170585
],... | [
[
3.792560427929451,
0,
-1.1674969025484054
],
[
-0.8318593681067145,
5.3340783989932214,
-2.702257209533638
],
[
0,
0,
6.74372822
]
] | [
29,
29,
83,
83,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.22938 | 0.7979 | 0.040635 | 71 | 71 | [
"Cu",
"Bi",
"O"
] |
mp-1087235 | mp-1087235 | TbNiGe3 | # generated using pymatgen
data_TbNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93962553
_cell_length_b 10.93962553
_cell_length_c 4.08710800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.44601691
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TbNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09113200
_cell_length_b 21.49335399
_cell_length_c 4.08710800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.043554,
3.339799816933814,
6.606496119050065
],
[
2.0435539999999994,
0.6791745093468168,
3.568141569896161
],
[
4.087108,
2.4520726918476434,
1.9426932021963463
],
[
4.087108,
1.566901634432987,
8.23194448674988
],
[
4.087108000000001,
2.8... | [
[
4.087108,
0,
2.50263186498477e-16
],
[
6.463003642560781e-16,
4.01897432628063,
-0.7649878410537756
],
[
0,
0,
10.93962553
]
] | [
65,
65,
28,
28,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.580407 | 0 | 0 | 65 | 65 | [
"Ge",
"Ni",
"Tb"
] |
mp-1095657 | mp-1095657 | TbSb2 | # generated using pymatgen
data_TbSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35313264
_cell_length_b 4.35313264
_cell_length_c 17.76695300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.07196107
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15239200
_cell_length_b 6.16012400
_cell_length_c 17.76695300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7896513339007587,
1.5654462065096313,
15.803633625688
],
[
1.5689486547055769,
2.7876830001108877,
1.9633193743120005
],
[
3.742781300402409,
0.6111183968006282,
6.920157125688001
],
[
0.6158186882039266,
3.7420108098198903,
10.846795874312
],
[
... | [
[
4.35313264,
0,
2.6655249769199337e-16
],
[
0.00546734860633561,
4.353129206620519,
2.6655249769199337e-16
],
[
0,
0,
17.766953
]
] | [
65,
65,
65,
65,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.868532 | 0 | 0.019179 | 64 | 64 | [
"Sb",
"Tb"
] |
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