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-1518341 | mp-1518341 | Sr2CrSbO6 | # generated using pymatgen
data_Sr2CrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65529324
_cell_length_b 5.65529324
_cell_length_c 5.65529324
_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_Sr2CrSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99779240
_cell_length_b 7.99779240
_cell_length_c 7.99779240
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.897627611690407,
3.4631456959527607,
8.48293986
],
[
1.6325425372301352,
1.15438189865092,
2.82764662
],
[
0,
0,
0
],
[
3.2650850744602713,
2.30876379730184,
5.655293240000001
],
[
2.4539301288551805,
3.4559101225625684,
4.2503316614012... | [
[
4.897627611690406,
0,
2.8276466200000003
],
[
1.6325425372301354,
4.617527594603682,
2.8276466200000003
],
[
0,
0,
5.65529324
]
] | [
38,
38,
24,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.646887 | 1.35 | 0.027231 | 225 | 225 | [
"Cr",
"O",
"Sb",
"Sr"
] |
mp-529 | mp-529 | SmMg2 | # generated using pymatgen
data_SmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09857254
_cell_length_b 6.09857254
_cell_length_c 6.09857254
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62468400
_cell_length_b 8.62468400
_cell_length_c 8.62468400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.5210124976414594,
2.4897318137248585,
6.098572540000001
],
[
1.7605062488207297,
1.2448659068624295,
3.0492862700000005
],
[
3.521012497641459,
4.357030674018503,
9.147858809999999
],
[
6.161771870872554,
4.357030674018503,
7.623215675
],
[
6.1... | [
[
5.28151874646219,
0,
3.049286269999999
],
[
1.7605062488207288,
4.979463627449718,
3.0492862700000005
],
[
0,
0,
6.098572539999999
]
] | [
62,
62,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.087568 | 0 | 0.015861 | 227 | 227 | [
"Mg",
"Sm"
] |
mp-8759 | mp-8759 | Cs2ZrO3 | # generated using pymatgen
data_Cs2ZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95290938
_cell_length_b 6.95290938
_cell_length_c 6.02438200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.42522662
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2ZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83376200
_cell_length_b 11.48929799
_cell_length_c 6.02438200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5060954999999998,
3.3462458437298093,
0.017158290927029498
],
[
4.5182865,
3.126183254393613,
4.395945896492797
],
[
4.5182865,
5.23411749064135,
1.3043681072094568
],
[
1.5060955,
1.2383116074820713,
3.1087360802103685
],
[
1.5060954999999996,... | [
[
6.024382,
0,
3.688870066570465e-16
],
[
-3.9632197888625194e-16,
6.472429098123422,
-2.5398051925801752
],
[
0,
0,
6.95290938
]
] | [
55,
55,
55,
55,
40,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.733471 | 4.0577 | 0 | 63 | 63 | [
"Cs",
"O",
"Zr"
] |
mp-1215583 | mp-1215583 | Zn4CoSe5 | # generated using pymatgen
data_Zn4CoSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98199878
_cell_length_b 6.98199878
_cell_length_c 9.87281514
_cell_angle_alpha 61.94085469
_cell_angle_beta 61.94085469
_cell_angle_gamma 33.69575098
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn4CoSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.36463001
_cell_length_b 4.04720800
_cell_length_c 9.87281514
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.43778300
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.693985878248528,
1.3017181960495818,
6.338344062144968
],
[
1.4561916728950133,
2.598822038870617,
2.6948021119498238
],
[
4.147863035901995,
3.9236969679071048,
9.043200653391645
],
[
2.9119094396840444,
5.244369306113624,
5.391662918111602
],
[
... | [
[
3.944057387987277,
0,
0.9079118538627561
],
[
1.6599593594950122,
6.535911088598261,
1.809615464866693
],
[
0,
0,
9.020640354254917
]
] | [
30,
30,
30,
30,
27,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.792349 | 0.0416 | 0.071811 | 8 | 8 | [
"Co",
"Se",
"Zn"
] |
mp-1226245 | mp-1226245 | CrFeP2 | # generated using pymatgen
data_CrFeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06820100
_cell_length_b 5.27295600
_cell_length_c 5.89749900
_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_CrFeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06820100
_cell_length_b 5.27295600
_cell_length_c 5.89749900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5341004999999999,
2.60821495584,
0.29902678929600024
],
[
1.5341004999999999,
5.24469295584,
5.598472210704
],
[
-1.6333202735958267e-16,
2.6674144328519995,
2.626244767185
],
[
-1.894310173461941e-18,
0.030936432851999998,
3.2712542328149996
],
[
... | [
[
3.068201,
0,
1.878731266895354e-16
],
[
-3.228754343722415e-16,
5.272956,
3.228754343722415e-16
],
[
0,
0,
5.897499
]
] | [
24,
24,
26,
26,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.553192 | 0 | 0.015353 | 26 | 26 | [
"Cr",
"Fe",
"P"
] |
mp-8120 | mp-8120 | NdCuSi | # generated using pymatgen
data_NdCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21444488
_cell_length_b 4.21444488
_cell_length_c 7.92636700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998234
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21444488
_cell_length_b 4.21444488
_cell_length_c 7.92636700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.9631835
],
[
0,
0,
0
],
[
2.1072230024825607,
1.216605334726582,
5.944775250000001
],
[
8.802423232917534e-16,
2.433210669453164,
1.9815917500000007
],
[
8.802423232917534e-16,
2.433210669453164,
5.94477525
],
[
2.10722300... | [
[
4.2144460049651205,
0,
1.193855388658351e-15
],
[
-2.107223002482559,
3.6498160041797454,
2.580603216237476e-16
],
[
0,
0,
7.926367
]
] | [
60,
60,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.592956 | 0 | 0 | 194 | 194 | [
"Cu",
"Nd",
"Si"
] |
mp-1111173 | mp-1111173 | K3InCl6 | # generated using pymatgen
data_K3InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78054199
_cell_length_b 7.78054199
_cell_length_c 7.78054199
_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_K3InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00334800
_cell_length_b 11.00334800
_cell_length_c 11.00334800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2460490061838425,
1.5881964831499,
3.890270994999999
],
[
6.738147018551529,
4.764589449449704,
11.670812984999998
],
[
4.492098012367686,
3.1763929662998027,
7.780541989999998
],
[
0,
0,
0
],
[
3.281374279780308,
4.888614889211846,
5.6... | [
[
6.73814701855153,
0,
3.890270994999999
],
[
2.2460490061838416,
6.3527859325996054,
3.8902709949999985
],
[
0,
0,
7.780541989999999
]
] | [
19,
19,
19,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.956146 | 3.6787 | 0.064671 | 225 | 225 | [
"Cl",
"In",
"K"
] |
mp-561102 | mp-561102 | InBiO3 | # generated using pymatgen
data_InBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67835500
_cell_length_b 6.09561000
_cell_length_c 8.20360800
_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_InBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67835500
_cell_length_b 6.09561000
_cell_length_c 8.20360800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8391775,
0,
4.101804
],
[
2.8391775,
0,
1.7384948187930923e-16
],
[
-1.8662423188376493e-16,
3.047805,
1.8662423188376493e-16
],
[
-1.8662423188376493e-16,
3.047805,
4.101804
],
[
0.06871377385499965,
5.82017376654,
2.0509020000000002
... | [
[
5.678355,
0,
3.4769896375861845e-16
],
[
-3.7324846376752985e-16,
6.09561,
3.7324846376752985e-16
],
[
0,
0,
8.203608
]
] | [
49,
49,
49,
49,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.779472 | 2.3887 | 0.039923 | 62 | 62 | [
"Bi",
"In",
"O"
] |
mp-862841 | mp-862841 | LiPm2Os | # generated using pymatgen
data_LiPm2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02731850
_cell_length_b 5.02731850
_cell_length_c 5.02731850
_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_LiPm2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10970201
_cell_length_b 7.10970201
_cell_length_c 7.10970201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9025236892769857,
2.0523941832423525,
5.0273185
],
[
4.353785533915478,
3.078591274863528,
7.54097775
],
[
1.4512618446384926,
1.0261970916211756,
2.5136592499999986
],
[
0,
0,
0
]
] | [
[
4.353785533915478,
0,
2.5136592500000003
],
[
1.4512618446384928,
4.104788366484704,
2.5136592500000003
],
[
0,
0,
5.027318499999999
]
] | [
3,
61,
61,
76
] | [
1,
1,
1
] | -0.114661 | 0 | 0 | 225 | 225 | [
"Li",
"Pm",
"Os"
] |
mp-568342 | mp-568342 | TbCl | # generated using pymatgen
data_TbCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82690830
_cell_length_b 9.82690830
_cell_length_c 9.82690864
_cell_angle_alpha 22.04928160
_cell_angle_beta 22.04928160
_cell_angle_gamma 22.04928315
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75842181
_cell_length_b 3.75842181
_cell_length_c 28.75301646
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6432924129211143,
0.38080495634870937,
6.525037861617094
],
[
4.820283990750593,
2.8534271473076696,
4.7393260015805305
],
[
3.331683427382604,
1.9722315025775563,
2.5530588523606106
],
[
2.131892976289104,
1.2620006010788227,
8.711305010837016
]
] | [
[
3.6890601906829326,
0,
0.7187276115988139
],
[
1.7745162129887753,
3.234232103656379,
0.7187276115988138
],
[
0,
0,
9.82690864
]
] | [
65,
65,
17,
17
] | [
1,
1,
1
] | -1.764643 | 0.0215 | 0.072723 | 166 | 166 | [
"Cl",
"Tb"
] |
mp-755137 | mp-755137 | BiO2 | # generated using pymatgen
data_BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29478770
_cell_length_b 4.29478770
_cell_length_c 6.60244156
_cell_angle_alpha 71.76423689
_cell_angle_beta 71.76423689
_cell_angle_gamma 89.82582256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | # generated using pymatgen
data_BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08297200
_cell_length_b 6.06450800
_cell_length_c 6.60244156
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.22361485
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
0.1541101337500756,
3.5317267450276324,
2.994568920868123
],
[
3.4959256251162496,
0.5247358940681526,
6.295789700868124
],
[
0.17359952758886846,
1.2801263102579306,
2.922695463504812
],
[
1.2547653158925316,
0.3072851578367839,
6.223916243504812
],
... | [
[
4.079090199465818,
0,
1.3439585308681232
],
[
-0.4290544405994929,
4.056462639095785,
1.3439585308681232
],
[
0,
0,
6.60244156
]
] | [
83,
83,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.43523 | 0 | 0.024534 | 15 | 15 | [
"Bi",
"O"
] |
mp-1095516 | mp-1095516 | KFe2Se3 | # generated using pymatgen
data_KFe2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30946859
_cell_length_b 7.30946859
_cell_length_c 5.35946100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.90317685
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KFe2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11016601
_cell_length_b 11.43320601
_cell_length_c 5.35946100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.339865249999999,
4.748180211222691,
1.3505296993323
],
[
4.01959575,
2.3767156297287366,
4.326704126980316
],
[
5.359461,
1.0232419161982391,
0.8153359359658865
],
[
2.6797305,
1.0232419161982391,
0.8153359359658864
],
[
-3.736185474226939e-16,... | [
[
5.359461,
0,
3.281723379402536e-16
],
[
-4.3627404429397284e-16,
7.124895840951429,
-1.6322347636873848
],
[
0,
0,
7.30946859
]
] | [
19,
19,
26,
26,
26,
26,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.735117 | 0 | 0.027977 | 63 | 63 | [
"Fe",
"K",
"Se"
] |
mp-1382 | mp-1382 | Ce3S4 | # generated using pymatgen
data_Ce3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39333508
_cell_length_b 7.39333508
_cell_length_c 7.39333508
_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_Ce3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53708800
_cell_length_b 8.53708800
_cell_length_c 8.53708800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
5.663533819305329,
0.7545791017882173,
3.080556282445548
],
[
3.0495951334721,
3.7728955089410867,
3.0805562828552944
],
[
-1.3069693429166156,
5.282053712517522,
1.8483337702048726
],
[
-1.3861413773587042e-15,
1.5091582035764353,
1.848333769999999
],... | [
[
6.970503162221943,
0,
-2.4644450277593255
],
[
-3.4852515811109726,
6.036632814305738,
-2.464445026120338
],
[
0,
0,
7.39333508
]
] | [
58,
58,
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.311154 | 0 | 0.008399 | 220 | 220 | [
"Ce",
"S"
] |
mp-1018764 | mp-1018764 | Li3HoSb2 | # generated using pymatgen
data_Li3HoSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54263808
_cell_length_b 4.54263808
_cell_length_c 7.14971900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000116
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li3HoSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54263808
_cell_length_b 4.54263808
_cell_length_c 7.14971900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-4.641708499176459e-16,
2.6226933336472826,
4.639609952918001
],
[
2.271319000176068,
1.3113466668236413,
2.510109047082
],
[
0,
0,
3.5748595
],
[
0,
0,
0
],
[
-4.641708499176459e-16,
2.6226933336472826,
1.7600391765109997
],
[
2.... | [
[
4.542638000352137,
0,
1.2868246144464435e-15
],
[
-2.27131900017607,
3.9340400004709233,
2.781563592178439e-16
],
[
0,
0,
7.149719
]
] | [
3,
3,
3,
67,
51,
51
] | [
1,
1,
1
] | -0.872063 | 0 | 0 | 164 | 164 | [
"Li",
"Ho",
"Sb"
] |
mp-1080526 | mp-1080526 | Zr6Ga2Fe | # generated using pymatgen
data_Zr6Ga2Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88573712
_cell_length_b 7.88573712
_cell_length_c 3.35812100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000942
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr6Ga2Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88573712
_cell_length_b 7.88573712
_cell_length_c 3.35812100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.679060500000002,
5.131510624660457,
2.962680165392904
],
[
1.6790605000000027,
6.829248025238763,
-1.9824889606454108
],
[
1.6790605000000007,
1.697737400578306,
-0.9801889591538334
],
[
3.358121000000001,
2.7546318249642576,
1.5903880295135644
],
... | [
[
3.358121,
0,
2.0562560668997546e-16
],
[
2.6146245226637808e-15,
6.829248025238763,
-3.942867437203171
],
[
0,
0,
7.885737120000001
]
] | [
40,
40,
40,
40,
40,
40,
31,
31,
26
] | [
1,
1,
1
] | -0.368475 | 0 | 0 | 189 | 189 | [
"Fe",
"Ga",
"Zr"
] |
mp-1112573 | mp-1112573 | Cs2LiYF6 | # generated using pymatgen
data_Cs2LiYF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33684773
_cell_length_b 6.33684773
_cell_length_c 6.33684773
_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_Cs2LiYF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96165600
_cell_length_b 8.96165600
_cell_length_c 8.96165600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.487871114093753,
3.8805108790534666,
9.505271595000002
],
[
1.829290371364585,
1.2935036263511566,
3.168423865000002
],
[
3.658580742729169,
2.587007252702311,
6.336847730000001
],
[
0,
0,
0
],
[
1.8053193503382228,
1.2765535548314502,
... | [
[
5.487871114093753,
0,
3.168423865000001
],
[
1.8292903713645847,
5.174014505404622,
3.1684238650000007
],
[
0,
0,
6.33684773
]
] | [
55,
55,
3,
39,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.571902 | 7.2669 | 0.015689 | 225 | 225 | [
"Cs",
"F",
"Li",
"Y"
] |
mp-681 | mp-681 | EuZn2 | # generated using pymatgen
data_EuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85623425
_cell_length_b 5.85623425
_cell_length_c 5.85623425
_cell_angle_alpha 132.97255802
_cell_angle_beta 100.14594945
_cell_angle_gamma 98.17492722
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67290800
_cell_length_b 7.51719600
_cell_length_c 7.67056800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
3.6099946670142304,
4.289072804537673,
3.415483310165544
],
[
2.7740757576133612,
1.0797913219917177,
5.336706871240517
],
[
1.5381484107144883,
2.1338818914097386,
2.321050472433339
],
[
4.845922013913104,
3.2349822351196513,
6.431139708972721
],
[
... | [
[
4.284891015424045,
0,
1.8643438978049927
],
[
2.099179409203546,
5.368864126529391,
1.0316120344949093
],
[
0,
0,
5.8562342491061585
]
] | [
63,
63,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.298192 | 0 | 0 | 74 | 74 | [
"Eu",
"Zn"
] |
mp-1077029 | mp-1077029 | SmAsSe | # generated using pymatgen
data_SmAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96647100
_cell_length_b 3.96647100
_cell_length_c 9.00667700
_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_SmAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96647100
_cell_length_b 3.96647100
_cell_length_c 9.00667700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9832355,
0,
2.494921582416
],
[
-1.2143815035152004e-16,
1.9832355,
6.511755417583999
],
[
1.9832354999999997,
1.9832355,
2.428763007030401e-16
],
[
0,
0,
0
],
[
1.9832355,
0,
5.626750328887001
],
[
-1.2143815035152004e-16,
... | [
[
3.966471,
0,
2.428763007030401e-16
],
[
-2.428763007030401e-16,
3.966471,
2.428763007030401e-16
],
[
0,
0,
9.006677
]
] | [
62,
62,
33,
33,
34,
34
] | [
1,
1,
1
] | -1.589312 | 0 | 0.023904 | 129 | 129 | [
"As",
"Se",
"Sm"
] |
mp-1173957 | mp-1173957 | Li3Mn2CoO6 | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07575500
_cell_length_b 5.13084117
_cell_length_c 7.64248299
_cell_angle_alpha 76.21344266
_cell_angle_beta 82.17592826
_cell_angle_gamma 77.27291447
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07575500
_cell_length_b 5.13084117
_cell_length_c 7.64248299
_cell_angle_alpha 76.21344266
_cell_angle_beta 82.17592826
_cell_angle_gamma 77.27291447
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.5435413612634092,
2.3991263161322722,
7.1205970152113975
],
[
0.4864850814316102,
2.443555033756024,
4.43259559901159
],
[
2.476550782304512,
2.487983751379776,
2.163302260989476
],
[
1.9961073155668252,
0.009911059216914432,
5.386771790738186
],
[... | [
[
3.0471219807047007,
0,
0.4187080781776935
],
[
0.9729701628632204,
4.887110067512048,
1.2227082080231797
],
[
0,
0,
7.64248299
]
] | [
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.967635 | 0.7244 | 0.056441 | 2 | 2 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-31083 | mp-31083 | PrSi2Ru | # generated using pymatgen
data_PrSi2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08317600
_cell_length_b 4.52641600
_cell_length_c 8.34538141
_cell_angle_alpha 78.06297621
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrSi2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52641600
_cell_length_b 4.08317600
_cell_length_c 8.34538141
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.93702379
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.062382,
1.8391660210289316,
6.287874554319043
],
[
1.0207939999999998,
2.589368651650106,
1.1212790746706065
],
[
3.062382,
2.9582833040229604,
3.4735711121516513
],
[
1.020794,
1.4702513686560774,
3.9355825168379983
],
[
1.0207939999999998,
... | [
[
4.083176,
0,
2.5002242093776464e-16
],
[
-2.7116954059047275e-16,
4.428534672679038,
-0.9362277810103508
],
[
0,
0,
8.34538141
]
] | [
59,
59,
14,
14,
14,
14,
44,
44
] | [
1,
1,
1
] | -0.793919 | 0 | 0 | 11 | 11 | [
"Pr",
"Ru",
"Si"
] |
mp-4355 | mp-4355 | YTiO3 | # generated using pymatgen
data_YTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34770600
_cell_length_b 5.71762200
_cell_length_c 7.70200900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34770600
_cell_length_b 5.71762200
_cell_length_c 7.70200900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0.11860142366799967,
5.308720545048001,
5.77650675
],
[
2.792454423668,
3.2677124549520005,
1.9255022500000005
],
[
2.555251576332,
2.449909545048,
5.77650675
],
[
5.229104576331999,
0.40890145495200003,
1.9255022500000005
],
[
-1.750516870258622... | [
[
5.347706,
0,
3.2745255178405475e-16
],
[
-3.501033740517244e-16,
5.717622,
3.501033740517244e-16
],
[
0,
0,
7.702009
]
] | [
39,
39,
39,
39,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.611305 | 0 | 0.057953 | 62 | 62 | [
"Y",
"Ti",
"O"
] |
mp-1219218 | mp-1219218 | Sm2VFe16 | # generated using pymatgen
data_Sm2VFe16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42828802
_cell_length_b 6.42828802
_cell_length_c 6.42828771
_cell_angle_alpha 82.77692623
_cell_angle_beta 82.77692623
_cell_angle_gamma 82.77692326
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2VFe16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50026403
_cell_length_b 8.50026403
_cell_length_c 12.45562138
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.418614255160021,
2.162007223262953,
2.7444929619907903
],
[
4.643336399869651,
4.150693652425273,
5.268969221697889
],
[
6.445081796117138,
5.761279777458308,
7.313477786364962
],
[
4.678280793171416,
4.18193056032399,
2.070185590596441
],
[
4.... | [
[
6.377274074519866,
0,
0.8082464021152895
],
[
0.7122761997274497,
6.33737226591945,
0.8082464021152894
],
[
0,
0,
6.42828771
]
] | [
62,
62,
23,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.00864 | 0 | 0.018374 | 160 | 160 | [
"Fe",
"Sm",
"V"
] |
mp-644607 | mp-644607 | CO2 | # generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23287700
_cell_length_b 4.23287700
_cell_length_c 5.23216300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2... | # generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23287700
_cell_length_b 4.23287700
_cell_length_c 5.23216300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2... | [
[
2.1164385,
2.1164385,
2.6160815000000004
],
[
0,
0,
0
],
[
2.947085583849,
1.285791416151,
2.6160815000000004
],
[
1.2857914161509998,
2.947085583849,
2.6160815000000004
],
[
3.402229916151,
3.402229916151,
4.1665299767776904e-16
],
[... | [
[
4.232877,
0,
2.591889634617226e-16
],
[
-2.591889634617226e-16,
4.232877,
2.591889634617226e-16
],
[
0,
0,
5.232163
]
] | [
6,
6,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.759141 | 6.3188 | 0.010983 | 136 | 136 | [
"C",
"O"
] |
mp-20741 | mp-20741 | ReO3 | # generated using pymatgen
data_ReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56887197
_cell_length_b 6.56887197
_cell_length_c 6.56887197
_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_ReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58508000
_cell_length_b 7.58508000
_cell_length_c 7.58508000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re... | [
[
1.5482979718780743,
2.6817307519541758,
1.094811994757297
],
[
-1.5482979718780745,
2.6817307519541758,
-1.094811994757297
],
[
3.0965959437561486,
5.3634615039083515,
-1.0948119954854065
],
[
-4.440892098500626e-16,
5.3634615039083515,
3.284435985
],
... | [
[
6.193191887512298,
0,
-2.1896239909708113
],
[
-3.0965959437561494,
5.3634615039083515,
-2.1896239895145944
],
[
0,
0,
6.56887197
]
] | [
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.133507 | 0 | 0.001879 | 204 | 204 | [
"Re",
"O"
] |
mp-980150 | mp-980150 | Th2ZnTc | # generated using pymatgen
data_Th2ZnTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11930743
_cell_length_b 5.11930743
_cell_length_c 5.11930743
_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_Th2ZnTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23979400
_cell_length_b 7.23979400
_cell_length_c 7.23979400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.4334502841624275,
3.134922759984678,
7.678961144999999
],
[
1.4778167613874753,
1.0449742533282254,
2.559653714999999
],
[
0,
0,
0
],
[
2.9556335227749515,
2.089948506656451,
5.119307429999999
]
] | [
[
4.4334502841624275,
0,
2.5596537149999996
],
[
1.477816761387475,
4.179897013312905,
2.5596537149999996
],
[
0,
0,
5.11930743
]
] | [
90,
90,
30,
43
] | [
1,
1,
1
] | -0.119367 | 0 | 0.047235 | 225 | 225 | [
"Tc",
"Th",
"Zn"
] |
mp-1099761 | mp-1099761 | Sr2Cu2O5 | # generated using pymatgen
data_Sr2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86035634
_cell_length_b 8.86035634
_cell_length_c 8.86035634
_cell_angle_alpha 143.71196763
_cell_angle_beta 143.63961052
_cell_angle_gamma 52.31240086
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51834600
_cell_length_b 5.52897800
_cell_length_c 15.90603400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.19896177826832928,
3.204963570878619,
0.7003376756899677
],
[
4.474793485371901,
2.062737549771564,
4.701556879758805
],
[
3.1587556614943604,
0.5937315027278499,
0.6855842338119311
],
[
1.5149996021458696,
4.673969617922333,
4.716310321636841
],
[... | [
[
5.243956073898539,
0,
-1.718449090056131
],
[
-0.565309344670845,
5.2224641363015385,
-1.7250772175439806
],
[
0,
0,
8.86035634
]
] | [
38,
38,
38,
38,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.907258 | 0 | 0.036242 | 46 | 46 | [
"Cu",
"O",
"Sr"
] |
mp-983388 | mp-983388 | K3Hg | # generated using pymatgen
data_K3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60961700
_cell_length_b 6.60961700
_cell_length_c 6.60961700
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3... | # generated using pymatgen
data_K3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34741000
_cell_length_b 9.34741000
_cell_length_c 9.34741000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3... | [
[
5.72409623128549,
4.047547261306329,
9.9144255
],
[
1.908032077095163,
1.3491824204354426,
3.3048085
],
[
3.816064154190326,
2.6983648408708865,
6.609617
],
[
0,
0,
0
]
] | [
[
5.72409623128549,
0,
3.304808500000001
],
[
1.908032077095163,
5.396729681741773,
3.3048085000000005
],
[
0,
0,
6.609616999999999
]
] | [
19,
19,
19,
80
] | [
1,
1,
1
] | -0.060702 | 0 | 0.063293 | 225 | 225 | [
"K",
"Hg"
] |
mp-867773 | mp-867773 | DyMgCd2 | # generated using pymatgen
data_DyMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10400988
_cell_length_b 5.10400988
_cell_length_c 5.10400988
_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_DyMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21815999
_cell_length_b 7.21815999
_cell_length_c 7.21815999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9468014781645104,
2.0837033080206666,
5.1040098799999996
],
[
0,
0,
0
],
[
1.4734007390822546,
1.0418516540103329,
2.5520049399999998
],
[
4.420202217246765,
3.125554962031001,
7.65601482
]
] | [
[
4.420202217246765,
0,
2.5520049399999998
],
[
1.4734007390822543,
4.167406616041335,
2.5520049399999998
],
[
0,
0,
5.10400988
]
] | [
66,
12,
48,
48
] | [
1,
1,
1
] | -0.306631 | 0 | 0 | 225 | 225 | [
"Dy",
"Mg",
"Cd"
] |
mp-1113481 | mp-1113481 | Cs2InCuBr6 | # generated using pymatgen
data_Cs2InCuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73249832
_cell_length_b 7.73249832
_cell_length_c 7.73249832
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2InCuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93540400
_cell_length_b 10.93540400
_cell_length_c 10.93540400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2321799932801656,
1.5783896100773487,
3.8662491600000024
],
[
6.6965399798404945,
4.735168830232041,
11.598747480000002
],
[
0,
0,
0
],
[
4.46435998656033,
3.1567792201546947,
7.732498320000001
],
[
3.3666988679447676,
4.709106460990445,
... | [
[
6.696539979840495,
0,
3.8662491599999997
],
[
2.2321799932801634,
6.313558440309387,
3.866249160000001
],
[
0,
0,
7.73249832
]
] | [
55,
55,
49,
29,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.428407 | 0 | 0.012049 | 225 | 225 | [
"Br",
"Cs",
"Cu",
"In"
] |
mp-755021 | mp-755021 | ReO3 | # generated using pymatgen
data_ReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36596257
_cell_length_b 5.36596257
_cell_length_c 5.36596200
_cell_angle_alpha 59.80271171
_cell_angle_beta 59.80271171
_cell_angle_gamma 59.80272073
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re... | # generated using pymatgen
data_ReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34995349
_cell_length_b 5.34995349
_cell_length_c 13.16343302
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0949264077974323,
2.185191431711806,
5.349976290151649
],
[
0,
0,
0
],
[
3.9082828551501665,
1.210644127379838,
6.763504999933935
],
[
3.9916316471406277,
1.092595715855903,
4.080523999933935
],
[
4.559040819705688,
3.3958355590916445,
... | [
[
4.637793980091328,
0,
2.6669952901516494
],
[
1.5520588355035367,
4.370382863423612,
2.6669952901516494
],
[
0,
0,
5.365962
]
] | [
75,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.129774 | 0 | 0.005612 | 167 | 167 | [
"Re",
"O"
] |
mp-5769 | mp-5769 | Li3SbO4 | # generated using pymatgen
data_Li3SbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16676800
_cell_length_b 5.18878200
_cell_length_c 5.20487385
_cell_angle_alpha 71.35153594
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3SbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18878200
_cell_length_b 6.16676800
_cell_length_c 5.20487385
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.64846406
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0594289994408186,
2.465804502158789,
3.5347050828480002
],
[
0.4650379994408189,
2.465804502158789,
2.6320629171520014
],
[
2.227271498881638,
4.931609004317578,
2.3957462006240005
],
[
1.2971955,
3.7813704385257537e-17,
3.7710217993760002
],
[
... | [
[
5.188782,
0,
3.177212633886701e-16
],
[
-1.664315001118362,
4.931609004317578,
3.1870660501841307e-16
],
[
0,
0,
6.166768
]
] | [
3,
3,
3,
3,
3,
3,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.213718 | 3.0588 | 0 | 13 | 13 | [
"Li",
"O",
"Sb"
] |
mp-1208907 | mp-1208907 | Sm2Si5Rh3 | # generated using pymatgen
data_Sm2Si5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21539270
_cell_length_b 8.21539270
_cell_length_c 8.21539270
_cell_angle_alpha 138.47249389
_cell_angle_beta 105.48567961
_cell_angle_gamma 89.10414118
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm2Si5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82496800
_cell_length_b 9.94709001
_cell_length_c 11.70879401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.783498476096037,
6.808209580266723,
6.754403810739912
],
[
0.9462868195070538,
0.7725895639875281,
5.719519774428923
],
[
2.8406637167996136,
2.759016686953046,
8.938410450512432
],
[
4.8891215788034765,
4.821782457301205,
3.535513134656399
],
[
... | [
[
5.446637147062517,
0,
2.065041409033517
],
[
2.2831481485405747,
7.58079914425425,
2.1934894760411034
],
[
0,
0,
8.215392700094213
]
] | [
62,
62,
62,
62,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.972765 | 0 | 0 | 72 | 72 | [
"Rh",
"Si",
"Sm"
] |
mp-30754 | mp-30754 | LaTlPd | # generated using pymatgen
data_LaTlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04197642
_cell_length_b 8.04197642
_cell_length_c 4.03666100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000347
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaTlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04197642
_cell_length_b 8.04197642
_cell_length_c 4.03666100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0183305000000007,
2.848712190497524,
1.6447049800626468
],
[
2.0183305000000016,
4.1158434423350885,
-2.3762831531961766
],
[
2.0183305000000025,
6.96455563283261,
0.7315790167212699
],
[
4.036661000000001,
5.16989411458614,
2.9848401762100663
],
[... | [
[
4.036661,
0,
2.471741986446477e-16
],
[
2.6664279697798307e-15,
6.964555632832611,
-4.0209877882061305
],
[
0,
0,
8.04197642
]
] | [
57,
57,
57,
81,
81,
81,
46,
46,
46
] | [
1,
1,
1
] | -0.686968 | 0 | 0 | 189 | 189 | [
"La",
"Pd",
"Tl"
] |
mp-7631 | mp-7631 | SiC | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09488386
_cell_length_b 3.09488386
_cell_length_c 15.18453100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999693
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09488386
_cell_length_b 3.09488386
_cell_length_c 15.18453100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.5474420018060002,
0.8934160010217427,
2.536029260433999
],
[
9.692161150403793e-16,
1.7868320020434851,
10.128294760434
],
[
9.692161150403793e-16,
1.7868320020434851,
5.063904427720998
],
[
1.5474420018060002,
0.8934160010217427,
12.656169927721
],
... | [
[
3.094884003611999,
0,
8.767092853086145e-16
],
[
-1.5474420018059982,
2.6802480030652283,
1.8950698064409026e-16
],
[
0,
0,
15.184531
]
] | [
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.204518 | 2.1121 | 0.000203 | 186 | 186 | [
"Si",
"C"
] |
mp-1219220 | mp-1219220 | SiPN3 | # generated using pymatgen
data_SiPN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69664000
_cell_length_b 5.27599500
_cell_length_c 5.29304605
_cell_angle_alpha 60.27041811
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SiPN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27599500
_cell_length_b 4.69664000
_cell_length_c 5.29304605
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.72958189
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3308109260800003,
3.0908708034191608,
1.8133788921606149
],
[
4.679130926080001,
1.4906744816893214,
0.8632638937141396
],
[
2.3699480272000004,
0.02782830606174852,
1.7539967047727036
],
[
0.021628027200000104,
4.553716979046733,
0.9226460811020506
... | [
[
4.69664,
0,
2.875862571373713e-16
],
[
-2.805387384278375e-16,
4.581545285108482,
-2.6164032641252457
],
[
0,
0,
5.29304605
]
] | [
14,
14,
15,
15,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.869463 | 4.2131 | 0.016149 | 4 | 4 | [
"N",
"P",
"Si"
] |
mp-1179949 | mp-1179949 | NaHO | # generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62414926
_cell_length_b 5.62416846
_cell_length_c 5.62420174
_cell_angle_alpha 111.39222596
_cell_angle_beta 111.39510160
_cell_angle_gamma 105.69407712
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48253232
_cell_length_b 4.48253232
_cell_length_c 3.39668250
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | [
[
2.4374703965585343,
4.634584678719731,
-3.572343380576723
],
[
-1.3994909786843377,
2.317517127731414,
2.051130843409258
],
[
1.2188996440092452,
2.3174058922485865,
3.837744975500553
],
[
-0.18105852727442528,
4.634482712860473,
0.26512449747131633
],... | [
[
5.236521209112281,
0,
-2.051113518024441
],
[
-2.799161788875357,
4.634811784497172,
-1.5213427846626209
],
[
0,
0,
5.624149260000001
]
] | [
11,
11,
11,
11,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.537849 | 3.1277 | 0.013965 | 129 | 129 | [
"H",
"Na",
"O"
] |
mp-763934 | mp-763934 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91220281
_cell_length_b 5.91220281
_cell_length_c 7.53947703
_cell_angle_alpha 73.06038395
_cell_angle_beta 73.06038395
_cell_angle_gamma 74.27467259
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42630601
_cell_length_b 7.13872001
_cell_length_c 7.53947703
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.43762318
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4030275555829834,
2.768728881915727,
1.7226012513460403
],
[
5.778939722229689,
4.701788937776121,
4.099553650028313
],
[
3.4030275555829834,
2.768728881915727,
5.49233976634604
],
[
5.732025584348421,
4.663619241410031,
8.022495910071356
],
[
... | [
[
5.655686253270504,
0,
1.72260125134604
],
[
1.1503688578954623,
5.537457763831454,
1.72260125134604
],
[
0,
0,
7.53947703
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.748008 | 0.8106 | 0.026568 | 12 | 12 | [
"F",
"Mn",
"O"
] |
mp-11086 | mp-11086 | La2MgCu2 | # generated using pymatgen
data_La2MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93713300
_cell_length_b 7.93713300
_cell_length_c 3.91188400
_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_La2MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93713300
_cell_length_b 7.93713300
_cell_length_c 3.91188400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9559420000000003,
2.5936486989420002,
6.562215198942001
],
[
1.9559419999999996,
6.562215198942,
5.343484301058001
],
[
1.955942,
1.3749178010579999,
2.5936486989420002
],
[
1.9559419999999998,
5.343484301058,
1.3749178010580003
],
[
-2.4300461... | [
[
3.911884,
0,
2.3953381096178723e-16
],
[
-4.860092261428415e-16,
7.937133,
4.860092261428415e-16
],
[
0,
0,
7.937133
]
] | [
57,
57,
57,
57,
12,
12,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.196904 | 0 | 0 | 127 | 127 | [
"Cu",
"La",
"Mg"
] |
mp-1228525 | mp-1228525 | Ba2CuAg3(SnS4)2 | # generated using pymatgen
data_Ba2CuAg3(SnS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49502800
_cell_length_b 6.51544988
_cell_length_c 10.78688749
_cell_angle_alpha 79.89862519
_cell_angle_beta 79.66224728
_cell_angle_gamma 68.02750686
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Ba2CuAg3(SnS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49502800
_cell_length_b 6.51544988
_cell_length_c 10.78688749
_cell_angle_alpha 79.89862519
_cell_angle_beta 79.66224728
_cell_angle_gamma 68.02750686
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
8.649366677579215,
5.993107251001308,
2.3136830158286505
],
[
4.331772946850656,
3.0022381600193095,
6.532146026292587
],
[
7.816395659802182,
5.409433045495869,
6.425649916152056
],
[
5.166257015397963,
3.565100069751434,
2.4505142957353434
],
[
... | [
[
6.3895942749285295,
0,
1.1655358092244672
],
[
2.269606001613324,
5.9995087268128175,
1.1427470293681095
],
[
0,
0,
10.78688749
]
] | [
56,
56,
29,
47,
47,
47,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.013846 | 0.8774 | 0.009401 | 1 | 1 | [
"Ag",
"Ba",
"Cu",
"S",
"Sn"
] |
mp-1215560 | mp-1215560 | Zr3NbZn8 | # generated using pymatgen
data_Zr3NbZn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97812870
_cell_length_b 8.97812870
_cell_length_c 8.97812906
_cell_angle_alpha 33.72067648
_cell_angle_beta 33.72067648
_cell_angle_gamma 33.72068224
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr3NbZn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20802962
_cell_length_b 5.20802962
_cell_length_c 25.37893734
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.529798873038318,
2.7755690866173905,
3.009742696014264
],
[
0.01153776833695237,
0.007069601547919997,
8.940059062359914
],
[
3.6140827267376867,
2.2144771929096105,
6.031237885599782
],
[
0.9058452666053247,
0.555043654192538,
5.989203805581441
],
... | [
[
4.98415985269886,
0,
1.510536039721744
],
[
2.263182067497352,
4.4407044898994945,
1.510536039721744
],
[
0,
0,
8.97812906
]
] | [
40,
40,
40,
41,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.253488 | 0 | 0.015645 | 160 | 160 | [
"Nb",
"Zn",
"Zr"
] |
mp-1222258 | mp-1222258 | LuUB8 | # generated using pymatgen
data_LuUB8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03208310
_cell_length_b 7.03208310
_cell_length_c 3.95663400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.62789722
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LuUB8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.89022600
_cell_length_b 9.99921000
_cell_length_c 3.95663400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
-1.3719610768280153e-16,
2.2405824728945984,
4.766810833160954
],
[
-2.933689392438483e-16,
4.791078365584317,
2.18821009773125
],
[
-8.089628327676669e-17,
1.3211365649767726,
1.3067371525797506
],
[
-3.496687636498832e-16,
5.710524273502144,
5.64828377... | [
[
3.956634,
0,
2.4227395817487945e-16
],
[
-4.305650469266499e-16,
7.031660838478916,
-0.07706216910779681
],
[
0,
0,
7.0320831
]
] | [
71,
71,
92,
92,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.513155 | 0 | 0.019543 | 65 | 65 | [
"B",
"Lu",
"U"
] |
mp-672310 | mp-672310 | Th(GeRu)2 | # generated using pymatgen
data_Th(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85667774
_cell_length_b 5.85667774
_cell_length_c 5.85667774
_cell_angle_alpha 136.84525887
_cell_angle_beta 136.84525887
_cell_angle_gamma 62.67622364
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Th(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30767200
_cell_length_b 4.30767200
_cell_length_c 10.00453000
_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
],
[
1.241815544065237,
1.4539240632673076,
3.140090899522409
],
[
2.1374858654521933,
2.502579509112209,
-0.4517688177038779
],
[
0.531576992233436,
2.9673776792846387,
1.3441610410674578
],
[
2.8477244172839953,
0.9891258930948793,
... | [
[
4.005798129809275,
0,
-1.5841778294071196
],
[
-0.6264967202918436,
3.956503572379518,
-1.58417782877435
],
[
0,
0,
5.85667774
]
] | [
90,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.696164 | 0 | 0 | 139 | 139 | [
"Ge",
"Ru",
"Th"
] |
mp-865804 | mp-865804 | TaZnRh2 | # generated using pymatgen
data_TaZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39869633
_cell_length_b 4.39869633
_cell_length_c 4.39869633
_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_TaZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22069601
_cell_length_b 6.22069601
_cell_length_c 6.22069601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.539588510208919,
1.7957602569921682,
4.39869633
],
[
0,
0,
0
],
[
3.8093827653133783,
2.6936403854882522,
6.598044495000001
],
[
1.2697942551044594,
0.8978801284960837,
2.199348165
]
] | [
[
3.8093827653133783,
0,
2.1993481650000004
],
[
1.2697942551044596,
3.5915205139843365,
2.1993481650000004
],
[
0,
0,
4.39869633
]
] | [
73,
30,
45,
45
] | [
1,
1,
1
] | -0.539315 | 0 | 0 | 225 | 225 | [
"Ta",
"Zn",
"Rh"
] |
mp-1025207 | mp-1025207 | Ti(CrTe2)2 | # generated using pymatgen
data_Ti(CrTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41259598
_cell_length_b 7.41259598
_cell_length_c 7.07828012
_cell_angle_alpha 62.18007529
_cell_angle_beta 62.18007529
_cell_angle_gamma 30.97819703
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ti(CrTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.28676000
_cell_length_b 3.95914200
_cell_length_c 7.07828012
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.96549118
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
0.7351485571112456,
1.706296424303586,
2.6528199795417313
],
[
2.1647675020215664,
4.486572576457089,
0.39907476991135843
],
[
0.0561494314097457,
2.7786783919513063,
0.20261800426976878
],
[
2.8437666277230673,
3.414190608809367... | [
[
3.8153510395184926,
0,
-1.0573087632050473
],
[
-0.9154349803856799,
6.192869000760675,
-3.3033924673418613
],
[
0,
0,
7.41259598
]
] | [
22,
24,
24,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.604948 | 0 | 0.035926 | 12 | 12 | [
"Ti",
"Cr",
"Te"
] |
mp-203 | mp-203 | NiTe | # generated using pymatgen
data_NiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01946629
_cell_length_b 4.01946629
_cell_length_c 5.27086400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000477
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01946629
_cell_length_b 4.01946629
_cell_length_c 5.27086400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
0,
0,
2.635432
],
[
2.009733000101204,
1.1603200001508482,
3.953148000000001
],
[
8.156043248332528e-16,
2.3206400003016965,
1.3177160000000006
]
] | [
[
4.019466000202407,
0,
1.1386220485960141e-15
],
[
-2.0097330001012037,
3.480960000452545,
2.4612132631645936e-16
],
[
0,
0,
5.270864
]
] | [
28,
28,
52,
52
] | [
1,
1,
1
] | -0.399196 | 0 | 0.005062 | 194 | 194 | [
"Ni",
"Te"
] |
mp-1112158 | mp-1112158 | K2YCuCl6 | # generated using pymatgen
data_K2YCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31912087
_cell_length_b 7.31912087
_cell_length_c 7.31912087
_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_K2YCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35080000
_cell_length_b 10.35080000
_cell_length_c 10.35080000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.3385446067888624,
4.482027874313822,
10.978681305
],
[
2.112848202262954,
1.4940092914379413,
3.6595604350000013
],
[
0,
0,
0
],
[
4.225696404525909,
2.988018582875881,
7.319120870000001
],
[
5.26307951765859,
1.5209373149068188,
9.1159... | [
[
6.338544606788862,
0,
3.659560435000001
],
[
2.112848202262954,
5.976037165751762,
3.6595604350000004
],
[
0,
0,
7.319120869999999
]
] | [
19,
19,
39,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.106786 | 2.6468 | 0.06109 | 225 | 225 | [
"Cl",
"Cu",
"K",
"Y"
] |
mp-755896 | mp-755896 | ZnCrO4 | # generated using pymatgen
data_ZnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06760030
_cell_length_b 5.06760030
_cell_length_c 6.39011900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.04327441
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59080000
_cell_length_b 8.45371200
_cell_length_c 6.39011900
_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,
3.1950595
],
[
0.5417855890845025,
2.9931141357338946,
4.792589250000001
],
[
2.542222894808336,
1.6701396969062268,
1.5975297500000003
],
[
0.9574768914589097,
1.0255148033512198,
1.5975297500000003
],
[
0.5689... | [
[
5.0676003,
0,
3.1030102433765833e-16
],
[
-1.9835918161071608,
4.663253832640121,
3.1030102433765833e-16
],
[
0,
0,
6.390119
]
] | [
30,
30,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.692211 | 2.1593 | 0 | 63 | 63 | [
"Cr",
"O",
"Zn"
] |
mp-755463 | mp-755463 | Li3SbS3 | # generated using pymatgen
data_Li3SbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69386646
_cell_length_b 7.69386646
_cell_length_c 7.69386754
_cell_angle_alpha 55.26599640
_cell_angle_beta 55.26599640
_cell_angle_gamma 55.26599477
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3SbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13692835
_cell_length_b 7.13692835
_cell_length_c 19.49238405
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.421799156774128,
2.157240518026472,
8.09445921812077
],
[
4.06351211303446,
5.34982993165424,
5.157944158891994
],
[
3.891565761130618,
4.047064069083842,
10.063821906487394
],
[
4.7262663221501,
1.8446049910210658,
4.250352983647327
],
[
4.554... | [
[
6.322865952612809,
0,
3.31015367506736
],
[
2.2949661306679094,
5.891669060104908,
3.31015367506736
],
[
0,
0,
7.69386754
]
] | [
3,
3,
3,
3,
3,
3,
51,
51,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.133336 | 2.1066 | 0.038477 | 148 | 148 | [
"Li",
"S",
"Sb"
] |
mp-1185687 | mp-1185687 | MgSc5 | # generated using pymatgen
data_MgSc5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71150201
_cell_length_b 8.71150201
_cell_length_c 5.23285600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.14238662
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgSc5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30321200
_cell_length_b 17.10701200
_cell_length_c 5.23285600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7247096471858294,
2.616428,
3.753200409336605
],
[
3.240527083383327,
5.232856,
8.07087093487403
],
[
2.1679861250105947,
5.232856,
2.516286171684566
],
[
1.0806719198738208,
5.232856,
5.596694217855457
],
[
1.79533381327809,
2.616428,
... | [
[
3.2433033510518263,
0,
-0.6262530563010448
],
[
8.415074256096285e-16,
5.232856,
3.204200175399511e-16
],
[
0,
0,
8.71150201
]
] | [
12,
21,
21,
21,
21,
21
] | [
1,
1,
1
] | 0.01368 | 0 | 0.033064 | 38 | 38 | [
"Mg",
"Sc"
] |
mp-1222870 | mp-1222870 | LaMo6(SeS)4 | # generated using pymatgen
data_LaMo6(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69926800
_cell_length_b 6.70536820
_cell_length_c 6.76903752
_cell_angle_alpha 90.24427685
_cell_angle_beta 90.78126210
_cell_angle_gamma 90.10471612
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LaMo6(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69926800
_cell_length_b 6.70536820
_cell_length_c 6.76903752
_cell_angle_alpha 90.24427685
_cell_angle_beta 90.78126210
_cell_angle_gamma 90.10471612
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.024993050000414945,
0.06059575393163632,
0.01010649171058228
],
[
5.144593895305185,
3.72278667462636,
2.808101290448047
],
[
2.950435015282482,
2.7970603061359562,
1.5737917901766434
],
[
3.8927142573098203,
1.547300540639209,
3.733059529410178
],
... | [
[
6.698645213950682,
0,
-0.09134568101239794
],
[
0.012645974969806698,
6.705295333809485,
0.0285878170037035
],
[
0,
0,
6.76903752
]
] | [
57,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.115331 | 0 | 0.005895 | 1 | 1 | [
"La",
"Mo",
"S",
"Se"
] |
mp-977368 | mp-977368 | K2Dy4Cu4Se9 | # generated using pymatgen
data_K2Dy4Cu4Se9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45518570
_cell_length_b 7.45518570
_cell_length_c 16.51981366
_cell_angle_alpha 71.41021735
_cell_angle_beta 71.41021735
_cell_angle_gamma 32.04020648
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_K2Dy4Cu4Se9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.33132600
_cell_length_b 4.11488400
_cell_length_c 16.51981366
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.37021467
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0.5291112067230266,
1.4531749338161701,
11.778834214025387
],
[
5.490401638267117,
5.670895120827008,
5.598929342263114
],
[
2.1862142081957057,
4.555999529485515,
14.96347060151602
],
[
2.869519475711079,
5.37017387568041,
9.757350599336652
],
[
... | [
[
4.079892583033071,
0,
0.535487482370053
],
[
1.9396202619570737,
7.124070054643179,
1.0321302812273259
],
[
0,
0,
15.810145792691122
]
] | [
19,
19,
66,
66,
66,
66,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.506243 | 0.8171 | 0 | 12 | 12 | [
"Cu",
"Dy",
"K",
"Se"
] |
mp-1104890 | mp-1104890 | Tm2Te5 | # generated using pymatgen
data_Tm2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.58445979
_cell_length_b 21.58445979
_cell_length_c 4.38299400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 168.38531751
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tm2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36799400
_cell_length_b 42.94736600
_cell_length_c 4.38299400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9212395322318376,
3.2872455,
16.97028852956919
],
[
0.4243368417683723,
1.0957485,
4.172201163081914
],
[
3.011810345410196,
3.2872455,
8.028520722688413
],
[
1.3337660285900148,
1.0957485,
13.11396896996269
],
[
0.18157121763485187,
3.2872... | [
[
4.345576374000209,
0,
-0.44197009734889664
],
[
1.6780593635984626e-15,
4.382994,
2.6838097863910273e-16
],
[
0,
0,
21.58445979
]
] | [
69,
69,
69,
69,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.216405 | 0 | 0.073586 | 63 | 63 | [
"Te",
"Tm"
] |
mp-1176412 | mp-1176412 | MnV4FeO12 | # generated using pymatgen
data_MnV4FeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91693875
_cell_length_b 6.91693875
_cell_length_c 5.93936137
_cell_angle_alpha 74.62847389
_cell_angle_beta 74.62847389
_cell_angle_gamma 84.14026764
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MnV4FeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.26923600
_cell_length_b 9.26924800
_cell_length_c 5.93936137
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.92159477
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.0150462321546927,
0.5918312242609161,
7.152685102211011
],
[
6.300668796305563,
2.5853697337691908,
3.2685286246229857
],
[
3.14663302605005,
1.3872829447400843,
3.587647419376733
],
[
1.4393019655301744,
5.273522892040328,
4.817096075994366
],
[
... | [
[
5.726894120795971,
0,
1.5743878850654367
],
[
1.7074093835577273,
6.665591731643731,
0.7061740120064699
],
[
0,
0,
6.91693875
]
] | [
25,
23,
23,
23,
23,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.262249 | 2.0082 | 0.01207 | 5 | 5 | [
"Fe",
"Mn",
"O",
"V"
] |
mp-1272500 | mp-1272500 | Ca2CrWO6 | # generated using pymatgen
data_Ca2CrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51915699
_cell_length_b 9.65350357
_cell_length_c 5.50995294
_cell_angle_alpha 90.50000262
_cell_angle_beta 119.63804372
_cell_angle_gamma 73.10422818
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2CrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50995294
_cell_length_b 5.51915699
_cell_length_c 5.53672676
_cell_angle_alpha 90.41826238
_cell_angle_beta 119.33891153
_cell_angle_gamma 119.63804372
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.852356138451445,
3.004276256288168,
3.2340333749690275
],
[
1.0192692090398123,
0.6483868017585023,
6.499655016895186
],
[
6.617734973995884,
4.171513253905825,
6.328955799358403
],
[
2.7653584866044647,
1.8047743706158736,
9.62104732966688
],
[
... | [
[
5.297901769067802,
0,
1.5138752413336094
],
[
2.3940442642153834,
4.723303770258765,
1.555650164755118
],
[
0,
0,
9.627148460043266
]
] | [
20,
20,
20,
20,
24,
24,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.768615 | 1.7417 | 0.03247 | 2 | 2 | [
"Ca",
"Cr",
"O",
"W"
] |
mp-20949 | mp-20949 | MnSiNi | # generated using pymatgen
data_MnSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56548200
_cell_length_b 5.83803200
_cell_length_c 6.89251900
_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_MnSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56548200
_cell_length_b 5.83803200
_cell_length_c 6.89251900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6741115,
2.734726843856,
2.2535435496450003
],
[
0.8913705,
0.184289156144,
5.699803049645
],
[
2.6741114999999995,
5.6537428438560005,
1.1927159503550004
],
[
0.8913704999999997,
3.103305156144,
4.638975450355001
],
[
0.8913704999999998,
1... | [
[
3.565482,
0,
2.1832280593587515e-16
],
[
-3.5747636010599106e-16,
5.838032,
3.5747636010599106e-16
],
[
0,
0,
6.892519
]
] | [
25,
25,
25,
25,
14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.468119 | 0 | 0 | 62 | 62 | [
"Mn",
"Si",
"Ni"
] |
mp-1217310 | mp-1217310 | ThMnAl | # generated using pymatgen
data_ThMnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49194808
_cell_length_b 5.49194808
_cell_length_c 5.49194808
_cell_angle_alpha 119.02417441
_cell_angle_beta 119.00744238
_cell_angle_gamma 91.71329465
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThMnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57275200
_cell_length_b 5.57413400
_cell_length_c 7.64980000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6090766371645435,
2.861773414599643,
2.7589597670217514
],
[
0.056395402837782195,
1.6432465929244986,
-0.09578659781300308
],
[
2.574239013603103e-18,
6.96319000372711e-18,
2.74597404
],
[
-0.735649061616833,
4.505020007524141,
-1.4964870721050365
]... | [
[
4.8022422032383165,
0,
-2.6645756773724316
],
[
-3.136770163235991,
4.505020007524141,
-0.16419923341882126
],
[
0,
0,
5.49194808
]
] | [
90,
90,
25,
25,
13,
13
] | [
1,
1,
1
] | -0.212782 | 0 | 0.012906 | 74 | 74 | [
"Al",
"Mn",
"Th"
] |
mp-1222755 | mp-1222755 | LaY(MnSi)4 | # generated using pymatgen
data_LaY(MnSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95558300
_cell_length_b 3.95558300
_cell_length_c 10.51675500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LaY(MnSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95558300
_cell_length_b 3.95558300
_cell_length_c 10.51675500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
1.9777914999999997,
1.9777915,
5.2583775
],
[
-1.2110480149279212e-16,
1.9777915,
2.695749292395
],
[
1.9777915,
0,
7.821005707605
],
[
1.9777915,
0,
2.695749292395
],
[
-1.2110480149279212e-16,
1.9777915,
7.8... | [
[
3.955583,
0,
2.4220960298558424e-16
],
[
-2.4220960298558424e-16,
3.955583,
2.4220960298558424e-16
],
[
0,
0,
10.516755
]
] | [
57,
39,
25,
25,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.559251 | 0 | 0.002833 | 123 | 123 | [
"La",
"Mn",
"Si",
"Y"
] |
mp-630927 | mp-630927 | Pb4SeBr6 | # generated using pymatgen
data_Pb4SeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.65353821
_cell_length_b 9.65353821
_cell_length_c 10.17135553
_cell_angle_alpha 59.32996063
_cell_angle_beta 59.32996063
_cell_angle_gamma 26.42956967
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pb4SeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.79582399
_cell_length_b 4.41363800
_cell_length_c 10.17135553
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.59879011
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.295171282205518,
0.09146281849664363,
10.838236458198056
],
[
3.8332777742699515,
4.050708912372012,
3.019290960437461
],
[
2.7239508746657237,
4.024916941977498,
7.83049457531639
],
[
2.246655457124402,
8.446300362905237,
9.900547540821169
],
[
... | [
[
4.300796162177192,
0,
0.9916414382594885
],
[
1.2528510963906945,
8.506586541726453,
4.38852475329934
],
[
0,
0,
9.822199647517115
]
] | [
82,
82,
82,
82,
34,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.150259 | 1.9957 | 0.043899 | 8 | 8 | [
"Br",
"Pb",
"Se"
] |
mp-867779 | mp-867779 | Ta2CrFe | # generated using pymatgen
data_Ta2CrFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34773373
_cell_length_b 4.34773373
_cell_length_c 4.34773373
_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_Ta2CrFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14862401
_cell_length_b 6.14862401
_cell_length_c 6.14862401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.765247859070473,
2.6624322939968614,
6.521600594999999
],
[
1.2550826196901574,
0.8874774313322866,
2.1738668649999995
],
[
2.5101652393803144,
1.7749548626645746,
4.34773373
],
[
0,
0,
0
]
] | [
[
3.765247859070473,
0,
2.1738668650000004
],
[
1.2550826196901577,
3.5499097253291483,
2.173866865
],
[
0,
0,
4.347733729999999
]
] | [
73,
73,
24,
26
] | [
1,
1,
1
] | -0.130359 | 0 | 0.011382 | 225 | 225 | [
"Ta",
"Cr",
"Fe"
] |
mp-1220997 | mp-1220997 | NaNi2Mo2H3O10 | # generated using pymatgen
data_NaNi2Mo2H3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67881553
_cell_length_b 5.67884905
_cell_length_c 7.69028159
_cell_angle_alpha 68.75605695
_cell_angle_beta 68.75607218
_cell_angle_gamma 68.36386538
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_NaNi2Mo2H3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.39571635
_cell_length_b 6.38099200
_cell_length_c 7.69028159
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.97637972
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
3.3728547665404056,
2.541599801203106,
5.902811045760227
],
[
4.101865278446604,
5.075822153735067,
3.0853530738363597
],
[
0.7358391280872483,
2.532995323456911,
8.720220268526951
],
[
6.213228605548935,
4.682317493351757,
5.9669111094254035
],
[
... | [
[
5.292949556740882,
0,
2.057671383501849
],
[
1.4465701987139035,
5.091406950410272,
2.0576578309514826
],
[
0,
0,
7.69028159
]
] | [
11,
28,
28,
42,
42,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.705615 | 3.1907 | 0 | 12 | 12 | [
"H",
"Mo",
"Na",
"Ni",
"O"
] |
mp-865887 | mp-865887 | TmCdAu2 | # generated using pymatgen
data_TmCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90452092
_cell_length_b 4.90452092
_cell_length_c 4.90452092
_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_TmCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93604000
_cell_length_b 6.93604000
_cell_length_c 6.93604000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.831626473408151,
2.0022622811342523,
4.9045209199999995
],
[
0,
0,
0
],
[
4.247439710112227,
3.0033934217013787,
7.35678138
],
[
1.4158132367040757,
1.0011311405671266,
2.4522604600000006
]
] | [
[
4.247439710112227,
0,
2.4522604600000006
],
[
1.4158132367040754,
4.004524562268505,
2.45226046
],
[
0,
0,
4.9045209199999995
]
] | [
69,
48,
79,
79
] | [
1,
1,
1
] | -0.671634 | 0 | 0 | 225 | 225 | [
"Au",
"Cd",
"Tm"
] |
mp-1228102 | mp-1228102 | Ba4Ge2Te5Se3 | # generated using pymatgen
data_Ba4Ge2Te5Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42259100
_cell_length_b 7.63570122
_cell_length_c 9.54909731
_cell_angle_alpha 108.31597510
_cell_angle_beta 90.02585454
_cell_angle_gamma 90.09820057
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba4Ge2Te5Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42259100
_cell_length_b 7.63570122
_cell_length_c 9.54909731
_cell_angle_alpha 108.31597510
_cell_angle_beta 90.02585454
_cell_angle_gamma 90.09820057
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.525827231292021,
5.531602139518757,
7.202143785456152
],
[
1.9096760228783276,
1.7046387819295623,
0.04581841771944943
],
[
5.5284890157716555,
5.632629315500013,
2.3523569836850693
],
[
1.8956456948298244,
1.608874268627676,
4.720312699748174
],
[... | [
[
7.422590244292219,
0,
0.0033494206908643554
],
[
0.014169801142870288,
7.248846665800145,
-2.3995737858134683
],
[
0,
0,
9.54909731
]
] | [
56,
56,
56,
56,
32,
32,
52,
52,
52,
52,
52,
34,
34,
34
] | [
1,
1,
1
] | -1.415835 | 0.7326 | 0.012911 | 1 | 1 | [
"Ba",
"Ge",
"Se",
"Te"
] |
mp-1217248 | mp-1217248 | Ti2Al3Ni | # generated using pymatgen
data_Ti2Al3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12227796
_cell_length_b 5.12284200
_cell_length_c 7.84436600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 59.99635734
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2Al3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12227796
_cell_length_b 5.12227796
_cell_length_c 7.84436600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.0003760473698587912,
2.9575656384818525,
3.400917034934
],
[
2.5613270030684068,
1.4787828192409251,
4.4434489650660005
],
[
2.5613270030684068,
1.4787828192409251,
7.323100034934
],
[
0.0003760473698587912,
2.9575656384818525,
0.5212659650660006
],
... | [
[
5.122277958766953,
0,
3.1364906532734937e-16
],
[
-2.560574908328689,
4.436348457722779,
3.136490654028517e-16
],
[
0,
0,
7.844366
]
] | [
22,
22,
22,
22,
13,
13,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.479458 | 0 | 0.024951 | 194 | 194 | [
"Al",
"Ni",
"Ti"
] |
mp-1212429 | mp-1212429 | Ho12Co5Bi | # generated using pymatgen
data_Ho12Co5Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26994657
_cell_length_b 8.26994657
_cell_length_c 8.26994657
_cell_angle_alpha 110.81830448
_cell_angle_beta 110.79502448
_cell_angle_gamma 106.83213183
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ho12Co5Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38989999
_cell_length_b 9.39266599
_cell_length_c 9.85777199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.874532071935197,
1.2403586683664534,
0.546706731012955
],
[
0.8038233164105025,
5.559741485504114,
2.3893375133764976
],
[
-2.5190221327127245,
5.55973468540396,
0.0978428726983012
],
[
6.197377521058424,
1.2403654684666068,
2.8382013716911514
],
[... | [
[
7.730019798837391,
0,
-2.9391852916503156
],
[
-4.051664410491691,
6.800100153870567,
-2.3947170339602306
],
[
0,
0,
8.26994657
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
27,
27,
27,
27,
27,
83
] | [
1,
1,
1
] | -0.292006 | 0 | 0 | 71 | 71 | [
"Bi",
"Co",
"Ho"
] |
mp-1522406 | mp-1522406 | BaSrEuBiO6 | # generated using pymatgen
data_BaSrEuBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18632577
_cell_length_b 6.18632577
_cell_length_c 6.18632577
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaSrEuBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74878581
_cell_length_b 8.74878581
_cell_length_c 8.74878581
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7858384243021097,
1.2627784599275216,
3.093162885
],
[
5.357515272906328,
3.788335379782562,
9.279488655
],
[
3.5716768486042176,
2.5255569198550423,
6.18632577
],
[
0,
0,
0
],
[
2.6518879115211123,
3.8263349091987013,
4.593204598732290... | [
[
5.357515272906329,
0,
3.0931628849999995
],
[
1.7858384243021082,
5.051113839710082,
3.0931628850000004
],
[
0,
0,
6.18632577
]
] | [
56,
38,
63,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.547139 | 0 | 0.064013 | 216 | 216 | [
"Ba",
"Bi",
"Eu",
"O",
"Sr"
] |
mp-1206476 | mp-1206476 | Dy2GaCo2 | # generated using pymatgen
data_Dy2GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07418800
_cell_length_b 5.43441500
_cell_length_c 5.39128542
_cell_angle_alpha 120.26499444
_cell_angle_beta 112.20053346
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy2GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07418800
_cell_length_b 5.43441500
_cell_length_c 8.37448200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1067469519121238,
1.3384442493518165,
2.6793623692936275
],
[
3.7831821663857825,
3.2202429893746842,
6.903692680942673
],
[
0,
0,
0
],
[
2.2057187420624036,
1.3036113201607076,
5.377765901363093
],
[
2.684210376235503,
3.255075918565793,
... | [
[
3.7721564934062988,
0,
1.5394295205031965
],
[
1.1177726248916078,
4.558687238726501,
2.652340109905884
],
[
0,
0,
5.391285419827219
]
] | [
66,
66,
31,
27,
27
] | [
1,
1,
1
] | -0.411639 | 0 | 0 | 71 | 71 | [
"Co",
"Dy",
"Ga"
] |
mp-18766 | mp-18766 | Si(NiO2)2 | # generated using pymatgen
data_Si(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73807112
_cell_length_b 5.73807112
_cell_length_c 5.73807112
_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_Si(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11485800
_cell_length_b 8.11485800
_cell_length_c 8.11485800
_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
],
[
4.9693153586418255,
3.5138365879500952,
8.60710668
],
[
2.4846576793209136,
1.756918293975048,
4.303553340000001
],
[
3.3128769057612173,
4.0994760192751105,
5.73807112
],
[
2.4846576793209127,
1.756918293975048,
7.1725888999... | [
[
4.969315358641826,
0,
2.8690355599999995
],
[
1.6564384528806073,
4.685115450600127,
2.86903556
],
[
0,
0,
5.738071119999999
]
] | [
14,
14,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.087304 | 3.577 | 0.026807 | 227 | 227 | [
"Si",
"Ni",
"O"
] |
mp-1184124 | mp-1184124 | Er2CuIr | # generated using pymatgen
data_Er2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82813500
_cell_length_b 4.82813500
_cell_length_c 4.82813500
_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_Er2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82801400
_cell_length_b 6.82801400
_cell_length_c 6.82801400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.18128756290078,
2.9566167898181144,
7.2422025
],
[
1.3937625209669264,
0.9855389299393706,
2.4140675
],
[
2.7875250419338538,
1.971077859878743,
4.828135
],
[
0,
0,
0
]
] | [
[
4.18128756290078,
0,
2.4140675000000003
],
[
1.3937625209669269,
3.942155719757486,
2.4140675000000003
],
[
0,
0,
4.828135
]
] | [
68,
68,
29,
77
] | [
1,
1,
1
] | -0.644444 | 0 | 0.008418 | 225 | 225 | [
"Cu",
"Er",
"Ir"
] |
mp-1013549 | mp-1013549 | Ba3BiN | # generated using pymatgen
data_Ba3BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61211000
_cell_length_b 5.61211000
_cell_length_c 5.61211000
_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_Ba3BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61211000
_cell_length_b 5.61211000
_cell_length_c 5.61211000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.7182131369907132e-16,
2.806055,
2.806055
],
[
2.806055,
0,
2.806055
],
[
2.806055,
2.806055,
3.4364262739814264e-16
],
[
0,
0,
0
],
[
2.806055,
2.806055,
2.8060550000000006
]
] | [
[
5.61211,
0,
3.4364262739814264e-16
],
[
-3.4364262739814264e-16,
5.61211,
3.4364262739814264e-16
],
[
0,
0,
5.61211
]
] | [
56,
56,
56,
83,
7
] | [
1,
1,
1
] | -0.792849 | 0.2178 | 0.056357 | 221 | 221 | [
"Ba",
"Bi",
"N"
] |
mp-1176695 | mp-1176695 | LiFeF4 | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59727763
_cell_length_b 5.59727763
_cell_length_c 5.47468083
_cell_angle_alpha 60.96272563
_cell_angle_beta 60.96272563
_cell_angle_gamma 31.92881201
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.76281200
_cell_length_b 3.07895200
_cell_length_c 5.47468083
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.32133956
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1000125708664448,
2.362892999812654,
-1.7520639015280555
],
[
0,
0,
0
],
[
0.5616421995828765,
3.5674958511171453,
1.9632814692510139
],
[
-0.32427505827127234,
3.6707826299249557,
-1.1335387784555824
],
[
1.638382942150013,
1.1582901485081... | [
[
2.96020527243007,
0,
-0.8468353756014025
],
[
-0.7601801306971802,
4.725785999625307,
-2.657292427454709
],
[
0,
0,
5.59727763
]
] | [
3,
26,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.756467 | 3.3067 | 0.074756 | 12 | 12 | [
"F",
"Fe",
"Li"
] |
mp-4852 | mp-4852 | Ni(RhSe2)2 | # generated using pymatgen
data_Ni(RhSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43002395
_cell_length_b 6.43002395
_cell_length_c 6.39801737
_cell_angle_alpha 62.07173912
_cell_angle_beta 62.07173912
_cell_angle_gamma 33.70799899
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ni(RhSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.30766600
_cell_length_b 3.72856400
_cell_length_c 6.39801737
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.30026261
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.9754071568734892,
4.001277051695205,
0.09062354413260248
],
[
0.6851896571521637,
1.5782229499714242,
2.2617515611243526
],
[
1.3659577668061658,
5.457967332630328,
-1.9211159721060957
],
[
1.2946390472194875,
0.121532669036302... | [
[
3.568409756947125,
0,
-1.0810371483619392
],
[
-0.9078129429214721,
5.57950000166663,
-2.996611696381106
],
[
0,
0,
6.43002395
]
] | [
28,
45,
45,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.606313 | 0 | 0.042394 | 12 | 12 | [
"Ni",
"Rh",
"Se"
] |
mp-2839 | mp-2839 | CeC2 | # generated using pymatgen
data_CeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13131922
_cell_length_b 4.13131922
_cell_length_c 4.13131922
_cell_angle_alpha 125.70312209
_cell_angle_beta 125.70312209
_cell_angle_gamma 80.37662891
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77022000
_cell_length_b 3.77022000
_cell_length_c 6.31205800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | [
[
0,
0,
0
],
[
1.4934356760644878,
1.9549438575584466,
-1.218964079901295
],
[
0.9792300105407987,
1.2818360542238476,
1.909600527324123
]
] | [
[
3.3548449118621853,
0,
-1.720341386309609
],
[
-0.8821792252568986,
3.2367799117822935,
-1.7203413862675638
],
[
0,
0,
4.13131922
]
] | [
58,
6,
6
] | [
1,
1,
1
] | -0.16064 | 0 | 0.053338 | 139 | 139 | [
"Ce",
"C"
] |
mp-28226 | mp-28226 | MnCr2O4 | # generated using pymatgen
data_MnCr2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06931470
_cell_length_b 6.08040954
_cell_length_c 6.06931786
_cell_angle_alpha 120.06048032
_cell_angle_beta 60.12091798
_cell_angle_gamma 89.99995762
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnCr2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59115419
_cell_length_b 8.59115419
_cell_length_c 8.59115419
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.135843033469049,
4.342667945218868,
10.601738713377038
],
[
0.8762021409867248,
0.6201308524098096,
1.5139269749816118
],
[
0.8763650412034117,
2.4808906798882897,
4.546132421528457
],
[
3.505283637840168,
2.480885716776816,
3.024613151019349
],
[
... | [
[
5.26257701241511,
0,
3.023556319346652
],
[
1.7499152116277916,
4.963111473651518,
3.023557867787287
],
[
0,
0,
6.06931786
]
] | [
25,
25,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.337051 | 2.2026 | 0 | 227 | 227 | [
"Cr",
"Mn",
"O"
] |
mp-1215440 | mp-1215440 | ZnGeAs2 | # generated using pymatgen
data_ZnGeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04553800
_cell_length_b 4.04553800
_cell_length_c 5.75165400
_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_ZnGeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04553800
_cell_length_b 4.04553800
_cell_length_c 5.75165400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.022769,
2.022769,
2.477177581264492e-16
],
[
0,
0,
2.875827
],
[
2.022769,
0,
4.356872153346001
],
[
-1.238588790632246e-16,
2.022769,
1.394781846654
]
] | [
[
4.045538,
0,
2.477177581264492e-16
],
[
-2.477177581264492e-16,
4.045538,
2.477177581264492e-16
],
[
0,
0,
5.751654
]
] | [
30,
32,
33,
33
] | [
1,
1,
1
] | -0.140071 | 0 | 0.025045 | 115 | 115 | [
"As",
"Ge",
"Zn"
] |
mp-1187725 | mp-1187725 | Y2TlZn | # generated using pymatgen
data_Y2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23010399
_cell_length_b 5.23010399
_cell_length_c 5.23010399
_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_Y2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39648400
_cell_length_b 7.39648400
_cell_length_c 7.39648400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.529402919774353,
3.2027715192985937,
7.845155984999999
],
[
1.5098009732581175,
1.0675905064328641,
2.6150519949999995
],
[
3.0196019465162345,
2.135181012865729,
5.230103989999999
],
[
0,
0,
0
]
] | [
[
4.529402919774354,
0,
2.6150519949999995
],
[
1.509800973258117,
4.270362025731458,
2.6150519949999995
],
[
0,
0,
5.23010399
]
] | [
39,
39,
81,
30
] | [
1,
1,
1
] | -0.366563 | 0 | 0.00121 | 225 | 225 | [
"Tl",
"Y",
"Zn"
] |
mp-1207909 | mp-1207909 | UTaN2 | # generated using pymatgen
data_UTaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23316900
_cell_length_b 5.64134100
_cell_length_c 11.06262500
_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_UTaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23316900
_cell_length_b 5.64134100
_cell_length_c 11.06262500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8082922499999998,
3.26791601448,
9.480879814875001
],
[
2.42487675,
2.37342498552,
1.5817451851250004
],
[
2.4248767499999997,
5.194095485519999,
3.9495673148750003
],
[
0.80829225,
0.44724551448,
7.113057685125001
],
[
0.8082922499999997,
... | [
[
3.233169,
0,
1.9797450334762246e-16
],
[
-3.454325099274364e-16,
5.641341,
3.454325099274364e-16
],
[
0,
0,
11.062625
]
] | [
92,
92,
92,
92,
73,
73,
73,
73,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.486717 | 0 | 0 | 62 | 62 | [
"N",
"Ta",
"U"
] |
mp-1218152 | mp-1218152 | SrLaGaO4 | # generated using pymatgen
data_SrLaGaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87261225
_cell_length_b 6.87261225
_cell_length_c 6.87261225
_cell_angle_alpha 147.03467953
_cell_angle_beta 147.03467953
_cell_angle_gamma 47.31243625
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrLaGaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89986600
_cell_length_b 3.89986600
_cell_length_c 12.59020599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.189833814861507,
2.390727953083342,
0.5283669839144183
],
[
1.221298357363814,
1.3333395905155008,
4.127620881511972
],
[
0.01566204587701136,
0.01709887326907172,
0.05293300135823635
],
[
3.55854905936359,
1.8436720405699545,
5.154212576703886
],
... | [
[
3.7396035169279114,
0,
-1.1064900976636125
],
[
-0.32739308620648283,
3.7252447209306574,
-1.1064900977097347
],
[
0,
0,
6.872612250000001
]
] | [
38,
57,
31,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.109108 | 3.3992 | 0.050197 | 107 | 107 | [
"Ga",
"La",
"O",
"Sr"
] |
mp-637232 | mp-637232 | TaSe2 | # generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47489668
_cell_length_b 3.47489668
_cell_length_c 27.36088300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001300
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47489668
_cell_length_b 3.47489668
_cell_length_c 27.36088300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1232822902118207e-16,
2.006232665008965,
20.515354238698002
],
[
2.1232822902118207e-16,
2.006232665008965,
6.845528761302004
],
[
1.7374479986001974,
1.0031163325044823,
27.360883
],
[
2.1232822902118207e-16,
2.006232665008965,
13.6804415
],
[
... | [
[
3.474895997200394,
0,
9.843579218710048e-16
],
[
-1.7374479986001974,
3.0093489975134475,
2.1277605482648822e-16
],
[
0,
0,
27.360883
]
] | [
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.124714 | 0 | 0.008424 | 187 | 187 | [
"Se",
"Ta"
] |
mp-1218389 | mp-1218389 | Sr4Se3S | # generated using pymatgen
data_Sr4Se3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.65176211
_cell_length_b 14.65176211
_cell_length_c 14.65176214
_cell_angle_alpha 17.33043321
_cell_angle_beta 17.33043321
_cell_angle_gamma 17.33043613
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr4Se3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41488927
_cell_length_b 4.41488927
_cell_length_c 43.28502571
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.688533200389319,
3.3351333295672085,
6.629012595813448
],
[
0.8075249941650542,
0.4734442830208176,
9.353050153926585
],
[
2.422198211119878,
1.4201119515609226,
13.409860570956745
],
[
4.073859983434496,
2.3884656610271047,
2.572202178783283
],
[
... | [
[
4.364495652585022,
0,
0.6651503048700175
],
[
2.131562541969352,
3.808577612588027,
0.6651503048700175
],
[
0,
0,
14.65176214
]
] | [
38,
38,
38,
38,
34,
34,
34,
16
] | [
1,
1,
1
] | -2.315952 | 2.2823 | 0.00655 | 166 | 166 | [
"S",
"Se",
"Sr"
] |
mp-6328 | mp-6328 | Na2Ti2Sb2O | # generated using pymatgen
data_Na2Ti2Sb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89398561
_cell_length_b 8.89398561
_cell_length_c 8.89398561
_cell_angle_alpha 152.99830008
_cell_angle_beta 152.99830008
_cell_angle_gamma 38.55721696
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Na2Ti2Sb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15277600
_cell_length_b 4.15277600
_cell_length_c 16.79049800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.598180813789995,
2.7525309569161416,
1.927509124092927
],
[
1.2070662153654175,
1.278774405232548,
5.0274640717649985
],
[
1.7862369859669067,
4.031305362148689,
7.4397262995317694
],
[
3.9216335577662123,
2.0156526810743447,
-1.4542593107448814
],
... | [
[
4.038020086377012,
0,
-0.9695062073476884
],
[
-0.2327730572215992,
4.031305362148689,
-0.9695062067943857
],
[
0,
0,
8.89398561
]
] | [
11,
11,
22,
22,
51,
51,
8
] | [
1,
1,
1
] | -1.226695 | 0 | 0 | 139 | 139 | [
"Na",
"Ti",
"Sb",
"O"
] |
mp-1518697 | mp-1518697 | SrEuZrTiO6 | # generated using pymatgen
data_SrEuZrTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77922424
_cell_length_b 5.77922424
_cell_length_c 5.77922424
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrEuZrTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17305730
_cell_length_b 8.17305730
_cell_length_c 8.17305730
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.004955006006814,
3.5390376242809776,
8.66883636
],
[
1.668318335335605,
1.1796792080936591,
2.88961212
],
[
3.336636670671209,
2.3593584161873187,
5.779224239999999
],
[
0,
0,
0
],
[
2.477463004814318,
3.574413466875944,
4.2910917982106... | [
[
5.004955006006816,
0,
2.88961212
],
[
1.6683183353356041,
4.7187168323746365,
2.8896121200000002
],
[
0,
0,
5.77922424
]
] | [
38,
63,
40,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.555302 | 0.0065 | 0.054689 | 216 | 216 | [
"Eu",
"O",
"Sr",
"Ti",
"Zr"
] |
mp-1516516 | mp-1516516 | Ba2TbWO6 | # generated using pymatgen
data_Ba2TbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04056351
_cell_length_b 6.04056351
_cell_length_c 6.04056351
_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_Ba2TbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54264684
_cell_length_b 8.54264684
_cell_length_c 8.54264684
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.2312814528332945,
3.6990745895938373,
9.060845264999996
],
[
1.7437604842777648,
1.2330248631979455,
3.0202817549999987
],
[
0,
0,
0
],
[
3.4875209685555295,
2.466049726395891,
6.040563509999997
],
[
2.66752761000909,
3.625695455108129,
... | [
[
5.231281452833295,
0,
3.0202817549999987
],
[
1.743760484277764,
4.932099452791784,
3.0202817549999983
],
[
0,
0,
6.040563509999999
]
] | [
56,
56,
65,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.072076 | 0 | 0.068984 | 225 | 225 | [
"Ba",
"O",
"Tb",
"W"
] |
mp-867308 | mp-867308 | InCuPd2 | # generated using pymatgen
data_InCuPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47130771
_cell_length_b 4.47130771
_cell_length_c 4.47130771
_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_InCuPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32338401
_cell_length_b 6.32338401
_cell_length_c 6.32338401
_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
],
[
2.581510709998149,
1.8254037287453901,
4.471307709999999
],
[
3.872266064997223,
2.7381055931180844,
6.7069615649999985
],
[
1.2907553549990742,
0.9127018643726944,
2.235653854999999
]
] | [
[
3.872266064997224,
0,
2.2356538549999994
],
[
1.2907553549990733,
3.6508074574907794,
2.235653855
],
[
0,
0,
4.471307709999999
]
] | [
49,
29,
46,
46
] | [
1,
1,
1
] | -0.385085 | 0 | 0.00195 | 225 | 225 | [
"In",
"Cu",
"Pd"
] |
mp-1102325 | mp-1102325 | Ba2Na2U(S2O)2 | # generated using pymatgen
data_Ba2Na2U(S2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44813734
_cell_length_b 6.82573937
_cell_length_c 6.88011008
_cell_angle_alpha 81.18773571
_cell_angle_beta 66.77046553
_cell_angle_gamma 71.84876920
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba2Na2U(S2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44813734
_cell_length_b 6.82573937
_cell_length_c 6.88011008
_cell_angle_alpha 81.18773571
_cell_angle_beta 66.77046553
_cell_angle_gamma 71.84876920
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.9956908165379255,
5.259878274846275,
4.1596016532371545
],
[
3.7948770288415994,
1.2222827684931197,
6.309439977583758
],
[
6.220959059903404,
3.8443622856512083,
8.249203324934296
],
[
1.569608785476121,
2.6377987576881865,
2.219838305886617
],
[
... | [
[
5.925400712177737,
0,
2.5432462632678416
],
[
1.8651671332017874,
6.482161043339395,
1.0456852875530716
],
[
0,
0,
6.88011008
]
] | [
56,
56,
11,
11,
92,
16,
16,
16,
16,
8,
8
] | [
1,
1,
1
] | -2.367259 | 1.253 | 0 | 2 | 2 | [
"Ba",
"Na",
"O",
"S",
"U"
] |
mp-864954 | mp-864954 | MgMoN2 | # generated using pymatgen
data_MgMoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93448650
_cell_length_b 2.93448650
_cell_length_c 10.60453100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001126
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgMoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93448650
_cell_length_b 2.93448650
_cell_length_c 10.60453100
_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,
5.3022655
],
[
0,
0,
0
],
[
1.4672430002827626,
0.8471133334122605,
2.6511327500000004
],
[
-7.007167439090181e-16,
1.6942266668245214,
7.95339825
],
[
-7.007167439090181e-16,
1.6942266668245214,
3.9515663865300006
],
[
-7.0... | [
[
2.934486000565525,
0,
8.312722290403717e-16
],
[
-1.4672430002827637,
2.5413400002367816,
1.7968547496830598e-16
],
[
0,
0,
10.604531
]
] | [
12,
12,
42,
42,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.047187 | 0 | 0 | 194 | 194 | [
"Mg",
"Mo",
"N"
] |
mvc-14557 | mvc-14557 | Ca2MnN2 | # generated using pymatgen
data_Ca2MnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00764932
_cell_length_b 6.00764932
_cell_length_c 6.64759599
_cell_angle_alpha 62.36285028
_cell_angle_beta 62.36285028
_cell_angle_gamma 49.16547161
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2MnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92625000
_cell_length_b 4.99844600
_cell_length_c 6.64759599
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.67087458
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.677690541820692,
3.8520832167530195,
6.6343066915976285
],
[
3.5496908116324426,
1.2841441600715486,
4.512391742049343
],
[
4.940485139641983,
1.5136153905859402,
7.703132878253874
],
[
1.2868962138111517,
3.622611986238628,
3.443565555393098
],
[
... | [
[
4.623279054217873,
0,
1.8999350485518864
],
[
1.6041022992352612,
5.136227376824567,
2.671680089240184
],
[
0,
0,
6.575083295854901
]
] | [
20,
20,
20,
20,
25,
25,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.898912 | 0 | 0.058654 | 12 | 12 | [
"Ca",
"Mn",
"N"
] |
mp-772856 | mp-772856 | CuHgO2 | # generated using pymatgen
data_CuHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74961799
_cell_length_b 3.74961799
_cell_length_c 6.01554081
_cell_angle_alpha 70.92135047
_cell_angle_beta 70.92135047
_cell_angle_gamma 46.92490718
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87920801
_cell_length_b 2.98580600
_cell_length_c 6.01554081
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.87475830
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.0710951885283206,
1.6758235532400851,
3.9143324722765964
],
[
1.1263395069423487,
0.02395757351711966,
1.6063696423841667
],
[
3.0158508701142916,
3.3276895329630487,
6.222295302169026
]
] | [
[
2.890561676375787,
0,
0.7481247765375096
],
[
1.2516287006808544,
3.3516471064801703,
1.1222844292721423
],
[
0,
0,
5.9582557387435395
]
] | [
29,
80,
8,
8
] | [
1,
1,
1
] | -0.737016 | 0 | 0.053408 | 12 | 12 | [
"Cu",
"Hg",
"O"
] |
mp-555844 | mp-555844 | MnSbS2Cl | # generated using pymatgen
data_MnSbS2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82151100
_cell_length_b 9.57198100
_cell_length_c 12.36707500
_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_MnSbS2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82151100
_cell_length_b 9.57198100
_cell_length_c 12.36707500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.9553777499999997,
4.749636116162,
9.44644183385
],
[
2.8661332499999994,
4.822344883837999,
2.9206331661500005
],
[
0.9553777499999995,
9.535626616162,
9.10417066615
],
[
2.86613325,
0.036354383838,
3.2629043338500003
],
[
2.8661332499999994,
... | [
[
3.821511,
0,
2.3400006070282004e-16
],
[
-5.86114794657464e-16,
9.571981,
5.86114794657464e-16
],
[
0,
0,
12.367075
]
] | [
25,
25,
25,
25,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.892472 | 0 | 0.006574 | 62 | 62 | [
"Cl",
"Mn",
"S",
"Sb"
] |
mp-1027916 | mp-1027916 | Te2Mo3WS6 | # generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27367550
_cell_length_b 3.27367550
_cell_length_c 38.68924600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998985
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27367550
_cell_length_b 3.27367550
_cell_length_c 38.68924600
_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,
11.251026183030003
],
[
0,
0,
15.098787765468003
],
[
0,
0,
35.073310379594
],
[
1.6368380011190515,
0.9450286672543525,
27.775473974352003
],
[
1.6368380011190515,
0.9450286672543525,
13.174732872642
],
[
0,
0,
20.5... | [
[
3.273676002238103,
0,
9.273569364488355e-16
],
[
-1.636838001119051,
2.8350860017630573,
2.0045481112610555e-16
],
[
0,
0,
38.689246
]
] | [
52,
52,
42,
42,
42,
74,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.969673 | 0 | 0.058777 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-554500 | mp-554500 | Bi2WO6 | # generated using pymatgen
data_Bi2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46341033
_cell_length_b 8.46341033
_cell_length_c 8.34198053
_cell_angle_alpha 78.60600226
_cell_angle_beta 78.60600226
_cell_angle_gamma 26.33075995
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Bi2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.48192799
_cell_length_b 3.85529600
_cell_length_c 8.34198053
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.70584512
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.32304369555861,
4.945233494179786,
1.4679254048294788
],
[
1.0454386063076402,
3.223251507868079,
4.469395822921336
],
[
0.8902781316359335,
7.585263341386648,
3.806063157381579
],
[
2.478204170230317,
0.5832216606612153,
2.131258070369237
],
[
... | [
[
3.7539661063354104,
0,
-0.8780920844393255
],
[
-0.3854838044691601,
8.168485002047863,
-1.6479970178098584
],
[
0,
0,
8.46341033
]
] | [
83,
83,
83,
83,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.94753 | 2.4391 | 0.009024 | 12 | 12 | [
"Bi",
"O",
"W"
] |
mp-1211257 | mp-1211257 | KTl(SO4)2 | # generated using pymatgen
data_KTl(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18445596
_cell_length_b 9.18445596
_cell_length_c 9.18445522
_cell_angle_alpha 31.38680457
_cell_angle_beta 31.38680457
_cell_angle_gamma 31.38680829
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KTl(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96859961
_cell_length_b 4.96859961
_cell_length_c 26.17493263
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.49313764649576,
2.122971897638908,
5.9361812837466035
],
[
0,
0,
0
],
[
1.8043732650220916,
1.0966168877815825,
2.7623538397956207
],
[
5.181902027969428,
3.149326907496233,
9.110008727697586
],
[
3.6810504372925896,
3.1120560128612835,
... | [
[
4.783384448732677,
0,
1.3439536737466034
],
[
2.2028908442588424,
4.245943795277815,
1.3439536737466034
],
[
0,
0,
9.18445522
]
] | [
19,
81,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.917547 | 2.0558 | 0 | 155 | 155 | [
"K",
"O",
"S",
"Tl"
] |
mp-27638 | mp-27638 | NiI2 | # generated using pymatgen
data_NiI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24477790
_cell_length_b 7.24477790
_cell_length_c 7.24477805
_cell_angle_alpha 31.63910214
_cell_angle_beta 31.63910214
_cell_angle_gamma 31.63910974
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | # generated using pymatgen
data_NiI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94997756
_cell_length_b 3.94997756
_cell_length_c 20.62945232
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.4448951486674846,
0.8788899055934539,
2.1452683796768364
],
[
4.103111642537555,
2.4958097530294427,
7.253105170283178
]
] | [
[
3.8003718027179563,
0,
1.0767977499800088
],
[
1.7476349884870828,
3.374699658622895,
1.0767977499800088
],
[
0,
0,
7.24477805
]
] | [
28,
53,
53
] | [
1,
1,
1
] | -0.379488 | 0 | 0 | 166 | 166 | [
"Ni",
"I"
] |
mp-1305730 | mp-1305730 | MnVO4 | # generated using pymatgen
data_MnVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31046381
_cell_length_b 5.60863197
_cell_length_c 5.60553265
_cell_angle_alpha 63.12409017
_cell_angle_beta 124.17597759
_cell_angle_gamma 124.15664649
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86973630
_cell_length_b 6.31046381
_cell_length_c 7.18617128
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
-0.5165658914735672,
4.5476129009011,
3.5749948784205356
],
[
3.6519600948845237,
2.2739224181745223,
-2.561960956596012
],
[
0.6381578157845426,
0.9687989138194879,
1.8698616929950982
],
[
1.4521397004026622,
3.5788458213587804,
0.6760282462411659
],
... | [
[
5.214052107165221,
0,
-2.058071163488265
],
[
-3.123787849469547,
4.5477538812714196,
-1.0082840283339045
],
[
0,
0,
5.612732064486508
]
] | [
25,
25,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.180544 | 1.1896 | 0.02018 | 74 | 74 | [
"Mn",
"O",
"V"
] |
mp-865729 | mp-865729 | CaAg2Sn | # generated using pymatgen
data_CaAg2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01303211
_cell_length_b 5.01303211
_cell_length_c 5.01303211
_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_CaAg2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08949800
_cell_length_b 7.08949800
_cell_length_c 7.08949800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.894275438164739,
2.046561788947952,
5.013032109999999
],
[
4.341413157247107,
3.069842683421929,
7.519548165
],
[
1.4471377190823704,
1.0232808944739755,
2.5065160550000005
],
[
0,
0,
0
]
] | [
[
4.341413157247107,
0,
2.5065160549999996
],
[
1.4471377190823682,
4.093123577895906,
2.5065160549999996
],
[
0,
0,
5.013032109999999
]
] | [
20,
47,
47,
50
] | [
1,
1,
1
] | -0.346488 | 0 | 0.047639 | 225 | 225 | [
"Ag",
"Ca",
"Sn"
] |
mp-1208625 | mp-1208625 | SrLiVF6 | # generated using pymatgen
data_SrLiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32998799
_cell_length_b 5.32998799
_cell_length_c 10.49919600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999989
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrLiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32998799
_cell_length_b 5.32998799
_cell_length_c 10.49919600
_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,
5.249598
],
[
0,
0,
0
],
[
2.6649939994309504,
1.5386349995492492,
2.624799000000001
],
[
8.385875696708791e-16,
3.077269999098498,
7.874397
],
[
8.385875696708791e-16,
3.077269999098498,
2.6247990000000008
],
[
2.6649939994... | [
[
5.329987998861902,
0,
1.509862716577451e-15
],
[
-2.6649939994309513,
4.615904998647748,
3.2636763657236677e-16
],
[
0,
0,
10.499196
]
] | [
38,
38,
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.574543 | 2.6226 | 0 | 163 | 163 | [
"F",
"Li",
"Sr",
"V"
] |
mp-862703 | mp-862703 | Sc2AgAu | # generated using pymatgen
data_Sc2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84196318
_cell_length_b 4.84196318
_cell_length_c 4.84196318
_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_Sc2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84757000
_cell_length_b 6.84757000
_cell_length_c 6.84757000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.193263118068885,
2.9650847860859546,
7.26294477
],
[
1.3977543726896284,
0.9883615953619853,
2.4209815900000002
],
[
2.795508745379257,
1.9767231907239702,
4.8419631800000005
],
[
0,
0,
0
]
] | [
[
4.193263118068885,
0,
2.42098159
],
[
1.3977543726896282,
3.9534463814479395,
2.4209815900000002
],
[
0,
0,
4.84196318
]
] | [
21,
21,
47,
79
] | [
1,
1,
1
] | -0.556754 | 0 | 0.00255 | 225 | 225 | [
"Sc",
"Ag",
"Au"
] |
mp-778824 | mp-778824 | Li4Cr(WO4)3 | # generated using pymatgen
data_Li4Cr(WO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18212700
_cell_length_b 5.47844489
_cell_length_c 7.50870618
_cell_angle_alpha 94.15024164
_cell_angle_beta 90.41074235
_cell_angle_gamma 90.06825155
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li4Cr(WO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18212700
_cell_length_b 5.47844489
_cell_length_c 7.50870618
_cell_angle_alpha 94.15024164
_cell_angle_beta 90.41074235
_cell_angle_gamma 90.06825155
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.174740943982465,
3.053650583727255,
5.046907702358888
],
[
2.612520017855228,
0.43049774279805275,
1.711747456002248
],
[
0.028631491999498042,
2.81435160488759,
1.697196389639797
],
[
2.5510175047954853,
0.39572986056590714,
5.24596274920777
],
[
... | [
[
5.181993841192003,
0,
0.037149346927738906
],
[
0.009368550169516439,
5.4640707578414185,
-0.3964863129253378
],
[
0,
0,
7.50870618
]
] | [
3,
3,
3,
3,
24,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.298028 | 1.6659 | 0.032932 | 1 | 1 | [
"Cr",
"Li",
"O",
"W"
] |
mp-1207078 | mp-1207078 | CaNiH3 | # generated using pymatgen
data_CaNiH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53769400
_cell_length_b 3.53769400
_cell_length_c 3.53769400
_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_CaNiH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53769400
_cell_length_b 3.53769400
_cell_length_c 3.53769400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.768847,
1.768847,
1.7688470000000003
],
[
0,
0,
0
],
[
1.768847,
0,
1.0831064083656992e-16
],
[
-1.0831064083656992e-16,
1.768847,
1.0831064083656992e-16
],
[
0,
0,
1.768847
]
] | [
[
3.537694,
0,
2.1662128167313984e-16
],
[
-2.1662128167313984e-16,
3.537694,
2.1662128167313984e-16
],
[
0,
0,
3.537694
]
] | [
20,
28,
1,
1,
1
] | [
1,
1,
1
] | -0.562599 | 0 | 0 | 221 | 221 | [
"Ca",
"H",
"Ni"
] |
mp-1218270 | mp-1218270 | SrEuSeS | # generated using pymatgen
data_SrEuSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51430094
_cell_length_b 7.51430094
_cell_length_c 7.51430061
_cell_angle_alpha 33.45638806
_cell_angle_beta 33.45638806
_cell_angle_gamma 33.45639071
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrEuSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32570979
_cell_length_b 4.32570979
_cell_length_c 21.26140068
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.994305710419709,
1.832962230517602,
5.065874238434536
],
[
0.02018398760168672,
0.012355614460602805,
7.447143954226625
],
[
1.5187169960396054,
0.9296815895914488,
2.4611883839658093
],
[
4.507104320127616,
2.7590208838891903,
7.546754421734312
]
] | [
[
4.142649850591563,
0,
1.2450765087033646
],
[
1.8842201409541877,
3.6893444194096165,
1.2450765087033646
],
[
0,
0,
7.51430061
]
] | [
38,
63,
34,
16
] | [
1,
1,
1
] | -2.318116 | 0 | 0.026009 | 160 | 160 | [
"Eu",
"S",
"Se",
"Sr"
] |
mp-7753 | mp-7753 | MgPd3 | # generated using pymatgen
data_MgPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97590000
_cell_length_b 3.97590000
_cell_length_c 3.97590000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97590000
_cell_length_b 3.97590000
_cell_length_c 3.97590000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
0
],
[
-1.2172683021824906e-16,
1.98795,
1.9879500000000003
],
[
1.9879499999999999,
1.98795,
2.434536604364981e-16
],
[
1.98795,
0,
1.9879500000000003
]
] | [
[
3.9759,
0,
2.434536604364981e-16
],
[
-2.434536604364981e-16,
3.9759,
2.434536604364981e-16
],
[
0,
0,
3.9759
]
] | [
12,
46,
46,
46
] | [
1,
1,
1
] | -0.486213 | 0 | 0.009952 | 221 | 221 | [
"Mg",
"Pd"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.