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-998323 | mp-998323 | CsInBr3 | # generated using pymatgen
data_CsInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77400900
_cell_length_b 5.77400900
_cell_length_c 5.77440900
_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_CsInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77400900
_cell_length_b 5.77400900
_cell_length_c 5.77440900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8870045,
2.8870045,
0.033087363570000354
],
[
0,
0,
2.971522420218
],
[
-1.7677804100245026e-16,
2.8870045,
2.9661060245760003
],
[
0,
0,
0.08102073267900001
],
[
2.8870045,
0,
2.9661060245760003
]
] | [
[
5.774009,
0,
3.5355608200490053e-16
],
[
-3.5355608200490053e-16,
5.774009,
3.5355608200490053e-16
],
[
0,
0,
5.774409
]
] | [
55,
49,
35,
35,
35
] | [
1,
1,
1
] | -1.531299 | 0 | 0.018995 | 99 | 99 | [
"Cs",
"In",
"Br"
] |
mp-567067 | mp-567067 | Ba7Al4Ge9 | # generated using pymatgen
data_Ba7Al4Ge9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.02028841
_cell_length_b 13.73195447
_cell_length_c 6.80160139
_cell_angle_alpha 78.18110462
_cell_angle_beta 73.46990215
_cell_angle_gamma 28.34899323
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba7Al4Ge9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74755600
_cell_length_b 10.41764800
_cell_length_c 26.03356600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.921774917918295,
2.4144274415494515,
-1.0368898812137102
],
[
1.2966307849116685,
5.387571531463414,
9.21363588695405
],
[
1.6074014327095436,
6.2014894487705075,
4.899259703159272
],
[
4.959381659794067,
2.472187684009179,
9.213635888287056
],
[
... | [
[
6.657406728698062,
0,
-1.3930962266994438
],
[
-1.4934689990054493,
6.4877280085057825,
-1.393096229665843
],
[
0,
0,
13.731954470000002
]
] | [
56,
56,
56,
56,
56,
56,
56,
13,
13,
13,
13,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.517709 | 0 | 0 | 42 | 42 | [
"Al",
"Ba",
"Ge"
] |
mp-1065301 | mp-1065301 | TmGa | # generated using pymatgen
data_TmGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76939435
_cell_length_b 5.76939435
_cell_length_c 3.99975500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.14809680
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30867600
_cell_length_b 10.70415600
_cell_length_c 3.99975500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0.9999387500000001,
0.555841238478546,
1.3808908646739393
],
[
2.9998162500000003,
3.441176238931471,
2.7796093998484386
],
[
0.9999387500000002,
1.6843191828757174,
4.184398011192043
],
[
2.9998162500000003,
2.3126982945343006,
-0.023897746669665
]
] | [
[
3.999755,
0,
2.449143579061811e-16
],
[
6.427694336576421e-16,
3.997017477410017,
-1.6088940854776217
],
[
0,
0,
5.76939435
]
] | [
69,
69,
31,
31
] | [
1,
1,
1
] | -0.621863 | 0 | 0 | 63 | 63 | [
"Ga",
"Tm"
] |
mp-20483 | mp-20483 | Pb | # generated using pymatgen
data_Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57126684
_cell_length_b 3.57126684
_cell_length_c 3.57126684
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb
_... | # generated using pymatgen
data_Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05053400
_cell_length_b 5.05053400
_cell_length_c 5.05053400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb
_... | [
[
0,
0,
0
]
] | [
[
3.092807807132976,
0,
1.7856334200000006
],
[
1.0309359357109913,
2.915927164440564,
1.7856334200000001
],
[
0,
0,
3.5712668399999994
]
] | [
82
] | [
1,
1,
1
] | 0 | 0 | 0 | 225 | 225 | [
"Pb"
] |
mp-861497 | mp-861497 | Pr2AgIr | # generated using pymatgen
data_Pr2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17738918
_cell_length_b 5.17738918
_cell_length_c 5.17738918
_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_Pr2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32193400
_cell_length_b 7.32193400
_cell_length_c 7.32193400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.483750555158683,
3.1704904227016524,
7.766083770000001
],
[
1.494583518386228,
1.0568301409005512,
2.5886945900000007
],
[
2.9891670367724554,
2.1136602818011014,
5.177389180000001
],
[
0,
0,
0
]
] | [
[
4.483750555158683,
0,
2.5886945900000002
],
[
1.494583518386228,
4.227320563602203,
2.5886945900000002
],
[
0,
0,
5.17738918
]
] | [
59,
59,
47,
77
] | [
1,
1,
1
] | -0.421542 | 0 | 0.053038 | 225 | 225 | [
"Ag",
"Ir",
"Pr"
] |
mp-1187731 | mp-1187731 | Y2ZnHg | # generated using pymatgen
data_Y2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19015529
_cell_length_b 5.19015529
_cell_length_c 5.19015529
_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_Y2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33998800
_cell_length_b 7.33998800
_cell_length_c 7.33998800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.494806330726189,
3.1783080365767136,
7.785232934999999
],
[
1.49826877690873,
1.0594360121922382,
2.5950776450000013
],
[
0,
0,
0
],
[
2.996537553817459,
2.1188720243844763,
5.19015529
]
] | [
[
4.49480633072619,
0,
2.5950776449999995
],
[
1.4982687769087293,
4.237744048768951,
2.5950776449999995
],
[
0,
0,
5.19015529
]
] | [
39,
39,
30,
80
] | [
1,
1,
1
] | -0.425886 | 0 | 0.015625 | 225 | 225 | [
"Hg",
"Y",
"Zn"
] |
mp-864755 | mp-864755 | LiAcTe2 | # generated using pymatgen
data_LiAcTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60177912
_cell_length_b 5.60177912
_cell_length_c 5.60177912
_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_LiAcTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92211200
_cell_length_b 7.92211200
_cell_length_c 7.92211200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.234188682872825,
2.2869167492961644,
5.60177912
],
[
1.6170943414364145,
1.1434583746480818,
2.800889560000001
],
[
4.851283024309237,
3.4303751239442457,
8.402668679999998
]
] | [
[
4.851283024309238,
0,
2.8008895599999994
],
[
1.6170943414364116,
4.573833498592327,
2.8008895599999994
],
[
0,
0,
5.601779119999999
]
] | [
3,
89,
52,
52
] | [
1,
1,
1
] | -1.420087 | 0.5982 | 0 | 225 | 225 | [
"Li",
"Ac",
"Te"
] |
mp-27953 | mp-27953 | Mo2N | # generated using pymatgen
data_Mo2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04359459
_cell_length_b 5.04359459
_cell_length_c 5.04359459
_cell_angle_alpha 130.00391521
_cell_angle_beta 130.00391521
_cell_angle_gamma 73.40050570
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mo2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26271800
_cell_length_b 4.26271800
_cell_length_c 8.08763600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | [
[
3.4126006534099216,
1.847034768723766,
2.2754039930772483
],
[
0.7250330833277693,
0.904287219860163,
1.5549771709806297
],
[
1.962534486754383,
0.038460329003439236,
-0.8345503488840121
],
[
2.2984450645021783,
2.866702975594247,
-0.11412352690058059
... | [
[
3.863396066249331,
0,
-1.8013704728467888
],
[
-0.8399179184193833,
3.7709901954544107,
-1.8013704730731608
],
[
0,
0,
5.04359459
]
] | [
42,
42,
42,
42,
7,
7
] | [
1,
1,
1
] | -0.360682 | 0 | 0.004061 | 141 | 141 | [
"Mo",
"N"
] |
mp-570268 | mp-570268 | MnSbSe2I | # generated using pymatgen
data_MnSbSe2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03278521
_cell_length_b 7.03278521
_cell_length_c 10.19848347
_cell_angle_alpha 88.42299526
_cell_angle_beta 88.42299526
_cell_angle_gamma 33.57808615
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MnSbSe2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.46602200
_cell_length_b 4.06282200
_cell_length_c 10.19848347
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.64723674
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0,
0,
5.099241735
],
[
2.0314110004889625,
2.792223791027798,
3.1513263185363134
],
[
-2.4730268850260833e-15,
3.9380048328756097,
6.853611737985515
],
[
-1.618049398151801e-15,
0.9846055267625725,
2.617885586150697
],
[
... | [
[
4.062822000977927,
0,
2.4877609795015316e-16
],
[
-2.031411000488965,
6.730228623903406,
-0.19354541347817117
],
[
0,
0,
10.19848347
]
] | [
25,
25,
51,
51,
34,
34,
34,
34,
53,
53
] | [
1,
1,
1
] | -0.613411 | 0.6098 | 0.00433 | 12 | 12 | [
"I",
"Mn",
"Sb",
"Se"
] |
mp-1205817 | mp-1205817 | PrSnIr | # generated using pymatgen
data_PrSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52629331
_cell_length_b 7.52629331
_cell_length_c 4.21132200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999391
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52629331
_cell_length_b 7.52629331
_cell_length_c 4.21132200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.211322000000001,
2.6665632713132283,
1.5395406445965762
],
[
2.495446377321032e-15,
6.51796160277976,
0.684064106148185
],
[
4.211322000000002,
3.851398331466533,
-2.2236061363401918
],
[
2.105661000000002,
4.883634874575558,
2.819567217347759
],
[... | [
[
4.211322,
0,
2.5786910037394147e-16
],
[
2.495446377321032e-15,
6.517961602779761,
-3.7631473477977155
],
[
0,
0,
7.52629331
]
] | [
59,
59,
59,
50,
50,
50,
77,
77,
77
] | [
1,
1,
1
] | -0.766245 | 0 | 0 | 189 | 189 | [
"Ir",
"Pr",
"Sn"
] |
mp-1086667 | mp-1086667 | ScNiC2 | # generated using pymatgen
data_ScNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37339300
_cell_length_b 3.37339300
_cell_length_c 7.25255800
_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_ScNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37339300
_cell_length_b 3.37339300
_cell_length_c 7.25255800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.0328037349290219e-16,
1.6866965,
4.766395622716
],
[
1.6866965,
0,
2.486162377284
],
[
0,
0,
0
],
[
1.6866965,
1.6866965,
2.0656074698580438e-16
],
[
-1.0328037349290219e-16,
1.6866965,
1.189049631542
],
[
1.6866965,
0,
... | [
[
3.373393,
0,
2.0656074698580438e-16
],
[
-2.0656074698580438e-16,
3.373393,
2.0656074698580438e-16
],
[
0,
0,
7.252558
]
] | [
21,
21,
28,
28,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.284035 | 0 | 0.044094 | 129 | 129 | [
"C",
"Ni",
"Sc"
] |
mp-20461 | mp-20461 | BaPbO3 | # generated using pymatgen
data_BaPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15036645
_cell_length_b 6.15036645
_cell_length_c 6.13110795
_cell_angle_alpha 60.23374128
_cell_angle_beta 60.23374128
_cell_angle_gamma 89.75035477
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71686001
_cell_length_b 8.67896201
_cell_length_c 6.13110795
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.47354811
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.191623732945174,
1.2967741588234016,
4.611784287539232
],
[
2.632746856270538,
3.7589938467572424,
4.609247363437472
],
[
4.4121852946078555,
2.527884002790322,
1.5353326004883519
],
[
2.6610785576230502,
2.99912325767913e-17,
4.597116891030528
],
... | [
[
5.322157115246101,
0,
3.043867332061057
],
[
3.5022134739696114,
5.055768005580645,
0.02679786891564724
],
[
0,
0,
6.15036645
]
] | [
56,
56,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.108799 | 0.2052 | 0 | 12 | 12 | [
"Ba",
"O",
"Pb"
] |
mp-7752 | mp-7752 | Sr3SbN | # generated using pymatgen
data_Sr3SbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21599800
_cell_length_b 5.21599800
_cell_length_c 5.21599800
_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_Sr3SbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21599800
_cell_length_b 5.21599800
_cell_length_c 5.21599800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.596938813764749e-16,
2.607999,
2.607999
],
[
2.607999,
2.607999,
3.193877627529498e-16
],
[
2.607999,
0,
2.607999
],
[
0,
0,
0
],
[
2.607999,
2.607999,
2.6079990000000004
]
] | [
[
5.215998,
0,
3.193877627529498e-16
],
[
-3.193877627529498e-16,
5.215998,
3.193877627529498e-16
],
[
0,
0,
5.215998
]
] | [
38,
38,
38,
51,
7
] | [
1,
1,
1
] | -1.030062 | 0.2577 | 0 | 221 | 221 | [
"Sr",
"Sb",
"N"
] |
mp-864955 | mp-864955 | Mn2CrCo | # generated using pymatgen
data_Mn2CrCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06559105
_cell_length_b 4.06559105
_cell_length_c 4.06559105
_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_Mn2CrCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74961400
_cell_length_b 5.74961400
_cell_length_c 5.74961400
_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
],
[
2.3472700871324332,
1.6597705958876823,
4.065591049999999
],
[
1.1736350435662166,
0.8298852979438416,
2.0327955249999996
],
[
3.5209145197789975,
2.489652574290331,
6.098386574999999
]
] | [
[
3.52090513069865,
0,
2.0327955249999996
],
[
1.1736350435662157,
3.319541191775363,
2.032795525
],
[
0,
0,
4.065591049999999
]
] | [
25,
25,
24,
27
] | [
1,
1,
1
] | -0.048539 | 0 | 0 | 225 | 225 | [
"Mn",
"Cr",
"Co"
] |
mp-861930 | mp-861930 | LiPdAu2 | # generated using pymatgen
data_LiPdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52150663
_cell_length_b 4.52150663
_cell_length_c 4.52150663
_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_LiPdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39437600
_cell_length_b 6.39437600
_cell_length_c 6.39437600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6104930699731783,
1.845897352018522,
4.521506629999999
],
[
0,
0,
0
],
[
1.305246534986589,
0.9229486760092617,
2.260753314999999
],
[
3.915739604959767,
2.7688460280277836,
6.782259945
]
] | [
[
3.9157396049597666,
0,
2.2607533150000005
],
[
1.305246534986589,
3.691794704037045,
2.2607533150000005
],
[
0,
0,
4.521506629999999
]
] | [
3,
46,
79,
79
] | [
1,
1,
1
] | -0.340971 | 0 | 0 | 225 | 225 | [
"Li",
"Pd",
"Au"
] |
mp-1029359 | mp-1029359 | CaHfN2 | # generated using pymatgen
data_CaHfN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92352636
_cell_length_b 5.92352636
_cell_length_c 5.92352660
_cell_angle_alpha 32.25503220
_cell_angle_beta 32.25503220
_cell_angle_gamma 32.25503925
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaHfN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29082768
_cell_length_b 3.29082768
_cell_length_c 16.83166216
_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
],
[
2.3049091638101524,
1.4049727175049895,
3.8758764892603863
],
[
1.0947673153532358,
0.6673227015787799,
2.137440855346584
],
[
3.5150510122670697,
2.1426227334311996,
5.614312123174187
]
] | [
[
3.161319632355603,
0,
0.9141131892603866
],
[
1.448498695264702,
2.809945435009979,
0.9141131892603865
],
[
0,
0,
5.9235266
]
] | [
20,
72,
7,
7
] | [
1,
1,
1
] | -1.775179 | 0.6365 | 0 | 166 | 166 | [
"Ca",
"Hf",
"N"
] |
mp-7098 | mp-7098 | Np | # generated using pymatgen
data_Np
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61337500
_cell_length_b 4.61337500
_cell_length_c 3.46968700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np
_... | # generated using pymatgen
data_Np
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61337500
_cell_length_b 4.61337500
_cell_length_c 3.46968700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np
_... | [
[
-1.4124387317541048e-16,
2.3066875,
2.3066875
],
[
0,
0,
0
],
[
2.3641094040069994,
4.613375,
2.3066875000000002
],
[
1.1055775959929999,
2.3066875,
2.0894097638250316e-16
]
] | [
[
3.469687,
0,
2.1245705392965912e-16
],
[
-2.82487746350821e-16,
4.613375,
2.82487746350821e-16
],
[
0,
0,
4.613375
]
] | [
93,
93,
93,
93
] | [
1,
1,
1
] | 0.07949 | 0 | 0.07949 | 129 | 129 | [
"Np"
] |
mp-865830 | mp-865830 | Lu2CuOs | # generated using pymatgen
data_Lu2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74738765
_cell_length_b 4.74738765
_cell_length_c 4.74738765
_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_Lu2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71382000
_cell_length_b 6.71382000
_cell_length_c 6.71382000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.111358306512506,
2.907169338422634,
7.1210814749999995
],
[
1.3704527688375028,
0.9690564461408792,
2.373693825000001
],
[
2.740905537675004,
1.9381128922817565,
4.74738765
],
[
0,
0,
0
]
] | [
[
4.111358306512508,
0,
2.3736938249999997
],
[
1.3704527688375012,
3.8762257845635113,
2.373693825
],
[
0,
0,
4.747387649999999
]
] | [
71,
71,
29,
76
] | [
1,
1,
1
] | -0.36507 | 0 | 0 | 225 | 225 | [
"Cu",
"Lu",
"Os"
] |
mp-9250 | mp-9250 | RbLiSe | # generated using pymatgen
data_RbLiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63545200
_cell_length_b 4.63545200
_cell_length_c 7.60628300
_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_RbLiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63545200
_cell_length_b 4.63545200
_cell_length_c 7.60628300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.419197863600299e-16,
2.317726,
2.5653102171460005
],
[
2.317726,
0,
5.040972782854001
],
[
0,
0,
0
],
[
2.317726,
2.317726,
2.838395727200598e-16
],
[
2.317726,
0,
1.3726754678780002
],
[
-1.419197863600299e-16,
2.317726,
... | [
[
4.635452,
0,
2.838395727200598e-16
],
[
-2.838395727200598e-16,
4.635452,
2.838395727200598e-16
],
[
0,
0,
7.606283
]
] | [
37,
37,
3,
3,
34,
34
] | [
1,
1,
1
] | -1.337456 | 2.3188 | 0 | 129 | 129 | [
"Li",
"Rb",
"Se"
] |
mp-754213 | mp-754213 | Li2ZrCuO4 | # generated using pymatgen
data_Li2ZrCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40560858
_cell_length_b 5.40560858
_cell_length_c 5.40560858
_cell_angle_alpha 133.92992498
_cell_angle_beta 133.92992498
_cell_angle_gamma 67.19747950
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2ZrCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23036400
_cell_length_b 4.23036400
_cell_length_c 9.00502400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5946120993523587,
1.9144532745250453,
-1.6553158927841625
],
[
0.44538861684192527,
2.8716799117875684,
1.0474883972755498
],
[
2.7438355818627924,
0.9572266372625227,
1.0474883971561246
],
[
0,
0,
0
],
[
3.500061234635457,
1.86513312926673... | [
[
3.893059064373226,
0,
-1.655315892903588
],
[
-0.7038348656685083,
3.8289065490500915,
-1.6553158926647373
],
[
0,
0,
5.40560858
]
] | [
3,
3,
40,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.445841 | 0 | 0.070011 | 119 | 119 | [
"Li",
"Zr",
"Cu",
"O"
] |
mp-685146 | mp-685146 | CdTe | # generated using pymatgen
data_CdTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67575241
_cell_length_b 4.67575241
_cell_length_c 7.63690300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.35756683
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CdTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72108200
_cell_length_b 8.07229999
_cell_length_c 7.63690300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | [
[
3.6199002575412136,
0.6175147841158966,
7.635581815781
],
[
-1.2364747399677563,
3.457764104239952,
3.8171303157810006
],
[
-1.0228125243174513,
3.3328038276862966,
6.683611309219001
],
[
3.4062380418909086,
0.7424750606695518,
2.865159809219
]
] | [
[
4.67575241,
0,
2.8630726112560113e-16
],
[
-2.292326892426543,
4.075278888355848,
2.8630726112560113e-16
],
[
0,
0,
7.636903
]
] | [
48,
48,
52,
52
] | [
1,
1,
1
] | -0.66068 | 0.6224 | 0.008618 | 36 | 36 | [
"Cd",
"Te"
] |
mp-754516 | mp-754516 | LiNiP | # generated using pymatgen
data_LiNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73738000
_cell_length_b 3.73738000
_cell_length_c 5.80036700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73738000
_cell_length_b 3.73738000
_cell_length_c 5.80036700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
-1.1442426135493338e-16,
1.86869,
1.9549730947809998
],
[
1.86869,
0,
3.845393905219
],
[
0,
0,
0
],
[
1.8686899999999997,
1.86869,
2.2884852270986676e-16
],
[
-1.1442426135493338e-16,
1.86869,
4.526879024049
],
[
1.86869,
0,
... | [
[
3.73738,
0,
2.2884852270986676e-16
],
[
-2.2884852270986676e-16,
3.73738,
2.2884852270986676e-16
],
[
0,
0,
5.800367
]
] | [
3,
3,
28,
28,
15,
15
] | [
1,
1,
1
] | -0.600659 | 0 | 0.039894 | 129 | 129 | [
"Li",
"Ni",
"P"
] |
mp-26842 | mp-26842 | Ni(PO3)3 | # generated using pymatgen
data_Ni(PO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16329206
_cell_length_b 6.16329206
_cell_length_c 6.16329206
_cell_angle_alpha 105.81527150
_cell_angle_beta 105.81527150
_cell_angle_gamma 105.81526805
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ni(PO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.83247611
_cell_length_b 9.83247611
_cell_length_c 7.20019162
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.706261951121262,
5.4949711760858095,
2.8022472483296426
],
[
2.8419311528332067,
0.5459398436114765,
4.881365272015487
],
[
4.544365728192078,
2.8394853806141143,
-1.867729843123816
],
[
-1.543517298168588,
5.277185735128529,
1.4039997044543318
],
... | [
[
5.929983020134964,
0,
-1.679723309884713
],
[
-2.2216072948502896,
5.498105095990524,
-1.679723309884713
],
[
0,
0,
6.16329206
]
] | [
28,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.269677 | 0 | 0.047593 | 146 | 146 | [
"Ni",
"O",
"P"
] |
mp-1078698 | mp-1078698 | ZrCuGeAs | # generated using pymatgen
data_ZrCuGeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75369400
_cell_length_b 3.75369400
_cell_length_c 9.60709500
_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_ZrCuGeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75369400
_cell_length_b 3.75369400
_cell_length_c 9.60709500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.149237335519656e-16,
1.876847,
7.4176092282149995
],
[
1.876847,
0,
2.189485771785
],
[
0,
0,
4.8035475
],
[
1.8768469999999997,
1.876847,
4.8035475
],
[
0,
0,
0
],
[
1.8768469999999997,
1.876847,
2.298474671039312e-16
... | [
[
3.753694,
0,
2.298474671039312e-16
],
[
-2.298474671039312e-16,
3.753694,
2.298474671039312e-16
],
[
0,
0,
9.607095
]
] | [
40,
40,
29,
29,
32,
32,
33,
33
] | [
1,
1,
1
] | -0.590434 | 0 | 0 | 129 | 129 | [
"As",
"Cu",
"Ge",
"Zr"
] |
mp-1188734 | mp-1188734 | Pr(FeB)4 | # generated using pymatgen
data_Pr(FeB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09354000
_cell_length_b 7.09354000
_cell_length_c 3.80708300
_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_Pr(FeB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09354000
_cell_length_b 7.09354000
_cell_length_c 3.80708300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9035414999999998,
3.54677,
3.5467700000000004
],
[
3.4029116474710004,
0.94259668874,
2.7564219602800004
],
[
3.4029116474709995,
6.150943311260001,
4.337118039720001
],
[
1.4993701474709997,
6.3031919602799995,
2.604173311... | [
[
3.807083,
0,
2.3311660050191517e-16
],
[
-4.343540527811858e-16,
7.09354,
4.343540527811858e-16
],
[
0,
0,
7.09354
]
] | [
59,
59,
26,
26,
26,
26,
26,
26,
26,
26,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.414275 | 0 | 0 | 86 | 86 | [
"B",
"Fe",
"Pr"
] |
mp-756159 | mp-756159 | Li3Ni5O8 | # generated using pymatgen
data_Li3Ni5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84059931
_cell_length_b 5.84059908
_cell_length_c 5.85781659
_cell_angle_alpha 90.00000317
_cell_angle_beta 60.09718121
_cell_angle_gamma 60.00000400
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Ni5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84059919
_cell_length_b 5.84059919
_cell_length_c 14.36970209
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.8471376596913811,
2.3855785096237145,
4.38476651179279
],
[
0,
0,
2.9289083336218438
],
[
2.531526553267828,
0,
4.384766401368877
],
[
3.378664212959209,
2.3855785096237145,
5.840624579539824
],
[
0,
0,
0
],
[
0.8471376596913811... | [
[
5.063053106535656,
0,
2.911716135494067
],
[
1.6942753193827622,
4.771157019247429,
2.9117163563418935
],
[
0,
0,
5.8578166672436875
]
] | [
3,
3,
3,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.416326 | 0 | 0.011817 | 166 | 166 | [
"Li",
"Ni",
"O"
] |
mp-1225540 | mp-1225540 | ErCdIn | # generated using pymatgen
data_ErCdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87317941
_cell_length_b 4.87317941
_cell_length_c 7.32692300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999204
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErCdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87317941
_cell_length_b 4.87317941
_cell_length_c 7.32692300
_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,
5.412610500866999
],
[
0,
0,
1.9143124991330003
],
[
2.4365899981591572,
1.4067656656679104,
3.900919747507001
],
[
1.1519237417150105e-15,
2.8135313313358212,
3.4260032524930004
],
[
1.1519237417150105e-15,
2.8135313313358212,
0.34... | [
[
4.873179996318313,
0,
1.380459541219072e-15
],
[
-2.4365899981591546,
4.220296997003731,
2.983961783063643e-16
],
[
0,
0,
7.326923
]
] | [
68,
68,
48,
48,
49,
49
] | [
1,
1,
1
] | -0.344691 | 0 | 0.00499 | 164 | 164 | [
"Cd",
"Er",
"In"
] |
mp-1104488 | mp-1104488 | Sr(Cu2Sn)2 | # generated using pymatgen
data_Sr(Cu2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00318181
_cell_length_b 7.00318181
_cell_length_c 7.00318181
_cell_angle_alpha 108.22993795
_cell_angle_beta 108.22993795
_cell_angle_gamma 111.98337206
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr(Cu2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20998000
_cell_length_b 8.20998000
_cell_length_c 7.83394400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.7925064113436413,
1.4169277910183413,
5.9077747457964245
],
[
2.377519234030926,
4.2507833730550235,
-3.2862211926107268
],
[
2.4624858996839833,
1.6808504290845814,
1.7007395006352868
],
[
5.209948692485711,
0.14415823345820583,
1.7007395006355068
]... | [
[
6.651683164333439,
0,
-2.190814128406745
],
[
-3.4816575189588708,
5.667711164073365,
-2.1908141284075575
],
[
0,
0,
7.00318181
]
] | [
38,
38,
29,
29,
29,
29,
29,
29,
29,
29,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.219319 | 0 | 0.02758 | 140 | 140 | [
"Cu",
"Sn",
"Sr"
] |
mp-757234 | mp-757234 | VF4 | # generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80773600
_cell_length_b 5.26558800
_cell_length_c 5.62877700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF4... | # generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80773600
_cell_length_b 5.26558800
_cell_length_c 5.62877700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF4... | [
[
0,
0,
2.8143885
],
[
2.403868,
0,
1.471944625886375e-16
],
[
3.8831458666320002,
1.509386065788,
2.8143885000000006
],
[
3.6058019999999997,
4.575943408464,
4.2215827500000005
],
[
3.6058019999999997,
4.575943408464,
1.4071942500000005
... | [
[
4.807736,
0,
2.94388925177275e-16
],
[
-3.2242427449143566e-16,
5.265588,
3.2242427449143566e-16
],
[
0,
0,
5.628777
]
] | [
23,
23,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.994808 | 2.2223 | 0.012686 | 53 | 53 | [
"F",
"V"
] |
mp-1025358 | mp-1025358 | Er(Al2Mo)2 | # generated using pymatgen
data_Er(Al2Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45453647
_cell_length_b 5.45453647
_cell_length_c 5.45453647
_cell_angle_alpha 103.90276404
_cell_angle_beta 103.90276404
_cell_angle_gamma 121.29538310
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Er(Al2Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72358800
_cell_length_b 6.72358800
_cell_length_c 5.34739200
_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
],
[
4.660902848128827,
2.905135529040987,
8.075711253780375
],
[
2.330454919729193,
1.8491591400820655,
6.765125827764326
],
[
3.754484965701293,
4.754294669123053,
4.232948257580648
],
[
5.567325391330008,
4.754294669123052,
6.4... | [
[
4.660905178684739,
0,
2.6211760944265277
],
[
2.3304525891732806,
4.754294669123053,
1.3105880471181737
],
[
0,
0,
5.45453647
]
] | [
68,
13,
13,
13,
13,
42,
42
] | [
1,
1,
1
] | -0.379534 | 0 | 0.00464 | 139 | 139 | [
"Er",
"Al",
"Mo"
] |
mp-5163 | mp-5163 | LaRhO3 | # generated using pymatgen
data_LaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52133000
_cell_length_b 5.87862700
_cell_length_c 7.94544400
_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_LaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52133000
_cell_length_b 5.87862700
_cell_length_c 7.94544400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.64928320991,
3.3512112580089997,
5.959083000000001
],
[
5.40994820991,
5.466729241991,
1.9863610000000007
],
[
0.11138179008999997,
0.411897758009,
5.959083000000001
],
[
2.8720467900899997,
2.527415741991,
1.9863610000000003
],
[
2.760665,
... | [
[
5.52133,
0,
3.3808395557681277e-16
],
[
-3.599620869465604e-16,
5.878627,
3.599620869465604e-16
],
[
0,
0,
7.945444
]
] | [
57,
57,
57,
57,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.54501 | 0.5966 | 0 | 62 | 62 | [
"La",
"Rh",
"O"
] |
mp-510280 | mp-510280 | CeAgSb2 | # generated using pymatgen
data_CeAgSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41002000
_cell_length_b 4.41002000
_cell_length_c 10.49745800
_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_CeAgSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41002000
_cell_length_b 4.41002000
_cell_length_c 10.49745800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.20501,
0,
2.469904902988
],
[
-1.3501792192939527e-16,
2.20501,
8.027553097012
],
[
0,
0,
5.248729
],
[
2.20501,
2.20501,
5.248729
],
[
0,
0,
0
],
[
2.20501,
2.20501,
2.7003584385879053e-16
],
[
2.20501,
0,
... | [
[
4.41002,
0,
2.7003584385879053e-16
],
[
-2.7003584385879053e-16,
4.41002,
2.7003584385879053e-16
],
[
0,
0,
10.497458
]
] | [
58,
58,
47,
47,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.759511 | 0 | 0 | 129 | 129 | [
"Ag",
"Ce",
"Sb"
] |
mp-754153 | mp-754153 | LiH2BrO | # generated using pymatgen
data_LiH2BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77338129
_cell_length_b 5.77338129
_cell_length_c 8.04646200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.51079960
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiH2BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12831800
_cell_length_b 8.20110800
_cell_length_c 8.04646200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
4.023231
],
[
1.7959982264533056,
3.942081283483281,
6.0348465000000004
],
[
3.9259132726822124,
1.831070574934306,
2.0116155000000004
],
[
1.1805454786408047,
3.467268408887726,
0.4726008991079999
],
[
3.456606... | [
[
5.77338129,
0,
3.535176458527858e-16
],
[
-0.051469790864482036,
5.773151858417586,
3.535176458527858e-16
],
[
0,
0,
8.046462
]
] | [
3,
3,
3,
3,
1,
1,
1,
1,
1,
1,
1,
1,
35,
35,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.504624 | 4.3135 | 0 | 63 | 63 | [
"Br",
"H",
"Li",
"O"
] |
mp-18160 | mp-18160 | Cs2SrV4O12 | # generated using pymatgen
data_Cs2SrV4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06972800
_cell_length_b 8.06972800
_cell_length_c 5.70798400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2SrV4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06972800
_cell_length_b 8.06972800
_cell_length_c 5.70798400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.853992,
2.895262174044907e-32,
4.034864
],
[
2.8539919999999994,
4.034864,
4.218207725093519e-16
],
[
2.8539919999999994,
4.034864,
4.034864
],
[
-1.0989512846156671e-16,
1.7947236466559997,
1.794723646656
],
[
-3.842331997979217e-16,
6.275... | [
[
5.707984,
0,
3.495132167592153e-16
],
[
-4.941283282594886e-16,
8.069728,
4.941283282594886e-16
],
[
0,
0,
8.069728
]
] | [
55,
55,
38,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.56488 | 2.7627 | 0 | 123 | 123 | [
"Cs",
"O",
"Sr",
"V"
] |
mp-5051 | mp-5051 | Ho2Mo2C3 | # generated using pymatgen
data_Ho2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08534743
_cell_length_b 6.08534743
_cell_length_c 5.71005662
_cell_angle_alpha 68.71994079
_cell_angle_beta 68.71994079
_cell_angle_gamma 31.84883456
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.70363801
_cell_length_b 3.33926200
_cell_length_c 5.71005662
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.17336069
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.471453726702985,
4.366470926666962,
-0.9281115646839421
],
[
1.1483876966042437,
0.9213050763302055,
4.024935415050649
],
[
2.308419684948676,
3.563500989507831,
2.005334985201741
],
[
0.3114217383585523,
1.7242750134893372,
1.091488865164966
],
[
... | [
[
3.2111160577746003,
0,
-0.9161901478785011
],
[
-0.5912746344673714,
5.287776002997168,
-2.0723334317547915
],
[
0,
0,
6.08534743
]
] | [
67,
67,
42,
42,
6,
6,
6
] | [
1,
1,
1
] | -0.365025 | 0 | 0 | 12 | 12 | [
"C",
"Ho",
"Mo"
] |
mp-1206423 | mp-1206423 | NdIn | # generated using pymatgen
data_NdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88204800
_cell_length_b 3.88204800
_cell_length_c 3.88204800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | # generated using pymatgen
data_NdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88204800
_cell_length_b 3.88204800
_cell_length_c 3.88204800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | [
[
0,
0,
0
],
[
1.9410239999999999,
1.941024,
1.9410240000000003
]
] | [
[
3.882048,
0,
2.3770688286681923e-16
],
[
-2.3770688286681923e-16,
3.882048,
2.3770688286681923e-16
],
[
0,
0,
3.882048
]
] | [
60,
49
] | [
1,
1,
1
] | -0.48896 | 0 | 0 | 221 | 221 | [
"In",
"Nd"
] |
mp-570751 | mp-570751 | Nb3Te | # generated using pymatgen
data_Nb3Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30287000
_cell_length_b 5.30287000
_cell_length_c 5.30287000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Nb3Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30287000
_cell_length_b 5.30287000
_cell_length_c 5.30287000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.6514349999999998,
3.9771525000000003,
4.0588392323715786e-16
],
[
-1.6235356929486313e-16,
2.651435,
3.9771525000000003
],
[
2.651435,
1.3257175,
2.435303539422947e-16
],
[
-1.6235356929486313e-16,
2.651435,
1.3257175000000003
],
[
1.3257175,
... | [
[
5.30287,
0,
3.2470713858972627e-16
],
[
-3.2470713858972627e-16,
5.30287,
3.2470713858972627e-16
],
[
0,
0,
5.30287
]
] | [
41,
41,
41,
41,
41,
41,
52,
52
] | [
1,
1,
1
] | -0.263268 | 0 | 0.044287 | 223 | 223 | [
"Nb",
"Te"
] |
mp-30661 | mp-30661 | ScGaPd2 | # generated using pymatgen
data_ScGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52384857
_cell_length_b 4.52384857
_cell_length_c 4.52384857
_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_ScGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39768800
_cell_length_b 6.39768800
_cell_length_c 6.39768800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6118451896626027,
1.846853445019891,
4.52384857
],
[
0,
0,
0
],
[
3.9177677844939045,
2.7702801675298367,
6.785772854999999
],
[
1.3059225948313014,
0.9234267225099447,
2.261924284999999
]
] | [
[
3.9177677844939054,
0,
2.2619242850000005
],
[
1.3059225948313016,
3.693706890039782,
2.261924285
],
[
0,
0,
4.523848569999999
]
] | [
21,
31,
46,
46
] | [
1,
1,
1
] | -0.873177 | 0 | 0 | 225 | 225 | [
"Sc",
"Ga",
"Pd"
] |
mp-28460 | mp-28460 | Br2O | # generated using pymatgen
data_Br2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34793200
_cell_length_b 7.08529000
_cell_length_c 10.40958000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Br2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34793200
_cell_length_b 7.08529000
_cell_length_c 10.40958000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
2.706700716232,
2.28076902158,
5.278073443200001
],
[
1.6412312837679994,
5.82341402158,
5.131506556800001
],
[
3.815197283768,
2.28076902158,
0.07328344320000038
],
[
0.5327347162319996,
5.82341402158,
10.3362965568
],
[
0.31263805045999976,
... | [
[
4.347932,
0,
2.662340503355175e-16
],
[
-4.3384888597653746e-16,
7.08529,
4.3384888597653746e-16
],
[
0,
0,
10.40958
]
] | [
35,
35,
35,
35,
35,
35,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.066112 | 1.4541 | 0.044277 | 33 | 33 | [
"Br",
"O"
] |
mp-559612 | mp-559612 | KLiO | # generated using pymatgen
data_KLiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46432472
_cell_length_b 5.46432472
_cell_length_c 6.49987100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.45198728
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KLiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46590800
_cell_length_b 8.81064200
_cell_length_c 6.49987100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KL... | [
[
-0.3911250076450379,
4.297166907274535,
6.499871
],
[
4.216663235605202,
0.9156273030421205,
6.499871
],
[
3.1604305983748793,
1.6907698021162076,
3.2499355000000003
],
[
0.6651076295852858,
3.5220244082004486,
3.2499355000000003
],
[
0.479018594... | [
[
5.46432472,
0,
3.345933888924878e-16
],
[
-1.6387864920398347,
5.212794210316656,
3.345933888924878e-16
],
[
0,
0,
6.499871
]
] | [
19,
19,
19,
19,
3,
3,
3,
3,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.642432 | 2.3844 | 0.012296 | 64 | 64 | [
"K",
"Li",
"O"
] |
mp-1106398 | mp-1106398 | V5Ge3B | # generated using pymatgen
data_V5Ge3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35229590
_cell_length_b 7.35229590
_cell_length_c 4.94085700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999913
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V5Ge3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35229590
_cell_length_b 7.35229590
_cell_length_c 4.94085700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.940857000000001,
2.1224250271200464,
3.6761479177723273
],
[
4.940857000000002,
4.244850054240095,
-6.445534797393114e-8
],
[
2.470428500000002,
4.244850054240095,
-6.445534797393114e-8
],
[
2.470428500000001,
2.1224250271200464,
3.6761479177723273
]... | [
[
4.940857,
0,
3.025402355047397e-16
],
[
2.437755007395298e-15,
6.367275081360141,
-3.676148046683021
],
[
0,
0,
7.3522959
]
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
32,
32,
32,
32,
32,
32,
5,
5
] | [
1,
1,
1
] | -0.458095 | 0 | 0 | 193 | 193 | [
"B",
"Ge",
"V"
] |
mp-1216716 | mp-1216716 | U2Al3Ga | # generated using pymatgen
data_U2Al3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46035097
_cell_length_b 5.46035097
_cell_length_c 5.46035166
_cell_angle_alpha 59.98364866
_cell_angle_beta 59.98364866
_cell_angle_gamma 59.98365613
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2Al3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45900187
_cell_length_b 5.45900187
_cell_length_c 13.37672659
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7825837404374779,
0.5533019989008995,
4.104429836317213
],
[
5.521965848199257,
3.9041377731195595,
6.8135753400334975
],
[
0.7882631389805702,
2.2287198860102286,
1.3644133790876785
],
[
2.364011655337797,
2.8525805488268165e-17,
1.364413379087678
]... | [
[
4.728023310675594,
0,
2.728826758175356
],
[
1.5765262779611406,
4.457439772020458,
2.728826758175356
],
[
0,
0,
5.46035166
]
] | [
92,
92,
13,
13,
13,
31
] | [
1,
1,
1
] | -0.174383 | 0 | 0.028111 | 166 | 166 | [
"Al",
"Ga",
"U"
] |
mp-1226271 | mp-1226271 | CrFe3Sb4 | # generated using pymatgen
data_CrFe3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99011839
_cell_length_b 3.99011839
_cell_length_c 10.40404200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000643
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CrFe3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99011839
_cell_length_b 3.99011839
_cell_length_c 10.40404200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0,
0,
5.202021
],
[
0,
0,
7.694735826822001
],
[
0,
0,
2.709306173178
],
[
1.9950590011013594,
1.1518480005982963,
1.4584073954340009
],
[
1.9950590011013594,
1.1518480005982963,
6.493027359654001
],
[
... | [
[
3.9901180022027183,
0,
1.1303084373842474e-15
],
[
-1.9950590011013591,
3.4555440017948893,
2.4432428572662448e-16
],
[
0,
0,
10.404042
]
] | [
24,
26,
26,
26,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.046731 | 0 | 0.070275 | 164 | 164 | [
"Cr",
"Fe",
"Sb"
] |
mp-22775 | mp-22775 | Sr(Sb3Ru)4 | # generated using pymatgen
data_Sr(Sb3Ru)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15252586
_cell_length_b 8.15252586
_cell_length_c 8.15252586
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr(Sb3Ru)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41372600
_cell_length_b 9.41372600
_cell_length_c 9.41372600
_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
],
[
4.441871474877411,
1.0609610781512326,
4.4402840789871965
],
[
-1.9146626553356452,
5.438215153963368,
2.707741894319852
],
[
3.7522973048164627,
4.377247419302646,
-2.7077446121165307
],
[
4.5465201102826365,
3.316292997660904,
... | [
[
7.686275094030525,
0,
-2.7175086212048596
],
[
-3.8431375470152624,
6.656509490430414,
-2.717508619397571
],
[
0,
0,
8.15252586
]
] | [
38,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.442294 | 0 | 0 | 204 | 204 | [
"Ru",
"Sb",
"Sr"
] |
mp-1102254 | mp-1102254 | Cs2GeSe3 | # generated using pymatgen
data_Cs2GeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28820807
_cell_length_b 8.28820807
_cell_length_c 10.67340981
_cell_angle_alpha 59.03295959
_cell_angle_beta 59.03295959
_cell_angle_gamma 54.48354243
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2GeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.73780800
_cell_length_b 7.58779200
_cell_length_c 10.67340981
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.36173801
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.218596204600074,
5.079185940738824,
4.7389919288451425
],
[
3.8341369941282344,
2.2215999405250804,
10.260689445092865
],
[
5.824622304744421,
0.5224661400208891,
5.651318168164166
],
[
4.228110893983886,
6.778319741243015,
9.34836320577384
],
[
... | [
[
6.966024935860499,
0,
3.008169547464918
],
[
3.0867082628678078,
7.300785881263904,
2.4218073060205194
],
[
0,
0,
9.56970452045257
]
] | [
55,
55,
55,
55,
32,
32,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.136401 | 1.6914 | 0 | 12 | 12 | [
"Cs",
"Ge",
"Se"
] |
mp-1104743 | mp-1104743 | Nd3Rh2 | # generated using pymatgen
data_Nd3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60807351
_cell_length_b 7.60807351
_cell_length_c 7.60807374
_cell_angle_alpha 71.46585159
_cell_angle_beta 71.46585159
_cell_angle_gamma 71.46584796
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88634826
_cell_length_b 8.88634826
_cell_length_c 16.85358990
_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
],
[
1.8223499532035725,
1.4248681029839827,
2.532995278426904
],
[
7.131014790498206,
5.575633537908542,
9.911832117081076
],
[
5.831674884595393,
5.845096847069777,
6.0404973358382525
],
[
6.606808165443773,
2.3492913451654815,
... | [
[
7.213476003463675,
0,
2.4183768277539897
],
[
1.7398887402381036,
7.000501640892525,
2.4183768277539897
],
[
0,
0,
7.60807374
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.615563 | 0 | 0 | 148 | 148 | [
"Nd",
"Rh"
] |
mp-570959 | mp-570959 | Dy2CdSe4 | # generated using pymatgen
data_Dy2CdSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35611418
_cell_length_b 8.35611418
_cell_length_c 8.35611418
_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_Dy2CdSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.81733000
_cell_length_b 11.81733000
_cell_length_c 11.81733000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
8.442708349603935,
5.969896325585229,
10.445142724999998
],
[
8.442708349603935,
5.969896325585229,
14.623199815
],
[
7.236607156803373,
2.558526996679384,
12.53417127
],
[
4.824404771202248,
5.969896325585229,
12.53417127
],
[
2.412202385601124,... | [
[
7.236607156803374,
0,
4.178057089999999
],
[
2.412202385601123,
6.822738657811691,
4.178057089999999
],
[
0,
0,
8.35611418
]
] | [
66,
66,
66,
66,
48,
48,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.777897 | 0.5809 | 0 | 227 | 227 | [
"Cd",
"Dy",
"Se"
] |
mp-21487 | mp-21487 | EuIn2Rh | # generated using pymatgen
data_EuIn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71422024
_cell_length_b 5.71422024
_cell_length_c 8.23025400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.41352618
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuIn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33534400
_cell_length_b 10.57421601
_cell_length_c 8.23025400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1676720014267383,
4.6177072595718816,
6.172690500000002
],
[
-3.411292240363548e-16,
0.6694007443803969,
2.0575635
],
[
-1.016886194123189e-15,
3.7122371428150136,
3.69307957488
],
[
2.167672001426739,
1.5748708611372655,
4.537174425120001
],
[
... | [
[
4.335344002853479,
0,
1.228103004142564e-15
],
[
-2.1676720014267405,
5.287108003952279,
3.4989507632695104e-16
],
[
0,
0,
8.230254
]
] | [
63,
63,
49,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | -0.539637 | 0 | 0 | 63 | 63 | [
"Eu",
"In",
"Rh"
] |
mp-975769 | mp-975769 | PrYZn2 | # generated using pymatgen
data_PrYZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16509401
_cell_length_b 5.16509401
_cell_length_c 5.16509401
_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_PrYZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30454600
_cell_length_b 7.30454600
_cell_length_c 7.30454600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9820684170632226,
2.1086407996676373,
5.165094009999998
],
[
0,
0,
0
],
[
4.4731026255948345,
3.162961199501457,
7.7476410149999975
],
[
1.4910342085316113,
1.0543203998338184,
2.582547004999999
]
] | [
[
4.473102625594835,
0,
2.5825470049999995
],
[
1.4910342085316106,
4.217281599335277,
2.582547005
],
[
0,
0,
5.165094009999999
]
] | [
59,
39,
30,
30
] | [
1,
1,
1
] | -0.328933 | 0 | 0.007555 | 225 | 225 | [
"Pr",
"Y",
"Zn"
] |
mp-131 | mp-131 | Zr | # generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23923183
_cell_length_b 3.23923183
_cell_length_c 5.17222000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999645
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr
... | # generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23923183
_cell_length_b 3.23923183
_cell_length_c 5.17222000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr
... | [
[
1.619616001905725,
0.9350856677840367,
3.879165000000001
],
[
-4.586079678279471e-17,
1.870171335568074,
1.2930550000000005
]
] | [
[
3.2392320038114493,
0,
9.175997458049986e-16
],
[
-1.6196160019057249,
2.8052570033521107,
1.9834574461528618e-16
],
[
0,
0,
5.17222
]
] | [
40,
40
] | [
1,
1,
1
] | 0 | 0 | 0 | 194 | 194 | [
"Zr"
] |
mp-989649 | mp-989649 | CaMoN3 | # generated using pymatgen
data_CaMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58152400
_cell_length_b 4.40380800
_cell_length_c 10.17818471
_cell_angle_alpha 79.05024373
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40380800
_cell_length_b 3.58152400
_cell_length_c 10.17818471
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.94975627
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7907619999999995,
0.4871739779382581,
2.3694776405512603
],
[
1.7907619999999997,
3.8364588658387113,
6.972212040726464
],
[
-1.789149228277699e-16,
2.9219024285587882,
3.575194050792254
],
[
-8.583123331322175e-17,
1.4017304152181809,
5.76649563048547... | [
[
3.581524,
0,
2.1930509513347125e-16
],
[
-2.6474615614099166e-16,
4.323632843776969,
-0.8364950287222759
],
[
0,
0,
10.17818471
]
] | [
20,
20,
42,
42,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.766569 | 0 | 0.026769 | 10 | 10 | [
"Ca",
"Mo",
"N"
] |
mp-1210703 | mp-1210703 | Mg3Pd5 | # generated using pymatgen
data_Mg3Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34690800
_cell_length_b 5.51642300
_cell_length_c 10.59412400
_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_Mg3Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34690800
_cell_length_b 5.51642300
_cell_length_c 10.59412400
_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,
5.297062
],
[
-1.6889174424232097e-16,
2.7582115,
1.6889174424232097e-16
],
[
2.173454,
0.830624360379,
1.4380146093880002
],
[
2.1734539999999996,
4.685798639621,
9.156109390612
],
[
2.173454,
1.9275871396209998,
6.735076609388001
... | [
[
4.346908,
0,
2.6617134841940116e-16
],
[
-3.3778348848464193e-16,
5.516423,
3.3778348848464193e-16
],
[
0,
0,
10.594124
]
] | [
12,
12,
12,
12,
12,
12,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.648498 | 0 | 0 | 55 | 55 | [
"Mg",
"Pd"
] |
mp-1185525 | mp-1185525 | Lu3Th | # generated using pymatgen
data_Lu3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04266989
_cell_length_b 7.04266989
_cell_length_c 5.67991300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999894
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04266989
_cell_length_b 7.04266989
_cell_length_c 5.67991300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.259934750000002,
5.08641307505807,
-1.767255984283231
],
[
4.259934750000001,
2.0254360505922184,
-3.747156006402172e-8
],
[
4.259934750000002,
5.086413075058071,
1.767255796080958
],
[
1.4199782500000004,
1.0127180252961092,
5.288590816446315
],
[... | [
[
5.679913,
0,
3.47794363744272e-16
],
[
2.3350942421467894e-15,
6.099131100354179,
-3.521335057836916
],
[
0,
0,
7.04266989
]
] | [
71,
71,
71,
71,
71,
71,
90,
90
] | [
1,
1,
1
] | 0.030852 | 0 | 0.030852 | 194 | 194 | [
"Lu",
"Th"
] |
mp-15681 | mp-15681 | CrAs2 | # generated using pymatgen
data_CrAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74370727
_cell_length_b 4.74370727
_cell_length_c 7.42636643
_cell_angle_alpha 62.07268016
_cell_angle_beta 62.07268016
_cell_angle_gamma 39.76447331
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92190400
_cell_length_b 3.22655600
_cell_length_c 7.42636643
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.87023812
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.524390540946916,
2.6845385622504976,
5.88058370320285
],
[
1.0456774031842446,
1.7454807817802385,
2.479206991678241
],
[
2.157661541057892,
0.8944474856758704,
4.69188542590097
],
[
2.4124064030732693,
3.5355718583548668,
3.667905268980122
],
[
... | [
[
3.13111651571506,
0,
0.7789563492601573
],
[
1.438951428416101,
4.430019344030736,
0.8983908178646954
],
[
0,
0,
6.682443527756239
]
] | [
24,
24,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.121134 | 0 | 0.006276 | 12 | 12 | [
"As",
"Cr"
] |
mp-863739 | mp-863739 | ErCdRh2 | # generated using pymatgen
data_ErCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68076688
_cell_length_b 4.68076688
_cell_length_c 4.68076688
_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_ErCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61960400
_cell_length_b 6.61960400
_cell_length_c 6.61960400
_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
],
[
2.702442018181885,
1.9109150768198713,
4.68076688
],
[
4.053663027272827,
2.866372615229805,
7.02115032
],
[
1.3512210090909424,
0.955457538409936,
2.34038344
]
] | [
[
4.053663027272827,
0,
2.3403834400000005
],
[
1.3512210090909413,
3.821830153639739,
2.34038344
],
[
0,
0,
4.680766879999999
]
] | [
68,
48,
45,
45
] | [
1,
1,
1
] | -0.595897 | 0 | 0 | 225 | 225 | [
"Er",
"Cd",
"Rh"
] |
mp-977426 | mp-977426 | NbCo3 | # generated using pymatgen
data_NbCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20143179
_cell_length_b 5.20143179
_cell_length_c 4.16075200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999727
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20143179
_cell_length_b 5.20143179
_cell_length_c 4.16075200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1205640000000003,
1.5015240633698472,
2.6007158234561505
],
[
1.040188000000001,
3.0030481267396945,
-1.4308770037721338e-7
],
[
1.040188000000001,
3.0860373617221453,
2.600715747958071
],
[
1.0401879999999997,
0.7092674141936979,
3.9729445924635147
... | [
[
4.160752,
0,
2.547725809422974e-16
],
[
1.7246064089110204e-15,
4.504572190109541,
-2.6007161096315503
],
[
0,
0,
5.20143179
]
] | [
41,
41,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.159329 | 0 | 0 | 194 | 194 | [
"Co",
"Nb"
] |
mp-1094863 | mp-1094863 | MgGa | # generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34813100
_cell_length_b 4.74663500
_cell_length_c 4.90436500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34813100
_cell_length_b 4.74663500
_cell_length_c 4.90436500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
1.6740655,
1.18665875,
1.4823835561700005
],
[
1.6740654999999998,
3.55997625,
3.4219814438300005
],
[
-2.179856759801549e-16,
3.55997625,
0.9137028169600002
],
[
-7.266189199338497e-17,
1.18665875,
3.9906621830400004
]
] | [
[
3.348131,
0,
2.0501389561380135e-16
],
[
-2.906475679735399e-16,
4.746635,
2.906475679735399e-16
],
[
0,
0,
4.904365
]
] | [
12,
12,
31,
31
] | [
1,
1,
1
] | -0.124018 | 0 | 0.0243 | 51 | 51 | [
"Ga",
"Mg"
] |
mp-1078631 | mp-1078631 | SrBiS2F | # generated using pymatgen
data_SrBiS2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06504500
_cell_length_b 4.06504500
_cell_length_c 14.25333300
_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_SrBiS2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06504500
_cell_length_b 4.06504500
_cell_length_c 14.25333300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.244561086909988e-16,
2.0325225,
12.787277927619
],
[
2.0325225,
0,
1.4660550723810002
],
[
-1.244561086909988e-16,
2.0325225,
5.233296504279
],
[
2.0325225,
0,
9.020036495721
],
[
-1.244561086909988e-16,
2.0325225,
8.708373116343001
... | [
[
4.065045,
0,
2.489122173819976e-16
],
[
-2.489122173819976e-16,
4.065045,
2.489122173819976e-16
],
[
0,
0,
14.253333
]
] | [
38,
38,
83,
83,
16,
16,
16,
16,
9,
9
] | [
1,
1,
1
] | -2.068931 | 1.1263 | 0.008655 | 129 | 129 | [
"Bi",
"F",
"S",
"Sr"
] |
mp-862600 | mp-862600 | Be2PtRh | # generated using pymatgen
data_Be2PtRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97607699
_cell_length_b 3.97607699
_cell_length_c 3.97607699
_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_Be2PtRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62302200
_cell_length_b 5.62302200
_cell_length_c 5.62302200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.147794560247587,
0.8116133169601017,
1.9880384949999992
],
[
3.443383680742765,
2.4348399508803036,
5.964115485
],
[
2.295589120495177,
1.6232266339202028,
3.9760769899999997
],
[
0,
0,
0
]
] | [
[
3.4433836807427656,
0,
1.9880384949999996
],
[
1.1477945602475876,
3.2464532678404043,
1.9880384950000003
],
[
0,
0,
3.9760769899999993
]
] | [
4,
4,
78,
45
] | [
1,
1,
1
] | -0.765472 | 0 | 0 | 225 | 225 | [
"Be",
"Pt",
"Rh"
] |
mp-867919 | mp-867919 | ErNbRu2 | # generated using pymatgen
data_ErNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61962335
_cell_length_b 4.61962335
_cell_length_c 4.61962335
_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_ErNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53313399
_cell_length_b 6.53313399
_cell_length_c 6.53313399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6671407846771804,
1.8859533352244435,
4.619623349999999
],
[
0,
0,
0
],
[
4.000711177015771,
2.8289300028366657,
6.929435025
],
[
1.3335703923385902,
0.9429766676122215,
2.3098116749999997
]
] | [
[
4.000711177015772,
0,
2.3098116749999997
],
[
1.3335703923385895,
3.771906670448888,
2.309811675
],
[
0,
0,
4.6196233499999995
]
] | [
68,
41,
44,
44
] | [
1,
1,
1
] | -0.354403 | 0 | 0 | 225 | 225 | [
"Er",
"Nb",
"Ru"
] |
mp-505784 | mp-505784 | CsAl(MoO4)2 | # generated using pymatgen
data_CsAl(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65032389
_cell_length_b 5.65032389
_cell_length_c 8.26478600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999875
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CsAl(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65032389
_cell_length_b 5.65032389
_cell_length_c 8.26478600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
0,
0,
4.132393
],
[
2.8251619983778844,
1.6311079991774584,
2.4611788877260015
],
[
2.0853569242989805e-15,
3.2622159983549173,
5.803607112274001
],
[
2.8251619983778844,
1.6311079991774584,
0.7079202448300016
],
[
2.... | [
[
5.650323996755768,
0,
1.60060651939668e-15
],
[
-2.8251619983778817,
4.8933239975323755,
3.4598255330171607e-16
],
[
0,
0,
8.264786
]
] | [
55,
13,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.386029 | 3.8794 | 0 | 164 | 164 | [
"Al",
"Cs",
"Mo",
"O"
] |
mp-1018731 | mp-1018731 | HoSI | # generated using pymatgen
data_HoSI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16203800
_cell_length_b 5.34899200
_cell_length_c 10.13425200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoSI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16203800
_cell_length_b 5.34899200
_cell_length_c 10.13425200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
2.081019,
2.674496,
9.01426514022
],
[
0,
0,
1.11998685978
],
[
2.081019,
0,
9.49331123226
],
[
-1.6376564828662e-16,
2.674496,
0.6409407677400001
],
[
2.081019,
0,
3.3384151595880005
],
[
-1.6376564828662e-16,
2.674496,
6... | [
[
4.162038,
0,
2.5485132573148256e-16
],
[
-3.2753129657324e-16,
5.348992,
3.2753129657324e-16
],
[
0,
0,
10.134252
]
] | [
67,
67,
16,
16,
53,
53
] | [
1,
1,
1
] | -2.109409 | 2.7206 | 0 | 59 | 59 | [
"Ho",
"I",
"S"
] |
mp-30730 | mp-30730 | Ho5Pb3 | # generated using pymatgen
data_Ho5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02936434
_cell_length_b 9.02936434
_cell_length_c 6.60772000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000251
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02936434
_cell_length_b 9.02936434
_cell_length_c 6.60772000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.607720000000001,
5.213105800458116,
2.2837451453947252e-7
],
[
3.3038600000000007,
2.606552900229059,
4.514682284187256
],
[
6.6077200000000005,
2.606552900229059,
4.514682284187256
],
[
3.3038600000000016,
5.213105800458116,
2.283745140953833e-7
],
... | [
[
6.60772,
0,
4.046061573830974e-16
],
[
2.993810053774269e-15,
7.819658700687174,
-4.5146818274382285
],
[
0,
0,
9.02936434
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.526445 | 0 | 0 | 193 | 193 | [
"Ho",
"Pb"
] |
mp-1027642 | mp-1027642 | Te3Mo2S | # generated using pymatgen
data_Te3Mo2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46318099
_cell_length_b 3.46318099
_cell_length_c 39.22580700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001890
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Te3Mo2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46318099
_cell_length_b 3.46318099
_cell_length_c 39.22580700
_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,
26.327341787418
],
[
0,
0,
11.587813323291002
],
[
1.7315900003306324,
0.9997343336135931,
22.647725735976
],
[
1.7315900003306324,
0.9997343336135931,
18.958067877942003
],
[
0,
0,
30.019078613223
],
[
0,
0,
15.2785... | [
[
3.4631800006612656,
0,
9.810390501651479e-16
],
[
-1.7315900003306337,
2.99920300084078,
2.1205867571357314e-16
],
[
0,
0,
39.225807
]
] | [
52,
52,
52,
52,
52,
52,
42,
42,
42,
42,
16,
16
] | [
1,
1,
1
] | -0.657665 | 0.3052 | 0.060258 | 156 | 156 | [
"Mo",
"S",
"Te"
] |
mp-624 | mp-624 | B6As | # generated using pymatgen
data_B6As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33423247
_cell_length_b 5.33423247
_cell_length_c 5.33423277
_cell_angle_alpha 70.55465397
_cell_angle_beta 70.55465397
_cell_angle_gamma 70.55465632
_symmetry_Int_Tables_number 1
_chemical_formula_structural B6... | # generated using pymatgen
data_B6As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16140800
_cell_length_b 6.16140800
_cell_length_c 11.92465884
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.189530719085147,
4.7956154527541655,
7.098982557869271
],
[
5.8008986721113684,
3.2889096367597745,
8.1997818315856
],
[
1.8089212313135288,
3.5470002822730855,
2.5569762530607334
],
[
1.11731824858289,
0.8656922312424213,
4.515939923242312
],
[
... | [
[
5.0299650642990885,
0,
1.775806153816618
],
[
1.2562859123122005,
4.870553793419721,
1.775806153816618
],
[
0,
0,
5.33423277
]
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
33,
33
] | [
1,
1,
1
] | -0.170314 | 2.9721 | 0 | 166 | 166 | [
"As",
"B"
] |
mp-1173429 | mp-1173429 | Rb2PtI5 | # generated using pymatgen
data_Rb2PtI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10235905
_cell_length_b 8.10235905
_cell_length_c 11.71511100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.64782471
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2PtI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33539600
_cell_length_b 13.24550000
_cell_length_c 11.71511100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.001043111638608,
4.024509179777808,
8.78633325
],
[
3.60562654981717,
0.6257792204339615,
2.9287777500000005
],
[
-0.6230033371819031,
3.6061072212752654,
2.9287777500000005
],
[
1.7724132246395348,
7.004837180619112,
8.78633325
],
[
0,
0,
... | [
[
8.10235905,
0,
4.961264038062546e-16
],
[
-2.7243192755432966,
7.630616401053073,
4.961264038062546e-16
],
[
0,
0,
11.715111
]
] | [
37,
37,
37,
37,
78,
78,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.045134 | 0 | 0.038492 | 63 | 63 | [
"I",
"Pt",
"Rb"
] |
mp-1226078 | mp-1226078 | CoBiTe | # generated using pymatgen
data_CoBiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83893800
_cell_length_b 5.49454479
_cell_length_c 6.41923351
_cell_angle_alpha 93.27973493
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoBiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49454479
_cell_length_b 3.83893800
_cell_length_c 6.41923351
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.27973493
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9434892350659998,
2.7427726763227103,
3.052442780224937
],
[
0.026150845656000003,
0,
1.6012774713808435e-18
],
[
1.945600650966,
3.97079977223803,
0.710291384494929
],
[
1.9456006509660002,
1.5147455804073906,
5.394594175954946
],
[
0.02555964... | [
[
3.838938,
0,
2.350671566912571e-16
],
[
-3.3589277788474266e-16,
5.4855453526454205,
-0.3143479495501254
],
[
0,
0,
6.41923351
]
] | [
27,
27,
83,
83,
52,
52
] | [
1,
1,
1
] | -0.202706 | 0 | 0.070035 | 10 | 10 | [
"Bi",
"Co",
"Te"
] |
mp-1215706 | mp-1215706 | ZnCu(WO4)2 | # generated using pymatgen
data_ZnCu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74524600
_cell_length_b 5.01087319
_cell_length_c 5.88285058
_cell_angle_alpha 88.35376520
_cell_angle_beta 86.01154898
_cell_angle_gamma 87.15014310
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ZnCu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74524600
_cell_length_b 5.01087319
_cell_length_c 5.88285058
_cell_angle_alpha 88.35376520
_cell_angle_beta 86.01154898
_cell_angle_gamma 87.15014310
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4944811857343043,
3.7027591875975694,
2.1622683603744184
],
[
2.4212580332335842,
1.2295985434046126,
4.0771731298847325
],
[
4.902050523068672,
3.7845943392011856,
5.316073919886459
],
[
0.07816450536993051,
1.2553042968398014,
1.0427840956228331
],... | [
[
4.733753444336219,
0,
0.33005746280153153
],
[
0.2397027823350585,
5.003066063680174,
0.1439536899610116
],
[
0,
0,
5.88285058
]
] | [
30,
29,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.874978 | 0.3997 | 0.03805 | 1 | 1 | [
"Cu",
"O",
"W",
"Zn"
] |
mp-778167 | mp-778167 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70797300
_cell_length_b 4.71327400
_cell_length_c 9.03428100
_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_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70797300
_cell_length_b 4.71327400
_cell_length_c 9.03428100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.650229711155,
3.36308596359,
7.643923222662001
],
[
4.650229711155,
3.36308596359,
1.3903577773380005
],
[
0.09474795662499978,
3.5242233751020002,
4.5171405
],
[
2.4487344566249996,
1.189050624898,
2.2275009280365672e-16
],
[
2.296243211154999... | [
[
4.707973,
0,
2.882802032461081e-16
],
[
-2.886047958802221e-16,
4.713274,
2.886047958802221e-16
],
[
0,
0,
9.034281
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.703793 | 0.347 | 0.024988 | 31 | 31 | [
"F",
"O",
"V"
] |
mp-1104068 | mp-1104068 | Lu(Mo3Se4)2 | # generated using pymatgen
data_Lu(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75871646
_cell_length_b 6.75871646
_cell_length_c 6.75871592
_cell_angle_alpha 89.62027268
_cell_angle_beta 89.62027268
_cell_angle_gamma 89.62026808
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Lu(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52654200
_cell_length_b 9.52654200
_cell_length_c 11.78376867
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
2.864676149277312,
1.5740972027703135,
3.7997468909581453
],
[
1.5989546561422008,
3.770232765783369,
2.889795491297987
],
[
3.7891069613708175,
2.8542503774434325,
1.6180710696261429
],
[
3.9383895455389304,
5.184324338562624,
... | [
[
6.758568026794761,
0,
0.04479301131306495
],
[
0.04449766802148101,
6.758421541332938,
0.04479301131306495
],
[
0,
0,
6.75871592
]
] | [
71,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.928674 | 0 | 0.068726 | 148 | 148 | [
"Lu",
"Mo",
"Se"
] |
mp-1224822 | mp-1224822 | Ga2SeS | # generated using pymatgen
data_Ga2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72723537
_cell_length_b 3.72723537
_cell_length_c 16.27349400
_cell_angle_alpha 89.99937545
_cell_angle_beta 90.00062455
_cell_angle_gamma 120.00144425
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ga2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72723537
_cell_length_b 3.72723537
_cell_length_c 16.27349400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.859621430312406e-16,
2.151936002547105,
5.252031547373259
],
[
1.8635770023926905,
1.0759680012735524,
11.021421824069629
],
[
1.8635770023926905,
1.0759680012735524,
13.494390792791629
],
[
-2.859621430312406e-16,
2.151936002547105,
2.779062578651258... | [
[
3.727154004785381,
0,
1.055816799581801e-15
],
[
-1.863577002392691,
3.227904003820657,
-0.000040628557112887254
],
[
0,
0,
16.273494
]
] | [
31,
31,
31,
31,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.847918 | 1.1789 | 0.017292 | 164 | 164 | [
"Ga",
"S",
"Se"
] |
mp-541275 | mp-541275 | Cs2U(Cl2O)2 | # generated using pymatgen
data_Cs2U(Cl2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27876119
_cell_length_b 7.27876119
_cell_length_c 5.95762553
_cell_angle_alpha 81.55540415
_cell_angle_beta 81.55540415
_cell_angle_gamma 65.22418538
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cs2U(Cl2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.26236399
_cell_length_b 7.84575600
_cell_length_c 5.95762553
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.04022870
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1073679606331064,
2.196063226390028,
3.729637361547621
],
[
4.4134348198035775,
4.382837045596013,
7.4743210314142425
],
[
0,
0,
0
],
[
1.403165857897653,
2.282687606271269,
7.43339786876059
],
[
4.800807506746073,
0.9758943296455936,
5... | [
[
5.893034922430302,
0,
0.8748950558350737
],
[
0.6277678580063816,
6.578900271986041,
3.050302147126789
],
[
0,
0,
7.278761190000001
]
] | [
55,
55,
92,
17,
17,
17,
17,
8,
8
] | [
1,
1,
1
] | -2.700804 | 2.3301 | 0 | 12 | 12 | [
"Cl",
"Cs",
"O",
"U"
] |
mp-1208517 | mp-1208517 | Ti5FeSn3 | # generated using pymatgen
data_Ti5FeSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26709364
_cell_length_b 8.26709364
_cell_length_c 5.47550300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999709
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti5FeSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26709364
_cell_length_b 8.26709364
_cell_length_c 5.47550300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.106627250000002,
5.43560274394162,
3.1382463393302173
],
[
1.3688757500000006,
1.723910573702179,
0.9953001170446889
],
[
4.10662725,
2.0411356002054172e-16,
1.99060040920104
],
[
1.36887575,
7.448072287365892e-16,
6.27649323079896
],
[
4.10662... | [
[
5.475503,
0,
3.352778611335865e-16
],
[
2.7410688587481692e-15,
7.159513317643801,
-4.1335471836250965
],
[
0,
0,
8.26709364
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
26,
26,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.356732 | 0 | 0.020268 | 193 | 193 | [
"Fe",
"Sn",
"Ti"
] |
mp-977273 | mp-977273 | MgRh5 | # generated using pymatgen
data_MgRh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14888581
_cell_length_b 5.14888581
_cell_length_c 6.59040402
_cell_angle_alpha 76.11211486
_cell_angle_beta 76.11211486
_cell_angle_gamma 31.25193699
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgRh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91717199
_cell_length_b 2.77377000
_cell_length_c 6.59040402
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.43220904
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-8.092562083494347e-16,
3.710637583802717,
0.8812054701192706
],
[
-3.175419728368413e-16,
0.04326700137187604,
6.560315010345405
],
[
1.3868849991566587,
2.156166113649047,
5.677874192667
],
[
-7.02215624990211e-16,
3.195428921961889,
3.588397979359857
... | [
[
2.7737699983133184,
0,
1.6984442750026824e-16
],
[
-1.3868849991566603,
4.802108920297028,
-1.2358499104411087
],
[
0,
0,
6.59040402
]
] | [
12,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.122615 | 0 | 0.053506 | 8 | 8 | [
"Mg",
"Rh"
] |
mp-1019101 | mp-1019101 | SmGeAu | # generated using pymatgen
data_SmGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50412553
_cell_length_b 4.50412553
_cell_length_c 7.61692100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999316
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50412553
_cell_length_b 4.50412553
_cell_length_c 7.61692100
_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,
1.8968113689459989
],
[
0,
0,
5.705271868945999
],
[
-8.328199609817993e-16,
2.6004579975918856,
0.27791097960600075
],
[
2.2520629978330255,
1.3002289987959426,
4.086371479606001
],
[
-8.328199609817993e-16,
2.6004579975918856,
3.6... | [
[
4.504125995666052,
0,
1.2759150514176727e-15
],
[
-2.2520629978330273,
3.900686996387828,
2.757981456636188e-16
],
[
0,
0,
7.616921
]
] | [
62,
62,
32,
32,
79,
79
] | [
1,
1,
1
] | -0.836419 | 0 | 0 | 186 | 186 | [
"Au",
"Ge",
"Sm"
] |
mp-16238 | mp-16238 | Li2AgSb | # generated using pymatgen
data_Li2AgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70997322
_cell_length_b 4.70997322
_cell_length_c 4.70997322
_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_Li2AgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66090801
_cell_length_b 6.66090801
_cell_length_c 6.66090801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.078956459664393,
2.884257772793364,
7.06495983
],
[
2.719304306442928,
1.9228385151955758,
4.709973219999999
],
[
1.3596521532214638,
0.961419257597787,
2.354986609999999
],
[
0,
0,
0
]
] | [
[
4.078956459664393,
0,
2.3549866100000005
],
[
1.359652153221464,
3.8456770303911516,
2.35498661
],
[
0,
0,
4.709973219999999
]
] | [
3,
3,
47,
51
] | [
1,
1,
1
] | -0.506158 | 0.1478 | 0 | 216 | 216 | [
"Li",
"Ag",
"Sb"
] |
mp-760470 | mp-760470 | Ce2UO6 | # generated using pymatgen
data_Ce2UO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64383851
_cell_length_b 6.64383851
_cell_length_c 6.64383851
_cell_angle_alpha 146.11808741
_cell_angle_beta 131.41474067
_cell_angle_gamma 60.54807222
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2UO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87184400
_cell_length_b 5.46651200
_cell_length_c 11.47555799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6651050447250396,
4.114851410345793,
2.1835057792116963
],
[
2.353695758318846,
0.8203191084664521,
1.0832240548497423
],
[
3.361314109159637,
2.4675852594061225,
4.391183467298913
],
[
2.7096464099017608,
2.8899716985997066,
2.2517918037020883
],
... | [
[
3.7038274152753887,
0,
-1.1282014094636124
],
[
-0.6850266122315037,
4.935170518812245,
-2.248907266474949
],
[
0,
0,
6.64383851
]
] | [
58,
58,
92,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.927526 | 0 | 0.038527 | 71 | 71 | [
"Ce",
"O",
"U"
] |
mp-30847 | mp-30847 | TiSnPt | # generated using pymatgen
data_TiSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40656360
_cell_length_b 4.40656360
_cell_length_c 4.40656360
_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_TiSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23182201
_cell_length_b 6.23182201
_cell_length_c 6.23182201
_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
],
[
2.5441306806612065,
1.7989720565202865,
4.4065636
],
[
3.8161960209918093,
2.698458084780429,
6.6098454
]
] | [
[
3.8161960209918093,
0,
2.2032818000000005
],
[
1.272065340330603,
3.597944113040571,
2.2032818
],
[
0,
0,
4.406563599999999
]
] | [
22,
50,
78
] | [
1,
1,
1
] | -0.825658 | 0.831 | 0 | 216 | 216 | [
"Ti",
"Sn",
"Pt"
] |
mp-567394 | mp-567394 | Ga(MoSe2)4 | # generated using pymatgen
data_Ga(MoSe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23971436
_cell_length_b 7.23971436
_cell_length_c 7.23971488
_cell_angle_alpha 60.81956186
_cell_angle_beta 60.81956186
_cell_angle_gamma 60.81956509
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ga(MoSe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32921196
_cell_length_b 7.32921196
_cell_length_c 17.62297238
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.004104004363804447,
0.0029201875863624246,
0.006992371535863875
],
[
5.911749046386853,
2.384252545588326,
7.139193624709017
],
[
4.190177964971325,
4.803732466579405,
7.139193624709015
],
[
3.4052829337344437,
2.4230151992142392,
5.801895258058341
]... | [
[
6.320912008951177,
0,
3.5298067070998345
],
[
2.0717349517938297,
5.971753755340138,
3.529806707099835
],
[
0,
0,
7.23971488
]
] | [
31,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.875193 | 0.2066 | 0.055303 | 160 | 160 | [
"Ga",
"Mo",
"Se"
] |
mp-1188450 | mp-1188450 | B2Mo2Os | # generated using pymatgen
data_B2Mo2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07706000
_cell_length_b 7.60561300
_cell_length_c 9.64972500
_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_B2Mo2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07706000
_cell_length_b 7.60561300
_cell_length_c 9.64972500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.53853,
0.88118632218,
4.446409935225
],
[
1.5385299999999995,
6.72442667782,
5.203315064775
],
[
-1.788976399545792e-16,
2.92162017782,
9.271272435225
],
[
-2.868118408455957e-16,
4.68399282218,
0.3784525647750003
],
[
1.53853,
0.9552649927... | [
[
3.07706,
0,
1.8841558398921773e-16
],
[
-4.65709480800175e-16,
7.605613,
4.65709480800175e-16
],
[
0,
0,
9.649725
]
] | [
5,
5,
5,
5,
5,
5,
5,
5,
42,
42,
42,
42,
42,
42,
42,
42,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.353029 | 0 | 0.048642 | 58 | 58 | [
"B",
"Mo",
"Os"
] |
mp-12494 | mp-12494 | CsPrCdTe3 | # generated using pymatgen
data_CsPrCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00706343
_cell_length_b 9.00706343
_cell_length_c 12.20091100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.00416940
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsPrCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66176600
_cell_length_b 17.40048000
_cell_length_c 12.20091100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.2275647746422813e-15,
4.347301122597503,
3.0502277500000003
],
[
2.330883000494417,
4.352938878117968,
9.15068325
],
[
0,
0,
6.1004555
],
[
0,
0,
0
],
[
-9.146435523846886e-16,
8.091658212665422,
9.15068325
],
[
2.3308830004944... | [
[
4.661766000988835,
0,
1.3205708305167557e-15
],
[
-2.330883000494418,
8.70024000071547,
5.51523569963334e-16
],
[
0,
0,
12.200911
]
] | [
55,
55,
59,
59,
48,
48,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.314068 | 1.5231 | 0 | 63 | 63 | [
"Cd",
"Cs",
"Pr",
"Te"
] |
mp-1246093 | mp-1246093 | NaCaLaF6 | # generated using pymatgen
data_NaCaLaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78776600
_cell_length_b 6.16832512
_cell_length_c 6.16832462
_cell_angle_alpha 119.99999862
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaCaLaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16832481
_cell_length_b 6.16832481
_cell_length_c 3.78776600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.772626299298,
8.562898624913129e-34,
2.31006736090721e-16
],
[
2.81436695449,
3.5612839293284777,
-2.524421243556438e-7
],
[
0.9761110859659999,
1.7806419646642393,
3.0841624337789386
],
[
0.9321654248339999,
2.0696757683685383,
0.683148028655855
],
... | [
[
3.787766,
0,
2.319337753909587e-16
],
[
-3.2709862236802725e-16,
5.341925893992718,
-3.0841629386631872
],
[
0,
0,
6.16832512
]
] | [
11,
20,
57,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.061917 | 6.3624 | 0.007344 | 143 | 143 | [
"Ca",
"F",
"La",
"Na"
] |
mp-1094505 | mp-1094505 | MgZn | # generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40917649
_cell_length_b 5.40917649
_cell_length_c 4.96999020
_cell_angle_alpha 69.62332618
_cell_angle_beta 69.62332618
_cell_angle_gamma 33.02715235
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37212200
_cell_length_b 3.07503600
_cell_length_c 4.96999020
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.29502525
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.08966717681795516,
3.760789468300585,
-0.3024481330479476
],
[
2.524820951306583,
0.8698635362522444,
3.1070655742879936
],
[
0.70785840447994,
3.1125212009282115,
2.387612284614573
],
[
1.727295370008688,
1.518131803624618,
0.41700515662547266
]
] | [
[
2.9481981788169,
0,
-0.8740560066622709
],
[
-0.513044404328272,
4.630653004552829,
-1.7305030420976844
],
[
0,
0,
5.40917649
]
] | [
12,
12,
30,
30
] | [
1,
1,
1
] | -0.050123 | 0 | 0.057922 | 12 | 12 | [
"Mg",
"Zn"
] |
mp-1034 | mp-1034 | Th2Cu | # generated using pymatgen
data_Th2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89918930
_cell_length_b 5.89918930
_cell_length_c 5.89918930
_cell_angle_alpha 103.88650372
_cell_angle_beta 103.88650372
_cell_angle_gamma 121.33233478
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27301200
_cell_length_b 7.27301200
_cell_length_c 5.77999400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
6.298602485387642,
4.224349289154152,
6.489097659111927
],
[
1.2597235204162633,
0.9184468131066554,
3.6574969507891915
],
[
4.588936856681364,
2.5713980511304033,
3.6322917188876
],
[
2.96938914912254,
2.5713980511304033,
6.514302891013517
],
[
... | [
[
5.03888400348099,
0,
2.831603539715885
],
[
2.5194420023229145,
5.142796102260807,
1.415801770185233
],
[
0,
0,
5.8991893
]
] | [
90,
90,
90,
90,
29,
29
] | [
1,
1,
1
] | -0.095567 | 0 | 0.005114 | 140 | 140 | [
"Cu",
"Th"
] |
mp-1219437 | mp-1219437 | Sc2Fe3Si | # generated using pymatgen
data_Sc2Fe3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91962326
_cell_length_b 4.92073296
_cell_length_c 8.07808600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.67777340
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc2Fe3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97049681
_cell_length_b 8.49274827
_cell_length_c 8.07808600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4963738553523895,
1.418201069675039,
3.5749973497300007
],
[
0.02158633703123195,
2.8671892281959734,
4.567939524678001
],
[
0.02158633703123195,
2.8671892281959734,
7.549189475322001
],
[
2.4963738553523895,
1.418201069675039,
0.4640456502700001
],
... | [
[
4.91962326,
0,
3.0124004391849333e-16
],
[
-2.409784860742406,
4.290285513642078,
3.0130799344614407e-16
],
[
0,
0,
8.078086
]
] | [
21,
21,
21,
21,
26,
26,
26,
26,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.424841 | 0 | 0.072508 | 38 | 38 | [
"Fe",
"Sc",
"Si"
] |
mp-1219080 | mp-1219080 | SmBeCu4 | # generated using pymatgen
data_SmBeCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12329421
_cell_length_b 5.12329421
_cell_length_c 3.86219700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000274
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmBeCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12329421
_cell_length_b 5.12329421
_cell_length_c 3.86219700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8621970000000014,
2.9579352096123843,
1.4145444397755462e-7
],
[
3.8621970000000005,
1.478967604806192,
2.5616471757272223
],
[
0,
0,
0
],
[
1.9310985000000007,
2.9128355714714242,
2.561647244297688
],
[
1.9310985000000003,
0.76203362147357... | [
[
3.862197,
0,
2.364913596863255e-16
],
[
1.6986987235463851e-15,
4.436902814418577,
-2.561646892818335
],
[
0,
0,
5.12329421
]
] | [
62,
4,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.134561 | 0 | 0.045831 | 187 | 187 | [
"Be",
"Cu",
"Sm"
] |
mp-20296 | mp-20296 | In2Co | # generated using pymatgen
data_In2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12738111
_cell_length_b 9.32171626
_cell_length_c 5.43062179
_cell_angle_alpha 82.15337806
_cell_angle_beta 65.75931439
_cell_angle_gamma 32.08730755
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25779400
_cell_length_b 9.50380000
_cell_length_c 17.88667600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.0443746176227,
3.8869781684685383,
6.14365362010813
],
[
5.04437461668446,
0.8649218301482294,
6.143653620568156
],
[
2.5221873092141407,
3.2408718294566143,
0.7413977455598895
],
[
5.044374616885052,
1.5110281691601546,
1.482795491876434
],
[
... | [
[
5.044374616415932,
0,
1.4827954921064463
],
[
2.5221873096832614,
4.751899998616768,
0.7413977453298771
],
[
0,
0,
9.32171625718674
]
] | [
49,
49,
49,
49,
49,
49,
49,
49,
27,
27,
27,
27
] | [
1,
1,
1
] | 0.032646 | 0 | 0.04437 | 70 | 70 | [
"In",
"Co"
] |
mp-1216541 | mp-1216541 | TmCoC | # generated using pymatgen
data_TmCoC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46113500
_cell_length_b 3.49439900
_cell_length_c 3.60209100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmCoC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47776700
_cell_length_b 3.47776700
_cell_length_c 3.60209100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
1.7305675,
1.7471995,
1.8010455000000003
],
[
1.7305675,
1.7471995,
2.1295181123651465e-16
]
] | [
[
3.461135,
0,
2.119333949583437e-16
],
[
-2.139702275146856e-16,
3.494399,
2.139702275146856e-16
],
[
0,
0,
3.602091
]
] | [
69,
27,
6
] | [
1,
1,
1
] | -0.295016 | 0 | 0.057584 | 123 | 123 | [
"C",
"Co",
"Tm"
] |
mp-1177757 | mp-1177757 | Li2VO2F | # generated using pymatgen
data_Li2VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95839830
_cell_length_b 8.89639303
_cell_length_c 4.21782548
_cell_angle_alpha 90.05686997
_cell_angle_beta 89.99977993
_cell_angle_gamma 89.99881933
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95839830
_cell_length_b 4.21782548
_cell_length_c 8.89639303
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.958325823415523,
4.215048074486746,
5.927751906284302
],
[
1.4790830463218014,
2.1104680779781684,
4.447689078218082
],
[
2.9583790829074204,
4.217203382245314,
3.1329034157512825
],
[
1.4791215135779012,
2.1125601183857023,
7.243805539060024
],
[
... | [
[
2.9583982993718854,
0,
0.00006096246792173174
],
[
0.000016286709273555727,
4.21782340228545,
-0.004186478850020499
],
[
0,
0,
8.89639303
]
] | [
3,
3,
3,
3,
23,
23,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.693 | 1.6205 | 0.024835 | 59 | 59 | [
"F",
"Li",
"O",
"V"
] |
mp-1220716 | mp-1220716 | Nb2GaCo3 | # generated using pymatgen
data_Nb2GaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91592977
_cell_length_b 4.91592977
_cell_length_c 7.66256400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999693
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb2GaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91592977
_cell_length_b 4.91592977
_cell_length_c 7.66256400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4579649990570274,
1.419106666063112,
0.45188438677200143
],
[
2.621632541383385e-16,
2.8382133321262244,
7.210679613228001
],
[
2.621632541383385e-16,
2.8382133321262244,
4.283166386772
],
[
2.4579649990570274,
1.419106666063112,
3.3793976132280004
]... | [
[
4.915929998114054,
0,
1.3925696311214866e-15
],
[
-2.4579649990570265,
4.257319998189336,
3.010138828831843e-16
],
[
0,
0,
7.662564
]
] | [
41,
41,
41,
41,
31,
31,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.248937 | 0 | 0.023513 | 194 | 194 | [
"Co",
"Ga",
"Nb"
] |
mp-1205326 | mp-1205326 | Tb7PtI12 | # generated using pymatgen
data_Tb7PtI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77696364
_cell_length_b 9.77696364
_cell_length_c 9.77696455
_cell_angle_alpha 107.41800754
_cell_angle_beta 107.41800754
_cell_angle_gamma 107.41800782
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb7PtI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.76088235
_cell_length_b 15.76088235
_cell_length_c 10.72776615
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.446987021797693,
7.5773236072879175,
1.327066398738851
],
[
5.613436770416438,
5.856291116042712,
4.799978632908258
],
[
2.62040017787992,
8.162100839522552,
3.9192121137062936
],
[
-0.10378760275984394,
0.8571255970424617,
2.5966121355291487
],
[
... | [
[
9.328653639319615,
0,
-2.9266430078660006
],
[
-3.9854542202817664,
8.43444920433038,
-2.9266430078660006
],
[
0,
0,
9.77696455
]
] | [
65,
65,
65,
65,
65,
65,
65,
78,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.527014 | 0.1021 | 0 | 148 | 148 | [
"I",
"Pt",
"Tb"
] |
mp-865160 | mp-865160 | MgGeIr2 | # generated using pymatgen
data_MgGeIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34977019
_cell_length_b 4.34977019
_cell_length_c 4.34977019
_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_MgGeIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15150400
_cell_length_b 6.15150400
_cell_length_c 6.15150400
_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
],
[
2.5113409901095096,
1.7757862439781722,
4.34977019
],
[
1.2556704950547533,
0.8878931219890863,
2.174885095
],
[
3.7670114851642644,
2.663679365967259,
6.524655285000001
]
] | [
[
3.7670114851642644,
0,
2.1748850950000005
],
[
1.255670495054755,
3.5515724879563453,
2.1748850950000005
],
[
0,
0,
4.34977019
]
] | [
12,
32,
77,
77
] | [
1,
1,
1
] | -0.340543 | 0 | 0.012936 | 225 | 225 | [
"Mg",
"Ge",
"Ir"
] |
mp-27456 | mp-27456 | BaBr2 | # generated using pymatgen
data_BaBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07039400
_cell_length_b 8.40884200
_cell_length_c 10.09383700
_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_BaBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07039400
_cell_length_b 8.40884200
_cell_length_c 10.09383700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2675984999999999,
2.069146933256,
8.958118836108001
],
[
3.8027954999999998,
6.339695066744,
1.1357181638920006
],
[
1.2675984999999996,
6.2735679332559995,
6.1826366638920005
],
[
3.8027955,
2.135274066744,
3.9112003361080006
],
[
1.2675985,
... | [
[
5.070394,
0,
3.1047208912579727e-16
],
[
-5.148930719917914e-16,
8.408842,
5.148930719917914e-16
],
[
0,
0,
10.093837
]
] | [
56,
56,
56,
56,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.580727 | 4.3734 | 0 | 62 | 62 | [
"Ba",
"Br"
] |
mp-29327 | mp-29327 | SmBrO | # generated using pymatgen
data_SmBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95297500
_cell_length_b 3.95297500
_cell_length_c 8.70466200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95297500
_cell_length_b 3.95297500
_cell_length_c 8.70466200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.9764875,
0,
7.52313470343
],
[
-1.210249545214877e-16,
1.9764875,
1.18152729657
],
[
-1.210249545214877e-16,
1.9764875,
5.866132654434001
],
[
1.9764875,
0,
2.8385293455660006
],
[
0,
0,
0
],
[
1.9764874999999997,
1.9764875,... | [
[
3.952975,
0,
2.420499090429754e-16
],
[
-2.420499090429754e-16,
3.952975,
2.420499090429754e-16
],
[
0,
0,
8.704662
]
] | [
62,
62,
35,
35,
8,
8
] | [
1,
1,
1
] | -3.310952 | 4.5243 | 0 | 129 | 129 | [
"Sm",
"Br",
"O"
] |
mp-643006 | mp-643006 | Cs3H5Pd | # generated using pymatgen
data_Cs3H5Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33198600
_cell_length_b 8.33198600
_cell_length_c 6.32802800
_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_Cs3H5Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33198600
_cell_length_b 8.33198600
_cell_length_c 6.32802800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.55093499636014e-16,
4.165993,
4.165993
],
[
0,
0,
0
],
[
3.164014,
1.5290194148320004,
5.695012414832001
],
[
3.1640139999999994,
6.802966585168002,
2.6369735851680005
],
[
3.1640139999999994,
5.695012414832,
6.802966585168002
],
[... | [
[
6.328028,
0,
3.8747996175574133e-16
],
[
-5.10186999272028e-16,
8.331986,
5.10186999272028e-16
],
[
0,
0,
8.331986
]
] | [
55,
55,
55,
55,
55,
55,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
46,
46
] | [
1,
1,
1
] | -0.330979 | 2.3242 | 0.008624 | 127 | 127 | [
"Cs",
"H",
"Pd"
] |
mp-35663 | mp-35663 | Sr(InTe2)2 | # generated using pymatgen
data_Sr(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21114885
_cell_length_b 7.21114885
_cell_length_c 7.21114885
_cell_angle_alpha 104.54872717
_cell_angle_beta 104.54872717
_cell_angle_gamma 119.84091136
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82473000
_cell_length_b 8.82473000
_cell_length_c 7.22848200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.4013537760893193,
2.7959869516768365,
-1.8114642013773938
],
[
4.190636242510087,
1.3979934758384183,
1.7941102236365127
],
[
-1.38792869033145,
4.193980427515254,
1.794110223608699
],
[
-0.1388311522320506,
1.7681038606057844,
2.6216530791309625
],
... | [
[
6.979918708930856,
0,
-1.81146420134958
],
[
-4.177211156752217,
5.591973903353673,
-1.8114642014052076
],
[
0,
0,
7.21114885
]
] | [
38,
49,
49,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.896894 | 1.3839 | 0.071681 | 87 | 87 | [
"In",
"Sr",
"Te"
] |
mp-1206546 | mp-1206546 | Cs2AgF6 | # generated using pymatgen
data_Cs2AgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54646812
_cell_length_b 6.54646812
_cell_length_c 6.54646812
_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_Cs2AgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.25810400
_cell_length_b 9.25810400
_cell_length_c 9.25810400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.669407696984955,
4.008876627849269,
9.81970218
],
[
1.889802565661652,
1.3362922092830907,
3.2732340600000023
],
[
0,
0,
0
],
[
2.716266142097331,
4.176372838529649,
4.7047109649916825
],
[
4.8429441205492765,
1.168795998602712,
8.38822... | [
[
5.669407696984956,
0,
3.273234059999999
],
[
1.8898025656616502,
5.345168837132358,
3.2732340600000005
],
[
0,
0,
6.54646812
]
] | [
55,
55,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.112582 | 0 | 0 | 225 | 225 | [
"Ag",
"Cs",
"F"
] |
mp-20627 | mp-20627 | YbGa5Co | # generated using pymatgen
data_YbGa5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22153500
_cell_length_b 4.22153500
_cell_length_c 6.78232900
_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_YbGa5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22153500
_cell_length_b 4.22153500
_cell_length_c 6.78232900
_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
],
[
2.1107675,
2.1107675,
2.584944662619261e-16
],
[
-1.2924723313096306e-16,
2.1107675,
4.700133650013
],
[
2.1107675,
0,
2.0821953499870003
],
[
-1.2924723313096306e-16,
2.1107675,
2.0821953499870003
],
[
2.1107675,
... | [
[
4.221535,
0,
2.584944662619261e-16
],
[
-2.584944662619261e-16,
4.221535,
2.584944662619261e-16
],
[
0,
0,
6.782329
]
] | [
70,
31,
31,
31,
31,
31,
27
] | [
1,
1,
1
] | -0.398457 | 0 | 0.028378 | 123 | 123 | [
"Yb",
"Ga",
"Co"
] |
mp-1190 | mp-1190 | ZnSe | # generated using pymatgen
data_ZnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06044755
_cell_length_b 4.06044755
_cell_length_c 4.06044755
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn... | # generated using pymatgen
data_ZnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74233999
_cell_length_b 5.74233999
_cell_length_c 5.74233999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn... | [
[
0,
0,
0
],
[
3.5164507290342844,
2.4865061562085207,
6.090671324999999
]
] | [
[
3.516450729034285,
0,
2.0302237749999996
],
[
1.1721502430114272,
3.3153415416113616,
2.030223775
],
[
0,
0,
4.060447549999999
]
] | [
30,
34
] | [
1,
1,
1
] | -0.951532 | 1.6143 | 0 | 216 | 216 | [
"Zn",
"Se"
] |
mp-1006351 | mp-1006351 | CeY3 | # generated using pymatgen
data_CeY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19720133
_cell_length_b 7.19720133
_cell_length_c 5.70336900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999388
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19720133
_cell_length_b 7.19720133
_cell_length_c 5.70336900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.4258422500000016,
4.155306381541724,
-4.438455059633103e-7
],
[
4.277526750000001,
2.0776531907708624,
3.5986004430772476
],
[
4.277526750000002,
5.196181542973254,
-1.8028563049827178
],
[
4.277526750000001,
2.0735498257190894,
-0.00000382008512020458... | [
[
5.703369,
0,
3.4923062951031207e-16
],
[
2.3863313920233067e-15,
6.232959572312585,
-3.598601330768259
],
[
0,
0,
7.19720133
]
] | [
58,
58,
39,
39,
39,
39,
39,
39
] | [
1,
1,
1
] | 0.075232 | 0 | 0.075232 | 194 | 194 | [
"Ce",
"Y"
] |
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