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-28994 | mp-28994 | KLi2As | # generated using pymatgen
data_KLi2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47663000
_cell_length_b 6.35477000
_cell_length_c 6.71276200
_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_KLi2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47663000
_cell_length_b 6.35477000
_cell_length_c 6.71276200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.238315,
0.62760343997,
3.356381
],
[
-3.506878097962249e-16,
5.727166560030001,
3.506878097962249e-16
],
[
-1.573590915191124e-16,
2.569868988,
1.3130162472
],
[
2.2383149999999996,
3.784901012,
2.0433647528000005
],
[
2.2383149999999996,
3... | [
[
4.47663,
0,
2.741145300233508e-16
],
[
-3.891174369908813e-16,
6.35477,
3.891174369908813e-16
],
[
0,
0,
6.712762
]
] | [
19,
19,
3,
3,
3,
3,
33,
33
] | [
1,
1,
1
] | -0.589925 | 1.458 | 0 | 59 | 59 | [
"As",
"K",
"Li"
] |
mp-1218276 | mp-1218276 | SrEuAlO4 | # generated using pymatgen
data_SrEuAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74313267
_cell_length_b 6.74313267
_cell_length_c 6.74313267
_cell_angle_alpha 147.58800234
_cell_angle_beta 147.58800234
_cell_angle_gamma 46.49393063
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrEuAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76390400
_cell_length_b 3.76390400
_cell_length_c 12.39134400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1333336094800073,
2.3218387858826075,
0.5969812058329537
],
[
1.1901367550587991,
1.2952993690815826,
4.094877271480855
],
[
0.004258725539632029,
0.004635034151436196,
0.014652902990843819
],
[
2.7822482273696734,
3.028092660966713,
2.8296874126056295... | [
[
3.6143432809277694,
0,
-1.0504741655798313
],
[
-0.3053102276006288,
3.601425137091063,
-1.0504741652175118
],
[
0,
0,
6.74313267
]
] | [
38,
63,
13,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.266051 | 0 | 0.05177 | 107 | 107 | [
"Al",
"Eu",
"O",
"Sr"
] |
mp-1232111 | mp-1232111 | Sm2MgS4 | # generated using pymatgen
data_Sm2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04596442
_cell_length_b 8.04596442
_cell_length_c 8.04596442
_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_Sm2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.37871201
_cell_length_b 11.37871201
_cell_length_c 11.37871201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.484004792832862,
2.4635634146985517,
6.034473314999998
],
[
4.645339723777149,
5.748314634296619,
8.045964419999997
],
[
3.484004792832862,
2.4635634146985517,
10.057455525
],
[
6.968009585665726,
2.4635634146985517,
8.045964419999999
],
[
0,
... | [
[
6.968009585665728,
0,
4.0229822099999994
],
[
2.3226698618885746,
6.569502439196136,
4.0229822099999994
],
[
0,
0,
8.04596442
]
] | [
62,
62,
62,
62,
12,
12,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.120701 | 1.5916 | 0.04951 | 227 | 227 | [
"Mg",
"S",
"Sm"
] |
mp-21850 | mp-21850 | Fe3SnC | # generated using pymatgen
data_Fe3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89116900
_cell_length_b 3.89116900
_cell_length_c 3.89116900
_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_Fe3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89116900
_cell_length_b 3.89116900
_cell_length_c 3.89116900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9455845,
0,
1.9455845000000003
],
[
-1.1913269151978519e-16,
1.9455845,
1.9455845000000003
],
[
1.9455844999999998,
1.9455845,
2.3826538303957037e-16
],
[
0,
0,
0
],
[
1.9455844999999998,
1.9455845,
1.9455845000000003
]
] | [
[
3.891169,
0,
2.3826538303957037e-16
],
[
-2.3826538303957037e-16,
3.891169,
2.3826538303957037e-16
],
[
0,
0,
3.891169
]
] | [
26,
26,
26,
50,
6
] | [
1,
1,
1
] | 0.068829 | 0 | 0.069921 | 221 | 221 | [
"Fe",
"Sn",
"C"
] |
mp-978089 | mp-978089 | Pr2IrAu | # generated using pymatgen
data_Pr2IrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17347605
_cell_length_b 5.17347605
_cell_length_c 5.17347605
_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_Pr2IrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31639999
_cell_length_b 7.31639999
_cell_length_c 7.31639999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.480361685170371,
3.168094129752358,
7.760214074999999
],
[
1.4934538950567906,
1.0560313765841192,
2.586738025
],
[
0,
0,
0
],
[
2.9869077901135808,
2.112062753168239,
5.173476049999998
]
] | [
[
4.480361685170373,
0,
2.5867380249999994
],
[
1.4934538950567897,
4.224125506336477,
2.586738025
],
[
0,
0,
5.173476049999999
]
] | [
59,
59,
77,
79
] | [
1,
1,
1
] | -0.645271 | 0 | 0.064038 | 225 | 225 | [
"Pr",
"Ir",
"Au"
] |
mp-1187721 | mp-1187721 | Y2MgTl | # generated using pymatgen
data_Y2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35301612
_cell_length_b 5.35301612
_cell_length_c 5.35301612
_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_Y2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57030800
_cell_length_b 7.57030800
_cell_length_c 7.57030800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.63584794678761,
3.2780395197232517,
8.029524180000001
],
[
1.5452826489292035,
1.092679839907751,
2.6765080600000006
],
[
3.0905652978584066,
2.1853596798155013,
5.353016120000001
],
[
0,
0,
0
]
] | [
[
4.63584794678761,
0,
2.67650806
],
[
1.5452826489292033,
4.3707193596310026,
2.6765080600000006
],
[
0,
0,
5.35301612
]
] | [
39,
39,
12,
81
] | [
1,
1,
1
] | -0.267991 | 0 | 0.011302 | 225 | 225 | [
"Mg",
"Tl",
"Y"
] |
mvc-9981 | mvc-9981 | Mn2ZnO4 | # generated using pymatgen
data_Mn2ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07409152
_cell_length_b 6.07409152
_cell_length_c 6.07409219
_cell_angle_alpha 60.19765702
_cell_angle_beta 60.19765702
_cell_angle_gamma 60.19766422
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09222984
_cell_length_b 6.09222984
_cell_length_c 14.85616113
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7187779309818827,
1.2171811139028625,
2.9651877390207892
],
[
3.512378975043245,
0.6206944035870685,
6.059457814560043
],
[
4.38750086377069,
3.1070815445968596,
4.531552739193211
],
[
1.7516026610495117,
3.107081544596859,
6.059457814560042
],
[
... | [
[
5.270763335828534,
0,
3.018880860686881
],
[
1.749900796898699,
4.971799809256969,
3.018880860686881
],
[
0,
0,
6.07409219
]
] | [
25,
25,
25,
25,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.916142 | 0.6067 | 0.066183 | 160 | 160 | [
"Mn",
"O",
"Zn"
] |
mp-862749 | mp-862749 | SmAlAg2 | # generated using pymatgen
data_SmAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91086649
_cell_length_b 4.91086649
_cell_length_c 4.91086649
_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_SmAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94501399
_cell_length_b 6.94501399
_cell_length_c 6.94501399
_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
],
[
2.835290089955811,
2.0048528492387714,
4.910866489999998
],
[
4.252935134933717,
3.007279273858157,
7.3662997349999975
],
[
1.4176450449779057,
1.0024264246193852,
2.455433244999999
]
] | [
[
4.252935134933718,
0,
2.455433244999999
],
[
1.4176450449779052,
4.009705698477543,
2.455433244999999
],
[
0,
0,
4.910866489999999
]
] | [
62,
13,
47,
47
] | [
1,
1,
1
] | -0.313167 | 0 | 0.016714 | 225 | 225 | [
"Ag",
"Al",
"Sm"
] |
mp-27409 | mp-27409 | RbNiBr3 | # generated using pymatgen
data_RbNiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44183374
_cell_length_b 7.44183374
_cell_length_c 6.28123300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999773
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbNiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44183374
_cell_length_b 7.44183374
_cell_length_c 6.28123300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.710924750000001,
2.1482724056663556,
3.720916784887653
],
[
1.5703082500000016,
4.2965448113327085,
-1.7022469376878592e-7
],
[
3.1406165,
0,
1.9230729720371817e-16
],
[
0,
0,
0
],
[
4.710924750000001,
2.0214749234667093,
-0.00000380100... | [
[
6.281233,
0,
3.8461459440743635e-16
],
[
2.467442546730811e-15,
6.444817216999064,
-3.720917125337041
],
[
0,
0,
7.44183374
]
] | [
37,
37,
28,
28,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.265936 | 0.4675 | 0 | 194 | 194 | [
"Rb",
"Ni",
"Br"
] |
mp-1079874 | mp-1079874 | ErSnPd | # generated using pymatgen
data_ErSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63213766
_cell_length_b 7.63213766
_cell_length_c 3.85814200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999705
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63213766
_cell_length_b 7.63213766
_cell_length_c 3.85814200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.929071000000001,
3.9336590078217277,
5.3610384379118345
],
[
1.929071000000001,
2.675966287396932,
1.5449696726669246
],
[
1.9290710000000024,
6.609625295218659,
0.7261288687988802
],
[
3.8581420000000004,
1.7238299347447976,
6.636883923967822
],
[... | [
[
3.858142,
0,
2.3624306254779837e-16
],
[
2.5305404516909957e-15,
6.60962529521866,
-3.816069170311181
],
[
0,
0,
7.632137660000001
]
] | [
68,
68,
68,
50,
50,
50,
46,
46,
46
] | [
1,
1,
1
] | -0.932027 | 0 | 0 | 189 | 189 | [
"Er",
"Pd",
"Sn"
] |
mp-756286 | mp-756286 | La3Ce4O12 | # generated using pymatgen
data_La3Ce4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.42890186
_cell_length_b 14.42890186
_cell_length_c 5.63139822
_cell_angle_alpha 79.19506808
_cell_angle_beta 79.19506808
_cell_angle_gamma 15.35014979
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La3Ce4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 28.59927801
_cell_length_b 3.85410600
_cell_length_c 5.63139822
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.90379494
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.1135784162978597,
2.9091190684829433,
1.2548434021531543
],
[
1.563732227907139,
2.6206109352672793,
11.603628108425257
],
[
3.121270758321392,
4.621184304674054,
8.73239421032356
],
[
2.625958735082373,
3.950903611999475,
... | [
[
3.8195785800858784,
0,
-0.5147353971442176
],
[
-0.14226793588087924,
5.529730003750224,
-1.0556949522773669
],
[
0,
0,
14.42890186
]
] | [
57,
57,
57,
58,
58,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.864651 | 0 | 0.047645 | 12 | 12 | [
"Ce",
"La",
"O"
] |
mp-555219 | mp-555219 | CuWO3F2 | # generated using pymatgen
data_CuWO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81154300
_cell_length_b 3.78480100
_cell_length_c 5.28484539
_cell_angle_alpha 74.26933800
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuWO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78480100
_cell_length_b 9.81154300
_cell_length_c 5.28484539
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.73066200
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.7164019997157681,
2.543455498697454,
4.9057715
],
[
-0.7164019997157681,
2.543455498697454,
1.6180172477130365e-16
],
[
0.7483160855595984,
0.13958483776851632,
7.35865725
],
[
1.6036809150088647,
4.9473261596263916,
2.4528857500000005
],
[
3.... | [
[
3.7848009999999994,
0,
2.3175222150298504e-16
],
[
-1.4328039994315362,
5.086910997394908,
3.236034495426073e-16
],
[
0,
0,
9.811543
]
] | [
29,
29,
74,
74,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.036832 | 0 | 0.00734 | 11 | 11 | [
"Cu",
"F",
"O",
"W"
] |
mp-864953 | mp-864953 | MnV2Cr | # generated using pymatgen
data_MnV2Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09300275
_cell_length_b 4.09300275
_cell_length_c 4.09300275
_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_MnV2Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78838000
_cell_length_b 5.78838000
_cell_length_c 5.78838000
_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
],
[
3.5446443592595673,
2.5064420633270856,
6.139504124999999
],
[
1.1815481197531892,
0.835480687775695,
2.0465013749999996
],
[
2.363096239506378,
1.670961375551391,
4.093002749999999
]
] | [
[
3.5446443592595682,
0,
2.0465013749999996
],
[
1.1815481197531887,
3.341922751102781,
2.0465013749999996
],
[
0,
0,
4.09300275
]
] | [
25,
23,
23,
24
] | [
1,
1,
1
] | -0.186831 | 0 | 0 | 225 | 225 | [
"Mn",
"V",
"Cr"
] |
mp-1105366 | mp-1105366 | KAu(IO3)4 | # generated using pymatgen
data_KAu(IO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68732400
_cell_length_b 7.43187988
_cell_length_c 8.51493354
_cell_angle_alpha 107.49540467
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.49670139
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_KAu(IO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.73265087
_cell_length_b 5.68732400
_cell_length_c 8.51493354
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.98926880
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.067502848556,
0,
4.1333573708716965e-18
],
[
1.152524833952,
0,
4.25746677
],
[
0.04868633658487012,
4.5437365446209546,
4.050679720286791
],
[
2.89234833688019,
1.9489202757374409,
2.2300129219235707
],
[
-0.27458969051543597,
4.1422501248... | [
[
5.687324,
0,
3.4824815661569607e-16
],
[
-2.8436620007389397,
6.492656820358396,
-2.234240897789638
],
[
0,
0,
8.51493354
]
] | [
19,
79,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.91394 | 2.1172 | 0.003541 | 5 | 5 | [
"Au",
"I",
"K",
"O"
] |
mp-1102820 | mp-1102820 | ErAlPd | # generated using pymatgen
data_ErAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42587900
_cell_length_b 6.85904000
_cell_length_c 7.77091800
_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_ErAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42587900
_cell_length_b 6.85904000
_cell_length_c 7.77091800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.10646975,
0.22293937711999998,
2.497876111002
],
[
1.1064697499999998,
3.6524593771199996,
1.3875828889980002
],
[
3.3194092499999996,
6.636100622880001,
5.273041888998001
],
[
3.31940925,
3.2065806228800002,
6.383335111002
],
[
1.10646975,
... | [
[
4.425879,
0,
2.710069275381744e-16
],
[
-4.199950690611831e-16,
6.85904,
4.199950690611831e-16
],
[
0,
0,
7.770918
]
] | [
68,
68,
68,
68,
13,
13,
13,
13,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.892896 | 0 | 0 | 62 | 62 | [
"Al",
"Er",
"Pd"
] |
mp-22988 | mp-22988 | CsGeCl3 | # generated using pymatgen
data_CsGeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51827350
_cell_length_b 5.51827350
_cell_length_c 5.51827380
_cell_angle_alpha 89.84400156
_cell_angle_beta 89.84400156
_cell_angle_gamma 89.84400072
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsGeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79338613
_cell_length_b 7.79338613
_cell_length_c 9.58391818
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00040945952213620324,
0.0004083492200752221,
0.00041057588863213727
],
[
2.6933694042393967,
2.6860659873311326,
2.7007127121973604
],
[
2.777979142078997,
0.27925568420476415,
2.7855531703343344
],
[
2.7847618762273956,
2.7772106368985763,
0.294380804... | [
[
5.518253046473233,
0,
0.015024509680049291
],
[
0.014983739141496111,
5.518232703726118,
0.015024509680049295
],
[
0,
0,
5.5182738
]
] | [
55,
32,
17,
17,
17
] | [
1,
1,
1
] | -1.71272 | 2.848 | 0 | 160 | 160 | [
"Cl",
"Cs",
"Ge"
] |
mp-1077185 | mp-1077185 | MgTiH4 | # generated using pymatgen
data_MgTiH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14897800
_cell_length_b 3.14897800
_cell_length_c 4.69771900
_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_MgTiH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14897800
_cell_length_b 3.14897800
_cell_length_c 4.69771900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.574489,
1.574489,
2.3488595
],
[
0,
0,
0
],
[
-9.640964570713585e-17,
1.574489,
3.5913122211200004
],
[
1.574489,
0,
3.5913122211200004
],
[
-9.640964570713585e-17,
1.574489,
1.1064067788800003
],
[
1.574489,
0,
1.106406... | [
[
3.148978,
0,
1.928192914142717e-16
],
[
-1.928192914142717e-16,
3.148978,
1.928192914142717e-16
],
[
0,
0,
4.697719
]
] | [
12,
22,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.387086 | 0 | 0.061573 | 123 | 123 | [
"H",
"Mg",
"Ti"
] |
mp-1188624 | mp-1188624 | Tb6GaCo2 | # generated using pymatgen
data_Tb6GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32852642
_cell_length_b 8.32852642
_cell_length_c 8.32852642
_cell_angle_alpha 112.10848616
_cell_angle_beta 109.21106491
_cell_angle_gamma 107.13292327
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb6GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30142800
_cell_length_b 9.64780600
_cell_length_c 9.89245600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2712915395115494,
1.7879642696118143,
3.2359694569648507
],
[
2.4191301253972153,
4.988452229138673,
-0.10143285656084611
],
[
-0.7002322164904464,
4.988459005555172,
-2.317794480218368
],
[
4.39065388139921,
1.7879574931953157,
5.452331080622372
],
... | [
[
7.864734454057153,
0,
-2.740493436380321
],
[
-4.174312789148389,
6.776416498750488,
-2.453496383215673
],
[
0,
0,
8.32852642
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
31,
31,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.274655 | 0 | 0 | 71 | 71 | [
"Co",
"Ga",
"Tb"
] |
mp-1221680 | mp-1221680 | MnCoB2 | # generated using pymatgen
data_MnCoB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96794500
_cell_length_b 4.00121800
_cell_length_c 5.34440400
_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_MnCoB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96794500
_cell_length_b 4.00121800
_cell_length_c 5.34440400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4839725,
1.510615842502,
1.711657613484
],
[
1.4839724999999997,
2.490602157498,
4.383859613484
],
[
-3.2250848745839155e-17,
0.526696330212,
3.6341786867879997
],
[
-2.1275309207369953e-16,
3.4745216697879995,
0.9619766867880002
],
[
-1.572146... | [
[
2.967945,
0,
1.8173421721476954e-16
],
[
-2.450039408195387e-16,
4.001218,
2.450039408195387e-16
],
[
0,
0,
5.344404
]
] | [
25,
25,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.393224 | 0 | 0.058033 | 26 | 26 | [
"B",
"Co",
"Mn"
] |
mp-23499 | mp-23499 | K2SnCl6 | # generated using pymatgen
data_K2SnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23979198
_cell_length_b 7.23979198
_cell_length_c 7.23979198
_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_K2SnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.23861201
_cell_length_b 10.23861201
_cell_length_c 10.23861201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.0899479242649464,
1.4778163495744918,
3.6198959900000007
],
[
6.2698437727948395,
4.433449048723477,
10.859687969999998
],
[
0,
0,
0
],
[
6.34507353827668,
4.486644526042761,
7.239791980000001
],
[
5.2624846934032865,
1.4246208722552092,
... | [
[
6.2698437727948395,
0,
3.6198959900000003
],
[
2.0899479242649464,
5.91126539829797,
3.61989599
],
[
0,
0,
7.239791979999998
]
] | [
19,
19,
50,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.856989 | 2.6175 | 0.007381 | 225 | 225 | [
"K",
"Sn",
"Cl"
] |
mp-754038 | mp-754038 | YIO | # generated using pymatgen
data_YIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06656699
_cell_length_b 11.06656699
_cell_length_c 11.06656700
_cell_angle_alpha 20.54239220
_cell_angle_beta 20.54239220
_cell_angle_gamma 20.54239557
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94650536
_cell_length_b 3.94650536
_cell_length_c 32.48838910
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.6695361779256048,
0.9850114872361527,
1.8533759605220097
],
[
4.0915973826697325,
2.4140060433327446,
10.620574628505363
],
[
0.6392438576165373,
0.37714818715686366,
7.5389550447132985
],
[
5.121889702978799,
3.0218693434120336,
4.934995544314074
],... | [
[
3.8832618273398345,
0,
0.7036917945136874
],
[
1.8778717332555024,
3.3990175305688974,
0.7036917945136874
],
[
0,
0,
11.066567
]
] | [
39,
39,
53,
53,
8,
8
] | [
1,
1,
1
] | -2.9984 | 2.3983 | 0.064344 | 166 | 166 | [
"I",
"O",
"Y"
] |
mp-1077716 | mp-1077716 | PtO2 | # generated using pymatgen
data_PtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59614300
_cell_length_b 4.59614300
_cell_length_c 3.25001000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt... | # generated using pymatgen
data_PtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59614300
_cell_length_b 4.59614300
_cell_length_c 3.25001000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt... | [
[
1.6250049999999996,
2.2980715,
2.2980715000000003
],
[
0,
0,
0
],
[
1.6250049999999996,
3.7208719116519995,
0.8752710883480003
],
[
1.6250049999999998,
0.8752710883479999,
3.7208719116519995
],
[
3.25001,
1.4228004116519999,
1.42280041165... | [
[
3.25001,
0,
1.9900571718484448e-16
],
[
-2.8143259066867563e-16,
4.596143,
2.8143259066867563e-16
],
[
0,
0,
4.596143
]
] | [
78,
78,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.886235 | 0 | 0.040443 | 136 | 136 | [
"O",
"Pt"
] |
mp-1520935 | mp-1520935 | BaTbEuSbO6 | # generated using pymatgen
data_BaTbEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99386998
_cell_length_b 5.99386998
_cell_length_c 5.99386998
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaTbEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47661222
_cell_length_b 8.47661222
_cell_length_c 8.47661222
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7302812232203082,
1.2234935862988343,
2.9969349899999997
],
[
3.460562446440617,
2.446987172597669,
5.9938699799999995
],
[
5.190843669660925,
3.6704807588965043,
8.99080497
],
[
0,
0,
0
],
[
2.5486727160796265,
3.7365939966629256,
4.41... | [
[
5.190843669660926,
0,
2.9969349899999997
],
[
1.7302812232203078,
4.893974345195339,
2.9969349899999997
],
[
0,
0,
5.9938699799999995
]
] | [
56,
65,
63,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.028074 | 0.4475 | 0.046111 | 216 | 216 | [
"Ba",
"Eu",
"O",
"Sb",
"Tb"
] |
mp-23534 | mp-23534 | KSn2I5 | # generated using pymatgen
data_KSn2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24725044
_cell_length_b 10.24725044
_cell_length_c 10.24725044
_cell_angle_alpha 127.83663048
_cell_angle_beta 127.83663048
_cell_angle_gamma 76.88983000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_KSn2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01045000
_cell_length_b 9.01045000
_cell_length_c 16.05142199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5384421376189705,
1.96428726105327,
3.142893666322804
],
[
4.615326412856913,
5.892861783159809,
-0.818569441031586
],
[
3.890654628182766,
6.460422944368542,
4.305049493081105
],
[
0.12435313387345108,
5.325292764802034,
-3.3891426096546917
],
[
... | [
[
8.09289930794257,
0,
-3.961463106662384
],
[
-1.9391307574666878,
7.85714904421308,
-3.9614631080464
],
[
0,
0,
10.24725044
]
] | [
19,
19,
50,
50,
50,
50,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.964553 | 1.5641 | 0.019912 | 140 | 140 | [
"I",
"K",
"Sn"
] |
mp-1078896 | mp-1078896 | Mn2Ga2S5 | # generated using pymatgen
data_Mn2Ga2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72795498
_cell_length_b 3.72795498
_cell_length_c 15.33345600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001740
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mn2Ga2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72795498
_cell_length_b 3.72795498
_cell_length_c 15.33345600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.421800538225632e-16,
2.152335999918538,
9.170955367056001
],
[
1.8639769997722067,
1.076167999959269,
6.162500632944001
],
[
-2.421800538225632e-16,
2.152335999918538,
2.6280930245760006
],
[
1.8639769997722067,
1.076167999959269,
12.705362975424
],... | [
[
3.727953999544413,
0,
1.0560434196530614e-15
],
[
-1.8639769997722067,
3.2285039998778076,
2.2827140668112176e-16
],
[
0,
0,
15.333456
]
] | [
25,
25,
31,
31,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.879726 | 0 | 0.023483 | 164 | 164 | [
"Ga",
"Mn",
"S"
] |
mp-561000 | mp-561000 | Cs4KLiFe2F12 | # generated using pymatgen
data_Cs4KLiFe2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.13260536
_cell_length_b 11.13260536
_cell_length_c 11.13260519
_cell_angle_alpha 33.70145855
_cell_angle_beta 33.70145855
_cell_angle_gamma 33.70146167
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Cs4KLiFe2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45422368
_cell_length_b 6.45422368
_cell_length_c 31.47130600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.555709494302105,
1.5658646210675036,
2.694693948427604
],
[
6.4265997217023685,
3.9375309128097857,
12.179802271643332
],
[
7.784500317431846,
4.769506732643685,
7.6965678793195575
],
[
1.1978088985726283,
0.7338888012336042,
7.1779283407513805
],
... | [
[
6.177099818412894,
0,
1.8709455150354701
],
[
2.8052093975915797,
5.503395533877289,
1.8709455150354701
],
[
0,
0,
11.13260519
]
] | [
55,
55,
55,
55,
19,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.955155 | 0 | 0 | 166 | 166 | [
"Cs",
"F",
"Fe",
"K",
"Li"
] |
mp-1223963 | mp-1223963 | InGa4Sb5 | # generated using pymatgen
data_InGa4Sb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.36346527
_cell_length_b 18.36346527
_cell_length_c 18.36346538
_cell_angle_alpha 14.00511007
_cell_angle_beta 14.00511007
_cell_angle_gamma 14.00510853
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_InGa4Sb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47751225
_cell_length_b 4.47751225
_cell_length_c 54.54179473
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.9826585953643785,
2.3225167634741415,
4.302735455153901
],
[
0.00788621625293856,
0.0045989052310812725,
18.299260977368263
],
[
2.654172738020116,
1.5478004276798412,
15.118396367789895
],
[
5.304418949529096,
3.0933110724355437,
11.905294560254303
... | [
[
4.444113453204779,
0,
0.5458697976117756
],
[
2.188532680469367,
3.8678765610439636,
0.5458697976117757
],
[
0,
0,
18.36346538
]
] | [
49,
31,
31,
31,
31,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.194324 | 0 | 0.049706 | 160 | 160 | [
"Ga",
"In",
"Sb"
] |
mp-8397 | mp-8397 | CsSrF3 | # generated using pymatgen
data_CsSrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83315100
_cell_length_b 4.83315100
_cell_length_c 4.83315100
_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_CsSrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83315100
_cell_length_b 4.83315100
_cell_length_c 4.83315100
_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
],
[
2.4165755,
2.4165755,
2.4165755000000004
],
[
-1.4797257254864572e-16,
2.4165755,
2.4165755
],
[
2.4165755,
0,
2.4165755
],
[
2.4165755,
2.4165755,
2.9594514509729144e-16
]
] | [
[
4.833151,
0,
2.9594514509729144e-16
],
[
-2.9594514509729144e-16,
4.833151,
2.9594514509729144e-16
],
[
0,
0,
4.833151
]
] | [
55,
38,
9,
9,
9
] | [
1,
1,
1
] | -3.673165 | 6.4758 | 0.003403 | 221 | 221 | [
"Cs",
"Sr",
"F"
] |
mp-1103123 | mp-1103123 | ZrCuGe | # generated using pymatgen
data_ZrCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57984700
_cell_length_b 3.98866300
_cell_length_c 7.45987600
_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_ZrCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98866300
_cell_length_b 6.57984700
_cell_length_c 7.45987600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9914972499999997,
6.487025098371,
1.4330943987320008
],
[
2.99149725,
3.1971015983710007,
2.296843601268001
],
[
0.99716575,
0.09282190162899988,
6.026781601268
],
[
0.9971657499999997,
3.3827454016289993,
5.163032398732001
],
[
2.9914972499999... | [
[
3.988663,
0,
2.4423516879137396e-16
],
[
-4.0289942837146574e-16,
6.579847,
4.0289942837146574e-16
],
[
0,
0,
7.459876
]
] | [
40,
40,
40,
40,
29,
29,
29,
29,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.582915 | 0 | 0 | 62 | 62 | [
"Cu",
"Ge",
"Zr"
] |
mp-1215984 | mp-1215984 | YTm3(SnPd2)4 | # generated using pymatgen
data_YTm3(SnPd2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.78993038
_cell_length_b 15.78993038
_cell_length_c 15.78993068
_cell_angle_alpha 17.47844704
_cell_angle_beta 17.47844704
_cell_angle_gamma 17.47844448
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_YTm3(SnPd2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79816437
_cell_length_b 4.79816437
_cell_length_c 46.63507257
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
3.5288275569591105,
2.0694671665923643,
8.623986728746605
],
[
5.293191931852868,
3.1041717773482143,
12.936301475364736
],
[
0,
0,
0
],
[
1.7644631820653525,
1.0347625558365143,
4.311671982128465
],
[
4.41105561916423,
2.5868463750434554,
... | [
[
4.742458510718253,
0,
0.7290213887466009
],
[
2.3151966031999685,
4.138934333184729,
0.7290213887466009
],
[
0,
0,
15.78993068
]
] | [
39,
69,
69,
69,
50,
50,
50,
50,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.881705 | 0 | 0.009484 | 166 | 166 | [
"Pd",
"Sn",
"Tm",
"Y"
] |
mp-1221988 | mp-1221988 | Mn5CrO8 | # generated using pymatgen
data_Mn5CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23151281
_cell_length_b 6.23151281
_cell_length_c 5.98507364
_cell_angle_alpha 61.56119344
_cell_angle_beta 61.56119344
_cell_angle_gamma 57.11593563
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn5CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94669799
_cell_length_b 5.95792000
_cell_length_c 5.98507364
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.83253797
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7623996582500974,
0.5951935102033218,
3.2381194803526605
],
[
1.9193693358474126,
4.433817492596134,
-2.704987366520211
],
[
0,
0,
0
],
[
-0.7756370781256314,
2.514505501399728,
1.6906508560939018
],
[
1.8408844970487552,
2.5145055013997277... | [
[
5.233043150348773,
0,
-2.848169598355356
],
[
-1.5512741562512624,
5.0290110027994555,
-2.850211097812196
],
[
0,
0,
6.23151281
]
] | [
25,
25,
25,
25,
25,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.107726 | 0.4291 | 0.014343 | 12 | 12 | [
"Cr",
"Mn",
"O"
] |
mp-867695 | mp-867695 | Li2WS4 | # generated using pymatgen
data_Li2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06981300
_cell_length_b 6.06981300
_cell_length_c 5.45009000
_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_Li2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06981300
_cell_length_b 6.06981300
_cell_length_c 5.45009000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.45009,
3.0349064999999995,
5.195561902250747e-16
],
[
5.45009,
6.069813,
3.0349065000000004
],
[
0,
0,
0
],
[
1.25267593605,
1.2935985465599997,
1.29359854656
],
[
4.197414063950001,
4.77621445344,
1.2935985465600004
],
[
4.1974... | [
[
5.45009,
0,
3.3372176367824995e-16
],
[
-3.7166885309364967e-16,
6.069813,
3.7166885309364967e-16
],
[
0,
0,
6.069813
]
] | [
3,
3,
74,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.135703 | 1.931 | 0.039465 | 111 | 111 | [
"Li",
"W",
"S"
] |
mp-754394 | mp-754394 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89765112
_cell_length_b 5.89765112
_cell_length_c 7.35380962
_cell_angle_alpha 74.12782447
_cell_angle_beta 74.12782447
_cell_angle_gamma 73.15757183
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47207799
_cell_length_b 7.02914599
_cell_length_c 7.35380962
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.91171354
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.634548567356396,
3.6579345823248497,
8.26589259974876
],
[
0,
0,
0
],
[
4.808728889373673,
3.795410803408214,
4.772450576013615
],
[
0,
0,
3.67690481
],
[
2.3561530708390217,
1.8596533564841107,
2.3138394400495077
],
[
2.1819727... | [
[
5.672798680422033,
0,
1.6129612098991348
],
[
1.3179029577733852,
5.517587938808961,
1.6129612098991348
],
[
0,
0,
7.35380962
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.728464 | 0.3953 | 0.046112 | 12 | 12 | [
"F",
"Mn",
"O"
] |
mp-1112906 | mp-1112906 | Cs2HgBiCl6 | # generated using pymatgen
data_Cs2HgBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95720696
_cell_length_b 7.95720696
_cell_length_c 7.95720696
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2HgBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.25319000
_cell_length_b 11.25319000
_cell_length_c 11.25319000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.297047790176781,
1.6242580691435748,
3.978603479999999
],
[
6.891143370530345,
4.872774207430727,
11.935810439999997
],
[
4.594095580353564,
3.248516138287151,
7.957206959999999
],
[
0,
0,
0
],
[
3.410174178818548,
4.922833841121733,
5.... | [
[
6.8911433705303455,
0,
3.978603479999999
],
[
2.29704779017678,
6.497032276574305,
3.9786034799999985
],
[
0,
0,
7.957206959999999
]
] | [
55,
55,
80,
83,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.647194 | 0 | 0.069799 | 225 | 225 | [
"Bi",
"Cl",
"Cs",
"Hg"
] |
mp-559756 | mp-559756 | PrScO3 | # generated using pymatgen
data_PrScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64313000
_cell_length_b 5.85553600
_cell_length_c 8.11186500
_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_PrScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64313000
_cell_length_b 5.85553600
_cell_length_c 8.11186500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.5597753267700005,
0.3194194888,
6.08389875
],
[
2.9049196732299998,
3.2471874888,
6.08389875
],
[
2.7382103267700004,
2.6083485112,
2.0279662500000004
],
[
0.08335467322999966,
5.5361165112,
2.0279662500000004
],
[
-1.7927408549230239e-16,
... | [
[
5.64313,
0,
3.455420545836202e-16
],
[
-3.5854817098460477e-16,
5.855536,
3.5854817098460477e-16
],
[
0,
0,
8.111865
]
] | [
59,
59,
59,
59,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.881455 | 4.2605 | 0 | 62 | 62 | [
"O",
"Pr",
"Sc"
] |
mp-571554 | mp-571554 | PrAlSi2 | # generated using pymatgen
data_PrAlSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19117833
_cell_length_b 4.19117833
_cell_length_c 11.16315100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000520
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_PrAlSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19117833
_cell_length_b 4.19117833
_cell_length_c 11.16315100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
9.139439170965
],
[
0,
0,
2.023711829034999
],
[
-3.031344805016351e-16,
2.4197780004437703,
6.531526160647
],
[
2.0955890002909383,
1.2098890002218847,
4.631624839353001
],
[
-3.031344805016351e-16,
2.4197780004437703,
3.9676182915... | [
[
4.191178000581876,
0,
1.1872640994631552e-15
],
[
-2.0955890002909383,
3.629667000665655,
2.5663565632451246e-16
],
[
0,
0,
11.163151
]
] | [
59,
59,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.443612 | 0 | 0 | 164 | 164 | [
"Pr",
"Al",
"Si"
] |
mp-1029457 | mp-1029457 | Ba(CoN)2 | # generated using pymatgen
data_Ba(CoN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27733252
_cell_length_b 6.27733252
_cell_length_c 6.27733252
_cell_angle_alpha 121.98485069
_cell_angle_beta 121.98485069
_cell_angle_gamma 86.59519812
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba(CoN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08807400
_cell_length_b 6.08807400
_cell_length_c 9.13730399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9218460315746835,
1.2666173907791325,
1.6625358786797781
],
[
2.7655380947240507,
3.799852172337398,
-1.2897248839606634
],
[
3.584384296308532,
3.2038985570366894,
-4.428387818940634
],
[
0.1029998299902015,
1.862571006079841,
4.80119881365975
],
... | [
[
5.324359245111148,
0,
-2.9522607628603224
],
[
-1.6369751188124138,
5.066469563116531,
-2.952260762420563
],
[
0,
0,
6.27733252
]
] | [
56,
56,
27,
27,
27,
27,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.51022 | 0 | 0 | 140 | 140 | [
"Ba",
"Co",
"N"
] |
mp-1038 | mp-1038 | MgCu2 | # generated using pymatgen
data_MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96317401
_cell_length_b 4.96317401
_cell_length_c 4.96317401
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01898800
_cell_length_b 7.01898800
_cell_length_c 7.01898800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
1.432744925354227,
1.013103652428588,
2.481587005
],
[
2.8654898507084545,
2.0262073048571754,
4.96317401
],
[
5.014607238739795,
3.545862783500058,
6.203967512500001
],
[
2.865489850708454,
3.545862783500058,
7.444761015000001
],
[
4.29823477606... | [
[
4.298234776062682,
0,
2.4815870050000006
],
[
1.4327449253542264,
4.052414609714352,
2.4815870050000006
],
[
0,
0,
4.9631740099999995
]
] | [
12,
12,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.141416 | 0 | 0 | 227 | 227 | [
"Mg",
"Cu"
] |
mp-569126 | mp-569126 | AgBi(PSe3)2 | # generated using pymatgen
data_AgBi(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.86163538
_cell_length_b 14.86163538
_cell_length_c 14.86163541
_cell_angle_alpha 26.27224950
_cell_angle_beta 26.27224950
_cell_angle_gamma 26.27225133
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_AgBi(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75506977
_cell_length_b 6.75506977
_cell_length_c 43.02233093
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.756164525523098,
3.4440268720661975,
5.058083182461253
],
[
3.932162561502889,
2.352690488102043,
12.873938774203427
],
[
0.8464400726121996,
0.5064418056058188,
11.234636368826044
],
[
8.841887014413789,
5.290275554562421,
6.697385587838642
],
[
... | [
[
6.578308760321038,
0,
1.5351932733323435
],
[
3.1100183267049495,
5.796717360168241,
1.5351932733323437
],
[
0,
0,
14.86163541
]
] | [
47,
47,
83,
83,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.467353 | 1.3565 | 0 | 148 | 148 | [
"Ag",
"Bi",
"P",
"Se"
] |
mp-866191 | mp-866191 | Li2YbSi | # generated using pymatgen
data_Li2YbSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61467078
_cell_length_b 4.61467078
_cell_length_c 4.61467078
_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_Li2YbSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52613000
_cell_length_b 6.52613000
_cell_length_c 6.52613000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.996422125581752,
2.8258971854828117,
6.9220061699999995
],
[
1.3321407085272503,
0.9419657284942702,
2.3073353899999995
],
[
0,
0,
0
],
[
2.6642814170545015,
1.8839314569885404,
4.614670779999999
]
] | [
[
3.9964221255817507,
0,
2.3073353899999995
],
[
1.3321407085272512,
3.7678629139770825,
2.3073353899999995
],
[
0,
0,
4.61467078
]
] | [
3,
3,
70,
14
] | [
1,
1,
1
] | -0.301961 | 0 | 0 | 225 | 225 | [
"Yb",
"Li",
"Si"
] |
mp-1246995 | mp-1246995 | MgZn5N4 | # generated using pymatgen
data_MgZn5N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37223800
_cell_length_b 6.65204400
_cell_length_c 4.96477300
_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_MgZn5N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96477300
_cell_length_b 6.65204400
_cell_length_c 7.37223800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3674275682979995,
4.989033,
1.8430595000000005
],
[
3.597345431702,
1.663011,
5.5291785
],
[
3.71355090854,
3.32655416352,
3.193307006414001
],
[
3.71355090854,
3.32655416352,
0.49281199358600036
],
[
3.7135509085399994,
6.65151183648,
... | [
[
4.964773,
0,
3.040046681471601e-16
],
[
-4.073202196193678e-16,
6.652044,
4.073202196193678e-16
],
[
0,
0,
7.372238
]
] | [
12,
12,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.151691 | 0.0477 | 0.024182 | 59 | 59 | [
"Mg",
"N",
"Zn"
] |
mp-1183466 | mp-1183466 | Ca2PtAu | # generated using pymatgen
data_Ca2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05290021
_cell_length_b 5.05290021
_cell_length_c 5.05290021
_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_Ca2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14588001
_cell_length_b 7.14588001
_cell_length_c 7.14588001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4586466482159077,
1.0314189363084967,
2.5264501049999994
],
[
4.375939944647724,
3.0942568089254907,
7.579350314999999
],
[
0,
0,
0
],
[
2.9172932964318163,
2.0628378726169934,
5.052900209999999
]
] | [
[
4.375939944647724,
0,
2.5264501050000003
],
[
1.4586466482159073,
4.1256757452339885,
2.5264501050000003
],
[
0,
0,
5.052900209999999
]
] | [
20,
20,
78,
79
] | [
1,
1,
1
] | -0.842495 | 0 | 0.020134 | 225 | 225 | [
"Au",
"Ca",
"Pt"
] |
mp-1100408 | mp-1100408 | TaSnRh | # generated using pymatgen
data_TaSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38626115
_cell_length_b 4.38626115
_cell_length_c 4.38626115
_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_TaSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20311001
_cell_length_b 6.20311001
_cell_length_c 6.20311001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.532409055688498,
1.7906836160155568,
4.386261149999999
],
[
0,
0,
0
],
[
3.798613583532746,
2.686025424023336,
6.579391725
]
] | [
[
3.798613583532746,
0,
2.1931305750000005
],
[
1.2662045278442486,
3.5813672320311145,
2.193130575
],
[
0,
0,
4.386261149999999
]
] | [
73,
50,
45
] | [
1,
1,
1
] | -0.443337 | 1.1405 | 0 | 216 | 216 | [
"Rh",
"Sn",
"Ta"
] |
mp-1226961 | mp-1226961 | Ce(PrS2)2 | # generated using pymatgen
data_Ce(PrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48548098
_cell_length_b 7.48548098
_cell_length_c 7.48548098
_cell_angle_alpha 109.48499042
_cell_angle_beta 109.48499042
_cell_angle_gamma 109.44368458
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ce(PrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64202000
_cell_length_b 8.64202000
_cell_length_c 8.64642600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.8807485838050158,
4.584291080214218,
-1.2458841491681265
],
[
0,
0,
0
],
[
-0.4716539269880303,
5.348339593583255,
2.4769691442229775
],
[
3.115698114482399,
2.2921455401071102,
1.2683153671466745
],
[
0.014058787207326498,
1.55324339141007... | [
[
7.05677928691605,
0,
-2.4968563401008192
],
[
-3.5301880795373455,
6.112388106952291,
-2.491768298823623
],
[
0,
0,
7.48548098
]
] | [
58,
58,
59,
59,
59,
59,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.303081 | 0 | 0.03594 | 122 | 122 | [
"Ce",
"Pr",
"S"
] |
mp-1221673 | mp-1221673 | MnCrP2 | # generated using pymatgen
data_MnCrP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01054100
_cell_length_b 5.31038500
_cell_length_c 5.95299400
_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_MnCrP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01054100
_cell_length_b 5.31038500
_cell_length_c 5.95299400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.647050412750032e-16,
2.68983745174,
2.6295803216560003
],
[
-2.1213914627502762e-18,
0.03464495174,
3.323413678344
],
[
1.5052704999999997,
2.6324587418150003,
0.3027216508880003
],
[
1.5052704999999997,
5.287651241815,
5.650272349112001
],
[
... | [
[
3.010541,
0,
1.843424699675936e-16
],
[
-3.2516729962450587e-16,
5.310385,
3.2516729962450587e-16
],
[
0,
0,
5.952994
]
] | [
25,
25,
24,
24,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.557392 | 0 | 0.020102 | 26 | 26 | [
"Cr",
"Mn",
"P"
] |
mp-1102992 | mp-1102992 | HoAlAu | # generated using pymatgen
data_HoAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44024800
_cell_length_b 7.16152800
_cell_length_c 7.83364600
_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_HoAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44024800
_cell_length_b 7.16152800
_cell_length_c 7.83364600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.110062,
0.068127615864,
2.4014276822380003
],
[
1.1100619999999999,
3.6488916158639997,
1.5153953177620003
],
[
3.330186,
7.093400384135999,
5.4322183177620005
],
[
3.3301860000000003,
3.512636384136,
6.318250682238
],
[
1.110062,
1.2003866... | [
[
4.440248,
0,
2.7188677503102186e-16
],
[
-4.3851711711020726e-16,
7.161528,
4.3851711711020726e-16
],
[
0,
0,
7.833646
]
] | [
67,
67,
67,
67,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.795374 | 0 | 0 | 62 | 62 | [
"Al",
"Au",
"Ho"
] |
mp-20599 | mp-20599 | PdPb2 | # generated using pymatgen
data_PdPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79296828
_cell_length_b 5.79296828
_cell_length_c 5.79296828
_cell_angle_alpha 105.13810932
_cell_angle_beta 105.13810932
_cell_angle_gamma 118.53573387
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PdPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04198800
_cell_length_b 7.04198800
_cell_length_c 5.92070400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0.5789644590915409,
1.1329472798106437,
5.036561240622464
],
[
1.7368933772746247,
3.398841839431931,
-2.269221118132607
],
[
3.1741046215275395,
0.7399459956008083,
3.537795696419693
],
[
-0.190080563977882,
1.5259485640204786,
2.1400771005714416
],
... | [
[
5.5919473397270165,
0,
-1.5128140784608954
],
[
-3.27608950336085,
4.531789119242575,
-1.5128140790492475
],
[
0,
0,
5.792968279999999
]
] | [
46,
46,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.204978 | 0 | 0 | 140 | 140 | [
"Pd",
"Pb"
] |
mp-30930 | mp-30930 | AlI3 | # generated using pymatgen
data_AlI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74074000
_cell_length_b 10.21099700
_cell_length_c 12.94438074
_cell_angle_alpha 71.52911475
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21099700
_cell_length_b 6.74074000
_cell_length_c 12.94438074
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.47088525
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.721542372479999,
7.880945141252167,
9.71617936493157
],
[
3.35117237248,
1.804030005574561,
6.465315835702843
],
[
0.019197627520000378,
1.804030005574561,
-0.0068745342971571295
],
[
3.38956762752,
7.880945141252167,
3.2439889949315703
],
[
1.... | [
[
6.74074,
0,
4.127512832442265e-16
],
[
-5.93033690669151e-16,
9.684975146826728,
-3.235075909365587
],
[
0,
0,
12.94438074
]
] | [
13,
13,
13,
13,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.955214 | 3.2679 | 0 | 14 | 14 | [
"Al",
"I"
] |
mp-1212827 | mp-1212827 | DyAl3(BO3)4 | # generated using pymatgen
data_DyAl3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92836334
_cell_length_b 5.92836334
_cell_length_c 5.92836319
_cell_angle_alpha 104.26838532
_cell_angle_beta 104.26838532
_cell_angle_gamma 104.26839786
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_DyAl3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36029955
_cell_length_b 9.36029955
_cell_length_c 7.31189492
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9331333101298114,
2.714734416057513,
1.5030517252523397
],
[
-1.454133039766641,
5.126770515255781,
1.5030517252523397
],
[
2.767973945186179,
0.30269831685924414,
4.785826627552178
],
[
4.485559024969896,
2.714734416057513,
-1.7797231770474982
],
... | [
[
5.745484435170557,
0,
-1.4611298697476602
],
[
-1.8792178149109342,
5.429468832115026,
-1.4611298697476602
],
[
0,
0,
5.92836319
]
] | [
66,
13,
13,
13,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.251531 | 5.5431 | 0.00567 | 155 | 155 | [
"Al",
"B",
"Dy",
"O"
] |
mp-1253073 | mp-1253073 | AlSnF5 | # generated using pymatgen
data_AlSnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68309907
_cell_length_b 5.68309907
_cell_length_c 5.68309907
_cell_angle_alpha 140.89992944
_cell_angle_beta 106.28367943
_cell_angle_gamma 86.76456832
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlSnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80347000
_cell_length_b 6.81785600
_cell_length_c 8.26080600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5182104711991338,
2.6291354856805893,
4.274678418258271
],
[
0,
0,
0
],
[
2.9126878116735093,
4.0574764375282255,
3.1637927829385264
],
[
2.1237331307247573,
1.200794533832953,
5.385564053578016
],
[
2.055629218692558,
3.7700383131497386,
... | [
[
3.584198526179651,
0,
1.2727548692964115
],
[
1.452222416218616,
5.258270971361179,
1.5935028977091297
],
[
0,
0,
5.683099069511002
]
] | [
13,
50,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.269868 | 3.796 | 0.043054 | 71 | 71 | [
"Al",
"F",
"Sn"
] |
mp-972042 | mp-972042 | Zn3Cu | # generated using pymatgen
data_Zn3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42246797
_cell_length_b 5.42246797
_cell_length_c 4.31885900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999959
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42246797
_cell_length_b 5.42246797
_cell_length_c 4.31885900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.239144250000001,
3.9014843290532144,
-1.3351011128539403
],
[
3.2391442500000003,
1.5890214071508062,
-1.1370798726808285e-8
],
[
3.239144250000001,
3.9014843290532144,
1.3351010570170685
],
[
1.0797147500000002,
0.7945107035754034,
4.046335064250106
... | [
[
4.318859,
0,
2.644538425159369e-16
],
[
1.7978939592238364e-15,
4.695995032628618,
-2.711234018603835
],
[
0,
0,
5.42246797
]
] | [
30,
30,
30,
30,
30,
30,
29,
29
] | [
1,
1,
1
] | -0.08088 | 0 | 0 | 194 | 194 | [
"Zn",
"Cu"
] |
mp-1188278 | mp-1188278 | Tm3Ni13B2 | # generated using pymatgen
data_Tm3Ni13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92048521
_cell_length_b 4.92092078
_cell_length_c 10.93280100
_cell_angle_alpha 90.00226765
_cell_angle_beta 89.99891290
_cell_angle_gamma 120.01642934
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm3Ni13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92070299
_cell_length_b 4.92070299
_cell_length_c 10.93280100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-0.000019672695907810426,
0.00005114167774883326,
10.932418350641893
],
[
-0.000046725920345394036,
0.0000894979360604582,
3.5663015497400656
],
[
-2.459258099327852,
4.261725504781503,
7.366843403312153
],
[
-1.2295835350976334,
2.1309543812300515,
5.46... | [
[
4.919481002690315,
0,
-0.0001014013000894609
],
[
-2.4593048261195483,
4.261806479104606,
-0.00009335869966256594
],
[
0,
0,
10.932801
]
] | [
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69,
69,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5
] | [
1,
1,
1
] | -0.447972 | 0 | 0.006976 | 191 | 191 | [
"B",
"Ni",
"Tm"
] |
mp-1222945 | mp-1222945 | LaCe4 | # generated using pymatgen
data_LaCe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.97259203
_cell_length_b 13.97259203
_cell_length_c 13.97259239
_cell_angle_alpha 13.96877273
_cell_angle_beta 13.96877273
_cell_angle_gamma 13.96877048
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39810230
_cell_length_b 3.39810230
_cell_length_c 41.50251418
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.0106105083302688,
1.755568111538827,
3.3703702770759123
],
[
1.0041308504198299,
0.5855357562633049,
5.776138774544905
],
[
4.02988872364847,
2.349936704436377,
9.022865132370688
],
[
2.023409065738031,
1.1799043491608552,
... | [
[
3.372886332679196,
0,
0.4132057584577979
],
[
1.661133241389104,
2.935472460699682,
0.4132057584577979
],
[
0,
0,
13.97259239
]
] | [
57,
58,
58,
58,
58
] | [
1,
1,
1
] | 0.075491 | 0 | 0.075491 | 166 | 166 | [
"Ce",
"La"
] |
mp-754875 | mp-754875 | TbSi2Rh3 | # generated using pymatgen
data_TbSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53237673
_cell_length_b 5.53237673
_cell_length_c 3.68485800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000871
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TbSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53237673
_cell_length_b 5.53237673
_cell_length_c 3.68485800
_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
],
[
1.222890369472691e-15,
3.1941189139832753,
4.85564158715456e-7
],
[
6.114451847363456e-16,
1.5970594569916376,
2.76618860778208
],
[
1.842429,
1.125831822480888e-16,
2.766188365
],
[
1.842429000000001,
2.3955891854874563,
-1.... | [
[
3.684858,
0,
2.2563247775062587e-16
],
[
1.834335554209036e-15,
4.7911783709749125,
-2.766187636653762
],
[
0,
0,
5.53237673
]
] | [
65,
14,
14,
45,
45,
45
] | [
1,
1,
1
] | -1.022208 | 0 | 0 | 191 | 191 | [
"Tb",
"Si",
"Rh"
] |
mp-582681 | mp-582681 | CuAu | # generated using pymatgen
data_CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.43527899
_cell_length_b 20.43527899
_cell_length_c 20.43527899
_cell_angle_alpha 169.71634798
_cell_angle_beta 168.63658328
_cell_angle_gamma 15.34861145
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66287600
_cell_length_b 4.04627000
_cell_length_c 40.50448800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.819433096445715,
0.09288513156581732,
10.897504426922783
],
[
3.18822024501824,
0.5039551862951968,
14.995891390844273
],
[
2.98940111010079,
2.3155454027080604,
12.78638447813988
],
[
0.2600349107404062,
1.3064513184280104,
2.889807008693871
],
[
... | [
[
3.648136245089311,
0,
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],
[
-0.03604640422537652,
4.026230236923155,
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],
[
0,
0,
20.43527899
]
] | [
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29,
29,
29,
29,
29,
29,
29,
29,
29,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.039034 | 0 | 0.009104 | 74 | 74 | [
"Au",
"Cu"
] |
mp-1211645 | mp-1211645 | K3TmF6 | # generated using pymatgen
data_K3TmF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57208100
_cell_length_b 6.35656600
_cell_length_c 11.08223849
_cell_angle_alpha 55.32321670
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3TmF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35656600
_cell_length_b 6.57208100
_cell_length_c 11.08223849
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.67678330
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1782325192016754,
3.2860405,
0.017913178890676142
],
[
-1.2246725004340963e-49,
2.0000419733865486e-33,
4.556948378269322
],
[
3.1025270205942914,
0.324082458272,
2.2681815187902306
],
[
3.2539380178090593,
6.247998541727999,
6.8815415955297645
],
... | [
[
6.356465038403352,
0,
0.03582635778135174
],
[
-4.024238980193568e-16,
6.572081,
4.024238980193568e-16
],
[
0,
0,
9.113896756538644
]
] | [
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19,
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19,
19,
69,
69,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.630434 | 6.4866 | 0 | 14 | 14 | [
"F",
"K",
"Tm"
] |
mp-1101668 | mp-1101668 | NaCeO2 | # generated using pymatgen
data_NaCeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43162167
_cell_length_b 6.43162167
_cell_length_c 6.43162167
_cell_angle_alpha 136.27191068
_cell_angle_beta 136.27191068
_cell_angle_gamma 63.56023607
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79034200
_cell_length_b 4.79034200
_cell_length_c 10.93472799
_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
],
[
3.1553692565128237,
1.0969409006338262,
1.431861340514835
],
[
1.8649651659056237,
2.1938818012676524,
-1.7839494944615386
],
[
0.5745610752984245,
3.290822701901479,
1.4318613405620866
],
[
1.3981371524230115,
4.259649680868479,... | [
[
4.445773347120023,
0,
-1.7839494945087906
],
[
-0.715843015308775,
4.387763602535305,
-1.7839494944142869
],
[
0,
0,
6.431621669999999
]
] | [
11,
11,
58,
58,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.969289 | 0 | 0.043627 | 141 | 141 | [
"Ce",
"Na",
"O"
] |
mp-29556 | mp-29556 | Tl2WCl6 | # generated using pymatgen
data_Tl2WCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12152837
_cell_length_b 7.12152837
_cell_length_c 7.12152837
_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_Tl2WCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.07136201
_cell_length_b 10.07136201
_cell_length_c 10.07136201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.167424482191586,
4.361027673813601,
10.682292555
],
[
2.0558081607305283,
1.4536758912712004,
3.560764185000002
],
[
0,
0,
0
],
[
3.0325596224404956,
4.433368400866821,
8.990509396951172
],
[
5.190673020481619,
1.3813351642179796,
8.990... | [
[
6.167424482191587,
0,
3.5607641849999996
],
[
2.055808160730527,
5.814703565084802,
3.560764185000001
],
[
0,
0,
7.12152837
]
] | [
81,
81,
74,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.339055 | 0 | 0 | 225 | 225 | [
"Tl",
"W",
"Cl"
] |
mp-1227348 | mp-1227348 | Be4NbMo | # generated using pymatgen
data_Be4NbMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54403634
_cell_length_b 4.54403634
_cell_length_c 7.41396100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000490
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Be4NbMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54403634
_cell_length_b 4.54403634
_cell_length_c 7.41396100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.7069805
],
[
0,
0,
0
],
[
6.101582548588848e-16,
1.3429437573904046,
5.517351152823999
],
[
-1.1089969788406935,
3.2637830598682447,
5.517351152824
],
[
1.1089969788406948,
3.263783059868245,
5.517351152824
],
[
2.27201800... | [
[
4.544036003452879,
0,
1.2872206364937577e-15
],
[
-2.2720180017264386,
3.9352510033124437,
2.782419779495127e-16
],
[
0,
0,
7.413961
]
] | [
4,
4,
4,
4,
4,
4,
4,
4,
41,
41,
42,
42
] | [
1,
1,
1
] | -0.256679 | 0 | 0.009162 | 164 | 164 | [
"Be",
"Mo",
"Nb"
] |
mp-1184087 | mp-1184087 | DyScRu2 | # generated using pymatgen
data_DyScRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67346529
_cell_length_b 4.67346529
_cell_length_c 4.67346529
_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_DyScRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60927800
_cell_length_b 6.60927800
_cell_length_c 6.60927800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.047350457750581,
2.861897506908622,
7.010197935
],
[
1.3491132216149362,
0.9539671075923513,
2.3367326450000006
],
[
0,
0,
0
],
[
2.698226443229872,
1.9079342151847012,
4.673465289999999
]
] | [
[
4.0473396648448094,
0,
2.3367326449999997
],
[
1.349113221614935,
3.8158684303694033,
2.336732645
],
[
0,
0,
4.673465289999999
]
] | [
66,
21,
44,
44
] | [
1,
1,
1
] | -0.418232 | 0 | 0.023292 | 225 | 225 | [
"Dy",
"Ru",
"Sc"
] |
mp-865605 | mp-865605 | YBr3 | # generated using pymatgen
data_YBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.67312132
_cell_length_b 10.67312132
_cell_length_c 3.75210100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999576
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.67312132
_cell_length_b 10.67312132
_cell_length_c 3.75210100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9380252500000024,
6.1621297304728175,
-4.5600966711308046e-7
],
[
2.8140757500000015,
3.081064865236409,
5.336560431995167
],
[
2.814075750000003,
7.225220351573988,
-1.8413380979281748
],
[
2.8140757500000015,
4.035939245075881,
-0.0000056352280673958... | [
[
3.752101,
0,
2.2974992398637916e-16
],
[
3.5388205507223083e-15,
9.243194595709227,
-5.336561344014502
],
[
0,
0,
10.67312132
]
] | [
39,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.254833 | 2.9549 | 0.061205 | 194 | 194 | [
"Br",
"Y"
] |
mp-1221457 | mp-1221457 | MoWO6 | # generated using pymatgen
data_MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93112371
_cell_length_b 3.93112371
_cell_length_c 7.55806201
_cell_angle_alpha 89.97706937
_cell_angle_beta 90.02293063
_cell_angle_gamma 89.97745769
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55835471
_cell_length_b 5.56054201
_cell_length_c 7.55806201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
3.6517698292399694,
0.2794635405156384,
1.9439000272033502
],
[
0.21525727829515698,
3.7173289613826896,
5.717821145925075
],
[
2.0556910201306824,
3.8164482989908106,
5.732288819459979
],
[
0.11541355777497571,
1.8769343752552272,
5.732288819459979
],... | [
[
3.9311233951719515,
0,
0.001573294606303075
],
[
0.0015472813446596495,
3.9311230906687076,
-0.0015732946063025937
],
[
0,
0,
7.55806201
]
] | [
42,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.047224 | 1.4963 | 0.007537 | 38 | 38 | [
"Mo",
"O",
"W"
] |
mp-10349 | mp-10349 | Na2SnTeO6 | # generated using pymatgen
data_Na2SnTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56400900
_cell_length_b 5.49467900
_cell_length_c 9.56176675
_cell_angle_alpha 54.91654410
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2SnTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49467900
_cell_length_b 5.56400900
_cell_length_c 9.56176675
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.08345590
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.04562781394186805,
0.223161272972,
1.958836734702012
],
[
2.7017116575096973,
3.0051657729720005,
1.9530392445502214
],
[
2.7929672853934315,
2.5588432270280004,
5.870712713954246
],
[
5.449051128961261,
5.340847727028001,
5.864915223802456
],
[
... | [
[
5.494678942903128,
0,
-0.0007921224343410685
],
[
-3.406972906138533e-16,
5.564009,
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],
[
0,
0,
7.824544080938809
]
] | [
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50,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.864427 | 1.2436 | 0.038558 | 14 | 14 | [
"Na",
"O",
"Sn",
"Te"
] |
mp-865947 | mp-865947 | YbPrAg2 | # generated using pymatgen
data_YbPrAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27336903
_cell_length_b 5.27336903
_cell_length_c 5.27336903
_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_YbPrAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45767000
_cell_length_b 7.45767000
_cell_length_c 7.45767000
_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
],
[
3.0445810290067348,
2.1528438914825787,
5.27336903
],
[
1.522290514503367,
1.0764219457412885,
2.636684514999999
],
[
4.566871543510102,
3.229265837223868,
7.910053544999999
]
] | [
[
4.566871543510103,
0,
2.6366845150000002
],
[
1.5222905145033665,
4.305687782965157,
2.636684515
],
[
0,
0,
5.273369029999999
]
] | [
70,
59,
47,
47
] | [
1,
1,
1
] | -0.365368 | 0 | 0 | 225 | 225 | [
"Yb",
"Pr",
"Ag"
] |
mp-1101884 | mp-1101884 | CaNi5 | # generated using pymatgen
data_CaNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28539513
_cell_length_b 6.28539513
_cell_length_c 6.28539513
_cell_angle_alpha 133.56636821
_cell_angle_beta 103.01470972
_cell_angle_gamma 94.91078420
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95555200
_cell_length_b 7.82423800
_cell_length_c 8.49991600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0.6123410771815203,
1.4391607379383498,
1.9638691301620885
],
[
6.030849715136457,
4.31748221381505,
7.690540864598061
],
[
3.2985795709558294,
5.278012630172816,
7.653965204089847
],
[
4.1212806240950925,
3.356946040814334,
5.73600835867113
],
[
... | [
[
4.554249813860842,
0,
1.9535363400644987
],
[
2.0889409784571358,
5.756642951753401,
1.4154785250148274
],
[
0,
0,
6.285395129680824
]
] | [
20,
20,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.108526 | 0 | 0.002943 | 74 | 74 | [
"Ca",
"Ni"
] |
mp-570483 | mp-570483 | V5Si3 | # generated using pymatgen
data_V5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12493190
_cell_length_b 7.12493190
_cell_length_c 4.84343600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999910
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12493190
_cell_length_b 7.12493190
_cell_length_c 4.84343600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.632577,
1.5146165533803588,
-0.8744642906742397
],
[
3.6325770000000017,
6.170372081593211,
-1.8135375131585738
],
[
1.2108590000000006,
1.5146165533803595,
0.8744642430911583
],
[
2.4217180000000016,
4.113581387728807,
-6.461598277042794e-8
],
[
... | [
[
4.843436,
0,
2.9657491971375295e-16
],
[
2.362369341232049e-15,
6.170372081593211,
-3.5624660469239746
],
[
0,
0,
7.1249319
]
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.503796 | 0 | 0.052969 | 193 | 193 | [
"V",
"Si"
] |
mp-1218161 | mp-1218161 | SrLaCoO4 | # generated using pymatgen
data_SrLaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85762600
_cell_length_b 3.85763900
_cell_length_c 6.86610905
_cell_angle_alpha 73.68174101
_cell_angle_beta 73.68145755
_cell_angle_gamma 89.99943555
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrLaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85763250
_cell_length_b 3.85763250
_cell_length_c 12.60156602
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.171135085019855,
2.366025308806347,
6.314237159822257
],
[
1.2136446522955733,
1.3225536281907622,
2.719623527107576
],
[
0.009730572437657353,
0.010575589411537231,
6.8327131779842825
],
[
1.5145486919049433,
3.667586373571559,
1.6916073483805965
],... | [
[
3.7022159373860957,
0,
1.0839167444229254
],
[
-0.31726409710177894,
3.688730174934282,
1.083509041743767
],
[
0,
0,
6.865901857500183
]
] | [
38,
57,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.751104 | 0.8688 | 0.016762 | 107 | 107 | [
"Co",
"La",
"O",
"Sr"
] |
mp-555483 | mp-555483 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81968585
_cell_length_b 7.79790767
_cell_length_c 5.32182906
_cell_angle_alpha 82.14549966
_cell_angle_beta 61.14611229
_cell_angle_gamma 36.70838805
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76285000
_cell_length_b 9.51854600
_cell_length_c 14.85074800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.4203462664684892,
2.379636500227636,
7.268167659231325
],
[
1.4203462680940016,
0,
3.3692138243074283
],
[
3.1149655163523993,
1.0567708931164588e-15,
5.883234033544641
],
[
3.114965514726887,
2.379636500227636,
1.9842801971232467
],
[
3.401483... | [
[
4.535311784446401,
0,
1.4545401865067804
],
[
2.2676558889721767,
4.75927300045527,
0.7272700917558909
],
[
0,
0,
7.797907671345289
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.249208 | 5.5941 | 0.017971 | 70 | 70 | [
"Si",
"O"
] |
mp-12015 | mp-12015 | KAg2AsO4 | # generated using pymatgen
data_KAg2AsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57101007
_cell_length_b 5.57101007
_cell_length_c 5.57101007
_cell_angle_alpha 114.74509158
_cell_angle_beta 114.74509158
_cell_angle_gamma 99.37155361
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KAg2AsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00749200
_cell_length_b 6.00749200
_cell_length_c 7.20865400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.566571957863717,
2.3074974635593986,
-3.2823654905200783e-10
],
[
0.29038337993719077,
3.461246195339098,
-0.45358084807577537
],
[
1.7832859789318585,
1.1537487317796995,
2.785505034835881
],
[
0,
0,
0
],
[
4.968625462099164,
0.14042045064... | [
[
5.059474556858385,
0,
-2.331924187416579
],
[
-2.9858051979893356,
4.614994927118797,
-0.9071616958233144
],
[
0,
0,
5.571010069999999
]
] | [
19,
47,
47,
33,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.353268 | 0.2277 | 0 | 121 | 121 | [
"K",
"Ag",
"As",
"O"
] |
mp-989575 | mp-989575 | Cs2AlTlH6 | # generated using pymatgen
data_Cs2AlTlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30544794
_cell_length_b 6.30544794
_cell_length_c 6.30544794
_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_Cs2AlTlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91724999
_cell_length_b 8.91724999
_cell_length_c 8.91724999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.4606780982802565,
3.8612825131708295,
9.45817191
],
[
1.8202260327600852,
1.2870941710569426,
3.152723969999998
],
[
3.640452065520172,
2.5741883421138865,
6.3054479400000005
],
[
0,
0,
0
],
[
4.374574707696772,
1.5359821451025666,
7.57... | [
[
5.460678098280257,
0,
3.1527239699999994
],
[
1.820226032760084,
5.148376684227773,
3.1527239700000003
],
[
0,
0,
6.30544794
]
] | [
55,
55,
13,
81,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.211117 | 1.3568 | 0 | 225 | 225 | [
"Cs",
"Al",
"Tl",
"H"
] |
mp-1216825 | mp-1216825 | TiIn | # generated using pymatgen
data_TiIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00908200
_cell_length_b 3.00908200
_cell_length_c 4.25660800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00908200
_cell_length_b 3.00908200
_cell_length_c 4.25660800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
1.504541,
1.504541,
2.128304
],
[
0,
0,
0
]
] | [
[
3.009082,
0,
1.842531319835958e-16
],
[
-1.842531319835958e-16,
3.009082,
1.842531319835958e-16
],
[
0,
0,
4.256608
]
] | [
22,
49
] | [
1,
1,
1
] | -0.143058 | 0 | 0 | 123 | 123 | [
"In",
"Ti"
] |
mp-41963 | mp-41963 | CaLaMnFeO6 | # generated using pymatgen
data_CaLaMnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47599100
_cell_length_b 5.51825400
_cell_length_c 9.46838822
_cell_angle_alpha 54.59061608
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaLaMnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51825400
_cell_length_b 5.47599100
_cell_length_c 9.46838822
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.40938392
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.4290748472609993,
2.8240468527562763,
5.8042787693758635
],
[
4.046916152739,
0.06494376839958789,
1.9342334146460634
],
[
4.150516426467999,
5.481234187382995,
5.807632938923639
],
[
1.325474573532,
2.722131103026308,
1.937587584193838
],
[
1.... | [
[
5.475991,
0,
3.3530774251548567e-16
],
[
-3.3789267607750074e-16,
5.518206168713376,
0.022975815320343474
],
[
0,
0,
7.717114894139259
]
] | [
20,
20,
57,
57,
25,
25,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.697893 | 1.4803 | 0.057266 | 7 | 7 | [
"Ca",
"Fe",
"La",
"Mn",
"O"
] |
mp-560037 | mp-560037 | Rb2NaBiF6 | # generated using pymatgen
data_Rb2NaBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49020222
_cell_length_b 6.49020222
_cell_length_c 6.49020222
_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_Rb2NaBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17853200
_cell_length_b 9.17853200
_cell_length_c 9.17853200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8735599994060554,
1.3248069805398828,
3.245101110000001
],
[
5.62067999821816,
3.974420941619652,
9.735303329999999
],
[
3.747119998812107,
2.6496139610797673,
6.49020222
],
[
0,
0,
0
],
[
2.8019876686317287,
3.986232920658145,
4.853185... | [
[
5.6206799982181606,
0,
3.245101109999999
],
[
1.8735599994060532,
5.2992279221595355,
3.2451011100000002
],
[
0,
0,
6.49020222
]
] | [
37,
37,
11,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.920548 | 4.9485 | 0 | 225 | 225 | [
"Rb",
"Na",
"Bi",
"F"
] |
mp-13903 | mp-13903 | ZnSnF6 | # generated using pymatgen
data_ZnSnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61595596
_cell_length_b 5.61595596
_cell_length_c 5.61595609
_cell_angle_alpha 56.67708520
_cell_angle_beta 56.67708520
_cell_angle_gamma 56.67708078
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnSnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33156822
_cell_length_b 5.33156822
_cell_length_c 14.09162145
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.178246246873496,
2.193869839542773,
5.338769159490445
],
[
0,
0,
0
],
[
1.917080350873911,
0.5748158366586019,
5.479433811162171
],
[
4.138017138367719,
1.5887127830032948,
7.0546614705988855
],
[
4.48812674214559,
1.0818849726721231,
4... | [
[
4.692623830923234,
0,
2.5307911144904436
],
[
1.6638686628237576,
4.387739679085547,
2.5307911144904436
],
[
0,
0,
5.61595609
]
] | [
30,
50,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.750447 | 3.7163 | 0 | 148 | 148 | [
"Zn",
"Sn",
"F"
] |
mp-1183386 | mp-1183386 | BaSrTl2 | # generated using pymatgen
data_BaSrTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97438903
_cell_length_b 5.97438903
_cell_length_c 5.97438903
_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_BaSrTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44906199
_cell_length_b 8.44906199
_cell_length_c 8.44906199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.449315114714048,
2.4390341080635554,
5.97438903
],
[
0,
0,
0
],
[
5.173972672071071,
3.6585511620953337,
8.961583545
],
[
1.7246575573570253,
1.2195170540317766,
2.9871945150000014
]
] | [
[
5.173972672071071,
0,
2.9871945150000005
],
[
1.7246575573570235,
4.8780682161271125,
2.987194515
],
[
0,
0,
5.974389029999999
]
] | [
56,
38,
81,
81
] | [
1,
1,
1
] | -0.418365 | 0 | 0 | 225 | 225 | [
"Ba",
"Sr",
"Tl"
] |
mp-1095071 | mp-1095071 | Ce(GaPd)2 | # generated using pymatgen
data_Ce(GaPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31435300
_cell_length_b 4.31435300
_cell_length_c 10.37878800
_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_Ce(GaPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31435300
_cell_length_b 4.31435300
_cell_length_c 10.37878800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.320889647960445e-16,
2.1571765,
2.6395645005240005
],
[
2.1571765,
0,
7.739223499476001
],
[
0,
0,
5.189394
],
[
2.1571765,
2.1571765,
5.189394
],
[
-1.320889647960445e-16,
2.1571765,
9.040661241948001
],
[
2.1571765,
0,
... | [
[
4.314353,
0,
2.64177929592089e-16
],
[
-2.64177929592089e-16,
4.314353,
2.64177929592089e-16
],
[
0,
0,
10.378788
]
] | [
58,
58,
31,
31,
31,
31,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.766234 | 0 | 0 | 129 | 129 | [
"Ce",
"Ga",
"Pd"
] |
mp-1216790 | mp-1216790 | V2MoO8 | # generated using pymatgen
data_V2MoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71979122
_cell_length_b 9.71979122
_cell_length_c 4.31341713
_cell_angle_alpha 89.74851074
_cell_angle_beta 89.74851074
_cell_angle_gamma 22.08388981
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2MoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.07970199
_cell_length_b 3.72321600
_cell_length_c 4.31341713
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.25623287
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5987539785887437,
0.45501782288599857,
3.0683278877745486
],
[
2.869277248146625,
3.864123154601889,
4.983882931770897
],
[
3.5575774427489177,
0.4428023477280393,
8.511092366331415
],
[
2.495426988491548,
0.03927758361171609,
3.068079081489821
],
... | [
[
3.654288969545384,
0,
-0.7130985147142229
],
[
0.003694566769123147,
4.313373996454628,
0.018932888392097138
],
[
0,
0,
9.71979122
]
] | [
23,
23,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.141444 | 1.4254 | 0.015052 | 8 | 8 | [
"Mo",
"O",
"V"
] |
mp-978951 | mp-978951 | SmAl | # generated using pymatgen
data_SmAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70806700
_cell_length_b 5.93882200
_cell_length_c 11.68770600
_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_SmAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70806700
_cell_length_b 5.93882200
_cell_length_c 11.68770600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.42701675,
0.968277416524,
5.991737544018001
],
[
1.4270167499999997,
2.397134234436,
9.73837195479
],
[
1.4270167499999997,
4.970544583476,
0.14788454401800039
],
[
1.4270167499999997,
3.541687765564,
3.89451895479
],
[
4.28105025,
2.397134... | [
[
5.708067,
0,
3.495182990434317e-16
],
[
-3.6364796765029415e-16,
5.938822,
3.6364796765029415e-16
],
[
0,
0,
11.687706
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.404683 | 0 | 0 | 57 | 57 | [
"Al",
"Sm"
] |
mp-1079435 | mp-1079435 | ErMgPd | # generated using pymatgen
data_ErMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46961222
_cell_length_b 7.46961222
_cell_length_c 4.01234500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000193
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46961222
_cell_length_b 7.46961222
_cell_length_c 4.01234500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0061725000000012,
3.788424791048971,
-2.18724798784175
],
[
2.006172500000001,
2.680449022083302,
1.5475580848362473
],
[
2.0061725000000026,
6.468873813132272,
0.6396903388116567
],
[
6.0760713308599e-16,
1.5870346880709931,
-0.9162748687317066
],
... | [
[
4.012345,
0,
2.4568527306624433e-16
],
[
2.476652779826644e-15,
6.468873813132272,
-3.734805892096924
],
[
0,
0,
7.469612220000001
]
] | [
68,
68,
68,
12,
12,
12,
46,
46,
46
] | [
1,
1,
1
] | -0.698409 | 0 | 0 | 189 | 189 | [
"Er",
"Mg",
"Pd"
] |
mp-1223647 | mp-1223647 | InGeTe2 | # generated using pymatgen
data_InGeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53144458
_cell_length_b 7.53144458
_cell_length_c 7.53144507
_cell_angle_alpha 33.51095611
_cell_angle_beta 33.51095611
_cell_angle_gamma 33.51096021
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InGeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34244781
_cell_length_b 4.34244781
_cell_length_c 21.30571242
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0243369696333335,
1.851710579302366,
5.0175977448030675
],
[
0,
0,
0
],
[
1.5396294645009376,
0.9426688217112489,
2.4175876174531465
],
[
4.50904447476573,
2.7607523368934848,
7.6176078721529885
]
] | [
[
4.158083673102032,
0,
1.251875209803069
],
[
1.8905902661646352,
3.703421158604733,
1.251875209803069
],
[
0,
0,
7.53144507
]
] | [
49,
32,
52,
52
] | [
1,
1,
1
] | -0.403428 | 0 | 0.023876 | 166 | 166 | [
"Ge",
"In",
"Te"
] |
mp-998970 | mp-998970 | TiFe2Sb | # generated using pymatgen
data_TiFe2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27482819
_cell_length_b 4.27482819
_cell_length_c 4.27482819
_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_TiFe2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04552000
_cell_length_b 6.04552000
_cell_length_c 6.04552000
_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
],
[
3.7021098093538507,
2.6177869508913445,
6.412242284999999
],
[
1.2340366031179515,
0.872595650297114,
2.1374140950000005
],
[
2.4680732062359008,
1.745191300594229,
4.274828189999999
]
] | [
[
3.702109809353851,
0,
2.1374140949999996
],
[
1.2340366031179497,
3.49038260118846,
2.1374140949999996
],
[
0,
0,
4.27482819
]
] | [
22,
26,
26,
51
] | [
1,
1,
1
] | -0.296505 | 0 | 0.027199 | 225 | 225 | [
"Ti",
"Fe",
"Sb"
] |
mp-30685 | mp-30685 | ZrGa3 | # generated using pymatgen
data_ZrGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36373714
_cell_length_b 5.36373714
_cell_length_c 5.36373714
_cell_angle_alpha 137.10180071
_cell_angle_beta 137.10180071
_cell_angle_gamma 62.28145585
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92276400
_cell_length_b 3.92276400
_cell_length_c 9.18164199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
0.4900896572413219,
2.70549437384457,
1.247413732352677
],
[
1.5437545441733387,
1.8036629158963797,
3.9292823024553445
],
[
2.597419431105356,
0.90183145794819,
1.2474137325580128
]
] | [
[
3.6510843180373724,
0,
-1.4344548373393189
],
[
-0.563575229690695,
3.60732583179276,
-1.4344548377499904
],
[
0,
0,
5.36373714
]
] | [
40,
31,
31,
31
] | [
1,
1,
1
] | -0.481162 | 0 | 0.007844 | 139 | 139 | [
"Zr",
"Ga"
] |
mp-989605 | mp-989605 | Cs2RbInF6 | # generated using pymatgen
data_Cs2RbInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81546144
_cell_length_b 6.81546144
_cell_length_c 6.81546144
_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_Cs2RbInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63851800
_cell_length_b 9.63851800
_cell_length_c 9.63851800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9674542485177597,
1.3912002408011888,
3.4077307200000027
],
[
5.902362745553273,
4.173600722403567,
10.22319216
],
[
3.934908497035516,
2.7824004816023775,
6.815461440000001
],
[
0,
0,
0
],
[
2.8308872851137648,
4.343722252649698,
4.903... | [
[
5.902362745553272,
0,
3.407730719999999
],
[
1.967454248517757,
5.564800963204755,
3.4077307200000004
],
[
0,
0,
6.81546144
]
] | [
55,
55,
37,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.992265 | 5.5531 | 0 | 225 | 225 | [
"Cs",
"Rb",
"In",
"F"
] |
mp-1220667 | mp-1220667 | Nb3AlFe8 | # generated using pymatgen
data_Nb3AlFe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74045878
_cell_length_b 4.74299200
_cell_length_c 7.89296334
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.02952554
_cell_angle_gamma 59.98232116
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb3AlFe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74045878
_cell_length_b 4.74045878
_cell_length_c 7.89296334
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.3693842323056167,
1.3689398170869256,
3.4733669428243683
],
[
2.3693842323056167,
1.3689398170869256,
0.5381633077985286
],
[
4.739495865570552,
2.7382998986976976,
7.281150349432645
],
[
4.739718585998704,
2.7384313169201375,
4.4199115199668295
],
... | [
[
4.740458149019498,
0,
-0.002442843091097192
],
[
2.367694547897352,
4.106819451260778,
-0.0024428430910969677
],
[
0,
0,
7.89296334
]
] | [
41,
41,
41,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.172583 | 0 | 0.020072 | 156 | 156 | [
"Al",
"Fe",
"Nb"
] |
mp-568592 | mp-568592 | ZrNCl | # generated using pymatgen
data_ZrNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.89271428
_cell_length_b 9.89271428
_cell_length_c 9.89271338
_cell_angle_alpha 21.23696995
_cell_angle_beta 21.23696995
_cell_angle_gamma 21.23696737
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64583013
_cell_length_b 3.64583013
_cell_length_c 28.99854955
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.185262978176523,
2.472990719644479,
7.354222792856595
],
[
1.1268608216591391,
0.6658402037876596,
3.8821119015206436
],
[
4.585696182331935,
2.709598933483717,
5.218338429262325
],
[
0.726427617503727,
0.4292319899484216,
6.017996265114912
],
[
... | [
[
3.5833990570637777,
0,
0.671810657188619
],
[
1.7287247427718846,
3.1388309234321388,
0.671810657188619
],
[
0,
0,
9.89271338
]
] | [
40,
40,
7,
7,
17,
17
] | [
1,
1,
1
] | -2.090382 | 1.7556 | 0 | 166 | 166 | [
"Zr",
"N",
"Cl"
] |
mp-865828 | mp-865828 | YbPaRu2 | # generated using pymatgen
data_YbPaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76795173
_cell_length_b 4.76795173
_cell_length_c 4.76795173
_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_YbPaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74290200
_cell_length_b 6.74290200
_cell_length_c 6.74290200
_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
],
[
2.752778214798641,
1.9465081427867181,
4.767951729999999
],
[
4.129167322197961,
2.9197622141800768,
7.151927594999999
],
[
1.3763891073993202,
0.9732540713933584,
2.3839758649999996
]
] | [
[
4.1291673221979615,
0,
2.383975865
],
[
1.3763891073993197,
3.8930162855734354,
2.383975865
],
[
0,
0,
4.767951729999999
]
] | [
70,
91,
44,
44
] | [
1,
1,
1
] | -0.34552 | 0 | 0 | 225 | 225 | [
"Pa",
"Ru",
"Yb"
] |
mp-1224816 | mp-1224816 | GdMg3Ni8 | # generated using pymatgen
data_GdMg3Ni8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43955629
_cell_length_b 8.43955629
_cell_length_c 8.43955594
_cell_angle_alpha 33.65885519
_cell_angle_beta 33.65885519
_cell_angle_gamma 33.65884923
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdMg3Ni8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88689837
_cell_length_b 4.88689837
_cell_length_c 23.86188687
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.0029114327929235916,
0.0017835369985794954,
8.429930680128967
],
[
3.3988324916286574,
2.0821169272832782,
5.642498048640962
],
[
0.8741576960753084,
0.5355069838234934,
5.549571663722247
],
[
4.22193807763179,
2.5863495064938298,
2.9212931539802773
... | [
[
4.677597471082996,
0,
1.4148714438395837
],
[
2.1248155964954885,
4.167142520045549,
1.414871443839584
],
[
0,
0,
8.43955594
]
] | [
64,
12,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.284757 | 0 | 0.015078 | 160 | 160 | [
"Gd",
"Mg",
"Ni"
] |
mp-1104777 | mp-1104777 | Gd3SbO3 | # generated using pymatgen
data_Gd3SbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97217578
_cell_length_b 6.97217578
_cell_length_c 11.96115845
_cell_angle_alpha 62.84449727
_cell_angle_beta 62.84449727
_cell_angle_gamma 32.73880254
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd3SbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.37911200
_cell_length_b 3.92992400
_cell_length_c 11.96115845
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.40423930
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.8307647229054117,
1.3512641594610753,
6.281419069153632
],
[
4.849128150763284,
5.308293268417228,
6.167976999389207
],
[
1.5183306504504108,
0.7088965690827895,
2.583331539240743
],
[
4.161562223218286,
5.950660858795514,
9.866064529302095
],
[
... | [
[
3.8637109601547888,
0,
0.7183594191852959
],
[
1.8161819135139072,
6.659557427878303,
0.9813323743943685
],
[
0,
0,
10.749704274963175
]
] | [
64,
64,
64,
64,
64,
64,
51,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.137537 | 0.2066 | 0.004523 | 12 | 12 | [
"Gd",
"O",
"Sb"
] |
mp-19992 | mp-19992 | La6UO12 | # generated using pymatgen
data_La6UO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93098615
_cell_length_b 6.93098615
_cell_length_c 6.93098684
_cell_angle_alpha 98.68650289
_cell_angle_beta 98.68650289
_cell_angle_gamma 98.68650528
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La6UO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.51605817
_cell_length_b 10.51605817
_cell_length_c 10.02919279
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.8597679749195761,
4.6469327531379,
4.79785191079613
],
[
5.383473186625977,
2.6567703691603297,
3.4687013301337357
],
[
0.2491653421669447,
4.085428912557848,
1.368740146099875
],
[
3.7728705538733465,
2.095266528580276,
0.039589565437482065
],
[
... | [
[
6.851484216135572,
0,
-1.0467726818831942
],
[
-1.2188456873426503,
6.742199281718177,
-1.0467726818831942
],
[
0,
0,
6.93098684
]
] | [
57,
57,
57,
57,
57,
57,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.939659 | 1.9767 | 0 | 148 | 148 | [
"La",
"O",
"U"
] |
mp-677093 | mp-677093 | Cr(InS2)2 | # generated using pymatgen
data_Cr(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60074186
_cell_length_b 7.60074186
_cell_length_c 7.60074186
_cell_angle_alpha 120.90178366
_cell_angle_beta 118.62519294
_cell_angle_gamma 90.42136701
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cr(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49690600
_cell_length_b 7.75813600
_cell_length_c 10.70947400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.383204065824326,
3.141402533132759,
3.6692957436694846
],
[
1.1222998999210478,
3.1414025331327595,
1.820673574546892
],
[
7.63213362444755,
5.5539682645533865,
9.33941162689273
],
[
1.134274507201101,
0.7288368017121313,
5.599921720854704
],
[
... | [
[
6.5218083318065565,
0,
3.6972443382451856
],
[
2.2445997998420952,
6.282805066265519,
3.6413471490937837
],
[
0,
0,
7.600741860408463
]
] | [
24,
24,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.835679 | 0 | 0.029704 | 74 | 74 | [
"Cr",
"In",
"S"
] |
mp-22860 | mp-22860 | LaI | # generated using pymatgen
data_LaI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97074608
_cell_length_b 3.97074608
_cell_length_c 9.75023300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000133
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97074608
_cell_length_b 3.97074608
_cell_length_c 9.75023300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
0,
0,
4.8751165
],
[
0,
0,
0
],
[
-8.887197274362356e-16,
2.2925113335337253,
2.4375582500000004
],
[
1.9853730000881589,
1.1462556667668624,
7.31267475
]
] | [
[
3.9707460001763177,
0,
1.124820795833953e-15
],
[
-1.9853730000881606,
3.438767000300588,
2.43138073854945e-16
],
[
0,
0,
9.750233
]
] | [
57,
57,
53,
53
] | [
1,
1,
1
] | -1.265932 | 0 | 0 | 194 | 194 | [
"I",
"La"
] |
mp-9953 | mp-9953 | HfP | # generated using pymatgen
data_HfP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66545512
_cell_length_b 3.66545512
_cell_length_c 12.43336300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998417
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66545512
_cell_length_b 3.66545512
_cell_length_c 12.43336300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
1.8327279985173761,
1.0581256657245244,
7.658976474726
],
[
5.304846933198159e-16,
2.116251331449049,
1.4422949747259997
],
[
5.304846933198159e-16,
2.116251331449049,
4.774386525274
],
[
1.8327279985173761,
1.0581256657245244,
10.991068025274002
],
... | [
[
3.6654559970347522,
0,
1.0383391764408724e-15
],
[
-1.8327279985173752,
3.174376997173573,
2.244443940063139e-16
],
[
0,
0,
12.433363
]
] | [
72,
72,
72,
72,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.293614 | 0 | 0 | 194 | 194 | [
"Hf",
"P"
] |
mp-570713 | mp-570713 | TiAlPt | # generated using pymatgen
data_TiAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45033957
_cell_length_b 4.45033957
_cell_length_c 5.41230300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999362
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45033957
_cell_length_b 4.45033957
_cell_length_c 5.41230300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
2.7061515
],
[
2.225169999581276,
1.2847023330661824,
4.059227250000001
],
[
-4.107573541180662e-16,
2.5694046661323644,
1.35307575
],
[
-4.107573541180662e-16,
2.5694046661323644,
4.05922725
],
[
2.225169999581... | [
[
4.450339999162554,
0,
1.2606787186507063e-15
],
[
-2.2251699995812793,
3.8541069991985477,
2.7250470547596537e-16
],
[
0,
0,
5.412303
]
] | [
22,
22,
13,
13,
78,
78
] | [
1,
1,
1
] | -0.915318 | 0 | 0 | 194 | 194 | [
"Ti",
"Al",
"Pt"
] |
mp-622570 | mp-622570 | Ti2Cu3 | # generated using pymatgen
data_Ti2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14655300
_cell_length_b 3.14655300
_cell_length_c 13.98270800
_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_Ti2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14655300
_cell_length_b 3.14655300
_cell_length_c 13.98270800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5732765,
0,
6.145791681824
],
[
1.5732765,
0,
11.948559570992
],
[
-9.633540149493754e-17,
1.5732765,
7.836916318176
],
[
-9.633540149493754e-17,
1.5732765,
2.0341484290080003
],
[
1.5732765,
0,
0.6269986094280001
],
[
1.5732765... | [
[
3.146553,
0,
1.926708029898751e-16
],
[
-1.926708029898751e-16,
3.146553,
1.926708029898751e-16
],
[
0,
0,
13.982708
]
] | [
22,
22,
22,
22,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.120333 | 0 | 0.000396 | 129 | 129 | [
"Ti",
"Cu"
] |
mp-13870 | mp-13870 | TaSe2 | # generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.75292825
_cell_length_b 13.75292825
_cell_length_c 13.75292823
_cell_angle_alpha 14.59325437
_cell_angle_beta 14.59325437
_cell_angle_gamma 14.59325089
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49341441
_cell_length_b 3.49341441
_cell_length_c 40.81268775
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.73935347719981,
2.766174488108556,
4.245061271475559
],
[
0.4297069647581216,
0.2508030787310624,
10.396973705593425
],
[
3.226428487514773,
1.883139591255639,
2.307876980090201
],
[
2.364295515287224,
1.3799464353524238,
9.041021392621971
],
[
... | [
[
3.4651248788351863,
0,
0.4436853881353471
],
[
1.7041578422797528,
3.017107302453624,
0.44368538813534714
],
[
0,
0,
13.75292823
]
] | [
73,
73,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.118278 | 0 | 0.01486 | 160 | 160 | [
"Se",
"Ta"
] |
mp-762507 | mp-762507 | Li2CrNiO4 | # generated using pymatgen
data_Li2CrNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84814813
_cell_length_b 5.84814813
_cell_length_c 5.84814813
_cell_angle_alpha 120.21645757
_cell_angle_beta 119.99762575
_cell_angle_gamma 89.81480300
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2CrNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82900400
_cell_length_b 5.84835800
_cell_length_c 8.28388600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.894051397179492,
2.388836757551258,
10.215041493757582
],
[
4.207759977150484,
4.777673515102516,
10.224492954711735
],
[
3.367270458109992,
2.388836757551258,
2.914412729982697
],
[
3.367270458109992,
2.388836757551258,
5.838486794613004
],
[
... | [
[
5.053561878139,
0,
2.9049612690285436
],
[
1.6809790380809848,
4.777673515102516,
2.9238641909368503
],
[
0,
0,
5.848148129260614
]
] | [
3,
3,
3,
3,
24,
24,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.958334 | 0 | 0.038423 | 74 | 74 | [
"Cr",
"Li",
"Ni",
"O"
] |
mp-1303174 | mp-1303174 | Co2NiO4 | # generated using pymatgen
data_Co2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88844331
_cell_length_b 5.90909921
_cell_length_c 8.26665017
_cell_angle_alpha 44.85417754
_cell_angle_beta 45.37483367
_cell_angle_gamma 60.47912445
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83071297
_cell_length_b 5.87982617
_cell_length_c 5.88408328
_cell_angle_alpha 60.30554031
_cell_angle_beta 60.94981066
_cell_angle_gamma 60.37345733
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.551647822403934,
1.8052588778360816,
4.360627256378394
],
[
5.100187725990678,
1.8052636918084066,
5.7761277259698085
],
[
2.551610314842213,
1.8051818542788787,
7.3026931236488
],
[
3.405175285749316,
4.212245040431793,
5.816885929898014
],
[
... | [
[
5.097178336589592,
0,
2.8312517976163916
],
[
1.7070753154041152,
4.81397232519142,
2.9127169627114085
],
[
0,
0,
5.884083280325524
]
] | [
27,
27,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.177802 | 0 | 0.057835 | 2 | 2 | [
"Co",
"Ni",
"O"
] |
mp-1188448 | mp-1188448 | Li2MgIr | # generated using pymatgen
data_Li2MgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21490900
_cell_length_b 6.21490900
_cell_length_c 6.21490900
_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_Li2MgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21490900
_cell_length_b 6.21490900
_cell_length_c 6.21490900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1074545,
3.1074545,
3.1074545000000002
],
[
3.1074545,
3.1074545,
3.805534206921039e-16
],
[
3.1074545,
0,
3.1074545
],
[
-1.9027671034605194e-16,
3.1074545,
3.1074545
],
[
4.527971390494,
4.527971390494,
1.6869376095060005
],
[
... | [
[
6.214909,
0,
3.805534206921039e-16
],
[
-3.805534206921039e-16,
6.214909,
3.805534206921039e-16
],
[
0,
0,
6.214909
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
12,
12,
12,
12,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.169903 | 0 | 0.074011 | 215 | 215 | [
"Ir",
"Li",
"Mg"
] |
mp-644 | mp-644 | K5Te3 | # generated using pymatgen
data_K5Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32944114
_cell_length_b 10.32944114
_cell_length_c 10.32944114
_cell_angle_alpha 95.69459711
_cell_angle_beta 95.69459711
_cell_angle_gamma 143.27819660
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K5Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.86435800
_cell_length_b 13.86435800
_cell_length_c 6.50757800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.088142467484901,
4.901790780289844,
6.18966884326765
],
[
6.1762849343586375,
4.9017907802898435,
7.214617116332453
],
[
4.035837803552525,
1.2803869661379494,
8.499008033126982
],
[
2.6848187085052695,
3.008542716473816,
2.2401522595825085
],
[
... | [
[
6.176284933747475,
0,
2.0498965461296086
],
[
3.0881424680960627,
9.803581560579689,
1.024948273470494
],
[
0,
0,
10.32944114
]
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.123495 | 1.0612 | 0.012479 | 87 | 87 | [
"K",
"Te"
] |
mp-1018057 | mp-1018057 | HfBe | # generated using pymatgen
data_HfBe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28641277
_cell_length_b 5.28641277
_cell_length_c 3.73880600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.18624961
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfBe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33850600
_cell_length_b 10.03190000
_cell_length_c 3.73880600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
2.6932022311625388,
2.8041044999999998,
2.8064094284008365
],
[
0.4744995534176149,
0.9347015,
1.4258270227898102
],
[
1.7792062290469193,
2.8041044999999998,
0.05993645671537206
],
[
1.388495555533234,
0.9347015,
4.172299994475275
]
] | [
[
3.1677017845801525,
0,
-1.054176318809353
],
[
6.012458611346905e-16,
3.738806,
2.2893584002664593e-16
],
[
0,
0,
5.28641277
]
] | [
72,
72,
4,
4
] | [
1,
1,
1
] | -0.078553 | 0 | 0.05907 | 63 | 63 | [
"Hf",
"Be"
] |
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