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-1112481 | mp-1112481 | K2LaAgCl6 | # generated using pymatgen
data_K2LaAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76761466
_cell_length_b 7.76761466
_cell_length_c 7.76761466
_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_K2LaAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98506600
_cell_length_b 10.98506600
_cell_length_c 10.98506600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.2423172074561415,
1.5855577029635206,
3.8838073300000002
],
[
6.726951622368423,
4.75667310889056,
11.651421989999998
],
[
0,
0,
0
],
[
4.484634414912282,
3.17111540592704,
7.767614659999999
],
[
3.369162327622319,
4.74863116022113,
5.8... | [
[
6.726951622368425,
0,
3.883807329999999
],
[
2.2423172074561397,
6.34223081185408,
3.8838073300000002
],
[
0,
0,
7.767614659999998
]
] | [
19,
19,
57,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.148163 | 3.4783 | 0.079097 | 225 | 225 | [
"Ag",
"Cl",
"K",
"La"
] |
mp-1218952 | mp-1218952 | SnPbS2 | # generated using pymatgen
data_SnPbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26829140
_cell_length_b 7.26829140
_cell_length_c 7.26829132
_cell_angle_alpha 33.52868474
_cell_angle_beta 33.52868474
_cell_angle_gamma 33.52869123
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SnPbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19287360
_cell_length_b 4.19287360
_cell_length_c 20.55996040
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9199263983989985,
1.7878978242714174,
4.843520989909097
],
[
0,
0,
0
],
[
1.4436583301908394,
0.8839652906849772,
2.4758865512086556
],
[
4.396194466607159,
2.6918303578578584,
7.211155428609537
]
] | [
[
4.014672701520597,
0,
1.2093753299090948
],
[
1.8251800952773998,
3.575795648542835,
1.2093753299090948
],
[
0,
0,
7.26829132
]
] | [
50,
82,
16,
16
] | [
1,
1,
1
] | -0.711363 | 0.1291 | 0.025488 | 166 | 166 | [
"Pb",
"S",
"Sn"
] |
mp-8857 | mp-8857 | Cs2As2Pd | # generated using pymatgen
data_Cs2As2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46288839
_cell_length_b 8.46288839
_cell_length_c 6.47876100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 129.72240491
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2As2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19028200
_cell_length_b 15.32259000
_cell_length_c 6.47876100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.859070750000002,
1.3525720501136012,
2.882349672591716
],
[
1.619690250000002,
5.156656124625686,
2.5260168525965545
],
[
4.8590707500000025,
3.8011484126052775,
-0.3625887559619115
],
[
1.6196902500000012,
2.708079762134009,
5.770955281150184
],
[... | [
[
6.478761,
0,
3.967096960545353e-16
],
[
2.492102724398023e-15,
6.5092281747392855,
-3.0545218648117296
],
[
0,
0,
8.462888390000002
]
] | [
55,
55,
55,
55,
33,
33,
33,
33,
46,
46
] | [
1,
1,
1
] | -0.51256 | 0.9979 | 0 | 63 | 63 | [
"As",
"Cs",
"Pd"
] |
mp-13932 | mp-13932 | Ba2DyReO6 | # generated using pymatgen
data_Ba2DyReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99214873
_cell_length_b 5.99214873
_cell_length_c 5.99214873
_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_Ba2DyReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47417800
_cell_length_b 8.47417800
_cell_length_c 8.47417800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7297843411448868,
1.2231422376138532,
2.996074365000001
],
[
5.189353023434661,
3.669426712841561,
8.988223095
],
[
3.4595686822897727,
2.4462844752277078,
5.99214873
],
[
0,
0,
0
],
[
5.292745693073573,
3.7425363706682164,
5.9921487300... | [
[
5.189353023434661,
0,
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],
[
1.729784341144887,
4.892568950455415,
2.996074365
],
[
0,
0,
5.992148729999999
]
] | [
56,
56,
66,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.043168 | 0 | 0 | 225 | 225 | [
"Ba",
"Dy",
"O",
"Re"
] |
mp-1214412 | mp-1214412 | Ba4Rh | # generated using pymatgen
data_Ba4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31141827
_cell_length_b 9.31141827
_cell_length_c 9.31141827
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Ba4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.16833400
_cell_length_b 13.16833400
_cell_length_c 13.16833400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.039711488981924,
2.8595886294609647,
9.311418269999999
],
[
4.044060958666821,
2.8595886294609647,
11.618308179265094
],
[
4.044060958666821,
2.8595886294609647,
7.004528360734905
],
[
9.395813653137427,
6.643837846842738,
11.660237495734904
],
[
... | [
[
8.06392476708255,
0,
4.6557091349999995
],
[
2.6879749223608482,
7.602741181042962,
4.655709135
],
[
0,
0,
9.311418269999999
]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
45,
45
] | [
1,
1,
1
] | 0.0436 | 0 | 0.070865 | 227 | 227 | [
"Ba",
"Rh"
] |
mp-1223292 | mp-1223292 | La2(CuNi)5 | # generated using pymatgen
data_La2(CuNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96150500
_cell_length_b 5.10667000
_cell_length_c 8.81185500
_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_La2(CuNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96150500
_cell_length_b 5.10667000
_cell_length_c 8.81185500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.5634667674504537e-16,
2.553335,
1.5634667674504537e-16
],
[
0,
0,
4.4059275
],
[
-1.5634667674504537e-16,
2.553335,
2.9194292444850003
],
[
0,
0,
7.3369355219550005
],
[
0,
0,
1.474919478045
],
[
-1.5634667674504537e-16,
2.... | [
[
3.961505,
0,
2.4257222090281177e-16
],
[
-3.1269335349009074e-16,
5.10667,
3.1269335349009074e-16
],
[
0,
0,
8.811855
]
] | [
57,
57,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.247071 | 0 | 0.0002 | 47 | 47 | [
"Cu",
"La",
"Ni"
] |
mp-1224814 | mp-1224814 | Ga2CuAgS4 | # generated using pymatgen
data_Ga2CuAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60456276
_cell_length_b 6.60456276
_cell_length_c 6.60456276
_cell_angle_alpha 130.14516130
_cell_angle_beta 130.14516130
_cell_angle_gamma 73.17480708
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ga2CuAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56724800
_cell_length_b 5.56724800
_cell_length_c 10.60624799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.513827397129406,
1.2323567815141716,
0.9558542675833865
],
[
1.9790381462025846,
2.4647135630283428,
-2.3464271124498275
],
[
0,
0,
0
],
[
0.44424889527576317,
3.697070344542514,
0.9558542675169583
],
[
3.112935576844853,
0.7485433679459598... | [
[
5.048616648056227,
0,
-2.3464271123833993
],
[
-1.0905403556510582,
4.9294271260566855,
-2.3464271125162557
],
[
0,
0,
6.60456276
]
] | [
31,
31,
29,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.781462 | 0.7177 | 0.013073 | 82 | 82 | [
"Ag",
"Cu",
"Ga",
"S"
] |
mp-1225143 | mp-1225143 | Gd(SiNi5)2 | # generated using pymatgen
data_Gd(SiNi5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18273982
_cell_length_b 6.18273982
_cell_length_c 6.18273982
_cell_angle_alpha 134.93391255
_cell_angle_beta 100.03692926
_cell_angle_gamma 96.85900024
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Gd(SiNi5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73865200
_cell_length_b 7.94532400
_cell_length_c 8.20500400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
4.865051810123385,
4.296481262601892,
6.822077835821658
],
[
1.6299361085100657,
1.411307964225289,
2.2541358929092192
],
[
3.572055038628669,
2.0337595027784734,
3.755823482762715
],
[
2.922932880004781,
3.6740297240487085,
... | [
[
4.3768970344451095,
0,
1.8159281648215562
],
[
2.118090884188341,
5.707789226827181,
1.0775457439234108
],
[
0,
0,
6.182739819985911
]
] | [
64,
14,
14,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.388019 | 0 | 0.019556 | 71 | 71 | [
"Gd",
"Ni",
"Si"
] |
mp-864662 | mp-864662 | HoCl3 | # generated using pymatgen
data_HoCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92195021
_cell_length_b 9.92195021
_cell_length_c 3.58653300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000141
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92195021
_cell_length_b 9.92195021
_cell_length_c 3.58653300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8966332500000023,
5.728440543239336,
1.4097200918295285e-7
],
[
2.6898997500000013,
2.8642202716196694,
4.960975175486005
],
[
2.689899750000003,
6.709390158744727,
-1.699054432748481
],
[
2.6898997500000017,
3.7665413122285556,
9.269135073522077e-8
... | [
[
3.586533,
0,
2.196118079243177e-16
],
[
3.289759223626532e-15,
8.592660814859004,
-4.960974893541985
],
[
0,
0,
9.92195021
]
] | [
67,
67,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.672608 | 3.7396 | 0 | 194 | 194 | [
"Ho",
"Cl"
] |
mp-1215684 | mp-1215684 | Zn3CdGa2(AgS4)2 | # generated using pymatgen
data_Zn3CdGa2(AgS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47597746
_cell_length_b 6.77137928
_cell_length_c 8.00445577
_cell_angle_alpha 90.20406418
_cell_angle_beta 89.97672515
_cell_angle_gamma 89.92567523
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Zn3CdGa2(AgS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47597746
_cell_length_b 6.77137928
_cell_length_c 8.00445577
_cell_angle_alpha 90.20406418
_cell_angle_beta 90.02327485
_cell_angle_gamma 90.07432477
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
0.019812920559407598,
1.1242304806317227,
6.007261619232539
],
[
3.253335520400252,
5.604196991279281,
1.990012798948286
],
[
3.260542833971838,
5.638757862777729,
5.980826214057578
],
[
0.0051015736725008014,
1.140786384004314,
1.9846374660891737
],
... | [
[
6.475976925677031,
0,
0.00263068940016882
],
[
0.008793709205910388,
6.771330622736663,
-0.02411683811014855
],
[
0,
0,
8.00445577
]
] | [
30,
30,
30,
48,
31,
31,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.880335 | 1.3837 | 0.009107 | 1 | 1 | [
"Ag",
"Cd",
"Ga",
"S",
"Zn"
] |
mp-1208319 | mp-1208319 | TbTiClO3 | # generated using pymatgen
data_TbTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30458073
_cell_length_b 5.30458073
_cell_length_c 9.98277302
_cell_angle_alpha 74.46684544
_cell_angle_beta 74.46684544
_cell_angle_gamma 43.54657027
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85229201
_cell_length_b 3.93530800
_cell_length_c 9.98277302
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.76030398
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4840715095159465,
1.144323670739264,
2.5985520134122235
],
[
4.0992334767652565,
3.6725629528764365,
9.549303725106164
],
[
4.791702984931215,
3.890035750159437,
6.109041014953881
],
[
0.7916020013499878,
0.926850873456262,
6.0388147235645055
],
[
... | [
[
3.8579315011023336,
0,
0.7765395128757584
],
[
1.7253734851788696,
4.816886623615701,
1.3997379443885847
],
[
0,
0,
9.971578281254043
]
] | [
65,
65,
22,
22,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.537047 | 3.1847 | 0 | 12 | 12 | [
"Cl",
"O",
"Tb",
"Ti"
] |
mp-1093999 | mp-1093999 | Zn2Ag | # generated using pymatgen
data_Zn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11543778
_cell_length_b 5.11543778
_cell_length_c 8.35932400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999709
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11543778
_cell_length_b 5.11543778
_cell_length_c 8.35932400
_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,
4.179662
],
[
3.809727569662246,
0.753852227115783,
2.0898310000000015
],
[
-1.0907323382716344e-16,
1.507704454231565,
6.269493000000001
],
[
1.252008567161917,
3.676246776890792,
6.2694930000000015
],
[
1.3057... | [
[
5.11543800500066,
0,
1.4490856497919009e-15
],
[
-2.5577190025003285,
4.430099004006575,
3.132302251757221e-16
],
[
0,
0,
8.359324
]
] | [
30,
30,
30,
30,
30,
30,
30,
30,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.043631 | 0 | 0.014102 | 194 | 194 | [
"Ag",
"Zn"
] |
mp-14292 | mp-14292 | Ba2NdSbO6 | # generated using pymatgen
data_Ba2NdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13727815
_cell_length_b 6.13727815
_cell_length_c 6.13727815
_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_Ba2NdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67942200
_cell_length_b 8.67942200
_cell_length_c 8.67942200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.3150387879911625,
3.75829996925808,
9.205917224999999
],
[
1.7716795959970537,
1.252766656419359,
3.068639075
],
[
3.5433591919941083,
2.5055333128387196,
6.13727815
],
[
0,
0,
0
],
[
5.439956372945723,
3.846630040668896,
6.137278149999... | [
[
5.315038787991163,
0,
3.068639074999999
],
[
1.7716795959970533,
5.01106662567744,
3.0686390749999988
],
[
0,
0,
6.13727815
]
] | [
56,
56,
60,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.008943 | 3.6674 | 0.004494 | 225 | 225 | [
"Ba",
"Nd",
"O",
"Sb"
] |
mp-505331 | mp-505331 | CeMnSi | # generated using pymatgen
data_CeMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11181900
_cell_length_b 4.11181900
_cell_length_c 6.59829200
_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_CeMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11181900
_cell_length_b 4.11181900
_cell_length_c 6.59829200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0559095,
0,
4.550004009316
],
[
-1.2588814942558176e-16,
2.0559095,
2.048287990684
],
[
0,
0,
0
],
[
2.0559095,
2.0559095,
2.517762988511635e-16
],
[
2.0559095,
0,
1.219905421544
],
[
-1.2588814942558176e-16,
2.0559095,
... | [
[
4.111819,
0,
2.517762988511635e-16
],
[
-2.517762988511635e-16,
4.111819,
2.517762988511635e-16
],
[
0,
0,
6.598292
]
] | [
58,
58,
25,
25,
14,
14
] | [
1,
1,
1
] | -0.483792 | 0 | 0 | 129 | 129 | [
"Ce",
"Mn",
"Si"
] |
mp-13630 | mp-13630 | Rb3NaBe2F8 | # generated using pymatgen
data_Rb3NaBe2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84364746
_cell_length_b 5.84364746
_cell_length_c 7.59933600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999393
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Rb3NaBe2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84364746
_cell_length_b 5.84364746
_cell_length_c 7.59933600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.921823998071531,
1.6869156654497428,
6.224669312952002
],
[
0,
0,
3.799668
],
[
-3.642881550541104e-16,
3.3738313308994865,
1.3746666870479998
],
[
0,
0,
0
],
[
2.921823998071531,
1.6869156654497428,
1.9632732569280014
],
[
-3.6... | [
[
5.843647996143062,
0,
1.6553707513155594e-15
],
[
-2.9218239980715315,
5.060746996349229,
3.57820207861728e-16
],
[
0,
0,
7.599336
]
] | [
37,
37,
37,
11,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.302199 | 6.6257 | 0 | 164 | 164 | [
"Be",
"F",
"Na",
"Rb"
] |
mp-31181 | mp-31181 | Er3Al2 | # generated using pymatgen
data_Er3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15944400
_cell_length_b 8.15944400
_cell_length_c 7.53665400
_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_Er3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15944400
_cell_length_b 8.15944400
_cell_length_c 7.53665400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8841634999999999,
4.079722,
3.651826644028156e-16
],
[
5.652490500000001,
4.079722,
5.95926144337343e-16
],
[
1.8841635,
1.0364483899807061e-32,
4.079722
],
[
5.652490500000001,
1.0364483899807061e-32,
4.079722
],
[
-7.539993170053376e-17,
... | [
[
7.536654,
0,
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],
[
-4.996218488711038e-16,
8.159444,
4.996218488711038e-16
],
[
0,
0,
8.159444
]
] | [
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68,
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68,
68,
68,
68,
68,
68,
68,
68,
68,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.326449 | 0 | 0.014206 | 136 | 136 | [
"Al",
"Er"
] |
mp-752921 | mp-752921 | LiMn4O8 | # generated using pymatgen
data_LiMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86298827
_cell_length_b 5.86298827
_cell_length_c 5.83028126
_cell_angle_alpha 62.42887796
_cell_angle_beta 62.42887796
_cell_angle_gamma 59.90654011
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15977199
_cell_length_b 5.85470400
_cell_length_c 5.83028126
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.28974050
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.8209160836351337,
2.4188137885819865,
-2.81087870317142
],
[
4.405004525492511,
2.4188137885819865,
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],
[
1.0952759783366609e-16,
0,
2.931494135
],
[
4.405004525492511,
2.4188137885819865,
-4.160149549716... | [
[
5.168176883714755,
0,
-2.698541693089737
],
[
-1.5263447164444874,
4.837627577163974,
-2.9232157132531036
],
[
0,
0,
5.86298827
]
] | [
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.914261 | 0.5198 | 0.036202 | 12 | 12 | [
"Li",
"Mn",
"O"
] |
mp-753413 | mp-753413 | Ba2B2O5 | # generated using pymatgen
data_Ba2B2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22529100
_cell_length_b 6.76494913
_cell_length_c 11.07208789
_cell_angle_alpha 106.33148495
_cell_angle_beta 90.80447411
_cell_angle_gamma 90.11711642
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2B2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22529100
_cell_length_b 6.76494913
_cell_length_c 11.07208789
_cell_angle_alpha 106.33148495
_cell_angle_beta 90.80447411
_cell_angle_gamma 90.11711642
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.998435140640256,
5.039561874704516,
5.21597068290939
],
[
0.8874964946804406,
2.0948657792526686,
0.28297230523486044
],
[
3.2968377458546843,
4.396997270081427,
8.827527650050698
],
[
3.1858990998948693,
1.4523011746295797,
3.8945292723761678
],
[... | [
[
4.224874515950694,
0,
-0.05932418690038086
],
[
-0.04054027541556902,
6.491863049334095,
-1.9022637478140625
],
[
0,
0,
11.07208789
]
] | [
56,
56,
56,
56,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.13607 | 4.0678 | 0.005498 | 2 | 2 | [
"B",
"Ba",
"O"
] |
mp-560311 | mp-560311 | Na3FeF6 | # generated using pymatgen
data_Na3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81611500
_cell_length_b 5.57056600
_cell_length_c 9.77963778
_cell_angle_alpha 55.67611529
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57056600
_cell_length_b 5.81611500
_cell_length_c 9.77963778
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.32388471
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.878191842362164,
5.478076580085,
6.1233584840099935
],
[
5.4774554662676485,
2.5700190800850002,
6.04995651806549
],
[
2.6922396967243762,
0.338038419915,
1.9921848507069966
],
[
0.09297607281889333,
3.2460959199149997,
2.0655868166514995
],
[
... | [
[
5.570431539086542,
0,
0.0387043757983847
],
[
-3.5613433091114543e-16,
5.816115,
3.5613433091114543e-16
],
[
0,
0,
8.076838958918604
]
] | [
11,
11,
11,
11,
11,
11,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.899419 | 3.1439 | 0 | 14 | 14 | [
"F",
"Fe",
"Na"
] |
mp-1186751 | mp-1186751 | PrHoTl2 | # generated using pymatgen
data_PrHoTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46210714
_cell_length_b 5.46210714
_cell_length_c 5.46210714
_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_PrHoTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72458600
_cell_length_b 7.72458600
_cell_length_c 7.72458600
_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
],
[
3.153549027621578,
2.229895902235459,
5.4621071400000005
],
[
1.5767745138107883,
1.1149479511177292,
2.7310535699999994
],
[
4.730323541432366,
3.3448438533531895,
8.19316071
]
] | [
[
4.730323541432366,
0,
2.7310535700000007
],
[
1.5767745138107885,
4.45979180447092,
2.7310535700000003
],
[
0,
0,
5.46210714
]
] | [
59,
67,
81,
81
] | [
1,
1,
1
] | -0.357605 | 0 | 0 | 225 | 225 | [
"Ho",
"Pr",
"Tl"
] |
mp-1219570 | mp-1219570 | RbSbWO6 | # generated using pymatgen
data_RbSbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38701733
_cell_length_b 7.38701733
_cell_length_c 7.38701733
_cell_angle_alpha 120.74654391
_cell_angle_beta 119.73566413
_cell_angle_gamma 89.58514609
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbSbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30350600
_cell_length_b 7.41651200
_cell_length_c 10.48457200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.495770110809933,
2.379243540629058,
7.04533728146588
],
[
2.118712513368797,
4.100234061135993,
7.354965189640679
],
[
3.1767378257200476,
0.006860081973199615,
9.188033795029146
],
[
0.002398891355216857,
0.006860081973199585,
7.382799100616907
],
... | [
[
6.348677868729664,
0,
3.6104693888244785
],
[
2.117291575654772,
6.054794327625405,
3.6639551126531127
],
[
0,
0,
7.387017330109285
]
] | [
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37,
51,
51,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.163122 | 2.7737 | 0.001081 | 46 | 46 | [
"O",
"Rb",
"Sb",
"W"
] |
mp-10454 | mp-10454 | SmTiGe | # generated using pymatgen
data_SmTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42802437
_cell_length_b 8.42802437
_cell_length_c 8.42802437
_cell_angle_alpha 151.81943330
_cell_angle_beta 151.81943330
_cell_angle_gamma 40.27704863
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10361400
_cell_length_b 4.10361400
_cell_length_c 15.82552000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5131923317626366,
2.6768467907307416,
1.584599984177444
],
[
1.216199394700272,
1.2953960607976156,
4.8453703781481705
],
[
1.73931679615507,
3.9722428515283568,
6.929483864294623
],
[
-0.12537906707638433,
1.986121425764178,
7.928510868131816
],
[... | [
[
3.9801498606156773,
0,
-0.9990270039380186
],
[
-0.2507581341527687,
3.9722428515283568,
-0.9990270037363669
],
[
0,
0,
8.42802437
]
] | [
62,
62,
22,
22,
32,
32
] | [
1,
1,
1
] | -0.62001 | 0 | 0.032053 | 139 | 139 | [
"Ge",
"Sm",
"Ti"
] |
mp-646007 | mp-646007 | Cs2Tb6Te7N2 | # generated using pymatgen
data_Cs2Tb6Te7N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.32612614
_cell_length_b 12.32612614
_cell_length_c 11.53593221
_cell_angle_alpha 76.49964391
_cell_angle_beta 76.49964391
_cell_angle_gamma 19.72816088
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Cs2Tb6Te7N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 24.28781600
_cell_length_b 4.22321400
_cell_length_c 11.53593221
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.70685144
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
3.7372231568910506,
3.3678118904014496,
9.166743603373165
],
[
-0.05961994770570329,
7.80037142001534,
-0.3428759044753893
],
[
3.1868135379903295,
6.8488745375525255,
6.001323250371289
],
[
0.5015407157951441,
4.359151072740058,
2.884373991878648
],
... | [
[
4.160781877824468,
0,
-0.7234850706417483
],
[
-0.46827806562639535,
11.20739799600481,
-2.6930796063458815
],
[
0,
0,
12.32612614
]
] | [
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55,
65,
65,
65,
65,
65,
65,
52,
52,
52,
52,
52,
52,
52,
7,
7
] | [
1,
1,
1
] | -1.686815 | 0.7558 | 0 | 8 | 8 | [
"Cs",
"N",
"Tb",
"Te"
] |
mp-574159 | mp-574159 | CeAs2Pd3 | # generated using pymatgen
data_CeAs2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65265041
_cell_length_b 8.65265041
_cell_length_c 10.09712486
_cell_angle_alpha 72.70370087
_cell_angle_beta 72.70370087
_cell_angle_gamma 27.72759837
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeAs2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.80116400
_cell_length_b 4.14660400
_cell_length_c 10.09712486
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.83244394
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.0733020000236855,
5.506868234310062,
1.2364210843246077
],
[
6.479733790676865e-16,
2.490117372092999,
6.288156566127379
],
[
0,
0,
0
],
[
6.11200019754214e-16,
3.1807530430331803,
0.2807375842307959
],
[
7.333005093522827e-16,
5.8119372412... | [
[
4.146604000047371,
0,
2.539062657994812e-16
],
[
-2.073302000023685,
7.996985606403058,
-2.572547209548011
],
[
0,
0,
10.09712486
]
] | [
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58,
58,
33,
33,
33,
33,
33,
33,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.80562 | 0 | 0 | 12 | 12 | [
"As",
"Ce",
"Pd"
] |
mp-1224022 | mp-1224022 | HoAlFe | # generated using pymatgen
data_HoAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30285588
_cell_length_b 5.37508103
_cell_length_c 8.68733400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.44262989
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37508103
_cell_length_b 9.14357584
_cell_length_c 8.68733400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.66960049800421,
1.5472463655308757,
3.8713279630860002
],
[
0.03372376043252475,
3.098135098945721,
4.986321219984
],
[
0.03372376043252475,
3.098135098945721,
8.044679780015999
],
[
2.66960049800421,
1.5472463655308757,
0.4723390369139985
],
[
... | [
[
5.30285588,
0,
3.2470627398908607e-16
],
[
-2.5794347548784624,
4.634055832023132,
-8.528806560300525e-16
],
[
0,
0,
8.687334
]
] | [
67,
67,
67,
67,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.307521 | 0 | 0.001632 | 38 | 38 | [
"Al",
"Fe",
"Ho"
] |
mp-1214698 | mp-1214698 | Ba2CaBiO6 | # generated using pymatgen
data_Ba2CaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20385367
_cell_length_b 6.20385367
_cell_length_c 6.20385367
_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_Ba2CaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77357400
_cell_length_b 8.77357400
_cell_length_c 8.77357400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.372694879581322,
3.7990689825981936,
9.305780505
],
[
1.790898293193774,
1.2663563275327319,
3.101926835000001
],
[
3.581796586387549,
2.5327126550654624,
6.20385367
],
[
0,
0,
0
],
[
2.654358414477633,
3.844308296042973,
4.597483635373... | [
[
5.3726948795813225,
0,
3.1019268349999995
],
[
1.7908982931937727,
5.065425310130925,
3.1019268350000004
],
[
0,
0,
6.203853669999999
]
] | [
56,
56,
20,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.442519 | 0 | 0.027547 | 225 | 225 | [
"Ba",
"Bi",
"Ca",
"O"
] |
mp-1220894 | mp-1220894 | NaSr2NdTi4O12 | # generated using pymatgen
data_NaSr2NdTi4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51865000
_cell_length_b 5.51865000
_cell_length_c 7.87539700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_NaSr2NdTi4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51865000
_cell_length_b 5.51865000
_cell_length_c 7.87539700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.759325,
2.759325,
3.3791985290572704e-16
],
[
0,
0,
3.9376985
],
[
2.759325,
2.759325,
3.9376985000000007
],
[
0,
0,
0
],
[
2.759325,
0,
5.936521510982001
],
[
-1.6895992645286352e-16,
2.759325,
1.9388754890180002
],
... | [
[
5.51865,
0,
3.3791985290572704e-16
],
[
-3.3791985290572704e-16,
5.51865,
3.3791985290572704e-16
],
[
0,
0,
7.875397
]
] | [
11,
38,
38,
60,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.470299 | 1.9236 | 0.019985 | 111 | 111 | [
"Na",
"Nd",
"O",
"Sr",
"Ti"
] |
mp-1821 | mp-1821 | WSe2 | # generated using pymatgen
data_WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32706901
_cell_length_b 3.32706901
_cell_length_c 15.06895100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998037
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32706901
_cell_length_b 3.32706901
_cell_length_c 15.06895100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.891828107859833e-17,
1.9208839985557837,
3.7672377500000005
],
[
1.6635349985828842,
0.9604419992778916,
11.30171325
],
[
1.6635349985828842,
0.9604419992778916,
2.0860099558810004
],
[
9.891828107859833e-17,
1.9208839985557837,
9.620485455881001
],
... | [
[
3.3270699971657676,
0,
9.424822242070105e-16
],
[
-1.6635349985828838,
2.881325997833675,
2.0372422068194268e-16
],
[
0,
0,
15.068951
]
] | [
74,
74,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.872213 | 1.5109 | 0 | 194 | 194 | [
"W",
"Se"
] |
mp-762304 | mp-762304 | BiOF | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87230600
_cell_length_b 5.83032800
_cell_length_c 6.07976209
_cell_angle_alpha 83.67196789
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83032800
_cell_length_b 5.87230600
_cell_length_c 6.07976209
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.32803211
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | [
[
4.390207767245198,
3.2030140738640003,
1.3867790940855538
],
[
4.390207767245198,
5.605444926136,
4.426660139085554
],
[
1.4045969112048218,
0.266861073864,
1.0104797242542125
],
[
1.4045969112048216,
2.6692919261360006,
4.050360769254213
],
[
5.... | [
[
5.79480467845002,
0,
-0.6426222266602339
],
[
-3.5957503732568987e-16,
5.872306,
3.5957503732568987e-16
],
[
0,
0,
6.07976209
]
] | [
83,
83,
83,
83,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.208492 | 3.2017 | 0.007463 | 14 | 14 | [
"Bi",
"F",
"O"
] |
mp-12763 | mp-12763 | TbB6 | # generated using pymatgen
data_TbB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09975000
_cell_length_b 4.09975000
_cell_length_c 4.09975000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09975000
_cell_length_b 4.09975000
_cell_length_c 4.09975000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
0,
0,
0
],
[
3.28392844825,
2.049875,
2.0498750000000006
],
[
0.8158215517499999,
2.049875,
2.049875
],
[
2.049875,
2.049875,
3.2839284482500006
],
[
2.049875,
2.049875,
0.8158215517500003
],
[
2.049875,
0.81582155175,
2.0... | [
[
4.09975,
0,
2.510372857402181e-16
],
[
-2.510372857402181e-16,
4.09975,
2.510372857402181e-16
],
[
0,
0,
4.09975
]
] | [
65,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.416076 | 0 | 0.020185 | 221 | 221 | [
"Tb",
"B"
] |
mp-1079940 | mp-1079940 | Sr3CaO4 | # generated using pymatgen
data_Sr3CaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12864500
_cell_length_b 5.12864500
_cell_length_c 5.12864500
_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_Sr3CaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12864500
_cell_length_b 5.12864500
_cell_length_c 5.12864500
_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,
2.5643225
],
[
-1.5701946708032692e-16,
2.5643225,
1.5701946708032692e-16
],
[
2.5643225,
0,
1.5701946708032692e-16
],
[
2.5643225,
2.5643225,
2.5643225000000003
],
[
0,
0,
0
],
[
2.5643225,
2.5643225,
3.140389341606... | [
[
5.128645,
0,
3.1403893416065384e-16
],
[
-3.1403893416065384e-16,
5.128645,
3.1403893416065384e-16
],
[
0,
0,
5.128645
]
] | [
38,
38,
38,
20,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.100519 | 3.2945 | 0.033803 | 221 | 221 | [
"Ca",
"O",
"Sr"
] |
mp-25317 | mp-25317 | Li3(CuO2)2 | # generated using pymatgen
data_Li3(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27822432
_cell_length_b 5.27822432
_cell_length_c 4.70274100
_cell_angle_alpha 82.93614008
_cell_angle_beta 82.93614008
_cell_angle_gamma 127.36323888
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68029400
_cell_length_b 9.46221200
_cell_length_c 4.70274100
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.10344934
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.83760842459748,
2.259108499897493,
6.290674176387134
],
[
1.3139089572164793,
4.518216999794986,
5.563988978973566
],
[
4.606101016705336,
2.259108499897493,
2.7152894189464973
],
[
1.6550362947042183,
2.259108499897493,
3.4032715011388186
],
[
... | [
[
4.195154598933134,
0,
2.0750493539249906
],
[
1.1692012944808798,
4.518216999794986,
0.5783220459474363
],
[
0,
0,
5.2782243200000005
]
] | [
3,
3,
3,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.565032 | 0 | 0.030003 | 5 | 5 | [
"Li",
"Cu",
"O"
] |
mp-1223925 | mp-1223925 | HoFeRu | # generated using pymatgen
data_HoFeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15190992
_cell_length_b 5.15190992
_cell_length_c 5.15190992
_cell_angle_alpha 120.81652466
_cell_angle_beta 117.47814659
_cell_angle_gamma 91.50700478
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoFeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08819600
_cell_length_b 5.34702600
_cell_length_c 7.18945600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.742508580127762,
0.5476474192542004,
3.844419469325093
],
[
5.2577715759966965,
3.7428480231096004,
6.197269573131874
],
[
0.7878785753865878,
2.1452477211819003,
6.340481971336624
],
[
3.0001400780622287,
2.1452477211819,
7.596799481240954
],
[
... | [
[
4.424523005351283,
0,
2.5126350198086596
],
[
1.5757571507731751,
4.290495442363801,
2.377144102623368
],
[
0,
0,
5.15190992002494
]
] | [
67,
67,
26,
26,
44,
44
] | [
1,
1,
1
] | -0.237677 | 0 | 0.000712 | 74 | 74 | [
"Fe",
"Ho",
"Ru"
] |
mp-30337 | mp-30337 | Al5W | # generated using pymatgen
data_Al5W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91537421
_cell_length_b 4.91537421
_cell_length_c 8.87532900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000288
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_Al5W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91537421
_cell_length_b 4.91537421
_cell_length_c 8.87532900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
0,
0,
2.21883225
],
[
0,
0,
6.6564967500000005
],
[
2.4576869980139677,
1.418946332245093,
2.218832250000001
],
[
-9.960689308929142e-16,
2.837892664490186,
6.656496750000001
],
[
0.7986548822486137,
4.256838996735278,
1.2234264439777888e... | [
[
4.915373996027936,
0,
1.392412128549183e-15
],
[
-2.4576869980139695,
4.256838996735278,
3.009798646443975e-16
],
[
0,
0,
8.875329
]
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
74,
74
] | [
1,
1,
1
] | -0.160767 | 0 | 0 | 182 | 182 | [
"Al",
"W"
] |
mp-20874 | mp-20874 | EuB6 | # generated using pymatgen
data_EuB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17049800
_cell_length_b 4.17049800
_cell_length_c 4.17049800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | # generated using pymatgen
data_EuB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17049800
_cell_length_b 4.17049800
_cell_length_c 4.17049800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | [
[
0,
0,
0
],
[
0.8399382971999999,
2.085249,
2.085249
],
[
2.085249,
2.085249,
3.3305597028000005
],
[
2.085249,
0.8399382972,
2.085249
],
[
2.085249,
2.085249,
0.8399382972000002
],
[
2.085249,
3.3305597028,
2.0852490000000... | [
[
4.170498,
0,
2.553693513275219e-16
],
[
-2.553693513275219e-16,
4.170498,
2.553693513275219e-16
],
[
0,
0,
4.170498
]
] | [
63,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.471338 | 0 | 0 | 221 | 221 | [
"Eu",
"B"
] |
mp-1112890 | mp-1112890 | Cs2InBiI6 | # generated using pymatgen
data_Cs2InBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98667948
_cell_length_b 8.98667948
_cell_length_c 8.98667948
_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_Cs2InBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.70908400
_cell_length_b 12.70908400
_cell_length_c 12.70908400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.594230908449442,
1.8343982673283372,
4.493339739999997
],
[
7.782692725348326,
5.503194801985014,
13.480019219999999
],
[
5.188461816898884,
3.668796534656676,
8.98667948
],
[
0,
0,
0
],
[
3.8604490725545295,
5.546890168712775,
6.686493... | [
[
7.782692725348328,
0,
4.493339740000001
],
[
2.59423090844944,
7.337593069313352,
4.4933397400000015
],
[
0,
0,
8.986679479999998
]
] | [
55,
55,
49,
83,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.147506 | 0.5807 | 0.007435 | 225 | 225 | [
"Bi",
"Cs",
"I",
"In"
] |
mp-1078635 | mp-1078635 | ScGeOs | # generated using pymatgen
data_ScGeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01099631
_cell_length_b 7.01099631
_cell_length_c 3.46689500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000293
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScGeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01099631
_cell_length_b 7.01099631
_cell_length_c 3.46689500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7334475000000014,
3.634787212429281,
-2.098545251625535
],
[
1.733447500000001,
2.436913518604992,
1.406952842117424
],
[
1.7334475,
6.353739860084305e-17,
4.1970908750036395
],
[
7.748641122696561e-16,
2.02390024367809,
3.5054982584985104
],
[
... | [
[
3.466895,
0,
2.1228609323649815e-16
],
[
2.3245923368089694e-15,
6.071700731034273,
-3.505497844504473
],
[
0,
0,
7.01099631
]
] | [
21,
21,
21,
32,
32,
32,
76,
76,
76
] | [
1,
1,
1
] | -0.628418 | 0 | 0 | 189 | 189 | [
"Ge",
"Os",
"Sc"
] |
mp-13474 | mp-13474 | LiErGe | # generated using pymatgen
data_LiErGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01030146
_cell_length_b 7.01030146
_cell_length_c 4.23013100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999493
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiErGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01030146
_cell_length_b 7.01030146
_cell_length_c 4.23013100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.115065500000002,
4.6540927059157635,
2.6870411274842967
],
[
2.1150655000000005,
1.4170067567958058,
6.1921921439281755
],
[
2.1150655000000023,
6.07109946271157,
-1.868932885853688
],
[
4.230131,
9.392918603719666e-18,
4.033867666113201
],
[
9... | [
[
4.230131,
0,
2.5902081945619964e-16
],
[
2.324362137100974e-15,
6.07109946271157,
-3.505151267220608
],
[
0,
0,
7.01030146
]
] | [
3,
3,
3,
68,
68,
68,
32,
32,
32
] | [
1,
1,
1
] | -0.710759 | 0 | 0 | 189 | 189 | [
"Li",
"Er",
"Ge"
] |
mp-756943 | mp-756943 | LiVNiO4 | # generated using pymatgen
data_LiVNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83437482
_cell_length_b 5.87347503
_cell_length_c 5.87344721
_cell_angle_alpha 60.87314788
_cell_angle_beta 60.22015483
_cell_angle_gamma 60.21964832
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiVNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83437482
_cell_length_b 5.95080561
_cell_length_c 8.27877900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.201352169059853,
2.416012507500734,
4.405111389600577
],
[
6.733268347779521,
2.416012507500734,
5.853994997594604
],
[
6.724844624319033,
4.235965737250947,
2.9319943008953975
],
[
1.6778158640774072,
0.5960544457255066,
5.878217003963342
],
[
... | [
[
5.06386274061578,
0,
2.897796349720469
],
[
3.3388213420529658,
4.832025015001468,
0.03892593332468908
],
[
0,
0,
5.873477158016282
]
] | [
3,
3,
23,
23,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.11104 | 2.5579 | 0.00112 | 74 | 74 | [
"Li",
"Ni",
"O",
"V"
] |
mp-11313 | mp-11313 | ZrCd3 | # generated using pymatgen
data_ZrCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43207800
_cell_length_b 4.43207800
_cell_length_c 4.43207800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43207800
_cell_length_b 4.43207800
_cell_length_c 4.43207800
_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
],
[
2.216039,
0,
2.216039
],
[
2.216039,
2.216039,
2.713865068135701e-16
],
[
-1.3569325340678506e-16,
2.216039,
2.216039
]
] | [
[
4.432078,
0,
2.713865068135701e-16
],
[
-2.713865068135701e-16,
4.432078,
2.713865068135701e-16
],
[
0,
0,
4.432078
]
] | [
40,
48,
48,
48
] | [
1,
1,
1
] | -0.103679 | 0 | 0 | 221 | 221 | [
"Zr",
"Cd"
] |
mp-23550 | mp-23550 | KBrF4 | # generated using pymatgen
data_KBrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19098770
_cell_length_b 7.19098770
_cell_length_c 7.19098770
_cell_angle_alpha 128.02802072
_cell_angle_beta 128.02802072
_cell_angle_gamma 76.57964007
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KBrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30148200
_cell_length_b 6.30148200
_cell_length_c 11.28821800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0796535948062986,
1.3755538244137382,
2.214992413543049
],
[
3.2389607844188957,
4.126661473241215,
-0.5460104593708506
],
[
1.4864094728020982,
5.5022152976549545,
-4.14150430923344
],
[
4.991512096035692,
2.7511076488274773,
-4.141504309508261
],
... | [
[
5.6644098128461895,
0,
-2.7610028731887217
],
[
-1.3457954336209965,
5.5022152976549545,
-2.761002872639079
],
[
0,
0,
7.190987699999999
]
] | [
19,
19,
35,
35,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.978121 | 3.2297 | 0 | 140 | 140 | [
"Br",
"F",
"K"
] |
mp-1185131 | mp-1185131 | LaPmMg2 | # generated using pymatgen
data_LaPmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52115056
_cell_length_b 5.52115056
_cell_length_c 5.52115056
_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_LaPmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80808600
_cell_length_b 7.80808600
_cell_length_c 7.80808600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1876377620524528,
2.2540002775135988,
5.521150559999999
],
[
0,
0,
0
],
[
4.781456643078679,
3.381000416270399,
8.28172584
],
[
1.593818881026226,
1.1270001387567994,
2.7605752799999994
]
] | [
[
4.78145664307868,
0,
2.7605752799999994
],
[
1.5938188810262253,
4.508000555027199,
2.76057528
],
[
0,
0,
5.52115056
]
] | [
57,
61,
12,
12
] | [
1,
1,
1
] | -0.100044 | 0 | 0.007608 | 225 | 225 | [
"La",
"Mg",
"Pm"
] |
mp-34148 | mp-34148 | Li2MnCl4 | # generated using pymatgen
data_Li2MnCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45027730
_cell_length_b 7.45027730
_cell_length_c 7.45027730
_cell_angle_alpha 119.44026890
_cell_angle_beta 119.28685868
_cell_angle_gamma 91.10597092
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2MnCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51322000
_cell_length_b 7.53044000
_cell_length_c 10.43410399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.0195554816046046,
3.7810287982268185,
1.7461684763783323
],
[
7.281582077991073e-17,
2.000952989798339e-16,
3.7251386499999994
],
[
3.244106193635323,
1.8187410957755375e-16,
-1.8309650364262058
],
[
3.241652372082955,
2.325214829876253,
1.89837621541... | [
[
6.488212387270646,
0,
-3.6619300728524116
],
[
-4.266115496792294,
6.106243628103071,
-0.14380253535516288
],
[
0,
0,
7.4502773
]
] | [
3,
3,
3,
3,
25,
25,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.855745 | 1.8782 | 0.006051 | 74 | 74 | [
"Cl",
"Li",
"Mn"
] |
mp-755498 | mp-755498 | Li7(CoO3)2 | # generated using pymatgen
data_Li7(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28860700
_cell_length_b 5.35241325
_cell_length_c 5.84703058
_cell_angle_alpha 116.93740337
_cell_angle_beta 87.39758476
_cell_angle_gamma 97.73981358
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li7(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28860700
_cell_length_b 5.35241325
_cell_length_c 5.84703058
_cell_angle_alpha 116.93740337
_cell_angle_beta 87.39758476
_cell_angle_gamma 97.73981358
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.0443026592605307,
2.1919767226312348,
6.131784820060696
],
[
1.2377771541554368,
4.6834029379704925,
3.529737235145547
],
[
3.1914101297446256,
3.953819853416812,
7.64572635505867
],
[
3.341669304995589,
1.2874146568856648,
1.7475386475472827
],
[
... | [
[
5.283152630481165,
0,
0.24012972221060377
],
[
0.6113702881493968,
4.732359193830671,
2.424733063681441
],
[
0,
0,
5.84703058
]
] | [
3,
3,
3,
3,
3,
3,
3,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.821496 | 1.004 | 0.06912 | 1 | 1 | [
"Co",
"Li",
"O"
] |
mp-1219447 | mp-1219447 | SbPbIO2 | # generated using pymatgen
data_SbPbIO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44038851
_cell_length_b 7.44038851
_cell_length_c 7.44038851
_cell_angle_alpha 148.92566388
_cell_angle_beta 148.92566388
_cell_angle_gamma 44.52073662
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SbPbIO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98601600
_cell_length_b 3.98601600
_cell_length_c 13.77174200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1436810390378813,
1.2357813939986766,
4.113616299342864
],
[
2.291883592931697,
2.47644841934117,
0.80310716953976
],
[
3.52451019968025,
3.8083381459112817,
5.2366447796326225
],
[
2.821333629220159,
0.9737262369191134,
2.707444327747879
],
[
... | [
[
3.840354584392581,
0,
-1.0677079246766497
],
[
-0.2968476440049133,
3.828864689511755,
-1.0677079244536947
],
[
0,
0,
7.44038851
]
] | [
51,
82,
53,
8,
8
] | [
1,
1,
1
] | -1.415707 | 1.5057 | 0.047142 | 107 | 107 | [
"I",
"O",
"Pb",
"Sb"
] |
mp-23302 | mp-23302 | RbI | # generated using pymatgen
data_RbI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48754200
_cell_length_b 4.48754200
_cell_length_c 4.48754200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbI... | # generated using pymatgen
data_RbI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48754200
_cell_length_b 4.48754200
_cell_length_c 4.48754200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbI... | [
[
0,
0,
0
],
[
2.243771,
2.243771,
2.2437710000000006
]
] | [
[
4.487542,
0,
2.747826973169656e-16
],
[
-2.747826973169656e-16,
4.487542,
2.747826973169656e-16
],
[
0,
0,
4.487542
]
] | [
37,
53
] | [
1,
1,
1
] | -1.64623 | 3.9656 | 0.049598 | 221 | 221 | [
"Rb",
"I"
] |
mp-1104014 | mp-1104014 | Mn2ZnTe4 | # generated using pymatgen
data_Mn2ZnTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16061188
_cell_length_b 8.16061188
_cell_length_c 8.16061188
_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_Mn2ZnTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.54084800
_cell_length_b 11.54084800
_cell_length_c 11.54084800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.533648599252543,
2.4986668868618187,
10.20076485
],
[
3.5336485992525444,
2.4986668868618174,
6.12045891
],
[
4.711531465670057,
5.830222736010909,
8.160611880000001
],
[
7.067297198505086,
2.4986668868618183,
8.16061188
],
[
7.067297198505087,... | [
[
7.067297198505086,
0,
4.080305940000001
],
[
2.355765732835029,
6.663111698298182,
4.080305940000001
],
[
0,
0,
8.16061188
]
] | [
25,
25,
25,
25,
30,
30,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.474951 | 0 | 0 | 227 | 227 | [
"Mn",
"Te",
"Zn"
] |
mp-1185399 | mp-1185399 | LiPm2Sn | # generated using pymatgen
data_LiPm2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36284208
_cell_length_b 5.36284208
_cell_length_c 5.36284208
_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_LiPm2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58420400
_cell_length_b 7.58420400
_cell_length_c 7.58420400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0962383185094517,
2.189371111187668,
5.362842079999998
],
[
4.644357477764178,
3.284056666781501,
8.04426312
],
[
1.5481191592547268,
1.094685555593835,
2.681421040000001
],
[
0,
0,
0
]
] | [
[
4.64435747776418,
0,
2.6814210399999996
],
[
1.548119159254725,
4.378742222375334,
2.68142104
],
[
0,
0,
5.362842079999999
]
] | [
3,
61,
61,
50
] | [
1,
1,
1
] | -0.448441 | 0 | 0 | 225 | 225 | [
"Li",
"Pm",
"Sn"
] |
mp-18756 | mp-18756 | BaTm2NiO5 | # generated using pymatgen
data_BaTm2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77038416
_cell_length_b 5.74027918
_cell_length_c 6.60388886
_cell_angle_alpha 115.76071049
_cell_angle_beta 106.58676307
_cell_angle_gamma 89.99999318
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaTm2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77038416
_cell_length_b 5.74027918
_cell_length_c 11.28178998
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.435197188879196,
2.5580538120804763,
4.818326060718846
],
[
2.39088756171924,
1.0411585981624993,
1.4229570745841942
],
[
0.47950394565200183,
4.0749439098908296,
1.6098035501412427
],
[
0,
0,
0
],
[
1.0636377261708272,
5.116102508053328,
... | [
[
3.6134931084283957,
0,
-1.0763197802323425
],
[
-0.7431059576562198,
5.116107624160953,
-2.494802873583295
],
[
0,
0,
6.603888463946445
]
] | [
56,
69,
69,
28,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.160257 | 0 | 0.022403 | 71 | 71 | [
"Ba",
"Ni",
"O",
"Tm"
] |
mp-1187085 | mp-1187085 | Sr2LiGa | # generated using pymatgen
data_Sr2LiGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64543589
_cell_length_b 5.64543589
_cell_length_c 5.64543589
_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_Sr2LiGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98385200
_cell_length_b 7.98385200
_cell_length_c 7.98385200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.889090896176412,
3.4571093265237556,
8.468153835
],
[
1.6296969653921367,
1.152369775507917,
2.822717945
],
[
0,
0,
0
],
[
3.2593939307842748,
2.304739551015837,
5.64543589
]
] | [
[
4.889090896176412,
0,
2.8227179450000004
],
[
1.6296969653921374,
4.609479102031674,
2.8227179450000004
],
[
0,
0,
5.64543589
]
] | [
38,
38,
3,
31
] | [
1,
1,
1
] | -0.18487 | 0 | 0.033884 | 225 | 225 | [
"Ga",
"Li",
"Sr"
] |
mp-1019587 | mp-1019587 | CaAl2SiO6 | # generated using pymatgen
data_CaAl2SiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54044624
_cell_length_b 6.54044624
_cell_length_c 5.32471973
_cell_angle_alpha 78.12063271
_cell_angle_beta 78.12063271
_cell_angle_gamma 83.59878288
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaAl2SiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75158400
_cell_length_b 8.71873600
_cell_length_c 5.32471973
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.02949083
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.782750721877821,
4.319293050370864,
3.3103144372294397
],
[
1.7212649858736115,
1.9372614873880962,
4.930696531270447
],
[
4.3573295533935426,
1.2165696490240796,
3.5382112401410586
],
[
1.9922003593679292,
2.470975364215105,
1.848237099305673
],
[... | [
[
5.210681153108396,
0,
1.0961031537643842
],
[
1.2224373417501329,
6.383679123830929,
0.729194629567566
],
[
0,
0,
6.54044624
]
] | [
20,
20,
13,
13,
13,
13,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.394131 | 4.596 | 0.050913 | 9 | 9 | [
"Al",
"Ca",
"O",
"Si"
] |
mp-1189986 | mp-1189986 | Ca3(GaP2)2 | # generated using pymatgen
data_Ca3(GaP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03837078
_cell_length_b 8.03837078
_cell_length_c 6.48148631
_cell_angle_alpha 89.15362269
_cell_angle_beta 89.15362269
_cell_angle_gamma 76.09321039
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca3(GaP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.66059001
_cell_length_b 9.90813201
_cell_length_c 6.48148631
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.07477554
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.373829911005096,
5.864935250989701,
1.5874517551543228
],
[
3.5048893465059057,
7.761430763020187,
3.968244446767846
],
[
0.19716003081093553,
1.937293365465933,
8.478627242049045
],
[
3.0661005953101252,
0.04079785343544682,
6.097834550435521
],
[... | [
[
6.480779147089855,
0,
0.09574149237772911
],
[
0.09021079472617594,
7.8022286164556345,
1.931966724825637
],
[
0,
0,
8.038370780000001
]
] | [
20,
20,
20,
20,
20,
20,
31,
31,
31,
31,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.874647 | 1.0879 | 0 | 15 | 15 | [
"Ca",
"Ga",
"P"
] |
mp-708 | mp-708 | LaAs | # generated using pymatgen
data_LaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38151929
_cell_length_b 4.38151929
_cell_length_c 4.38151929
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19640400
_cell_length_b 6.19640400
_cell_length_c 6.19640400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
0,
0,
0
],
[
2.5296713415410377,
1.7887477597769386,
4.38151929
]
] | [
[
3.794507012311557,
0,
2.1907596449999995
],
[
1.264835670770518,
3.577495519553877,
2.190759645
],
[
0,
0,
4.381519289999999
]
] | [
57,
33
] | [
1,
1,
1
] | -1.563685 | 0.0414 | 0 | 225 | 225 | [
"La",
"As"
] |
mp-1216704 | mp-1216704 | Tm4CrS7 | # generated using pymatgen
data_Tm4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75702400
_cell_length_b 6.44811253
_cell_length_c 11.26364948
_cell_angle_alpha 104.82076143
_cell_angle_beta 90.00000000
_cell_angle_gamma 73.06255643
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tm4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.33683069
_cell_length_b 3.75702400
_cell_length_c 11.26364948
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.50929789
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.0000018791763123876715,
3.636604333954157,
1.3125758143122739
],
[
1.8785138789320086,
2.2992243686418052,
8.40499906968124
],
[
3.27867622892831e-12,
0.01795029197366847,
0.07258029665767302
],
[
1.878510122328133,
4.599084724449566,
5.075171406706207... | [
[
3.757024,
0,
2.3005137079598926e-16
],
[
-1.8785119989142214,
5.943805289294195,
-1.6494018747042993
],
[
0,
0,
11.26364948
]
] | [
69,
69,
69,
69,
24,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.049189 | 0 | 0.070547 | 8 | 8 | [
"Cr",
"S",
"Tm"
] |
mp-1225942 | mp-1225942 | CsInAgF6 | # generated using pymatgen
data_CsInAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07076381
_cell_length_b 8.07076381
_cell_length_c 8.07076381
_cell_angle_alpha 122.18699218
_cell_angle_beta 119.63816163
_cell_angle_gamma 88.44107413
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsInAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80252000
_cell_length_b 8.11486400
_cell_length_c 11.56799800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.542934709710117,
0.8415127117684148,
7.9142230716880935
],
[
4.540132557588221,
5.801781426340664,
7.919297800256926
],
[
0,
0,
0
],
[
7.956734331004461,
3.3216470690545394,
9.802558353910637
],
[
4.541533633649169,
3.3216470690545394,
... | [
[
6.830401394710584,
0,
3.771595835876256
],
[
2.2526658725877535,
6.643294138109079,
3.991161226742129
],
[
0,
0,
8.070763809326634
]
] | [
55,
55,
49,
49,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.430315 | 0 | 0.014315 | 74 | 74 | [
"Ag",
"Cs",
"F",
"In"
] |
mp-861910 | mp-861910 | Sc3Hg | # generated using pymatgen
data_Sc3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35050778
_cell_length_b 6.35050778
_cell_length_c 5.23321800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999770
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35050778
_cell_length_b 6.35050778
_cell_length_c 5.23321800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9249135000000015,
4.5655219474219315,
-1.5572081960055943
],
[
3.9249135000000006,
1.8683584889032923,
-7.500071554191099e-8
],
[
3.9249135000000015,
4.5655219474219315,
1.5572078294620055
],
[
1.3083045000000004,
0.9341792444516458,
4.732461865233441
... | [
[
5.233218,
0,
3.204421836470157e-16
],
[
2.1055983836658414e-15,
5.4997011918735765,
-3.175254110772152
],
[
0,
0,
6.35050778
]
] | [
21,
21,
21,
21,
21,
21,
80,
80
] | [
1,
1,
1
] | -0.224101 | 0 | 0 | 194 | 194 | [
"Sc",
"Hg"
] |
mp-20335 | mp-20335 | MnNbP | # generated using pymatgen
data_MnNbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58868900
_cell_length_b 6.18586200
_cell_length_c 7.16927500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MnNbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58868900
_cell_length_b 6.18586200
_cell_length_c 7.16927500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
2.6915167499999995,
5.317991747262001,
4.00359559245
],
[
0.89717225,
0.8678702527380001,
3.1656794075500003
],
[
2.69151675,
2.225060747262,
6.75031690755
],
[
0.8971722499999998,
3.960801252738,
0.41895809245000026
],
[
0.8971722499999998,
... | [
[
3.588689,
0,
2.197438248492658e-16
],
[
-3.7877480491336223e-16,
6.185862,
3.7877480491336223e-16
],
[
0,
0,
7.169275
]
] | [
25,
25,
25,
25,
41,
41,
41,
41,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.812829 | 0 | 0 | 62 | 62 | [
"Mn",
"Nb",
"P"
] |
mp-1079541 | mp-1079541 | ZnCu2SnS4 | # generated using pymatgen
data_ZnCu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68212227
_cell_length_b 6.68212227
_cell_length_c 6.68212227
_cell_angle_alpha 131.73886254
_cell_angle_beta 131.73886254
_cell_angle_gamma 70.64177911
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ZnCu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46353600
_cell_length_b 5.46353600
_cell_length_c 10.90424600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.489442823964841,
1.2211721025286646,
1.107472432048751
],
[
0,
0,
0
],
[
0.4961056223092192,
3.663516307585993,
1.1074724317625146
],
[
1.9927742231370298,
2.4423442050573287,
-2.2335887030943664
],
[
0.9217167225693531,
4.3318882227419815,... | [
[
4.986111424792651,
0,
-2.2335887028081296
],
[
-1.0005629785185914,
4.8846884101146575,
-2.2335887033806032
],
[
0,
0,
6.682122269999999
]
] | [
30,
29,
29,
50,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.707759 | 0.0944 | 0 | 82 | 82 | [
"Cu",
"S",
"Sn",
"Zn"
] |
mp-1205953 | mp-1205953 | HoBiRh | # generated using pymatgen
data_HoBiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67805279
_cell_length_b 7.67805279
_cell_length_c 3.97420600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000684
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoBiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67805279
_cell_length_b 7.67805279
_cell_length_c 3.97420600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.974206000000001,
2.6564439283950905,
1.533699039982962
],
[
2.545763994850585e-15,
6.649388309432968,
0.771629743096888
],
[
3.9742060000000015,
3.992944381037878,
-2.3053271954649124
],
[
1.9871030000000014,
4.887147471502114,
2.8215966861481463
],
... | [
[
3.974206,
0,
2.433499328526103e-16
],
[
2.545763994850585e-15,
6.649388309432968,
-3.8390256011925317
],
[
0,
0,
7.67805279
]
] | [
67,
67,
67,
83,
83,
83,
45,
45,
45
] | [
1,
1,
1
] | -0.738203 | 0 | 0 | 189 | 189 | [
"Bi",
"Ho",
"Rh"
] |
mp-1189305 | mp-1189305 | Sr3(AlAs2)2 | # generated using pymatgen
data_Sr3(AlAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61891181
_cell_length_b 8.61891181
_cell_length_c 6.89085378
_cell_angle_alpha 89.76877233
_cell_angle_beta 89.76877233
_cell_angle_gamma 75.51740872
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr3(AlAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.62816400
_cell_length_b 10.55536400
_cell_length_c 6.89085378
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.29247287
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.1882812617490712,
2.100501665618824,
9.114123506087537
],
[
0.26386538586144526,
0.058264745774273964,
6.4655763799148
],
[
3.7286009640868647,
6.244492000132061,
1.6880652604186788
],
[
6.653016839974492,
8.28672891997661,
4.336612386591421
],
[
... | [
[
6.89079766528125,
0,
0.02780923398384007
],
[
0.026084560554687348,
8.344993665750884,
2.155467722522376
],
[
0,
0,
8.618911810000002
]
] | [
38,
38,
38,
38,
38,
38,
13,
13,
13,
13,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.965649 | 1.1456 | 0 | 15 | 15 | [
"Al",
"As",
"Sr"
] |
mp-7020 | mp-7020 | LiYO2 | # generated using pymatgen
data_LiYO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17436800
_cell_length_b 6.26870700
_cell_length_c 6.36226075
_cell_angle_alpha 60.28298794
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiYO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26870700
_cell_length_b 6.17436800
_cell_length_c 6.36226075
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.71701206
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1130910068479998,
4.235645112475193,
-1.9375914506696068
],
[
5.200275006847999,
3.9555710494660956,
0.4915649009089142
],
[
4.061276993151999,
1.225165662152333,
5.202236536234422
],
[
0.9740929931519997,
1.5052397251614296,
2.773080184655901
],
[... | [
[
6.174368,
0,
3.780710003978923e-16
],
[
-3.3437822179484887e-16,
5.460810774627525,
-3.0783490925431
],
[
0,
0,
6.342994178107915
]
] | [
3,
3,
3,
3,
39,
39,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.258111 | 4.4646 | 0 | 14 | 14 | [
"Li",
"O",
"Y"
] |
mp-1185407 | mp-1185407 | LiPrAu2 | # generated using pymatgen
data_LiPrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03519849
_cell_length_b 5.03519849
_cell_length_c 5.03519849
_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_LiPrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12084599
_cell_length_b 7.12084599
_cell_length_c 7.12084599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9070732036246967,
2.055611175688723,
5.03519849
],
[
0,
0,
0
],
[
1.453536601812348,
1.027805587844361,
2.5175992449999995
],
[
4.360609805437044,
3.0834167635330854,
7.5527977349999995
]
] | [
[
4.360609805437045,
0,
2.5175992450000004
],
[
1.4535366018123472,
4.111222351377448,
2.517599245
],
[
0,
0,
5.035198489999999
]
] | [
3,
59,
79,
79
] | [
1,
1,
1
] | -0.65209 | 0 | 0.015881 | 225 | 225 | [
"Au",
"Li",
"Pr"
] |
mp-10106 | mp-10106 | Ca2As | # generated using pymatgen
data_Ca2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57127526
_cell_length_b 8.57127526
_cell_length_c 8.57127526
_cell_angle_alpha 149.06064757
_cell_angle_beta 149.06064757
_cell_angle_gamma 44.32204367
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57240400
_cell_length_b 4.57240400
_cell_length_c 15.87618599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.237990245011313,
2.196904337273208,
-1.8293845742523753
],
[
2.2033769110491597,
8.879648604895514e-18,
-0.6097948580667686
],
[
1.3053428074434312,
1.4094635218556972,
4.716606190973913
],
[
2.763883860480877,
2.984345152690718,
1.4154896366548744
]... | [
[
4.406753822098319,
0,
-1.2195897161335372
],
[
-0.33752715417401136,
4.393808674546416,
-1.2195897162376768
],
[
0,
0,
8.57127526
]
] | [
20,
20,
20,
20,
33,
33
] | [
1,
1,
1
] | -0.939968 | 0 | 0.045211 | 139 | 139 | [
"Ca",
"As"
] |
mp-755770 | mp-755770 | Ba2LaI7 | # generated using pymatgen
data_Ba2LaI7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34785320
_cell_length_b 10.34785320
_cell_length_c 11.73407310
_cell_angle_alpha 60.75588656
_cell_angle_beta 60.75588656
_cell_angle_gamma 53.36395573
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba2LaI7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.49187600
_cell_length_b 9.29315800
_cell_length_c 11.73407310
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.14460520
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.885964775223655,
0.807106597639444,
5.010935820983066
],
[
7.258469827187525,
3.635209253000909,
6.620331135451698
],
[
4.373274840360596,
5.249422448279795,
12.707888688450497
],
[
8.745779892324464,
8.07752510364126,
14.317284002919127
],
[
9... | [
[
8.460452850315798,
0,
3.844934736092134
],
[
3.1712918172323215,
8.884631701280703,
4.2525631789902345
],
[
0,
0,
11.230721908819824
]
] | [
56,
56,
56,
56,
57,
57,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.898843 | 1.8583 | 0.063973 | 15 | 15 | [
"Ba",
"I",
"La"
] |
mp-1245565 | mp-1245565 | Mg3FeN3 | # generated using pymatgen
data_Mg3FeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31737310
_cell_length_b 6.13336319
_cell_length_c 4.33643800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.09276915
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg3FeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13336319
_cell_length_b 4.33643800
_cell_length_c 6.31737310
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.09276915
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2523284999999995,
3.639130886113375,
4.761876181438044
],
[
3.2523285,
0.5697009657049359,
5.479374809367108
],
[
3.2523285,
1.136248094213035,
2.1209776370018414
],
[
1.0841094999999998,
2.37964239029265,
0.3754493484751986
],
[
1.084109499999... | [
[
4.336438,
0,
2.6553024582004754e-16
],
[
-3.685435713872133e-16,
6.018773276406025,
-1.1800475700867576
],
[
0,
0,
6.3173731
]
] | [
12,
12,
12,
12,
12,
12,
26,
26,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.653194 | 0.008 | 0.076362 | 11 | 11 | [
"Fe",
"Mg",
"N"
] |
mp-1076964 | mp-1076964 | GdTe2 | # generated using pymatgen
data_GdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41607900
_cell_length_b 4.41607900
_cell_length_c 8.93346400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41607900
_cell_length_b 4.41607900
_cell_length_c 8.93346400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
-1.352034253032961e-16,
2.2080395,
6.486749012752001
],
[
2.2080395,
0,
2.4467149872480003
],
[
0,
0,
0
],
[
2.2080395,
2.2080395,
2.704068506065922e-16
],
[
-1.352034253032961e-16,
2.2080395,
3.2942863177120003
],
[
2.2080395,
... | [
[
4.416079,
0,
2.704068506065922e-16
],
[
-2.704068506065922e-16,
4.416079,
2.704068506065922e-16
],
[
0,
0,
8.933464
]
] | [
64,
64,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.500197 | 0 | 0 | 129 | 129 | [
"Gd",
"Te"
] |
mp-5048 | mp-5048 | LiGaTe2 | # generated using pymatgen
data_LiGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52258797
_cell_length_b 7.52258797
_cell_length_c 7.52258797
_cell_angle_alpha 129.57863806
_cell_angle_beta 129.57863806
_cell_angle_gamma 74.08128531
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40846200
_cell_length_b 6.40846200
_cell_length_c 12.00918601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2564668061408955,
2.826914337185496,
-2.729671319197924
],
[
0.485679695907459,
4.240371505778244,
1.0316226657685736
],
[
0,
0,
0
],
[
4.027253916374331,
1.4134571685927477,
1.0316226658355792
],
[
3.5483162355610025,
0.7067285842963738,
... | [
[
5.798041026607768,
0,
-2.7296713191309188
],
[
-1.2851074143259773,
5.653828674370992,
-2.7296713192649293
],
[
0,
0,
7.522587970000001
]
] | [
3,
3,
31,
31,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.839713 | 1.9666 | 0 | 122 | 122 | [
"Li",
"Ga",
"Te"
] |
mp-849732 | mp-849732 | LiSb(TeO4)3 | # generated using pymatgen
data_LiSb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55636300
_cell_length_b 4.90685500
_cell_length_c 5.23705670
_cell_angle_alpha 89.43713739
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiSb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90685500
_cell_length_b 8.55636300
_cell_length_c 5.23705670
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.56286261
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-4.011322284193176e-34,
4.083135734150926e-32,
2.403003210372
],
[
-9.485143536926909e-36,
9.654953099079351e-34,
7.674475778315999
],
[
2.4534275,
3.501560803415956e-18,
5.048844559047
],
[
-0.02572350018711575,
2.6184019976489186,
0.6468268173480001
... | [
[
4.906855,
0,
3.004582134815093e-16
],
[
-0.0514470003742315,
5.236803995297837,
3.2067723623041004e-16
],
[
0,
0,
8.556363
]
] | [
3,
51,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.562548 | 1.3328 | 0.008126 | 3 | 3 | [
"Li",
"O",
"Sb",
"Te"
] |
mp-752643 | mp-752643 | NaTi2O4 | # generated using pymatgen
data_NaTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16467995
_cell_length_b 6.16467995
_cell_length_c 6.16467995
_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_NaTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71817399
_cell_length_b 8.71817399
_cell_length_c 8.71817399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7795898143001943,
1.2583600254221752,
3.082339975
],
[
3.559179628600389,
2.5167200508443526,
6.16467995
],
[
5.338769442900584,
1.8875400381332645,
9.247019925000002
],
[
6.22856435005068,
4.404260088977616,
10.788189912500002
],
[
6.228564350... | [
[
5.338769442900584,
0,
3.0823399750000013
],
[
1.7795898143001945,
5.033440101688705,
3.082339975000001
],
[
0,
0,
6.16467995
]
] | [
11,
11,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.13038 | 0 | 0.009291 | 227 | 227 | [
"Na",
"O",
"Ti"
] |
mp-7283 | mp-7283 | LaB4 | # generated using pymatgen
data_LaB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31065600
_cell_length_b 7.31065600
_cell_length_c 4.18269500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31065600
_cell_length_b 7.31065600
_cell_length_c 4.18269500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
4.182695,
1.3448317244800003,
5.0001597244800005
],
[
4.182695,
5.00015972448,
5.96582427552
],
[
4.182695,
2.3104962755200007,
1.3448317244800005
],
[
4.182695,
5.96582427552,
2.310496275520001
],
[
2.0913475,
2.3867683495680003,
3.36949... | [
[
4.182695,
0,
2.561162021779819e-16
],
[
-4.476485735033696e-16,
7.310656,
4.476485735033696e-16
],
[
0,
0,
7.310656
]
] | [
57,
57,
57,
57,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.564821 | 0 | 0 | 127 | 127 | [
"La",
"B"
] |
mp-1185819 | mp-1185819 | Mg5Sc | # generated using pymatgen
data_Mg5Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57028807
_cell_length_b 5.57028807
_cell_length_c 5.14913500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000088
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg5Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57028807
_cell_length_b 5.57028807
_cell_length_c 5.14913500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.149135000000002,
4.824010932240649,
0.8774652726063109
],
[
2.5745675000000015,
3.2160072881604322,
4.939432711791891e-8
],
[
6.325171915533131e-16,
1.6520983200081836,
0.9538394436169988
],
[
2.5745675000000006,
1.6080036440802163,
2.7851440596971635
... | [
[
5.149135,
0,
3.1529358480638034e-16
],
[
1.846905725845796e-15,
4.824010932240649,
-2.7851439609085094
],
[
0,
0,
5.570288069999999
]
] | [
12,
12,
12,
12,
12,
21
] | [
1,
1,
1
] | 0.015999 | 0 | 0.05071 | 189 | 189 | [
"Mg",
"Sc"
] |
mp-862758 | mp-862758 | PrMgHg2 | # generated using pymatgen
data_PrMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21809166
_cell_length_b 5.21809166
_cell_length_c 5.21809166
_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_PrMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37949600
_cell_length_b 7.37949600
_cell_length_c 7.37949600
_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
],
[
3.0126666245571414,
2.1302769996787405,
5.21809166
],
[
4.518999936835712,
3.195415499518111,
7.82713749
],
[
1.5063333122785703,
1.0651384998393703,
2.6090458299999995
]
] | [
[
4.518999936835711,
0,
2.6090458300000003
],
[
1.5063333122785703,
4.260553999357481,
2.60904583
],
[
0,
0,
5.218091659999999
]
] | [
59,
12,
80,
80
] | [
1,
1,
1
] | -0.469343 | 0 | 0 | 225 | 225 | [
"Hg",
"Mg",
"Pr"
] |
mp-1102191 | mp-1102191 | DyAlAu | # generated using pymatgen
data_DyAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46868300
_cell_length_b 7.21289700
_cell_length_c 7.79687400
_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_DyAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46868300
_cell_length_b 7.21289700
_cell_length_c 7.79687400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.11717075,
0.06645242006100001,
2.383130131848
],
[
1.1171707499999999,
3.672900920061,
1.515306868152
],
[
3.35151225,
7.146444579939,
5.413743868152
],
[
3.3515122500000003,
3.539996079939,
6.281567131848001
],
[
1.11717075,
1.216029518127... | [
[
4.468683,
0,
2.736279166177096e-16
],
[
-4.416625611814773e-16,
7.212897,
4.416625611814773e-16
],
[
0,
0,
7.796874
]
] | [
66,
66,
66,
66,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.794655 | 0 | 0 | 62 | 62 | [
"Al",
"Au",
"Dy"
] |
mp-8232 | mp-8232 | BaZrF6 | # generated using pymatgen
data_BaZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95830309
_cell_length_b 6.95830309
_cell_length_c 5.61354300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.99703437
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78236600
_cell_length_b 11.53718800
_cell_length_c 5.61354300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4946697362859993,
4.838820892936052,
-0.2151434350861643
],
[
3.1188732637139998,
1.6129402976453509,
4.567154248304612
],
[
5.613543,
4.838820892936052,
3.2640081099138354
],
[
5.613543,
1.6129402976453509,
1.088002703304612
],
[
4.20754133896... | [
[
5.613543,
0,
3.437303733413015e-16
],
[
-3.9505643454543163e-16,
6.451761190581403,
-2.6062922767815526
],
[
0,
0,
6.95830309
]
] | [
56,
56,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.130538 | 6.2672 | 0 | 67 | 67 | [
"Ba",
"F",
"Zr"
] |
mp-1216442 | mp-1216442 | UAlFe | # generated using pymatgen
data_UAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29170852
_cell_length_b 5.22690410
_cell_length_c 8.04636700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.59607528
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22690410
_cell_length_b 9.20258552
_cell_length_c 8.04636700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
0.00000871572434408734,
3.0254052045237008,
4.381866401759001
],
[
2.6134989465967777,
1.62688828336799,
3.353621162829001
],
[
2.6134989465967777,
1.62688828336799,
0.6695623371710007
],
[
0.00000871572434408734,
3.0254052045237008,
7.687684098241
],
... | [
[
5.2269041,
0,
3.200555687757588e-16
],
[
-2.6134228953495238,
4.601292758951473,
1.4990108650323728e-15
],
[
0,
0,
8.046367
]
] | [
92,
92,
92,
92,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.152808 | 0 | 0.065121 | 38 | 38 | [
"Al",
"Fe",
"U"
] |
mp-1187761 | mp-1187761 | Xe | # generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83661709
_cell_length_b 4.83661709
_cell_length_c 15.64278400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998749
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe... | # generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83661709
_cell_length_b 4.83661709
_cell_length_c 15.64278400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe... | [
[
0,
0,
0
],
[
2.4183090022745235,
1.3962110014367877,
11.732088000000001
],
[
0,
0,
7.821392
],
[
-3.0961085715543597e-17,
2.792422002873576,
3.9106959999999993
]
] | [
[
4.836618004549047,
0,
1.370102371891859e-15
],
[
-2.4183090022745244,
4.188633004310363,
2.961573818984943e-16
],
[
0,
0,
15.642784
]
] | [
54,
54,
54,
54
] | [
1,
1,
1
] | 0.001494 | 6.2005 | 0.001494 | 194 | 194 | [
"Xe"
] |
mp-755528 | mp-755528 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97048900
_cell_length_b 4.66818200
_cell_length_c 13.98185487
_cell_angle_alpha 87.47380970
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66818200
_cell_length_b 2.97048900
_cell_length_c 13.98185487
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.52619030
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.9704889999999997,
4.565872035307497,
4.587623539436356
],
[
2.970489,
0.09777332497839324,
9.188476285405866
],
[
1.4852444999999999,
2.4558476648543883,
2.1155625178077755
],
[
1.4852444999999999,
2.3318226801429454,
6.888... | [
[
2.970489,
0,
1.818899922876211e-16
],
[
-2.8556591814162605e-16,
4.663645360285891,
-0.20575504515777768
],
[
0,
0,
13.98185487
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.587899 | 0.3695 | 0.01908 | 10 | 10 | [
"F",
"O",
"V"
] |
mp-1102966 | mp-1102966 | UTeSe | # generated using pymatgen
data_UTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26954900
_cell_length_b 7.85971900
_cell_length_c 9.24482200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_UTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26954900
_cell_length_b 7.85971900
_cell_length_c 9.24482200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
1.0673872499999997,
2.198182630763,
5.819070004502
],
[
1.0673872499999995,
6.128042130762999,
8.048162995498
],
[
3.2021617499999993,
5.661536369237001,
3.4257519954980005
],
[
3.2021617499999997,
1.731676869237,
1.1966590045020002
],
[
1.067387... | [
[
4.269549,
0,
2.614344758326391e-16
],
[
-4.812689857773818e-16,
7.859719,
4.812689857773818e-16
],
[
0,
0,
9.244822
]
] | [
92,
92,
92,
92,
52,
52,
52,
52,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.217952 | 0 | 0 | 62 | 62 | [
"Se",
"Te",
"U"
] |
mp-20575 | mp-20575 | Nd2InGe2 | # generated using pymatgen
data_Nd2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59632700
_cell_length_b 7.59632700
_cell_length_c 4.36167900
_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_Nd2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59632700
_cell_length_b 7.59632700
_cell_length_c 4.36167900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1808394999999994,
2.4350254088309997,
6.233188908830999
],
[
2.1808394999999994,
6.233188908830999,
5.161301591169001
],
[
2.1808395,
1.3631380911689999,
2.4350254088309997
],
[
2.1808394999999994,
5.161301591169,
1.3631380911690003
],
[
0,
... | [
[
4.361679,
0,
2.670758113129114e-16
],
[
-4.651408772913308e-16,
7.596327,
4.651408772913308e-16
],
[
0,
0,
7.596327
]
] | [
60,
60,
60,
60,
49,
49,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.737835 | 0 | 0 | 127 | 127 | [
"Ge",
"In",
"Nd"
] |
mp-973783 | mp-973783 | H2 | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40837471
_cell_length_b 3.40837471
_cell_length_c 3.75738000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.50998748
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_... | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79867000
_cell_length_b 4.84157400
_cell_length_c 3.75738000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_... | [
[
0.17737060458210877,
0.17895644156392054,
3.4795593228
],
[
1.8663892552582921,
1.8830762880979113,
2.1565106772
],
[
1.5116480460940749,
1.5251634049700706,
1.6008693228000002
],
[
3.200666696770259,
3.2292832515040617,
0.2778206772000004
]
] | [
[
3.40837471,
0,
2.0870275894481442e-16
],
[
-0.03033740864763255,
3.4082396930679817,
2.0870275894481442e-16
],
[
0,
0,
3.75738
]
] | [
1,
1,
1,
1
] | [
1,
1,
1
] | 0.003407 | 8.8847 | 0.003407 | 64 | 64 | [
"H"
] |
mp-22428 | mp-22428 | SrCeO3 | # generated using pymatgen
data_SrCeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04901600
_cell_length_b 6.20567500
_cell_length_c 8.66781000
_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_SrCeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04901600
_cell_length_b 6.20567500
_cell_length_c 8.66781000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.9793857768239995,
2.818077691275,
2.1669525000000003
],
[
2.954877776824,
0.284759808725,
6.5008574999999995
],
[
3.094138223176,
5.920915191275,
2.1669525000000003
],
[
0.06963022317599979,
3.387597308725,
6.5008574999999995
],
[
3.024508,
... | [
[
6.049016,
0,
3.703954041195563e-16
],
[
-3.799880012649376e-16,
6.205675,
3.799880012649376e-16
],
[
0,
0,
8.66781
]
] | [
38,
38,
38,
38,
58,
58,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.615491 | 2.3064 | 0.008514 | 62 | 62 | [
"Ce",
"O",
"Sr"
] |
mp-755001 | mp-755001 | Er2TeO6 | # generated using pymatgen
data_Er2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96990100
_cell_length_b 4.96990100
_cell_length_c 10.01958100
_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_Er2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96990100
_cell_length_b 4.96990100
_cell_length_c 10.01958100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4849505,
2.4849505,
3.3523313718180003
],
[
2.4849505,
2.4849505,
6.667249628182001
],
[
0,
0,
1.6574591281820001
],
[
0,
0,
8.362121871818001
],
[
2.4849505,
2.4849505,
3.043186675864615e-16
],
[
0,
0,
5.0097905
],
... | [
[
4.969901,
0,
3.043186675864615e-16
],
[
-3.043186675864615e-16,
4.969901,
3.043186675864615e-16
],
[
0,
0,
10.019581
]
] | [
68,
68,
68,
68,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.983674 | 2.4678 | 0.054223 | 136 | 136 | [
"Er",
"O",
"Te"
] |
mp-1220691 | mp-1220691 | Nb2CuS4 | # generated using pymatgen
data_Nb2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38653136
_cell_length_b 3.38653136
_cell_length_c 13.23894000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998743
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38653136
_cell_length_b 3.38653136
_cell_length_c 13.23894000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6932660017128205,
0.9776073342438858,
3.284422146719999
],
[
0,
0,
9.94771303812
],
[
1.6932660017128205,
0.9776073342438858,
6.164156375520001
],
[
1.6932660017128205,
0.9776073342438858,
8.373960523500001
],
[
0,
0,
4.89586592352
],... | [
[
3.3865320034256414,
0,
9.593264396768855e-16
],
[
-1.6932660017128205,
2.9328220027316574,
2.0736523951180665e-16
],
[
0,
0,
13.23894
]
] | [
41,
41,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.202501 | 0 | 0.002273 | 156 | 156 | [
"Cu",
"Nb",
"S"
] |
mp-22149 | mp-22149 | DyGeAu | # generated using pymatgen
data_DyGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48064441
_cell_length_b 4.48064441
_cell_length_c 7.32916400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000602
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48064441
_cell_length_b 4.48064441
_cell_length_c 7.32916400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
1.1560730127040006
],
[
0,
0,
4.820655012704
],
[
-6.839212160416607e-16,
2.586901334719159,
6.959327055396001
],
[
2.240322001147998,
1.2934506673595794,
3.294745055396001
],
[
-6.839212160416607e-16,
2.586901334719159,
2.687787667... | [
[
4.480644002295996,
0,
1.2692631440760544e-15
],
[
-2.240322001147999,
3.8803520020787383,
2.7436034174119906e-16
],
[
0,
0,
7.329164
]
] | [
66,
66,
32,
32,
79,
79
] | [
1,
1,
1
] | -0.829154 | 0 | 0 | 186 | 186 | [
"Dy",
"Ge",
"Au"
] |
mp-1205944 | mp-1205944 | Sr2TaVO6 | # generated using pymatgen
data_Sr2TaVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61032415
_cell_length_b 5.61051013
_cell_length_c 8.18742337
_cell_angle_alpha 89.97576292
_cell_angle_beta 89.97423019
_cell_angle_gamma 90.00070176
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2TaVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61041714
_cell_length_b 5.61041714
_cell_length_c 8.18742337
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.607822613374014,
2.805619496918061,
6.142042093128479
],
[
2.8052483913044868,
5.609219210370192,
2.0456792285001613
],
[
2.8053301166792144,
0.0012623646662065205,
6.141951552733023
],
[
0.002430496609536736,
2.8049237937242406,
2.0455803282206184
]... | [
[
5.610323582540175,
0,
0.0025233443673901893
],
[
0.00006978511422814381,
5.610509627584536,
-0.0023733402348607414
],
[
0,
0,
8.18742337
]
] | [
38,
38,
38,
38,
73,
73,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.273547 | 0 | 0 | 87 | 87 | [
"O",
"Sr",
"Ta",
"V"
] |
mp-31017 | mp-31017 | Ce4B2N5 | # generated using pymatgen
data_Ce4B2N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32165616
_cell_length_b 6.32165616
_cell_length_c 8.91975088
_cell_angle_alpha 52.41762118
_cell_angle_beta 52.41762118
_cell_angle_gamma 32.58087978
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce4B2N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.13571000
_cell_length_b 3.54653200
_cell_length_c 8.91975088
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.45054223
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.5800117325983978,
1.2025386682626062,
4.866810625441149
],
[
4.484716658006494,
4.855102369551001,
3.921759551424666
],
[
3.5638964628002983,
4.470351299034271,
7.5043746116070205
],
[
1.5008319278045943,
1.5872897387793374,
1.2841955652587942
],
[... | [
[
3.434889130501914,
0,
0.8828509975334676
],
[
1.6298392601029785,
6.057641037813608,
0.7822695497649153
],
[
0,
0,
7.123449629567433
]
] | [
58,
58,
58,
58,
5,
5,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.570017 | 0 | 0.006412 | 12 | 12 | [
"Ce",
"B",
"N"
] |
mp-1205802 | mp-1205802 | Rb2NaYbF6 | # generated using pymatgen
data_Rb2NaYbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33552402
_cell_length_b 6.33552402
_cell_length_c 6.33552402
_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_Rb2NaYbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95978399
_cell_length_b 8.95978399
_cell_length_c 8.95978399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8289082492021698,
1.2932334251788704,
3.1677620099999984
],
[
5.48672474760651,
3.879700275536611,
9.50328603
],
[
3.6578164984043395,
2.586466850357741,
6.335524019999999
],
[
0,
0,
0
],
[
5.52191294232116,
3.9045820866370526,
6.335524... | [
[
5.486724747606511,
0,
3.1677620099999992
],
[
1.8289082492021687,
5.172933700715482,
3.1677620100000006
],
[
0,
0,
6.335524019999999
]
] | [
37,
37,
11,
70,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.135747 | 0 | 0.049927 | 225 | 225 | [
"F",
"Na",
"Rb",
"Yb"
] |
mp-22416 | mp-22416 | SmTiO3 | # generated using pymatgen
data_SmTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43578100
_cell_length_b 5.74830000
_cell_length_c 7.79057900
_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_SmTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43578100
_cell_length_b 5.74830000
_cell_length_c 7.79057900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10085004489299967,
5.3676360774,
5.842934250000001
],
[
2.8187405448930005,
3.2548139226000004,
1.9476447500000005
],
[
2.6170404551070003,
2.4934860774,
5.842934250000001
],
[
5.3349309551070005,
0.38066392260000004,
1.9476447500000005
],
[
-1... | [
[
5.435781,
0,
3.3284559012579997e-16
],
[
-3.5198185977693653e-16,
5.7483,
3.5198185977693653e-16
],
[
0,
0,
7.790579
]
] | [
62,
62,
62,
62,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.591573 | 0 | 0.048608 | 62 | 62 | [
"O",
"Sm",
"Ti"
] |
mp-13811 | mp-13811 | Ba2MgUO6 | # generated using pymatgen
data_Ba2MgUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99504080
_cell_length_b 5.99504080
_cell_length_c 5.99504080
_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_Ba2MgUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47826801
_cell_length_b 8.47826801
_cell_length_c 8.47826801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.191857629524183,
3.6711977367916635,
8.992561199999999
],
[
1.7306192098413944,
1.2237325789305549,
2.9975203999999986
],
[
0,
0,
0
],
[
3.461238419682787,
2.447465157861109,
5.995040799999998
],
[
4.317323824215029,
1.2367775682219542,
... | [
[
5.191857629524183,
0,
2.9975204
],
[
1.7306192098413944,
4.894930315722218,
2.9975204
],
[
0,
0,
5.995040799999999
]
] | [
56,
56,
12,
92,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.460264 | 2.0589 | 0 | 225 | 225 | [
"Ba",
"Mg",
"U",
"O"
] |
mp-1221202 | mp-1221202 | Na4Br(ClO4)3 | # generated using pymatgen
data_Na4Br(ClO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72602839
_cell_length_b 6.72602839
_cell_length_c 6.72602866
_cell_angle_alpha 90.59809426
_cell_angle_beta 90.59809426
_cell_angle_gamma 90.59810016
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Na4Br(ClO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56155786
_cell_length_b 9.56155786
_cell_length_c 11.52757428
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
6.199092984399039,
6.264834174793658,
6.134718727530156
],
[
0.45237728970333146,
2.8731706962077306,
3.795009072518786
],
[
3.824742287791169,
0.4826604493841251,
2.8284684257302497
],
[
2.832930644688022,
3.8296209404678754,
0.4127386645791094
],
[... | [
[
6.72566193659546,
0,
-0.07020981211329065
],
[
-0.0709472569390667,
6.725287724112762,
-0.07020981211329065
],
[
0,
0,
6.72602866
]
] | [
11,
11,
11,
11,
35,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.060894 | 4.8747 | 0.030322 | 146 | 146 | [
"Br",
"Cl",
"Na",
"O"
] |
mp-20188 | mp-20188 | GdCuAs2 | # generated using pymatgen
data_GdCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92754700
_cell_length_b 3.92754700
_cell_length_c 9.92384100
_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_GdCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92754700
_cell_length_b 3.92754700
_cell_length_c 9.92384100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2024644655126976e-16,
1.9637735,
7.5655493486009995
],
[
1.9637735,
0,
2.358291651399
],
[
0,
0,
4.9619205
],
[
1.9637734999999998,
1.9637735,
4.9619205
],
[
1.9637734999999998,
1.9637735,
2.404928931025395e-16
],
[
0,
0,
... | [
[
3.927547,
0,
2.404928931025395e-16
],
[
-2.404928931025395e-16,
3.927547,
2.404928931025395e-16
],
[
0,
0,
9.923841
]
] | [
64,
64,
29,
29,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.833447 | 0 | 0 | 129 | 129 | [
"As",
"Cu",
"Gd"
] |
mp-2463 | mp-2463 | LuFe2 | # generated using pymatgen
data_LuFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05312789
_cell_length_b 5.05312789
_cell_length_c 5.05312789
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LuFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14620199
_cell_length_b 7.14620199
_cell_length_c 7.14620199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.9174247475411055,
2.0629308225877665,
5.053127889999999
],
[
1.4587123737705527,
1.0314654112938832,
2.526563945
],
[
2.917424747541106,
3.610128939528593,
7.579691835
],
[
5.105493308196935,
3.610128939528593,
6.3164098625000005
],
[
5.1054933... | [
[
4.376137121311658,
0,
2.526563945000001
],
[
1.458712373770553,
4.125861645175535,
2.5265639450000004
],
[
0,
0,
5.05312789
]
] | [
71,
71,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.175061 | 0 | 0 | 227 | 227 | [
"Lu",
"Fe"
] |
mp-22575 | mp-22575 | Sc3As2 | # generated using pymatgen
data_Sc3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84419400
_cell_length_b 10.33223500
_cell_length_c 10.45526500
_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_Sc3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84419400
_cell_length_b 10.33223500
_cell_length_c 10.45526500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9610484999999999,
1.367956917295,
0.5086068211900002
],
[
2.8831454999999995,
8.964278082705,
9.946658178810003
],
[
0.9610484999999998,
3.7981605827050005,
5.73623932119
],
[
2.8831454999999995,
6.534074417295001,
4.7190256788100005
],
[
0.961... | [
[
3.844194,
0,
2.35388993870073e-16
],
[
-6.326669260394127e-16,
10.332235,
6.326669260394127e-16
],
[
0,
0,
10.455265
]
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.154053 | 0 | 0.012035 | 62 | 62 | [
"As",
"Sc"
] |
mp-7140 | mp-7140 | SiC | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09200759
_cell_length_b 3.09200759
_cell_length_c 5.07334700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999117
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09200759
_cell_length_b 3.09200759
_cell_length_c 5.07334700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
1.5460040013380154,
0.8925856675016598,
2.538758645617001
],
[
-1.8844215087154952e-16,
1.7851713350033198,
0.002085145617001236
],
[
1.5460040013380154,
0.8925856675016598,
0.6320832293830004
],
[
-1.8844215087154952e-16,
1.7851713350033198,
3.168756729... | [
[
3.092008002676031,
0,
8.758945805499945e-16
],
[
-1.5460040013380156,
2.6777570025049795,
1.8933085990164106e-16
],
[
0,
0,
5.073347
]
] | [
14,
14,
6,
6
] | [
1,
1,
1
] | -0.200931 | 2.3029 | 0.00379 | 186 | 186 | [
"Si",
"C"
] |
mp-2728 | mp-2728 | MnIr | # generated using pymatgen
data_MnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.66294900
_cell_length_b 2.66294900
_cell_length_c 3.66444800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.66294900
_cell_length_b 2.66294900
_cell_length_c 3.66444800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
1.3314745,
1.3314745,
1.8322240000000003
],
[
0,
0,
0
]
] | [
[
2.662949,
0,
1.6305859845713225e-16
],
[
-1.6305859845713225e-16,
2.662949,
1.6305859845713225e-16
],
[
0,
0,
3.664448
]
] | [
25,
77
] | [
1,
1,
1
] | -0.157734 | 0 | 0 | 123 | 123 | [
"Mn",
"Ir"
] |
mp-30808 | mp-30808 | TbNi5 | # generated using pymatgen
data_TbNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87334066
_cell_length_b 4.87334066
_cell_length_c 3.94046700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000892
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87334066
_cell_length_b 4.87334066
_cell_length_c 3.94046700
_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
],
[
5.386076941711327e-16,
1.4068121445021755,
2.4366705490172658
],
[
1.077215388342265e-15,
2.8136242890043506,
4.3803452986576956e-7
],
[
1.9702335000000009,
2.110218216753263,
-1.2183348364741025
],
[
1.9702335000000009,
2.110218... | [
[
3.940467,
0,
2.412840149347887e-16
],
[
1.6158230825133976e-15,
4.220436433506526,
-2.436669672948206
],
[
0,
0,
4.87334066
]
] | [
65,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.324779 | 0 | 0 | 191 | 191 | [
"Tb",
"Ni"
] |
mp-1208964 | mp-1208964 | ScAgSn | # generated using pymatgen
data_ScAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38823600
_cell_length_b 7.19768693
_cell_length_c 7.19768693
_cell_angle_alpha 120.00000856
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19768646
_cell_length_b 7.19768646
_cell_length_c 4.38823600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6708959538064535e-16,
2.728780175589887,
5.622225232850694
],
[
-2.1459479839928285e-16,
3.5045990166093945,
2.0233818837581765
],
[
-3.8168439377992817e-16,
6.233379192199281,
-0.44791832407279025
],
[
2.1941179999999996,
4.7063134909359166,
4.480496... | [
[
4.388236,
0,
2.6870195856515924e-16
],
[
-3.816843937799282e-16,
6.233379192199282,
-3.5988425337319603
],
[
0,
0,
7.19768693
]
] | [
21,
21,
21,
47,
47,
47,
50,
50,
50
] | [
1,
1,
1
] | -0.460473 | 0 | 0.00026 | 189 | 189 | [
"Ag",
"Sc",
"Sn"
] |
mp-8948 | mp-8948 | CeAsPd | # generated using pymatgen
data_CeAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36437285
_cell_length_b 4.36437285
_cell_length_c 7.84985600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001282
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36437285
_cell_length_b 4.36437285
_cell_length_c 7.84985600
_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,
3.924928
],
[
0,
0,
0
],
[
5.046196052017624e-16,
2.5197720025469965,
5.887392
],
[
2.1821860021484887,
1.259886001273498,
1.9624640000000018
],
[
2.1821860021484887,
1.259886001273498,
5.887392000000001
],
[
5.0461960520176... | [
[
4.3643720042969765,
0,
1.2363259677075198e-15
],
[
-2.1821860021484882,
3.779658003820494,
2.672407620519056e-16
],
[
0,
0,
7.849856
]
] | [
58,
58,
33,
33,
46,
46
] | [
1,
1,
1
] | -1.10178 | 0 | 0 | 194 | 194 | [
"Ce",
"As",
"Pd"
] |
mp-1223228 | mp-1223228 | La2CuSi3 | # generated using pymatgen
data_La2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15021421
_cell_length_b 4.15021421
_cell_length_c 8.63175600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000338
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15021421
_cell_length_b 4.15021421
_cell_length_c 8.63175600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0751069989855124,
1.1980636660715522,
6.490018806012
],
[
2.0751069989855124,
1.1980636660715522,
2.1417371939880003
],
[
8.826193850611778e-16,
2.396127332143105,
8.631756
],
[
8.826193850611778e-16,
2.396127332143105,
4.3158780000000005
],
[
... | [
[
4.150213997971023,
0,
1.1756599419533981e-15
],
[
-2.07510699898551,
3.594190998214657,
2.54127327402618e-16
],
[
0,
0,
8.631756
]
] | [
57,
57,
29,
14,
14,
14
] | [
1,
1,
1
] | -0.634383 | 0 | 0 | 187 | 187 | [
"Cu",
"La",
"Si"
] |
mp-861903 | mp-861903 | LiBiRh2 | # generated using pymatgen
data_LiBiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49786239
_cell_length_b 4.49786239
_cell_length_c 4.49786239
_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_LiBiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36093799
_cell_length_b 6.36093799
_cell_length_c 6.36093799
_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
],
[
2.5968420616443924,
1.8362446314592054,
4.49786239
],
[
3.895263092466589,
2.754366947188808,
6.746793585
],
[
1.2984210308221966,
0.9181223157296027,
2.2489311950000004
]
] | [
[
3.8952630924665903,
0,
2.2489311949999995
],
[
1.298421030822196,
3.6724892629184107,
2.2489311949999995
],
[
0,
0,
4.49786239
]
] | [
3,
83,
45,
45
] | [
1,
1,
1
] | -0.281717 | 0 | 0 | 225 | 225 | [
"Bi",
"Li",
"Rh"
] |
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