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-570159 | mp-570159 | SmZnSn | # generated using pymatgen
data_SmZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55387077
_cell_length_b 4.55387077
_cell_length_c 16.30690900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001125
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55387077
_cell_length_b 4.55387077
_cell_length_c 16.30690900
_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,
8.1534545
],
[
0,
0,
0
],
[
0,
0,
4.076727250000002
],
[
0,
0,
12.23018175
],
[
2.2769349978214937,
1.3145893319696633,
13.725884057298002
],
[
1.5827839031355222e-16,
2.629178663939327,
5.572429557298
],
[
1... | [
[
4.5538699956429864,
0,
1.2900063797573688e-15
],
[
-2.276934997821494,
3.943767995908991,
2.788441631105596e-16
],
[
0,
0,
16.306909
]
] | [
62,
62,
62,
62,
30,
30,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.633118 | 0 | 0 | 194 | 194 | [
"Sm",
"Sn",
"Zn"
] |
mp-559868 | mp-559868 | NaLa(CO3)2 | # generated using pymatgen
data_NaLa(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21558000
_cell_length_b 6.50422900
_cell_length_c 7.28392700
_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_NaLa(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21558000
_cell_length_b 6.50422900
_cell_length_c 7.28392700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.60779,
0.11252316169999999,
5.1173156299230005
],
[
2.6077899999999996,
6.3917058383,
1.4753521299230006
],
[
-2.518267854902463e-16,
4.1126435093869995,
3.663662318533
],
[
-1.4644237579832313e-16,
2.3915854906129996,
0.021698818533000146
],
[
... | [
[
5.21558,
0,
3.193621676348476e-16
],
[
-3.982691612885695e-16,
6.504229,
3.982691612885695e-16
],
[
0,
0,
7.283927
]
] | [
11,
11,
57,
57,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.564619 | 3.8586 | 0 | 26 | 26 | [
"C",
"La",
"Na",
"O"
] |
mp-1068422 | mp-1068422 | EuGe3Pd | # generated using pymatgen
data_EuGe3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07117106
_cell_length_b 6.07117106
_cell_length_c 6.07117106
_cell_angle_alpha 136.82123595
_cell_angle_beta 136.82123595
_cell_angle_gamma 62.71321467
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_EuGe3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46780200
_cell_length_b 4.46780200
_cell_length_c 10.36889400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.502463346942367,
4.101508630644217,
2.779833443439783
],
[
0.5791171221045264,
3.110619163087716,
1.4634752029212825
],
[
2.981562415877985,
1.0590626891843113,
1.4634752030755138
],
[
1.433772108926754,
1.6789979213554942,
3.623256587137634
],
[
... | [
[
4.154361966663743,
0,
-1.6439377599055998
],
[
-0.6505286208831753,
4.10311294780681,
-1.6439377602140628
],
[
0,
0,
6.07117106
]
] | [
63,
32,
32,
32,
46
] | [
1,
1,
1
] | -0.580225 | 0 | 0 | 107 | 107 | [
"Eu",
"Ge",
"Pd"
] |
mp-1219074 | mp-1219074 | SmDyC4 | # generated using pymatgen
data_SmDyC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71237400
_cell_length_b 4.11463633
_cell_length_c 6.68065008
_cell_angle_alpha 84.27130143
_cell_angle_beta 73.86835454
_cell_angle_gamma 63.18455609
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmDyC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34433168
_cell_length_b 3.71237400
_cell_length_c 7.29844423
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.48744589
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.659464517715751,
1.8352691005983797,
4.166432898947661
],
[
1.4012682497905165,
1.4727263719279744,
1.8358869818431596
],
[
4.089911512293007,
3.338152614387387,
5.901436908506668
],
[
3.917660785640984,
2.1978118292687845,
... | [
[
3.5662023989110696,
0,
1.031465542748246
],
[
1.752726636520432,
3.6705382011967593,
0.6207501746619957
],
[
0,
0,
6.680650080485081
]
] | [
62,
66,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.17075 | 0 | 0.038941 | 12 | 12 | [
"C",
"Dy",
"Sm"
] |
mp-753990 | mp-753990 | BaY2F8 | # generated using pymatgen
data_BaY2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45542900
_cell_length_b 5.45542900
_cell_length_c 6.36952300
_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_BaY2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45542900
_cell_length_b 5.45542900
_cell_length_c 6.36952300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7277145,
2.7277145,
3.1847615000000005
],
[
2.7277145,
0,
1.6702434157064113e-16
],
[
-1.6702434157064113e-16,
2.7277145,
1.6702434157064113e-16
],
[
4.071866740452,
4.071866740452,
1.2777772699840007
],
[
4.071866740452,
1.383562259548,
... | [
[
5.455429,
0,
3.3404868314128225e-16
],
[
-3.3404868314128225e-16,
5.455429,
3.3404868314128225e-16
],
[
0,
0,
6.369523
]
] | [
56,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.311978 | 6.2842 | 0.072815 | 123 | 123 | [
"Ba",
"F",
"Y"
] |
mp-1224285 | mp-1224285 | HfTaC2 | # generated using pymatgen
data_HfTaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59717639
_cell_length_b 5.59717639
_cell_length_c 5.59717650
_cell_angle_alpha 33.40581120
_cell_angle_beta 33.40581120
_cell_angle_gamma 33.40580288
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfTaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21735840
_cell_length_b 3.21735840
_cell_length_c 15.83986325
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.2418407323750658,
1.3720906709535878,
3.7232865276213394
],
[
1.1071689151351443,
0.6776289313011646,
1.9074707855522404
],
[
3.3765125496149877,
2.066552410606011,
5.539102269690438
]
] | [
[
3.0816117215136902,
0,
0.9246982776213393
],
[
1.4020697432364413,
2.744181341907176,
0.9246982776213393
],
[
0,
0,
5.5971765
]
] | [
72,
73,
6,
6
] | [
1,
1,
1
] | -0.806087 | 0 | 0 | 166 | 166 | [
"C",
"Hf",
"Ta"
] |
mp-1187072 | mp-1187072 | Sr2CdGa | # generated using pymatgen
data_Sr2CdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63825168
_cell_length_b 5.63825168
_cell_length_c 5.63825168
_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_Sr2CdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97369199
_cell_length_b 7.97369199
_cell_length_c 7.97369199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.8828691878102894,
3.452709914347505,
8.457377519999998
],
[
1.6276230626034296,
1.1509033047825004,
2.819125839999999
],
[
3.2552461252068596,
2.301806609565004,
5.638251679999999
],
[
0,
0,
0
]
] | [
[
4.8828691878102894,
0,
2.8191258399999994
],
[
1.6276230626034307,
4.603613219130006,
2.819125839999999
],
[
0,
0,
5.63825168
]
] | [
38,
38,
48,
31
] | [
1,
1,
1
] | -0.348269 | 0 | 0.021436 | 225 | 225 | [
"Cd",
"Ga",
"Sr"
] |
mp-27941 | mp-27941 | AgClO3 | # generated using pymatgen
data_AgClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36708786
_cell_length_b 7.36708786
_cell_length_c 7.36708786
_cell_angle_alpha 107.88482220
_cell_angle_beta 107.88482220
_cell_angle_gamma 112.69285191
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_AgClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67250800
_cell_length_b 8.67250800
_cell_length_c 8.16524000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3146993231589925,
4.176874969629402,
-3.179185596646301
],
[
0.9798101911102824,
1.7680675072091123,
-1.3457464716297862
],
[
4.329166958364454,
1.4862356192096282,
1.4210778958466004
],
[
-1.0346574440951795,
4.4587068576288855,
1.4210778958773114
]... | [
[
7.011079159594271,
0,
-2.2624660341687552
],
[
-3.7165696453249963,
5.944942476838514,
-2.262466034107333
],
[
0,
0,
7.36708786
]
] | [
47,
47,
47,
47,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.409322 | 2.6499 | 0.038284 | 87 | 87 | [
"Ag",
"Cl",
"O"
] |
mp-1101383 | mp-1101383 | ScBiO3 | # generated using pymatgen
data_ScBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01484032
_cell_length_b 6.01484032
_cell_length_c 6.01484077
_cell_angle_alpha 56.62642017
_cell_angle_beta 56.62642017
_cell_angle_gamma 56.62642390
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70557193
_cell_length_b 5.70557193
_cell_length_c 15.09781774
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.794000623899271,
3.9980584117487092,
7.2898353765278765
],
[
1.0115577852625917,
0.698009436805561,
4.137211131725262
],
[
4.334793623157239,
2.9911557200687944,
3.9835401319424086
],
[
2.4707647860046236,
1.704912128485477,
7.443506376310729
],
[
... | [
[
5.023002844755454,
0,
2.706102869126568
],
[
1.7825555644064086,
4.696067848554271,
2.706102869126568
],
[
0,
0,
6.01484077
]
] | [
21,
21,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.731645 | 2.3366 | 0.073585 | 148 | 148 | [
"Bi",
"O",
"Sc"
] |
mp-1112461 | mp-1112461 | K2MnAgF6 | # generated using pymatgen
data_K2MnAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12724200
_cell_length_b 6.12724180
_cell_length_c 6.12724176
_cell_angle_alpha 60.00000220
_cell_angle_beta 59.99999873
_cell_angle_gamma 59.99999894
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2MnAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66522853
_cell_length_b 8.66522853
_cell_length_c 8.66522853
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.306347295128214,
3.7521539970595272,
9.19086271877089
],
[
1.7687824317094043,
1.2507179990198414,
3.0636209062569626
],
[
0,
0,
0
],
[
3.537564863418808,
2.5014359980396854,
6.127241812513926
],
[
2.5711022117193654,
3.8682206273685695,
... | [
[
5.306347168871671,
0,
3.063620700914987
],
[
1.768782557965948,
5.00287199607937,
3.063621122282886
],
[
0,
0,
6.12724180182998
]
] | [
19,
19,
25,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.598506 | 0 | 0.014204 | 225 | 225 | [
"Ag",
"F",
"K",
"Mn"
] |
mp-23501 | mp-23501 | FeBiO3 | # generated using pymatgen
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61564328
_cell_length_b 5.61562901
_cell_length_c 5.70514013
_cell_angle_alpha 60.51083391
_cell_angle_beta 119.48936365
_cell_angle_gamma 120.00101486
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61559664
_cell_length_b 5.61559664
_cell_length_c 14.08162804
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.660126538277657,
3.590288815410033,
3.167409688598202
],
[
3.0475164039922595,
1.291741594454882,
6.019419081893806
],
[
6.491582070900576,
2.305222175384987,
5.633048477479674
],
[
4.878851293037628,
0.006684148581943553,
2.780451383848105
],
[
... | [
[
4.888234984756463,
0,
2.763975501304
],
[
3.225266026326508,
4.597076053606088,
0.0005147763047381703
],
[
0,
0,
5.704557442823462
]
] | [
26,
26,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.672779 | 1.3197 | 0.001633 | 161 | 161 | [
"Bi",
"Fe",
"O"
] |
mp-570769 | mp-570769 | CaInCu4 | # generated using pymatgen
data_CaInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13288954
_cell_length_b 5.13288954
_cell_length_c 5.13288954
_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_CaInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25900200
_cell_length_b 7.25900200
_cell_length_c 7.25900200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.445212736459421,
3.1432400697672658,
7.699334309999999
],
[
2.963472194164456,
3.659058338176353,
5.132889539999999
],
[
2.226401098169068,
1.5743064573965944,
6.4095341270544886
],
[
2.226401098169068,
1.574306457396594,
3... | [
[
4.445212736459422,
0,
2.5664447699999995
],
[
1.481737578819806,
4.190986759689688,
2.56644477
],
[
0,
0,
5.132889539999999
]
] | [
20,
49,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.167982 | 0 | 0 | 216 | 216 | [
"Ca",
"In",
"Cu"
] |
mp-1226895 | mp-1226895 | Ce2SbAu3 | # generated using pymatgen
data_Ce2SbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59702600
_cell_length_b 4.79773400
_cell_length_c 8.43998300
_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_Ce2SbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59702600
_cell_length_b 4.79773400
_cell_length_c 8.43998300
_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,
8.300233761486
],
[
-1.4688823965651069e-16,
2.398867,
4.375261867251
],
[
1.798513,
0,
2.814092891792
],
[
1.7985129999999998,
2.398867,
7.039815140249001
],
[
1.7985129999999998,
2.398867,
1.3695729213760002
],
[
1.798513,... | [
[
3.597026,
0,
2.2025431886749037e-16
],
[
-2.9377647931302137e-16,
4.797734,
2.9377647931302137e-16
],
[
0,
0,
8.439983
]
] | [
58,
58,
51,
79,
79,
79
] | [
1,
1,
1
] | -0.750267 | 0 | 0.035884 | 25 | 25 | [
"Au",
"Ce",
"Sb"
] |
mp-20012 | mp-20012 | InSb | # generated using pymatgen
data_InSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69039626
_cell_length_b 4.69039626
_cell_length_c 4.69039626
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | # generated using pymatgen
data_InSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63322200
_cell_length_b 6.63322200
_cell_length_c 6.63322200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | [
[
0,
0,
0
],
[
4.06200231497552,
2.872269382114646,
7.035594389999999
]
] | [
[
4.062002314975521,
0,
2.3451981299999995
],
[
1.3540007716585063,
3.8296925094861938,
2.3451981299999995
],
[
0,
0,
4.69039626
]
] | [
49,
51
] | [
1,
1,
1
] | -0.209053 | 0 | 0 | 216 | 216 | [
"In",
"Sb"
] |
mp-864607 | mp-864607 | ZrCdPd2 | # generated using pymatgen
data_ZrCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67888032
_cell_length_b 4.67888032
_cell_length_c 4.67888032
_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_ZrCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61693601
_cell_length_b 6.61693601
_cell_length_c 6.61693601
_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
],
[
2.7013528122580417,
1.910144891925011,
4.678880319999999
],
[
4.052029218387063,
2.8652173378875174,
7.018320479999999
],
[
1.3506764061290208,
0.9550724459625055,
2.3394401599999997
]
] | [
[
4.052029218387064,
0,
2.3394401599999997
],
[
1.35067640612902,
3.820289783850024,
2.33944016
],
[
0,
0,
4.678880319999999
]
] | [
40,
48,
46,
46
] | [
1,
1,
1
] | -0.586768 | 0 | 0 | 225 | 225 | [
"Zr",
"Cd",
"Pd"
] |
mp-865579 | mp-865579 | Li2ErIn | # generated using pymatgen
data_Li2ErIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84037926
_cell_length_b 4.84037926
_cell_length_c 4.84037926
_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_Li2ErIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84533000
_cell_length_b 6.84533000
_cell_length_c 6.84533000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3972971343704406,
0.9880382790458693,
2.4201896299999994
],
[
4.191891403111322,
2.9641148371376076,
7.260568889999999
],
[
2.7945942687408816,
1.976076558091738,
4.840379259999999
],
[
0,
0,
0
]
] | [
[
4.191891403111322,
0,
2.4201896299999994
],
[
1.39729713437044,
3.952153116183477,
2.4201896299999994
],
[
0,
0,
4.84037926
]
] | [
3,
3,
68,
49
] | [
1,
1,
1
] | -0.269369 | 0 | 0 | 225 | 225 | [
"Er",
"In",
"Li"
] |
mp-1095443 | mp-1095443 | ScFe2 | # generated using pymatgen
data_ScFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93847182
_cell_length_b 4.93847182
_cell_length_c 8.08945200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999759
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93847182
_cell_length_b 4.93847182
_cell_length_c 8.08945200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.469235999947195,
1.4256140000208442,
4.552735496148
],
[
7.794331106501559e-16,
2.8512280000416887,
3.5367165038520003
],
[
7.794331106501559e-16,
2.8512280000416887,
0.5080094961480011
],
[
2.469235999947195,
1.4256140000208442,
7.581442503852
],
... | [
[
4.938471999894389,
0,
1.3989552605173535e-15
],
[
-2.4692359999471933,
4.2768420000625325,
3.0239418535212015e-16
],
[
0,
0,
8.089452
]
] | [
21,
21,
21,
21,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.256745 | 0 | 0.01713 | 194 | 194 | [
"Fe",
"Sc"
] |
mp-842 | mp-842 | CaPt2 | # generated using pymatgen
data_CaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46184976
_cell_length_b 5.46184976
_cell_length_c 5.46184976
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72422201
_cell_length_b 7.72422201
_cell_length_c 7.72422201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
4.730100643813939,
3.3446862409356912,
8.19277464
],
[
2.3650503219069687,
1.6723431204678458,
6.8273122
],
[
4.730100643813938,
1.6723431204678463,
5.46184976
],
[
3.153400429209292,
3.9021339477583066,
5.46184976
],
[
... | [
[
4.730100643813939,
0,
2.7309248800000003
],
[
1.5767002146046465,
4.459581654580921,
2.7309248800000003
],
[
0,
0,
5.46184976
]
] | [
20,
20,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.932069 | 0 | 0 | 227 | 227 | [
"Ca",
"Pt"
] |
mp-7565 | mp-7565 | SbRu | # generated using pymatgen
data_SbRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79916600
_cell_length_b 5.95901700
_cell_length_c 6.66025500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb... | # generated using pymatgen
data_SbRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79916600
_cell_length_b 5.95901700
_cell_length_c 6.66025500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb... | [
[
2.8493744999999997,
4.765509321138,
3.8629878615300006
],
[
0.9497914999999999,
1.193507678862,
2.79726713847
],
[
2.8493745,
1.7860008211379998,
6.12739463847
],
[
0.9497914999999998,
4.173016178862,
0.5328603615300003
],
[
2.8493744999999997,
... | [
[
3.799166,
0,
2.3263182406647267e-16
],
[
-3.6488455475573316e-16,
5.959017,
3.6488455475573316e-16
],
[
0,
0,
6.660255
]
] | [
51,
51,
51,
51,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.23734 | 0 | 0.049016 | 62 | 62 | [
"Sb",
"Ru"
] |
mp-1006323 | mp-1006323 | CeLu3 | # generated using pymatgen
data_CeLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00035229
_cell_length_b 7.00035229
_cell_length_c 5.57333600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000272
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00035229
_cell_length_b 7.00035229
_cell_length_c 5.57333600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3933340000000016,
4.041655168277905,
1.9186931872932432e-7
],
[
4.180002000000001,
2.0208275841389525,
3.5001762409346595
],
[
4.180002000000002,
5.050290632073338,
-1.7470076777401733
],
[
4.180002000000001,
2.0243842406870374,
9.610350496494475e-8
... | [
[
5.573336,
0,
3.4126840464863565e-16
],
[
2.3210631703687673e-15,
6.062482752416856,
-3.500175857196021
],
[
0,
0,
7.0003522899999995
]
] | [
58,
58,
71,
71,
71,
71,
71,
71
] | [
1,
1,
1
] | 0.053123 | 0 | 0.053123 | 194 | 194 | [
"Ce",
"Lu"
] |
mp-1185275 | mp-1185275 | LiPb3 | # generated using pymatgen
data_LiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99306526
_cell_length_b 5.99306526
_cell_length_c 5.99306526
_cell_angle_alpha 132.77823351
_cell_angle_beta 132.77823351
_cell_angle_gamma 69.00263422
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80072200
_cell_length_b 4.80072200
_cell_length_c 9.87792799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
3.0890067589098242,
1.079448810740391,
1.0737326356907904
],
[
0.46934515716690706,
3.2383464322211735,
1.0737326357002066
],
[
1.7791759580383657,
2.1588976214807825,
-1.9227999943045013
]
] | [
[
4.398837559781283,
0,
-1.9227999943139178
],
[
-0.8404856437045516,
4.317795242961565,
-1.922799994295085
],
[
0,
0,
5.99306526
]
] | [
3,
82,
82,
82
] | [
1,
1,
1
] | -0.115559 | 0 | 0.020381 | 139 | 139 | [
"Li",
"Pb"
] |
mp-1079627 | mp-1079627 | PrAlH6 | # generated using pymatgen
data_PrAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27796619
_cell_length_b 4.27796619
_cell_length_c 4.27796547
_cell_angle_alpha 98.43572773
_cell_angle_beta 98.43572773
_cell_angle_gamma 98.43574311
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47854136
_cell_length_b 6.47854136
_cell_length_c 6.22851893
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7520841984832685,
2.084338268730145,
1.5114056201326749
],
[
0,
0,
0
],
[
-0.25229078579036773,
2.936353222838967,
2.532695988085201
],
[
2.468283656297274,
2.936353222838967,
-0.621106772981512
],
[
2.936007210964747,
0.25628606484652094,
... | [
[
4.231683079777823,
0,
-0.6275771148673251
],
[
-0.7275146828112862,
4.16867653746029,
-0.6275771148673251
],
[
0,
0,
4.27796547
]
] | [
59,
13,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.411972 | 2.4529 | 0 | 166 | 166 | [
"Al",
"H",
"Pr"
] |
mp-755441 | mp-755441 | SrTaNO2 | # generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17919700
_cell_length_b 5.73044200
_cell_length_c 5.74053942
_cell_angle_alpha 89.17061770
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73044200
_cell_length_b 8.17919700
_cell_length_c 5.74053942
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.82938230
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.041949004794818674,
5.706657837384864,
3.519585295741933e-16
],
[
2.8661946158445466,
2.806582863637561,
3.498632785017016e-16
],
[
2.754042960876031,
2.818935210209035,
4.0895985
],
[
5.558854982158905,
5.713264506020443,
4.089598500000001
],
[
... | [
[
5.730442,
0,
3.5088837264997786e-16
],
[
-0.083094000240212,
5.739937997896669,
3.5150666130411016e-16
],
[
0,
0,
8.179197
]
] | [
38,
38,
38,
38,
73,
73,
73,
73,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.74707 | 0.982 | 0.003115 | 6 | 6 | [
"Sr",
"Ta",
"N",
"O"
] |
mp-1104462 | mp-1104462 | Ca(Al2Fe)4 | # generated using pymatgen
data_Ca(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09987300
_cell_length_b 6.70165197
_cell_length_c 6.70165197
_cell_angle_alpha 81.67572578
_cell_angle_beta 67.63573635
_cell_angle_gamma 67.63573635
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76469800
_cell_length_b 8.76469800
_cell_length_c 5.09987300
_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
],
[
3.1550224538653517,
4.1032362610131194,
5.7350750428130945
],
[
3.9193945452126777,
2.0943411302532544,
3.877282010028095
],
[
1.5612552417093954,
4.1032362610131194,
2.9070469843036273
],
[
0.796883449925483,
2.0943411302532544,... | [
[
4.716278307443152,
0,
1.9404699283601783
],
[
2.358138691634877,
6.197577391266373,
0.9702347743115165
],
[
0,
0,
6.701652350169495
]
] | [
20,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.348561 | 0 | 0 | 139 | 139 | [
"Al",
"Ca",
"Fe"
] |
mp-1223096 | mp-1223096 | La2TiCo16 | # generated using pymatgen
data_La2TiCo16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38763665
_cell_length_b 6.38763701
_cell_length_c 6.38763665
_cell_angle_alpha 83.14700373
_cell_angle_beta 83.14700736
_cell_angle_gamma 83.14700373
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2TiCo16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47741993
_cell_length_b 8.47741993
_cell_length_c 12.31329300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.4237546815157693,
2.1777862795403085,
2.732484615388678
],
[
4.5522941212745245,
4.090316463687525,
5.1321504383140795
],
[
6.365357142455808,
5.719385528136409,
7.176155489604887
],
[
0.2062547451541094,
1.817481922507846,
4.772788557796854
],
[
... | [
[
6.342000949337395,
0,
0.7621879887044248
],
[
0.6760720747209601,
6.305862246359031,
0.7621875439480562
],
[
0,
0,
6.38763665
]
] | [
57,
57,
22,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.088597 | 0 | 0.002111 | 160 | 160 | [
"Co",
"La",
"Ti"
] |
mp-19212 | mp-19212 | Rb2MoO4 | # generated using pymatgen
data_Rb2MoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28569477
_cell_length_b 7.28569477
_cell_length_c 8.03918948
_cell_angle_alpha 66.92580853
_cell_angle_beta 66.92580853
_cell_angle_gamma 52.34766551
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2MoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.07723800
_cell_length_b 6.42738200
_cell_length_c 8.03918948
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.89365920
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.213691000613615,
4.041505822763272,
0.06483080883882904
],
[
-9.939093655862334e-16,
1.8406758030878314,
5.118929149236301
],
[
-2.135394466194726e-15,
5.7251979626203875,
3.342940537755462
],
[
3.2136910006136157,
0.1569836632307151,
1.840819420319668... | [
[
6.427382001227232,
0,
3.9356363973501197e-16
],
[
-3.2136910006136192,
5.882181625851102,
-2.8554295219248687
],
[
0,
0,
8.03918948
]
] | [
37,
37,
37,
37,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.199643 | 4.4507 | 0 | 12 | 12 | [
"Mo",
"O",
"Rb"
] |
mp-779389 | mp-779389 | CsClO3 | # generated using pymatgen
data_CsClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15097500
_cell_length_b 5.21269800
_cell_length_c 7.84300374
_cell_angle_alpha 69.89401204
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21269800
_cell_length_b 6.15097500
_cell_length_c 7.78312794
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.86509234
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.186159393651196,
1.5377437499999993,
1.1486089160311659
],
[
1.7465256635861361,
4.61323125,
4.949040286059877
],
[
4.694421570917598,
1.5377437499999993,
4.796779359832047
],
[
0.2382634863197345,
4.61323125,
1.3008698422589946
],
[
4.18897919... | [
[
4.932685057237332,
0,
-1.6854787347550644
],
[
-3.7663859226926952e-16,
6.150975,
3.7663859226926952e-16
],
[
0,
0,
7.783127936846105
]
] | [
55,
55,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.156836 | 5.5877 | 0.064178 | 11 | 11 | [
"Cl",
"Cs",
"O"
] |
mp-1205885 | mp-1205885 | Ba2NdPuO6 | # generated using pymatgen
data_Ba2NdPuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31114864
_cell_length_b 6.31114864
_cell_length_c 6.31114864
_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_Ba2NdPuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92531200
_cell_length_b 8.92531200
_cell_length_c 8.92531200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8218716830998705,
1.2882578215716691,
3.155574320000001
],
[
5.465615049299609,
3.864773464715001,
9.46672296
],
[
3.64374336619974,
2.576515643143335,
6.311148640000001
],
[
0,
0,
0
],
[
5.545529628807103,
3.9212816058004214,
6.3111486... | [
[
5.46561504929961,
0,
3.155574320000001
],
[
1.8218716830998687,
5.153031286286668,
3.1555743200000004
],
[
0,
0,
6.31114864
]
] | [
56,
56,
60,
94,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.389093 | 0 | 0 | 225 | 225 | [
"Ba",
"Nd",
"O",
"Pu"
] |
mp-755988 | mp-755988 | Hf3N4 | # generated using pymatgen
data_Hf3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41541861
_cell_length_b 6.41541861
_cell_length_c 6.41541861
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_Hf3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07277201
_cell_length_b 9.07277201
_cell_length_c 9.07277201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
3.703943661447634,
4.583396440249468,
6.4154186100000015
],
[
5.555915492171452,
1.964312760106916,
6.4154186100000015
],
[
5.555915492171453,
3.928625520213829,
9.623127915000001
],
[
2.7779577460857268,
1.9643127601069148,
4.811563957500001
],
[
... | [
[
5.555915492171453,
0,
3.207709305000001
],
[
1.8519718307238175,
5.238167360285105,
3.2077093050000007
],
[
0,
0,
6.41541861
]
] | [
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.854509 | 0.9615 | 0.015741 | 227 | 227 | [
"Hf",
"N"
] |
mp-644409 | mp-644409 | LiAlPHO5 | # generated using pymatgen
data_LiAlPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09262500
_cell_length_b 5.26167953
_cell_length_c 7.11300460
_cell_angle_alpha 106.74779175
_cell_angle_beta 109.21955959
_cell_angle_gamma 97.91435618
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiAlPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09262500
_cell_length_b 5.26167953
_cell_length_c 7.11300460
_cell_angle_alpha 106.74779175
_cell_angle_beta 109.21955959
_cell_angle_gamma 97.91435618
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.09583093197202,
1.9182224062825255,
0.37324602495233855
],
[
0.4171149417434351,
2.9507825491768935,
3.5471201358459603
],
[
0,
0,
0
],
[
0,
0,
3.5565023
],
[
0.7398381499877272,
3.131446978049216,
0.36311147932847326
],
[
2.773... | [
[
4.808782692165482,
0,
-1.676436223109814
],
[
-1.295836818450027,
4.8690049554594195,
-1.5162022160918869
],
[
0,
0,
7.1130046
]
] | [
3,
3,
13,
13,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.736159 | 5.7423 | 0.001127 | 2 | 2 | [
"Al",
"H",
"Li",
"O",
"P"
] |
mp-1103787 | mp-1103787 | Si7(Ni2Au)2 | # generated using pymatgen
data_Si7(Ni2Au)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70413606
_cell_length_b 6.70413606
_cell_length_c 7.99665306
_cell_angle_alpha 70.96763713
_cell_angle_beta 70.96763713
_cell_angle_gamma 32.80734909
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Si7(Ni2Au)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.86250000
_cell_length_b 3.78653600
_cell_length_c 7.99665306
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.87316343
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.8932680007161238,
4.0529341237158425,
3.142124787651856
],
[
-4.1698907728197715e-16,
1.9953185605340351,
2.6682949691710007
],
[
1.8932680007161236,
0.06078493947671062,
2.6555237094236905
],
[
-4.123271339356142e-16,
5.987467744773167,
3.154896047399... | [
[
3.786536001432247,
0,
2.3185845970051095e-16
],
[
-1.8932680007161236,
6.048252684249878,
-2.1862333031771435
],
[
0,
0,
7.99665306
]
] | [
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
79,
79
] | [
1,
1,
1
] | -0.294515 | 0 | 0.021076 | 12 | 12 | [
"Au",
"Ni",
"Si"
] |
mp-1221387 | mp-1221387 | MoW | # generated using pymatgen
data_MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75668148
_cell_length_b 2.75668148
_cell_length_c 4.50038200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.64131655
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | # generated using pymatgen
data_MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17645600
_cell_length_b 4.50636200
_cell_length_c 4.50038200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW... | [
[
0,
0,
0
],
[
0.9150379514808485,
1.2981424119464422,
2.250191
]
] | [
[
2.75668148,
0,
1.6879805753753943e-16
],
[
-0.9266055770383026,
2.5962848238928844,
1.6879805753753943e-16
],
[
0,
0,
4.500382
]
] | [
42,
74
] | [
1,
1,
1
] | -0.005775 | 0 | 0 | 65 | 65 | [
"Mo",
"W"
] |
mp-1105850 | mp-1105850 | Y2SnAu2 | # generated using pymatgen
data_Y2SnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95482600
_cell_length_b 7.95482600
_cell_length_c 7.58494900
_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_Y2SnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95482600
_cell_length_b 7.95482600
_cell_length_c 7.58494900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7924744999999995,
6.700731771448,
1.2540942285520005
],
[
3.7924745,
1.2540942285519998,
6.700731771448
],
[
-1.6675518082558468e-16,
2.723318771447999,
2.7233187714479996
],
[
-3.203374291081223e-16,
5.231507228552,
5.231507228552
],
[
3.79247... | [
[
7.584949,
0,
4.644441757272959e-16
],
[
-4.870926099337071e-16,
7.954826,
4.870926099337071e-16
],
[
0,
0,
7.954826
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
50,
50,
50,
50,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.842311 | 0 | 0.010434 | 136 | 136 | [
"Au",
"Sn",
"Y"
] |
mp-865144 | mp-865144 | CdAu3 | # generated using pymatgen
data_CdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93838005
_cell_length_b 5.93838005
_cell_length_c 4.91187200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000060
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93838005
_cell_length_b 5.93838005
_cell_length_c 4.91187200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2279680000000013,
3.428525299688947,
3.59034332275987e-8
],
[
3.6839040000000005,
1.714262649844474,
2.969190042951717
],
[
3.683904000000002,
4.287424029403174,
-1.4876562025179751
],
[
3.6839040000000005,
1.7107278402604944,
1.7914700788457485e-8
]... | [
[
4.911872,
0,
3.007654161310754e-16
],
[
1.9689516968802364e-15,
5.142787949533421,
-2.9691899711448504
],
[
0,
0,
5.93838005
]
] | [
48,
48,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.125308 | 0 | 0.004825 | 194 | 194 | [
"Au",
"Cd"
] |
mp-1226776 | mp-1226776 | Ce2UO6 | # generated using pymatgen
data_Ce2UO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87151892
_cell_length_b 3.87151892
_cell_length_c 9.38127000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001570
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2UO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87151892
_cell_length_b 3.87151892
_cell_length_c 9.38127000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9357590006337766,
1.1176113337224218,
3.131899464420001
],
[
8.046539731756065e-16,
2.235222667444843,
6.2493705355800016
],
[
0,
0,
0
],
[
0,
0,
7.20910260039
],
[
1.9357590006337766,
1.1176113337224218,
0.6662671766699998
],
[
... | [
[
3.8715180012675523,
0,
1.0967117914562839e-15
],
[
-1.9357590006337755,
3.3528340011672655,
2.370621626608209e-16
],
[
0,
0,
9.38127
]
] | [
58,
58,
92,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.933096 | 0 | 0.032957 | 164 | 164 | [
"Ce",
"O",
"U"
] |
mp-18962 | mp-18962 | Sr2CaMoO6 | # generated using pymatgen
data_Sr2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90686882
_cell_length_b 5.90686882
_cell_length_c 5.90686882
_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_Sr2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35357400
_cell_length_b 8.35357400
_cell_length_c 8.35357400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.115498454942209,
3.6172036466389432,
8.860303229999998
],
[
1.705166151647401,
1.2057345488796483,
2.9534344099999985
],
[
3.4103323032948047,
2.4114690977592956,
5.906868819999998
],
[
0,
0,
0
],
[
4.324291129580904,
1.1189361301748995,
... | [
[
5.11549845494221,
0,
2.953434409999999
],
[
1.7051661516474024,
4.822938195518591,
2.953434409999999
],
[
0,
0,
5.906868819999999
]
] | [
38,
38,
20,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.847278 | 2.2698 | 0.072804 | 225 | 225 | [
"Sr",
"Ca",
"Mo",
"O"
] |
mp-676599 | mp-676599 | Cu8NO11 | # generated using pymatgen
data_Cu8NO11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94565887
_cell_length_b 6.81702311
_cell_length_c 6.54403999
_cell_angle_alpha 62.60415246
_cell_angle_beta 60.62238080
_cell_angle_gamma 56.77346675
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu8NO11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06135600
_cell_length_b 9.44402800
_cell_length_c 10.18720000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0333317215011597,
5.4935462065265215,
2.287822749227015
],
[
1.0504746239262241,
5.4618624060365395,
-1.1384089755569953
],
[
4.835509123085376,
2.7483248281222696,
-1.1384089753881437
],
[
0.476590383809081,
0.6647820403953367,
0.9195991719318509
],... | [
[
5.810117624923054,
0,
-3.011144719540295
],
[
-1.8652575203889303,
5.502570422018632,
-3.0111447198826937
],
[
0,
0,
6.81702311
]
] | [
29,
29,
29,
29,
29,
29,
29,
29,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.86094 | 0 | 0.036161 | 42 | 42 | [
"Cu",
"N",
"O"
] |
mp-1188181 | mp-1188181 | BaEu2PtO5 | # generated using pymatgen
data_BaEu2PtO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97427300
_cell_length_b 6.81615400
_cell_length_c 6.81615400
_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_BaEu2PtO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81615400
_cell_length_b 6.81615400
_cell_length_c 5.97427300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.0868452946488571e-16,
3.408077,
3.408077
],
[
0,
0,
0
],
[
2.9871364999999996,
5.602994462618,
2.1949174626180006
],
[
2.9871364999999996,
4.621236537382,
5.602994462618001
],
[
2.9871365,
1.213159537382,
4.621236537382
],
[
2.... | [
[
5.974273,
0,
3.6581871533412276e-16
],
[
-4.1736905892977143e-16,
6.816154,
4.1736905892977143e-16
],
[
0,
0,
6.816154
]
] | [
56,
56,
63,
63,
63,
63,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.652823 | 0 | 0 | 127 | 127 | [
"Ba",
"Eu",
"O",
"Pt"
] |
mp-569590 | mp-569590 | Yb4Sb6Rh7 | # generated using pymatgen
data_Yb4Sb6Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58479078
_cell_length_b 7.58479078
_cell_length_c 7.58479078
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Yb4Sb6Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75816200
_cell_length_b 8.75816200
_cell_length_c 8.75816200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.2910871357152251e-17,
2.236228515561607e-17,
3.7923953899999994
],
[
-1.7877523318198452,
3.0964778693752653,
-1.2641317963864283
],
[
1.7877523318198447,
3.0964778693752644,
1.2641317963864278
],
[
3.575504663639689,
5.159087180191093e-16,
-1.26413179... | [
[
7.151009327279379,
0,
-2.5282635944542866
],
[
-3.5755046636396894,
6.192955738750529,
-2.5282635927728565
],
[
0,
0,
7.584790779999999
]
] | [
70,
70,
70,
70,
51,
51,
51,
51,
51,
51,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.840461 | 0 | 0 | 229 | 229 | [
"Rh",
"Sb",
"Yb"
] |
mp-961687 | mp-961687 | ZrSnPd | # generated using pymatgen
data_ZrSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52929188
_cell_length_b 4.52929188
_cell_length_c 4.52929188
_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_ZrSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40538600
_cell_length_b 6.40538600
_cell_length_c 6.40538600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3074939430781927,
0.9245378335109278,
2.2646459400000007
],
[
3.9224818292345778,
2.7736135005327833,
6.793937820000001
],
[
2.614987886156385,
1.849075667021855,
4.529291880000001
]
] | [
[
3.9224818292345787,
0,
2.2646459400000003
],
[
1.3074939430781918,
3.698151334043711,
2.2646459400000007
],
[
0,
0,
4.529291879999999
]
] | [
40,
50,
46
] | [
1,
1,
1
] | -0.784288 | 0.1828 | 0 | 216 | 216 | [
"Zr",
"Sn",
"Pd"
] |
mp-1029014 | mp-1029014 | TeMoWSeS2 | # generated using pymatgen
data_TeMoWSeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30386163
_cell_length_b 3.30386163
_cell_length_c 37.65470900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999267
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TeMoWSeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30386163
_cell_length_b 3.30386163
_cell_length_c 37.65470900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6519309980222205,
0.9537426655002427,
21.880059413338994
],
[
1.6519309980222205,
0.9537426655002427,
18.058407687511
],
[
0,
0,
19.968781693917
],
[
1.6519309980222205,
0.9537426655002427,
27.045268810996
],
[
0,
0,
34.117764528921
]... | [
[
3.3038619960444406,
0,
9.359079325525336e-16
],
[
-1.6519309980222205,
2.8612279965007277,
2.0230317850026286e-16
],
[
0,
0,
37.654709
]
] | [
52,
52,
42,
42,
74,
74,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.907871 | 0 | 0.077788 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te",
"W"
] |
mvc-5033 | mvc-5033 | MoWO6 | # generated using pymatgen
data_MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42466100
_cell_length_b 5.36452400
_cell_length_c 9.32640870
_cell_angle_alpha 54.85925402
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36452400
_cell_length_b 5.42466100
_cell_length_c 9.32640870
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.14074598
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.682261695337136,
6.242299462947867e-33,
7.625305437967146
],
[
-1.6608234325273702e-16,
2.7123305,
3.813291931615648
],
[
2.682261695337136,
0,
3.8120135063514975
],
[
5.364523390674272,
2.7123305,
-0.0025568505283011045
],
[
1.486788386772156,... | [
[
5.364523390674272,
0,
-0.0025568505283012706
],
[
-3.3216468650547404e-16,
5.424661,
3.3216468650547404e-16
],
[
0,
0,
7.626583863231296
]
] | [
42,
42,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.017048 | 0.8195 | 0.037713 | 14 | 14 | [
"Mo",
"O",
"W"
] |
mp-1018122 | mp-1018122 | Tm | # generated using pymatgen
data_Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65745401
_cell_length_b 8.65745401
_cell_length_c 8.65745361
_cell_angle_alpha 23.40264366
_cell_angle_beta 23.40264366
_cell_angle_gamma 23.40264010
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm
_... | # generated using pymatgen
data_Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51163422
_cell_length_b 3.51163422
_cell_length_c 25.25012559
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm... | [
[
0,
0,
0
],
[
3.9555834218790036,
2.3490795951872787,
6.8737921754296565
],
[
1.128648685521934,
0.6702641088618705,
3.20804903213073
]
] | [
[
3.4386562008262027,
0,
0.7121937987801927
],
[
1.6455759065747344,
3.019343704049149,
0.7121937987801927
],
[
0,
0,
8.65745361
]
] | [
69,
69,
69
] | [
1,
1,
1
] | 0 | 0 | 0 | 166 | 166 | [
"Tm"
] |
mp-24105 | mp-24105 | Co(HO)2 | # generated using pymatgen
data_Co(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20948039
_cell_length_b 3.22533541
_cell_length_c 4.77850717
_cell_angle_alpha 90.71539817
_cell_angle_beta 89.89952374
_cell_angle_gamma 120.44917945
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21740790
_cell_length_b 3.21740790
_cell_length_c 4.77850717
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.514036940607332,
2.6194875890684313,
-0.037609991598331984
],
[
-0.1125366197132088,
1.7124398649331982,
2.743245753218251
],
[
1.5193883888232138,
0.7240576211077943,
2.000196247443513
],
[
-0.10235990900610052,
1.7041042355548022,
3.716743020327825
... | [
[
3.195380998456947,
0,
-0.0346423888797739
],
[
-1.581974989193375,
2.7925056544039943,
-0.005628275303834456
],
[
0,
0,
4.77850717
]
] | [
27,
1,
1,
8,
8
] | [
1,
1,
1
] | -1.24602 | 2.3787 | 0.03671 | 164 | 164 | [
"Co",
"H",
"O"
] |
mp-778819 | mp-778819 | LiMnF3 | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41693581
_cell_length_b 6.41693581
_cell_length_c 3.24247100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.53874796
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58529200
_cell_length_b 10.35237200
_cell_length_c 3.24247100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.242471,
3.060381691807495,
2.2401408051432905
],
[
-3.001762165171105e-18,
0.04902249640077583,
6.35003013001881
],
[
1.6212354999999998,
3.0773241896274834,
-0.9680924974259228
],
[
1.6212354999999996,
6.114369410981588,
1.2571825236885983
],
[
... | [
[
3.242471,
0,
1.985440865739059e-16
],
[
-3.746582832215599e-16,
6.118634098948555,
-1.9337481616912708
],
[
0,
0,
6.41693581
]
] | [
3,
3,
25,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.972078 | 3.2554 | 0.075295 | 38 | 38 | [
"F",
"Li",
"Mn"
] |
mp-1224872 | mp-1224872 | GaCuSeS | # generated using pymatgen
data_GaCuSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47099900
_cell_length_b 5.47818200
_cell_length_c 6.67178607
_cell_angle_alpha 65.76071184
_cell_angle_beta 65.79452768
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaCuSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47099900
_cell_length_b 5.47818200
_cell_length_c 10.86777799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.46786746117028777,
3.642606397721949,
1.0407803634292658
],
[
2.0108464348131427,
2.472186180004488,
-2.1985846332062344
],
[
3.445173731519296,
1.1681748658829207,
0.992123829742308
],
[
0.04456546075092347,
0.05478364966236703,
0.09913067771988018
... | [
[
4.989994021789222,
0,
-2.2431651121816305
],
[
-1.0110252962867887,
4.891834062181149,
-2.2490587772391564
],
[
0,
0,
6.671786071816399
]
] | [
31,
31,
29,
29,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.759028 | 0.4579 | 0.012278 | 24 | 24 | [
"Cu",
"Ga",
"S",
"Se"
] |
mp-1096936 | mp-1096936 | CsO2 | # generated using pymatgen
data_CsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06360659
_cell_length_b 4.06360659
_cell_length_c 4.14930400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.76291804
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44049000
_cell_length_b 6.80688200
_cell_length_c 4.14930400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | [
[
1.2130819645868982,
1.8595483356717184,
4.149304
],
[
3.4951663712986205,
0.37082369090631134,
2.074652
],
[
-1.0690024421248236,
3.3482729804371254,
2.074652
]
] | [
[
4.06360659,
0,
2.4882414017187954e-16
],
[
-1.6374426608262027,
3.719096671343437,
2.4882414017187954e-16
],
[
0,
0,
4.149304
]
] | [
55,
8,
8
] | [
1,
1,
1
] | -0.92066 | 0 | 0.059187 | 65 | 65 | [
"Cs",
"O"
] |
mp-862889 | mp-862889 | PmCdAg2 | # generated using pymatgen
data_PmCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04151861
_cell_length_b 5.04151861
_cell_length_c 5.04151861
_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_PmCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12978399
_cell_length_b 7.12978399
_cell_length_c 7.12978399
_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
],
[
2.9107221266080083,
2.0581913538742507,
5.041518610000001
],
[
4.366083189912012,
3.0872870308113765,
7.562277914999999
],
[
1.4553610633040037,
1.0290956769371251,
2.520759305
]
] | [
[
4.366083189912012,
0,
2.5207593049999995
],
[
1.4553610633040033,
4.116382707748502,
2.5207593049999995
],
[
0,
0,
5.04151861
]
] | [
61,
48,
47,
47
] | [
1,
1,
1
] | -0.288164 | 0 | 0 | 225 | 225 | [
"Ag",
"Cd",
"Pm"
] |
mp-1223159 | mp-1223159 | La3Nd(GaO3)4 | # generated using pymatgen
data_La3Nd(GaO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50980589
_cell_length_b 5.50980589
_cell_length_c 9.67043480
_cell_angle_alpha 72.98564244
_cell_angle_beta 72.98564244
_cell_angle_gamma 60.89187239
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La3Nd(GaO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50009201
_cell_length_b 5.58391401
_cell_length_c 9.67043480
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.84116979
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0.30730344262547993,
0.587576760717157,
9.426813913430207
],
[
0.8456475007718391,
4.145508161395024,
1.3824363452930029
],
[
2.249988703494102,
1.7734749704604542,
6.221297609351319
],
[
-1.095549737531722,
2.96453953319851,
4.567038630839471
],
[
... | [
[
5.292015866784979,
0,
-1.5337956223613116
],
[
-2.8153800996209473,
4.735428959447107,
-0.08548924006403306
],
[
0,
0,
9.627736398444807
]
] | [
57,
57,
57,
60,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.076811 | 3.4605 | 0.047816 | 5 | 5 | [
"Ga",
"La",
"Nd",
"O"
] |
mp-1206996 | mp-1206996 | La3AlO | # generated using pymatgen
data_La3AlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03777500
_cell_length_b 5.03777500
_cell_length_c 5.03777500
_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_La3AlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03777500
_cell_length_b 5.03777500
_cell_length_c 5.03777500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5188875,
0,
1.5423737571436394e-16
],
[
-1.5423737571436394e-16,
2.5188875,
1.5423737571436394e-16
],
[
0,
0,
2.5188875
],
[
2.5188875,
2.5188875,
2.5188875000000004
],
[
0,
0,
0
]
] | [
[
5.037775,
0,
3.0847475142872787e-16
],
[
-3.0847475142872787e-16,
5.037775,
3.0847475142872787e-16
],
[
0,
0,
5.037775
]
] | [
57,
57,
57,
13,
8
] | [
1,
1,
1
] | -1.473911 | 0 | 0 | 221 | 221 | [
"Al",
"La",
"O"
] |
mp-1188136 | mp-1188136 | CeB2Ru | # generated using pymatgen
data_CeB2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38226800
_cell_length_b 5.93043400
_cell_length_c 6.48391400
_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_CeB2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38226800
_cell_length_b 5.93043400
_cell_length_c 6.48391400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.036701,
2.9653652608500005,
1.0100446711780005
],
[
4.036701,
0.00014826085,
2.231912328822
],
[
1.3455669999999997,
2.96506873915,
5.473869328822
],
[
1.3455669999999995,
5.9302857391499995,
4.252001671178001
],
[
4.901566880384,
0.7292061... | [
[
5.382268,
0,
3.295688639176613e-16
],
[
-3.631343507827317e-16,
5.930434,
3.631343507827317e-16
],
[
0,
0,
6.483914
]
] | [
58,
58,
58,
58,
5,
5,
5,
5,
5,
5,
5,
5,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.585062 | 0 | 0 | 62 | 62 | [
"B",
"Ce",
"Ru"
] |
mp-23084 | mp-23084 | BiPbClO2 | # generated using pymatgen
data_BiPbClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95597347
_cell_length_b 6.95597347
_cell_length_c 5.65433100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.48421593
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BiPbClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71564600
_cell_length_b 12.68359801
_cell_length_c 5.65433100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4135827500000009,
0.45633122682227545,
1.0126452611543706
],
[
4.240748250000002,
4.754654451339167,
3.5950868466553025
],
[
1.4135827500000016,
2.049110687237747,
4.54718438065652
],
[
4.240748250000001,
3.161874990923697,
0.0605477271531533
],
[
... | [
[
5.654331,
0,
3.4622791802348266e-16
],
[
1.995061665796552e-15,
5.2109856781614425,
-2.3482413621903264
],
[
0,
0,
6.95597347
]
] | [
83,
83,
82,
82,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.679879 | 2.0993 | 0 | 63 | 63 | [
"Bi",
"Pb",
"Cl",
"O"
] |
mp-8289 | mp-8289 | SnF3 | # generated using pymatgen
data_SnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22315769
_cell_length_b 6.22315769
_cell_length_c 6.22315769
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | # generated using pymatgen
data_SnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80087401
_cell_length_b 8.80087401
_cell_length_c 8.80087401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | [
[
3.5929417675309883,
2.540593488229543,
6.223157690000001
],
[
0,
0,
0
],
[
5.235685044830903,
3.702188399356926,
6.223157690000002
],
[
4.414313406180946,
1.3789985771021607,
4.80050027996217
],
[
1.9501984902310756,
1.3789985771021607,
6... | [
[
5.389412651296484,
0,
3.1115788450000013
],
[
1.796470883765495,
5.081186976459086,
3.111578845000001
],
[
0,
0,
6.22315769
]
] | [
50,
50,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.754624 | 2.9232 | 0 | 225 | 225 | [
"Sn",
"F"
] |
mp-1207385 | mp-1207385 | Zr(AlC)4 | # generated using pymatgen
data_Zr(AlC)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35569155
_cell_length_b 3.35569155
_cell_length_c 22.10806800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999113
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr(AlC)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35569155
_cell_length_b 3.35569155
_cell_length_c 22.10806800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6778459999487834,
0.9687046665635092,
20.751008461956
],
[
6.899780006638909e-16,
1.9374093331270184,
1.3570595380439996
],
[
1.6778459999487834,
0.9687046665635092,
10.05883931898
],
[
6.899780006638909e-16,
1.9374093331270184,
12.04922868102
],
[... | [
[
3.3556919998975663,
0,
9.5059017769729e-16
],
[
-1.6778459999487823,
2.906113999690527,
2.0547684578166601e-16
],
[
0,
0,
22.108068
]
] | [
40,
40,
13,
13,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.251674 | 0 | 0.020538 | 164 | 164 | [
"Al",
"C",
"Zr"
] |
mp-1278537 | mp-1278537 | Sr2VMoO6 | # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92108771
_cell_length_b 6.92109350
_cell_length_c 6.92109638
_cell_angle_alpha 70.43043033
_cell_angle_beta 70.72496844
_cell_angle_gamma 109.56931638
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98209900
_cell_length_b 7.98209900
_cell_length_c 8.01112700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2606440437166127,
1.2301597908042751e-16,
5.761993979800151
],
[
4.896890704427889,
2.8272084135241085,
3.443784259682316
],
[
1.636236890595841,
2.827214067952244,
1.1423246276565182
],
[
3.2724803024928115,
5.654428135904489,
-1.175873568497038
],
... | [
[
6.521301130035486,
0,
-2.318195594598128
],
[
-3.248814306241544,
5.654428135904489,
-2.3182284820945047
],
[
0,
0,
6.92109638
]
] | [
38,
38,
38,
38,
23,
23,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.745589 | 1.2141 | 0.02073 | 139 | 139 | [
"Mo",
"O",
"Sr",
"V"
] |
mp-1077466 | mp-1077466 | CaBi2 | # generated using pymatgen
data_CaBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91828170
_cell_length_b 8.91828170
_cell_length_c 4.59504600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.67262806
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81569800
_cell_length_b 17.17416801
_cell_length_c 4.59504600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1487615,
0.45752802407379883,
1.6316768929858532
],
[
3.446284500000001,
4.179329687068154,
5.986413356359995
],
[
1.1487615000000002,
2.013212333592769,
7.179695827479183
],
[
3.4462845000000004,
2.6236453775491846,
0.43839442186666505
],
[
1.... | [
[
4.595046,
0,
2.8136541879174244e-16
],
[
7.456635908615143e-16,
4.636857711141954,
-1.3001914506541525
],
[
0,
0,
8.9182817
]
] | [
20,
20,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.53348 | 0 | 0 | 63 | 63 | [
"Bi",
"Ca"
] |
mp-13311 | mp-13311 | SrAlGe | # generated using pymatgen
data_SrAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32842611
_cell_length_b 4.32842611
_cell_length_c 4.76632600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000166
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32842611
_cell_length_b 4.32842611
_cell_length_c 4.76632600
_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
],
[
-4.562434134712405e-16,
2.499018000676767,
2.3831630000000006
],
[
2.1642130006979654,
1.2495090003383833,
2.383163000000001
]
] | [
[
4.328426001395931,
0,
1.2261432938249777e-15
],
[
-2.1642130006979654,
3.7485270010151504,
2.6503965904786646e-16
],
[
0,
0,
4.766326
]
] | [
38,
13,
32
] | [
1,
1,
1
] | -0.470386 | 0 | 0 | 187 | 187 | [
"Sr",
"Al",
"Ge"
] |
mp-656144 | mp-656144 | BaEuFe2O5 | # generated using pymatgen
data_BaEuFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98606000
_cell_length_b 3.98606000
_cell_length_c 7.73991500
_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_BaEuFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98606000
_cell_length_b 3.98606000
_cell_length_c 7.73991500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0,
0,
3.8699575
],
[
1.9930299999999999,
1.99303,
1.98982378769
],
[
1.9930299999999999,
1.99303,
5.75009121231
],
[
1.99303,
0,
5.42342035982
],
[
1.99303,
0,
2.31649464018
],
[
-1.2203789050523247e-1... | [
[
3.98606,
0,
2.4407578101046493e-16
],
[
-2.4407578101046493e-16,
3.98606,
2.4407578101046493e-16
],
[
0,
0,
7.739915
]
] | [
56,
63,
26,
26,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.369631 | 0 | 0 | 123 | 123 | [
"Ba",
"Eu",
"Fe",
"O"
] |
mp-1441 | mp-1441 | CsO2 | # generated using pymatgen
data_CsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85157752
_cell_length_b 4.85157752
_cell_length_c 4.85157752
_cell_angle_alpha 125.24971541
_cell_angle_beta 125.24971541
_cell_angle_gamma 81.12482750
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46165200
_cell_length_b 4.46165200
_cell_length_c 7.37146800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | [
[
0,
0,
0
],
[
1.7155841779355703,
2.258244796315268,
-1.538362731721139
],
[
1.1841450101726079,
1.558704808366104,
2.286875112063344
]
] | [
[
3.96201371870404,
0,
-2.0515325700021276
],
[
-1.062284530595862,
3.8169496046813727,
-2.0515325696556688
],
[
0,
0,
4.85157752
]
] | [
55,
8,
8
] | [
1,
1,
1
] | -0.979847 | 0 | 0 | 139 | 139 | [
"Cs",
"O"
] |
mp-20049 | mp-20049 | LiFeP | # generated using pymatgen
data_LiFeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69933900
_cell_length_b 3.69933900
_cell_length_c 5.87216900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiFeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69933900
_cell_length_b 3.69933900
_cell_length_c 5.87216900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
-1.1325959163277426e-16,
1.8496695,
3.8307564245020003
],
[
1.8496695,
0,
2.041412575498
],
[
0,
0,
0
],
[
1.8496694999999999,
1.8496695,
2.265191832655485e-16
],
[
1.8496695,
0,
4.655484944045
],
[
-1.1325959163277426e-16,
1.... | [
[
3.699339,
0,
2.265191832655485e-16
],
[
-2.265191832655485e-16,
3.699339,
2.265191832655485e-16
],
[
0,
0,
5.872169
]
] | [
3,
3,
26,
26,
15,
15
] | [
1,
1,
1
] | -0.6527 | 0 | 0 | 129 | 129 | [
"Li",
"Fe",
"P"
] |
mp-1186450 | mp-1186450 | PdPt3 | # generated using pymatgen
data_PdPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86255619
_cell_length_b 4.86255619
_cell_length_c 4.86255619
_cell_angle_alpha 131.77386746
_cell_angle_beta 131.77386746
_cell_angle_gamma 70.58641397
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PdPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97308400
_cell_length_b 3.97308400
_cell_length_c 7.93769600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
2.5381680869861807,
0.8882189084588119,
0.8081198357626446
],
[
0.36171066151129905,
2.6646567253764353,
0.8081198356412623
],
[
1.4499393742487399,
1.7764378169176234,
-1.6231582592980471
]
] | [
[
3.6263967997236213,
0,
-1.6231582591766647
],
[
-0.7265180512261417,
3.5528756338352467,
-1.6231582594194296
],
[
0,
0,
4.86255619
]
] | [
46,
78,
78,
78
] | [
1,
1,
1
] | -0.018627 | 0 | 0.003826 | 139 | 139 | [
"Pd",
"Pt"
] |
mp-1209553 | mp-1209553 | PuMoC2 | # generated using pymatgen
data_PuMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27627600
_cell_length_b 5.68840700
_cell_length_c 10.93064500
_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_PuMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27627600
_cell_length_b 5.68840700
_cell_length_c 10.93064500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8190689999999998,
3.318178636461,
9.39283441624
],
[
2.4572070000000004,
2.370228363539,
1.5378105837600005
],
[
2.457207,
5.214431863539,
3.9275119162400007
],
[
0.819069,
0.4739751364609999,
7.003133083760001
],
[
0.8190689999999997,
5.20... | [
[
3.276276,
0,
2.006140458261647e-16
],
[
-3.483144712398699e-16,
5.688407,
3.483144712398699e-16
],
[
0,
0,
10.930645
]
] | [
94,
94,
94,
94,
42,
42,
42,
42,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.161694 | 0 | 0 | 62 | 62 | [
"C",
"Mo",
"Pu"
] |
mp-558864 | mp-558864 | CrHgF6 | # generated using pymatgen
data_CrHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73232334
_cell_length_b 5.73232334
_cell_length_c 5.73232309
_cell_angle_alpha 54.91486061
_cell_angle_beta 54.91486061
_cell_angle_gamma 54.91486436
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28622778
_cell_length_b 5.28622778
_cell_length_c 14.55689387
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.2014294841135182,
2.1835671972713815,
5.303585121903233
],
[
2.579969320420831,
4.066203897683611,
4.058348607711457
],
[
3.3433161483200617,
0.9178275342978688,
3.3391721568046964
],
[
0.9463752070328583,
1.5894797027753627,
... | [
[
4.690753465372427,
0,
2.437423576903233
],
[
1.7121055028546095,
4.367134394542764,
2.437423576903233
],
[
0,
0,
5.73232309
]
] | [
24,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.310892 | 0 | 0 | 148 | 148 | [
"Cr",
"F",
"Hg"
] |
mp-505713 | mp-505713 | CsTmZnSe3 | # generated using pymatgen
data_CsTmZnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39624855
_cell_length_b 8.39624855
_cell_length_c 10.91196200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.45957426
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsTmZnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13927000
_cell_length_b 16.27434800
_cell_length_c 10.91196200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.0696349998613583,
3.943372165727179,
2.7279905
],
[
-1.2630007891552095e-15,
4.193801832702864,
8.183971500000002
],
[
0,
0,
0
],
[
0,
0,
5.455981
],
[
-2.7410920118546098e-15,
7.492953932974335,
2.7279905
],
[
2.069634999861359... | [
[
4.13926999972272,
0,
1.1725597595648207e-15
],
[
-2.0696349998613637,
8.137173998430042,
5.141219455801552e-16
],
[
0,
0,
10.911962
]
] | [
55,
55,
69,
69,
30,
30,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.642004 | 2.1726 | 0 | 63 | 63 | [
"Cs",
"Se",
"Tm",
"Zn"
] |
mp-5498 | mp-5498 | Ca(MnAs)2 | # generated using pymatgen
data_Ca(MnAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00033771
_cell_length_b 4.00033771
_cell_length_c 6.99553500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999525
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca(MnAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00033771
_cell_length_b 4.00033771
_cell_length_c 6.99553500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.000168998604572,
1.1547979992222417,
2.687201855085001
],
[
5.92125200671481e-16,
2.3095959984444834,
4.308333144915001
],
[
5.92125200671481e-16,
2.3095959984444834,
1.8950974270350003
],
[
2.000168998604572,
1.154797999222241... | [
[
4.000337997209143,
0,
1.1332035263463808e-15
],
[
-2.000168998604571,
3.464393997666725,
2.4495003860299765e-16
],
[
0,
0,
6.995535
]
] | [
20,
25,
25,
33,
33
] | [
1,
1,
1
] | -0.471207 | 0 | 0.07884 | 164 | 164 | [
"Ca",
"Mn",
"As"
] |
mp-1221509 | mp-1221509 | Mo2AsP3 | # generated using pymatgen
data_Mo2AsP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93232667
_cell_length_b 5.93232667
_cell_length_c 5.09650610
_cell_angle_alpha 89.20162822
_cell_angle_beta 89.20162822
_cell_angle_gamma 31.10785200
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mo2AsP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.43015200
_cell_length_b 3.18145000
_cell_length_c 5.09650610
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.82872285
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7750330988206753,
2.536749879741298,
4.037671324720125
],
[
0.2770640425463029,
0.03883641023615834,
0.9954216220951081
],
[
2.144116277561802,
3.5692296814362634,
1.770945408744792
],
[
0.9158748639080101,
1.0027244153455452,
3.2905087007639677
],
... | [
[
3.064940546592984,
0,
-0.8530905891071665
],
[
-0.0197657881371552,
5.095973000414424,
-0.07101351986585396
],
[
0,
0,
5.932326669999999
]
] | [
42,
42,
33,
15,
15,
15
] | [
1,
1,
1
] | -0.443792 | 0 | 0.032492 | 8 | 8 | [
"As",
"Mo",
"P"
] |
mp-1094639 | mp-1094639 | MgGa5 | # generated using pymatgen
data_MgGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30150048
_cell_length_b 7.30150048
_cell_length_c 5.00534400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.74554472
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19231800
_cell_length_b 14.24979799
_cell_length_c 5.00534400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4256453230789723,
2.5026719999999996,
3.5260410979658743
],
[
3.113656838827825,
5.005344,
6.59717158106309
],
[
1.0420463553388846,
5.005344,
4.651463316276527
],
[
2.0708285920428726,
6.278733631205099e-32,
1.9422180751610614
],
[
0.337403292... | [
[
3.1151053628215366,
0,
-0.6978630097900606
],
[
8.049207055823054e-16,
5.005344,
3.064889254115705e-16
],
[
0,
0,
7.30150048
]
] | [
12,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.002305 | 0 | 0.070204 | 38 | 38 | [
"Ga",
"Mg"
] |
mp-989640 | mp-989640 | YTcN3 | # generated using pymatgen
data_YTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38838168
_cell_length_b 7.38838168
_cell_length_c 6.26996299
_cell_angle_alpha 72.79971744
_cell_angle_beta 72.79971744
_cell_angle_gamma 82.27238098
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.12909000
_cell_length_b 9.72091000
_cell_length_c 6.26996299
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.11859701
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.673216451804999,
0.6446627554023856,
8.19408414197418
],
[
5.893895170689413,
4.991040233964422,
4.250777188314077
],
[
3.295924668871108,
6.403913183832096,
2.0418759712892194
],
[
2.0752459499866944,
2.057535705270059,
5.985182924949324
],
[
... | [
[
5.989550832004072,
0,
1.8541080677266528
],
[
1.9795902886720351,
7.048575939234482,
0.9934703655367475
],
[
0,
0,
7.388381679999999
]
] | [
39,
39,
39,
39,
43,
43,
43,
43,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.790818 | 0 | 0.025243 | 15 | 15 | [
"N",
"Tc",
"Y"
] |
mp-3441 | mp-3441 | Y(SiRh)2 | # generated using pymatgen
data_Y(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77302511
_cell_length_b 5.77302511
_cell_length_c 5.77302511
_cell_angle_alpha 138.72203217
_cell_angle_beta 138.72203217
_cell_angle_gamma 59.79895287
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06973400
_cell_length_b 4.06973400
_cell_length_c 10.00928599
_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
],
[
2.0321384297398546,
2.344140469238094,
-0.3777574432290293
],
[
1.236094849834041,
1.4258772527045296,
3.2817954125425723
],
[
0.5469058742596515,
2.827513291456968,
1.4520189847031446
],
[
2.7213274053142436,
0.9425044304856559,... | [
[
3.80853817084154,
0,
-1.434493570435974
],
[
-0.5403048912676446,
3.770017721942624,
-1.434493570250483
],
[
0,
0,
5.773025110000001
]
] | [
39,
14,
14,
45,
45
] | [
1,
1,
1
] | -1.123406 | 0 | 0 | 139 | 139 | [
"Y",
"Si",
"Rh"
] |
mp-8923 | mp-8923 | Sr2LiFe2N3 | # generated using pymatgen
data_Sr2LiFe2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50931312
_cell_length_b 6.50931312
_cell_length_c 6.55091168
_cell_angle_alpha 88.89951328
_cell_angle_beta 88.89951328
_cell_angle_gamma 119.69714211
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2LiFe2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53908800
_cell_length_b 11.25721801
_cell_length_c 6.55091168
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.19135109
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.12725383899943116,
1.7973332474530501,
5.838382743336779
],
[
1.7827175122710626,
4.649344702974934,
3.7379498781950398
],
[
3.153048603936579,
3.8539294748156196,
0.4624940381950394
],
[
1.4975849306649487,
1.0019180192937347,
2.562926903336779
],
... | [
[
6.508112470723839,
0,
-0.12501744923409047
],
[
-3.2278100277878283,
5.65126272226867,
-0.12501744923409047
],
[
0,
0,
6.55091168
]
] | [
38,
38,
38,
38,
3,
3,
26,
26,
26,
26,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.665916 | 0 | 0 | 15 | 15 | [
"Fe",
"Li",
"N",
"Sr"
] |
mp-1186432 | mp-1186432 | Pm2AlCd | # generated using pymatgen
data_Pm2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34036598
_cell_length_b 5.34036598
_cell_length_c 5.34036598
_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_Pm2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55241800
_cell_length_b 7.55241800
_cell_length_c 7.55241800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.6248926041861775,
3.270292922679559,
8.010548969999999
],
[
1.5416308680620594,
1.0900976408931866,
2.6701829900000003
],
[
3.083261736124119,
2.1801952817863732,
5.34036598
],
[
0,
0,
0
]
] | [
[
4.624892604186178,
0,
2.6701829900000003
],
[
1.5416308680620585,
4.360390563572745,
2.67018299
],
[
0,
0,
5.340365979999998
]
] | [
61,
61,
13,
48
] | [
1,
1,
1
] | -0.339813 | 0 | 0 | 225 | 225 | [
"Al",
"Cd",
"Pm"
] |
mp-754144 | mp-754144 | BaYI5 | # generated using pymatgen
data_BaYI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62070267
_cell_length_b 8.62070267
_cell_length_c 11.89193991
_cell_angle_alpha 69.63154918
_cell_angle_beta 69.63154918
_cell_angle_gamma 70.37820994
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaYI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.09061601
_cell_length_b 9.93582400
_cell_length_c 11.89193991
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.20665219
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.386469190617818,
3.4582876915523717,
11.919441292544654
],
[
4.669220374008162,
4.378605394182568,
5.973471337544653
],
[
0,
0,
0
],
[
0,
0,
5.945969955
],
[
2.472612852209301,
1.6644777224792444,
11.84394404275402
],
[
3.963160... | [
[
8.081682753469794,
0,
3.000486360044654
],
[
1.9740068111561873,
7.836893085734939,
3.000486360044654
],
[
0,
0,
11.89193991
]
] | [
56,
56,
39,
39,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.78621 | 2.7161 | 0.076447 | 15 | 15 | [
"Ba",
"I",
"Y"
] |
mp-570255 | mp-570255 | Pr(AlGa)2 | # generated using pymatgen
data_Pr(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35359262
_cell_length_b 6.35359262
_cell_length_c 6.35359262
_cell_angle_alpha 140.87698478
_cell_angle_beta 140.87698478
_cell_angle_gamma 56.52411160
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25460200
_cell_length_b 4.25460200
_cell_length_c 11.19237599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.880235431445907,
0.9942387964416243,
1.7522764170212377
],
[
0.6226314039126791,
2.9827163893248727,
1.752276416803411
],
[
2.1459192749437066,
2.4363543319939,
-0.3143152683688515
],
[
1.3569475604148797,
1.5406008537725973,
... | [
[
4.00903744521252,
0,
-1.424519892869849
],
[
-0.5061706098539344,
3.976955185766497,
-1.424519893305502
],
[
0,
0,
6.35359262
]
] | [
59,
13,
13,
31,
31
] | [
1,
1,
1
] | -0.455136 | 0 | 0 | 139 | 139 | [
"Al",
"Ga",
"Pr"
] |
mp-1183817 | mp-1183817 | DyMg3 | # generated using pymatgen
data_DyMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65798016
_cell_length_b 6.65798016
_cell_length_c 5.20050200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000157
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65798016
_cell_length_b 6.65798016
_cell_length_c 5.20050200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.900376500000001,
1.9219932884109654,
3.328990132665826
],
[
1.3001255000000016,
3.843986576821931,
1.0533165105530633e-7
],
[
3.900376500000002,
4.82159308702586,
-1.6932573821714978
],
[
3.900376500000002,
4.82159308702586,
1.693264304391062
],
[
... | [
[
5.200502,
0,
3.1843890641297043e-16
],
[
2.2075450030673695e-15,
5.765979865232896,
-3.3289899220025236
],
[
0,
0,
6.65798016
]
] | [
66,
66,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.060056 | 0 | 0.014482 | 194 | 194 | [
"Dy",
"Mg"
] |
mp-1186781 | mp-1186781 | SrSn3 | # generated using pymatgen
data_SrSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15046719
_cell_length_b 7.15046719
_cell_length_c 5.37644100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999249
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15046719
_cell_length_b 7.15046719
_cell_length_c 5.37644100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3441102500000015,
4.128324469392037,
-5.411169168412568e-7
],
[
4.032330750000001,
2.064162234696019,
3.575233324441543
],
[
4.032330750000002,
5.26620835040386,
-1.970873236143076
],
[
4.032330750000001,
1.8525567073683913,
-2.4282242852448414e-7
],... | [
[
5.376441,
0,
3.2921206307272973e-16
],
[
2.3708360763792842e-15,
6.192486704088056,
-3.575234406675375
],
[
0,
0,
7.1504671900000005
]
] | [
38,
38,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.366035 | 0 | 0.043379 | 194 | 194 | [
"Sn",
"Sr"
] |
mp-1206084 | mp-1206084 | Cs3PrF6 | # generated using pymatgen
data_Cs3PrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29587686
_cell_length_b 7.29587686
_cell_length_c 7.29587686
_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_Cs3PrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31792800
_cell_length_b 10.31792800
_cell_length_c 10.31792800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.318414703643043,
4.467793883294784,
10.943815290000002
],
[
2.106138234547683,
1.4892646277649264,
3.6479384300000017
],
[
4.212276469095363,
2.9785292555298555,
7.295876860000002
],
[
0,
0,
0
],
[
3.047354562461163,
4.625977614997463,
... | [
[
6.318414703643042,
0,
3.6479384300000013
],
[
2.106138234547681,
5.957058511059714,
3.647938430000001
],
[
0,
0,
7.29587686
]
] | [
55,
55,
55,
59,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.466659 | 5.5933 | 0.003664 | 225 | 225 | [
"Cs",
"F",
"Pr"
] |
mp-755543 | mp-755543 | HoHO2 | # generated using pymatgen
data_HoHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48574000
_cell_length_b 4.84852500
_cell_length_c 5.46391300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48574000
_cell_length_b 4.84852500
_cell_length_c 5.46391300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
-2.1469557316474999e-16,
3.5062447934250005,
5.368469367716
],
[
1.74287,
1.3422802065750001,
2.636512867716
],
[
1.74287,
0.9381895875000001,
5.259764818581
],
[
-2.3943898732553354e-16,
3.9103354125000003,
2.527808318581
],
[
1.74287,
0.103... | [
[
3.48574,
0,
2.1344001668299473e-16
],
[
-2.968865310917961e-16,
4.848525,
2.968865310917961e-16
],
[
0,
0,
5.463913
]
] | [
67,
67,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.9935 | 4.7585 | 0.022147 | 31 | 31 | [
"Ho",
"H",
"O"
] |
mp-1186728 | mp-1186728 | Pr3Sc | # generated using pymatgen
data_Pr3Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28108614
_cell_length_b 6.28108614
_cell_length_c 6.28108614
_cell_angle_alpha 131.81694345
_cell_angle_beta 131.81694345
_cell_angle_gamma 70.51829891
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr3Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12782200
_cell_length_b 5.12782200
_cell_length_c 10.25763401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2768851568530137,
1.1466603449348696,
1.0473892815205712
],
[
0.46833402529972956,
3.4399810348046094,
1.0473892818117805
],
[
1.8726095910763711,
2.293320689869739,
-2.0931537883338236
],
[
0,
0,
0
]
] | [
[
4.681160722629656,
0,
-2.0931537886250333
],
[
-0.9359415404769126,
4.586641379739479,
-2.0931537880426148
],
[
0,
0,
6.28108614
]
] | [
59,
59,
59,
21
] | [
1,
1,
1
] | 0.051203 | 0 | 0.051203 | 139 | 139 | [
"Pr",
"Sc"
] |
mp-21440 | mp-21440 | NbCrGe | # generated using pymatgen
data_NbCrGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76981632
_cell_length_b 6.76981632
_cell_length_c 3.37734000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000309
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbCrGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76981632
_cell_length_b 6.76981632
_cell_length_c 3.37734000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.68867,
3.1501184764607937e-16,
4.03339563510912
],
[
1.6886700000000008,
2.3698097547682058,
1.3682104702508788
],
[
1.6886700000000012,
3.4930229747558905,
-2.0166976291734744
],
[
3.3773400000000016,
4.360341134598038,
2.5174444413602988
],
[
... | [
[
3.37734,
0,
2.0680243103161607e-16
],
[
2.2446257875300405e-15,
5.862832729524096,
-3.384907843813476
],
[
0,
0,
6.76981632
]
] | [
41,
41,
41,
24,
24,
24,
32,
32,
32
] | [
1,
1,
1
] | -0.266267 | 0 | 0.043631 | 189 | 189 | [
"Nb",
"Cr",
"Ge"
] |
mp-570 | mp-570 | NdTe | # generated using pymatgen
data_NdTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50025949
_cell_length_b 4.50025949
_cell_length_c 4.50025949
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | # generated using pymatgen
data_NdTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36432800
_cell_length_b 6.36432800
_cell_length_c 6.36432800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | [
[
0,
0,
0
],
[
2.598226027974668,
1.8372232434362747,
4.5002594899999995
]
] | [
[
3.897339041962002,
0,
2.2501297450000006
],
[
1.2991130139873328,
3.6744464868725513,
2.250129745000001
],
[
0,
0,
4.5002594899999995
]
] | [
60,
52
] | [
1,
1,
1
] | -1.632001 | 0 | 0 | 225 | 225 | [
"Nd",
"Te"
] |
mp-1095584 | mp-1095584 | PRuS | # generated using pymatgen
data_PRuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79758800
_cell_length_b 5.77255000
_cell_length_c 5.84091497
_cell_angle_alpha 69.34305612
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PR... | # generated using pymatgen
data_PRuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77255000
_cell_length_b 5.79758800
_cell_length_c 5.84091497
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.65694388
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
4.588362912413793,
0.7077289599239999,
-0.9868708887861318
],
[
0.8130663429516491,
3.6065229599239994,
1.8709356067143372
],
[
0.813066342951649,
5.089859040076,
4.791393091714338
],
[
4.588362912413793,
2.1910650400760003,
1.9335865962138679
],
[
... | [
[
5.401429255365442,
0,
-2.0363927670717947
],
[
-3.5499987934875526e-16,
5.797588,
3.5499987934875526e-16
],
[
0,
0,
5.84091497
]
] | [
15,
15,
15,
15,
44,
44,
44,
44,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.741818 | 0.6849 | 0.005353 | 14 | 14 | [
"P",
"Ru",
"S"
] |
mp-1224127 | mp-1224127 | HoTiFe11C | # generated using pymatgen
data_HoTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84672400
_cell_length_b 6.48188192
_cell_length_c 6.48188192
_cell_angle_alpha 97.82073066
_cell_angle_beta 111.95430622
_cell_angle_gamma 68.04569378
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_HoTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84672400
_cell_length_b 8.48369600
_cell_length_c 8.52029000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.719145480788797,
5.974015176447928,
2.7769161573721495
],
[
5.311514410951041,
2.192716827807547,
6.268940813728695
],
[
3.98545497903374,
4.6683057110929544,
3.0767221648353784
],
[
2.7436068638615256,
1.3323476409829327,
6.1574755884800485
],
[
... | [
[
4.4952507761897715,
0,
1.8120303505574227
],
[
2.2379512765671445,
6.011775136077631,
0.9300145277215647
],
[
0,
0,
6.481881920360058
]
] | [
67,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] | [
1,
1,
1
] | -0.099408 | 0 | 0.040389 | 44 | 44 | [
"C",
"Fe",
"Ho",
"Ti"
] |
mp-754751 | mp-754751 | Li3Nb3TeO12 | # generated using pymatgen
data_Li3Nb3TeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19909100
_cell_length_b 5.52609290
_cell_length_c 7.62523037
_cell_angle_alpha 85.62649819
_cell_angle_beta 89.77686448
_cell_angle_gamma 89.72661995
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3Nb3TeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19909100
_cell_length_b 5.52609290
_cell_length_c 7.62523037
_cell_angle_alpha 85.62649819
_cell_angle_beta 89.77686448
_cell_angle_gamma 89.72661995
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.6137082143242583,
0.011455178021549883,
5.7504133085667215
],
[
2.592222948851199,
5.452571069173393,
2.3402743461582403
],
[
0.02734106314376683,
2.7467687593558696,
5.88585334654513
],
[
2.6020271542100586,
3.084214390704489,
4.276729968866326
],
... | [
[
5.199051573427108,
0,
0.020247546174955677
],
[
0.02472603854219735,
5.509946138311632,
0.4214082525926146
],
[
0,
0,
7.62523037
]
] | [
3,
3,
3,
41,
41,
41,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.582565 | 2.0853 | 0.018304 | 1 | 1 | [
"Li",
"Nb",
"O",
"Te"
] |
mp-1005 | mp-1005 | FeP | # generated using pymatgen
data_FeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05259000
_cell_length_b 5.14800200
_cell_length_c 5.75913800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeP... | # generated using pymatgen
data_FeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05259000
_cell_length_b 5.14800200
_cell_length_c 5.75913800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeP... | [
[
0.7631474999999999,
2.579823390262,
4.040501797178
],
[
2.2894425,
2.568178609738,
1.7186362028220004
],
[
2.2894424999999994,
5.142179609738,
1.1609327971780006
],
[
0.7631475,
0.005822390262,
4.598205202822
],
[
0.7631474999999998,
3.556481... | [
[
3.05259,
0,
1.8691722863046094e-16
],
[
-3.1522420856520865e-16,
5.148002,
3.1522420856520865e-16
],
[
0,
0,
5.759138
]
] | [
26,
26,
26,
26,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.598429 | 0 | 0 | 62 | 62 | [
"Fe",
"P"
] |
mp-561353 | mp-561353 | NaZr2MnF11 | # generated using pymatgen
data_NaZr2MnF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82625152
_cell_length_b 5.82625152
_cell_length_c 7.94626800
_cell_angle_alpha 69.31428536
_cell_angle_beta 69.31428536
_cell_angle_gamma 72.98340802
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaZr2MnF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36794799
_cell_length_b 6.92981800
_cell_length_c 7.94626800
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.06473687
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.2649608558169656,
2.6886534089415246,
8.160743609000555
],
[
3.2311292187088347,
2.66079348949447,
3.901673229203189
],
[
0,
0,
3.973134
],
[
2.0490856681354894,
4.29305417327355,
7.618219266303279
],
[
1.8897235864... | [
[
5.450645508537571,
0,
2.058074419101872
],
[
1.045444565988229,
5.349446898435994,
2.058074419101872
],
[
0,
0,
7.946268
]
] | [
11,
40,
40,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.723126 | 4.2283 | 0 | 12 | 12 | [
"F",
"Mn",
"Na",
"Zr"
] |
mp-1188449 | mp-1188449 | ScRhO3 | # generated using pymatgen
data_ScRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12282800
_cell_length_b 5.54180700
_cell_length_c 7.57429700
_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_ScRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12282800
_cell_length_b 5.54180700
_cell_length_c 7.57429700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.735405730192,
0.44720719947900006,
1.8935742500000001
],
[
2.387422269808,
5.094599800521,
5.68072275
],
[
4.948836269808,
3.2181106994790003,
1.8935742500000003
],
[
0.17399173019199987,
2.323696300521,
5.68072275
],
[
2.561414,
2.7709035,... | [
[
5.122828,
0,
3.1368274563912184e-16
],
[
-3.3933781020211983e-16,
5.541807,
3.3933781020211983e-16
],
[
0,
0,
7.574297
]
] | [
21,
21,
21,
21,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.481756 | 1.0436 | 0.05114 | 62 | 62 | [
"O",
"Rh",
"Sc"
] |
mp-761748 | mp-761748 | Li2CrCo3O8 | # generated using pymatgen
data_Li2CrCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71561308
_cell_length_b 5.71561360
_cell_length_c 5.78540526
_cell_angle_alpha 60.39825667
_cell_angle_beta 119.60175073
_cell_angle_gamma 120.00000740
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li2CrCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71561334
_cell_length_b 5.71561334
_cell_length_c 14.25599824
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.833811200358703,
4.100609604192812,
7.087574571585144
],
[
0.8186104607016174,
0.5754125867256643,
4.344491200113742
],
[
3.32621083053016,
2.338011095459238,
5.716032885849442
],
[
2.4848054553703065,
1.568060861849435e-16,
1.4116653233227003
],
[... | [
[
4.969610910740613,
0,
2.8233306466454007
],
[
1.682810750319707,
4.676022190918476,
2.8233308925652865
],
[
0,
0,
5.785404232488198
]
] | [
3,
3,
24,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.693547 | 0 | 0.019598 | 166 | 166 | [
"Co",
"Cr",
"Li",
"O"
] |
mp-1215854 | mp-1215854 | Yb2Ge3Pd | # generated using pymatgen
data_Yb2Ge3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04202100
_cell_length_b 4.33524060
_cell_length_c 7.40967849
_cell_angle_alpha 89.73381170
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb2Ge3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04202100
_cell_length_b 4.33524060
_cell_length_c 7.40967849
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-9.609437022874921e-20,
0.0015693401607002747,
0.05688398307993041
],
[
-1.3264739448427067e-16,
2.1662963489003513,
3.666125718373248
],
[
2.0210105,
2.1766184453716977,
6.199920643090757
],
[
2.0210105,
2.166565130916825,
1.2540839669707204
],
[
... | [
[
4.042021,
0,
2.475024039868192e-16
],
[
-2.6545406140538456e-16,
4.335193814089156,
0.020140858260792673
],
[
0,
0,
7.40967849
]
] | [
70,
70,
32,
32,
32,
46
] | [
1,
1,
1
] | -0.698646 | 0 | 0.004041 | 25 | 25 | [
"Ge",
"Pd",
"Yb"
] |
mp-27842 | mp-27842 | CrBrO | # generated using pymatgen
data_CrBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35268400
_cell_length_b 3.94875600
_cell_length_c 8.86927000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35268400
_cell_length_b 3.94875600
_cell_length_c 8.86927000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0.8381810580519998,
0.987185051244,
0.8384298316400002
],
[
2.514513,
2.961567,
8.03083129909
],
[
0.8381743526839996,
2.9615630512439997,
6.1580228537
],
[
2.514516352684,
0.987189,
2.71125601557
],
[
2.514516352684,
0.987189,
8.46413061... | [
[
3.352684,
0,
2.0529268645762724e-16
],
[
-2.4179156980069527e-16,
3.948756,
2.4179156980069527e-16
],
[
0,
0,
8.86927
]
] | [
24,
24,
35,
35,
8,
8
] | [
1,
1,
1
] | -1.818044 | 1.6881 | 0.037788 | 59 | 59 | [
"Br",
"Cr",
"O"
] |
mp-1236464 | mp-1236464 | LiCu6OF11 | # generated using pymatgen
data_LiCu6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68219738
_cell_length_b 4.77792616
_cell_length_c 8.36287259
_cell_angle_alpha 96.53446325
_cell_angle_beta 86.68925886
_cell_angle_gamma 96.12334768
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiCu6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77792616
_cell_length_b 5.68219738
_cell_length_c 8.36287259
_cell_angle_alpha 86.68925886
_cell_angle_beta 83.46553675
_cell_angle_gamma 83.87665232
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.298909914666342,
5.425113048487449,
3.0290505408201596
],
[
0.09351191985481949,
0.0478082232005256,
8.148856568047627
],
[
2.735661440188387,
2.8770831825770644,
0.5205894469496483
],
[
0.28522761078602377,
2.0133633763430385,
2.7953546647573844
],
... | [
[
4.746886766579075,
0,
0.5437319336665748
],
[
0.5724907128621939,
5.643752001006438,
0.32815362271538395
],
[
0,
0,
8.36287259
]
] | [
3,
29,
29,
29,
29,
29,
29,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.804814 | 0 | 0.058953 | 1 | 1 | [
"Cu",
"F",
"Li",
"O"
] |
mp-16830 | mp-16830 | Sr(Ni2B)6 | # generated using pymatgen
data_Sr(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05447833
_cell_length_b 6.05447833
_cell_length_c 6.05447836
_cell_angle_alpha 104.35870564
_cell_angle_beta 104.35870564
_cell_angle_gamma 104.35871029
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56527786
_cell_length_b 9.56527786
_cell_length_c 7.44491456
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.25255225426651,
4.809788447707538,
-1.2595294649757625
],
[
1.5943281050152505,
4.497720458257659,
1.2376084473381448
],
[
-0.1965558262282504,
2.768621929893532,
4.311086557980403
],
[
3.7203536654589513,
2.9883674524691815,
... | [
[
5.865349419642136,
0,
-1.5014606334976794
],
[
-1.9342322124674725,
5.537243859787064,
-1.5014606334976797
],
[
0,
0,
6.05447836
]
] | [
38,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.344292 | 0 | 0 | 166 | 166 | [
"B",
"Ni",
"Sr"
] |
mp-973149 | mp-973149 | Mn3Al | # generated using pymatgen
data_Mn3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04186196
_cell_length_b 4.04186196
_cell_length_c 4.04186196
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mn3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71605600
_cell_length_b 5.71605600
_cell_length_c 5.71605600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
1.1667850453166542,
0.8250416177304591,
2.0209309800000006
],
[
3.5003551359499627,
2.4751248531913776,
6.0627929400000005
],
[
0,
0,
0
],
[
2.333570090633309,
1.650083235460919,
4.04186196
]
] | [
[
3.5003551359499627,
0,
2.0209309800000006
],
[
1.1667850453166542,
3.3001664709218366,
2.02093098
],
[
0,
0,
4.041861959999999
]
] | [
25,
25,
25,
13
] | [
1,
1,
1
] | -0.067147 | 0 | 0.068996 | 225 | 225 | [
"Mn",
"Al"
] |
mp-1039765 | mp-1039765 | CeMg | # generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11910151
_cell_length_b 3.11910151
_cell_length_c 17.66765500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998955
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11910151
_cell_length_b 3.11910151
_cell_length_c 17.66765500
_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,
2.9079900070700004
],
[
1.5595510013336784,
0.9004070008071904,
6.0171262663150005
],
[
0,
0,
14.647917075054998
],
[
1.5595510013336784,
0.9004070008071904,
17.62698405819
],
[
0,
0,
8.96679427153
],
[
1.5595510013336784,
... | [
[
3.119102002667357,
0,
8.835696860921811e-16
],
[
-1.5595510013336786,
2.7012210024215713,
1.909898840218588e-16
],
[
0,
0,
17.667655
]
] | [
58,
58,
58,
12,
12,
12
] | [
1,
1,
1
] | 0.02236 | 0 | 0.041165 | 156 | 156 | [
"Ce",
"Mg"
] |
mp-1224695 | mp-1224695 | GdCu4Pd | # generated using pymatgen
data_GdCu4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16369288
_cell_length_b 5.16369288
_cell_length_c 5.16369271
_cell_angle_alpha 58.15906853
_cell_angle_beta 58.15906853
_cell_angle_gamma 58.15907469
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdCu4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01934972
_cell_length_b 5.01934972
_cell_length_c 12.82154048
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.897606815777603,
4.113928033372162,
4.886256903325568
],
[
1.5070697627513387,
2.5756675533678837,
5.044994162451141
],
[
2.9376703601601695,
0.524800409973065,
5.0449941624511405
],
[
3.6924016158513786,
2.5756675533678837,
6.260311975348839
],
[
... | [
[
4.386639848528421,
0,
2.4395203589426653
],
[
1.5149800687929622,
4.116727408009609,
2.4395203589426653
],
[
0,
0,
5.16369271
]
] | [
64,
29,
29,
29,
29,
46
] | [
1,
1,
1
] | -0.297383 | 0 | 0.04001 | 160 | 160 | [
"Cu",
"Gd",
"Pd"
] |
mp-1023132 | mp-1023132 | K2Cu(ClF)2 | # generated using pymatgen
data_K2Cu(ClF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11328527
_cell_length_b 8.11328527
_cell_length_c 6.33734200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.01552903
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2Cu(ClF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33820200
_cell_length_b 14.93749600
_cell_length_c 6.33734200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.1686710000000016,
5.11465825553007,
3.94063589441726
],
[
8.412581478907095e-16,
2.1973176245381016,
5.178506968814462
],
[
3.1686710000000002,
0.720023006453866,
1.6969072267883354
],
[
6.337342000000001,
3.637363637445834,
0.4590361523911323
],
[... | [
[
6.337342,
0,
3.8805027977010425e-16
],
[
2.2338478047847287e-15,
5.834681261983936,
-2.475742148794406
],
[
0,
0,
8.11328527
]
] | [
19,
19,
19,
19,
29,
29,
17,
17,
17,
17,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.136414 | 0.5965 | 0 | 64 | 64 | [
"K",
"Cu",
"Cl",
"F"
] |
mp-866018 | mp-866018 | Ac2ZnGe | # generated using pymatgen
data_Ac2ZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51697863
_cell_length_b 5.51697863
_cell_length_c 5.51697863
_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_Ac2ZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80218600
_cell_length_b 7.80218600
_cell_length_c 7.80218600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5926145485719556,
1.1261485471115809,
2.7584893149999985
],
[
4.777843645715868,
3.378445641334747,
8.275467944999997
],
[
0,
0,
0
],
[
3.1852290971439117,
2.252297094223164,
5.516978629999998
]
] | [
[
4.777843645715869,
0,
2.7584893149999994
],
[
1.5926145485719552,
4.50459418844633,
2.758489314999999
],
[
0,
0,
5.516978629999999
]
] | [
89,
89,
30,
32
] | [
1,
1,
1
] | -0.407022 | 0 | 0 | 225 | 225 | [
"Ac",
"Zn",
"Ge"
] |
mp-15391 | mp-15391 | Na4TeO5 | # generated using pymatgen
data_Na4TeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77027242
_cell_length_b 5.80946834
_cell_length_c 8.65265148
_cell_angle_alpha 101.94880102
_cell_angle_beta 108.75555872
_cell_angle_gamma 102.54099279
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na4TeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77027242
_cell_length_b 5.80946834
_cell_length_c 8.65265148
_cell_angle_alpha 101.94880102
_cell_angle_beta 108.75555872
_cell_angle_gamma 102.54099279
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.4975929868416883,
2.174125551339443,
6.750550257593971
],
[
1.0107746204092452,
4.17469465462429,
0.6427935591939733
],
[
3.3159740914856686,
2.0789068044795753,
1.9059208388848305
],
[
0.6697086261447078,
3.1652825913384457,
3.704889128447744
],
[... | [
[
5.6535250973914355,
0,
-1.1548583351120707
],
[
-1.66784237976106,
5.244189395818021,
-1.86190809937686
],
[
0,
0,
8.627576401821505
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.881072 | 1.9815 | 0 | 2 | 2 | [
"Na",
"O",
"Te"
] |
mp-24504 | mp-24504 | H2 | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76195423
_cell_length_b 3.76195423
_cell_length_c 4.53481900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000408
_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 3.76195423
_cell_length_b 3.76195423
_cell_length_c 4.53481900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
... | [
[
1.8809769990016858,
1.0859826660086607,
3.7760666893770005
],
[
-9.533838162639151e-16,
2.1719653320173213,
1.5086571893769998
],
[
-9.533838162639151e-16,
2.1719653320173213,
0.7587523106230006
],
[
1.8809769990016858,
1.0859826660086607,
3.026161810623... | [
[
3.7619539980033725,
0,
1.0656748353425218e-15
],
[
-1.8809769990016876,
3.2579479980259816,
2.303532603154173e-16
],
[
0,
0,
4.534819
]
] | [
1,
1,
1,
1
] | [
1,
1,
1
] | 0 | 9.3913 | 0 | 194 | 194 | [
"H"
] |
mp-865990 | mp-865990 | Y3Al7Cu2 | # generated using pymatgen
data_Y3Al7Cu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06665229
_cell_length_b 9.06665229
_cell_length_c 9.06665246
_cell_angle_alpha 35.32665758
_cell_angle_beta 35.32665758
_cell_angle_gamma 35.32665455
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y3Al7Cu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50206625
_cell_length_b 5.50206625
_cell_length_c 25.47586036
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
6.520303458063497,
4.019263613439274,
6.723909987844979
],
[
1.0779045880451046,
0.664444947593841,
5.681652732458492
],
[
3.1787787199619486,
1.9594716298852537,
3.5362032720945216
],
[
4.3776642603398495,
4.343320041360034,
... | [
[
5.242676359556059,
0,
1.6694551301517355
],
[
2.355531686552543,
4.683708561033116,
1.6694551301517355
],
[
0,
0,
9.06665246
]
] | [
39,
39,
39,
13,
13,
13,
13,
13,
13,
13,
29,
29
] | [
1,
1,
1
] | -0.504053 | 0 | 0 | 166 | 166 | [
"Y",
"Al",
"Cu"
] |
mp-573608 | mp-573608 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 29.55172763
_cell_length_b 29.55172763
_cell_length_c 29.55172719
_cell_angle_alpha 8.43644090
_cell_angle_beta 8.43644090
_cell_angle_gamma 8.43644262
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34737554
_cell_length_b 4.34737554
_cell_length_c 88.33483094
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.786754249245901,
2.1942128678363315,
7.761204782911861
],
[
2.7048504301657896,
1.5673099516886575,
22.430066890960127
],
[
0,
0,
0
],
[
3.245802339705845,
1.8807614097624943,
15.095635836935998
],
[
0.6674278435090335,
0.38673720716664217,... | [
[
4.33559867054846,
0,
0.3197722419359972
],
[
2.15600600886323,
3.761522819524989,
0.3197722419359972
],
[
0,
0,
29.55172719
]
] | [
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.800528 | 2.3837 | 0.038581 | 166 | 166 | [
"Cd",
"I"
] |
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