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-2062 | mp-2062 | LaSi2 | # generated using pymatgen
data_LaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55718014
_cell_length_b 7.55718014
_cell_length_c 7.55718014
_cell_angle_alpha 146.56203882
_cell_angle_beta 146.56203882
_cell_angle_gamma 48.01269584
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34806600
_cell_length_b 4.34806600
_cell_length_c 13.80697399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0292653785856034,
1.0368191964068518,
2.5277479854645692
],
[
0,
0,
0
],
[
0.4437261677389988,
2.765030905745649,
1.4769107142745297
],
[
2.209816887626051,
2.419065076288611,
-0.200332291322751
],
[
1.0748209870239986,
3.455884272695462,
... | [
[
4.164261279187656,
0,
-1.2508420844783323
],
[
-0.37572232322055354,
4.147276785627407,
-1.2508420847067252
],
[
0,
0,
7.55718014
]
] | [
57,
57,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.614855 | 0 | 0 | 141 | 141 | [
"La",
"Si"
] |
mp-1220351 | mp-1220351 | NbVB4 | # generated using pymatgen
data_NbVB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06819764
_cell_length_b 3.06819764
_cell_length_c 6.35106100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999231
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbVB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06819764
_cell_length_b 3.06819764
_cell_length_c 6.35106100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.1755305
],
[
4.04557942826166e-16,
1.7714246647475278,
1.6843204303829995
],
[
4.04557942826166e-16,
1.7714246647475278,
4.666740569617
],
[
1.5340989983149138,
0.8857123323737639,
1.6843204303829997
],
[
1.53... | [
[
3.0681979966298267,
0,
8.691497547795944e-16
],
[
-1.534098998314913,
2.6571369971212913,
1.878729209488732e-16
],
[
0,
0,
6.351061
]
] | [
41,
23,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.705157 | 0 | 0.011188 | 191 | 191 | [
"B",
"Nb",
"V"
] |
mp-759191 | mp-759191 | Li3(CoO2)4 | # generated using pymatgen
data_Li3(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74708760
_cell_length_b 5.74708760
_cell_length_c 5.74708825
_cell_angle_alpha 60.29554548
_cell_angle_beta 60.29554548
_cell_angle_gamma 60.29554934
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77274200
_cell_length_b 5.77274200
_cell_length_c 14.04590741
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
2.873544125
],
[
0.8270021459015923,
2.354948824641922,
7.171004488586468
],
[
4.149944298295369,
4.709897649283844,
10.018836965759403
],
[
0.8270021459015923,
2.354948824641922,
4.297460363586468
],
[
4.149944298295369,
4.709897649283... | [
[
4.99188001298437,
0,
2.8478324771729358
],
[
1.6540042918031845,
4.709897649283844,
2.8478324771729358
],
[
0,
0,
5.74708825
]
] | [
3,
3,
3,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.588302 | 0 | 0.052428 | 166 | 166 | [
"Co",
"Li",
"O"
] |
mp-1228813 | mp-1228813 | AlV3 | # generated using pymatgen
data_AlV3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.64157121
_cell_length_b 2.64157121
_cell_length_c 8.47142491
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.49642377
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlV3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08680800
_cell_length_b 4.28756460
_cell_length_c 8.47142491
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al... | [
[
0,
0,
0
],
[
0.9017723625267201,
1.2525583886618796,
6.28760169672583
],
[
0,
0,
4.235712455
],
[
0.9017723625267201,
1.2525583886618796,
2.18382321327417
]
] | [
[
2.64157121,
0,
1.6174958635231503e-16
],
[
-0.8380264849465597,
2.5051167773237593,
1.6174958635231503e-16
],
[
0,
0,
8.47142491
]
] | [
13,
23,
23,
23
] | [
1,
1,
1
] | -0.091732 | 0 | 0.042512 | 65 | 65 | [
"Al",
"V"
] |
mp-11417 | mp-11417 | TbGa | # generated using pymatgen
data_TbGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89803674
_cell_length_b 5.89803674
_cell_length_c 4.09467200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.66057094
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TbGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35576600
_cell_length_b 10.96241999
_cell_length_c 4.09467200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.0236680000000005,
0.564172815924671,
1.4198878820166487
],
[
3.0710040000000007,
3.483761977217977,
2.869757942157536
],
[
1.0236680000000007,
1.7178261361007385,
4.323357037441163
],
[
3.0710040000000007,
2.3301086570419094,
-0.033711213266978624
]
... | [
[
4.094672,
0,
2.5072634791791455e-16
],
[
6.5095756252668e-16,
4.047934793142647,
-1.6083909158258154
],
[
0,
0,
5.89803674
]
] | [
65,
65,
31,
31
] | [
1,
1,
1
] | -0.627503 | 0 | 0 | 63 | 63 | [
"Ga",
"Tb"
] |
mp-1209950 | mp-1209950 | NaYb(Pd3O4)2 | # generated using pymatgen
data_NaYb(Pd3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78404000
_cell_length_b 5.78404000
_cell_length_c 5.78404000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_NaYb(Pd3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78404000
_cell_length_b 5.78404000
_cell_length_c 5.78404000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.89202,
2.89202,
2.8920200000000005
],
[
0,
0,
0
],
[
1.45331524252,
0,
2.89202
],
[
4.33072475748,
0,
2.8920200000000005
],
[
2.89202,
1.45331524252,
2.6607504479871527e-16
],
[
2.8920199999999996,
4.33072475748,
4.42265... | [
[
5.78404,
0,
3.5417030360701284e-16
],
[
-3.5417030360701284e-16,
5.78404,
3.5417030360701284e-16
],
[
0,
0,
5.78404
]
] | [
11,
70,
46,
46,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.373102 | 0 | 0 | 200 | 200 | [
"Na",
"O",
"Pd",
"Yb"
] |
mp-7472 | mp-7472 | RbAuO2 | # generated using pymatgen
data_RbAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64179613
_cell_length_b 6.64179613
_cell_length_c 6.13360500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.88998771
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88031600
_cell_length_b 12.35460801
_cell_length_c 6.13360500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.371081346702201,
4.60020375,
3.470917165010921
],
[
3.167931142959663,
1.53340125,
1.3778787114079452
],
[
4.527919143137129,
1.53340125,
4.820712869555179
],
[
0.011093346524734305,
4.60020375,
0.028083006863688764
],
[
4.0439605534644025,
... | [
[
4.539012489661863,
0,
-1.7930002535811336
],
[
9.863589124669865e-16,
6.133605,
3.7557498652421007e-16
],
[
0,
0,
6.64179613
]
] | [
37,
37,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.136231 | 1.4994 | 0 | 63 | 63 | [
"Rb",
"Au",
"O"
] |
mp-1005689 | mp-1005689 | Sm6GaCo2 | # generated using pymatgen
data_Sm6GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44403970
_cell_length_b 8.44403970
_cell_length_c 8.44403970
_cell_angle_alpha 112.14276278
_cell_angle_beta 109.15890969
_cell_angle_gamma 107.15124324
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm6GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42624400
_cell_length_b 9.78788200
_cell_length_c 10.02748800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.6983575763883422,
5.065197966960245,
-2.3286737275010427
],
[
2.2555451413519294,
1.5027847825440475,
-0.12936780247740207
],
[
4.359929510348639,
5.365298882713681,
-3.088276699697808
],
[
5.898764642957303,
0.9518751875027289,
0.1499716381425886
]... | [
[
7.976341041591098,
0,
-2.7712434122987712
],
[
-4.234454918898305,
6.868083665257729,
-2.490105371668835
],
[
0,
0,
8.4440397
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
31,
31,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.219254 | 0 | 0 | 71 | 71 | [
"Co",
"Ga",
"Sm"
] |
mp-753711 | mp-753711 | Ca3(PO4)2 | # generated using pymatgen
data_Ca3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27190972
_cell_length_b 5.27190972
_cell_length_c 7.23381342
_cell_angle_alpha 89.71337223
_cell_angle_beta 89.71337223
_cell_angle_gamma 115.55942578
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62171000
_cell_length_b 8.92011800
_cell_length_c 7.23381342
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.53759144
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.07769415247511771,
3.2733555137396704,
0.0263731366749874
],
[
5.1946431055256586,
0.01416289672374617,
2.000792978348184
],
[
5.2257563504582905,
0.06353328990346711,
5.28576671500179
],
[
0.3553922394355385,
3.0983500491189813,
3.643279846674987
],... | [
[
5.271843752757891,
0,
0.0263731366749874
],
[
-2.2747100534386675,
4.755841747396296,
0.0263731366749874
],
[
0,
0,
7.23381342
]
] | [
20,
20,
20,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.249863 | 4.5064 | 0.076129 | 5 | 5 | [
"Ca",
"O",
"P"
] |
mp-20187 | mp-20187 | LiInSe2 | # generated using pymatgen
data_LiInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34403164
_cell_length_b 7.34403164
_cell_length_c 7.34403164
_cell_angle_alpha 131.44727240
_cell_angle_beta 131.44727240
_cell_angle_gamma 71.10341355
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03882600
_cell_length_b 6.03882600
_cell_length_c 11.95007799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5363642369575907,
4.042300074649002,
1.1892229067917826
],
[
2.1925196558804254,
2.694866716432667,
4.861238726595593
],
[
0,
0,
0
],
[
3.8486750748032605,
1.3474333582163336,
1.189222906399403
],
[
3.2603984320424093,
0.6737166791081666,
... | [
[
5.504830493726095,
0,
-2.4827929137967857
],
[
-1.119791181965244,
5.389733432865335,
-2.482792913012027
],
[
0,
0,
7.34403164
]
] | [
3,
3,
49,
49,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.106468 | 1.9459 | 0 | 122 | 122 | [
"In",
"Li",
"Se"
] |
mp-1103994 | mp-1103994 | Na5(CN2)3 | # generated using pymatgen
data_Na5(CN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27847460
_cell_length_b 6.27847460
_cell_length_c 6.27847460
_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_Na5(CN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24975800
_cell_length_b 7.24975800
_cell_length_c 7.24975800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.4798506553428843,
2.5631765220997584,
1.0464124331013593
],
[
-1.4798506553428843,
2.5631765220997584,
-1.0464124331013596
],
[
2.9597013106857686,
5.126353044199517,
-1.0464124337972813
],
[
2.9597013106857686,
2.7343482209241... | [
[
5.919402621371537,
0,
-2.0928248675945604
],
[
-2.9597013106857686,
5.126353044199517,
-2.0928248662027196
],
[
0,
0,
6.278474599999999
]
] | [
11,
11,
11,
11,
11,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.499273 | 0 | 0.050573 | 229 | 229 | [
"C",
"N",
"Na"
] |
mp-756140 | mp-756140 | Li3MnV4O12 | # generated using pymatgen
data_Li3MnV4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03330700
_cell_length_b 5.41054283
_cell_length_c 7.37951731
_cell_angle_alpha 94.94708049
_cell_angle_beta 90.93610473
_cell_angle_gamma 90.97715479
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3MnV4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03330700
_cell_length_b 5.41054283
_cell_length_c 7.37951731
_cell_angle_alpha 94.94708049
_cell_angle_beta 90.93610473
_cell_angle_gamma 90.97715479
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.5186240589067923,
0.36751276296537827,
1.4702046472116248
],
[
-0.04202302710657358,
3.100681106414781,
1.305607017646991
],
[
2.485685029623599,
0.356405083000696,
5.222856704784494
],
[
-0.05385697539188597,
3.177631836417562,
4.947415748853852
],
... | [
[
5.03263523499081,
0,
-0.08223106333978901
],
[
-0.09990605262301412,
5.3894614093557545,
-0.4665814108800143
],
[
0,
0,
7.37951731
]
] | [
3,
3,
3,
25,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.352742 | 1.1103 | 0.071555 | 1 | 1 | [
"Li",
"Mn",
"O",
"V"
] |
mp-1205302 | mp-1205302 | TcO2 | # generated using pymatgen
data_TcO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84972600
_cell_length_b 4.84972600
_cell_length_c 2.78641600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc... | # generated using pymatgen
data_TcO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84972600
_cell_length_b 4.84972600
_cell_length_c 2.78641600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc... | [
[
2.786416,
2.424863,
2.4248630000000007
],
[
1.393208,
0,
8.530938588732428e-17
],
[
1.393208,
1.3819827706860002,
3.4677432293140003
],
[
-2.331020743959124e-16,
3.806845770686,
3.806845770686001
],
[
1.3932079999999998,
3.4677432293140003,
... | [
[
2.786416,
0,
1.7061877177464856e-16
],
[
-2.9696007113208485e-16,
4.849726,
2.9696007113208485e-16
],
[
0,
0,
4.849726
]
] | [
43,
43,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.835034 | 0 | 0.048336 | 136 | 136 | [
"O",
"Tc"
] |
mp-1246817 | mp-1246817 | Mg2MnCr3S8 | # generated using pymatgen
data_Mg2MnCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23641786
_cell_length_b 7.23755473
_cell_length_c 7.23318869
_cell_angle_alpha 60.14825993
_cell_angle_beta 60.18084682
_cell_angle_gamma 60.14080522
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg2MnCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25198194
_cell_length_b 7.25198194
_cell_length_c 17.70281319
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
7.316464269779148,
5.184830513202588,
12.647553353366813
],
[
1.0381323025849296,
0.735637580239724,
1.7934748552112005
],
[
4.17638252318215,
2.959881057816698,
7.220872327350059
],
[
1.0408450752449898,
2.960684844694746,
5.419777058747513
],
[
... | [
[
6.273462559879664,
0,
3.6003730549669464
],
[
2.0812377078894233,
5.920645831230166,
3.6027969674855425
],
[
0,
0,
7.23755473
]
] | [
12,
12,
25,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.145625 | 0 | 0.038376 | 166 | 166 | [
"Cr",
"Mg",
"Mn",
"S"
] |
mp-1087542 | mp-1087542 | UNiC2 | # generated using pymatgen
data_UNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50556000
_cell_length_b 3.50556000
_cell_length_c 7.36153900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_UNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50556000
_cell_length_b 3.50556000
_cell_length_c 7.36153900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
-1.0732682083047489e-16,
1.75278,
4.993766234501
],
[
1.75278,
0,
2.367772765499
],
[
0,
0,
0
],
[
1.75278,
1.75278,
2.1465364166094977e-16
],
[
-1.0732682083047489e-16,
1.75278,
1.2109584424220001
],
[
1.75278,
0,
6.15058... | [
[
3.50556,
0,
2.1465364166094977e-16
],
[
-2.1465364166094977e-16,
3.50556,
2.1465364166094977e-16
],
[
0,
0,
7.361539
]
] | [
92,
92,
28,
28,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.115293 | 0 | 0.032881 | 129 | 129 | [
"C",
"Ni",
"U"
] |
mp-1219573 | mp-1219573 | SbH7F12 | # generated using pymatgen
data_SbH7F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03465071
_cell_length_b 8.03465071
_cell_length_c 5.20448937
_cell_angle_alpha 72.14288506
_cell_angle_beta 72.14288506
_cell_angle_gamma 47.00677315
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SbH7F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.73613600
_cell_length_b 6.40849000
_cell_length_c 5.20448937
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.53521246
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.131385747795749,
5.811843344412927,
-4.148574014850107
],
[
0.30776963898100046,
4.799612773911433,
2.5791363840056443
],
[
3.8006145762814847,
1.1747861055907958,
1.2355435276848827
],
[
1.5242165500424665,
4.271173451204712,
1.0367533197376255
],
... | [
[
4.953758875178382,
0,
-1.5959268808546363
],
[
-0.8233652825481036,
5.8188550647659705,
-2.55572678477112
],
[
0,
0,
8.03465071
]
] | [
51,
1,
1,
1,
1,
1,
1,
1,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.043468 | 5.0236 | 0 | 5 | 5 | [
"F",
"H",
"Sb"
] |
mp-28567 | mp-28567 | LiBiF4 | # generated using pymatgen
data_LiBiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80311971
_cell_length_b 6.80311971
_cell_length_c 6.80311971
_cell_angle_alpha 133.54937854
_cell_angle_beta 133.54937854
_cell_angle_gamma 67.79268927
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiBiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36559200
_cell_length_b 5.36559200
_cell_length_c 11.29383000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.471081542947133,
1.2116121112834826,
1.2856498937645342
],
[
0.5517026494213949,
3.6348363338504477,
1.285649894062486
],
[
2.011392096184264,
2.4232242225669656,
-2.11590996108649
],
[
0.8645678821825459,
1.7313452425396458,
... | [
[
4.930770989710003,
0,
-2.1159099613844417
],
[
-0.9079867973414744,
4.84644844513393,
-2.115909960788538
],
[
0,
0,
6.80311971
]
] | [
3,
3,
83,
83,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.930695 | 4.8768 | 0 | 88 | 88 | [
"Li",
"Bi",
"F"
] |
mp-33432 | mp-33432 | Mg(FeO2)2 | # generated using pymatgen
data_Mg(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02180190
_cell_length_b 6.02180190
_cell_length_c 6.02180190
_cell_angle_alpha 120.11431507
_cell_angle_beta 119.94044224
_cell_angle_gamma 89.95265133
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mg(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01139400
_cell_length_b 6.02722200
_cell_length_c 8.51963201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.341973315299409,
4.920407661672824,
7.516630380434968
],
[
6.946481202247749,
4.920407661672824,
9.01688140470369
],
[
2.5776579513282996,
1.8838075957174105,
7.568665702741668
],
[
4.368823250919449,
3.0366000659554135,
4.459116651771007
],
[
... | [
[
5.209015773896677,
0,
3.0005020485374443
],
[
1.737465428351071,
4.920407661672824,
3.0054784063572635
],
[
0,
0,
6.021801899617967
]
] | [
12,
12,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.107835 | 1.7022 | 0 | 74 | 74 | [
"Fe",
"Mg",
"O"
] |
mp-867160 | mp-867160 | LiCd2Au | # generated using pymatgen
data_LiCd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74203344
_cell_length_b 4.74203344
_cell_length_c 4.74203344
_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_LiCd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70624800
_cell_length_b 6.70624800
_cell_length_c 6.70624800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.368907141545104,
0.9679635226012373,
2.37101672
],
[
4.106721424635309,
2.9038905678037077,
7.113050159999999
],
[
2.7378142830902066,
1.935927045202473,
4.742033439999999
]
] | [
[
4.106721424635311,
0,
2.3710167199999996
],
[
1.3689071415451024,
3.8718540904049425,
2.37101672
],
[
0,
0,
4.742033439999999
]
] | [
3,
48,
48,
79
] | [
1,
1,
1
] | -0.338038 | 0 | 0 | 225 | 225 | [
"Li",
"Cd",
"Au"
] |
mp-20337 | mp-20337 | ZrPbO3 | # generated using pymatgen
data_ZrPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27679077
_cell_length_b 4.27679077
_cell_length_c 4.17635600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.63483789
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96139399
_cell_length_b 6.13396599
_cell_length_c 4.17635600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.088178,
2.1080997887997106,
2.107665154609605
],
[
4.176356,
0.23503369421178033,
4.03495325865293
],
[
2.088178,
1.8675384550481902,
0.08370120729580253
],
[
2.0881779999999996,
4.138102965757215,
2.290386026063358
],
[
-1.1520398277691633e-16... | [
[
4.176356,
0,
2.557280503749922e-16
],
[
-2.6177130971318943e-16,
4.275049914725533,
-0.12201441292899005
],
[
0,
0,
4.27679077
]
] | [
40,
82,
8,
8,
8
] | [
1,
1,
1
] | -2.843258 | 3.2477 | 0.032542 | 38 | 38 | [
"Zr",
"Pb",
"O"
] |
mp-22184 | mp-22184 | Ba2SmNbO6 | # generated using pymatgen
data_Ba2SmNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12320531
_cell_length_b 6.12320531
_cell_length_c 6.12320531
_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_Ba2SmNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65951999
_cell_length_b 8.65951999
_cell_length_c 8.65951999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7676171170159212,
1.2498940499833755,
3.0616026549999997
],
[
5.302851351047768,
3.7496821499501216,
9.184807965000001
],
[
3.535234234031845,
2.4997880999667483,
6.1232053099999995
],
[
0,
0,
0
],
[
4.476013092221231,
1.1693258795214463,
... | [
[
5.302851351047769,
0,
3.061602655000001
],
[
1.767617117015923,
4.999576199933496,
3.0616026550000006
],
[
0,
0,
6.1232053099999995
]
] | [
56,
56,
62,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.396247 | 2.8562 | 0.000378 | 225 | 225 | [
"Ba",
"Nb",
"O",
"Sm"
] |
mp-864899 | mp-864899 | NpP3 | # generated using pymatgen
data_NpP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40565564
_cell_length_b 5.40565564
_cell_length_c 5.25588700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999555
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NpP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40565564
_cell_length_b 5.40565564
_cell_length_c 5.25588700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.9419152500000005,
1.5604784394238513,
2.7028276988020883
],
[
1.3139717500000012,
3.1209568788477027,
-2.423958258077185e-7
],
[
1.3139717500000003,
0.8688603507652456,
1.5049101372437144
],
[
3.9419152500000014,
3.812574967506308,
-1.1979179113862108
... | [
[
5.255887,
0,
3.2183025956150925e-16
],
[
1.792319672558559e-15,
4.681435318271554,
-2.702828183593738
],
[
0,
0,
5.40565564
]
] | [
93,
93,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.441272 | 0 | 0 | 194 | 194 | [
"Np",
"P"
] |
mp-1079416 | mp-1079416 | ZrTi(PbO3)2 | # generated using pymatgen
data_ZrTi(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02758000
_cell_length_b 4.02758000
_cell_length_c 8.76155400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ZrTi(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02758000
_cell_length_b 4.02758000
_cell_length_c 8.76155400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.01379,
2.01379,
6.692881008168
],
[
2.01379,
2.01379,
2.3487623501040003
],
[
0,
0,
0.055136459322
],
[
0,
0,
4.145686983072
],
[
-1.2330907388274744e-16,
2.01379,
2.63306601585
],
[
2.01379,
0,
2.63306601585
],
[
... | [
[
4.02758,
0,
2.4661814776549488e-16
],
[
-2.4661814776549488e-16,
4.02758,
2.4661814776549488e-16
],
[
0,
0,
8.761554
]
] | [
40,
22,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.767506 | 1.8868 | 0.035689 | 99 | 99 | [
"O",
"Pb",
"Ti",
"Zr"
] |
mp-1094649 | mp-1094649 | Mg2Ga | # generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92075548
_cell_length_b 5.92075548
_cell_length_c 7.20570640
_cell_angle_alpha 78.57739275
_cell_angle_beta 78.57739275
_cell_angle_gamma 30.30438429
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.42984001
_cell_length_b 3.09518000
_cell_length_c 7.20570640
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.83986697
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5475900006853278,
5.53236694450206,
-1.134368005050807
],
[
1.5475900006853274,
1.8266599251861233,
2.0648282394985604
],
[
-7.309887001092949e-16,
3.817405905052169,
3.9190351875074345
],
[
1.5475900006853274,
2.466280074383968,
6.265138213828522
],... | [
[
3.0951800013706556,
0,
1.895251140731737e-16
],
[
-1.5475900006853283,
5.593334288243919,
-1.1725707584976315
],
[
0,
0,
7.2057064
]
] | [
12,
12,
12,
12,
31,
31
] | [
1,
1,
1
] | -0.060458 | 0 | 0.076329 | 8 | 8 | [
"Ga",
"Mg"
] |
mp-1222384 | mp-1222384 | LiTi4O8 | # generated using pymatgen
data_LiTi4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82730100
_cell_length_b 6.49341920
_cell_length_c 6.60498914
_cell_angle_alpha 107.04891823
_cell_angle_beta 73.15832111
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiTi4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.64338901
_cell_length_b 3.82730100
_cell_length_c 6.49341920
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.83800147
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.188466894923856,
0,
6.245226183222618
],
[
2.434251633170814,
1.808512278948326,
1.3373963102947515
],
[
0.7075543534621674,
4.372745082964061,
2.238285654570146
],
[
1.8473453214198454,
4.259708429586768,
-0.6552972323373569
],
[
1.32433360751... | [
[
3.6631443658865175,
0,
-1.108876142441013
],
[
-0.5763001973192977,
6.181257361912386,
-1.9037931650529423
],
[
0,
0,
6.604988850000038
]
] | [
3,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.318737 | 0 | 0.045359 | 5 | 5 | [
"Li",
"O",
"Ti"
] |
mp-20875 | mp-20875 | TbInRh | # generated using pymatgen
data_TbInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54497473
_cell_length_b 7.54497473
_cell_length_c 3.96125900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000642
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54497473
_cell_length_b 7.54497473
_cell_length_c 3.96125900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9806295000000025,
6.534139364383861,
0.6999103129796869
],
[
1.9806295000000016,
3.8732091203289993,
5.308776691079403
],
[
1.9806295000000012,
2.6609302440548626,
1.5362891902433848
],
[
3.9612590000000005,
1.672288821666127,
-0.9654962764316166
],
... | [
[
3.961259,
0,
2.425571577471823e-16
],
[
2.5016401444906484e-15,
6.5341393643838614,
-3.7724866328487625
],
[
0,
0,
7.54497473
]
] | [
65,
65,
65,
49,
49,
49,
45,
45,
45
] | [
1,
1,
1
] | -0.747979 | 0 | 0 | 189 | 189 | [
"In",
"Rh",
"Tb"
] |
mp-1068035 | mp-1068035 | Ca2MgPd2 | # generated using pymatgen
data_Ca2MgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80493711
_cell_length_b 5.80493711
_cell_length_c 5.80493711
_cell_angle_alpha 136.20271521
_cell_angle_beta 118.53553576
_cell_angle_gamma 78.49246796
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca2MgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33008600
_cell_length_b 5.93295400
_cell_length_c 8.99108400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1664650486656256,
1.4903469465419172,
2.9030654733209196
],
[
4.069915333829922,
3.461646336735596,
7.289885697267718
],
[
0,
0,
0
],
[
2.905664540289859,
3.644072817298256,
4.381311713842381
],
[
2.330715842205688,
1.3079204659792565,
... | [
[
4.017649040109225,
0,
1.6149739793585622
],
[
1.218731342386322,
4.951993283277512,
2.773040080582102
],
[
0,
0,
5.804937110647974
]
] | [
20,
20,
12,
46,
46
] | [
1,
1,
1
] | -0.673964 | 0 | 0 | 71 | 71 | [
"Ca",
"Mg",
"Pd"
] |
mp-1218915 | mp-1218915 | SnTe2Pb | # generated using pymatgen
data_SnTe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58471900
_cell_length_b 4.58471900
_cell_length_c 6.50602400
_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_SnTe2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58471900
_cell_length_b 4.58471900
_cell_length_c 6.50602400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2923595,
2.2923595,
3.2530120000000005
],
[
0,
0,
3.253012
],
[
2.2923595,
2.2923595,
2.807330724170027e-16
],
[
0,
0,
0
]
] | [
[
4.584719,
0,
2.807330724170027e-16
],
[
-2.807330724170027e-16,
4.584719,
2.807330724170027e-16
],
[
0,
0,
6.506024
]
] | [
50,
52,
52,
82
] | [
1,
1,
1
] | -0.551165 | 0.4023 | 0.005789 | 123 | 123 | [
"Pb",
"Sn",
"Te"
] |
mp-1224494 | mp-1224494 | HfAlRh | # generated using pymatgen
data_HfAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30422139
_cell_length_b 5.30422139
_cell_length_c 8.21768200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.35556133
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35580400
_cell_length_b 9.15720600
_cell_length_c 8.21768200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.663612950054319,
1.5444209998195035,
6.490563556378
],
[
0.010784155182168628,
3.0959893572283343,
5.584687381108001
],
[
0.010784155182168628,
3.0959893572283343,
2.632994618892
],
[
2.663612950054319,
1.5444209998195035,
1.7271184436220002
],
[
... | [
[
5.30422139,
0,
3.2478988736162124e-16
],
[
-2.600277268777004,
4.62312910047028,
3.2478988736162124e-16
],
[
0,
0,
8.217682
]
] | [
72,
72,
72,
72,
13,
13,
13,
13,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.758582 | 0 | 0.063944 | 38 | 38 | [
"Al",
"Hf",
"Rh"
] |
mp-1205981 | mp-1205981 | TbBiRh | # generated using pymatgen
data_TbBiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70892175
_cell_length_b 7.70892175
_cell_length_c 3.99845800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999786
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbBiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70892175
_cell_length_b 7.70892175
_cell_length_c 3.99845800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0283091720168455e-15,
2.6858840806619306,
1.550695763225109
],
[
3.998458,
2.0258091529807293e-17,
4.607530022913999
],
[
3.998458000000001,
3.9902381345887465,
-2.3037651604925733
],
[
1.9992290000000017,
4.915061316700777,
2.8377117295103633
],
[... | [
[
3.998458,
0,
2.448349395612564e-16
],
[
2.555999254351959e-15,
6.676122215250677,
-3.8544611243534654
],
[
0,
0,
7.708921749999999
]
] | [
65,
65,
65,
83,
83,
83,
45,
45,
45
] | [
1,
1,
1
] | -0.746721 | 0 | 0 | 189 | 189 | [
"Bi",
"Rh",
"Tb"
] |
mp-3288 | mp-3288 | CsNO2 | # generated using pymatgen
data_CsNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07636709
_cell_length_b 6.07636709
_cell_length_c 8.09620300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999009
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07636709
_cell_length_b 6.07636709
_cell_length_c 8.09620300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.0983096269249693,
3.6343781579888517,
2.6987343333333347
],
[
0.9398743731633092,
1.6279098419255065,
5.397468666666668
],
[
1.1584352537616596,
5.262287999914358,
1.5608756564259042e-15
],
[
0.9376716897632453,
1.6240946831255687,
1.3493698654010016
... | [
[
6.076368000176557,
0,
1.7212949630711875e-15
],
[
-3.038184000088279,
5.262287999914358,
3.7207017536064085e-16
],
[
0,
0,
8.096203
]
] | [
55,
55,
55,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.271365 | 2.3904 | 0 | 152 | 152 | [
"Cs",
"N",
"O"
] |
mp-1223892 | mp-1223892 | K3RbMn2F12 | # generated using pymatgen
data_K3RbMn2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98525727
_cell_length_b 8.46117700
_cell_length_c 5.98525727
_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_K3RbMn2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98525727
_cell_length_b 5.98525727
_cell_length_c 8.46117700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.98525727,
2.992628635,
2.1152942500000003
],
[
2.992628635,
4.620209493670018e-32,
2.11529425
],
[
5.98525727,
2.992628635,
6.34588275
],
[
2.9926286349999995,
5.98525727,
6.34588275
],
[
2.7584518179084518e-33,
2.852202507028179e-32,
0... | [
[
5.98525727,
0,
3.6649130788894627e-16
],
[
-3.6649130788894627e-16,
5.98525727,
3.6649130788894627e-16
],
[
0,
0,
8.461177
]
] | [
19,
19,
19,
37,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.894857 | 3.37 | 0.00197 | 115 | 115 | [
"F",
"K",
"Mn",
"Rb"
] |
mp-1113542 | mp-1113542 | Cs2LuAgCl6 | # generated using pymatgen
data_Cs2LuAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61589642
_cell_length_b 7.61589642
_cell_length_c 7.61589642
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2LuAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77050401
_cell_length_b 10.77050401
_cell_length_c 10.77050401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.198519924103654,
1.5545883469074286,
3.807948210000002
],
[
6.595559772310961,
4.663765040722282,
11.423844630000001
],
[
0,
0,
0
],
[
4.397039848207307,
3.1091766938148555,
7.61589642
],
[
3.2566895487739846,
4.721875553129681,
5.64075... | [
[
6.5955597723109625,
0,
3.8079482099999997
],
[
2.1985199241036524,
6.218353387629709,
3.807948210000001
],
[
0,
0,
7.61589642
]
] | [
55,
55,
71,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.217611 | 3.7426 | 0 | 225 | 225 | [
"Ag",
"Cl",
"Cs",
"Lu"
] |
mp-541310 | mp-541310 | CaGaGe | # generated using pymatgen
data_CaGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24428061
_cell_length_b 4.24428061
_cell_length_c 17.64258600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000944
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24428061
_cell_length_b 4.24428061
_cell_length_c 17.64258600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
8.821293
],
[
0,
0,
13.231939500000001
],
[
0,
0,
4.4106465
],
[
2.122140002201236,
1.225218334623548,
14.959554448878002
],
[
1.389895604385822e-16,
2.4504366692470962,
6.1382614488780005
],
[
1... | [
[
4.244280004402472,
0,
1.2023066728725871e-15
],
[
-2.1221400022012364,
3.675655003870644,
2.5988723318598375e-16
],
[
0,
0,
17.642586
]
] | [
20,
20,
20,
20,
31,
31,
31,
31,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.523974 | 0 | 0 | 194 | 194 | [
"Ca",
"Ga",
"Ge"
] |
mp-1217421 | mp-1217421 | TbZnCuAs2 | # generated using pymatgen
data_TbZnCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12558712
_cell_length_b 4.12558712
_cell_length_c 6.72384300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998592
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TbZnCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12558712
_cell_length_b 4.12558712
_cell_length_c 6.72384300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.684576595584341e-16,
2.381908665325316,
0.10920865800600041
],
[
2.062793999001905,
1.1909543326626582,
4.195819232703
],
[
0,
0,
2.4228897581489988
],
[
0,
0,
5.026502968451999
],
[
2.062793999001905,
1.1909543326626582,
1.693265382690... | [
[
4.125587998003811,
0,
1.1686839639180122e-15
],
[
-2.0627939990019053,
3.572862997987974,
2.526193530555773e-16
],
[
0,
0,
6.723843
]
] | [
65,
30,
29,
33,
33
] | [
1,
1,
1
] | -0.670483 | 0.0556 | 0.017435 | 156 | 156 | [
"As",
"Cu",
"Tb",
"Zn"
] |
mp-8720 | mp-8720 | Rb2MnTe2 | # generated using pymatgen
data_Rb2MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.09730145
_cell_length_b 9.09730145
_cell_length_c 9.09730145
_cell_angle_alpha 133.67310725
_cell_angle_beta 129.65684122
_cell_angle_gamma 70.80822504
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15694600
_cell_length_b 7.73871800
_cell_length_c 14.83017000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.885052555198189,
3.652138509026297,
2.320492312214972
],
[
2.090712115341973,
1.2373718602662476,
4.886604489804384
],
[
0.2866879259866439,
3.208656706307144,
0.6700733668337214
],
[
3.0810283658428603,
5.623423355067194,
-1.8960388107556911
],
[
... | [
[
6.579999389704485,
0,
-2.8152236326165863
],
[
-1.4082589085196506,
6.860795215333441,
-3.291512138334721
],
[
0,
0,
9.09730145
]
] | [
37,
37,
37,
37,
25,
25,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.925378 | 0 | 0 | 72 | 72 | [
"Mn",
"Rb",
"Te"
] |
mp-20261 | mp-20261 | Mn(GaSe2)2 | # generated using pymatgen
data_Mn(GaSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81400557
_cell_length_b 6.81400557
_cell_length_c 6.81400557
_cell_angle_alpha 130.40090455
_cell_angle_beta 130.40090455
_cell_angle_gamma 72.76666134
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Mn(GaSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71620000
_cell_length_b 5.71620000
_cell_length_c 10.97145400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.0406092217597065,
2.5347091837926707,
-2.3976310325400374
],
[
0.4663855593896869,
3.8020637756890068,
1.0093717527339212
],
[
1.6555744927490632,
1.931453467468382,
-0.048090550903915175
],
[
-0.07732810638259563,
3.0396587391... | [
[
5.189056546499747,
0,
-2.397631033087956
],
[
-1.107838102980333,
5.069418367585342,
-2.3976310319921197
],
[
0,
0,
6.81400557
]
] | [
25,
31,
31,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.830187 | 0.8787 | 0 | 82 | 82 | [
"Mn",
"Ga",
"Se"
] |
mp-882 | mp-882 | Ti6O | # generated using pymatgen
data_Ti6O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11325189
_cell_length_b 5.11325189
_cell_length_c 4.74970900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999857
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Ti6O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11325189
_cell_length_b 5.11325189
_cell_length_c 4.74970900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
3.5107854050220006,
1.4683710005681205,
-0.8477644168801834
],
[
1.238923594978002,
4.428206096497595,
0.8610970740153611
],
[
1.2389235949780009,
1.4683710005681205,
0.8477643435843663
],
[
1.2389235949780013,
2.959835095929475,
3.4043902513600948
],
... | [
[
4.749709,
0,
2.908357961865688e-16
],
[
1.6953691253448183e-15,
4.428206096497595,
-2.556626055520089
],
[
0,
0,
5.11325189
]
] | [
22,
22,
22,
22,
22,
22,
8
] | [
1,
1,
1
] | -0.904961 | 0 | 0.011734 | 162 | 162 | [
"O",
"Ti"
] |
mp-1114677 | mp-1114677 | Rb3SbF6 | # generated using pymatgen
data_Rb3SbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89303954
_cell_length_b 6.89303954
_cell_length_c 6.89303954
_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_Rb3SbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74823000
_cell_length_b 9.74823000
_cell_length_c 9.74823000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9898491169768673,
1.4070358041524071,
3.446519770000002
],
[
5.969547350930602,
4.22110741245722,
10.339559310000002
],
[
3.9796982339537346,
2.8140716083048143,
6.893039540000002
],
[
0,
0,
0
],
[
2.889244999057476,
4.356205362228717,
... | [
[
5.969547350930601,
0,
3.4465197700000014
],
[
1.9898491169768673,
5.628143216609626,
3.446519770000001
],
[
0,
0,
6.89303954
]
] | [
37,
37,
37,
51,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.837066 | 3.8167 | 0.022537 | 225 | 225 | [
"F",
"Rb",
"Sb"
] |
mp-22864 | mp-22864 | Bi2Pt | # generated using pymatgen
data_Bi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83318600
_cell_length_b 6.83318600
_cell_length_c 6.83318600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Bi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83318600
_cell_length_b 6.83318600
_cell_length_c 6.83318600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
2.528934805856,
2.528934805856,
2.528934805856
],
[
0.8876581941439998,
4.304251194144,
5.945527805856001
],
[
5.945527805856,
0.887658194144,
4.304251194144001
],
[
4.304251194144,
5.945527805856,
0.8876581941440006
],
[
4.304251194144,
4.30... | [
[
6.833186,
0,
4.1841196814392533e-16
],
[
-4.1841196814392533e-16,
6.833186,
4.1841196814392533e-16
],
[
0,
0,
6.833186
]
] | [
83,
83,
83,
83,
83,
83,
83,
83,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.23804 | 0 | 0.009289 | 205 | 205 | [
"Bi",
"Pt"
] |
mp-776532 | mp-776532 | HfO2 | # generated using pymatgen
data_HfO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85944900
_cell_length_b 4.85944900
_cell_length_c 3.22453100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | # generated using pymatgen
data_HfO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85944900
_cell_length_b 4.85944900
_cell_length_c 3.22453100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | [
[
0,
0,
0
],
[
1.6122654999999995,
2.4297245,
2.4297245000000003
],
[
1.6122654999999995,
3.9131150422909995,
0.9463339577090004
],
[
-9.083147397510648e-17,
1.4833905422909999,
1.483390542291
],
[
-2.0672395919838384e-16,
3.376058457709,
3... | [
[
3.224531,
0,
1.974455783950707e-16
],
[
-2.975554331734903e-16,
4.859449,
2.975554331734903e-16
],
[
0,
0,
4.859449
]
] | [
72,
72,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.994975 | 3.9087 | 0.024836 | 136 | 136 | [
"Hf",
"O"
] |
mp-1188425 | mp-1188425 | NpB4 | # generated using pymatgen
data_NpB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06495100
_cell_length_b 7.06495100
_cell_length_c 3.99034800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np... | # generated using pymatgen
data_NpB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06495100
_cell_length_b 7.06495100
_cell_length_c 3.99034800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np... | [
[
3.9903479999999996,
5.7368673811179995,
2.204391881118001
],
[
3.990348,
1.3280836188820002,
4.8605591188820005
],
[
3.990348,
2.2043918811180006,
1.3280836188820004
],
[
3.9903479999999996,
4.8605591188820005,
5.736867381118
],
[
3.1880246890320... | [
[
3.990348,
0,
2.443383452842021e-16
],
[
-4.326034814141446e-16,
7.064951,
4.326034814141446e-16
],
[
0,
0,
7.064951
]
] | [
93,
93,
93,
93,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.418897 | 0 | 0 | 127 | 127 | [
"B",
"Np"
] |
mp-1025174 | mp-1025174 | U2Mo2C3 | # generated using pymatgen
data_U2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16131276
_cell_length_b 6.16131276
_cell_length_c 5.57773931
_cell_angle_alpha 68.90045325
_cell_angle_beta 68.90045325
_cell_angle_gamma 29.72056962
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.91048399
_cell_length_b 3.16029600
_cell_length_c 5.57773931
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.86656220
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.1119689138836977,
0.9908900574744589,
4.190774521354027
],
[
1.4098500482035718,
4.185551945181747,
-0.8478875489430324
],
[
0.29177730185580186,
1.7409668565433487,
1.0996466423292548
],
[
2.2300416602314677,
3.435475146112858,
2.2432403300817403
],... | [
[
3.05459699559247,
0,
-0.8104986050272943
],
[
-0.5327780335052004,
5.176442002656207,
-2.00792718256171
],
[
0,
0,
6.1613127599999995
]
] | [
92,
92,
42,
42,
6,
6,
6
] | [
1,
1,
1
] | -0.205168 | 0 | 0.052841 | 12 | 12 | [
"C",
"Mo",
"U"
] |
mp-2233 | mp-2233 | Th2Ag | # generated using pymatgen
data_Th2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12452530
_cell_length_b 6.12452530
_cell_length_c 6.12452530
_cell_angle_alpha 103.38188784
_cell_angle_beta 103.38188784
_cell_angle_gamma 122.48774736
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59322400
_cell_length_b 7.59322400
_cell_length_c 5.89280400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
6.457594804459911,
4.339532614869166,
6.605918824539485
],
[
1.2915189609064857,
1.0296875702146298,
3.7709938849158555
],
[
4.670711163039176,
2.684610092541898,
3.7376266209306532
],
[
3.078402602327221,
2.6846100925418974,
6.639286088524688
],
[
... | [
[
5.166075843256703,
0,
2.8349249394607994
],
[
2.583037922109694,
5.369220185083796,
1.417462469994542
],
[
0,
0,
6.1245253
]
] | [
90,
90,
90,
90,
47,
47
] | [
1,
1,
1
] | -0.067638 | 0 | 0.018752 | 140 | 140 | [
"Th",
"Ag"
] |
mp-1185076 | mp-1185076 | LaHoIn2 | # generated using pymatgen
data_LaHoIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46182713
_cell_length_b 5.46182713
_cell_length_c 5.46182713
_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_LaHoIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72419000
_cell_length_b 7.72419000
_cell_length_c 7.72419000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.1533873637727003,
2.2297815886316483,
5.46182713
],
[
4.730081045659051,
3.3446723829474707,
8.192740695
],
[
1.5766936818863502,
1.1148907943158233,
2.7309135650000003
]
] | [
[
4.730081045659051,
0,
2.7309135650000003
],
[
1.5766936818863502,
4.459563177263293,
2.730913565
],
[
0,
0,
5.461827129999999
]
] | [
57,
67,
49,
49
] | [
1,
1,
1
] | -0.47258 | 0 | 0 | 225 | 225 | [
"Ho",
"In",
"La"
] |
mp-1102390 | mp-1102390 | Eu2Ge3Au | # generated using pymatgen
data_Eu2Ge3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75037297
_cell_length_b 8.71023476
_cell_length_c 6.22010994
_cell_angle_alpha 69.47661227
_cell_angle_beta 68.78566143
_cell_angle_gamma 41.73772630
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu2Ge3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71652800
_cell_length_b 8.87587800
_cell_length_c 15.08293400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7289995485642944,
4.333256779460928,
-2.1807064458472567
],
[
4.1596583626347625,
1.416261618386584,
-2.1807064439807164
],
[
0.7538362671430969,
4.312138798385634,
2.1744109341662563
],
[
4.134821644055963,
1.4373795994618774,
2.174410936005772
],
... | [
[
5.825314332512393,
0,
-2.180706443074473
],
[
-0.9366564213133353,
5.749518397847512,
-2.1807064467535007
],
[
0,
0,
8.71023476
]
] | [
63,
63,
63,
63,
32,
32,
32,
32,
32,
32,
79,
79
] | [
1,
1,
1
] | -0.65132 | 0 | 0 | 69 | 69 | [
"Au",
"Eu",
"Ge"
] |
mp-16501 | mp-16501 | HfAlPd2 | # generated using pymatgen
data_HfAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54692712
_cell_length_b 4.54692712
_cell_length_c 4.54692712
_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_HfAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43032600
_cell_length_b 6.43032600
_cell_length_c 6.43032600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6251695967176105,
1.8562752236037747,
4.5469271199999985
],
[
0,
0,
0
],
[
1.3125847983588046,
0.928137611801887,
2.2734635599999984
],
[
3.937754395076415,
2.784412835405663,
6.820390679999999
]
] | [
[
3.9377543950764147,
0,
2.2734635600000006
],
[
1.3125847983588048,
3.7125504472075512,
2.27346356
],
[
0,
0,
4.546927119999999
]
] | [
72,
13,
46,
46
] | [
1,
1,
1
] | -0.828651 | 0 | 0 | 225 | 225 | [
"Hf",
"Al",
"Pd"
] |
mp-989569 | mp-989569 | Rb2NaPbF6 | # generated using pymatgen
data_Rb2NaPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45389653
_cell_length_b 6.45389653
_cell_length_c 6.45389653
_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_Rb2NaPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12718800
_cell_length_b 9.12718800
_cell_length_c 9.12718800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.589238348376237,
3.9521883378047376,
9.680844794999999
],
[
1.8630794494587457,
1.3173961126015792,
3.2269482650000003
],
[
3.7261588989174914,
2.6347922252031584,
6.453896529999999
],
[
0,
0,
0
],
[
4.666347038451254,
1.305165407092186,
... | [
[
5.589238348376238,
0,
3.2269482649999994
],
[
1.863079449458745,
5.269584450406317,
3.226948264999999
],
[
0,
0,
6.45389653
]
] | [
37,
37,
11,
82,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.764003 | 0 | 0 | 225 | 225 | [
"F",
"Na",
"Pb",
"Rb"
] |
mp-1216713 | mp-1216713 | V(CoSe2)2 | # generated using pymatgen
data_V(CoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44489400
_cell_length_b 6.05339108
_cell_length_c 6.48133318
_cell_angle_alpha 115.22553404
_cell_angle_beta 74.58817741
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_V(CoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.49653650
_cell_length_b 3.44489400
_cell_length_c 6.05339108
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.23663071
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.6246459480466183,
1.6925550035184267,
2.2659299715696544
],
[
0.021352067532653406,
0.03946882391055869,
0.0774492811124772
],
[
1.9601396330268002,
3.71799687680003,
0.6291777593195383
],
[
1.4308566606424844,
5.287893917443299,
-1.290817937159386
]... | [
[
3.321017637264367,
0,
-0.9154979651615854
],
[
-0.7111816368880522,
5.429746032543497,
-2.5798492725070092
],
[
0,
0,
6.481333180396394
]
] | [
23,
27,
27,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.682109 | 0 | 0.043263 | 8 | 8 | [
"Co",
"Se",
"V"
] |
mp-1221196 | mp-1221196 | Na4Eu(SiTe3)2 | # generated using pymatgen
data_Na4Eu(SiTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72061593
_cell_length_b 7.72061593
_cell_length_c 8.51669282
_cell_angle_alpha 81.26596297
_cell_angle_beta 81.26596297
_cell_angle_gamma 119.89827411
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Na4Eu(SiTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73248400
_cell_length_b 13.36564000
_cell_length_c 8.51669282
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.65170272
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
-0.1881141570544443,
4.310691077572908,
7.344332605164178
],
[
3.747265965574007,
2.141133263833264,
-1.1723602148358214
],
[
7.629775610497643,
0.0007227127331474698,
-1.1723602148358214
],
[
-2.1248099688751223,
5.3783829905376015,
3.0859861951641783
... | [
[
7.63108654552154,
0,
-1.1723602148358214
],
[
-4.073690453551838,
6.45279226024521,
-1.1723602148358214
],
[
0,
0,
8.51669282
]
] | [
11,
11,
11,
11,
63,
14,
14,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.970256 | 0.5258 | 0 | 5 | 5 | [
"Eu",
"Na",
"Si",
"Te"
] |
mp-1217070 | mp-1217070 | Ti2RePt | # generated using pymatgen
data_Ti2RePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18390100
_cell_length_b 3.18390100
_cell_length_c 6.12926700
_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_Ti2RePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18390100
_cell_length_b 3.18390100
_cell_length_c 6.12926700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5919505,
1.5919505,
1.5881421138360001
],
[
1.5919505,
1.5919505,
4.541124886164
],
[
0,
0,
3.0646335
],
[
0,
0,
0
]
] | [
[
3.183901,
0,
1.9495770842260286e-16
],
[
-1.9495770842260286e-16,
3.183901,
1.9495770842260286e-16
],
[
0,
0,
6.129267
]
] | [
22,
22,
75,
78
] | [
1,
1,
1
] | -0.732572 | 0 | 0 | 123 | 123 | [
"Pt",
"Re",
"Ti"
] |
mp-1038916 | mp-1038916 | MgAl3 | # generated using pymatgen
data_MgAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09313006
_cell_length_b 5.09313006
_cell_length_c 5.09313006
_cell_angle_alpha 132.20420306
_cell_angle_beta 132.20420306
_cell_angle_gamma 69.90670095
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12653600
_cell_length_b 4.12653600
_cell_length_c 8.34885001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
0
],
[
1.5160220902764132,
1.8496673607659073,
-1.6716929660214321
],
[
0.3876515450026715,
2.774501041148861,
0.8748720640318828
],
[
2.6443926355501546,
0.9248336803829539,
0.874872063925253
]
] | [
[
3.7727631808238957,
0,
-1.6716929661280617
],
[
-0.7407190002710702,
3.6993347215318146,
-1.671692965914802
],
[
0,
0,
5.09313006
]
] | [
12,
13,
13,
13
] | [
1,
1,
1
] | 0.008559 | 0 | 0.025026 | 139 | 139 | [
"Mg",
"Al"
] |
mp-1209933 | mp-1209933 | Nd9Ga4 | # generated using pymatgen
data_Nd9Ga4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91576380
_cell_length_b 8.91576380
_cell_length_c 8.91576380
_cell_angle_alpha 94.88549732
_cell_angle_beta 94.88549732
_cell_angle_gamma 146.06491018
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd9Ga4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.05993600
_cell_length_b 12.05993600
_cell_length_c 5.20377400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.169951034630353,
2.367321755936153,
5.081250313247335
],
[
6.295931228275356,
6.160340771526079,
6.112439230250495
],
[
4.286401915270198,
4.0090247074105445,
3.7828817568716873
],
[
3.179480347635511,
4.518637820051686,
7.41080778662614
],
[
0... | [
[
4.977254841319376,
0,
1.5186171621433961
],
[
2.4886274215863327,
8.527662527462232,
0.7593085813544315
],
[
0,
0,
8.9157638
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.36567 | 0 | 0.00235 | 87 | 87 | [
"Ga",
"Nd"
] |
mp-2361 | mp-2361 | Hf5Al3 | # generated using pymatgen
data_Hf5Al3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11322392
_cell_length_b 8.11322392
_cell_length_c 5.70852200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999936
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf5Al3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11322392
_cell_length_b 8.11322392
_cell_length_c 5.70852200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.427130500000002,
7.026258066624354,
2.1283744053452254
],
[
4.2813915000000025,
7.026258066624355,
-2.1283745623133346
],
[
4.281391500000001,
1.6699026496623444,
-0.9641187567383511
],
[
1.4271305,
1.6699026496623444,
0.9641187194323688
],
[
1... | [
[
5.708522,
0,
3.4954615975811235e-16
],
[
2.690051170446099e-15,
7.026258066624355,
-4.0566120384840545
],
[
0,
0,
8.11322392
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.29167 | 0 | 0.052947 | 193 | 193 | [
"Hf",
"Al"
] |
mp-754130 | mp-754130 | LiMn4O8 | # generated using pymatgen
data_LiMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74951800
_cell_length_b 6.11821378
_cell_length_c 6.04828433
_cell_angle_alpha 56.30268402
_cell_angle_beta 61.62101336
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74501458
_cell_length_b 5.74501458
_cell_length_c 15.25857745
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.456284101369856,
2.3594543528908725,
0.33083173936118304
],
[
2.545116095496924,
0,
4.721351351572226
],
[
0.9111680058729319,
2.3594543528908725,
4.681906881107256
],
[
3.4562841013698566,
2.359454352890872,
-2.6933104250782494
],
[
0,
0,
... | [
[
5.09023219099385,
0,
-2.6538659546132792
],
[
-3.2678961792479866,
4.718908705781745,
-0.07888894092994145
],
[
0,
0,
6.048284328878866
]
] | [
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.871455 | 0 | 0.079008 | 166 | 166 | [
"Li",
"Mn",
"O"
] |
mp-14444 | mp-14444 | Hf(PS3)2 | # generated using pymatgen
data_Hf(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.37112279
_cell_length_b 11.66192673
_cell_length_c 7.13910671
_cell_angle_alpha 78.24507545
_cell_angle_beta 67.35431303
_cell_angle_gamma 34.40061152
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Hf(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23683200
_cell_length_b 11.66284600
_cell_length_c 21.82101600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.12053759026537858,
5.471490129508756,
6.438683171692674
],
[
0.42911080181680317,
0.6494401241250803,
2.062140737049841
],
[
-0.4244445313910374,
3.334859060323271,
3.4048209026148815
],
[
2.925565534572832,
5.739538245208024,
7.781363340193794
],
... | [
[
6.989385117158002,
0,
-1.454420924500421
],
[
-2.741225987787901,
6.429400007178234,
-1.4544209323094168
],
[
0,
0,
11.66192673
]
] | [
72,
72,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.017844 | 2.3279 | 0 | 43 | 43 | [
"Hf",
"P",
"S"
] |
mp-755175 | mp-755175 | Al2O3 | # generated using pymatgen
data_Al2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84648960
_cell_length_b 4.84648960
_cell_length_c 9.08588700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999457
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84648960
_cell_length_b 4.84648960
_cell_length_c 9.08588700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4232449988864118,
1.3990609993166505,
0.33757704559800117
],
[
2.4232449988864118,
1.3990609993166505,
6.814415250000001
],
[
0,
0,
0
],
[
0,
0,
4.5429435
],
[
2.4232449988864118,
1.3990609993166505,
4.205366454402001
],
[
1.566... | [
[
4.8464899977728235,
0,
1.3728988799721902e-15
],
[
-2.423244998886413,
4.197182997949952,
2.967618987870468e-16
],
[
0,
0,
9.085887
]
] | [
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.354539 | 5.4938 | 0.072012 | 163 | 163 | [
"Al",
"O"
] |
mp-13816 | mp-13816 | Cs2NaErF6 | # generated using pymatgen
data_Cs2NaErF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47720277
_cell_length_b 6.47720277
_cell_length_c 6.47720277
_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_Cs2NaErF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16014800
_cell_length_b 9.16014800
_cell_length_c 9.16014800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.869807381427646,
1.3221534789201512,
3.238601385000002
],
[
5.609422144282935,
3.966460436760447,
9.715804155
],
[
0,
0,
0
],
[
3.7396147628552905,
2.644306957840299,
6.477202770000002
],
[
5.5140844055187035,
3.8990464751772667,
6.4772... | [
[
5.609422144282935,
0,
3.2386013849999995
],
[
1.8698073814276448,
5.288613915680595,
3.2386013850000004
],
[
0,
0,
6.47720277
]
] | [
55,
55,
11,
68,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.609766 | 6.8648 | 0 | 225 | 225 | [
"Cs",
"Na",
"Er",
"F"
] |
mp-1223022 | mp-1223022 | LaU3Al8 | # generated using pymatgen
data_LaU3Al8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.40798962
_cell_length_b 9.40798962
_cell_length_c 9.40798984
_cell_angle_alpha 34.34538389
_cell_angle_beta 34.34538389
_cell_angle_gamma 34.34537767
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaU3Al8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55546852
_cell_length_b 5.55546852
_cell_length_c 26.53304983
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.9469826266059177,
0.5815836615909428,
6.3436140847537
],
[
4.7183866277635955,
2.8977686545441252,
3.547579627277475
],
[
7.702939355111878,
4.7307136892419805,
3.297746017316469
],
[
3.9905035280609407,
2.450743644325644,
5.902963201078302
],
[
... | [
[
5.307801683173185,
0,
1.6402675237652313
],
[
2.4004563699953794,
4.7339801355355,
1.6402675237652318
],
[
0,
0,
9.40798984
]
] | [
57,
92,
92,
92,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.216514 | 0 | 0.058031 | 160 | 160 | [
"Al",
"La",
"U"
] |
mp-560645 | mp-560645 | Ca2NbInO6 | # generated using pymatgen
data_Ca2NbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79387700
_cell_length_b 5.57717000
_cell_length_c 9.78293182
_cell_angle_alpha 55.13190031
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2NbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57717000
_cell_length_b 5.79387700
_cell_length_c 9.78293182
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.86809969
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.07883314856381954,
2.5770875202150005,
1.9865072718980468
],
[
5.498326282905557,
3.2167894797849996,
6.029255461409159
],
[
2.867412864298508,
0.31985097978500004,
5.99438863855165
],
[
2.709746567170867,
5.4740260202150015,
2.021374094755557
],
[... | [
[
5.577159431469377,
0,
-0.010857480010257468
],
[
-3.5477264613517347e-16,
5.793877,
3.5477264613517347e-16
],
[
0,
0,
8.026620213317463
]
] | [
20,
20,
20,
20,
41,
41,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.994148 | 0 | 0.006496 | 14 | 14 | [
"Ca",
"In",
"Nb",
"O"
] |
mp-867131 | mp-867131 | SmMgCd2 | # generated using pymatgen
data_SmMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16306179
_cell_length_b 5.16306179
_cell_length_c 5.16306179
_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_SmMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30167201
_cell_length_b 7.30167201
_cell_length_c 7.30167201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9808951142991713,
2.1078111493267935,
5.16306179
],
[
0,
0,
0
],
[
1.4904475571495859,
1.0539055746633963,
2.5815308950000007
],
[
4.471342671448757,
3.1617167239901893,
7.744592685
]
] | [
[
4.471342671448757,
0,
2.5815308949999998
],
[
1.4904475571495868,
4.215622298653585,
2.5815308949999998
],
[
0,
0,
5.16306179
]
] | [
62,
12,
48,
48
] | [
1,
1,
1
] | -0.324513 | 0 | 0 | 225 | 225 | [
"Sm",
"Mg",
"Cd"
] |
mp-1185211 | mp-1185211 | LaY3 | # generated using pymatgen
data_LaY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28677742
_cell_length_b 6.28677742
_cell_length_c 6.28677742
_cell_angle_alpha 131.53312379
_cell_angle_beta 131.53312379
_cell_angle_gamma 70.96741419
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16088200
_cell_length_b 5.16088200
_cell_length_c 10.23840199
_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
],
[
3.291208328673902,
1.152126053383399,
1.0250774353029062
],
[
0.4614073255816924,
3.456378160150196,
1.0250774354082832
],
[
1.8763078271277973,
2.3042521067667976,
-2.1183112746444053
]
] | [
[
4.706108830220007,
0,
-2.118311274749782
],
[
-0.9534931759644124,
4.608504213533595,
-2.1183112745390287
],
[
0,
0,
6.28677742
]
] | [
57,
39,
39,
39
] | [
1,
1,
1
] | 0.038361 | 0 | 0.038361 | 139 | 139 | [
"La",
"Y"
] |
mp-1079768 | mp-1079768 | Ti2HPd | # generated using pymatgen
data_Ti2HPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89511100
_cell_length_b 2.89511100
_cell_length_c 11.93432500
_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_Ti2HPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89511100
_cell_length_b 2.89511100
_cell_length_c 11.93432500
_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,
3.9653942990999997
],
[
0,
0,
7.9689307009
],
[
1.4475555,
1.4475555,
10.032530639625
],
[
1.4475555,
1.4475555,
1.901794360375
],
[
1.4475555,
1.4475555,
3.8123485153
],
[
1.4475555,
1.4475555,
8.121976484700001
]... | [
[
2.895111,
0,
1.7727442096631464e-16
],
[
-1.7727442096631464e-16,
2.895111,
1.7727442096631464e-16
],
[
0,
0,
11.934325
]
] | [
22,
22,
22,
22,
1,
1,
46,
46
] | [
1,
1,
1
] | -0.459237 | 0 | 0.071968 | 123 | 123 | [
"H",
"Pd",
"Ti"
] |
mvc-4372 | mvc-4372 | Ca2TaCoO6 | # generated using pymatgen
data_Ca2TaCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72227700
_cell_length_b 5.47816600
_cell_length_c 5.65828561
_cell_angle_alpha 89.41136548
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2TaCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47816600
_cell_length_b 7.72227700
_cell_length_c 5.65828561
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.58863452
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.09714838432281754,
0.2528780711964253,
1.9305692499999991
],
[
2.6384821841545536,
3.217889581237476,
1.9305692499999996
],
[
2.781553816176979,
2.4400974236496524,
5.7917077500000005
],
[
5.322887616008715,
5.405108933690703,
5.7917077500000005
],
... | [
[
5.478166,
0,
3.3544092285489296e-16
],
[
-0.058129999668467124,
5.657987004887128,
3.4647006804740145e-16
],
[
0,
0,
7.722277
]
] | [
20,
20,
20,
20,
73,
73,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.892499 | 0.3612 | 0.037271 | 11 | 11 | [
"Ca",
"Co",
"O",
"Ta"
] |
mp-570181 | mp-570181 | Np3Se4 | # generated using pymatgen
data_Np3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27585700
_cell_length_b 7.27585700
_cell_length_c 7.27585700
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Np3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40143600
_cell_length_b 8.40143600
_cell_length_c 8.40143600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1102230246251565e-16,
1.4851780909136105,
1.81896425
],
[
3.0011378977075824,
3.7129452272840258,
3.031607082862891
],
[
-1.1102230246251565e-16,
4.455534272740832,
-1.8189642500000012
],
[
5.573541810028367,
0.7425890454568056,
3.0316070824596535
]... | [
[
6.859743766188759,
0,
-2.4252856677419636
],
[
-3.4298718830943797,
5.940712363654442,
-2.4252856661290187
],
[
0,
0,
7.275857
]
] | [
93,
93,
93,
93,
93,
93,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.378735 | 0 | 0.034223 | 220 | 220 | [
"Np",
"Se"
] |
mp-12940 | mp-12940 | HoIn5Rh | # generated using pymatgen
data_HoIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65675300
_cell_length_b 4.65675300
_cell_length_c 7.55090400
_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_HoIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65675300
_cell_length_b 4.65675300
_cell_length_c 7.55090400
_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
],
[
2.3283765,
2.3283765,
2.8514388279349173e-16
],
[
2.3283765,
0,
5.279969622
],
[
-1.4257194139674587e-16,
2.3283765,
2.270934378
],
[
2.3283765,
0,
2.270934378
],
[
-1.4257194139674587e-16,
2.3283765,
5.279969... | [
[
4.656753,
0,
2.8514388279349173e-16
],
[
-2.8514388279349173e-16,
4.656753,
2.8514388279349173e-16
],
[
0,
0,
7.550904
]
] | [
67,
49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | -0.392573 | 0 | 0 | 123 | 123 | [
"Ho",
"In",
"Rh"
] |
mp-1068786 | mp-1068786 | InCo3N | # generated using pymatgen
data_InCo3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85267700
_cell_length_b 3.85267700
_cell_length_c 3.85267700
_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_InCo3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85267700
_cell_length_b 3.85267700
_cell_length_c 3.85267700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9263384999999997,
1.9263385,
2.359084278099314e-16
],
[
1.9263385,
0,
1.9263385000000002
],
[
-1.179542139049657e-16,
1.9263385,
1.9263385000000002
],
[
1.9263384999999997,
1.9263385,
1.9263385000000002
]
] | [
[
3.852677,
0,
2.359084278099314e-16
],
[
-2.359084278099314e-16,
3.852677,
2.359084278099314e-16
],
[
0,
0,
3.852677
]
] | [
49,
27,
27,
27,
7
] | [
1,
1,
1
] | -0.116922 | 0 | 0 | 221 | 221 | [
"Co",
"In",
"N"
] |
mp-20520 | mp-20520 | U3Te4 | # generated using pymatgen
data_U3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03861581
_cell_length_b 8.03861581
_cell_length_c 8.03861581
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28219400
_cell_length_b 9.28219400
_cell_length_c 9.28219400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
3.5644378177143015e-16,
1.6408755810186717,
2.0096539525000003
],
[
3.3157598551623986,
4.102188952546678,
3.3494232536469055
],
[
-3.3306690738754696e-16,
4.922626743056013,
-2.0096539524999986
],
[
6.1578397310158834,
0.8204377905093357,
3.349423253201... | [
[
7.578879668942626,
0,
-2.679538604521358
],
[
-3.7894398344713136,
6.563502324074684,
-2.679538602739321
],
[
0,
0,
8.03861581
]
] | [
92,
92,
92,
92,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.819358 | 0 | 0.036152 | 220 | 220 | [
"Te",
"U"
] |
mp-1217144 | mp-1217144 | Ti4AlGe7 | # generated using pymatgen
data_Ti4AlGe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.41409895
_cell_length_b 14.41409895
_cell_length_c 14.41409895
_cell_angle_alpha 165.25442773
_cell_angle_beta 165.25442773
_cell_angle_gamma 20.91176183
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ti4AlGe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69936600
_cell_length_b 3.69936600
_cell_length_c 28.34950399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.9770341821545516,
3.027302718839101,
8.593348586813592
],
[
0.2323713423780864,
2.1016597598652633,
1.7958381120302063
],
[
1.5098798429720912,
3.400739555579721,
11.668821761810841
],
[
0.6303202556214819,
0.6409634914575554,
4.871311286760802
],
... | [
[
3.6687804713138736,
0,
-0.4747195384794531
],
[
-0.06142603353783953,
3.6682662102966566,
-0.47471953794615124
],
[
0,
0,
14.414098950000001
]
] | [
22,
22,
22,
22,
13,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.446847 | 0 | 0 | 119 | 119 | [
"Al",
"Ge",
"Ti"
] |
mp-1025077 | mp-1025077 | TbSe2 | # generated using pymatgen
data_TbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08558700
_cell_length_b 4.08558700
_cell_length_c 8.38669000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08558700
_cell_length_b 4.08558700
_cell_length_c 8.38669000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-1.2508502605470095e-16,
2.0427935,
2.29838078119
],
[
2.0427935,
0,
6.088309218809999
],
[
2.0427935,
0,
3.09852132733
],
[
-1.2508502605470095e-16,
2.0427935,
5.2881686726699995
],
[
2.0427935,
2.0427935,
2.501700521094019e-16
],
[
... | [
[
4.085587,
0,
2.501700521094019e-16
],
[
-2.501700521094019e-16,
4.085587,
2.501700521094019e-16
],
[
0,
0,
8.38669
]
] | [
65,
65,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.883474 | 0 | 0.000667 | 129 | 129 | [
"Tb",
"Se"
] |
mp-1078739 | mp-1078739 | YAgSb2 | # generated using pymatgen
data_YAgSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34549000
_cell_length_b 4.34549000
_cell_length_c 10.55064300
_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_YAgSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34549000
_cell_length_b 4.34549000
_cell_length_c 10.55064300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.330422604806708e-16,
2.172745,
8.083332931878001
],
[
2.172745,
0,
2.4673100681220004
],
[
0,
0,
5.2753215
],
[
2.172745,
2.172745,
5.2753215
],
[
0,
0,
0
],
[
2.172745,
2.172745,
2.660845209613416e-16
],
[
-1.3... | [
[
4.34549,
0,
2.660845209613416e-16
],
[
-2.660845209613416e-16,
4.34549,
2.660845209613416e-16
],
[
0,
0,
10.550643
]
] | [
39,
39,
47,
47,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.717111 | 0 | 0 | 129 | 129 | [
"Ag",
"Sb",
"Y"
] |
mp-1205985 | mp-1205985 | Zr6Te2Pt | # generated using pymatgen
data_Zr6Te2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80101597
_cell_length_b 7.80101597
_cell_length_c 3.78957700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999977
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr6Te2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80101597
_cell_length_b 7.80101597
_cell_length_c 3.78957700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.894788500000002,
5.066732862925761,
2.92527955520322
],
[
1.8947885000000027,
6.755878021005744,
-1.9500511932046127
],
[
1.8947885000000007,
1.6891451580799834,
-0.9752284162382734
],
[
1.0548171445145762e-15,
2.7551213716243734,
1.590670050811069
]... | [
[
3.789577,
0,
2.3204466715862145e-16
],
[
2.5865343124991136e-15,
6.755878021005744,
-3.900508012119833
],
[
0,
0,
7.80101597
]
] | [
40,
40,
40,
40,
40,
40,
52,
52,
78
] | [
1,
1,
1
] | -0.710898 | 0 | 0.063464 | 189 | 189 | [
"Pt",
"Te",
"Zr"
] |
mp-1094587 | mp-1094587 | LiMg2 | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43752639
_cell_length_b 8.43752639
_cell_length_c 5.01420300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.47248281
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15158400
_cell_length_b 16.57814599
_cell_length_c 5.01420300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3437296676198406,
2.5071015,
1.8081068482773885
],
[
2.4071448781295284,
2.5071015,
4.22467751308438
],
[
0.0034274200096856304,
5.014203,
0.018029114665445937
],
[
1.0280866768886967,
5.014203,
5.408001508793524
],
[
2.0656134654391147,
5.... | [
[
3.0961337034186975,
0,
-0.588589667583309
],
[
8.06345341437654e-16,
5.014203,
3.070313827112528e-16
],
[
0,
0,
8.43752639
]
] | [
3,
3,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.046449 | 0 | 0.010914 | 38 | 38 | [
"Li",
"Mg"
] |
mp-31100 | mp-31100 | CeIr3 | # generated using pymatgen
data_CeIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.37028369
_cell_length_b 9.37028369
_cell_length_c 9.37028350
_cell_angle_alpha 33.02965329
_cell_angle_beta 33.02965329
_cell_angle_gamma 33.02965084
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32725817
_cell_length_b 5.32725817
_cell_length_c 26.55335942
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.0324345836376458,
0.6310392778332258,
5.888152148852823
],
[
6.4043011389970035,
3.914403517499346,
6.510820694996977
],
[
3.7183678613173248,
2.272721397666286,
6.199486421924901
],
[
2.478433477546727,
1.5148551749576908,
... | [
[
5.107488772442099,
0,
1.5143446719249007
],
[
2.3292469501925512,
4.545442795332573,
1.5143446719249007
],
[
0,
0,
9.3702835
]
] | [
58,
58,
58,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.626981 | 0 | 0.007335 | 166 | 166 | [
"Ce",
"Ir"
] |
mp-1103933 | mp-1103933 | Li(MoSe)3 | # generated using pymatgen
data_Li(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98532190
_cell_length_b 8.98532190
_cell_length_c 4.52641300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999928
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98532190
_cell_length_b 8.98532190
_cell_length_c 4.52641300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.131603250000002,
5.18767805535807,
-6.519028326389253e-8
],
[
3.3948097500000007,
2.593839027679036,
4.4926609174048595
],
[
1.13160325,
0.2505804131079605,
7.466263376437115
],
[
1.1316032500000004,
1.190253071504273,
0.9765382471176893
],
[
1... | [
[
4.526413,
0,
2.7716285960344843e-16
],
[
2.9792072734281196e-15,
7.781517083037104,
-4.4926610477854245
],
[
0,
0,
8.9853219
]
] | [
3,
3,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.789333 | 0 | 0.045113 | 176 | 176 | [
"Li",
"Mo",
"Se"
] |
mp-23268 | mp-23268 | NaI | # generated using pymatgen
data_NaI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61881867
_cell_length_b 4.61881867
_cell_length_c 4.61881867
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaI... | # generated using pymatgen
data_NaI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53199601
_cell_length_b 6.53199601
_cell_length_c 6.53199601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaI... | [
[
0,
0,
0
],
[
2.66667620246257,
1.8856248259900743,
4.61881867
]
] | [
[
4.000014303693853,
0,
2.3094093349999993
],
[
1.3333381012312855,
3.771249651980146,
2.3094093349999993
],
[
0,
0,
4.61881867
]
] | [
11,
53
] | [
1,
1,
1
] | -1.45964 | 3.5692 | 0 | 225 | 225 | [
"Na",
"I"
] |
mp-27175 | mp-27175 | InOF | # generated using pymatgen
data_InOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70803187
_cell_length_b 6.30240537
_cell_length_c 5.56630486
_cell_angle_alpha 68.50716864
_cell_angle_beta 60.95036934
_cell_angle_gamma 50.54246202
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | # generated using pymatgen
data_InOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17026800
_cell_length_b 8.51600000
_cell_length_c 10.36670200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
3.7750111547015544,
0.9723952969788615,
-2.039409572022502
],
[
-0.41776595294323327,
3.875788106133591,
-2.0394095685471783
],
[
1.3325442636195086,
2.6637422553554777,
1.1117931150020186
],
[
-1.4759194949866723,
4.6085328493132005,
1.1117931173299076
... | [
[
5.179243034004647,
0,
-2.039409573186447
],
[
-1.8219978322463242,
4.848183403112452,
-2.0394095673832338
],
[
0,
0,
6.30240537
]
] | [
49,
49,
49,
49,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.379 | 1.3307 | 0 | 70 | 70 | [
"In",
"O",
"F"
] |
mp-996977 | mp-996977 | AgAuO2 | # generated using pymatgen
data_AgAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40462644
_cell_length_b 6.40462644
_cell_length_c 6.40462644
_cell_angle_alpha 136.01088905
_cell_angle_beta 136.01088905
_cell_angle_gamma 63.96350104
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79730200
_cell_length_b 4.79730200
_cell_length_c 10.86502400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1546871416209585,
1.0971384258263859,
1.4056349374314592
],
[
0,
0,
0
],
[
0.5677580114434603,
3.2914152774791567,
1.405634937834429
],
[
1.8612225765322095,
2.1942768516527718,
-1.7966782823670555
],
[
2.55536313471645,
0.5485692129131932,... | [
[
4.448151706709708,
0,
-1.7966782827700265
],
[
-0.7257065536452889,
4.388553703305543,
-1.7966782819640867
],
[
0,
0,
6.40462644
]
] | [
47,
47,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.437891 | 0 | 0.03425 | 98 | 98 | [
"Ag",
"Au",
"O"
] |
mp-1079357 | mp-1079357 | TbAlCu | # generated using pymatgen
data_TbAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02118922
_cell_length_b 7.02118922
_cell_length_c 4.05355200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999262
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02118922
_cell_length_b 7.02118922
_cell_length_c 4.05355200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0267760000000012,
3.561663594648572,
-2.0563277409740137
],
[
2.026776000000001,
2.5188650868320153,
1.4542670033439535
],
[
2.026776000000002,
6.080528681480585,
0.6020591712215019
],
[
5.444917407511195e-16,
1.4221809338401754,
6.200092552888059
],... | [
[
4.053552,
0,
2.482084740988676e-16
],
[
2.3279721782844128e-15,
6.080528681480586,
-3.5105953932042797
],
[
0,
0,
7.021189220000001
]
] | [
65,
65,
65,
13,
13,
13,
29,
29,
29
] | [
1,
1,
1
] | -0.446457 | 0 | 0 | 189 | 189 | [
"Al",
"Cu",
"Tb"
] |
mp-1187470 | mp-1187470 | TiCrTc2 | # generated using pymatgen
data_TiCrTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29921489
_cell_length_b 4.29921489
_cell_length_c 4.29921489
_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_TiCrTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08000800
_cell_length_b 6.08000800
_cell_length_c 6.08000800
_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
],
[
2.4821528740455463,
1.7551471291792853,
4.29921489
],
[
3.7232293110683203,
2.632720693768928,
6.448822335
],
[
1.2410764370227734,
0.8775735645896419,
2.1496074450000004
]
] | [
[
3.7232293110683212,
0,
2.1496074449999996
],
[
1.2410764370227731,
3.5102942583585706,
2.1496074449999996
],
[
0,
0,
4.29921489
]
] | [
22,
24,
43,
43
] | [
1,
1,
1
] | -0.259001 | 0 | 0 | 225 | 225 | [
"Cr",
"Tc",
"Ti"
] |
mp-1185922 | mp-1185922 | MgIn5 | # generated using pymatgen
data_MgIn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02172180
_cell_length_b 6.02172180
_cell_length_c 5.07719600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999784
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgIn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02172180
_cell_length_b 6.02172180
_cell_length_c 5.07719600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.538598,
0,
1.5544429575109363e-16
],
[
2.5385980000000012,
3.476642777886223,
-1.3106634351947998e-7
],
[
5.077196,
2.04848011095873e-16,
4.0488070215006005
],
[
6.541470866221609e-16,
1.7085943548707943,
0.9864573248372113
],
[
1.3424377708926... | [
[
5.077196,
0,
3.1088859150218726e-16
],
[
1.9965848575148445e-15,
5.214964166829334,
-3.010861096599515
],
[
0,
0,
6.0217218
]
] | [
12,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | 0.031145 | 0 | 0.062748 | 189 | 189 | [
"In",
"Mg"
] |
mp-1218980 | mp-1218980 | SmGaSi | # generated using pymatgen
data_SmGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72374305
_cell_length_b 7.72374305
_cell_length_c 7.72374305
_cell_angle_alpha 148.68065928
_cell_angle_beta 148.68065928
_cell_angle_gamma 44.88157234
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16962800
_cell_length_b 4.16962800
_cell_length_c 14.27771801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.469590482396124,
0.5000252995615135,
1.0859038976381081
],
[
3.2366782835295695,
3.5018581233118944,
3.822297946160475
],
[
1.695415241609731,
1.834319977499733,
6.047970224521214
],
[
0.6128246207382334,
2.8349309187498606,
2.186098699706016
],
[
... | [
[
4.014859663747938,
0,
-1.1254774770320333
],
[
-0.3155028197380519,
4.00244376500051,
-1.1254774762928312
],
[
0,
0,
7.72374305
]
] | [
62,
62,
31,
31,
14,
14
] | [
1,
1,
1
] | -0.661747 | 0 | 0 | 109 | 109 | [
"Ga",
"Si",
"Sm"
] |
mp-684969 | mp-684969 | Sc2S3 | # generated using pymatgen
data_Sc2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40635891
_cell_length_b 6.40635891
_cell_length_c 6.37877389
_cell_angle_alpha 80.41033446
_cell_angle_beta 80.41033446
_cell_angle_gamma 119.98152293
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40814800
_cell_length_b 11.09510600
_cell_length_c 6.37877389
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.45635937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.602923856658508,
1.771448093793248,
2.6676427816948407
],
[
2.0634670552676244,
3.5349260136770755,
-0.5253196673917465
],
[
3.144818774498271,
0,
-0.5313228401825245
],
[
-0.8116233185352049,
2.6531870537351616,
1.6024843973340717
],
[
0.66502... | [
[
6.289637548996542,
0,
-1.062645680365049
],
[
-1.6232466370704097,
5.306374107470323,
-3.2013901153318574
],
[
0,
0,
6.406358910000001
]
] | [
21,
21,
21,
21,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.210601 | 1.2967 | 0.00404 | 12 | 12 | [
"Sc",
"S"
] |
mp-753192 | mp-753192 | Yb4Sb2O | # generated using pymatgen
data_Yb4Sb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73644336
_cell_length_b 8.73644336
_cell_length_c 8.73644336
_cell_angle_alpha 149.14576672
_cell_angle_beta 149.14576672
_cell_angle_gamma 44.19678906
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Yb4Sb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64800400
_cell_length_b 4.64800400
_cell_length_c 16.18931400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8990690522447797,
4.467524404433461,
6.881803521967823
],
[
2.744872591969631,
2.9625003155435117,
1.2103639223451264
],
[
1.3944637744587645,
1.5050240888899484,
5.053226319987376
],
[
4.309935497397814,
2.23376220221673,
6.88180352153093
],
[
... | [
[
4.480534628367232,
0,
-1.2364265592706434
],
[
-0.3411982619388361,
4.467524404433461,
-1.2364265583968554
],
[
0,
0,
8.73644336
]
] | [
70,
70,
70,
70,
51,
51,
8
] | [
1,
1,
1
] | -1.868424 | 0.6568 | 0 | 139 | 139 | [
"Yb",
"Sb",
"O"
] |
mp-1100342 | mp-1100342 | Ca2Sn3S8 | # generated using pymatgen
data_Ca2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93814588
_cell_length_b 7.93814588
_cell_length_c 6.53273268
_cell_angle_alpha 73.07089233
_cell_angle_beta 73.07089233
_cell_angle_gamma 57.18172086
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.94032600
_cell_length_b 7.59762800
_cell_length_c 6.53273268
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.36756183
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8334553707265746,
1.7806858837661423,
2.663915167182038
],
[
3.3095102021111704,
4.798048913447255,
-0.2638827779095335
],
[
3.124820891655198,
0,
-0.9511274689336896
],
[
-0.8182653232613736,
4.864250721711615,
-2.68831745539924
],
[
5.9612308... | [
[
6.249641783310396,
0,
-1.9022549378673792
],
[
-1.1066762104726515,
6.578734797213399,
-3.635858552860115
],
[
0,
0,
7.93814588
]
] | [
20,
20,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.174085 | 1.1234 | 0.057645 | 12 | 12 | [
"Ca",
"S",
"Sn"
] |
mp-7940 | mp-7940 | KNbSe2 | # generated using pymatgen
data_KNbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63703191
_cell_length_b 3.63703191
_cell_length_c 16.36843200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999832
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KNbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63703191
_cell_length_b 3.63703191
_cell_length_c 16.36843200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
8.184216
],
[
0,
0,
12.276323999999999
],
[
0,
0,
4.092108
],
[
1.8185160011779233,
1.049920667257934,
13.905948721487999
],
[
1.8185160011779233,
1.049920667257934,
10.646699278512
],
[
-1.34597... | [
[
3.6370320023558453,
0,
1.030287314066878e-15
],
[
-1.8185160011779222,
3.1497620017738024,
2.2270397434891427e-16
],
[
0,
0,
16.368432
]
] | [
19,
19,
41,
41,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.219905 | 0.6861 | 0.029043 | 194 | 194 | [
"K",
"Nb",
"Se"
] |
mp-1228156 | mp-1228156 | Ba2(AlAg)5 | # generated using pymatgen
data_Ba2(AlAg)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09832433
_cell_length_b 7.09832433
_cell_length_c 5.57813000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.29349848
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2(AlAg)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80913600
_cell_length_b 11.13301200
_cell_length_c 5.57813000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-3.521459088674398e-16,
5.750979124962683,
4.550534683857945
],
[
2.789065,
1.2127627087993906,
0.9596137718056751
],
[
4.18296717131,
4.841945927075952,
0.9176299195294353
],
[
1.3951628286899993,
4.841945927075952,
0.9176299195294351
],
[
4.182... | [
[
5.57813,
0,
3.415619524863913e-16
],
[
-4.230006292739774e-16,
6.908124523225585,
-1.6321837719690866
],
[
0,
0,
7.09832433
]
] | [
56,
56,
13,
13,
13,
13,
13,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.279563 | 0 | 0 | 38 | 38 | [
"Ag",
"Al",
"Ba"
] |
mp-2363 | mp-2363 | HfMo2 | # generated using pymatgen
data_HfMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36340069
_cell_length_b 5.36340069
_cell_length_c 5.36340069
_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_HfMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58499400
_cell_length_b 7.58499400
_cell_length_c 7.58499400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
3.0965608321433247,
2.1895991627652034,
5.363400690000001
],
[
1.5482804160716626,
1.0947995813826021,
2.6817003450000003
],
[
3.0965608321433247,
3.831798534839106,
8.045101035
],
[
5.418981456250818,
3.8317985348391064,
6.704250862500001
],
[
5... | [
[
4.644841248214987,
0,
2.6817003450000008
],
[
1.5482804160716623,
4.379198325530407,
2.6817003450000003
],
[
0,
0,
5.36340069
]
] | [
72,
72,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.170898 | 0 | 0 | 227 | 227 | [
"Hf",
"Mo"
] |
mp-1217818 | mp-1217818 | TaVB4 | # generated using pymatgen
data_TaVB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06103605
_cell_length_b 3.06103605
_cell_length_c 6.32996000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000116
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaVB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06103605
_cell_length_b 3.06103605
_cell_length_c 6.32996000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.16498
],
[
8.687162134742035e-17,
1.767289997795513,
1.6662353708000008
],
[
8.687162134742035e-17,
1.767289997795513,
4.6637246292
],
[
1.5305179981648245,
0.8836449988977564,
1.666235370800001
],
[
1.5305179... | [
[
3.0610359963296494,
0,
8.671209252153134e-16
],
[
-1.5305179981648243,
2.6509349966932687,
1.8743440003535785e-16
],
[
0,
0,
6.32996
]
] | [
73,
23,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.69354 | 0 | 0.000489 | 191 | 191 | [
"B",
"Ta",
"V"
] |
mp-16770 | mp-16770 | Ca2Ag7 | # generated using pymatgen
data_Ca2Ag7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56795967
_cell_length_b 5.56795967
_cell_length_c 14.26040200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.89119686
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2Ag7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57711400
_cell_length_b 9.63869799
_cell_length_c 14.26040200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8968414847550769,
1.5499744537548459,
12.623236548389999
],
[
1.896300201937555,
3.2772980728651855,
5.493035548389999
],
[
0.8968414847550769,
1.5499744537548459,
8.76736645161
],
[
1.896300201937555,
3.2772980728651855,
1.637165451610001
],
[
... | [
[
5.56795967,
0,
3.4093919938235265e-16
],
[
-2.774817983307367,
4.827272526620031,
3.4093919938235265e-16
],
[
0,
0,
14.260402
]
] | [
20,
20,
20,
20,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.234135 | 0 | 0 | 63 | 63 | [
"Ag",
"Ca"
] |
mp-1104800 | mp-1104800 | Sm3Pt4 | # generated using pymatgen
data_Sm3Pt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05132631
_cell_length_b 8.05132631
_cell_length_c 8.05132689
_cell_angle_alpha 114.44446938
_cell_angle_beta 114.44446938
_cell_angle_gamma 114.44446798
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm3Pt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.53873629
_cell_length_b 13.53873629
_cell_length_c 5.78986849
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.8864249072716606,
5.943451206643751,
-1.2658256815252458
],
[
1.2085661828855099,
2.549350868656255,
-0.8321434388975008
],
[
-1.944874730065334,
5.045934511465592,
2.4986308161345168
],
[
3.6969590399371706,
0.8259170867390486,
4.597554285013657
],... | [
[
5.621067100634526,
0,
-1.3878695221302195
],
[
-2.810532967969015,
6.769368293382798,
-3.3317281843813698
],
[
0,
0,
8.05132631
]
] | [
62,
62,
62,
62,
62,
62,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.135525 | 0 | 0.003384 | 148 | 148 | [
"Pt",
"Sm"
] |
mp-34371 | mp-34371 | AgSbS2 | # generated using pymatgen
data_AgSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90924741
_cell_length_b 6.90924741
_cell_length_c 6.90924741
_cell_angle_alpha 133.15687838
_cell_angle_beta 133.15687838
_cell_angle_gamma 68.40788711
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49275800
_cell_length_b 5.49275800
_cell_length_c 11.42847401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0471970898335203,
2.475324558973007,
-2.1833340659837055
],
[
0.5507042258638117,
3.7129868384595115,
1.2712896390401291
],
[
0,
0,
0
],
[
3.543689953803228,
1.2376622794865038,
1.2712896389924597
],
[
3.1027523813225817,
3.751626654825079,... | [
[
5.040182817772937,
0,
-2.1833340660313754
],
[
-0.9457886381058966,
4.950649117946015,
-2.1833340659360356
],
[
0,
0,
6.90924741
]
] | [
47,
47,
51,
51,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.381074 | 0.166 | 0.0607 | 141 | 141 | [
"Ag",
"S",
"Sb"
] |
mp-1539446 | mp-1539446 | Cs2PtCl4 | # generated using pymatgen
data_Cs2PtCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53945335
_cell_length_b 7.53945344
_cell_length_c 9.66508900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.98392573
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2PtCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53945339
_cell_length_b 7.53945339
_cell_length_c 4.83254450
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0013062170830762014,
3.7690932125902554,
2.4162722500000005
],
[
3.7724751498781277,
7.5392042513427056,
7.2488167500000005
],
[
7.540262408507216,
3.7703598407032084,
7.2488167500000005
],
[
3.7690934757121646,
0.00024880195075830536,
2.41627225000000... | [
[
7.53945344,
0,
4.616583761308251e-16
],
[
0.0021151855902923297,
7.539453053293464,
4.616583706199144e-16
],
[
0,
0,
9.665089
]
] | [
55,
55,
55,
55,
78,
78,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.714342 | 2.1483 | 0 | 123 | 123 | [
"Cl",
"Cs",
"Pt"
] |
mp-1225009 | mp-1225009 | Fe3Ni2 | # generated using pymatgen
data_Fe3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50181900
_cell_length_b 2.50181900
_cell_length_c 18.17679900
_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_Fe3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50181900
_cell_length_b 2.50181900
_cell_length_c 18.17679900
_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,
16.279213891595997
],
[
0,
0,
1.8975851084039999
],
[
0,
0,
5.476524124308
],
[
0,
0,
9.0883995
],
[
0,
0,
12.700274875692
],
[
1.2509095,
1.2509095,
1.531922315198016e-16
],
[
1.2509095,
1.2509095,
3... | [
[
2.501819,
0,
1.531922315198016e-16
],
[
-1.531922315198016e-16,
2.501819,
1.531922315198016e-16
],
[
0,
0,
18.176799
]
] | [
26,
26,
26,
26,
26,
26,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.032168 | 0 | 0.021615 | 123 | 123 | [
"Fe",
"Ni"
] |
mp-768963 | mp-768963 | SrLaCl5 | # generated using pymatgen
data_SrLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27053500
_cell_length_b 7.45478500
_cell_length_c 13.14124963
_cell_angle_alpha 85.71667651
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45478500
_cell_length_b 4.27053500
_cell_length_c 13.14124963
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.28332349
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0676337499999993,
3.4047105183797344,
8.252114446497872
],
[
3.2029012499999996,
4.029252630438229,
4.3323486011911605
],
[
3.20290125,
0.3652677793171709,
11.003341524452
],
[
1.067633749999999,
7.068695369500793,
1.58112152323703
],
[
1.06763... | [
[
4.270535,
0,
2.614948509198371e-16
],
[
-4.551989587589649e-16,
7.433963148817964,
-0.5567865823109702
],
[
0,
0,
13.14124963
]
] | [
38,
38,
57,
57,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.804402 | 3.3492 | 0.074561 | 11 | 11 | [
"Cl",
"La",
"Sr"
] |
mp-862884 | mp-862884 | CaPmPd2 | # generated using pymatgen
data_CaPmPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04630290
_cell_length_b 5.04630290
_cell_length_c 5.04630290
_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_CaPmPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13655000
_cell_length_b 7.13655000
_cell_length_c 7.13655000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.913484337727389,
2.0601445320878335,
5.046302899999999
],
[
0,
0,
0
],
[
1.4567421688636943,
1.030072266043917,
2.5231514499999994
],
[
4.3702265065910835,
3.0902167981317508,
7.569454349999999
]
] | [
[
4.3702265065910835,
0,
2.5231514499999994
],
[
1.4567421688636935,
4.120289064175668,
2.52315145
],
[
0,
0,
5.046302899999999
]
] | [
20,
61,
46,
46
] | [
1,
1,
1
] | -0.746043 | 0 | 0 | 225 | 225 | [
"Ca",
"Pm",
"Pd"
] |
mp-755590 | mp-755590 | Li2Ni3BiO8 | # generated using pymatgen
data_Li2Ni3BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89751783
_cell_length_b 5.89751742
_cell_length_c 6.14667739
_cell_angle_alpha 61.33209722
_cell_angle_beta 118.66790961
_cell_angle_gamma 119.99999973
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li2Ni3BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89751762
_cell_length_b 5.89751762
_cell_length_c 15.35228554
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.142741646548832,
4.259813551481707,
7.205152622514072
],
[
0.8456653122476251,
0.5864403367625499,
4.599982464960523
],
[
4.401121646526729,
4.846253888244257,
10.390520893363469
],
[
0.9069181671285,
2.4231269441221284,
7.56129212644687
],
[
3... | [
[
5.174570624539458,
0,
2.8292283882222513
],
[
1.813836334257,
4.846253888244257,
2.829229145610949
],
[
0,
0,
6.146677553641395
]
] | [
3,
3,
28,
28,
28,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.344416 | 0 | 0.025141 | 166 | 166 | [
"Bi",
"Li",
"Ni",
"O"
] |
mp-475 | mp-475 | SnP | # generated using pymatgen
data_SnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95436457
_cell_length_b 3.95436457
_cell_length_c 3.95436457
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnP... | # generated using pymatgen
data_SnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59231601
_cell_length_b 5.59231601
_cell_length_c 5.59231601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnP... | [
[
2.283053448963418,
1.6143625755733686,
3.9543645699999996
],
[
0,
0,
0
]
] | [
[
3.4245801734451278,
0,
1.9771822850000003
],
[
1.1415267244817084,
3.228725151146737,
1.977182285
],
[
0,
0,
3.954364569999999
]
] | [
50,
15
] | [
1,
1,
1
] | 0.005622 | 0 | 0.042836 | 225 | 225 | [
"Sn",
"P"
] |
mp-1112911 | mp-1112911 | Cs2HgAsBr6 | # generated using pymatgen
data_Cs2HgAsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01587278
_cell_length_b 8.01587278
_cell_length_c 8.01587278
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2HgAsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.33615600
_cell_length_b 11.33615600
_cell_length_c 11.33615600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.313983153661397,
1.6362331795054066,
4.007936390000001
],
[
6.9419494609841905,
4.9086995385162195,
12.023809170000002
],
[
4.627966307322794,
3.2724663590108123,
8.01587278
],
[
0,
0,
0
],
[
3.413504644887761,
4.989974513008613,
5.9123... | [
[
6.9419494609841905,
0,
4.007936390000001
],
[
2.3139831536613973,
6.544932718021626,
4.007936390000001
],
[
0,
0,
8.01587278
]
] | [
55,
55,
80,
33,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.307346 | 0 | 0.022784 | 225 | 225 | [
"As",
"Br",
"Cs",
"Hg"
] |
mp-985442 | mp-985442 | AgAsSe | # generated using pymatgen
data_AgAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05637300
_cell_length_b 6.26614100
_cell_length_c 12.52866300
_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_AgAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05637300
_cell_length_b 6.26614100
_cell_length_c 12.52866300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0140932499999995,
5.776310491889,
10.548182067612
],
[
1.0140932499999997,
3.622901008111,
4.283850567612
],
[
3.0422797499999996,
2.643239991889,
8.244812432388
],
[
3.0422797499999996,
0.48983050811100004,
1.9804809323880002
],
[
1.0140932499... | [
[
4.056373,
0,
2.483812105298873e-16
],
[
-3.8369047593279976e-16,
6.266141,
3.8369047593279976e-16
],
[
0,
0,
12.528663
]
] | [
47,
47,
47,
47,
33,
33,
33,
33,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.226072 | 0 | 0.013786 | 62 | 62 | [
"Ag",
"As",
"Se"
] |
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