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-1224893 | mp-1224893 | FeNiS4 | # generated using pymatgen
data_FeNiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53734200
_cell_length_b 5.47688500
_cell_length_c 5.52387213
_cell_angle_alpha 89.62528421
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeNiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47688500
_cell_length_b 5.53734200
_cell_length_c 5.52387213
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.37471579
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7384425,
9.103879290961105e-19,
2.768671
],
[
2.7565055002000376,
2.761876998559396,
3.368010501862981e-16
],
[
0.018063000200037458,
2.761876998559396,
2.768671
],
[
0,
0,
0
],
[
4.847858304050876,
3.3395180490540963,
4.944276059774
... | [
[
5.476885,
0,
3.353624842274076e-16
],
[
0.036126000400074916,
5.523753997118792,
3.382396161451886e-16
],
[
0,
0,
5.537342
]
] | [
26,
26,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.685747 | 0 | 0.034388 | 14 | 14 | [
"Fe",
"Ni",
"S"
] |
mp-8175 | mp-8175 | KTlO2 | # generated using pymatgen
data_KTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50471057
_cell_length_b 6.50471057
_cell_length_c 6.50471002
_cell_angle_alpha 31.26960487
_cell_angle_beta 31.26960487
_cell_angle_gamma 31.26960848
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50610173
_cell_length_b 3.50610173
_cell_length_c 18.54516295
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4661684691012216,
1.4982377815967332,
4.197265714712272
],
[
0,
0,
0
],
[
3.611442309141014,
2.1940104179435664,
6.609664138974603
],
[
1.320894629061429,
0.8024651452499,
1.7848672904499412
]
] | [
[
3.3763724873295353,
0,
0.9449107047122709
],
[
1.555964450872908,
2.9964755631934668,
0.9449107047122709
],
[
0,
0,
6.50471002
]
] | [
19,
81,
8,
8
] | [
1,
1,
1
] | -1.39169 | 0.8868 | 0 | 166 | 166 | [
"K",
"Tl",
"O"
] |
mp-867714 | mp-867714 | Li2Fe(PS3)2 | # generated using pymatgen
data_Li2Fe(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02431262
_cell_length_b 6.02431262
_cell_length_c 6.67518005
_cell_angle_alpha 89.84717604
_cell_angle_beta 89.84717604
_cell_angle_gamma 120.02576905
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li2Fe(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02196600
_cell_length_b 10.43577001
_cell_length_c 6.67518005
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.30576811
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.021880251206105,
3.5049159712475872,
0.03213703442159562
],
[
6.021880251206105,
3.5006581770850027,
3.3697270594215953
],
[
3.0109401256030526,
1.6928384315776026,
6.691248567210797
],
[
6.027787715732538,
0.03097336537880086,
5.595417143663513
],
... | [
[
6.021880251206105,
0,
0.03213703442159592
],
[
3.0109401256030526,
5.21788500316741,
0.01606851721079751
],
[
0,
0,
6.67518005
]
] | [
3,
3,
26,
15,
15,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.842024 | 0 | 0.071658 | 5 | 5 | [
"Fe",
"Li",
"P",
"S"
] |
mp-1223812 | mp-1223812 | K3ClO | # generated using pymatgen
data_K3ClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22443000
_cell_length_b 5.23107000
_cell_length_c 5.23381188
_cell_angle_alpha 89.42902645
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_K3ClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23107000
_cell_length_b 5.22443000
_cell_length_c 5.23381188
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.57097355
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
-1.6012783797825252e-16,
2.6150860491325294,
0.1925394622381509
],
[
2.6122149999999995,
5.0608298470011714,
-0.039773428525134484
],
[
5.22443,
0.1617471147705536,
2.702934196986399
],
[
2.612215,
2.6244073530107106,
2.574715488543802
],
[
5.224... | [
[
5.22443,
0,
3.1990407384347034e-16
],
[
-3.202947519162388e-16,
5.230810257116427,
-0.052128676806188545
],
[
0,
0,
5.23381188
]
] | [
19,
19,
19,
17,
8
] | [
1,
1,
1
] | -1.634007 | 0.9897 | 0.018001 | 6 | 6 | [
"Cl",
"K",
"O"
] |
mp-641069 | mp-641069 | Pr5NiPb3 | # generated using pymatgen
data_Pr5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41590394
_cell_length_b 9.41590394
_cell_length_c 6.96527200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999961
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pr5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41590394
_cell_length_b 9.41590394
_cell_length_c 6.96527200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.741318000000003,
8.154412043679999,
2.4613172344106786
],
[
5.223954000000003,
6.208769330057952,
3.584634587696247
],
[
3.482636000000002,
5.436274695786666,
-3.7003547955695975e-8
],
[
3.4826360000000007,
2.7181373478933333,
4.707951951498225
],
... | [
[
6.965272,
0,
4.2649990299953413e-16
],
[
3.121972670858618e-15,
8.154412043679999,
-4.707952025505322
],
[
0,
0,
9.41590394
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
28,
28,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.489347 | 0 | 0.014965 | 193 | 193 | [
"Ni",
"Pb",
"Pr"
] |
mp-22791 | mp-22791 | TlInTe2 | # generated using pymatgen
data_TlInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16035788
_cell_length_b 7.16035788
_cell_length_c 7.16035788
_cell_angle_alpha 105.19503172
_cell_angle_beta 105.19503172
_cell_angle_gamma 118.41073440
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TlInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69855000
_cell_length_b 8.69855000
_cell_length_c 7.33166800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7175136585572741,
1.4014967888958987,
-0.9383845850174608
],
[
2.1525409756718226,
4.204490366687696,
4.345204124947616
],
[
4.172526771555794,
1.4014967888958987,
1.7034097701281627
],
[
-1.3024721373266972,
4.204490366687697,
1.7034097698019919
],
... | [
[
6.910026225997038,
0,
-1.8767691697087514
],
[
-4.039971591767942,
5.605987155583595,
-1.8767691703610931
],
[
0,
0,
7.160357879999999
]
] | [
81,
81,
49,
49,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.574683 | 0.6499 | 0 | 140 | 140 | [
"In",
"Te",
"Tl"
] |
mp-1110999 | mp-1110999 | RbAuBr3 | # generated using pymatgen
data_RbAuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43699000
_cell_length_b 5.43699000
_cell_length_c 5.43699000
_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_RbAuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43699000
_cell_length_b 5.43699000
_cell_length_c 5.43699000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.718495,
2.718495,
2.7184950000000003
],
[
0,
0,
0
],
[
2.718495,
0,
1.6645981001240418e-16
],
[
0,
0,
2.718495
],
[
-1.6645981001240418e-16,
2.718495,
1.6645981001240418e-16
]
] | [
[
5.43699,
0,
3.3291962002480836e-16
],
[
-3.3291962002480836e-16,
5.43699,
3.3291962002480836e-16
],
[
0,
0,
5.43699
]
] | [
37,
79,
35,
35,
35
] | [
1,
1,
1
] | -1.13891 | 0 | 0.046297 | 221 | 221 | [
"Au",
"Br",
"Rb"
] |
mp-1290445 | mp-1290445 | Na2Li(NiO2)3 | # generated using pymatgen
data_Na2Li(NiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.14375893
_cell_length_b 10.45455712
_cell_length_c 10.37107182
_cell_angle_alpha 16.68267691
_cell_angle_beta 15.44132561
_cell_angle_gamma 16.31614723
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Na2Li(NiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02230504
_cell_length_b 6.20275343
_cell_length_c 6.73876941
_cell_angle_alpha 107.69718788
_cell_angle_beta 102.16528629
_cell_angle_gamma 86.49963884
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.9307542257629096,
5.896055843068297,
2.532931129431991
],
[
1.9672770299639437,
1.9828391989533274,
5.535539347353303
],
[
0.9717379975252969,
3.9390969093049124,
3.714986141660004
],
[
0.9819306104772499,
0.9850849520262607,
2.7729670001821747
],
... | [
[
2.9544354066726437,
0,
0.6368981160245948
],
[
-0.019067358379135375,
5.909186054481354,
1.8855520839272673
],
[
0,
0,
6.738769407338596
]
] | [
11,
11,
3,
28,
28,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.374426 | 0.2254 | 0.016821 | 2 | 2 | [
"Li",
"Na",
"Ni",
"O"
] |
mp-22301 | mp-22301 | Sr2DyCu3(PbO4)2 | # generated using pymatgen
data_Sr2DyCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83396500
_cell_length_b 3.83396500
_cell_length_c 16.03081400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Sr2DyCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83396500
_cell_length_b 3.83396500
_cell_length_c 16.03081400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
0,
0,
12.497879087424
],
[
0,
0,
3.5329349125759997
],
[
0,
0,
0
],
[
0,
0,
8.015407
],
[
1.9169824999999998,
1.9169825,
14.37154459693
],
[
1.9169824999999998,
1.9169825,
1.6592694030700001
],
[
1.9169824999999998... | [
[
3.833965,
0,
2.347626482646491e-16
],
[
-2.347626482646491e-16,
3.833965,
2.347626482646491e-16
],
[
0,
0,
16.030814
]
] | [
38,
38,
66,
29,
29,
29,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.067929 | 0 | 0.02623 | 123 | 123 | [
"Cu",
"Dy",
"O",
"Pb",
"Sr"
] |
mp-1220411 | mp-1220411 | NbCu3(TeSe)2 | # generated using pymatgen
data_NbCu3(TeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85784740
_cell_length_b 5.85784740
_cell_length_c 5.83873300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.08876236
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_NbCu3(TeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20516385
_cell_length_b 8.36258279
_cell_length_c 5.83873300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.018543816007999748,
0,
1.1354812459087171e-18
],
[
0.07672095162000006,
2.928394906721894,
5.802193912176146
],
[
0.07672095162000024,
0,
2.9289237
],
[
2.888205181979,
0,
1.7685156156956905e-16
],
[
4.322670944152001,
4.301396285897708,
... | [
[
5.838733,
0,
3.575192839763012e-16
],
[
-3.5862494491563793e-16,
5.856789813443788,
-0.11130697564770722
],
[
0,
0,
5.8578474
]
] | [
41,
29,
29,
29,
52,
52,
34,
34
] | [
1,
1,
1
] | -0.624555 | 1.3949 | 0.002255 | 35 | 35 | [
"Cu",
"Nb",
"Se",
"Te"
] |
mp-1102278 | mp-1102278 | Tm2Ga8Co | # generated using pymatgen
data_Tm2Ga8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22243800
_cell_length_b 4.22243800
_cell_length_c 10.99187600
_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_Tm2Ga8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22243800
_cell_length_b 4.22243800
_cell_length_c 10.99187600
_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,
7.638826209952
],
[
0,
0,
3.353049790048
],
[
2.111219,
0,
5.495938
],
[
-1.2927487953245381e-16,
2.111219,
5.495938
],
[
2.111219,
2.111219,
7.5943091121520006
],
[
2.111219,
2.111219,
3.397566887848
],
[
2.... | [
[
4.222438,
0,
2.5854975906490763e-16
],
[
-2.5854975906490763e-16,
4.222438,
2.5854975906490763e-16
],
[
0,
0,
10.991876
]
] | [
69,
69,
31,
31,
31,
31,
31,
31,
31,
31,
27
] | [
1,
1,
1
] | -0.47209 | 0 | 0.009342 | 123 | 123 | [
"Co",
"Ga",
"Tm"
] |
mp-30242 | mp-30242 | Mg4H2O5 | # generated using pymatgen
data_Mg4H2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05904056
_cell_length_b 3.05904056
_cell_length_c 12.18985100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001215
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg4H2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05904056
_cell_length_b 3.05904056
_cell_length_c 12.18985100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.529519999107897,
0.8830689994466958,
10.968220702333001
],
[
1.306184789628183e-16,
1.7661379988933916,
1.2216302976670006
],
[
0,
0,
8.514598733649
],
[
0,
0,
3.6752522663510003
],
[
1.306184789628183e-16,
1.7661379988933916,
5.7114815... | [
[
3.059039998215793,
0,
8.66555504967629e-16
],
[
-1.5295199991078967,
2.6492069983400874,
1.8731221151329638e-16
],
[
0,
0,
12.189851
]
] | [
12,
12,
12,
12,
1,
1,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.565231 | 4.0065 | 0.013654 | 164 | 164 | [
"Mg",
"H",
"O"
] |
mp-755996 | mp-755996 | Li5Fe3(CuO5)2 | # generated using pymatgen
data_Li5Fe3(CuO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11735521
_cell_length_b 5.13252728
_cell_length_c 7.90227934
_cell_angle_alpha 108.75993776
_cell_angle_beta 102.21008742
_cell_angle_gamma 100.00628780
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Li5Fe3(CuO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11735521
_cell_length_b 5.13252728
_cell_length_c 7.91554137
_cell_angle_alpha 102.41635097
_cell_angle_beta 108.82547698
_cell_angle_gamma 100.00628780
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
-0.0818121489068349,
4.234536715697228,
1.5550434193170148
],
[
1.5546133685917713,
1.3373149547946255,
5.24986291021725
],
[
1.8659795834228474,
2.345541109729731,
2.5846674627827078
],
[
2.1773457982539233,
3.353767264664836,
-0.08052798465183492
],
... | [
[
5.001593847339987,
0,
-1.0823046389833748
],
[
-1.2696346804942924,
4.691082219459462,
-1.6506397754512092
],
[
0,
0,
7.90227934
]
] | [
3,
3,
3,
3,
3,
26,
26,
26,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.67705 | 0.3148 | 0.070147 | 2 | 2 | [
"Cu",
"Fe",
"Li",
"O"
] |
mp-1094632 | mp-1094632 | MgGa | # generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78330959
_cell_length_b 7.78330959
_cell_length_c 4.97769500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.02509545
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10014400
_cell_length_b 15.25479400
_cell_length_c 4.97769500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0.9959920095890228,
4.977695,
4.900950707326932
],
[
0.35747436493503515,
2.4888475,
1.759014354344592
],
[
1.3488455111559965,
2.4888475,
6.637227305370143
],
[
0.0018623203449192787,
4.977695,
0.009163868910417823
],
[
2.0236920737292894,
1... | [
[
3.0380429770284945,
0,
-0.6174039917162898
],
[
8.004744072682144e-16,
4.977695,
3.047959124440892e-16
],
[
0,
0,
7.78330959
]
] | [
12,
12,
12,
31,
31,
31
] | [
1,
1,
1
] | -0.104367 | 0 | 0.043951 | 38 | 38 | [
"Ga",
"Mg"
] |
mp-1207127 | mp-1207127 | CuSnPd2 | # generated using pymatgen
data_CuSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98778000
_cell_length_b 3.98778000
_cell_length_c 7.96821900
_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_CuSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98778000
_cell_length_b 3.98778000
_cell_length_c 7.96821900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.220905503175958e-16,
1.99389,
3.9841095
],
[
1.99389,
0,
3.9841095
],
[
0,
0,
1.980723942582
],
[
0,
0,
5.987495057418
],
[
1.9938899999999997,
1.99389,
2.1665428096620003
],
[
1.9938899999999997,
1.99389,
5.80167619033... | [
[
3.98778,
0,
2.441811006351916e-16
],
[
-2.441811006351916e-16,
3.98778,
2.441811006351916e-16
],
[
0,
0,
7.968219
]
] | [
29,
29,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.339367 | 0 | 0.066138 | 123 | 123 | [
"Cu",
"Pd",
"Sn"
] |
mp-866033 | mp-866033 | AlZnRh2 | # generated using pymatgen
data_AlZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26636836
_cell_length_b 4.26636836
_cell_length_c 4.26636836
_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_AlZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03355600
_cell_length_b 6.03355600
_cell_length_c 6.03355600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4631889211081033,
1.741737589459115,
4.2663683599999995
],
[
0,
0,
0
],
[
3.694783381662154,
2.6126063841886733,
6.39955254
],
[
1.2315944605540514,
0.870868794729558,
2.1331841800000007
]
] | [
[
3.694783381662154,
0,
2.1331841799999998
],
[
1.2315944605540508,
3.4834751789182308,
2.1331841799999998
],
[
0,
0,
4.26636836
]
] | [
13,
30,
45,
45
] | [
1,
1,
1
] | -0.789376 | 0 | 0 | 225 | 225 | [
"Al",
"Zn",
"Rh"
] |
mp-1207708 | mp-1207708 | Y(AlFe2)4 | # generated using pymatgen
data_Y(AlFe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49266165
_cell_length_b 6.49266165
_cell_length_c 6.49266165
_cell_angle_alpha 98.32191583
_cell_angle_beta 98.32191583
_cell_angle_gamma 135.27810487
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y(AlFe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49157399
_cell_length_b 8.49157399
_cell_length_c 4.94013800
_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
],
[
3.7803549775379848,
2.0721055187294692,
3.79572140042126
],
[
3.0726456070125616,
3.9323440349571066,
5.516080311905874
],
[
5.356979135443458,
2.072105518729469,
6.455793666116686
],
[
6.064688505730548,
3.9323440349571066,
... | [
[
4.56866705662346,
0,
1.879426708323578
],
[
2.2843335279270867,
6.004449553686576,
0.9397133540035583
],
[
0,
0,
6.49266165
]
] | [
39,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.230065 | 0 | 0.03555 | 139 | 139 | [
"Al",
"Fe",
"Y"
] |
mp-569013 | mp-569013 | Ho(SiAu)2 | # generated using pymatgen
data_Ho(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95414088
_cell_length_b 5.95414088
_cell_length_c 5.95414088
_cell_angle_alpha 138.09733314
_cell_angle_beta 138.09733314
_cell_angle_gamma 60.75396105
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25810200
_cell_length_b 4.25810200
_cell_length_c 10.27347600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.3183762249303212,
1.5281678323821033,
3.443226277078467
],
[
2.075214922667613,
2.405441352879045,
-0.5342657205460792
],
[
0.5569056643472189,
2.9502068889458615,
1.4544802781483213
],
[
2.836685483250715,
0.9834022963152873,
... | [
[
3.976575392702463,
0,
-1.5225901614980604
],
[
-0.5829842451045294,
3.9336091852611483,
-1.5225901619695505
],
[
0,
0,
5.954140879999999
]
] | [
67,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.507671 | 0 | 0.016094 | 139 | 139 | [
"Au",
"Ho",
"Si"
] |
mp-1218004 | mp-1218004 | Ta2V3Ge | # generated using pymatgen
data_Ta2V3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99384867
_cell_length_b 4.99384867
_cell_length_c 8.40286100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000883
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta2V3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99384867
_cell_length_b 4.99384867
_cell_length_c 8.40286100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.49692400174698,
1.441600001092945,
4.7239203969800005
],
[
-5.56249860340648e-17,
2.88320000218589,
3.6789406030199996
],
[
-5.56249860340648e-17,
2.88320000218589,
0.5224898969800008
],
[
2.49692400174698,
1.441600001092945,
7.880371103020001
],
[... | [
[
4.99384800349396,
0,
1.4146420056368366e-15
],
[
-2.4969240017469803,
4.324800003278836,
3.0578503945708836e-16
],
[
0,
0,
8.402861
]
] | [
73,
73,
73,
73,
23,
23,
23,
23,
23,
23,
32,
32
] | [
1,
1,
1
] | -0.2474 | 0 | 0 | 194 | 194 | [
"Ge",
"Ta",
"V"
] |
mp-5827 | mp-5827 | CaTiO3 | # generated using pymatgen
data_CaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88947100
_cell_length_b 3.88947100
_cell_length_c 3.88947100
_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_CaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88947100
_cell_length_b 3.88947100
_cell_length_c 3.88947100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9447354999999997,
1.9447355,
1.9447355000000002
],
[
0,
0,
0
],
[
-1.1908070526316136e-16,
1.9447355,
1.1908070526316136e-16
],
[
0,
0,
1.9447355
],
[
1.9447355,
0,
1.1908070526316136e-16
]
] | [
[
3.889471,
0,
2.381614105263227e-16
],
[
-2.381614105263227e-16,
3.889471,
2.381614105263227e-16
],
[
0,
0,
3.889471
]
] | [
20,
22,
8,
8,
8
] | [
1,
1,
1
] | -3.491616 | 1.8909 | 0.064471 | 221 | 221 | [
"Ca",
"Ti",
"O"
] |
mp-28248 | mp-28248 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33489508
_cell_length_b 4.33489508
_cell_length_c 15.00053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998601
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33489508
_cell_length_b 4.33489508
_cell_length_c 15.00053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.167447998325788,
1.2513763324685414,
7.500219998410001
],
[
1.4310697809476892e-15,
2.502752664937082,
15.00048499841
],
[
0,
0,
5.7771541188999995
],
[
0,
0,
13.2774191189
],
[
1.4310697809476892e-15,
2.502752664937082,
9.22342088269
... | [
[
4.334895996651574,
0,
1.2279760943144e-15
],
[
-2.1674479983257857,
3.7541289974056236,
2.654357692180805e-16
],
[
0,
0,
15.00053
]
] | [
48,
48,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.838499 | 2.4364 | 0.000609 | 186 | 186 | [
"Cd",
"I"
] |
mp-36150 | mp-36150 | Sm2TmS4 | # generated using pymatgen
data_Sm2TmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28648682
_cell_length_b 7.28648682
_cell_length_c 7.28648682
_cell_angle_alpha 110.08167249
_cell_angle_beta 110.08167249
_cell_angle_gamma 108.25709657
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm2TmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35020400
_cell_length_b 8.35020400
_cell_length_c 8.53930600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.7416937634032792,
4.525212408047348,
-1.1520698661883804
],
[
2.463058223743822,
5.922673921755728,
0.12029028649092854
],
[
1.1999244545123808,
2.2388327849578022,
-0.010709352000059727
],
[
1.2706211688221616,
5.223943164901538,
-3.5229531236232665
... | [
[
6.843498530819542,
0,
-2.501882895438013
],
[
-3.498362325988,
5.970220759887472,
-2.2827210281482513
],
[
0,
0,
7.28648682
]
] | [
62,
62,
62,
62,
69,
69,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.26748 | 0 | 0.077086 | 122 | 122 | [
"S",
"Sm",
"Tm"
] |
mp-1247259 | mp-1247259 | Ca3RhN3 | # generated using pymatgen
data_Ca3RhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34644329
_cell_length_b 7.34553153
_cell_length_c 4.97201900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.71020169
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3RhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34598741
_cell_length_b 7.34598741
_cell_length_c 4.97201900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.72901425,
4.058159988145778,
4.340296478373886
],
[
3.7290142500000005,
0.6011089351769691,
5.066905143933098
],
[
3.7290142500000005,
1.7002401863289471,
1.6718737181804353
],
[
1.2430047499999999,
2.3217520803008087,
-0.6343964798502703
],
[
... | [
[
4.972019,
0,
3.0444835768249123e-16
],
[
-3.9065694467323417e-16,
6.379912068446588,
-3.640543291476386
],
[
0,
0,
7.34644329
]
] | [
20,
20,
20,
20,
20,
20,
45,
45,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.742971 | 0 | 0 | 176 | 176 | [
"Ca",
"N",
"Rh"
] |
mp-16241 | mp-16241 | YbSiAg | # generated using pymatgen
data_YbSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98154893
_cell_length_b 6.98154893
_cell_length_c 4.39446900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000882
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98154893
_cell_length_b 6.98154893
_cell_length_c 4.39446900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1972345,
1.9241860853583445e-17,
3.9929572795349
],
[
2.197234500000001,
2.588196060811839,
1.494296223654394
],
[
2.1972345000000013,
3.4580021329691757,
4.985070822550641
],
[
4.394469000000001,
2.0153993979270064,
3.490774775246645
],
[
4.39... | [
[
4.394469,
0,
2.690836197401135e-16
],
[
2.314828515221865e-15,
6.046198193781014,
-3.4907735342600636
],
[
0,
0,
6.98154893
]
] | [
70,
70,
70,
14,
14,
14,
47,
47,
47
] | [
1,
1,
1
] | -0.331711 | 0 | 0.054547 | 189 | 189 | [
"Ag",
"Si",
"Yb"
] |
mp-676083 | mp-676083 | Ce2USe4 | # generated using pymatgen
data_Ce2USe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67266500
_cell_length_b 7.67266500
_cell_length_c 7.67266500
_cell_angle_alpha 109.34640913
_cell_angle_beta 109.34640913
_cell_angle_gamma 109.72113305
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce2USe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87327200
_cell_length_b 8.87327200
_cell_length_c 8.83228400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.44732595708733486,
0.7824761296763497,
5.108013745899456
],
[
1.8176755972920173,
1.5712058085810723,
1.271681245697735
],
[
4.089875839848853,
3.9123806483817485,
-3.8371182898561695
],
[
0.918052681756256,
6.253555488182424,
2.5410051240331133
],
... | [
[
7.239412073768055,
0,
-2.541790914488052
],
[
-3.602947035775824,
6.259809037410798,
-2.58908317262488
],
[
0,
0,
7.672665
]
] | [
58,
58,
58,
58,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.866246 | 0 | 0.006908 | 122 | 122 | [
"Ce",
"Se",
"U"
] |
mp-1018066 | mp-1018066 | CrSnRh2 | # generated using pymatgen
data_CrSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66731871
_cell_length_b 4.66731871
_cell_length_c 4.66731871
_cell_angle_alpha 127.78248329
_cell_angle_beta 127.78248329
_cell_angle_gamma 76.97766232
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CrSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10795400
_cell_length_b 4.10795400
_cell_length_c 7.30649599
_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
],
[
1.401399072623944,
1.7904002461500492,
-1.8078137664346805
],
[
2.545089369225939,
0.8952001230750245,
0.5258455887423079
],
[
0.2577087760219493,
2.6856003692250736,
0.5258455883883313
]
] | [
[
3.6887796658279344,
0,
-1.8078137660807039
],
[
-0.8859815205800459,
3.580800492300099,
-1.8078137667886574
],
[
0,
0,
4.66731871
]
] | [
24,
50,
45,
45
] | [
1,
1,
1
] | -0.289901 | 0 | 0 | 139 | 139 | [
"Cr",
"Sn",
"Rh"
] |
mp-1206042 | mp-1206042 | Lu6MnSb2 | # generated using pymatgen
data_Lu6MnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98782939
_cell_length_b 7.98782939
_cell_length_c 4.17448100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999497
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Lu6MnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98782939
_cell_length_b 7.98782939
_cell_length_c 4.17448100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0872405000000023,
5.291002616573962,
3.054761165632099
],
[
2.0872405000000027,
6.917663523461945,
-2.1156091725611477
],
[
2.0872405000000005,
1.6266609068879831,
-0.9391532076751264
],
[
1.0458483487321847e-15,
2.731695395789318,
1.577144752348765
... | [
[
4.174481,
0,
2.556132397375721e-16
],
[
2.6484750035635116e-15,
6.917663523461945,
-3.9939153023020877
],
[
0,
0,
7.98782939
]
] | [
71,
71,
71,
71,
71,
71,
25,
51,
51
] | [
1,
1,
1
] | -0.577616 | 0 | 0 | 189 | 189 | [
"Lu",
"Mn",
"Sb"
] |
mp-5637 | mp-5637 | SrZnO2 | # generated using pymatgen
data_SrZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37481100
_cell_length_b 5.91786400
_cell_length_c 11.45747400
_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_SrZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37481100
_cell_length_b 5.91786400
_cell_length_c 11.45747400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8437027499999996,
4.827160239752,
9.940710676932
],
[
2.53110825,
1.0907037602479999,
1.5167633230680002
],
[
0.8437027499999998,
1.868228239752,
7.245500323068
],
[
2.5311082499999995,
4.049635760248,
4.211973676932001
],
[
2.53110825,
1.7... | [
[
3.374811,
0,
2.066475744438639e-16
],
[
-3.623646602694676e-16,
5.917864,
3.623646602694676e-16
],
[
0,
0,
11.457474
]
] | [
38,
38,
38,
38,
30,
30,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.435516 | 2.6565 | 0 | 62 | 62 | [
"Sr",
"Zn",
"O"
] |
mp-1228014 | mp-1228014 | CaTi2PbO6 | # generated using pymatgen
data_CaTi2PbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81841900
_cell_length_b 5.85141609
_cell_length_c 5.85141609
_cell_angle_alpha 81.82928243
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaTi2PbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66458200
_cell_length_b 8.84366800
_cell_length_c 3.81841900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.818419,
0.3106606956892288,
5.492964702363498
],
[
1.9092094999999998,
3.012081217581976,
5.337979612493236
],
[
1.9092095,
0.08013836575352683,
2.7969393557492666
],
[
-1.8815112308402716e-16,
3.07274102565777,
2.3059779326205607
],
[
1.909209... | [
[
3.818419,
0,
2.338107303076719e-16
],
[
-3.5465883603988433e-16,
5.792018340093023,
-0.8316211916112687
],
[
0,
0,
5.85141609
]
] | [
20,
22,
22,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.132996 | 2.2307 | 0.010342 | 38 | 38 | [
"Ca",
"O",
"Pb",
"Ti"
] |
mp-973882 | mp-973882 | Lu2PdRh | # generated using pymatgen
data_Lu2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80885786
_cell_length_b 4.80885786
_cell_length_c 4.80885786
_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_Lu2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80075201
_cell_length_b 6.80075201
_cell_length_c 6.80075201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.16459306994847,
2.9448120006430654,
7.21328679
],
[
1.3881976899828237,
0.981604000214355,
2.40442893
],
[
2.7763953799656464,
1.963208000428711,
4.80885786
],
[
0,
0,
0
]
] | [
[
4.164593069948471,
0,
2.4044289300000004
],
[
1.3881976899828234,
3.92641600085742,
2.40442893
],
[
0,
0,
4.808857859999999
]
] | [
71,
71,
46,
45
] | [
1,
1,
1
] | -0.987898 | 0 | 0.013964 | 225 | 225 | [
"Lu",
"Pd",
"Rh"
] |
mp-504927 | mp-504927 | CrCuO4 | # generated using pymatgen
data_CrCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27542545
_cell_length_b 5.27542545
_cell_length_c 5.95754300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.37730591
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48315399
_cell_length_b 9.01418199
_cell_length_c 5.95754300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4039402055622962,
2.963231029029498,
4.468157250000001
],
[
2.445590890788828,
1.7213340802887842,
1.4893857500000003
],
[
0,
0,
2.9787715
],
[
0,
0,
0
],
[
2.3447660065587654,
3.473595659429287,
1.4893857500000005
],
[
0.504765... | [
[
5.27542545,
0,
3.2302664457414927e-16
],
[
-2.4258943536488764,
4.684565109318282,
3.2302664457414927e-16
],
[
0,
0,
5.957543
]
] | [
24,
24,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.351862 | 0.1728 | 0.033526 | 63 | 63 | [
"Cr",
"Cu",
"O"
] |
mp-1289694 | mp-1289694 | Sr2VMoO6 | # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92367076
_cell_length_b 6.92390302
_cell_length_c 6.92341191
_cell_angle_alpha 70.48487951
_cell_angle_beta 70.73900284
_cell_angle_gamma 109.63649379
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98450200
_cell_length_b 7.98450200
_cell_length_c 8.01534500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2606132884571144,
3.294987207730006e-16,
-1.1632595994426256
],
[
-1.6253114651729725,
2.829490216478908,
-1.1564843334947121
],
[
1.6353018232841414,
2.8294902164789084,
1.141962022062662
],
[
0,
0,
3.461705955
],
[
1.6353018232841414,
2.8... | [
[
6.521226576914229,
0,
-2.326519198885252
],
[
-3.250622930345945,
5.658980432957816,
-2.3129686669894243
],
[
0,
0,
6.92341191
]
] | [
38,
38,
38,
38,
23,
23,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.745608 | 1.2095 | 0.020711 | 139 | 139 | [
"Mo",
"O",
"Sr",
"V"
] |
mp-1095452 | mp-1095452 | U3Fe2Ge7 | # generated using pymatgen
data_U3Fe2Ge7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.52456277
_cell_length_b 12.52456277
_cell_length_c 4.22355900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.84337593
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_U3Fe2Ge7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16806200
_cell_length_b 24.69991801
_cell_length_c 4.22355900
_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
],
[
1.2933084464055344,
2.1117795,
7.66414045143234
],
[
2.8166469885500987,
2.1117795,
4.166875519410938
],
[
0.5162843818282583,
4.223559,
3.059499090267251
],
[
3.5936710531273763,
4.223559,
8.771516880576028
],
[
2.05... | [
[
4.109955434955631,
0,
-0.693546799156721
],
[
1.6170185785471206e-15,
4.223559,
2.586184005179998e-16
],
[
0,
0,
12.52456277
]
] | [
92,
92,
92,
26,
26,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.278624 | 0 | 0.024529 | 65 | 65 | [
"Fe",
"Ge",
"U"
] |
mp-22969 | mp-22969 | PbIF | # generated using pymatgen
data_PbIF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23585500
_cell_length_b 4.23585500
_cell_length_c 9.45969800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb... | # generated using pymatgen
data_PbIF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23585500
_cell_length_b 4.23585500
_cell_length_c 9.45969800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb... | [
[
-1.2968565668505779e-16,
2.1179275,
7.9719618358419995
],
[
2.1179275,
0,
1.487736164158
],
[
2.1179275,
0,
6.3552899879439995
],
[
-1.2968565668505779e-16,
2.1179275,
3.104408012056
],
[
0,
0,
0
],
[
2.1179275,
2.1179275,
... | [
[
4.235855,
0,
2.5937131337011557e-16
],
[
-2.5937131337011557e-16,
4.235855,
2.5937131337011557e-16
],
[
0,
0,
9.459698
]
] | [
82,
82,
53,
53,
9,
9
] | [
1,
1,
1
] | -1.780665 | 2.1662 | 0.021072 | 129 | 129 | [
"F",
"I",
"Pb"
] |
mp-2461 | mp-2461 | CaGa4 | # generated using pymatgen
data_CaGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38333824
_cell_length_b 4.38333824
_cell_length_c 6.17800171
_cell_angle_alpha 69.83220479
_cell_angle_beta 69.83220479
_cell_angle_gamma 89.72086775
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21405800
_cell_length_b 6.18385800
_cell_length_c 6.17800171
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.10397168
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.142030100453982,
2.4396543406551596,
6.564718843810967
],
[
1.4402355929839448,
1.6403490386267914,
2.635775497754684
],
[
3.0224403145947547,
0.9589068742191199,
4.600247170782826
],
[
0.5598253788431724,
3.1210965050628316,
... | [
[
4.1145824453131485,
0,
1.5112463157828253
],
[
-0.5323167518752214,
4.080003379281951,
1.5112463157828253
],
[
0,
0,
6.17800171
]
] | [
20,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.363944 | 0 | 0.001601 | 12 | 12 | [
"Ca",
"Ga"
] |
mp-1113607 | mp-1113607 | CsRb2InCl6 | # generated using pymatgen
data_CsRb2InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17499160
_cell_length_b 8.17499160
_cell_length_c 8.17499160
_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_CsRb2InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.56118399
_cell_length_b 11.56118399
_cell_length_c 11.56118399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.71983360088293,
3.33742634525644,
8.174991599999998
],
[
2.3599168004414652,
1.6687131726282216,
4.0874958
],
[
7.079750401324394,
5.006139517884661,
12.262487400000001
],
[
0,
0,
0
],
[
3.398426507477337,
5.20617817816664,
5.8862473767... | [
[
7.079750401324394,
0,
4.087495800000001
],
[
2.359916800441465,
6.67485269051288,
4.087495800000001
],
[
0,
0,
8.174991599999998
]
] | [
55,
37,
37,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.957973 | 3.8355 | 0.056123 | 225 | 225 | [
"Cl",
"Cs",
"In",
"Rb"
] |
mp-1079029 | mp-1079029 | Al2S3 | # generated using pymatgen
data_Al2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51326469
_cell_length_b 6.51326469
_cell_length_c 6.51326544
_cell_angle_alpha 55.67363270
_cell_angle_beta 55.67363270
_cell_angle_gamma 55.67362950
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_Al2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08280234
_cell_length_b 6.08280234
_cell_length_c 16.45606650
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.215642188415996,
4.261076322567938,
7.769121157339363
],
[
2.5564374940407597,
1.7525422065451985,
8.185358495257498
],
[
1.1027672003344762,
0.7559919094775409,
4.424935046824367
],
[
4.761971894709712,
3.26452602550028,
4.008697708906235
],
[
... | [
[
5.378907180798831,
0,
2.840395382081867
],
[
1.9395022079516404,
5.017068232045478,
2.840395382081867
],
[
0,
0,
6.51326544
]
] | [
13,
13,
13,
13,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.317975 | 2.5209 | 0.040369 | 167 | 167 | [
"Al",
"S"
] |
mp-975801 | mp-975801 | PrTlAg2 | # generated using pymatgen
data_PrTlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12587787
_cell_length_b 5.12587787
_cell_length_c 5.12587787
_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_PrTlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24908600
_cell_length_b 7.24908600
_cell_length_c 7.24908600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9594269680776457,
2.0926308775540474,
5.125877869999998
],
[
0,
0,
0
],
[
4.43914045211647,
3.1389463163310714,
7.688816804999999
],
[
1.479713484038823,
1.0463154387770233,
2.5629389349999996
]
] | [
[
4.439140452116469,
0,
2.5629389349999996
],
[
1.4797134840388242,
4.185261755108095,
2.5629389349999996
],
[
0,
0,
5.12587787
]
] | [
59,
81,
47,
47
] | [
1,
1,
1
] | -0.255539 | 0 | 0.031586 | 225 | 225 | [
"Pr",
"Tl",
"Ag"
] |
mp-15685 | mp-15685 | Na2CuAs | # generated using pymatgen
data_Na2CuAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71255752
_cell_length_b 5.71255752
_cell_length_c 5.32469800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.09056897
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2CuAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18303800
_cell_length_b 8.88466200
_cell_length_c 5.32469800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3311745,
1.7966072377884992,
5.162500444635733
],
[
3.9935234999999993,
3.7892327732441564,
-0.6464815953251677
],
[
3.9935235,
0.1615424931190644,
3.8405894711409414
],
[
1.3311744999999997,
5.424297517913591,
0.6754293781696233
],
[
2.662349,... | [
[
5.324698,
0,
3.2604371810631567e-16
],
[
-3.420340545030179e-16,
5.585840011032656,
-1.1965386706894354
],
[
0,
0,
5.71255752
]
] | [
11,
11,
11,
11,
29,
29,
33,
33
] | [
1,
1,
1
] | -0.367458 | 0.7429 | 0 | 63 | 63 | [
"Na",
"Cu",
"As"
] |
mp-1187181 | mp-1187181 | SrEu3 | # generated using pymatgen
data_SrEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37168971
_cell_length_b 6.37168971
_cell_length_c 6.37168971
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01093000
_cell_length_b 9.01093000
_cell_length_c 9.01093000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
5.518045153891902,
3.90184714721053,
9.557534565
],
[
1.839348384630632,
1.3006157157368445,
3.1858448549999996
],
[
3.678696769261267,
2.6012314314736873,
6.371689710000001
]
] | [
[
5.5180451538919035,
0,
3.185844854999999
],
[
1.8393483846306329,
5.202462862947374,
3.1858448550000005
],
[
0,
0,
6.371689709999999
]
] | [
38,
63,
63,
63
] | [
1,
1,
1
] | 0.061343 | 0 | 0.061343 | 225 | 225 | [
"Eu",
"Sr"
] |
mp-1224461 | mp-1224461 | H2CBrCl | # generated using pymatgen
data_H2CBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78590675
_cell_length_b 6.78590675
_cell_length_c 16.62209401
_cell_angle_alpha 69.99201230
_cell_angle_beta 69.99201230
_cell_angle_gamma 41.99004290
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_H2CBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.67080201
_cell_length_b 4.86260200
_cell_length_c 16.62209401
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.49877060
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.039370486767206,
5.097616329094561,
9.190478350818701
],
[
5.440006204938987,
4.404305439911757,
15.937321124578961
],
[
3.1505595612852932,
1.2369981835763186,
7.698195254800744
],
[
1.7499238431135116,
1.930309072759121,
0.9513524810404868
],
[
... | [
[
4.8036205298904076,
0,
0.7550682285965349
],
[
2.3863095181620917,
6.334614512670879,
0.47614732917873254
],
[
0,
0,
15.657458047844178
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
35,
35,
35,
35,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.466247 | 4.7406 | 0.067462 | 15 | 15 | [
"Br",
"C",
"Cl",
"H"
] |
mp-1227367 | mp-1227367 | BeZn3O4 | # generated using pymatgen
data_BeZn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39693132
_cell_length_b 5.39693132
_cell_length_c 5.39693132
_cell_angle_alpha 131.56490438
_cell_angle_beta 131.56490438
_cell_angle_gamma 70.91708731
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BeZn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42766800
_cell_length_b 4.42766800
_cell_length_c 8.79198401
_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
],
[
1.610544859244184,
1.977255642246353,
-1.8162398953760444
],
[
0.3968127946013619,
2.9658834633695292,
0.8822257647270219
],
[
2.8242769238870062,
0.9886278211231765,
0.8822257645208902
],
[
2.6202882633858318,
0.4239947909007389... | [
[
4.038008988529828,
0,
-1.8162398955821757
],
[
-0.8169192700414603,
3.954511284492706,
-1.8162398951699132
],
[
0,
0,
5.39693132
]
] | [
4,
30,
30,
30,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.077012 | 1.7784 | 0.041874 | 121 | 121 | [
"Be",
"O",
"Zn"
] |
mp-19850 | mp-19850 | MnCo2Ge | # generated using pymatgen
data_MnCo2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06165105
_cell_length_b 4.06165105
_cell_length_c 4.06165105
_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_MnCo2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74404200
_cell_length_b 5.74404200
_cell_length_c 5.74404200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3449953270718265,
1.658162097623255,
4.061651050000001
],
[
1.1724976635359132,
0.8290810488116275,
2.030825525000001
],
[
3.5174929906077397,
2.487243146434882,
6.092476575000001
],
[
0,
0,
0
]
] | [
[
3.5174929906077392,
0,
2.0308255250000005
],
[
1.1724976635359132,
3.3163241952465086,
2.0308255250000005
],
[
0,
0,
4.06165105
]
] | [
25,
27,
27,
32
] | [
1,
1,
1
] | -0.262188 | 0 | 0 | 225 | 225 | [
"Mn",
"Co",
"Ge"
] |
mp-1215337 | mp-1215337 | ZrTiNi | # generated using pymatgen
data_ZrTiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21438833
_cell_length_b 5.23088730
_cell_length_c 8.41077400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.56404043
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrTiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26711907
_cell_length_b 9.02006163
_cell_length_c 8.41077400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7089668029505507,
1.4639175347233935,
3.621031654802
],
[
0.11577068526738941,
2.9853769634329548,
4.558572221808
],
[
0.11577068526738941,
2.9853769634329548,
8.057588778192
],
[
2.7089668029505507,
1.4639175347233935,
0.5843553451979995
],
[
... | [
[
5.21438833,
0,
3.1928919889229064e-16
],
[
-2.570721875206351,
4.55560873930552,
3.20299469432277e-16
],
[
0,
0,
8.410774
]
] | [
40,
40,
40,
40,
22,
22,
22,
22,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.241842 | 0 | 0.061981 | 38 | 38 | [
"Ni",
"Ti",
"Zr"
] |
mp-1079382 | mp-1079382 | YMg7 | # generated using pymatgen
data_YMg7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56722029
_cell_length_b 6.56722029
_cell_length_c 6.56722029
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YM... | # generated using pymatgen
data_YMg7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28745200
_cell_length_b 9.28745200
_cell_length_c 9.28745200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YM... | [
[
0,
0,
0
],
[
3.7915864022590715,
2.6810564564920942,
6.567220289999999
],
[
3.7915864022590715,
2.6810564564920942,
3.2836101449999995
],
[
0.9478966005647672,
2.6810564564920942,
4.925415217499999
],
[
0.9478966005647672,
2.6810564564920942,... | [
[
5.687379603388608,
0,
3.283610144999999
],
[
1.8957932011295344,
5.3621129129841885,
3.283610145
],
[
0,
0,
6.567220289999999
]
] | [
39,
12,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | 0.021096 | 0 | 0.078658 | 225 | 225 | [
"Mg",
"Y"
] |
mp-1078363 | mp-1078363 | Ce2BiN | # generated using pymatgen
data_Ce2BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68460100
_cell_length_b 4.68460100
_cell_length_c 9.20080200
_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_Ce2BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68460100
_cell_length_b 4.68460100
_cell_length_c 9.20080200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5134507499999996,
1.17115025,
2.8684908099662447e-16
],
[
1.1711502499999997,
3.5134507499999996,
2.8684908099662447e-16
],
[
3.5134507499999996,
3.5134507499999996,
6.171594355134
],
[
1.17115025,
1.17115025,
3.029207644866
],
[
3.513450749999... | [
[
4.684601,
0,
2.8684908099662447e-16
],
[
-2.8684908099662447e-16,
4.684601,
2.8684908099662447e-16
],
[
0,
0,
9.200802
]
] | [
58,
58,
58,
58,
83,
83,
7,
7
] | [
1,
1,
1
] | -1.237763 | 0 | 0.008234 | 129 | 129 | [
"Bi",
"Ce",
"N"
] |
mp-388 | mp-388 | ErPb3 | # generated using pymatgen
data_ErPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87929200
_cell_length_b 4.87929200
_cell_length_c 4.87929200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87929200
_cell_length_b 4.87929200
_cell_length_c 4.87929200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
0,
0,
0
],
[
-1.493852332476322e-16,
2.439646,
2.439646
],
[
2.439646,
2.439646,
2.987704664952644e-16
],
[
2.439646,
0,
2.439646
]
] | [
[
4.879292,
0,
2.987704664952644e-16
],
[
-2.987704664952644e-16,
4.879292,
2.987704664952644e-16
],
[
0,
0,
4.879292
]
] | [
68,
82,
82,
82
] | [
1,
1,
1
] | -0.238689 | 0 | 0 | 221 | 221 | [
"Er",
"Pb"
] |
mp-1222947 | mp-1222947 | LaNO4 | # generated using pymatgen
data_LaNO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88890100
_cell_length_b 4.76614900
_cell_length_c 8.84026900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaNO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88890100
_cell_length_b 4.76614900
_cell_length_c 8.84026900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.91667575,
3.5746117500000003,
1.1323588964790003
],
[
0.9722252499999999,
1.19153725,
7.707910103521
],
[
2.91667575,
3.5746117500000003,
5.656048307544999
],
[
0.9722252499999999,
1.19153725,
3.184220692455
],
[
2.91667575,
3.5746117500000... | [
[
3.888901,
0,
2.3812650809254707e-16
],
[
-2.9184245585546796e-16,
4.766149,
2.9184245585546796e-16
],
[
0,
0,
8.840269
]
] | [
57,
57,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.130145 | 2.6642 | 0.017021 | 59 | 59 | [
"La",
"N",
"O"
] |
mp-13314 | mp-13314 | ScTlTe2 | # generated using pymatgen
data_ScTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50831938
_cell_length_b 8.50831938
_cell_length_c 8.50831884
_cell_angle_alpha 29.06637016
_cell_angle_beta 29.06637016
_cell_angle_gamma 29.06637516
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27016757
_cell_length_b 4.27016757
_cell_length_c 24.42990935
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.0307024101374456,
1.8282094031088925,
5.325717657359008
],
[
4.449640910134876,
2.6841551071316383,
8.360488033798768
],
[
1.611763910140015,
0.9722636990861461,
2.2909472809192506
]
] | [
[
4.133532437406337,
0,
1.0715582373590087
],
[
1.927872382868555,
3.656418806217785,
1.0715582373590087
],
[
0,
0,
8.50831884
]
] | [
21,
81,
52,
52
] | [
1,
1,
1
] | -1.131594 | 0.1338 | 0 | 166 | 166 | [
"Sc",
"Tl",
"Te"
] |
mp-975599 | mp-975599 | Pr3Er | # generated using pymatgen
data_Pr3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39232950
_cell_length_b 7.39232950
_cell_length_c 5.94381900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999556
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39232950
_cell_length_b 7.39232950
_cell_length_c 5.94381900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.457864250000002,
5.328275159080431,
-1.836521184563986
],
[
4.457864250000001,
2.147334133034878,
-0.000003862567291689918
],
[
4.457864250000002,
5.328275159080431,
1.8365129664305138
],
[
1.4859547500000005,
1.0736702674901522,
5.532685438460481
],... | [
[
5.943819,
0,
3.639539456530611e-16
],
[
2.4510287872406672e-15,
6.401945426570584,
-3.6961652461035057
],
[
0,
0,
7.392329500000001
]
] | [
59,
59,
59,
59,
59,
59,
68,
68
] | [
1,
1,
1
] | 0.027525 | 0 | 0.027525 | 194 | 194 | [
"Er",
"Pr"
] |
mp-6257 | mp-6257 | CsNb(BO3)2 | # generated using pymatgen
data_CsNb(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10355000
_cell_length_b 7.64461400
_cell_length_c 9.88035400
_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_CsNb(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10355000
_cell_length_b 7.64461400
_cell_length_c 9.88035400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.92169656855,
3.822307,
7.165519251066001
],
[
2.1818534314500004,
0,
2.2253422510660004
],
[
0.47606514614999984,
3.822307,
3.2917090975780003
],
[
3.62748485385,
0,
8.231886097578
],
[
4.059765121500001,
5.070030318624,
0.4453273154880... | [
[
4.10355,
0,
2.5126996863205607e-16
],
[
-4.680976032908522e-16,
7.644614,
4.680976032908522e-16
],
[
0,
0,
9.880354
]
] | [
55,
55,
41,
41,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.899154 | 3.3163 | 0 | 31 | 31 | [
"B",
"Cs",
"Nb",
"O"
] |
mp-14638 | mp-14638 | Rb2LiGaF6 | # generated using pymatgen
data_Rb2LiGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27361345
_cell_length_b 10.27361345
_cell_length_c 10.27361381
_cell_angle_alpha 33.76325633
_cell_angle_beta 33.76325633
_cell_angle_gamma 33.76325801
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Rb2LiGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96681991
_cell_length_b 5.96681991
_cell_length_c 29.03644957
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.953287588358327,
3.648356192295508,
11.203651233773872
],
[
2.348327736687728,
1.4391268542843143,
2.5354370177748575
],
[
7.242644670952531,
4.438513534192008,
6.954979765329545
],
[
1.0589706540935249,
0.6489695123878153,
6.7841084862191785
],
[
... | [
[
5.709690044795631,
0,
1.7327372207743634
],
[
2.591925280250423,
5.087483046579822,
1.7327372207743637
],
[
0,
0,
10.27361381
]
] | [
37,
37,
37,
37,
3,
3,
31,
31,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.09138 | 6.1326 | 0 | 166 | 166 | [
"F",
"Ga",
"Li",
"Rb"
] |
mp-1187695 | mp-1187695 | V3Cr | # generated using pymatgen
data_V3Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17713714
_cell_length_b 4.17713714
_cell_length_c 4.17713714
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | # generated using pymatgen
data_V3Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90736400
_cell_length_b 5.90736400
_cell_length_c 5.90736400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | [
[
3.6175068783314757,
2.5579636446571645,
6.265705710000001
],
[
1.2058356261104919,
0.8526545482190552,
2.088568570000002
],
[
2.411671252220984,
1.7053090964381092,
4.177137140000001
],
[
0,
0,
0
]
] | [
[
3.617506878331475,
0,
2.0885685700000005
],
[
1.2058356261104917,
3.4106181928762194,
2.08856857
],
[
0,
0,
4.177137139999999
]
] | [
23,
23,
23,
24
] | [
1,
1,
1
] | -0.028531 | 0 | 0 | 225 | 225 | [
"Cr",
"V"
] |
mp-1223090 | mp-1223090 | La2VCo16 | # generated using pymatgen
data_La2VCo16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33584765
_cell_length_b 6.33584765
_cell_length_c 6.33584804
_cell_angle_alpha 83.02749245
_cell_angle_beta 83.02749245
_cell_angle_gamma 83.02749180
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2VCo16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39879615
_cell_length_b 8.39879615
_cell_length_c 12.23386165
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4009452794477006,
2.1536942851626955,
2.712463493459561
],
[
4.533359283529979,
4.066516471519767,
5.121554274714426
],
[
6.324642667756767,
5.673326620912108,
7.145253368462123
],
[
4.590441158822003,
4.117714374733598,
1.9388632747286305
],
[
... | [
[
6.288990979963914,
0,
0.7691280114149209
],
[
0.6807960881816072,
6.25203360774589,
0.7691280114149209
],
[
0,
0,
6.33584804
]
] | [
57,
57,
23,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.051451 | 0 | 0.020474 | 160 | 160 | [
"Co",
"La",
"V"
] |
mp-1008786 | mp-1008786 | MgTe | # generated using pymatgen
data_MgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22788478
_cell_length_b 4.22788478
_cell_length_c 4.22788478
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97913200
_cell_length_b 5.97913200
_cell_length_c 5.97913200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
0,
0,
0
],
[
2.4409704158357215,
1.7260267337131854,
4.227884780000001
]
] | [
[
3.661455623753583,
0,
2.1139423899999996
],
[
1.2204852079178599,
3.4520534674263708,
2.11394239
],
[
0,
0,
4.227884779999999
]
] | [
12,
52
] | [
1,
1,
1
] | -1.021218 | 0.6289 | 0.065418 | 225 | 225 | [
"Mg",
"Te"
] |
mp-1221867 | mp-1221867 | Mn2NiO3 | # generated using pymatgen
data_Mn2NiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13189557
_cell_length_b 3.13189557
_cell_length_c 7.60501200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999089
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2NiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13189557
_cell_length_b 3.13189557
_cell_length_c 7.60501200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5659480006272493,
0.9041003337091611,
2.482990787928
],
[
8.721152689138515e-16,
1.808200667418322,
5.122021212072001
],
[
0,
0,
0
],
[
1.5659480006272493,
0.9041003337091611,
6.434463762984001
],
[
8.721152689138515e-16,
1.808200667418322,... | [
[
3.131896001254498,
0,
8.871939309247762e-16
],
[
-1.5659480006272481,
2.712301001127483,
1.9177329425321374e-16
],
[
0,
0,
7.605012
]
] | [
25,
25,
28,
8,
8,
8
] | [
1,
1,
1
] | -1.683974 | 0.6892 | 0.046132 | 164 | 164 | [
"Mn",
"Ni",
"O"
] |
mp-1182243 | mp-1182243 | BaEu2PdO5 | # generated using pymatgen
data_BaEu2PdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77868300
_cell_length_b 6.77868300
_cell_length_c 5.93051100
_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_BaEu2PdO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77868300
_cell_length_b 6.77868300
_cell_length_c 5.93051100
_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
],
[
5.930511,
3.3893415,
3.3893415000000005
],
[
2.9652555,
2.199899551356,
1.1894419486440002
],
[
2.9652554999999996,
4.578783448644,
5.589241051356001
],
[
2.9652554999999996,
5.589241051356001,
2.1998995513560002
],
[
... | [
[
5.930511,
0,
3.6313906567290845e-16
],
[
-4.150746219192289e-16,
6.778683,
4.150746219192289e-16
],
[
0,
0,
6.778683
]
] | [
56,
56,
63,
63,
63,
63,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.626892 | 0 | 0 | 127 | 127 | [
"Ba",
"Eu",
"O",
"Pd"
] |
mp-20405 | mp-20405 | V2Ga5 | # generated using pymatgen
data_V2Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99258500
_cell_length_b 8.99258500
_cell_length_c 2.68199500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V2Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99258500
_cell_length_b 8.99258500
_cell_length_c 2.68199500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
1.3409974999999994,
6.115200599794999,
1.618908099795
],
[
1.3409974999999998,
2.877384400205,
7.373676900205
],
[
1.3409974999999998,
1.6189080997949996,
2.8773844002050004
],
[
1.3409974999999996,
7.373676900205,
6.115200599795
],
[
-2.75318510... | [
[
2.681995,
0,
1.642248296039603e-16
],
[
-5.506370218155251e-16,
8.992585,
5.506370218155251e-16
],
[
0,
0,
8.992585
]
] | [
23,
23,
23,
23,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.231247 | 0 | 0 | 127 | 127 | [
"Ga",
"V"
] |
mp-1018829 | mp-1018829 | NpTe2 | # generated using pymatgen
data_NpTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43384400
_cell_length_b 4.43384400
_cell_length_c 8.85109600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NpTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43384400
_cell_length_b 4.43384400
_cell_length_c 8.85109600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
-1.3574732156296743e-16,
2.216922,
6.470779603816
],
[
2.216922,
0,
2.380316396184
],
[
-1.3574732156296743e-16,
2.216922,
3.215284537344
],
[
2.216922,
0,
5.635811462656
],
[
0,
0,
0
],
[
2.216922,
2.216922,
2.71494643125... | [
[
4.433844,
0,
2.7149464312593485e-16
],
[
-2.7149464312593485e-16,
4.433844,
2.7149464312593485e-16
],
[
0,
0,
8.851096
]
] | [
93,
93,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.940628 | 0 | 0 | 129 | 129 | [
"Np",
"Te"
] |
mp-16564 | mp-16564 | ZnCu2SnSe4 | # generated using pymatgen
data_ZnCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05391907
_cell_length_b 7.05391907
_cell_length_c 7.05391907
_cell_angle_alpha 131.82594608
_cell_angle_beta 131.82594608
_cell_angle_gamma 70.50406542
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_ZnCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75774400
_cell_length_b 5.75774400
_cell_length_c 11.52075800
_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
],
[
3.6796707433641003,
1.2875884747543136,
1.1770873811475555
],
[
0.5262168146386339,
3.86276542426294,
1.1770873809347435
],
[
2.1029437790013668,
2.5751769495086267,
-2.3498721539588505
],
[
3.168149052569056,
0.544624173051579,
... | [
[
5.256397707726833,
0,
-2.3498721537460376
],
[
-1.0505101497240992,
5.1503538990172535,
-2.349872154171664
],
[
0,
0,
7.05391907
]
] | [
30,
29,
29,
50,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.625377 | 0.0533 | 0.008724 | 121 | 121 | [
"Cu",
"Se",
"Sn",
"Zn"
] |
mp-976155 | mp-976155 | HoLuRh2 | # generated using pymatgen
data_HoLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79459410
_cell_length_b 4.79459410
_cell_length_c 4.79459410
_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_HoLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78058000
_cell_length_b 6.78058000
_cell_length_c 6.78058000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7681601942899916,
1.9573848447931232,
4.794594099999999
],
[
0,
0,
0
],
[
4.152240291434987,
2.936077267189686,
7.19189115
],
[
1.3840800971449951,
0.9786924223965612,
2.3972970499999997
]
] | [
[
4.152240291434987,
0,
2.3972970500000006
],
[
1.384080097144995,
3.9147696895862483,
2.3972970500000006
],
[
0,
0,
4.794594099999999
]
] | [
67,
71,
45,
45
] | [
1,
1,
1
] | -0.960099 | 0 | 0.012165 | 225 | 225 | [
"Ho",
"Lu",
"Rh"
] |
mp-29415 | mp-29415 | Cd3PCl3 | # generated using pymatgen
data_Cd3PCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79893763
_cell_length_b 7.79893763
_cell_length_c 7.25730300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999684
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cd3PCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79893763
_cell_length_b 7.79893763
_cell_length_c 7.25730300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.735950724855001,
2.2513594417251577,
3.8994686908321157
],
[
3.5213522751450017,
4.502718883450317,
-2.483357683786778e-7
],
[
1.2929226432933888e-15,
3.3770391625877374,
5.849203036248174
],
[
1.0104170399929073e-31,
1.2421838205844543e-16,
3.89946881... | [
[
7.257303,
0,
4.443816444696242e-16
],
[
2.5858452865867776e-15,
6.754078325175475,
-3.899469187503652
],
[
0,
0,
7.79893763
]
] | [
48,
48,
48,
48,
48,
48,
15,
15,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.002092 | 1.8315 | 0.000525 | 164 | 164 | [
"Cd",
"Cl",
"P"
] |
mp-1225470 | mp-1225470 | DyAlCo | # generated using pymatgen
data_DyAlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31071268
_cell_length_b 5.38520125
_cell_length_c 8.35304800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.46798399
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyAlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38520125
_cell_length_b 9.15474068
_cell_length_c 8.35304800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.052072401286028865,
3.09351825713131,
4.57617558156
],
[
2.7097702995527895,
1.5298932245647814,
3.546328293640001
],
[
2.7097702995527895,
1.5298932245647814,
0.6301957063600009
],
[
0.052072401286028865,
3.09351825713131,
7.95339641844
],
[
5... | [
[
5.310476964009,
0,
1.504335690232827e-15
],
[
-2.5802241905492855,
4.641779001203855,
3.251873642376631e-16
],
[
0,
0,
8.353048
]
] | [
66,
66,
66,
66,
13,
13,
13,
13,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.370731 | 0 | 0.076561 | 38 | 38 | [
"Al",
"Co",
"Dy"
] |
mp-20649 | mp-20649 | Y(MnGe)2 | # generated using pymatgen
data_Y(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12874449
_cell_length_b 6.12874449
_cell_length_c 6.12874449
_cell_angle_alpha 142.41013422
_cell_angle_beta 142.41013422
_cell_angle_gamma 54.21148381
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94914200
_cell_length_b 3.94914200
_cell_length_c 10.91121400
_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
],
[
2.695669890115444,
0.9283508683863821,
1.7920298781136281
],
[
0.609879887463479,
2.7850526051591467,
1.7920298778493342
],
[
2.0474178656350546,
2.3000375506724184,
-0.11275009370149237
],
[
1.258131911943869,
1.4133659228731108... | [
[
3.7385648914414267,
0,
-1.2723423667542246
],
[
-0.4330151138625034,
3.713403473545529,
-1.272342367282813
],
[
0,
0,
6.12874449
]
] | [
39,
25,
25,
32,
32
] | [
1,
1,
1
] | -0.48839 | 0 | 0 | 139 | 139 | [
"Ge",
"Mn",
"Y"
] |
mp-28487 | mp-28487 | Ge5(Te4As)2 | # generated using pymatgen
data_Ge5(Te4As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20025565
_cell_length_b 4.20025565
_cell_length_c 27.23070000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999457
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ge5(Te4As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20025565
_cell_length_b 4.20025565
_cell_length_c 27.23070000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
2.100127997366773,
1.21250933192437,
7.042349172600004
],
[
-8.104580711222415e-16,
2.42501866384874,
3.5106363054
],
[
-8.104580711222415e-16,
2.42501866384874,
20.1883508274
],
[
2.100127997366773,
1.21250933192437,
23.7200... | [
[
4.2002559947335465,
0,
1.1898356859121007e-15
],
[
-2.100127997366774,
3.6375279957731106,
2.571914818686543e-16
],
[
0,
0,
27.2307
]
] | [
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
33,
33
] | [
1,
1,
1
] | -0.273274 | 0.3362 | 0.013817 | 164 | 164 | [
"As",
"Ge",
"Te"
] |
mp-873 | mp-873 | VPd3 | # generated using pymatgen
data_VPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78816438
_cell_length_b 4.78816438
_cell_length_c 4.78816438
_cell_angle_alpha 132.17422807
_cell_angle_beta 132.17422807
_cell_angle_gamma 69.95399141
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88173800
_cell_length_b 3.88173800
_cell_length_c 7.84667399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VP... | [
[
0,
0,
0
],
[
2.486985104101851,
0.8698196969540523,
0.8206305828181397
],
[
0.36387424570418386,
2.609459090862157,
0.8206305829249785
],
[
1.4254296749030178,
1.7396393939081047,
-1.5734516071284412
]
] | [
[
3.548540533300685,
0,
-1.5734516072352802
],
[
-0.6976811834946497,
3.4792787878162095,
-1.5734516070216025
],
[
0,
0,
4.78816438
]
] | [
23,
46,
46,
46
] | [
1,
1,
1
] | -0.245567 | 0 | 0.005865 | 139 | 139 | [
"V",
"Pd"
] |
mp-556225 | mp-556225 | Ag2S | # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54948100
_cell_length_b 4.22303500
_cell_length_c 4.23862726
_cell_angle_alpha 69.45002374
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22303500
_cell_length_b 7.54948100
_cell_length_c 4.23862726
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.54997626
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
3.510780667388674,
0.42907864364533194,
1.8873702499999994
],
[
-0.7756066669384506,
3.5398293541840262,
5.66211075
],
[
1.3675870002251118,
1.984453998914679,
2.59063690054374e-16
],
[
1.3675870002251118,
1.984453998914679,
3.7747405000000005
],
[
... | [
[
4.223035,
0,
2.5858631477186217e-16
],
[
-1.487860999549777,
3.9689079978293584,
2.5954106533688584e-16
],
[
0,
0,
7.549481
]
] | [
47,
47,
47,
47,
16,
16
] | [
1,
1,
1
] | -0.214618 | 1.097 | 0.008063 | 11 | 11 | [
"Ag",
"S"
] |
mp-3065 | mp-3065 | Ho(FeGe)2 | # generated using pymatgen
data_Ho(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04036371
_cell_length_b 6.04036371
_cell_length_c 6.04036371
_cell_angle_alpha 142.02812995
_cell_angle_beta 142.02812995
_cell_angle_gamma 54.78642899
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93029600
_cell_length_b 3.93029600
_cell_length_c 10.72611401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.6773790929249577,
0.9225880645701149,
1.7415149232978078
],
[
0.5991735235797737,
2.7677641937103448,
1.7415149229948264
],
[
2.0216919423305155,
2.277013769699692,
-0.16425846468343228
],
[
1.2548606741742148,
1.41333848858076... | [
[
3.716481877597549,
0,
-1.2786669315507022
],
[
-0.43992926109281844,
3.6903522582804595,
-1.2786669321566648
],
[
0,
0,
6.040363710000001
]
] | [
67,
26,
26,
32,
32
] | [
1,
1,
1
] | -0.44382 | 0 | 0 | 139 | 139 | [
"Fe",
"Ge",
"Ho"
] |
mp-19372 | mp-19372 | WO2 | # generated using pymatgen
data_WO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83701400
_cell_length_b 5.79890066
_cell_length_c 6.42511485
_cell_angle_alpha 124.05403785
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO... | # generated using pymatgen
data_WO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82079261
_cell_length_b 4.82079261
_cell_length_c 3.21255742
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO2... | [
[
2.4185795552100005,
3.9860757229360537,
-0.1980109972282506
],
[
0.00007255521000064307,
3.9988302794572106,
2.695411880041857
],
[
2.418492488958,
1.337178975514117,
3.79593000657153
],
[
4.836999488958,
1.3244563586169702,
0.902470727699673
],
[
... | [
[
4.837014,
0,
2.9618168562654676e-16
],
[
8.56047213199169e-16,
5.323270668262176,
-2.200999851457596
],
[
0,
0,
5.79890066
]
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.036442 | 0 | 0 | 136 | 136 | [
"O",
"W"
] |
mp-1154719 | mp-1154719 | CaMn2(SiO3)4 | # generated using pymatgen
data_CaMn2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30083391
_cell_length_b 6.69451312
_cell_length_c 6.69452238
_cell_angle_alpha 84.51238572
_cell_angle_beta 76.16046279
_cell_angle_gamma 76.16054985
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CaMn2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90983370
_cell_length_b 9.00341422
_cell_length_c 5.30083391
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.85555928
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.322134882387359,
4.508658115158698,
2.8086118434720424
],
[
5.216546439861334,
5.906164303985456,
2.1398761788240526
],
[
1.4526702337671853,
0.7225369514940839,
6.337980906330438
],
[
1.6872673619380278,
1.2843023032678598,
3.0355476131140193
],
[... | [
[
5.1469477735386855,
0,
1.2679782166390123
],
[
1.4915023365130518,
6.494772550711322,
0.6402001316424265
],
[
0,
0,
6.69452238
]
] | [
20,
25,
25,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.925259 | 0.4927 | 0.064213 | 5 | 5 | [
"Ca",
"Mn",
"O",
"Si"
] |
mp-1025457 | mp-1025457 | HfAl5Ni2 | # generated using pymatgen
data_HfAl5Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80930086
_cell_length_b 7.80930086
_cell_length_c 7.80930086
_cell_angle_alpha 150.20620034
_cell_angle_beta 150.20620034
_cell_angle_gamma 42.63880746
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_HfAl5Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01523800
_cell_length_b 4.01523800
_cell_length_c 14.54979200
_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
],
[
2.4687403668321486,
0.5674275746581103,
1.470928267680398
],
[
1.1369475833733151,
3.3031297520866603,
4.273893775527053
],
[
0.3912985266467255,
2.502706238030495,
1.4709282673895587
],
[
3.214389423558738,
1.367851088714275,
... | [
[
3.8802858152881545,
0,
-1.0322394081054356
],
[
-0.27459786508269124,
3.8705573267447706,
-1.032239408687113
],
[
0,
0,
7.80930086
]
] | [
72,
13,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.541452 | 0 | 0.007218 | 139 | 139 | [
"Hf",
"Al",
"Ni"
] |
mp-549695 | mp-549695 | GdBi2ClO4 | # generated using pymatgen
data_GdBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92150900
_cell_length_b 3.92150900
_cell_length_c 9.05858400
_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_GdBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92150900
_cell_length_b 3.92150900
_cell_length_c 9.05858400
_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
],
[
1.9607544999999997,
1.9607545,
2.539737078912
],
[
1.9607544999999997,
1.9607545,
6.5188469210880005
],
[
0,
0,
4.529292
],
[
1.9607545,
0,
7.633433213616001
],
[
1.9607545,
0,
1.425150786384
],
[
-1.2... | [
[
3.921509,
0,
2.401231722338769e-16
],
[
-2.401231722338769e-16,
3.921509,
2.401231722338769e-16
],
[
0,
0,
9.058584
]
] | [
64,
83,
83,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.433782 | 1.0115 | 0 | 123 | 123 | [
"Bi",
"Cl",
"Gd",
"O"
] |
mp-20563 | mp-20563 | Ba(CoAs)2 | # generated using pymatgen
data_Ba(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92374963
_cell_length_b 6.92374963
_cell_length_c 6.92374963
_cell_angle_alpha 146.49828554
_cell_angle_beta 146.49828554
_cell_angle_gamma 48.10723118
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99099600
_cell_length_b 3.99099600
_cell_length_c 12.64504400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.7796837146287428,
0.9514831508270041,
2.311627484350704
],
[
0.6957586242717746,
2.854449452481013,
2.311627484497533
],
[
2.273908938053492,
2.4901417777597654,
0.6312129919298263
],
[
1.201533400847026,
1.3157908255482507,
... | [
[
3.8216462598072263,
0,
-1.1502473307227103
],
[
-0.34620392090670965,
3.805932603308017,
-1.150247330429053
],
[
0,
0,
6.9237496300000005
]
] | [
56,
27,
27,
33,
33
] | [
1,
1,
1
] | -0.615613 | 0 | 0 | 139 | 139 | [
"Ba",
"Co",
"As"
] |
mp-1219227 | mp-1219227 | Sm2AlAg3 | # generated using pymatgen
data_Sm2AlAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81565526
_cell_length_b 5.81565526
_cell_length_c 7.22025599
_cell_angle_alpha 53.53394270
_cell_angle_beta 53.53394270
_cell_angle_gamma 47.53619158
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2AlAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.64479200
_cell_length_b 4.68783400
_cell_length_c 7.22025599
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.49850600
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.4989849226219056,
4.150397602711302,
3.756222860507197
],
[
2.737472236984243,
1.1066175989618245,
5.5518379062234
],
[
4.011126172905947,
1.192684801755481,
2.5486152239096658
],
[
2.2034190917196548,
4.273719352186618,
6.811112874238106
],
[
... | [
[
4.3157621534534645,
0,
1.830296329878915
],
[
1.919743840406355,
5.287332767763484,
1.476665802855221
],
[
0,
0,
6.003341443022878
]
] | [
62,
62,
13,
47,
47,
47
] | [
1,
1,
1
] | -0.331543 | 0 | 0 | 8 | 8 | [
"Ag",
"Al",
"Sm"
] |
mp-68 | mp-68 | Sm | # generated using pymatgen
data_Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68171053
_cell_length_b 3.68171053
_cell_length_c 5.85000900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000950
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm
... | # generated using pymatgen
data_Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68171053
_cell_length_b 3.68171053
_cell_length_c 5.85000900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm
... | [
[
1.840855000667076,
1.0628183336577797,
4.387506750000001
],
[
-8.023844552242238e-16,
2.12563666731556,
1.4625022500000004
]
] | [
[
3.681710001334153,
0,
1.0429435611209119e-15
],
[
-1.8408550006670779,
3.188455000973339,
2.254397507975803e-16
],
[
0,
0,
5.850009
]
] | [
62,
62
] | [
1,
1,
1
] | 0.022065 | 0 | 0.022065 | 194 | 194 | [
"Sm"
] |
mp-1094252 | mp-1094252 | MgSn2 | # generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73784655
_cell_length_b 6.73784655
_cell_length_c 7.30195777
_cell_angle_alpha 73.44192342
_cell_angle_beta 73.44192342
_cell_angle_gamma 29.09177708
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.04375400
_cell_length_b 3.38449200
_cell_length_c 7.30195777
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.12302071
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.091173831964718e-16,
5.869720786669089,
-0.3534579212901821
],
[
1.692245999845691,
0.36307268533094517,
5.7352164457047365
],
[
8.026212847156191e-16,
2.272887864260366,
0.2875993749082473
],
[
1.6922459998456907,
4.5749576675566335,
1.995011661635644... | [
[
3.384491999691381,
0,
2.0724036470809373e-16
],
[
-1.6922459998456902,
6.232793472000035,
-1.9201992455854457
],
[
0,
0,
7.30195777
]
] | [
12,
12,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.026141 | 0 | 0.067427 | 12 | 12 | [
"Mg",
"Sn"
] |
mp-322 | mp-322 | TlS | # generated using pymatgen
data_TlS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63146556
_cell_length_b 6.63146556
_cell_length_c 6.63146556
_cell_angle_alpha 106.08954165
_cell_angle_beta 106.08954165
_cell_angle_gamma 116.46950614
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97355200
_cell_length_b 7.97355200
_cell_length_c 6.98214000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlS... | [
[
0.6913306057031519,
1.3132177532959066,
5.712545780478863
],
[
2.073991817109456,
3.93965325988772,
3.874706221436592
],
[
3.8771853279522546,
1.3132177532959066,
1.477893220598383
],
[
-1.1118629051396471,
3.93965325988772,
1.4778932213170712
],
[
... | [
[
6.371709444498205,
0,
-1.837839559760962
],
[
-3.606387021685598,
5.2528710131836265,
-1.8378395583235827
],
[
0,
0,
6.6314655600000005
]
] | [
81,
81,
81,
81,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.455608 | 0.8068 | 0.051496 | 140 | 140 | [
"S",
"Tl"
] |
mp-753960 | mp-753960 | Li2H2SeO5 | # generated using pymatgen
data_Li2H2SeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03041100
_cell_length_b 5.95028200
_cell_length_c 8.45180900
_cell_angle_alpha 75.02420553
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2H2SeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95028200
_cell_length_b 5.03041100
_cell_length_c 8.45180900
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.97579447
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.04544473297399913,
3.952483856136207,
7.362526615912297
],
[
2.6585269398010003,
0.7851325685667845,
4.6850309506130206
],
[
0.14332143980099993,
4.963048593517618,
2.2291600189964593
],
[
2.560650232974,
1.7956973059481942,
-0.44833564630281636
],
... | [
[
5.030411,
0,
3.080238364772818e-16
],
[
-3.519745830532888e-16,
5.748181162084402,
-1.5376180303905216
],
[
0,
0,
8.451809
]
] | [
3,
3,
3,
3,
1,
1,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.659558 | 3.9308 | 0.020639 | 4 | 4 | [
"H",
"Li",
"O",
"Se"
] |
mp-1184262 | mp-1184262 | ErTmCu2 | # generated using pymatgen
data_ErTmCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81884079
_cell_length_b 4.81884079
_cell_length_c 4.81884079
_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_ErTmCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81487000
_cell_length_b 6.81487000
_cell_length_c 6.81487000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.782159027288449,
1.9672835145350314,
4.81884079
],
[
0,
0,
0
],
[
1.3910795136442244,
0.9836417572675155,
2.409420395
],
[
4.173238540932673,
2.950925271802548,
7.228261185
]
] | [
[
4.173238540932674,
0,
2.4094203949999997
],
[
1.391079513644224,
3.9345670290700636,
2.4094203949999997
],
[
0,
0,
4.81884079
]
] | [
68,
69,
29,
29
] | [
1,
1,
1
] | -0.279524 | 0 | 0.003837 | 225 | 225 | [
"Cu",
"Er",
"Tm"
] |
mp-1229235 | mp-1229235 | Cs(Ti3Se4)2 | # generated using pymatgen
data_Cs(Ti3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59559905
_cell_length_b 10.05827171
_cell_length_c 10.05533642
_cell_angle_alpha 60.03002718
_cell_angle_beta 89.99709203
_cell_angle_gamma 89.98289838
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Cs(Ti3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05680406
_cell_length_b 10.05680406
_cell_length_c 3.59559905
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.796810496036809,
8.71081039714457,
5.023640404519804
],
[
0.9016275112878359,
4.2867204585908,
8.913340084185796
],
[
0.9010251743240068,
5.5700318895397265,
11.94969729804527
],
[
0.9010649761491245,
7.563074019216801,
9.312250416188336
],
[
2... | [
[
3.5955988898339384,
0,
0.0010732128655026535
],
[
-0.0009889488801602213,
8.71081039714457,
5.023103798087052
],
[
0,
0,
10.05827171
]
] | [
55,
22,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.468584 | 0 | 0 | 147 | 147 | [
"Cs",
"Se",
"Ti"
] |
mp-753489 | mp-753489 | Zn(CoO2)2 | # generated using pymatgen
data_Zn(CoO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96780446
_cell_length_b 5.96780446
_cell_length_c 5.96780446
_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_Zn(CoO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43975000
_cell_length_b 8.43975000
_cell_length_c 8.43975000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7227567557260257,
1.218172984308807,
2.983902230000001
],
[
3.4455135114520483,
2.436345968617617,
5.96780446
],
[
5.168270267178073,
1.8272594764632126,
8.95170669
],
[
6.029648645041085,
4.26360544508083,
10.443657804999999
],
[
3.44551351145... | [
[
5.168270267178073,
0,
2.9839022300000004
],
[
1.7227567557260235,
4.872691937235234,
2.98390223
],
[
0,
0,
5.967804459999999
]
] | [
30,
30,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.417832 | 1.8675 | 0.052299 | 227 | 227 | [
"Co",
"O",
"Zn"
] |
mp-1077746 | mp-1077746 | TiFeH | # generated using pymatgen
data_TiFeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90532500
_cell_length_b 4.27846300
_cell_length_c 4.55815400
_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_TiFeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90532500
_cell_length_b 4.27846300
_cell_length_c 4.55815400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.4526624999999997,
3.2088472500000003,
3.4133508321300003
],
[
1.4526625,
1.06961575,
1.1448031678700001
],
[
-1.9648522568326436e-16,
3.2088472500000003,
1.3804232644380001
],
[
-6.549507522775478e-17,
1.06961575,
3.177730735562
],
[
-1.3099015... | [
[
2.905325,
0,
1.778998480866392e-16
],
[
-2.6198030091101914e-16,
4.278463,
2.6198030091101914e-16
],
[
0,
0,
4.558154
]
] | [
22,
22,
26,
26,
1,
1
] | [
1,
1,
1
] | -0.374413 | 0 | 0.068753 | 51 | 51 | [
"Fe",
"H",
"Ti"
] |
mp-1217205 | mp-1217205 | Ti5CuS10 | # generated using pymatgen
data_Ti5CuS10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89328200
_cell_length_b 6.81035673
_cell_length_c 8.33334770
_cell_angle_alpha 107.92552878
_cell_angle_beta 110.63875203
_cell_angle_gamma 89.94005710
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ti5CuS10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89328200
_cell_length_b 6.81035673
_cell_length_c 8.33334770
_cell_angle_alpha 107.92552878
_cell_angle_beta 110.63875203
_cell_angle_gamma 89.94005710
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.5182652515000568,
2.5653773168626155,
3.118560723070014
],
[
1.2149185960826703,
3.867041611131507,
9.388115168624994
],
[
2.757529568535227,
0,
5.205290170656924
],
[
4.347953026708753,
5.160858354308244,
9.430370929277226
],
[
0.3852308208739... | [
[
5.515059137070454,
0,
2.077232641313848
],
[
-0.7818752894877277,
6.432418927994123,
2.09609555038116
],
[
0,
0,
8.3333477
]
] | [
22,
22,
22,
22,
22,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.524383 | 0 | 0.009471 | 2 | 2 | [
"Cu",
"S",
"Ti"
] |
mp-1520904 | mp-1520904 | NaSrNbSnO6 | # generated using pymatgen
data_NaSrNbSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74672458
_cell_length_b 5.74672458
_cell_length_c 5.74672458
_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_NaSrNbSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12709584
_cell_length_b 8.12709584
_cell_length_c 8.12709584
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.97680947483246,
3.5191357283274924,
8.62008687
],
[
1.6589364916108207,
1.1730452427758324,
2.873362290000002
],
[
0,
0,
0
],
[
3.3178729832216396,
2.346090485551663,
5.74672458
],
[
2.4762991460496475,
3.53625561981866,
4.2890759356974... | [
[
4.976809474832459,
0,
2.8733622899999998
],
[
1.658936491610821,
4.692180971103322,
2.8733622899999998
],
[
0,
0,
5.74672458
]
] | [
11,
38,
41,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.709017 | 3.2357 | 0.044441 | 216 | 216 | [
"Na",
"Nb",
"O",
"Sn",
"Sr"
] |
mp-568286 | mp-568286 | C | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46776370
_cell_length_b 2.46776370
_cell_length_c 8.02832800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.01076901
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_c... | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46736200
_cell_length_b 4.27452400
_cell_length_c 8.02832800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
[
-5.609041496011636e-16,
1.780676935257877,
1.9263330769759994
],
[
1.2336810012484218,
1.7806769352578773,
6.101994923024001
],
[
1.2336810012484225,
0.3565850669768456,
6.101994923024001
],
[
2.5196927219867965e-16,
0.3565850669768453,
1.926333076975999... | [
[
2.467362002496845,
0,
6.989467699862244e-16
],
[
-1.2336810012484234,
2.137262002234723,
1.5110694581285146e-16
],
[
0,
0,
8.028328
]
] | [
6,
6,
6,
6
] | [
1,
1,
1
] | 0.006304 | 0.0412 | 0.006304 | 67 | 67 | [
"C"
] |
mp-1215495 | mp-1215495 | YbZnCuSi2 | # generated using pymatgen
data_YbZnCuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82321006
_cell_length_b 5.82321006
_cell_length_c 5.82321006
_cell_angle_alpha 139.12485435
_cell_angle_beta 139.12485435
_cell_angle_gamma 59.18452539
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_YbZnCuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06677400
_cell_length_b 4.06677400
_cell_length_c 10.12728000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.5558131522152371,
2.830397396887686,
1.4915419907018506
],
[
2.725793457282023,
0.943465798962562,
1.4915419910854693
],
[
2.0180633637896546,
2.3207824586464603,
-0.4076738634743864
],
[
1.2635432457076057,
1.4530807372037875,... | [
[
3.8107836098154153,
0,
-1.4200630387227215
],
[
-0.5291770003181555,
3.773863195850247,
-1.4200630394899585
],
[
0,
0,
5.82321006
]
] | [
70,
30,
29,
14,
14
] | [
1,
1,
1
] | -0.399197 | 0 | 0 | 119 | 119 | [
"Cu",
"Si",
"Yb",
"Zn"
] |
mp-977434 | mp-977434 | Nb3Ru | # generated using pymatgen
data_Nb3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58267278
_cell_length_b 4.58267278
_cell_length_c 4.58267278
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Nb3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48087800
_cell_length_b 6.48087800
_cell_length_c 6.48087800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.9687110447114553,
2.806302492285418,
6.874009170000001
],
[
1.322903681570485,
0.9354341640951397,
2.2913363899999992
],
[
2.645807363140971,
1.8708683281902785,
4.58267278
],
[
0,
0,
0
]
] | [
[
3.9687110447114557,
0,
2.2913363900000006
],
[
1.3229036815704844,
3.741736656380557,
2.29133639
],
[
0,
0,
4.582672779999999
]
] | [
41,
41,
41,
44
] | [
1,
1,
1
] | -0.193278 | 0 | 0 | 225 | 225 | [
"Nb",
"Ru"
] |
mp-981397 | mp-981397 | YbPrMg2 | # generated using pymatgen
data_YbPrMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55705320
_cell_length_b 5.55705320
_cell_length_c 5.55705320
_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_YbPrMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85886000
_cell_length_b 7.85886000
_cell_length_c 7.85886000
_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
],
[
3.208366160921072,
2.2686574689167416,
5.5570532
],
[
4.812549241381607,
3.40298620337511,
8.3355798
],
[
1.6041830804605361,
1.1343287344583717,
2.7785266000000015
]
] | [
[
4.812549241381608,
0,
2.7785265999999997
],
[
1.6041830804605344,
4.537314937833479,
2.7785266
],
[
0,
0,
5.5570531999999995
]
] | [
70,
59,
12,
12
] | [
1,
1,
1
] | -0.089204 | 0 | 0.002016 | 225 | 225 | [
"Yb",
"Pr",
"Mg"
] |
mp-505016 | mp-505016 | CsMnAs | # generated using pymatgen
data_CsMnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29723700
_cell_length_b 4.29723700
_cell_length_c 11.93643700
_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_CsMnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29723700
_cell_length_b 4.29723700
_cell_length_c 11.93643700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1486185,
0,
8.581868491268
],
[
-1.3156493843068935e-16,
2.1486185,
3.354568508732
],
[
2.1486185,
2.1486185,
2.631298768613787e-16
],
[
0,
0,
0
],
[
2.1486185,
0,
1.257348464269
],
[
-1.3156493843068935e-16,
2.1486185,
... | [
[
4.297237,
0,
2.631298768613787e-16
],
[
-2.631298768613787e-16,
4.297237,
2.631298768613787e-16
],
[
0,
0,
11.936437
]
] | [
55,
55,
25,
25,
33,
33
] | [
1,
1,
1
] | -0.243308 | 0 | 0.011694 | 129 | 129 | [
"As",
"Cs",
"Mn"
] |
mp-1207135 | mp-1207135 | Gd3TlC | # generated using pymatgen
data_Gd3TlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99080000
_cell_length_b 4.99080000
_cell_length_c 4.99080000
_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_Gd3TlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99080000
_cell_length_b 4.99080000
_cell_length_c 4.99080000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4954,
0,
1.5279918112961525e-16
],
[
-1.5279918112961525e-16,
2.4954,
1.5279918112961525e-16
],
[
0,
0,
2.4954
],
[
2.4954,
2.4954,
2.4954000000000005
],
[
0,
0,
0
]
] | [
[
4.9908,
0,
3.055983622592305e-16
],
[
-3.055983622592305e-16,
4.9908,
3.055983622592305e-16
],
[
0,
0,
4.9908
]
] | [
64,
64,
64,
81,
6
] | [
1,
1,
1
] | -0.418315 | 0 | 0 | 221 | 221 | [
"C",
"Gd",
"Tl"
] |
mp-866178 | mp-866178 | Li2NdAl | # generated using pymatgen
data_Li2NdAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85618451
_cell_length_b 4.85618451
_cell_length_c 4.85618451
_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_Li2NdAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86768200
_cell_length_b 6.86768200
_cell_length_c 6.86768200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.205579151124487,
2.9737935365768884,
7.2842767649999995
],
[
1.4018597170414955,
0.9912645121922952,
2.4280922549999993
],
[
0,
0,
0
],
[
2.8037194340829914,
1.982529024384592,
4.85618451
]
] | [
[
4.205579151124486,
0,
2.4280922549999997
],
[
1.4018597170414966,
3.965058048769184,
2.4280922549999997
],
[
0,
0,
4.85618451
]
] | [
3,
3,
60,
13
] | [
1,
1,
1
] | -0.18801 | 0 | 0.008293 | 225 | 225 | [
"Li",
"Nd",
"Al"
] |
mp-972925 | mp-972925 | ScZn2Au | # generated using pymatgen
data_ScZn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55398122
_cell_length_b 4.55398122
_cell_length_c 4.55398122
_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_ScZn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44030200
_cell_length_b 6.44030200
_cell_length_c 6.44030200
_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
],
[
3.9438634248772493,
2.788732571804305,
6.830971830000001
],
[
1.3146211416257496,
0.9295775239347679,
2.276990610000001
],
[
2.6292422832514992,
1.8591550478695362,
4.553981220000001
]
] | [
[
3.94386342487725,
0,
2.2769906100000004
],
[
1.314621141625749,
3.7183100957390733,
2.276990610000001
],
[
0,
0,
4.553981219999999
]
] | [
21,
30,
30,
79
] | [
1,
1,
1
] | -0.460113 | 0 | 0.01917 | 225 | 225 | [
"Sc",
"Zn",
"Au"
] |
mp-1205565 | mp-1205565 | Tm3Ru2 | # generated using pymatgen
data_Tm3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66688600
_cell_length_b 7.53167622
_cell_length_c 7.53167622
_cell_angle_alpha 120.00000191
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53167611
_cell_length_b 7.53167611
_cell_length_c 4.66688600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5001644999999995,
4.529537573883123,
-2.0065476033174803
],
[
1.1667214999999997,
1.9930852401788448,
5.772385930754258
],
[
3.5001645,
2.520132731423494,
0.8464173892904333
],
[
1.1667214999999997,
4.002490082638473,
2.9194209381463443
],
[
3.... | [
[
4.666886,
0,
2.857643500942797e-16
],
[
-3.993954575643245e-16,
6.522622814061967,
-3.7658378925632214
],
[
0,
0,
7.53167622
]
] | [
69,
69,
69,
69,
69,
69,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.32657 | 0 | 0.073771 | 176 | 176 | [
"Ru",
"Tm"
] |
mp-7547 | mp-7547 | BaSe2 | # generated using pymatgen
data_BaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48575084
_cell_length_b 5.48575084
_cell_length_c 9.48501284
_cell_angle_alpha 65.75308570
_cell_angle_beta 65.75308570
_cell_angle_gamma 54.53874433
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75215400
_cell_length_b 5.02686200
_cell_length_c 9.48501284
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.51735683
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.946720897679288,
3.6507720783564963,
4.195764433459916
],
[
1.1973038308597486,
1.216924026118832,
7.0266786596429185
],
[
4.21303767757636,
3.4841459730042006,
10.03516800831732
],
[
2.878113219914767,
3.817398183708792,
5.717272050021555
],
[
... | [
[
4.817137315072501,
0,
1.4368471162918377
],
[
2.326887413466535,
4.867696104475328,
0.9922660319125263
],
[
0,
0,
8.79332994489847
]
] | [
56,
56,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.708276 | 1.1722 | 0 | 15 | 15 | [
"Ba",
"Se"
] |
mp-1518621 | mp-1518621 | Ba2SrWO6 | # generated using pymatgen
data_Ba2SrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17178622
_cell_length_b 6.17178622
_cell_length_c 6.17178622
_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_Ba2SrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72822378
_cell_length_b 8.72822378
_cell_length_c 8.72822378
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.3449236532467355,
3.7794317601351404,
9.25767933
],
[
1.7816412177489118,
1.2598105867117142,
3.085893110000001
],
[
0,
0,
0
],
[
3.5632824354978236,
2.519621173423427,
6.1717862199999995
],
[
2.764387208730219,
3.6494296380333036,
4.78... | [
[
5.3449236532467355,
0,
3.0858931099999993
],
[
1.7816412177489114,
5.039242346846854,
3.0858931100000007
],
[
0,
0,
6.1717862199999995
]
] | [
56,
56,
38,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.943785 | 3.1754 | 0.024659 | 225 | 225 | [
"Ba",
"O",
"Sr",
"W"
] |
mp-1019779 | mp-1019779 | K2Mg2Si2O7 | # generated using pymatgen
data_K2Mg2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14758356
_cell_length_b 5.14758356
_cell_length_c 6.66055400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999430
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2Mg2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14758356
_cell_length_b 5.14758356
_cell_length_c 6.66055400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.573792001746236,
1.4859793343459602,
3.330277000000001
],
[
-6.345880859123788e-16,
2.9719586686919213,
3.330277000000001
],
[
-6.345880859123788e-16,
2.9719586686919213,
6.961963476815367e-16
],
[
2.573792001746236,
1.4859793343459602,
6.6605540000000... | [
[
5.147584003492472,
0,
1.4581918700348558e-15
],
[
-2.573792001746237,
4.4579380030378815,
3.151985865048769e-16
],
[
0,
0,
6.660554
]
] | [
19,
19,
12,
12,
14,
14,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.937248 | 4.9459 | 0.034885 | 162 | 162 | [
"K",
"Mg",
"O",
"Si"
] |
mp-1104609 | mp-1104609 | Ba(Cd2Pt)2 | # generated using pymatgen
data_Ba(Cd2Pt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54153600
_cell_length_b 8.54153600
_cell_length_c 4.51319600
_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_Ba(Cd2Pt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54153600
_cell_length_b 8.54153600
_cell_length_c 4.51319600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2565979999999994,
4.270768,
4.270768
],
[
0,
0,
0
],
[
2.256598,
2.933556373056,
0.7638695644800002
],
[
2.2565979999999994,
5.607979626944,
7.777666435520001
],
[
-4.4113763917411463e-16,
7.204324373056001,
3.5068984355200006
],
[
... | [
[
4.513196,
0,
2.763535517662319e-16
],
[
-5.230182361100944e-16,
8.541536,
5.230182361100944e-16
],
[
0,
0,
8.541536
]
] | [
56,
56,
48,
48,
48,
48,
48,
48,
48,
48,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.456998 | 0 | 0 | 136 | 136 | [
"Ba",
"Cd",
"Pt"
] |
mp-697044 | mp-697044 | Ba2H6Os | # generated using pymatgen
data_Ba2H6Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74432053
_cell_length_b 5.74432053
_cell_length_c 5.74432053
_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_Ba2H6Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12369600
_cell_length_b 8.12369600
_cell_length_c 8.12369600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6582425021534972,
1.1725545181244852,
2.8721602649999998
],
[
4.974727506460492,
3.517663554373457,
8.616480795
],
[
5.209083602804842,
3.6833783393109534,
5.744320530000001
],
[
2.370185705058072,
3.683378339310954,
7.38335899546596
],
[
2.370... | [
[
4.974727506460491,
0,
2.8721602649999998
],
[
1.6582425021534983,
4.6902180724979425,
2.8721602649999998
],
[
0,
0,
5.74432053
]
] | [
56,
56,
1,
1,
1,
1,
1,
1,
76
] | [
1,
1,
1
] | -0.638918 | 1.9976 | 0 | 225 | 225 | [
"Ba",
"H",
"Os"
] |
mp-978823 | mp-978823 | SmY3 | # generated using pymatgen
data_SmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09118500
_cell_length_b 5.09118500
_cell_length_c 5.09118500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | # generated using pymatgen
data_SmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09118500
_cell_length_b 5.09118500
_cell_length_c 5.09118500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | [
[
0,
0,
0
],
[
-1.5587258535292543e-16,
2.5455925,
2.5455925
],
[
2.5455925,
0,
2.5455925
],
[
2.5455925,
2.5455925,
3.1174517070585087e-16
]
] | [
[
5.091185,
0,
3.1174517070585087e-16
],
[
-3.1174517070585087e-16,
5.091185,
3.1174517070585087e-16
],
[
0,
0,
5.091185
]
] | [
62,
39,
39,
39
] | [
1,
1,
1
] | 0.022725 | 0 | 0.022725 | 221 | 221 | [
"Sm",
"Y"
] |
mp-1094969 | mp-1094969 | MgGa3 | # generated using pymatgen
data_MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20976300
_cell_length_b 4.20976300
_cell_length_c 4.20976300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20976300
_cell_length_b 4.20976300
_cell_length_c 4.20976300
_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
],
[
2.1048815,
2.1048815,
2.5777363915594795e-16
],
[
2.1048815,
0,
2.1048815
],
[
-1.2888681957797398e-16,
2.1048815,
2.1048815
]
] | [
[
4.209763,
0,
2.5777363915594795e-16
],
[
-2.5777363915594795e-16,
4.209763,
2.5777363915594795e-16
],
[
0,
0,
4.209763
]
] | [
12,
31,
31,
31
] | [
1,
1,
1
] | -0.088656 | 0 | 0.020107 | 221 | 221 | [
"Ga",
"Mg"
] |
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