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-10033 | mp-10033 | NbS2 | # generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36275366
_cell_length_b 3.36275366
_cell_length_c 13.24899700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999334
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36275366
_cell_length_b 3.36275366
_cell_length_c 13.24899700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
9.936747749999999
],
[
0,
0,
3.312249250000001
],
[
1.6813769992572487,
0.9707433328361248,
8.370212842714
],
[
2.488937943534071e-16,
1.941486665672249,
4.878784157286
],
[
2.488937943534071e-16,
1.941486665672249,
1.74571434271400... | [
[
3.3627539985144987,
0,
9.525906790902584e-16
],
[
-1.6813769992572496,
2.912229998508374,
2.0590927530200234e-16
],
[
0,
0,
13.248997
]
] | [
41,
41,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.349172 | 0 | 0 | 194 | 194 | [
"Nb",
"S"
] |
mp-1180654 | mp-1180654 | NiF3 | # generated using pymatgen
data_NiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75464357
_cell_length_b 6.17426732
_cell_length_c 3.21764517
_cell_angle_alpha 121.05052622
_cell_angle_beta 135.16563083
_cell_angle_gamma 56.42844706
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21764517
_cell_length_b 5.28967665
_cell_length_c 7.67568380
_cell_angle_alpha 107.76977183
_cell_angle_beta 98.92897582
_cell_angle_gamma 90.35740873
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
1.445805185863218,
2.5145620521051657,
-1.0568913309080923
],
[
0.059073730759653616,
1.981369285452682,
0.34996669334548547
],
[
2.3142160516629815,
2.4389340838260507,
2.416652190780891
],
[
1.4014114895235574,
0.52604638130040... | [
[
3.1786521330091073,
0,
-0.49941071007836846
],
[
-0.2870417612826716,
5.029124104210331,
-1.614371951737816
],
[
0,
0,
7.675683798413886
]
] | [
28,
28,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.75641 | 1.7607 | 0.075802 | 2 | 2 | [
"F",
"Ni"
] |
mp-1228812 | mp-1228812 | CsTi2(CuTe4)2 | # generated using pymatgen
data_CsTi2(CuTe4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24326070
_cell_length_b 10.24326070
_cell_length_c 13.45251638
_cell_angle_alpha 51.25184076
_cell_angle_beta 51.25184076
_cell_angle_gamma 22.70438927
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_CsTi2(CuTe4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.08571799
_cell_length_b 4.03255400
_cell_length_c 13.45251638
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.67172133
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
5.036737491610749,
6.486603691061239,
5.82654028523125
],
[
4.141451456192469,
7.863760224836088,
10.46945143989284
],
[
1.5426848100326926,
2.1041778306771226,
2.6486504557411745
],
[
3.720156543030443,
4.1390776515021015,
2.005325867896641
],
[
... | [
[
3.95961102251335,
0,
0.7635262308616995
],
[
1.715220237599136,
9.945163630798682,
1.7538898657937572
],
[
0,
0,
10.648941121820215
]
] | [
55,
22,
22,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.772615 | 0 | 0 | 8 | 8 | [
"Cs",
"Cu",
"Te",
"Ti"
] |
mp-999291 | mp-999291 | PrPd | # generated using pymatgen
data_PrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84133837
_cell_length_b 5.84133837
_cell_length_c 4.69501100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.91957227
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90748600
_cell_length_b 11.00983601
_cell_length_c 4.69501100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
3.179777664259434,
3.5212582499999994,
3.118087357928242
],
[
0.5026643873741378,
1.17375275,
1.4163204853512974
],
[
2.1585223276378436,
3.5212582499999994,
0.24057128485321397
],
[
1.5239197239957274,
1.17375275,
4.293836558426325
]
] | [
[
3.682442051633571,
0,
-1.3069305267204612
],
[
7.550153529580954e-16,
4.695011,
2.874865096555807e-16
],
[
0,
0,
5.84133837
]
] | [
59,
59,
46,
46
] | [
1,
1,
1
] | -0.790873 | 0 | 0 | 63 | 63 | [
"Pd",
"Pr"
] |
mp-780619 | mp-780619 | RbTaO3 | # generated using pymatgen
data_RbTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17378000
_cell_length_b 8.57985156
_cell_length_c 9.11195715
_cell_angle_alpha 114.19379172
_cell_angle_beta 93.74137011
_cell_angle_gamma 94.58254885
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17378000
_cell_length_b 8.57985156
_cell_length_c 9.11195715
_cell_angle_alpha 114.19379172
_cell_angle_beta 93.74137011
_cell_angle_gamma 94.58254885
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.122932664279273,
3.886170672831586,
-1.9269172913283603
],
[
4.533620552194229,
1.5846482705778446,
4.422433584249997
],
[
2.122932664279273,
3.886170672831586,
2.62906128367164
],
[
-0.28775522363568273,
6.187693075085327,
0.8356889830932839
],
[
... | [
[
5.162753448316636,
0,
-0.3376037918843462
],
[
-0.9168881197580895,
7.772341345663172,
-3.5162307907723744
],
[
0,
0,
9.11195715
]
] | [
37,
37,
37,
37,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.033832 | 4.1149 | 0.000329 | 2 | 2 | [
"O",
"Rb",
"Ta"
] |
mp-7857 | mp-7857 | TiB | # generated using pymatgen
data_TiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05165000
_cell_length_b 4.56017100
_cell_length_c 6.12059800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiB... | # generated using pymatgen
data_TiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05165000
_cell_length_b 4.56017100
_cell_length_c 6.12059800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiB... | [
[
0.7629124999999999,
1.724579149293,
4.147292722408
],
[
0.7629125,
0.555506350707,
1.0869937224080002
],
[
2.2887375,
2.835591850707,
1.9733052775920006
],
[
2.2887374999999994,
4.004664649293001,
5.0336042775920005
],
[
0.7629124999999998,
4... | [
[
3.05165,
0,
1.8685967023090102e-16
],
[
-2.7922994093572927e-16,
4.560171,
2.7922994093572927e-16
],
[
0,
0,
6.120598
]
] | [
22,
22,
22,
22,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.832052 | 0 | 0 | 62 | 62 | [
"Ti",
"B"
] |
mp-1184102 | mp-1184102 | Er2InHg | # generated using pymatgen
data_Er2InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25218411
_cell_length_b 5.25218411
_cell_length_c 5.25218411
_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_Er2InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42771000
_cell_length_b 7.42771000
_cell_length_c 7.42771000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.548524864612962,
3.216292776163448,
7.878276165
],
[
1.5161749548709869,
1.0720975920544813,
2.6260920549999995
],
[
0,
0,
0
],
[
3.0323499097419746,
2.144195184108965,
5.25218411
]
] | [
[
4.548524864612962,
0,
2.6260920550000004
],
[
1.5161749548709873,
4.2883903682179305,
2.626092055
],
[
0,
0,
5.252184109999999
]
] | [
68,
68,
49,
80
] | [
1,
1,
1
] | -0.449332 | 0 | 0.003953 | 225 | 225 | [
"Er",
"Hg",
"In"
] |
mp-861977 | mp-861977 | PaGaNi2 | # generated using pymatgen
data_PaGaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50306670
_cell_length_b 4.50306670
_cell_length_c 4.50306670
_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_PaGaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36829800
_cell_length_b 6.36829800
_cell_length_c 6.36829800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5998467714238394,
1.8383692821197493,
4.503066699999999
],
[
0,
0,
0
],
[
1.2999233857119195,
0.919184641059874,
2.251533349999999
],
[
3.8997701571357593,
2.757553923179623,
6.754600049999999
]
] | [
[
3.8997701571357597,
0,
2.2515333499999994
],
[
1.2999233857119188,
3.6767385642394976,
2.251533349999999
],
[
0,
0,
4.5030667
]
] | [
91,
31,
28,
28
] | [
1,
1,
1
] | -0.395575 | 0 | 0.004359 | 225 | 225 | [
"Ga",
"Ni",
"Pa"
] |
mp-1208649 | mp-1208649 | SmGeIr | # generated using pymatgen
data_SmGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38720500
_cell_length_b 7.02720800
_cell_length_c 7.68121800
_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_SmGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38720500
_cell_length_b 7.02720800
_cell_length_c 7.68121800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0968012499999997,
3.5239199413440003,
1.4714218012980005
],
[
3.29040375,
3.5032880586559996,
6.2097961987020005
],
[
3.2904037499999994,
7.0168920586559995,
5.312030801298
],
[
1.09680125,
0.010315941343999999,
2.3691871987020003
],
[
1.096801... | [
[
4.387205,
0,
2.6863882802266317e-16
],
[
-4.3029238920713365e-16,
7.027208,
4.3029238920713365e-16
],
[
0,
0,
7.681218
]
] | [
62,
62,
62,
62,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.868918 | 0 | 0 | 62 | 62 | [
"Ge",
"Ir",
"Sm"
] |
mp-6325 | mp-6325 | Ba3MgTa2O9 | # generated using pymatgen
data_Ba3MgTa2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84342209
_cell_length_b 5.84342209
_cell_length_c 7.17866600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000101
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba3MgTa2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84342209
_cell_length_b 5.84342209
_cell_length_c 7.17866600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.9217110003967353,
1.6868506669089547,
2.4111416214160015
],
[
0,
0,
0
],
[
7.980941830397135e-17,
3.37370133381791,
4.767524378584001
],
[
0,
0,
3.589333
],
[
2.9217110003967353,
1.6868506669089547,
5.909822427168001
],
[
7.9809... | [
[
5.843422000793471,
0,
1.6553067320433697e-15
],
[
-2.9217110003967357,
5.060552000726864,
3.578064079292718e-16
],
[
0,
0,
7.178666
]
] | [
56,
56,
56,
12,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.416277 | 3.2747 | 0 | 164 | 164 | [
"Ba",
"Mg",
"O",
"Ta"
] |
mp-1027818 | mp-1027818 | TeMo2Se3 | # generated using pymatgen
data_TeMo2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38257399
_cell_length_b 3.38257399
_cell_length_c 38.40151400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999976
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TeMo2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38257399
_cell_length_b 3.38257399
_cell_length_c 38.40151400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6912870011353103,
0.9764650006594222,
11.273647669522
],
[
1.6912870011353103,
0.9764650006594222,
15.028547708441998
],
[
1.6912870011353103,
0.9764650006594222,
34.795189418746
],
[
1.6912870011353103,
0.9764650006594222,
20.36566692719
],
[
... | [
[
3.382574002270621,
0,
9.582052292018504e-16
],
[
-1.69128700113531,
2.929395001978267,
2.0712292048662955e-16
],
[
0,
0,
38.401514
]
] | [
52,
52,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.858436 | 0.3979 | 0.021533 | 156 | 156 | [
"Mo",
"Se",
"Te"
] |
mp-1025 | mp-1025 | ThAu2 | # generated using pymatgen
data_ThAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82070699
_cell_length_b 4.82070699
_cell_length_c 3.44688600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001355
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82070699
_cell_length_b 4.82070699
_cell_length_c 3.44688600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.7234430000000012,
2.7832360983410043,
6.582134319942955e-7
],
[
1.7234430000000005,
1.3916180491705026,
2.4103538241067155
]
] | [
[
3.446886,
0,
2.1106089534629119e-16
],
[
1.5983715911747905e-15,
4.174854147511506,
-2.4103525076798515
],
[
0,
0,
4.820706990000001
]
] | [
90,
79,
79
] | [
1,
1,
1
] | -0.7192 | 0 | 0 | 191 | 191 | [
"Th",
"Au"
] |
mp-1114375 | mp-1114375 | Rb3MnF6 | # generated using pymatgen
data_Rb3MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52722700
_cell_length_b 6.52722691
_cell_length_c 6.52722678
_cell_angle_alpha 59.99999567
_cell_angle_beta 59.99999382
_cell_angle_gamma 59.99999445
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb3MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23089243
_cell_length_b 9.23089243
_cell_length_c 9.23089243
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.6527443022127235,
3.9970935000059025,
9.79083964680317
],
[
1.8842481007375744,
1.3323645000019675,
3.2636132156010564
],
[
3.768496201475149,
2.664729000003935,
6.527226431202113
],
[
0,
0,
0
],
[
2.6846577276934345,
4.1975077680962,
8... | [
[
5.652744517362763,
0,
3.263613113721262
],
[
1.8842478855875353,
5.32945800000787,
3.2636133412404242
],
[
0,
0,
6.52722640744254
]
] | [
37,
37,
37,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.897765 | 0 | 0.056035 | 225 | 225 | [
"F",
"Mn",
"Rb"
] |
mp-1216621 | mp-1216621 | TiW | # generated using pymatgen
data_TiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.78894442
_cell_length_b 2.78894442
_cell_length_c 4.45421700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.48986275
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17978400
_cell_length_b 4.58277401
_cell_length_c 4.45421700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiW... | [
[
0,
0,
0
],
[
0.9063488541151379,
1.3062497211107775,
2.2271085
]
] | [
[
2.78894442,
0,
1.7077359284764356e-16
],
[
-0.9762467117697241,
2.612499442221555,
1.7077359284764356e-16
],
[
0,
0,
4.454217
]
] | [
22,
74
] | [
1,
1,
1
] | -0.020043 | 0 | 0 | 65 | 65 | [
"Ti",
"W"
] |
mp-20420 | mp-20420 | KGdTe2 | # generated using pymatgen
data_KGdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62343389
_cell_length_b 8.62343389
_cell_length_c 8.62343404
_cell_angle_alpha 30.51412541
_cell_angle_beta 30.51412541
_cell_angle_gamma 30.51412774
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KGdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53851585
_cell_length_b 4.53851585
_cell_length_c 24.64707162
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2024750362817302,
1.94071309976794,
5.506028198178012
],
[
0,
0,
0
],
[
1.6827276979140897,
1.0197399354206649,
2.4542566874561644
],
[
4.72222237464937,
2.8616862641152148,
8.557799708899863
]
] | [
[
4.378555190831154,
0,
1.1943111781780127
],
[
2.026394881732307,
3.88142619953588,
1.1943111781780125
],
[
0,
0,
8.62343404
]
] | [
19,
64,
52,
52
] | [
1,
1,
1
] | -1.624933 | 0.7409 | 0 | 166 | 166 | [
"Gd",
"K",
"Te"
] |
mp-1223932 | mp-1223932 | Hg2TeSe | # generated using pymatgen
data_Hg2TeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91217665
_cell_length_b 7.91217665
_cell_length_c 7.91217666
_cell_angle_alpha 33.64386776
_cell_angle_beta 33.64386776
_cell_angle_gamma 33.64386597
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hg2TeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57954012
_cell_length_b 4.57954012
_cell_length_c 22.37199791
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.027941713182033787,
0.017116100698140943,
7.8197571250118765
],
[
3.161251351681519,
1.9364702556000064,
5.368252149695227
],
[
3.9814295651048717,
2.438882287386299,
2.655444649376482
],
[
0.7981461438917291,
0.4889159688128104,
5.272242057905975
]
... | [
[
4.383576125649311,
0,
1.3253109644326029
],
[
1.991443993454907,
3.9051108140864574,
1.3253109644326029
],
[
0,
0,
7.91217666
]
] | [
80,
80,
52,
34
] | [
1,
1,
1
] | -0.392551 | 0 | 0.018049 | 160 | 160 | [
"Hg",
"Se",
"Te"
] |
mp-1103039 | mp-1103039 | BaMgSi | # generated using pymatgen
data_BaMgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78976200
_cell_length_b 8.18241600
_cell_length_c 8.68870000
_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_BaMgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78976200
_cell_length_b 8.18241600
_cell_length_c 8.68870000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1974404999999997,
4.210859469168001,
2.7677158754000004
],
[
1.1974405,
0.119651469168,
1.5766341246000002
],
[
3.5923214999999993,
3.9715565308319998,
5.920984124600001
],
[
3.5923214999999993,
8.062764530832,
7.112065875400002
],
[
1.19744049... | [
[
4.789762,
0,
2.9328833509888123e-16
],
[
-5.010284781846044e-16,
8.182416,
5.010284781846044e-16
],
[
0,
0,
8.6887
]
] | [
56,
56,
56,
56,
12,
12,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.313205 | 0.1251 | 0.049698 | 62 | 62 | [
"Ba",
"Mg",
"Si"
] |
mp-979292 | mp-979292 | SmY3 | # generated using pymatgen
data_SmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31694007
_cell_length_b 7.31694007
_cell_length_c 5.74770200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000064
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31694007
_cell_length_b 7.31694007
_cell_length_c 5.74770200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.436925500000001,
4.224437291815191,
4.7187416949480144e-8
],
[
4.310776500000001,
2.1122186459075953,
3.6584700585937084
],
[
4.310776500000002,
5.2822744096213405,
-1.8322202700449892
],
[
4.310776500000001,
2.1087693928588287,
0.000003682025214608684... | [
[
5.747702,
0,
3.5194524283764203e-16
],
[
2.4260322579035052e-15,
6.336655937722785,
-3.6584699642188743
],
[
0,
0,
7.31694007
]
] | [
62,
62,
39,
39,
39,
39,
39,
39
] | [
1,
1,
1
] | 0.012197 | 0 | 0.012197 | 194 | 194 | [
"Sm",
"Y"
] |
mp-601848 | mp-601848 | Fe11Co5 | # generated using pymatgen
data_Fe11Co5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71169200
_cell_length_b 5.71169200
_cell_length_c 5.70587900
_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_Fe11Co5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71169200
_cell_length_b 5.71169200
_cell_length_c 5.70587900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.42561386815,
4.2822953834640005,
4.2822953834640005
],
[
4.28026513185,
1.429396616536,
4.2822953834640005
],
[
1.42561386815,
4.2822953834640005,
1.4293966165360004
],
[
4.28026513185,
4.2822953834640005,
1.4293966165360004
],
[
0,
0,
... | [
[
5.705879,
0,
3.4938432268360504e-16
],
[
-3.497402662757772e-16,
5.711692,
3.497402662757772e-16
],
[
0,
0,
5.711692
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.057035 | 0 | 0 | 123 | 123 | [
"Fe",
"Co"
] |
mp-1103243 | mp-1103243 | NbNiAs | # generated using pymatgen
data_NbNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73809200
_cell_length_b 6.34494700
_cell_length_c 7.34045600
_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_NbNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73809200
_cell_length_b 6.34494700
_cell_length_c 7.34045600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.934523,
0.12871359484199998,
6.1399244212
],
[
0.9345229999999998,
3.301187094842,
4.8707595787999995
],
[
2.8035689999999995,
6.216233405158,
1.2005315788000006
],
[
2.803569,
3.043759905158,
2.4696964212000005
],
[
0.9345229999999999,
0.9... | [
[
3.738092,
0,
2.2889212013591637e-16
],
[
-3.885159517154801e-16,
6.344947,
3.885159517154801e-16
],
[
0,
0,
7.340456
]
] | [
41,
41,
41,
41,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.526613 | 0 | 0 | 62 | 62 | [
"As",
"Nb",
"Ni"
] |
mp-376 | mp-376 | PrSn3 | # generated using pymatgen
data_PrSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79630700
_cell_length_b 4.79630700
_cell_length_c 4.79630700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79630700
_cell_length_b 4.79630700
_cell_length_c 4.79630700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
2.3981535,
0,
2.3981535
],
[
-1.468445503819511e-16,
2.3981535,
2.3981535
],
[
2.3981535,
2.3981535,
2.936891007639022e-16
]
] | [
[
4.796307,
0,
2.936891007639022e-16
],
[
-2.936891007639022e-16,
4.796307,
2.936891007639022e-16
],
[
0,
0,
4.796307
]
] | [
59,
50,
50,
50
] | [
1,
1,
1
] | -0.507507 | 0 | 0 | 221 | 221 | [
"Pr",
"Sn"
] |
mp-1189702 | mp-1189702 | ZnCu2SiS4 | # generated using pymatgen
data_ZnCu2SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40640400
_cell_length_b 6.14609300
_cell_length_c 9.64470321
_cell_angle_alpha 50.43394033
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ZnCu2SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14609300
_cell_length_b 6.40640400
_cell_length_c 9.64470321
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.56605967
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.582963010128607,
2.080082501952,
2.0158029782991065
],
[
0.5099167174386331,
4.326321498048,
5.732180446376116
],
[
3.5578254914544023,
2.097642455316,
5.778965840761394
],
[
0.48477919876442815,
4.308761544684001,
2.060330810584403
],
[
0.5174... | [
[
6.1460925853799475,
0,
0.00225756209998296
],
[
-3.9227910763224e-16,
6.406404,
3.9227910763224e-16
],
[
0,
0,
7.435012498254
]
] | [
30,
30,
29,
29,
29,
29,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.80225 | 1.61 | 0 | 7 | 7 | [
"Cu",
"S",
"Si",
"Zn"
] |
mp-1245963 | mp-1245963 | Ba(FeN)2 | # generated using pymatgen
data_Ba(FeN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38476229
_cell_length_b 6.08600831
_cell_length_c 9.43301402
_cell_angle_alpha 89.99999545
_cell_angle_beta 42.37809272
_cell_angle_gamma 61.53615224
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba(FeN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08600812
_cell_length_b 6.08600812
_cell_length_c 9.43301402
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.833336653244018,
3.835503602996294,
-1.1585436764974752
],
[
0.94444555108134,
1.278501200998764,
1.7420725799840187
],
[
-0.27854993372466064,
3.244304191635247,
4.154784590088943
],
[
4.056332138050019,
1.8697006123598086,
-3.5712556866024
],
[
... | [
[
5.3503197060397,
0,
-2.9006165193889952
],
[
-1.5725375017143437,
5.1140048039950585,
-2.90061599357399
],
[
0,
0,
6.384761416449527
]
] | [
56,
56,
26,
26,
26,
26,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.428492 | 0 | 0.03007 | 140 | 140 | [
"Ba",
"Fe",
"N"
] |
mp-1079423 | mp-1079423 | HoSnIr | # generated using pymatgen
data_HoSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51452564
_cell_length_b 7.51452564
_cell_length_c 3.89362800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999685
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51452564
_cell_length_b 7.51452564
_cell_length_c 3.89362800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9468140000000016,
3.889505587869704,
-2.2456072407289547
],
[
1.9468140000000012,
2.618264720326116,
1.5116556491611612
],
[
1.946814,
3.761491627176614e-16,
4.491214053784439
],
[
6.526376762565947e-16,
1.704651862299121,
-0.9841812740517492
],
[
... | [
[
3.893628,
0,
2.3841595336352553e-16
],
[
2.49154457017647e-15,
6.507770308195819,
-3.7572631777833534
],
[
0,
0,
7.51452564
]
] | [
67,
67,
67,
50,
50,
50,
77,
77,
77
] | [
1,
1,
1
] | -0.849845 | 0 | 0 | 189 | 189 | [
"Ho",
"Ir",
"Sn"
] |
mp-1217946 | mp-1217946 | TaFeO4 | # generated using pymatgen
data_TaFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73995855
_cell_length_b 4.73995855
_cell_length_c 9.23303000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.54086322
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67160000
_cell_length_b 6.73487800
_cell_length_c 9.23303000
_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,
6.117898008299999
],
[
2.3476073726458035,
2.369873680581853,
7.77900320257
],
[
0,
0,
2.9685853395399997
],
[
2.3476073726458035,
2.369873680581853,
4.5821127302199995
],
[
0,
0,
9.23058324705
],
[
2.3476073726458035,
2... | [
[
4.73995855,
0,
2.9023875331743146e-16
],
[
-0.044743804708392426,
4.739747361163706,
2.9023875331743146e-16
],
[
0,
0,
9.23303
]
] | [
73,
73,
73,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.645044 | 1.8015 | 0.024689 | 35 | 35 | [
"Fe",
"O",
"Ta"
] |
mp-1112453 | mp-1112453 | K2AgPdF6 | # generated using pymatgen
data_K2AgPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19613065
_cell_length_b 6.19613065
_cell_length_c 6.19613065
_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_K2AgPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76265200
_cell_length_b 8.76265200
_cell_length_c 8.76265200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7886688493557956,
1.2647798726766235,
3.0980653250000016
],
[
5.366006548067385,
3.794339618029866,
9.294195975
],
[
3.5773376987115904,
2.529559745353245,
6.196130650000001
],
[
0,
0,
0
],
[
2.6425400073235665,
3.851563318589246,
4.577... | [
[
5.366006548067385,
0,
3.0980653250000003
],
[
1.7886688493557952,
5.059119490706487,
3.0980653250000003
],
[
0,
0,
6.196130649999999
]
] | [
19,
19,
47,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.159898 | 0 | 0.008841 | 225 | 225 | [
"Ag",
"F",
"K",
"Pd"
] |
mp-7188 | mp-7188 | Al2Os | # generated using pymatgen
data_Al2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73703040
_cell_length_b 4.73703040
_cell_length_c 4.73703040
_cell_angle_alpha 140.72655850
_cell_angle_beta 140.72655850
_cell_angle_gamma 56.75176692
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18380800
_cell_length_b 3.18380800
_cell_length_c 8.33574000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
0.885106476614468,
1.0059757834734224,
2.480635725060906
],
[
1.7317787597622711,
1.9682688362174448,
0.11652380265347076
],
[
0,
0,
0
]
] | [
[
2.998644950129524,
0,
-1.0699354361118247
],
[
-0.3817597137527847,
2.974244619690867,
-1.0699354361737987
],
[
0,
0,
4.7370304
]
] | [
13,
13,
76
] | [
1,
1,
1
] | -0.562094 | 0.3106 | 0 | 139 | 139 | [
"Al",
"Os"
] |
mp-1215820 | mp-1215820 | YUCo10 | # generated using pymatgen
data_YUCo10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98826200
_cell_length_b 4.84197700
_cell_length_c 8.35828000
_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_YUCo10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98826200
_cell_length_b 4.84197700
_cell_length_c 8.35828000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.482427908648776e-16,
2.4209885,
4.17914
],
[
0,
0,
0
],
[
0,
0,
2.6348641872000003
],
[
-1.482427908648776e-16,
2.4209885,
7.0711383131200005
],
[
-1.482427908648776e-16,
2.4209885,
1.28714168688
],
[
0,
0,
5.7234158128... | [
[
3.988262,
0,
2.4421061462305107e-16
],
[
-2.964855817297552e-16,
4.841977,
2.964855817297552e-16
],
[
0,
0,
8.35828
]
] | [
39,
92,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.107059 | 0 | 0.026494 | 47 | 47 | [
"Co",
"U",
"Y"
] |
mp-12009 | mp-12009 | YbCdCu4 | # generated using pymatgen
data_YbCdCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06104466
_cell_length_b 5.06104466
_cell_length_c 5.06104466
_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_YbCdCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15739800
_cell_length_b 7.15739800
_cell_length_c 7.15739800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4609977484158587,
1.0330814152031302,
2.5305223299999993
],
[
0,
0,
0
],
[
3.6543527601756325,
2.5840176175679654,
6.329524649403759
],
[
1.4572809701438891,
2.5840176175679654,
5.061044659999999
],
[
3.6543527601756325,
2.584017617567965,
... | [
[
4.382993245247578,
0,
2.5305223299999997
],
[
1.4609977484158587,
4.1323256608125245,
2.53052233
],
[
0,
0,
5.061044659999999
]
] | [
70,
48,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.25036 | 0 | 0 | 216 | 216 | [
"Cd",
"Cu",
"Yb"
] |
mp-1101988 | mp-1101988 | MnFeP | # generated using pymatgen
data_MnFeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51749300
_cell_length_b 5.78734200
_cell_length_c 6.62013700
_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_MnFeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51749300
_cell_length_b 5.78734200
_cell_length_c 6.62013700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
2.63811975,
2.71866177792,
2.172920947373
],
[
2.6381197499999995,
5.61233277792,
1.1371475526270005
],
[
0.8793732499999998,
3.0686802220800002,
4.447216052627
],
[
0.87937325,
0.17500922208,
5.482989447373
],
[
2.63811975,
2.040859857564,
... | [
[
3.517493,
0,
2.1538432717366103e-16
],
[
-3.543724927935521e-16,
5.787342,
3.543724927935521e-16
],
[
0,
0,
6.620137
]
] | [
25,
25,
25,
25,
26,
26,
26,
26,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.556824 | 0 | 0 | 62 | 62 | [
"Fe",
"Mn",
"P"
] |
mp-11947 | mp-11947 | LiAlAg2 | # generated using pymatgen
data_LiAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49312478
_cell_length_b 4.49312478
_cell_length_c 4.49312478
_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_LiAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35423800
_cell_length_b 6.35423800
_cell_length_c 6.35423800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.59410680123558,
1.83431051027582,
4.49312478
],
[
0,
0,
0
],
[
1.297053400617791,
0.9171552551379102,
2.246562390000001
],
[
3.891160201853369,
2.7514657654137307,
6.739687169999999
]
] | [
[
3.891160201853367,
0,
2.2465623899999994
],
[
1.29705340061779,
3.6686210205516407,
2.2465623899999994
],
[
0,
0,
4.49312478
]
] | [
3,
13,
47,
47
] | [
1,
1,
1
] | -0.253197 | 0 | 0 | 225 | 225 | [
"Li",
"Al",
"Ag"
] |
mp-1214020 | mp-1214020 | Ca4YB3O10 | # generated using pymatgen
data_Ca4YB3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02682915
_cell_length_b 9.02682915
_cell_length_c 3.56470286
_cell_angle_alpha 84.96786757
_cell_angle_beta 84.96786757
_cell_angle_gamma 126.40994859
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca4YB3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13859000
_cell_length_b 16.11514601
_cell_length_c 3.56470286
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.21989639
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.133352007454474,
3.2060334915512203,
3.9042171876768585
],
[
3.418757734889398,
4.817888305827753,
9.689781050834895
],
[
1.1405025065075318,
5.415750912951607,
6.0783801556519
],
[
0.3347797159915165,
0.865358142148915,
6.201897549809708
],
[
... | [
[
3.5509632940116873,
0,
0.31267581402124506
],
[
1.2666346867868057,
7.1534346425913204,
3.6688767530770323
],
[
0,
0,
9.02682915
]
] | [
20,
20,
20,
20,
39,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.385415 | 4.4498 | 0 | 8 | 8 | [
"B",
"Ca",
"O",
"Y"
] |
mp-19754 | mp-19754 | TmCoC | # generated using pymatgen
data_TmCoC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60120600
_cell_length_b 3.60120600
_cell_length_c 6.69692500
_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_TmCoC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60120600
_cell_length_b 3.60120600
_cell_length_c 6.69692500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
5.02269375
],
[
0,
0,
1.67423125
],
[
1.800603,
1.800603,
2.2051027004851217e-16
],
[
1.800603,
1.800603,
3.3484625
],
[
1.800603,
0,
3.3484625
],
[
-1.1025513502425608e-16,
1.800603,
1.1025513502425608e-16
]
] | [
[
3.601206,
0,
2.2051027004851217e-16
],
[
-2.2051027004851217e-16,
3.601206,
2.2051027004851217e-16
],
[
0,
0,
6.696925
]
] | [
69,
69,
27,
27,
6,
6
] | [
1,
1,
1
] | -0.3526 | 0 | 0 | 131 | 131 | [
"Tm",
"Co",
"C"
] |
mp-756320 | mp-756320 | Li3Fe4SbO8 | # generated using pymatgen
data_Li3Fe4SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07940303
_cell_length_b 6.07940303
_cell_length_c 6.28245700
_cell_angle_alpha 59.88876491
_cell_angle_beta 59.88876491
_cell_angle_gamma 62.39312540
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Fe4SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40058600
_cell_length_b 6.29796600
_cell_length_c 6.28245700
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.90828549
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.7013624126206266,
5.0441305382476145,
4.40193853993134
],
[
-1.6887360502289972,
2.5220652691238072,
-0.16475020858778494
],
[
2.676109687837368,
0,
1.6449174532101085
],
[
0,
0,
0
],
[
0.9873736376083706,
2.5220652691238072,
1.4801672... | [
[
5.352219375674736,
0,
-2.883208101373386
],
[
-3.3774721004579944,
5.0441305382476145,
-0.3295004171755699
],
[
0,
0,
6.173043007793603
]
] | [
3,
3,
3,
26,
26,
26,
26,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.849919 | 1.3748 | 0 | 12 | 12 | [
"Fe",
"Li",
"O",
"Sb"
] |
mp-755002 | mp-755002 | Li2NiBiO4 | # generated using pymatgen
data_Li2NiBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45633183
_cell_length_b 5.45568165
_cell_length_c 6.26298100
_cell_angle_alpha 89.99999901
_cell_angle_beta 90.00008864
_cell_angle_gamma 109.94795744
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2NiBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42857926
_cell_length_b 4.42857926
_cell_length_c 8.93575472
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.7278444191641995,
0.000005128967715239046,
1.565789043741642
],
[
-0.9307551307244434,
2.5644889865487372,
4.697239970644296
],
[
1.7970856942755562,
2.5644889865487372,
0.000022962453590343
],
[
0.0000035941642002227116,
0.0000051289677151620436,
3.13... | [
[
5.455681649999999,
0,
-9.426741099186032e-8
],
[
-1.861517449777287,
5.128967715162044,
0.000008441271897978971
],
[
0,
0,
6.262981
]
] | [
3,
3,
3,
3,
28,
28,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.666356 | 0 | 0.041037 | 119 | 119 | [
"Bi",
"Li",
"Ni",
"O"
] |
mp-634434 | mp-634434 | NaHCN2 | # generated using pymatgen
data_NaHCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57692500
_cell_length_b 6.51462800
_cell_length_c 10.49068000
_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_NaHCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57692500
_cell_length_b 6.51462800
_cell_length_c 10.49068000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8512831115249998,
3.257314,
2.6226700000000003
],
[
2.725641888475,
0,
7.86801
],
[
2.725641888475,
3.257314,
7.86801
],
[
0.851283111525,
0,
2.62267
],
[
0.5747295782249996,
4.885971,
9.61485508952
],
[
3.002195421775,
1.62... | [
[
3.576925,
0,
2.1902348760200733e-16
],
[
-3.9890591639178616e-16,
6.514628,
3.9890591639178616e-16
],
[
0,
0,
10.49068
]
] | [
11,
11,
11,
11,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.423958 | 4.2807 | 0.035485 | 57 | 57 | [
"C",
"H",
"N",
"Na"
] |
mp-1105367 | mp-1105367 | KB2SbO6 | # generated using pymatgen
data_KB2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89307131
_cell_length_b 6.89307131
_cell_length_c 7.26887321
_cell_angle_alpha 94.11116602
_cell_angle_beta 116.00026864
_cell_angle_gamma 117.52428708
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KB2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.78745252
_cell_length_b 7.14938400
_cell_length_c 7.51142306
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.24892430
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.7461189372742236,
4.64842212659281,
-0.6209828702126688
],
[
1.436677882297037,
4.851034514544835,
1.3784646166449162
],
[
-1.579306616375073,
3.841743469062057,
3.294590653166136
],
[
0.8903239762318408,
2.3460701970182614,
-0.9345061916045008
],
... | [
[
6.195437287586944,
0,
-3.0217526206363177
],
[
-3.7851834359941825,
5.73956511011088,
-0.49417687867632576
],
[
0,
0,
7.2688732053567175
]
] | [
19,
19,
5,
5,
5,
5,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.465329 | 2.9238 | 0.004608 | 9 | 9 | [
"B",
"K",
"O",
"Sb"
] |
mp-1222039 | mp-1222039 | Mn12Zn4CN3 | # generated using pymatgen
data_Mn12Zn4CN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86117300
_cell_length_b 3.86117300
_cell_length_c 15.19334700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mn12Zn4CN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86117300
_cell_length_b 3.86117300
_cell_length_c 15.19334700
_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,
1.9243893310199998
],
[
0,
0,
5.7057399190739995
],
[
0,
0,
9.487607080925999
],
[
0,
0,
13.268957668979999
],
[
-1.1821432888510457e-16,
1.9305865,
1.1821432888510457e-16
],
[
-1.1821432888510457e-16,
1.9305865,
3.8... | [
[
3.861173,
0,
2.3642865777020914e-16
],
[
-2.3642865777020914e-16,
3.861173,
2.3642865777020914e-16
],
[
0,
0,
15.193347
]
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
30,
30,
30,
30,
6,
7,
7,
7
] | [
1,
1,
1
] | -0.203106 | 0 | 0.022602 | 123 | 123 | [
"C",
"Mn",
"N",
"Zn"
] |
mp-1059 | mp-1059 | NdCd | # generated using pymatgen
data_NdCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86475000
_cell_length_b 3.86475000
_cell_length_c 3.86475000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | # generated using pymatgen
data_NdCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86475000
_cell_length_b 3.86475000
_cell_length_c 3.86475000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | [
[
0,
0,
0
],
[
1.9323749999999997,
1.932375,
1.9323750000000002
]
] | [
[
3.86475,
0,
2.366476858502367e-16
],
[
-2.366476858502367e-16,
3.86475,
2.366476858502367e-16
],
[
0,
0,
3.86475
]
] | [
60,
48
] | [
1,
1,
1
] | -0.318449 | 0 | 0 | 221 | 221 | [
"Nd",
"Cd"
] |
mp-999192 | mp-999192 | SiNi | # generated using pymatgen
data_SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06050100
_cell_length_b 3.24364000
_cell_length_c 4.69742300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06050100
_cell_length_b 3.24364000
_cell_length_c 4.69742300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
1.5302505,
1.62182,
0.7354849139560001
],
[
0,
0,
3.9619380860439994
],
[
1.5302505,
1.62182,
3.0888468627259997
],
[
0,
0,
1.608576137274
]
] | [
[
3.060501,
0,
1.8740163767186368e-16
],
[
-1.9861566717931604e-16,
3.24364,
1.9861566717931604e-16
],
[
0,
0,
4.697423
]
] | [
14,
14,
28,
28
] | [
1,
1,
1
] | -0.41769 | 0 | 0.046509 | 59 | 59 | [
"Si",
"Ni"
] |
mp-1226542 | mp-1226542 | CeYCu4 | # generated using pymatgen
data_CeYCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48438681
_cell_length_b 5.48438681
_cell_length_c 5.48438681
_cell_angle_alpha 133.75732587
_cell_angle_beta 102.23066531
_cell_angle_gamma 95.54034836
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeYCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30721400
_cell_length_b 6.88570000
_cell_length_c 7.37218000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9099507937660567,
4.833008823484103,
7.295860249332533
],
[
2.824285304078529,
2.704309251596177,
4.354156278312007
],
[
0.9018660323812687,
0.678436121481866,
3.372171486549682
],
[
3.980027882561658,
1.8434183427096071,
7.131736204925271
],
[
... | [
[
3.961238438637378,
0,
1.6913552111842964
],
[
1.8456186135900705,
5.032124976686615,
1.1618557715476507
],
[
0,
0,
5.484386810573326
]
] | [
58,
39,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.199933 | 0 | 0.018058 | 44 | 44 | [
"Ce",
"Cu",
"Y"
] |
mp-1185939 | mp-1185939 | MgPd3 | # generated using pymatgen
data_MgPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65184668
_cell_length_b 5.65184668
_cell_length_c 4.55773200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000797
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65184668
_cell_length_b 5.65184668
_cell_length_c 4.55773200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.418299,
1.631547470027003,
2.8259235669527363
],
[
1.1394330000000013,
3.263094940054006,
4.539054712528311e-7
],
[
3.4182990000000015,
4.0791949845615125,
-1.41352063539409
],
[
3.4182990000000015,
4.0791949845615125,
1.4135274220952303
],
[
3... | [
[
4.557732,
0,
2.790805952585732e-16
],
[
1.8739474723676513e-15,
4.894642410081008,
-2.825922659141793
],
[
0,
0,
5.65184668
]
] | [
12,
12,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.470669 | 0 | 0.025496 | 194 | 194 | [
"Mg",
"Pd"
] |
mp-1184999 | mp-1184999 | LaMgAu2 | # generated using pymatgen
data_LaMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09786654
_cell_length_b 5.09786654
_cell_length_c 5.09786654
_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_LaMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20947200
_cell_length_b 7.20947200
_cell_length_c 7.20947200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.943254619161786,
2.0811952999679284,
5.097866539999997
],
[
0,
0,
0
],
[
1.4716273095808927,
1.0405976499839638,
2.548933269999998
],
[
4.414881928742679,
3.1217929499518924,
7.646799809999998
]
] | [
[
4.4148819287426795,
0,
2.5489332699999996
],
[
1.471627309580892,
4.162390599935857,
2.548933269999999
],
[
0,
0,
5.097866539999999
]
] | [
57,
12,
79,
79
] | [
1,
1,
1
] | -0.737311 | 0 | 0 | 225 | 225 | [
"Au",
"La",
"Mg"
] |
mp-22220 | mp-22220 | LaLuO3 | # generated using pymatgen
data_LaLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81799600
_cell_length_b 6.01446500
_cell_length_c 8.38078400
_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_LaLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81799600
_cell_length_b 6.01446500
_cell_length_c 8.38078400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.07996835501999966,
5.7212538167850004,
6.285588000000001
],
[
2.98896635502,
3.300443683215,
2.0951960000000005
],
[
5.73802764498,
0.29321118321500006,
2.0951960000000005
],
[
2.82902964498,
2.7140213167850002,
6.285588000000001
],
[
2.908998,... | [
[
5.817996,
0,
3.5624950894260523e-16
],
[
-3.682797655416893e-16,
6.014465,
3.682797655416893e-16
],
[
0,
0,
8.380784
]
] | [
57,
57,
57,
57,
71,
71,
71,
71,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.988629 | 4.4289 | 0.010482 | 62 | 62 | [
"La",
"Lu",
"O"
] |
mp-567703 | mp-567703 | Fe3NiN | # generated using pymatgen
data_Fe3NiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77404400
_cell_length_b 3.77404400
_cell_length_c 3.77404400
_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_Fe3NiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77404400
_cell_length_b 3.77404400
_cell_length_c 3.77404400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1554677261103184e-16,
1.887022,
1.8870220000000002
],
[
1.887022,
0,
1.8870220000000002
],
[
1.8870219999999998,
1.887022,
2.310935452220637e-16
],
[
0,
0,
0
],
[
1.8870219999999998,
1.887022,
1.8870220000000002
]
] | [
[
3.774044,
0,
2.310935452220637e-16
],
[
-2.310935452220637e-16,
3.774044,
2.310935452220637e-16
],
[
0,
0,
3.774044
]
] | [
26,
26,
26,
28,
7
] | [
1,
1,
1
] | -0.126759 | 0 | 0.026353 | 221 | 221 | [
"Fe",
"Ni",
"N"
] |
mp-1111646 | mp-1111646 | K2NaEuCl6 | # generated using pymatgen
data_K2NaEuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66726631
_cell_length_b 7.66726631
_cell_length_c 7.66726631
_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_K2NaEuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84315200
_cell_length_b 10.84315200
_cell_length_c 10.84315200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.213349134013524,
1.5650741817943339,
3.833633155
],
[
6.640047402040574,
4.695222545383005,
11.500899464999998
],
[
4.4266982680270495,
3.130148363588669,
7.66726631
],
[
0,
0,
0
],
[
3.314932998012055,
4.702421886619259,
5.741632376243... | [
[
6.640047402040573,
0,
3.833633154999999
],
[
2.2133491340135243,
6.260296727177341,
3.8336331550000002
],
[
0,
0,
7.66726631
]
] | [
19,
19,
11,
63,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.228721 | 0 | 0.075136 | 225 | 225 | [
"Cl",
"Eu",
"K",
"Na"
] |
mp-12636 | mp-12636 | PRu | # generated using pymatgen
data_PRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17921900
_cell_length_b 5.55742400
_cell_length_c 6.19558900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PRu... | # generated using pymatgen
data_PRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17921900
_cell_length_b 5.55742400
_cell_length_c 6.19558900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PRu... | [
[
0.7948047499999997,
3.834994907408,
0.4010218892030003
],
[
2.38441425,
1.722429092592,
5.794567110797001
],
[
0.7948047499999998,
1.056282907408,
2.6967726107970003
],
[
2.3844142499999994,
4.501141092592,
3.498816389203
],
[
0.7948047499999997,... | [
[
3.179219,
0,
1.9467101860692245e-16
],
[
-3.4029407565523404e-16,
5.557424,
3.4029407565523404e-16
],
[
0,
0,
6.195589
]
] | [
15,
15,
15,
15,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.562622 | 0 | 0 | 62 | 62 | [
"P",
"Ru"
] |
mp-9366 | mp-9366 | RbHoS2 | # generated using pymatgen
data_RbHoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02741857
_cell_length_b 8.02741857
_cell_length_c 8.02741869
_cell_angle_alpha 29.32233140
_cell_angle_beta 29.32233140
_cell_angle_gamma 29.32233160
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbHoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06351600
_cell_length_b 4.06351600
_cell_length_c 23.03081759
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.881136180869827,
1.7393659851286996,
5.042194644413566
],
[
4.434990545936542,
2.67744084822831,
7.130274854257091
],
[
1.3272818158031119,
0.8012911220290895,
2.954114434570042
]
] | [
[
3.9312059590048385,
0,
1.0284852994135667
],
[
1.8310664027348154,
3.4787319702573996,
1.0284852994135665
],
[
0,
0,
8.02741869
]
] | [
37,
67,
16,
16
] | [
1,
1,
1
] | -2.097792 | 2.3677 | 0 | 166 | 166 | [
"Ho",
"Rb",
"S"
] |
mp-1569454 | mp-1569454 | MgCo(GeO3)2 | # generated using pymatgen
data_MgCo(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24408543
_cell_length_b 6.65101506
_cell_length_c 6.64890228
_cell_angle_alpha 85.80583201
_cell_angle_beta 82.23040435
_cell_angle_gamma 82.17657065
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MgCo(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74229933
_cell_length_b 9.05402726
_cell_length_c 5.24408543
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.67237884
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.5252642952183475,
1.7646159316540868,
5.175766737171901
],
[
4.512035420775807,
4.812412504867145,
2.6750273575736214
],
[
2.0610585021029415,
5.958331500726322,
1.2454193378255418
],
[
3.976713041418512,
0.6227553235367521,
6.609133545238599
],
[
... | [
[
5.195274851116327,
0,
0.7138285637998187
],
[
0.8404943289441088,
6.577613844153361,
0.48627865386424407
],
[
0,
0,
6.651015059999999
]
] | [
12,
12,
27,
27,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.176667 | 1.6486 | 0 | 15 | 15 | [
"Co",
"Ge",
"Mg",
"O"
] |
mp-22772 | mp-22772 | Sr2Nb5O9 | # generated using pymatgen
data_Sr2Nb5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19962800
_cell_length_b 4.19962800
_cell_length_c 12.18683600
_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_Sr2Nb5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19962800
_cell_length_b 4.19962800
_cell_length_c 12.18683600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
2.063158213784
],
[
0,
0,
10.123677786216
],
[
2.099814,
2.099814,
4.0875988495960005
],
[
2.099814,
0,
6.093418
],
[
-1.2857652469524e-16,
2.099814,
6.093418
],
[
2.099814,
2.099814,
8.099237150403999
],
[
2... | [
[
4.199628,
0,
2.5715304939048e-16
],
[
-2.5715304939048e-16,
4.199628,
2.5715304939048e-16
],
[
0,
0,
12.186836
]
] | [
38,
38,
41,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.862468 | 0 | 0.038511 | 123 | 123 | [
"Nb",
"O",
"Sr"
] |
mp-864988 | mp-864988 | Mn2AlCr | # generated using pymatgen
data_Mn2AlCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05465211
_cell_length_b 4.05465211
_cell_length_c 4.05465211
_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_Mn2AlCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73414400
_cell_length_b 5.73414400
_cell_length_c 5.73414400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.511431730768176,
2.482957188499793,
6.081978165
],
[
1.1704772435893922,
0.8276523961665985,
2.027326055000001
],
[
2.340954487178784,
1.6553047923331954,
4.054652109999999
],
[
0,
0,
0
]
] | [
[
3.5114317307681766,
0,
2.0273260549999996
],
[
1.1704772435893915,
3.3106095846663908,
2.0273260549999996
],
[
0,
0,
4.05465211
]
] | [
25,
25,
13,
24
] | [
1,
1,
1
] | -0.161059 | 0 | 0 | 225 | 225 | [
"Mn",
"Al",
"Cr"
] |
mp-11221 | mp-11221 | SmAl | # generated using pymatgen
data_SmAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67694600
_cell_length_b 3.67694600
_cell_length_c 3.67694600
_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_SmAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67694600
_cell_length_b 3.67694600
_cell_length_c 3.67694600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | [
[
1.8384729999999998,
1.838473,
1.8384730000000002
],
[
0,
0,
0
]
] | [
[
3.676946,
0,
2.251480074768832e-16
],
[
-2.251480074768832e-16,
3.676946,
2.251480074768832e-16
],
[
0,
0,
3.676946
]
] | [
62,
13
] | [
1,
1,
1
] | -0.369822 | 0 | 0.03486 | 221 | 221 | [
"Al",
"Sm"
] |
mp-1091396 | mp-1091396 | Pr(AlAu)2 | # generated using pymatgen
data_Pr(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48466600
_cell_length_b 4.48466600
_cell_length_c 10.36098100
_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_Pr(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48466600
_cell_length_b 4.48466600
_cell_length_c 10.36098100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.373032965536241e-16,
2.242333,
2.5748591932150005
],
[
2.242333,
0,
7.786121806785
],
[
0,
0,
5.1804905
],
[
2.242333,
2.242333,
5.1804905
],
[
-1.373032965536241e-16,
2.242333,
9.031304503365002
],
[
2.242333,
0,
1.329... | [
[
4.484666,
0,
2.746065931072482e-16
],
[
-2.746065931072482e-16,
4.484666,
2.746065931072482e-16
],
[
0,
0,
10.360981
]
] | [
59,
59,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.749135 | 0 | 0 | 129 | 129 | [
"Al",
"Au",
"Pr"
] |
mp-1224246 | mp-1224246 | In2CuAgTe4 | # generated using pymatgen
data_In2CuAgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45231900
_cell_length_b 6.45231900
_cell_length_c 7.83331684
_cell_angle_alpha 65.67883009
_cell_angle_beta 65.67883009
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_In2CuAgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45231900
_cell_length_b 6.45231900
_cell_length_c 12.73493400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.5691395516687983,
4.3167811764880275,
1.2592641437450278
],
[
2.3393207511760177,
2.877854117658685,
-2.657394276254978
],
[
0,
0,
0
],
[
4.109501950683239,
1.4389270588293432,
1.2592637313759374
],
[
1.682259289156375,
2.0140086471610776,
... | [
[
5.879683150190458,
0,
-2.657394688624068
],
[
-1.2010416478384218,
5.75570823531737,
-2.657393863885888
],
[
0,
0,
7.83331642763092
]
] | [
49,
49,
29,
47,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.484052 | 0.0195 | 0.005254 | 82 | 82 | [
"Ag",
"Cu",
"In",
"Te"
] |
mp-1211650 | mp-1211650 | K3DyF6 | # generated using pymatgen
data_K3DyF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65580663
_cell_length_b 6.65580663
_cell_length_c 6.65580663
_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_K3DyF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41273200
_cell_length_b 9.41273200
_cell_length_c 9.41273200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.842731749504595,
2.7172216783555436,
6.655806629999999
],
[
1.9213658747522973,
1.3586108391777714,
3.3279033149999995
],
[
5.764097624256892,
4.075832517533317,
9.983709945
],
[
0,
0,
0
],
[
5.90668602855401,
4.176657745130377,
6.65580... | [
[
5.764097624256894,
0,
3.327903315000001
],
[
1.9213658747522966,
5.43444335671109,
3.3279033150000004
],
[
0,
0,
6.655806629999999
]
] | [
19,
19,
19,
66,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.536868 | 5.9154 | 0.069076 | 225 | 225 | [
"Dy",
"F",
"K"
] |
mp-1409 | mp-1409 | TiNi3 | # generated using pymatgen
data_TiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09583340
_cell_length_b 5.09583340
_cell_length_c 8.31156100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999216
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09583340
_cell_length_b 5.09583340
_cell_length_c 8.31156100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6688811075254696e-15,
2.942080669021759,
2.0778902500000007
],
[
2.5479170019320936,
1.4710403345108791,
6.233670750000001
],
[
0,
0,
4.1557805
],
[
0,
0,
0
],
[
2.5479170019320936,
2.0107516687313e-17,
7.217661441212449e-16
],
[
... | [
[
5.095834003864187,
0,
1.4435322882424899e-15
],
[
-2.5479170019320962,
4.4131210035326385,
3.120298031149087e-16
],
[
0,
0,
8.311561
]
] | [
22,
22,
22,
22,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.482795 | 0 | 0 | 194 | 194 | [
"Ti",
"Ni"
] |
mp-1208640 | mp-1208640 | SmGa3(BO3)4 | # generated using pymatgen
data_SmGa3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07784260
_cell_length_b 6.07784260
_cell_length_c 6.07784284
_cell_angle_alpha 103.89391753
_cell_angle_beta 103.89391753
_cell_angle_gamma 103.89391032
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_SmGa3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57187834
_cell_length_b 9.57187834
_cell_length_c 7.58939877
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.017788756954082,
2.7988419750023055,
1.5794795221476874
],
[
-1.4759370968821026,
5.317598235882181,
1.5794795221476878
],
[
2.8567193836380875,
0.28008571412243055,
4.970986311930665
],
[
4.672583984106261,
2.7988419750023055,
-1.81202726763529
],
... | [
[
5.90001695058311,
0,
-1.4594418978523125
],
[
-1.8644394366749457,
5.597683950004611,
-1.4594418978523123
],
[
0,
0,
6.07784284
]
] | [
62,
31,
31,
31,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.779463 | 4.3812 | 0.01053 | 155 | 155 | [
"B",
"Ga",
"O",
"Sm"
] |
mp-752950 | mp-752950 | Li4(FeO2)5 | # generated using pymatgen
data_Li4(FeO2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16540700
_cell_length_b 5.17194203
_cell_length_c 7.90698121
_cell_angle_alpha 70.95280309
_cell_angle_beta 71.37796607
_cell_angle_gamma 79.36971147
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4(FeO2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16540700
_cell_length_b 5.17194203
_cell_length_c 7.90698121
_cell_angle_alpha 70.95280309
_cell_angle_beta 71.37796607
_cell_angle_gamma 79.36971147
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.3029531474603788,
2.4438769440401034,
5.765070682038691
],
[
2.486744347394803,
0.08236594792211892,
4.7543548258213555
],
[
3.214262834869594,
2.4621361249757823,
8.005396831756158
],
[
4.058155765854407,
2.4608750242124917,
5.3401119481069275
],
... | [
[
4.894975626215452,
0,
1.6494372053538904
],
[
0.4380363480089506,
4.869114916181066,
1.687847283532062
],
[
0,
0,
7.90698121
]
] | [
3,
3,
3,
3,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.810299 | 0.3373 | 0.053326 | 1 | 1 | [
"Fe",
"Li",
"O"
] |
mp-1209263 | mp-1209263 | RbAsO4 | # generated using pymatgen
data_RbAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63127652
_cell_length_b 6.63127652
_cell_length_c 6.63127652
_cell_angle_alpha 110.06388503
_cell_angle_beta 110.06388503
_cell_angle_gamma 108.29228535
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60103000
_cell_length_b 7.60103000
_cell_length_c 7.76814000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.637762426249578,
2.7164293106013098,
7.987040854936956e-11
],
[
2.3188812131247882,
1.3582146553006549,
3.3156382600399357
],
[
0,
0,
0
],
[
0.727814763196017,
4.0746439659019655,
-1.040661531675818
],
[
1.5324264294657088,
0.10789113935846... | [
[
6.22882887617835,
0,
-2.274976728204377
],
[
-3.182132899857544,
5.43285862120262,
-2.0813230634315047
],
[
0,
0,
6.63127652
]
] | [
37,
37,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.330692 | 0.7899 | 0.035265 | 122 | 122 | [
"As",
"O",
"Rb"
] |
mp-10782 | mp-10782 | RbTbSe2 | # generated using pymatgen
data_RbTbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36921795
_cell_length_b 8.36921795
_cell_length_c 8.36921791
_cell_angle_alpha 29.51012866
_cell_angle_beta 29.51012866
_cell_angle_gamma 29.51012078
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbTbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26306855
_cell_length_b 4.26306855
_cell_length_c 23.99735433
_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
],
[
3.020377176158443,
1.824497065218802,
5.270359004899786
],
[
1.401521458035393,
0.8466067771969589,
3.0477779701035685
],
[
4.639232894281493,
2.8023873532406456,
7.492940039696003
]
] | [
[
4.122487722903417,
0,
1.085750049899786
],
[
1.9182666294134687,
3.6489941304376043,
1.085750049899786
],
[
0,
0,
8.36921791
]
] | [
37,
65,
34,
34
] | [
1,
1,
1
] | -1.967264 | 2.01 | 0 | 166 | 166 | [
"Rb",
"Tb",
"Se"
] |
mp-1185620 | mp-1185620 | MgVRu2 | # generated using pymatgen
data_MgVRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30586028
_cell_length_b 4.30586028
_cell_length_c 4.30586028
_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_MgVRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08940601
_cell_length_b 6.08940601
_cell_length_c 6.08940601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4859895917509185,
1.7578600982862493,
4.305860280000001
],
[
0,
0,
0
],
[
3.728984387626377,
2.636790147429375,
6.458790420000001
],
[
1.24299479587546,
0.878930049143124,
2.1529301400000014
]
] | [
[
3.728984387626376,
0,
2.1529301400000005
],
[
1.2429947958754588,
3.515720196572501,
2.1529301400000005
],
[
0,
0,
4.30586028
]
] | [
12,
23,
44,
44
] | [
1,
1,
1
] | -0.180597 | 0 | 0 | 225 | 225 | [
"Mg",
"Ru",
"V"
] |
mp-556866 | mp-556866 | Ag2HgSI2 | # generated using pymatgen
data_Ag2HgSI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03896365
_cell_length_b 8.03896365
_cell_length_c 7.31767900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 122.91307356
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ag2HgSI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68244000
_cell_length_b 14.12373399
_cell_length_c 7.31767900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.636208084022002,
3.3352299405464825,
3.6258234432342547
],
[
5.636208084022003,
5.5170637328367205,
-0.4019614517685365
],
[
1.977368584022,
1.2316133152434958,
4.770061114864224
],
[
1.977368584022001,
3.413447107533732,
0.7422762198614331
],
[
... | [
[
7.317679,
0,
4.480786082268902e-16
],
[
2.583777370544663e-15,
6.748677048080214,
-3.6708639869043123
],
[
0,
0,
8.03896365
]
] | [
47,
47,
47,
47,
80,
80,
16,
16,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.446222 | 1.2278 | 0 | 36 | 36 | [
"Ag",
"Hg",
"I",
"S"
] |
mp-1025522 | mp-1025522 | ThTe3 | # generated using pymatgen
data_ThTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43831500
_cell_length_b 6.26531200
_cell_length_c 10.82628762
_cell_angle_alpha 82.30663267
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26531200
_cell_length_b 4.43831500
_cell_length_c 10.82628762
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.69336733
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3287362500000004,
1.7684483105757833,
1.4306266793823867
],
[
1.1095787499999994,
4.440467758911984,
8.556914435766151
],
[
3.3287362500000004,
2.79190119980587,
6.939481772264511
],
[
1.1095787499999994,
3.4170148696818985,
3.0480593428840246
],
[... | [
[
4.438315,
0,
2.7176841291788424e-16
],
[
-3.8018645953363807e-16,
6.208916069487769,
-0.8387465048514656
],
[
0,
0,
10.82628762
]
] | [
90,
90,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.28971 | 1.0879 | 0 | 11 | 11 | [
"Te",
"Th"
] |
mp-1105778 | mp-1105778 | Sc7P3 | # generated using pymatgen
data_Sc7P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97976286
_cell_length_b 8.97976286
_cell_length_c 5.71409900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000630
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc7P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97976286
_cell_length_b 8.97976286
_cell_length_c 5.71409900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3386737624130016,
5.184468175354475,
5.700620695311083e-7
],
[
0.48162426241300166,
2.5922340876772383,
4.489881715031033
],
[
4.337881112246003,
6.823356332606654,
2.838638486756141
],
[
4.337881112246001,
1.9066996375523788,
0.000004699534011950932
... | [
[
5.714099,
0,
3.498876525180546e-16
],
[
2.977363886511758e-15,
7.776702263031711,
-4.489880574906895
],
[
0,
0,
8.97976286
]
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.953738 | 0 | 0.011598 | 186 | 186 | [
"P",
"Sc"
] |
mp-10846 | mp-10846 | NiAsSe | # generated using pymatgen
data_NiAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87065300
_cell_length_b 5.87065300
_cell_length_c 5.87065300
_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_NiAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87065300
_cell_length_b 5.87065300
_cell_length_c 5.87065300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.019296836411,
0.019296836411,
0.019296836411000003
],
[
2.9160296635889997,
5.851356163588999,
2.9546233364110006
],
[
2.954623336411,
2.916029663589,
5.851356163589
],
[
5.851356163588999,
2.954623336411,
2.9160296635890006
],
[
3.660358016152... | [
[
5.870653,
0,
3.5947382026774033e-16
],
[
-3.5947382026774033e-16,
5.870653,
3.5947382026774033e-16
],
[
0,
0,
5.870653
]
] | [
28,
28,
28,
28,
33,
33,
33,
33,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.447393 | 0 | 0 | 198 | 198 | [
"Ni",
"As",
"Se"
] |
mp-4006 | mp-4006 | ErPO4 | # generated using pymatgen
data_ErPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73965420
_cell_length_b 5.73965420
_cell_length_c 5.73965420
_cell_angle_alpha 105.95687417
_cell_angle_beta 105.95687417
_cell_angle_gamma 116.75475217
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91187000
_cell_length_b 6.91187000
_cell_length_c 6.01885600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
1.189971664077894,
2.269542869602732,
4.1617443518476165
],
[
-0.9742919874978728,
3.4043143044040987,
1.2919172519645403
],
[
3.354235315653659,
1.1347714348013662,
1.2919172517306918
],
[
0,
0,
0
],
[
-2.20357807440847,
4.477599283782188,
... | [
[
5.518498967229425,
0,
-1.5779098483862328
],
[
-3.1385556390736378,
4.539085739205465,
-1.5779098479185347
],
[
0,
0,
5.7396542
]
] | [
68,
68,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.512729 | 5.9256 | 0 | 141 | 141 | [
"Er",
"P",
"O"
] |
mp-974437 | mp-974437 | Re2C | # generated using pymatgen
data_Re2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86602572
_cell_length_b 2.86602572
_cell_length_c 9.91511300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999352
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_Re2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86602572
_cell_length_b 2.86602572
_cell_length_c 9.91511300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
1.4330130003566792,
0.8273503334615381,
3.8828970623820007
],
[
-4.391311758930912e-16,
1.6547006669230764,
8.840453562382
],
[
-4.391311758930912e-16,
1.6547006669230764,
6.032215937618
],
[
1.4330130003566792,
0.8273503334615381,
1.0746594376180003
]... | [
[
2.8660260007133584,
0,
8.1187908943560045e-16
],
[
-1.43301300035668,
2.4820510003846143,
1.7549346121359943e-16
],
[
0,
0,
9.915113
]
] | [
75,
75,
75,
75,
6,
6
] | [
1,
1,
1
] | -0.029743 | 0 | 0 | 194 | 194 | [
"C",
"Re"
] |
mp-18849 | mp-18849 | Fe2P2O7 | # generated using pymatgen
data_Fe2P2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57663600
_cell_length_b 5.29908771
_cell_length_c 5.62399536
_cell_angle_alpha 103.49983328
_cell_angle_beta 98.60712935
_cell_angle_gamma 99.22004029
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe2P2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57663600
_cell_length_b 5.29908771
_cell_length_c 5.62399536
_cell_angle_alpha 103.49983328
_cell_angle_beta 98.60712935
_cell_angle_gamma 99.22004029
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1643675387144974,
0.8874551487674759,
3.916269771161685
],
[
1.314759136758548,
4.157942356363319,
-0.21423877794327034
],
[
0.11231272225552426,
1.4490886174486155,
1.2049826339608478
],
[
3.366813953217521,
3.596308887682179,
2.4970483592575663
],
... | [
[
4.525092857251911,
0,
-0.6849319015374697
],
[
-1.0459661817788657,
5.045397505130794,
-1.237032465244116
],
[
0,
0,
5.62399536
]
] | [
26,
26,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.372883 | 3.7487 | 0.000108 | 2 | 2 | [
"Fe",
"P",
"O"
] |
mp-1209229 | mp-1209229 | RbHoBeF6 | # generated using pymatgen
data_RbHoBeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87658300
_cell_length_b 6.54384500
_cell_length_c 7.19372468
_cell_angle_alpha 66.48037924
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbHoBeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54384500
_cell_length_b 5.87658300
_cell_length_c 7.19372468
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.51962076
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.40743725,
5.541915403416216,
3.2728977723348662
],
[
1.4691457499999994,
0.45828966274860256,
1.3094199022377848
],
[
4.40743725,
3.6583850308913517,
-0.2881009741146692
],
[
1.4691457499999998,
2.341820035273467,
4.870418648687321
],
[
4.40743... | [
[
5.876583,
0,
3.5983692804368753e-16
],
[
-3.674065964253239e-16,
6.000205066164819,
-2.61140700542735
],
[
0,
0,
7.19372468
]
] | [
37,
37,
67,
67,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.89752 | 7.4915 | 0 | 11 | 11 | [
"Be",
"F",
"Ho",
"Rb"
] |
mp-30457 | mp-30457 | LuNiBi | # generated using pymatgen
data_LuNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52680003
_cell_length_b 4.52680003
_cell_length_c 4.52680003
_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_LuNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40186200
_cell_length_b 6.40186200
_cell_length_c 6.40186200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6135492158881055,
1.8480583735192653,
4.52680003
],
[
3.9203238238321587,
2.772087560278897,
6.790200045
],
[
0,
0,
0
]
] | [
[
3.9203238238321596,
0,
2.2634000149999998
],
[
1.3067746079440525,
3.6961167470385288,
2.2634000149999998
],
[
0,
0,
4.52680003
]
] | [
71,
28,
83
] | [
1,
1,
1
] | -0.635653 | 0.1726 | 0 | 216 | 216 | [
"Lu",
"Ni",
"Bi"
] |
mp-1212705 | mp-1212705 | GdAlRh | # generated using pymatgen
data_GdAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22452400
_cell_length_b 6.99186000
_cell_length_c 7.96124200
_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_GdAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22452400
_cell_length_b 6.99186000
_cell_length_c 7.96124200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0561309999999997,
3.7680182319,
1.4382063285420004
],
[
3.168393,
3.2238417681000002,
6.5230356714580005
],
[
3.1683929999999996,
6.719771768099999,
5.418827328542001
],
[
1.056131,
0.2720882319,
2.5424146714580003
],
[
1.0561309999999997,
... | [
[
4.224524,
0,
2.5867748972605864e-16
],
[
-4.2812794845432063e-16,
6.99186,
4.2812794845432063e-16
],
[
0,
0,
7.961242
]
] | [
64,
64,
64,
64,
13,
13,
13,
13,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.893999 | 0 | 0 | 62 | 62 | [
"Al",
"Gd",
"Rh"
] |
mp-1072645 | mp-1072645 | Si2Os | # generated using pymatgen
data_Si2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60547645
_cell_length_b 4.60547645
_cell_length_c 7.51558837
_cell_angle_alpha 62.70531382
_cell_angle_beta 62.70531382
_cell_angle_gamma 38.07196774
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Si2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70724200
_cell_length_b 3.00426200
_cell_length_c 7.51558837
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.01870247
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5858642364010052,
1.3631455926430305,
6.578693826065226
],
[
2.705180176194664,
2.9654412814953317,
1.6531635298125966
],
[
3.544012851994795,
3.26855923453062,
4.740525838647102
],
[
0.7470315606008748,
1.060027639607744,
3.4913315172307224
],
[
... | [
[
2.9295703612242656,
0,
0.6657384291312062
],
[
1.3614740513714039,
4.328586874138363,
0.787488039264101
],
[
0,
0,
6.7786308874825165
]
] | [
14,
14,
14,
14,
76,
76
] | [
1,
1,
1
] | -0.371374 | 0 | 0.03093 | 12 | 12 | [
"Os",
"Si"
] |
mp-1094101 | mp-1094101 | Nd3PbN | # generated using pymatgen
data_Nd3PbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04439000
_cell_length_b 5.04439000
_cell_length_c 5.04439000
_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_Nd3PbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04439000
_cell_length_b 5.04439000
_cell_length_c 5.04439000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.522195,
2.522195,
3.0887980335754583e-16
],
[
2.522195,
0,
2.522195
],
[
-1.5443990167877291e-16,
2.522195,
2.522195
],
[
0,
0,
0
],
[
2.522195,
2.522195,
2.5221950000000004
]
] | [
[
5.04439,
0,
3.0887980335754583e-16
],
[
-3.0887980335754583e-16,
5.04439,
3.0887980335754583e-16
],
[
0,
0,
5.04439
]
] | [
60,
60,
60,
82,
7
] | [
1,
1,
1
] | -0.939366 | 0 | 0 | 221 | 221 | [
"N",
"Nd",
"Pb"
] |
mp-5854 | mp-5854 | LiGaO2 | # generated using pymatgen
data_LiGaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09411200
_cell_length_b 5.46650000
_cell_length_c 6.45705100
_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_LiGaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09411200
_cell_length_b 5.46650000
_cell_length_c 6.45705100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0007437403519998051,
3.1833452104999997,
5.653935910722
],
[
2.5477997403519996,
5.0164047895,
2.4254104107220007
],
[
0.0007437403519999725,
0.45009521049999995,
4.031640589278
],
[
2.547799740352,
2.2831547895,
0.8031150892780003
],
[
0.02321... | [
[
5.094112,
0,
3.119243977649061e-16
],
[
-3.347265863769503e-16,
5.4665,
3.347265863769503e-16
],
[
0,
0,
6.457051
]
] | [
3,
3,
3,
3,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.378875 | 3.2018 | 0 | 33 | 33 | [
"Ga",
"Li",
"O"
] |
mp-1186121 | mp-1186121 | NaCd2In | # generated using pymatgen
data_NaCd2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20873523
_cell_length_b 5.20873523
_cell_length_c 5.20873523
_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_NaCd2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36626401
_cell_length_b 7.36626401
_cell_length_c 7.36626401
_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
],
[
1.5036323435889938,
1.0632286265631983,
2.6043676149999992
],
[
4.510897030766981,
3.1896858796895953,
7.813102844999999
],
[
3.0072646871779867,
2.1264572531263974,
5.2087352299999985
]
] | [
[
4.510897030766982,
0,
2.6043676149999997
],
[
1.503632343588993,
4.252914506252793,
2.6043676149999992
],
[
0,
0,
5.208735229999999
]
] | [
11,
48,
48,
49
] | [
1,
1,
1
] | -0.071255 | 0 | 0.016103 | 225 | 225 | [
"Cd",
"In",
"Na"
] |
mp-3637 | mp-3637 | YOF | # generated using pymatgen
data_YOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76075038
_cell_length_b 6.76075038
_cell_length_c 6.76075098
_cell_angle_alpha 32.95981152
_cell_angle_beta 32.95981152
_cell_angle_gamma 32.95980611
_symmetry_Int_Tables_number 1
_chemical_formula_structural YOF... | # generated using pymatgen
data_YOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83576639
_cell_length_b 3.83576639
_cell_length_c 19.16325706
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
3.968856852410434,
2.4252223327803386,
6.866341824631963
],
[
1.3874782678859823,
0.8478368977910632,
2.070663680641244
],
[
3.329792509207868,
2.034713635980865,
2.2658175154930147
],
[
2.0265426110885474,
1.238345594590537,
6.671187989780192
],
[
... | [
[
3.6781905689994363,
0,
1.0881272626366016
],
[
1.6781445512969797,
3.273059230571402,
1.0881272626366016
],
[
0,
0,
6.76075098
]
] | [
39,
39,
8,
8,
9,
9
] | [
1,
1,
1
] | -4.229091 | 4.9304 | 0 | 166 | 166 | [
"Y",
"O",
"F"
] |
mp-1219460 | mp-1219460 | SbPb | # generated using pymatgen
data_SbPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39016170
_cell_length_b 3.39016170
_cell_length_c 5.45347500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.48694287
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SbPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15164200
_cell_length_b 5.36065800
_cell_length_c 5.45347500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb... | [
[
1.2710404984371402,
1.641185202310565,
2.7267375
],
[
0,
0,
0
]
] | [
[
3.3901617,
0,
2.0758753372484748e-16
],
[
-0.8480807031257195,
3.2823704046211293,
2.0758753372484748e-16
],
[
0,
0,
5.453475
]
] | [
51,
82
] | [
1,
1,
1
] | 0.009415 | 0 | 0.024368 | 65 | 65 | [
"Pb",
"Sb"
] |
mp-1078674 | mp-1078674 | PrHgPd | # generated using pymatgen
data_PrHgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87096333
_cell_length_b 7.87096333
_cell_length_c 3.98108400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999435
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrHgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87096333
_cell_length_b 7.87096333
_cell_length_c 3.98108400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9905420000000016,
4.099408970433931,
-2.366795142096562
],
[
1.9905420000000011,
2.7170456136839856,
1.5686866592198094
],
[
1.990542,
1.412461092167838e-16,
4.73358947569867
],
[
3.981084000000001,
1.7969128587376606,
6.833515089167137
],
[
3.... | [
[
3.981084,
0,
2.4377108888683706e-16
],
[
2.6097264658410975e-15,
6.816454584117917,
-3.9354823371780827
],
[
0,
0,
7.87096333
]
] | [
59,
59,
59,
80,
80,
80,
46,
46,
46
] | [
1,
1,
1
] | -0.680215 | 0 | 0 | 189 | 189 | [
"Hg",
"Pd",
"Pr"
] |
mp-559606 | mp-559606 | ScCr2Ag(H2O5)2 | # generated using pymatgen
data_ScCr2Ag(H2O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71643611
_cell_length_b 6.18258299
_cell_length_c 7.31323293
_cell_angle_alpha 110.03740118
_cell_angle_beta 91.54362016
_cell_angle_gamma 116.02018703
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_ScCr2Ag(H2O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71643611
_cell_length_b 6.18258299
_cell_length_c 7.75502449
_cell_angle_alpha 98.67057117
_cell_angle_beta 111.22219982
_cell_angle_gamma 116.02018703
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
0,
0,
0
],
[
2.986556443065088,
1.1959227876459348,
1.719188169870613
],
[
-0.04248816169966317,
3.909207805611677,
3.3216955246057216
],
[
0,
0,
3.656616465
],
[
-0.018775766499386358,
2.4665234256100423,
5.946445209885201
],
[
2... | [
[
5.714361651703836,
0,
-0.15398932835926582
],
[
-2.770293370338411,
5.105130593257612,
-2.118359907164399
],
[
0,
0,
7.31323293
]
] | [
21,
24,
24,
47,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.735784 | 1.7681 | 0 | 2 | 2 | [
"Ag",
"Cr",
"H",
"O",
"Sc"
] |
mp-1176571 | mp-1176571 | LiTiV2O6 | # generated using pymatgen
data_LiTiV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97927559
_cell_length_b 6.57662375
_cell_length_c 6.00033761
_cell_angle_alpha 101.84417987
_cell_angle_beta 89.13678987
_cell_angle_gamma 103.16624040
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiTiV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97927559
_cell_length_b 6.00033761
_cell_length_c 6.57283231
_cell_angle_alpha 101.45162525
_cell_angle_beta 103.02420292
_cell_angle_gamma 90.86321013
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.638795951715312,
4.904907539857831,
0.7606569436403103
],
[
0.7876660314400121,
3.7376601837830923,
3.5601004659911815
],
[
0.042117008059705266,
0.1533717198076601,
6.35418629352558
],
[
1.7779549660782812,
1.9637578600714547,
1.3525848642277847
],
... | [
[
2.9026335880527534,
0,
-0.6714173774023499
],
[
-0.3683494041913005,
5.869339857168127,
-1.1913101155744714
],
[
0,
0,
6.5728323096514005
]
] | [
3,
22,
23,
23,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.734459 | 1.0624 | 0.078478 | 1 | 1 | [
"Li",
"O",
"Ti",
"V"
] |
mp-1187240 | mp-1187240 | Sr2InHg | # generated using pymatgen
data_Sr2InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73154735
_cell_length_b 5.73154735
_cell_length_c 5.73154735
_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_Sr2InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10563200
_cell_length_b 8.10563200
_cell_length_c 8.10563200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.963665608093378,
3.5098416110252764,
8.597321025
],
[
1.6545552026977925,
1.1699472036750918,
2.8657736749999994
],
[
0,
0,
0
],
[
3.3091104053955855,
2.339894407350184,
5.731547349999999
]
] | [
[
4.963665608093379,
0,
2.8657736749999994
],
[
1.654555202697792,
4.679788814700369,
2.8657736749999994
],
[
0,
0,
5.73154735
]
] | [
38,
38,
49,
80
] | [
1,
1,
1
] | -0.484215 | 0 | 0 | 225 | 225 | [
"Hg",
"In",
"Sr"
] |
mp-22229 | mp-22229 | TbInCu4 | # generated using pymatgen
data_TbInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11615939
_cell_length_b 5.11615939
_cell_length_c 5.11615939
_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_TbInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23534200
_cell_length_b 7.23534200
_cell_length_c 7.23534200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.430724001550297,
3.1329949870622116,
7.674239085000001
],
[
4.427522065005177,
1.567629549053099,
5.116159390000002
],
[
2.953818954849532,
3.651760474346622,
5.116159390000001
],
[
2.21696739977171,
1.5676295490530985,
6.3... | [
[
4.430724001550297,
0,
2.5580796950000004
],
[
1.4769080005167659,
4.177326649416281,
2.5580796950000004
],
[
0,
0,
5.11615939
]
] | [
65,
49,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.270777 | 0 | 0 | 216 | 216 | [
"Tb",
"In",
"Cu"
] |
mp-28330 | mp-28330 | TeAuCl7 | # generated using pymatgen
data_TeAuCl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97620100
_cell_length_b 8.37405196
_cell_length_c 9.53004030
_cell_angle_alpha 101.29099742
_cell_angle_beta 95.17387772
_cell_angle_gamma 90.30667635
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TeAuCl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97620100
_cell_length_b 8.37405196
_cell_length_c 9.53004030
_cell_angle_alpha 101.29099742
_cell_angle_beta 95.17387772
_cell_angle_gamma 90.30667635
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3492898602844345,
1.8680261563132705,
6.720595067081436
],
[
5.400948517187112,
6.341670450920085,
0.4505902630542237
],
[
0.4300091198492016,
6.573610799467643,
3.972090163390036
],
[
7.320229257622346,
1.6360858077657139,
3.199095166745624
],
[
... | [
[
7.943702896642973,
0,
-0.719282060298345
],
[
-0.19346451917142654,
8.209696607233356,
-1.6395729095659948
],
[
0,
0,
9.5300403
]
] | [
52,
52,
79,
79,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.940193 | 1.5772 | 0 | 2 | 2 | [
"Au",
"Cl",
"Te"
] |
mp-761267 | mp-761267 | Li2VOF4 | # generated using pymatgen
data_Li2VOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63739204
_cell_length_b 10.29999000
_cell_length_c 5.35392997
_cell_angle_alpha 89.99989189
_cell_angle_beta 70.12419293
_cell_angle_gamma 90.00035126
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2VOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63739204
_cell_length_b 10.07001212
_cell_length_c 10.29999000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8195411721271366,
3.690900948552588,
9.491972225136475
],
[
1.8190512634072433,
3.219387758244307,
2.558367162721403
],
[
3.6353158770635843,
1.8153562444721076,
7.708449768670118
],
[
3.635113201695254,
1.344235784618023,
4.342071146344365
],
[
... | [
[
3.637392039931645,
0,
0.000022299553978404146
],
[
1.8171496149440383,
5.035005823019213,
0.00003240175302423241
],
[
0,
0,
10.29999
]
] | [
3,
3,
3,
3,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.024459 | 1.5993 | 0.008783 | 36 | 36 | [
"F",
"Li",
"O",
"V"
] |
mp-754690 | mp-754690 | Mn6O5F7 | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77330800
_cell_length_b 5.68499935
_cell_length_c 7.92004914
_cell_angle_alpha 86.32964348
_cell_angle_beta 89.59201262
_cell_angle_gamma 88.92513452
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77330800
_cell_length_b 5.68499935
_cell_length_c 7.92004914
_cell_angle_alpha 86.32964348
_cell_angle_beta 89.59201262
_cell_angle_gamma 88.92513452
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2182052317653094,
2.8939767628443342,
8.053256690854884
],
[
2.612283424325385,
0.9257614905515225,
2.8021670627881385
],
[
2.5638569196309153,
4.6459891050040545,
5.520325951182747
],
[
4.808256212835855,
3.816153306476164,
2.8843459696347784
],
[... | [
[
4.7731869859427265,
0,
0.0339891172434059
],
[
0.1040552090541092,
5.67238436660349,
0.36393092817381695
],
[
0,
0,
7.92004914
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.419776 | 0 | 0.064176 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-1225488 | mp-1225488 | ErThRe4 | # generated using pymatgen
data_ErThRe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39354476
_cell_length_b 5.39354476
_cell_length_c 9.15813000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000934
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErThRe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39354476
_cell_length_b 5.39354476
_cell_length_c 9.15813000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-8.69077402503621e-16,
3.113964665609281,
5.146905692520002
],
[
2.69677199928571,
1.5569823328046402,
4.011224307480002
],
[
2.69677199928571,
1.5569823328046402,
0.5559900723000025
],
[
-8.69077402503621e-16,
3.113964665609281,
8.6021399277
],
[
... | [
[
5.393543998571422,
0,
1.5278666660041106e-15
],
[
-2.696771999285711,
4.67094699841392,
3.3025936631959896e-16
],
[
0,
0,
9.15813
]
] | [
68,
68,
90,
90,
75,
75,
75,
75,
75,
75,
75,
75
] | [
1,
1,
1
] | -0.173234 | 0 | 0.0109 | 164 | 164 | [
"Er",
"Re",
"Th"
] |
mp-776107 | mp-776107 | Li2FeF5 | # generated using pymatgen
data_Li2FeF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27195800
_cell_length_b 5.71172921
_cell_length_c 7.01451469
_cell_angle_alpha 106.65678388
_cell_angle_beta 93.29301517
_cell_angle_gamma 114.36611512
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2FeF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27195800
_cell_length_b 5.71172921
_cell_length_c 7.01451469
_cell_angle_alpha 106.65678388
_cell_angle_beta 93.29301517
_cell_angle_gamma 114.36611512
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.1749004236584081,
4.883930918833555,
1.7212698135640476
],
[
0.19249702101637378,
1.6147884918834574,
1.00344194197648
],
[
2.6058885610360587,
3.254847026403195,
4.073260673483254
],
[
0.13824908840301725,
4.853892482241329,
-1.7709424444829847
],
... | [
[
5.263253083854566,
0,
-0.30283350055666436
],
[
-2.4545613892431746,
4.890660467637024,
-1.637198566178288
],
[
0,
0,
7.01451469
]
] | [
3,
3,
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.906938 | 3.8403 | 0.020576 | 2 | 2 | [
"F",
"Fe",
"Li"
] |
mp-1147752 | mp-1147752 | KLa(CuO2)2 | # generated using pymatgen
data_KLa(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94564600
_cell_length_b 3.94564600
_cell_length_c 7.34517100
_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_KLa(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94564600
_cell_length_b 3.94564600
_cell_length_c 7.34517100
_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,
0,
3.6725855
],
[
1.9728229999999998,
1.972823,
5.390231702837
],
[
1.9728229999999998,
1.972823,
1.954939297163
],
[
-1.2080056861171395e-16,
1.972823,
5.240280036872
],
[
1.972823,
0,
5.240280036872
],
... | [
[
3.945646,
0,
2.416011372234279e-16
],
[
-2.416011372234279e-16,
3.945646,
2.416011372234279e-16
],
[
0,
0,
7.345171
]
] | [
19,
57,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.989728 | 0 | 0.044816 | 123 | 123 | [
"Cu",
"K",
"La",
"O"
] |
mp-972557 | mp-972557 | SmAg3 | # generated using pymatgen
data_SmAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45460843
_cell_length_b 6.45460843
_cell_length_c 4.87407700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000444
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45460843
_cell_length_b 6.45460843
_cell_length_c 4.87407700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6555577500000007,
1.8632848739229735,
3.227304359390829
],
[
1.2185192500000013,
3.726569747845947,
2.8878165586441956e-7
],
[
3.6555577500000016,
4.732264715551754,
-1.7419209468095802
],
[
3.6555577500000003,
1.7151742225797102,
-0.000003094390869672... | [
[
4.874077,
0,
2.9845113984238667e-16
],
[
2.1401142436456627e-15,
5.58985462176892,
-3.2273037818275165
],
[
0,
0,
6.45460843
]
] | [
62,
62,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.203863 | 0 | 0.035965 | 194 | 194 | [
"Ag",
"Sm"
] |
mp-23201 | mp-23201 | BaBi3 | # generated using pymatgen
data_BaBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17696700
_cell_length_b 5.17696700
_cell_length_c 5.17696700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17696700
_cell_length_b 5.17696700
_cell_length_c 5.17696700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
0,
0,
0
],
[
-1.584989016460369e-16,
2.5884835,
2.5884835
],
[
2.5884835,
0,
2.5884835
],
[
2.5884835,
2.5884835,
3.169978032920738e-16
]
] | [
[
5.176967,
0,
3.169978032920738e-16
],
[
-3.169978032920738e-16,
5.176967,
3.169978032920738e-16
],
[
0,
0,
5.176967
]
] | [
56,
83,
83,
83
] | [
1,
1,
1
] | -0.460836 | 0 | 0.017993 | 221 | 221 | [
"Ba",
"Bi"
] |
mp-760418 | mp-760418 | Ba2SrI6 | # generated using pymatgen
data_Ba2SrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22998929
_cell_length_b 9.22998929
_cell_length_c 5.07947000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999493
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2SrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22998929
_cell_length_b 9.22998929
_cell_length_c 5.07947000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.539735000000002,
5.328937073447199,
-4.715480014779349e-7
],
[
2.5397350000000007,
2.6644685367235996,
4.614994409226001
],
[
0,
0,
0
],
[
5.07947,
3.1521714987255424e-16,
5.51234343376309
],
[
2.539735,
3.379735686852052e-16,
2.3161827... | [
[
5.07947,
0,
3.110278338432503e-16
],
[
3.0603302516926992e-15,
7.993405610170798,
-4.614995352322001
],
[
0,
0,
9.22998929
]
] | [
56,
56,
38,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -2.002756 | 2.9053 | 0.01844 | 189 | 189 | [
"Ba",
"I",
"Sr"
] |
mp-865640 | mp-865640 | TiGeRu2 | # generated using pymatgen
data_TiGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33881287
_cell_length_b 4.33881287
_cell_length_c 4.33881287
_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_TiGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13600801
_cell_length_b 6.13600801
_cell_length_c 6.13600801
_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
],
[
2.505014778457912,
1.7713129368201077,
4.33881287
],
[
3.7575221676868686,
2.6569694052301607,
6.508219304999999
],
[
1.2525073892289562,
0.8856564684100534,
2.169406435
]
] | [
[
3.7575221676868695,
0,
2.1694064349999995
],
[
1.2525073892289553,
3.5426258736402136,
2.169406435
],
[
0,
0,
4.338812869999999
]
] | [
22,
32,
44,
44
] | [
1,
1,
1
] | -0.698234 | 0.0942 | 0 | 225 | 225 | [
"Ti",
"Ge",
"Ru"
] |
mp-13916 | mp-13916 | LiCaSi2 | # generated using pymatgen
data_LiCaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80493900
_cell_length_b 7.93583700
_cell_length_c 10.65881700
_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_LiCaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80493900
_cell_length_b 7.93583700
_cell_length_c 10.65881700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9512347499999996,
7.924210998795,
4.137454312524001
],
[
2.85370425,
0.011626001205,
6.521362687476001
],
[
0.9512347499999998,
3.9562924987950003,
1.1919541874760005
],
[
2.8537042499999994,
3.9795445012050004,
9.466862812524
],
[
0.9512347499... | [
[
3.804939,
0,
2.3298531836504655e-16
],
[
-4.859298690302568e-16,
7.935837,
4.859298690302568e-16
],
[
0,
0,
10.658817
]
] | [
3,
3,
3,
3,
20,
20,
20,
20,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.373562 | 0 | 0 | 62 | 62 | [
"Li",
"Ca",
"Si"
] |
mp-1224415 | mp-1224415 | Ge3(SbTe3)2 | # generated using pymatgen
data_Ge3(SbTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43384943
_cell_length_b 7.43384943
_cell_length_c 8.57204069
_cell_angle_alpha 73.67202185
_cell_angle_beta 73.67202185
_cell_angle_gamma 48.41299456
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ge3(SbTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.56043600
_cell_length_b 6.09615000
_cell_length_c 8.57204069
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.95305038
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.048075000519258,
2.2105345022170986,
2.1274875064396337
],
[
0,
0,
4.286020345
],
[
-1.3644699533367293e-15,
4.239550706490743,
4.354635257054835
],
[
-2.2291811324034946e-15,
4.2945699333210205,
0.005998999536492094
],
[
3.048075000519258,
... | [
[
6.096150001038517,
0,
3.7328152929469765e-16
],
[
-3.0480750005192596,
6.45008520870784,
-2.089917926505532
],
[
0,
0,
8.57204069
]
] | [
32,
32,
32,
51,
51,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.264984 | 0 | 0.074592 | 12 | 12 | [
"Ge",
"Sb",
"Te"
] |
mp-1188818 | mp-1188818 | NaAu(IO3)4 | # generated using pymatgen
data_NaAu(IO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71472409
_cell_length_b 7.19006014
_cell_length_c 8.29263574
_cell_angle_alpha 105.80137481
_cell_angle_beta 95.51586875
_cell_angle_gamma 110.34437832
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_NaAu(IO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71472409
_cell_length_b 7.19006014
_cell_length_c 8.29263574
_cell_angle_alpha 105.80137481
_cell_angle_beta 95.51586875
_cell_angle_gamma 110.34437832
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.5728526429588947,
0.6980862188829655,
0.8759233753671261
],
[
4.939102563435756,
0.7717121265635425,
4.575519694476759
],
[
0.5773582110645908,
2.9521383824081178,
-0.8735607153514002
],
[
-2.114128655446163,
5.245318839979622,
5.610972555839048
],
... | [
[
5.688262714808571,
0,
-0.5493074841516016
],
[
-2.700408511440023,
6.3695741569839095,
-1.957877357456752
],
[
0,
0,
8.29263574
]
] | [
11,
79,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.891072 | 2.1056 | 0.005155 | 1 | 1 | [
"Au",
"I",
"Na",
"O"
] |
mp-638051 | mp-638051 | LuNiGe2 | # generated using pymatgen
data_LuNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18845036
_cell_length_b 9.18845036
_cell_length_c 9.18845036
_cell_angle_alpha 154.05650055
_cell_angle_beta 125.19480078
_cell_angle_gamma 61.60261512
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LuNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12507400
_cell_length_b 8.45778600
_cell_length_c 15.78480600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.326819094080746,
5.679328994862539,
-3.428409664292825
],
[
1.7963276416214533,
1.775717532306361,
-1.3901601752348198
],
[
2.6449228878578444,
1.5158122452296718,
2.29379581707587
],
[
0.478223847844355,
5.939234281939228,
2.0760847033964827
],
[
... | [
[
4.019805663055446,
0,
-0.9259578517158643
],
[
-0.8966589273532473,
7.455046527168899,
-3.8926119878117817
],
[
0,
0,
9.18845036
]
] | [
71,
71,
71,
71,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.657186 | 0 | 0 | 71 | 71 | [
"Ge",
"Lu",
"Ni"
] |
mp-1102944 | mp-1102944 | TbAlPt | # generated using pymatgen
data_TbAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44437500
_cell_length_b 6.92610300
_cell_length_c 7.76854300
_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_TbAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44437500
_cell_length_b 6.92610300
_cell_length_c 7.76854300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.11109375,
0.204971092182,
5.302473404451
],
[
1.1110937499999998,
3.6680225921820004,
6.350341095549001
],
[
3.3332812499999993,
6.721131907818,
2.4660695955490004
],
[
3.3332812499999998,
3.258080407818,
1.4182019044510004
],
[
1.11109375,
... | [
[
4.444375,
0,
2.721394808980259e-16
],
[
-4.2410149347574403e-16,
6.926103,
4.2410149347574403e-16
],
[
0,
0,
7.768543
]
] | [
65,
65,
65,
65,
13,
13,
13,
13,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.142632 | 0 | 0 | 62 | 62 | [
"Al",
"Pt",
"Tb"
] |
mp-1227729 | mp-1227729 | BaSiAu | # generated using pymatgen
data_BaSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38867968
_cell_length_b 4.38867968
_cell_length_c 5.01766000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999518
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38867968
_cell_length_b 4.38867968
_cell_length_c 5.01766000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5569029204451676e-16,
2.5338053331021877,
5.935567048835526e-16
],
[
2.194339999867035,
1.2669026665510936,
2.508830000000001
],
[
0,
0,
2.50883
]
] | [
[
4.3886799997340695,
0,
1.2432118623911547e-15
],
[
-2.1943399998670343,
3.800707999653281,
2.687291261297515e-16
],
[
0,
0,
5.01766
]
] | [
56,
14,
79
] | [
1,
1,
1
] | -0.555428 | 0 | 0 | 187 | 187 | [
"Au",
"Ba",
"Si"
] |
mp-1874 | mp-1874 | NbS2 | # generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35574935
_cell_length_b 3.35574935
_cell_length_c 14.85122500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998722
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35574935
_cell_length_b 3.35574935
_cell_length_c 14.85122500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.560102296097481e-16,
1.9374426658036952,
7.425612500000001
],
[
0,
0,
5.857575610825
],
[
0,
0,
8.993649389175
]
] | [
[
3.355749998228847,
0,
9.506066072873835e-16
],
[
-1.6778749991144244,
2.906163998705543,
2.0548038501091556e-16
],
[
0,
0,
14.851225
]
] | [
41,
16,
16
] | [
1,
1,
1
] | -1.341336 | 0 | 0.007837 | 187 | 187 | [
"Nb",
"S"
] |
mp-20394 | mp-20394 | EuPb | # generated using pymatgen
data_EuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14698500
_cell_length_b 4.14698500
_cell_length_c 3.67884100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | # generated using pymatgen
data_EuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14698500
_cell_length_b 4.14698500
_cell_length_c 3.67884100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | [
[
0,
0,
0
],
[
1.8394204999999997,
2.0734925,
2.0734925000000004
]
] | [
[
3.678841,
0,
2.252640427611024e-16
],
[
-2.539295953181043e-16,
4.146985,
2.539295953181043e-16
],
[
0,
0,
4.146985
]
] | [
63,
82
] | [
1,
1,
1
] | -0.526648 | 0 | 0 | 123 | 123 | [
"Eu",
"Pb"
] |
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