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-5707 | mp-5707 | CsAsF4 | # generated using pymatgen
data_CsAsF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90811700
_cell_length_b 6.76546800
_cell_length_c 8.76530569
_cell_angle_alpha 67.41655981
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsAsF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76546800
_cell_length_b 4.90811700
_cell_length_c 8.76530569
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.58344019
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4122750900269994,
1.9564540601660927,
1.0820392163009598
],
[
0.958216590027,
4.290246302435499,
5.085134098530839
],
[
0.9319434397259996,
5.281703843886534,
0.5065376401330567
],
[
3.386001939726,
0.9649965187150561,
5.660635674698741
],
[
0.... | [
[
4.908117,
0,
3.0053548869453546e-16
],
[
-3.8250008021463243e-16,
6.24670036260159,
-2.5981323751682024
],
[
0,
0,
8.76530569
]
] | [
55,
55,
33,
33,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.724278 | 4.6885 | 0 | 4 | 4 | [
"As",
"Cs",
"F"
] |
mp-36216 | mp-36216 | Ag2S | # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23634542
_cell_length_b 4.23634542
_cell_length_c 7.57733700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.67334380
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81887001
_cell_length_b 6.96885801
_cell_length_c 7.57733700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | [
[
1.3703738616039096,
1.9817801370803534,
7.577337
],
[
1.3703738616039096,
1.9817801370803534,
3.7886685000000004
],
[
-0.8071454729205058,
3.4875049767518136,
5.68300275
],
[
3.547893196128325,
0.47605529740889413,
1.894334250000001
],
[
2.633063... | [
[
4.23634542,
0,
2.594013429342775e-16
],
[
-1.495597696792181,
3.963560274160707,
2.594013429342775e-16
],
[
0,
0,
7.577337
]
] | [
47,
47,
47,
47,
16,
16
] | [
1,
1,
1
] | -0.215271 | 1.1307 | 0.007409 | 63 | 63 | [
"Ag",
"S"
] |
mp-862783 | mp-862783 | KTl3 | # generated using pymatgen
data_KTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91203585
_cell_length_b 7.91203585
_cell_length_c 5.36794500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999876
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91203585
_cell_length_b 7.91203585
_cell_length_c 5.36794500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
4.025958750000001,
2.284008042456559,
3.9560178755693087
],
[
1.3419862500000024,
4.568016084913116,
-9.886138174601148e-8
],
[
1.341986250000001,
0.9906793523833627,
1.715906929456685
],
[
1.3419862500000017,
4.870658570578822,
3.9560138635708793
],
... | [
[
5.367945,
0,
3.286918331124519e-16
],
[
2.6233445098339772e-15,
6.852024127369672,
-3.956018073292072
],
[
0,
0,
7.91203585
]
] | [
19,
19,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.07991 | 0 | 0.014512 | 194 | 194 | [
"K",
"Tl"
] |
mp-1183448 | mp-1183448 | Ca2CdGa | # generated using pymatgen
data_Ca2CdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31596373
_cell_length_b 5.31596373
_cell_length_c 5.31596373
_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_Ca2CdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51790800
_cell_length_b 7.51790800
_cell_length_c 7.51790800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5345865452588932,
1.0851165524702,
2.657981865
],
[
4.60375963577668,
3.2553496574106013,
7.973945594999999
],
[
3.0691730905177868,
2.170233104940401,
5.315963729999999
],
[
0,
0,
0
]
] | [
[
4.603759635776681,
0,
2.6579818649999996
],
[
1.5345865452588925,
4.340466209880802,
2.657981864999999
],
[
0,
0,
5.31596373
]
] | [
20,
20,
48,
31
] | [
1,
1,
1
] | -0.399897 | 0 | 0.015127 | 225 | 225 | [
"Ca",
"Cd",
"Ga"
] |
mp-755278 | mp-755278 | Li2VCrO4 | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28622195
_cell_length_b 5.75374000
_cell_length_c 5.28615352
_cell_angle_alpha 89.99896376
_cell_angle_beta 66.01585593
_cell_angle_gamma 90.00148374
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07049433
_cell_length_b 4.07049433
_cell_length_c 8.86594331
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.643171917570567,
0.000053127099920829614,
1.4385494795555576
],
[
4.211755904716949,
2.4148391997914675,
4.3154206466161185
],
[
1.5688206684865587,
2.4149551134640217,
0.012970108443386617
],
[
3.1373851844368206,
4.829654250901153,
2.8642198680572495... | [
[
5.286221948227502,
0,
0.00013689278725055143
],
[
-2.148735850529487,
4.829736356419212,
0.00009560431448472197
],
[
0,
0,
5.7537400000000005
]
] | [
3,
3,
3,
3,
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.415244 | 0.7605 | 0.035958 | 119 | 119 | [
"Cr",
"Li",
"O",
"V"
] |
mp-1019359 | mp-1019359 | ThSbSe | # generated using pymatgen
data_ThSbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29059300
_cell_length_b 4.29059300
_cell_length_c 8.79834300
_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_ThSbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29059300
_cell_length_b 4.29059300
_cell_length_c 8.79834300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.31361524597351e-16,
2.1452965,
6.272294732984999
],
[
2.1452965,
0,
2.5260482670149997
],
[
0,
0,
0
],
[
2.1452965,
2.1452965,
2.62723049194702e-16
],
[
-1.31361524597351e-16,
2.1452965,
3.2241175989779998
],
[
2.1452965,
0... | [
[
4.290593,
0,
2.62723049194702e-16
],
[
-2.62723049194702e-16,
4.290593,
2.62723049194702e-16
],
[
0,
0,
8.798343
]
] | [
90,
90,
51,
51,
34,
34
] | [
1,
1,
1
] | -1.480678 | 0 | 0 | 129 | 129 | [
"Th",
"Sb",
"Se"
] |
mp-559584 | mp-559584 | LiCaNiF6 | # generated using pymatgen
data_LiCaNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14801408
_cell_length_b 5.14801408
_cell_length_c 9.87019300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000108
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiCaNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14801408
_cell_length_b 5.14801408
_cell_length_c 9.87019300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5740069979814093,
1.4861036655264734,
7.402644750000001
],
[
1.0554468425302581e-16,
2.9722073310529473,
2.467548250000001
],
[
0,
0,
0
],
[
0,
0,
4.9350965
],
[
2.5740069979814093,
1.4861036655264734,
2.467548250000001
],
[
1.0... | [
[
5.148013995962818,
0,
1.4583136769881777e-15
],
[
-2.574006997981409,
4.458310996579421,
3.1522494825187533e-16
],
[
0,
0,
9.870193
]
] | [
3,
3,
20,
20,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.985715 | 0 | 0 | 163 | 163 | [
"Ca",
"F",
"Li",
"Ni"
] |
mp-1112455 | mp-1112455 | K2NdAgBr6 | # generated using pymatgen
data_K2NdAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10379727
_cell_length_b 8.10379727
_cell_length_c 8.10379727
_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_K2NdAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46050001
_cell_length_b 11.46050001
_cell_length_c 11.46050001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.3393647676463236,
1.6541806908716101,
4.051898634999999
],
[
7.01809430293898,
4.962542072614831,
12.155695905
],
[
4.6787295352926535,
3.3083613817432194,
8.103797269999998
],
[
0,
0,
0
],
[
3.504826937428656,
4.968510356547495,
6.0705... | [
[
7.018094302938981,
0,
4.051898635000001
],
[
2.339364767646326,
6.6167227634864405,
4.051898635000001
],
[
0,
0,
8.10379727
]
] | [
19,
19,
60,
47,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.811625 | 3.2269 | 0.077495 | 225 | 225 | [
"Ag",
"Br",
"K",
"Nd"
] |
mp-1215958 | mp-1215958 | YFeCo | # generated using pymatgen
data_YFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11866107
_cell_length_b 5.11866107
_cell_length_c 5.11866107
_cell_angle_alpha 88.70830664
_cell_angle_beta 61.68949859
_cell_angle_gamma 120.21246942
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10221383
_cell_length_b 5.24881404
_cell_length_c 7.15682400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.4944799054573705,
1.055386957453746,
2.5190262869609024
],
[
4.421502610742408,
0.0027469155342769516,
2.5461568470819267
],
[
3.7315329898407987,
2.6453346824700565,
6.305683529797318
],
[
1.5198483297090681,
2.645334682470057,
5.034228668735367
],
... | [
[
4.423369320263459,
0,
2.542909722123902
],
[
1.5470834634818185,
4.23253549195209,
2.427522855551807
],
[
0,
0,
5.11866107
]
] | [
39,
39,
26,
26,
27,
27
] | [
1,
1,
1
] | -0.144256 | 0 | 0 | 74 | 74 | [
"Co",
"Fe",
"Y"
] |
mp-755323 | mp-755323 | DyClO | # generated using pymatgen
data_DyClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91018900
_cell_length_b 3.91018900
_cell_length_c 6.72364400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91018900
_cell_length_b 3.91018900
_cell_length_c 6.72364400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
-1.1971501107277975e-16,
1.9550945,
1.1219475797040002
],
[
1.9550945,
0,
5.601696420296
],
[
-1.1971501107277975e-16,
1.9550945,
4.220875099304001
],
[
1.9550945,
0,
2.502768900696
],
[
0,
0,
0
],
[
1.9550944999999997,
1.9550... | [
[
3.910189,
0,
2.394300221455595e-16
],
[
-2.394300221455595e-16,
3.910189,
2.394300221455595e-16
],
[
0,
0,
6.723644
]
] | [
66,
66,
17,
17,
8,
8
] | [
1,
1,
1
] | -3.51531 | 5.1673 | 0.039688 | 129 | 129 | [
"Dy",
"Cl",
"O"
] |
mp-1227725 | mp-1227725 | BaSr | # generated using pymatgen
data_BaSr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27486689
_cell_length_b 4.27486689
_cell_length_c 6.79771100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.16196530
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaSr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01562600
_cell_length_b 6.92397599
_cell_length_c 6.79771100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | [
[
0,
0,
0
],
[
1.4711864008050533,
2.030944757472754,
3.3988554999999994
]
] | [
[
4.27486689,
0,
2.61760102680975e-16
],
[
-1.3324940883898937,
4.061889514945508,
2.61760102680975e-16
],
[
0,
0,
6.797711
]
] | [
56,
38
] | [
1,
1,
1
] | 0.00261 | 0 | 0.006387 | 65 | 65 | [
"Ba",
"Sr"
] |
mp-1226507 | mp-1226507 | CePdRh2 | # generated using pymatgen
data_CePdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16069500
_cell_length_b 4.16069500
_cell_length_c 4.00600500
_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_CePdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16069500
_cell_length_b 4.16069500
_cell_length_c 4.00600500
_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
],
[
-1.2738454534945991e-16,
2.0803475,
2.0803475
],
[
2.0030024999999996,
4.160695,
2.0803475000000002
],
[
2.0030025,
2.0803475,
2.500330753649172e-16
]
] | [
[
4.006005,
0,
2.452970600309146e-16
],
[
-2.5476909069891983e-16,
4.160695,
2.5476909069891983e-16
],
[
0,
0,
4.160695
]
] | [
58,
46,
45,
45
] | [
1,
1,
1
] | -0.675918 | 0 | 0.024491 | 123 | 123 | [
"Ce",
"Pd",
"Rh"
] |
mp-1221824 | mp-1221824 | Mn4Si3Ni5 | # generated using pymatgen
data_Mn4Si3Ni5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71323062
_cell_length_b 4.71323062
_cell_length_c 7.50547000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.65268230
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mn4Si3Ni5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73795200
_cell_length_b 8.14923201
_cell_length_c 7.50547000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.3690785864583837,
1.3628866886751505,
1.3830329569000006
],
[
0.01817738571223912,
2.7296973336513757,
2.3286621331399995
],
[
0.01817738571223912,
2.7296973336513757,
5.17680786686
],
[
2.3690785864583837,
1.3628866886751505,
6.122437043100001
],
... | [
[
4.71323062,
0,
2.8860213962131477e-16
],
[
-2.3318290924504237,
4.095987788178502,
2.8860213962131477e-16
],
[
0,
0,
7.50547
]
] | [
25,
25,
25,
25,
14,
14,
14,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.319617 | 0 | 0.073117 | 38 | 38 | [
"Mn",
"Ni",
"Si"
] |
mp-1111679 | mp-1111679 | K2YInCl6 | # generated using pymatgen
data_K2YInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02297920
_cell_length_b 8.02297920
_cell_length_c 8.02297920
_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_K2YInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34620600
_cell_length_b 11.34620600
_cell_length_c 11.34620600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.3160346004113843,
1.6376837714135657,
4.011489600000001
],
[
6.9481038012341525,
4.913051314240697,
12.0344688
],
[
0,
0,
0
],
[
4.632069200822768,
3.2753675428271305,
8.0229792
],
[
3.3930972271942954,
5.0275385113326765,
5.87701679252... | [
[
6.9481038012341525,
0,
4.011489600000001
],
[
2.3160346004113843,
6.550735085654263,
4.011489600000001
],
[
0,
0,
8.0229792
]
] | [
19,
19,
39,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.175705 | 3.1961 | 0.078786 | 225 | 225 | [
"Cl",
"In",
"K",
"Y"
] |
mp-23364 | mp-23364 | CsLiCl2 | # generated using pymatgen
data_CsLiCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94690900
_cell_length_b 4.94690900
_cell_length_c 9.64907800
_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_CsLiCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94690900
_cell_length_b 4.94690900
_cell_length_c 9.64907800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.5145540681308084e-16,
2.4734545,
2.931476738102
],
[
2.4734545,
0,
6.717601261897999
],
[
2.4734545,
0,
0.8163891914240001
],
[
-1.5145540681308084e-16,
2.4734545,
8.832688808576
],
[
-1.5145540681308084e-16,
2.4734545,
6.4613892937639... | [
[
4.946909,
0,
3.029108136261617e-16
],
[
-3.029108136261617e-16,
4.946909,
3.029108136261617e-16
],
[
0,
0,
9.649078
]
] | [
55,
55,
3,
3,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.19044 | 5.068 | 0.012223 | 129 | 129 | [
"Cl",
"Cs",
"Li"
] |
mp-389 | mp-389 | SiPd | # generated using pymatgen
data_SiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46907400
_cell_length_b 5.64505600
_cell_length_c 6.16173900
_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_SiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46907400
_cell_length_b 5.64505600
_cell_length_c 6.16173900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
0.8672684999999998,
3.82063035136,
0.44811246877500027
],
[
2.6018055,
1.82442564864,
5.713626531225
],
[
0.8672684999999999,
0.99810235136,
2.632757031225
],
[
2.6018054999999998,
4.64695364864,
3.5289819687750006
],
[
0.8672684999999998,
2.... | [
[
3.469074,
0,
2.1241951850526527e-16
],
[
-3.4565998807037807e-16,
5.645056,
3.4565998807037807e-16
],
[
0,
0,
6.161739
]
] | [
14,
14,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.503398 | 0 | 0 | 62 | 62 | [
"Si",
"Pd"
] |
mp-546757 | mp-546757 | Sn3PO4F3 | # generated using pymatgen
data_Sn3PO4F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19990350
_cell_length_b 7.19990350
_cell_length_c 7.19990343
_cell_angle_alpha 115.37341955
_cell_angle_beta 115.37341955
_cell_angle_gamma 115.37341770
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sn3PO4F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.16982203
_cell_length_b 12.16982203
_cell_length_c 4.71527152
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.5887305806043365,
6.079215552088061,
-1.2026113995205705
],
[
-0.2205153665896409,
3.950372919192351,
2.379707214295983
],
[
2.0824104912373924,
2.1402335863416457,
-1.7252955486471981
],
[
0.03954107217191123,
9.406701392893487e-16,
-0.008845254598215... | [
[
4.601544532981702,
0,
-1.029355824300726
],
[
-2.300772496740773,
6.084911028811028,
-3.0852737478232592
],
[
0,
0,
7.1999035
]
] | [
50,
50,
50,
15,
8,
8,
8,
8,
9,
9,
9
] | [
1,
1,
1
] | -2.412951 | 3.9144 | 0 | 146 | 146 | [
"F",
"O",
"P",
"Sn"
] |
mp-1219033 | mp-1219033 | SmGa3Au | # generated using pymatgen
data_SmGa3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23879700
_cell_length_b 4.23879700
_cell_length_c 6.36492930
_cell_angle_alpha 70.55021383
_cell_angle_beta 70.55021383
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmGa3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23879700
_cell_length_b 4.23879700
_cell_length_c 11.23007199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.467237904800294,
3.930295238194797,
3.453590332424745
],
[
2.8755980916174457,
0.9942894935990215,
1.7781803845540867
],
[
0.6279335413440877,
2.977142002750634,
1.7781800503748704
],
[
1.3740874266393357,
1.5575980629239032,
3.8911365354162717
],
... | [
[
3.9969044643182445,
0,
-1.4114371081709183
],
[
-0.4984246362284721,
3.9657050183032263,
-1.4114377765293513
],
[
0,
0,
6.364929634179224
]
] | [
62,
31,
31,
31,
79
] | [
1,
1,
1
] | -0.579579 | 0 | 0 | 107 | 107 | [
"Au",
"Ga",
"Sm"
] |
mp-1104851 | mp-1104851 | GdGa3Ru | # generated using pymatgen
data_GdGa3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46669600
_cell_length_b 6.46669600
_cell_length_c 6.46669600
_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_GdGa3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46669600
_cell_length_b 6.46669600
_cell_length_c 6.46669600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.233348,
3.233348,
3.959709278729496e-16
],
[
3.233348,
0,
3.233348
],
[
-1.979854639364748e-16,
3.233348,
3.233348
],
[
3.233348,
3.233348,
3.2333480000000003
],
[
1.3627268480799999,
1.3627268480799999,
5.10396915192
],
[
1.362... | [
[
6.466696,
0,
3.959709278729496e-16
],
[
-3.959709278729496e-16,
6.466696,
3.959709278729496e-16
],
[
0,
0,
6.466696
]
] | [
64,
64,
64,
31,
31,
31,
31,
31,
31,
31,
31,
31,
44,
44,
44
] | [
1,
1,
1
] | -0.582124 | 0 | 0 | 221 | 221 | [
"Ga",
"Gd",
"Ru"
] |
mp-1105892 | mp-1105892 | Sm7Pd3 | # generated using pymatgen
data_Sm7Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45518500
_cell_length_b 10.08351730
_cell_length_c 10.08351730
_cell_angle_alpha 119.78182207
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm7Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08351730
_cell_length_b 10.08351730
_cell_length_c 6.45518500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.895479686935,
2.9179713645036864,
5.051592445622723
],
[
6.123072186935,
5.833746047936851,
0.023455679850551
],
[
1.5884402833200002,
1.1072060250000895,
8.1741848151482
],
[
1.5850513111949995,
6.538101768724889,
5.066744012443391
],
[
1.5850... | [
[
6.455185,
0,
3.952660824077004e-16
],
[
-5.358881358093729e-16,
8.751717412440536,
-5.008469174526727
],
[
0,
0,
10.0835173
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.513392 | 0 | 0 | 186 | 186 | [
"Pd",
"Sm"
] |
mp-600622 | mp-600622 | EuIO | # generated using pymatgen
data_EuIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07775200
_cell_length_b 4.07777500
_cell_length_c 9.37533200
_cell_angle_alpha 90.00013137
_cell_angle_beta 90.00022241
_cell_angle_gamma 90.00047773
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | # generated using pymatgen
data_EuIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07776350
_cell_length_b 4.07776350
_cell_length_c 9.37533200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | [
[
2.0389255779448527,
4.077751999827532,
1.1409292489583602
],
[
4.077787922267887,
2.038871922161766,
8.234739919418267
],
[
2.0388874999946407,
2.15903450832588e-21,
6.316465853864855
],
[
0.00001700008760622566,
2.038875999913766,
3.0587691531740777
]... | [
[
4.077774999989281,
0,
0.000009349681710090394
],
[
0.00003400017521245132,
4.077751999827532,
-0.000015828963844417742
],
[
0,
0,
9.375332
]
] | [
63,
63,
53,
53,
8,
8
] | [
1,
1,
1
] | -2.499971 | 0 | 0 | 129 | 129 | [
"Eu",
"I",
"O"
] |
mp-5170 | mp-5170 | NdCoSi2 | # generated using pymatgen
data_NdCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42938085
_cell_length_b 8.42938085
_cell_length_c 4.07003500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.39688203
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16454200
_cell_length_b 16.33629199
_cell_length_c 4.07003500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.05252625,
3.604360457606093,
5.709481214551067
],
[
1.01750875,
0.4311182626414904,
1.6911520700250346
],
[
1.0175087500000002,
1.2834396167088205,
5.034561865346448
],
[
3.05252625,
2.752039103538762,
2.366071419229653
],
[
3.0525262499999997,... | [
[
4.070035,
0,
2.4921776675838485e-16
],
[
6.489544732318224e-16,
4.035478720247583,
-1.028747565423898
],
[
0,
0,
8.42938085
]
] | [
60,
60,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.711289 | 0 | 0 | 63 | 63 | [
"Nd",
"Co",
"Si"
] |
mp-1225976 | mp-1225976 | CsInCuF6 | # generated using pymatgen
data_CsInCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72001905
_cell_length_b 7.72001905
_cell_length_c 7.72001905
_cell_angle_alpha 122.37868239
_cell_angle_beta 118.49613743
_cell_angle_gamma 89.27735906
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsInCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44081200
_cell_length_b 7.89483200
_cell_length_c 10.98638799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.3961463134802115,
4.105922848360526,
5.6288082641014725
],
[
3.343848534099951,
2.305254057791144,
9.360279584154089
],
[
1.1101142792649408,
3.2055884530758356,
5.701618194232411
],
[
0,
0,
0
],
[
3.2598831445251424,
2.266970188708835e-16,... | [
[
6.519766289050283,
0,
3.585851459790741
],
[
2.2202285585298793,
6.4111769061516695,
3.683217337909717
],
[
0,
0,
7.720019050555104
]
] | [
55,
55,
49,
49,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.570215 | 0 | 0 | 74 | 74 | [
"Cs",
"Cu",
"F",
"In"
] |
mp-550111 | mp-550111 | SmBi2BrO4 | # generated using pymatgen
data_SmBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95829200
_cell_length_b 3.95829200
_cell_length_c 9.40433000
_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_SmBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95829200
_cell_length_b 3.95829200
_cell_length_c 9.40433000
_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
],
[
1.9791459999999998,
1.979146,
2.5400060853700004
],
[
1.9791459999999998,
1.979146,
6.86432391463
],
[
0,
0,
4.702165
],
[
1.979146,
0,
1.43627629925
],
[
1.979146,
0,
7.96805370075
],
[
-1.21187740697... | [
[
3.958292,
0,
2.4237548139452877e-16
],
[
-2.4237548139452877e-16,
3.958292,
2.4237548139452877e-16
],
[
0,
0,
9.40433
]
] | [
62,
83,
83,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.383575 | 1.3463 | 0 | 123 | 123 | [
"Sm",
"Bi",
"Br",
"O"
] |
mp-22964 | mp-22964 | PbClF | # generated using pymatgen
data_PbClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15602200
_cell_length_b 4.15602200
_cell_length_c 7.33713700
_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_PbClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15602200
_cell_length_b 4.15602200
_cell_length_c 7.33713700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
-1.2724147598714953e-16,
2.078011,
5.825312584013
],
[
2.078011,
0,
1.5118244159870002
],
[
2.078011,
0,
4.763408746003
],
[
-1.2724147598714953e-16,
2.078011,
2.5737282539970003
],
[
2.078011,
2.078011,
2.5448295197429906e-16
],
[
... | [
[
4.156022,
0,
2.5448295197429906e-16
],
[
-2.5448295197429906e-16,
4.156022,
2.5448295197429906e-16
],
[
0,
0,
7.337137
]
] | [
82,
82,
17,
17,
9,
9
] | [
1,
1,
1
] | -2.144485 | 3.7187 | 0 | 129 | 129 | [
"Pb",
"Cl",
"F"
] |
mp-865994 | mp-865994 | YbScRh2 | # generated using pymatgen
data_YbScRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62733365
_cell_length_b 4.62733365
_cell_length_c 4.62733365
_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_YbScRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54403801
_cell_length_b 6.54403801
_cell_length_c 6.54403801
_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
],
[
2.671592328457714,
1.8891010520184064,
4.627333649999999
],
[
4.00738849268657,
2.8336515780276104,
6.941000474999999
],
[
1.3357961642288565,
0.9445505260092032,
2.313666825
]
] | [
[
4.00738849268657,
0,
2.3136668249999994
],
[
1.3357961642288558,
3.7782021040368146,
2.313666825
],
[
0,
0,
4.627333649999999
]
] | [
70,
21,
45,
45
] | [
1,
1,
1
] | -0.827876 | 0 | 0 | 225 | 225 | [
"Yb",
"Sc",
"Rh"
] |
mp-1071492 | mp-1071492 | ErSnGe | # generated using pymatgen
data_ErSnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28443299
_cell_length_b 8.28443299
_cell_length_c 4.11381100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.19247671
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErSnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26145000
_cell_length_b 16.01147600
_cell_length_c 4.11381100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.02845275,
0.3835590325576365,
1.4411400447545384
],
[
3.0853582500000005,
3.734532362735858,
5.747264035833172
],
[
1.0284527500000005,
3.075666566128666,
3.2717184143986313
],
[
3.08535825,
1.0424248291648288,
3.91668566618908
],
[
1.028452750... | [
[
4.113811,
0,
2.518982736723586e-16
],
[
6.622396046209931e-16,
4.1180913952934945,
-1.0960289094122904
],
[
0,
0,
8.28443299
]
] | [
68,
68,
50,
50,
32,
32
] | [
1,
1,
1
] | -0.599834 | 0 | 0 | 63 | 63 | [
"Er",
"Ge",
"Sn"
] |
mp-1187524 | mp-1187524 | TbGdIr2 | # generated using pymatgen
data_TbGdIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89734520
_cell_length_b 4.89734520
_cell_length_c 4.89734520
_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_TbGdIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92589200
_cell_length_b 6.92589200
_cell_length_c 6.92589200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4137417847672606,
0.9996664028557019,
2.448672600000001
],
[
4.241214044367505,
2.9990032072327195,
7.346017800000001
],
[
0,
0,
0
],
[
2.8274835695345213,
1.999332805711406,
4.897345200000001
]
] | [
[
4.241225354301783,
0,
2.4486726000000005
],
[
1.413741784767261,
3.998665611422811,
2.4486726000000005
],
[
0,
0,
4.8973452
]
] | [
65,
64,
77,
77
] | [
1,
1,
1
] | -0.773482 | 0 | 0 | 225 | 225 | [
"Gd",
"Ir",
"Tb"
] |
mp-1186042 | mp-1186042 | Na3Ca | # generated using pymatgen
data_Na3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63925980
_cell_length_b 7.63925980
_cell_length_c 5.99917200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999830
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63925980
_cell_length_b 7.63925980
_cell_length_c 5.99917200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.499379000000001,
5.546343585124078,
-1.9672890856686243
],
[
4.499379,
2.138899162231702,
-6.346241407666205e-8
],
[
4.499379000000001,
5.546343585124078,
1.9672887565419754
],
[
1.4997930000000004,
1.0694495811158506,
5.786918789374093
],
[
1.... | [
[
5.999172,
0,
3.6734333936672126e-16
],
[
2.5329018634841007e-15,
6.6157931662399285,
-3.819630096294532
],
[
0,
0,
7.6392598000000005
]
] | [
11,
11,
11,
11,
11,
11,
20,
20
] | [
1,
1,
1
] | 0.069657 | 0 | 0.069657 | 194 | 194 | [
"Ca",
"Na"
] |
mp-19192 | mp-19192 | Y2MnNiO6 | # generated using pymatgen
data_Y2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27990658
_cell_length_b 5.59981800
_cell_length_c 7.57945299
_cell_angle_alpha 90.00028672
_cell_angle_beta 89.59375380
_cell_angle_gamma 89.99991616
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27990658
_cell_length_b 5.59981800
_cell_length_c 9.20641258
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.58761944
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5390468535105373,
2.4039010706432005,
5.692833502108336
],
[
0.100846200496442,
5.203815670422998,
5.695033447422826
],
[
2.740735402138516,
3.1959169292803935,
1.924027451460204
],
[
5.178936055152612,
0.39600232950059683,
1.9218275061457137
],
[
... | [
[
5.2797738626254445,
0,
0.03743598622274986
],
[
0.000008393023609189364,
5.599817999923594,
-0.000028022654210143273
],
[
0,
0,
7.57945299
]
] | [
39,
39,
39,
39,
25,
25,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.83147 | 0 | 0 | 14 | 14 | [
"Mn",
"Ni",
"O",
"Y"
] |
mp-571552 | mp-571552 | Lu(CoGe)2 | # generated using pymatgen
data_Lu(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73598888
_cell_length_b 5.73598888
_cell_length_c 5.73598888
_cell_angle_alpha 139.96397832
_cell_angle_beta 139.96397832
_cell_angle_gamma 57.90799645
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Lu(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92703600
_cell_length_b 3.92703600
_cell_length_c 10.03808001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.6448986539838115,
0.9142840530363526,
1.523709079217248
],
[
0.55512724035259,
2.7428521591090576,
1.5237090793023316
],
[
1.1968256846112857,
1.3677872290234443,
3.285038149441515
],
[
2.003200209725115,
2.2893489831219656,
... | [
[
3.6897843607994223,
0,
-1.3442853608252932
],
[
-0.48975846646302096,
3.6571362121454114,
-1.3442853606551266
],
[
0,
0,
5.735988879999999
]
] | [
71,
27,
27,
32,
32
] | [
1,
1,
1
] | -0.581264 | 0 | 0 | 139 | 139 | [
"Lu",
"Co",
"Ge"
] |
mp-1103598 | mp-1103598 | RbV5Se8 | # generated using pymatgen
data_RbV5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70745400
_cell_length_b 9.02066889
_cell_length_c 9.58468359
_cell_angle_alpha 103.81402101
_cell_angle_beta 101.15157091
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbV5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.80742999
_cell_length_b 3.70745400
_cell_length_c 9.02066889
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.08529582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6064331836000705,
4.374729001913112,
-1.4354578303563321
],
[
0,
0,
0
],
[
1.9485386207693016,
8.664903241677246,
0.2999887932649323
],
[
1.2643277464308396,
0.08455476214897667,
6.4137791362924474
],
[
2.444092984537171,
3.0274962079419527... | [
[
3.6374534902174225,
0,
-0.7170406324756569
],
[
-0.4245871230172815,
8.749458003826224,
-2.153875028237007
],
[
0,
0,
9.584683590270043
]
] | [
37,
23,
23,
23,
23,
23,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.051392 | 0 | 0 | 12 | 12 | [
"Rb",
"Se",
"V"
] |
mp-1211 | mp-1211 | ScCd | # generated using pymatgen
data_ScCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54696800
_cell_length_b 3.54696800
_cell_length_c 3.54696800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | # generated using pymatgen
data_ScCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54696800
_cell_length_b 3.54696800
_cell_length_c 3.54696800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | [
[
1.773484,
1.773484,
1.7734840000000003
],
[
0,
0,
0
]
] | [
[
3.546968,
0,
2.1718915039390447e-16
],
[
-2.1718915039390447e-16,
3.546968,
2.1718915039390447e-16
],
[
0,
0,
3.546968
]
] | [
21,
48
] | [
1,
1,
1
] | -0.290162 | 0 | 0 | 221 | 221 | [
"Sc",
"Cd"
] |
mp-1183588 | mp-1183588 | CaYbHg2 | # generated using pymatgen
data_CaYbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34319865
_cell_length_b 5.34319865
_cell_length_c 5.34319865
_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_CaYbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55642400
_cell_length_b 7.55642400
_cell_length_c 7.55642400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.084897178911145,
2.1813517144713206,
5.34319865
],
[
0,
0,
0
],
[
4.627345768366717,
3.272027571706981,
8.014797975
],
[
1.5424485894555742,
1.0906758572356599,
2.6715993250000016
]
] | [
[
4.627345768366717,
0,
2.6715993250000003
],
[
1.5424485894555724,
4.362703428942641,
2.6715993250000003
],
[
0,
0,
5.34319865
]
] | [
20,
70,
80,
80
] | [
1,
1,
1
] | -0.588911 | 0 | 0.006046 | 225 | 225 | [
"Ca",
"Hg",
"Yb"
] |
mp-864902 | mp-864902 | MgTlRh2 | # generated using pymatgen
data_MgTlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55558211
_cell_length_b 4.55558211
_cell_length_c 4.55558211
_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_MgTlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44256600
_cell_length_b 6.44256600
_cell_length_c 6.44256600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6301665575239417,
1.859808608475258,
4.55558211
],
[
0,
0,
0
],
[
3.945249836285913,
2.7897129127128864,
6.833373164999999
],
[
1.3150832787619715,
0.9299043042376294,
2.277791055000001
]
] | [
[
3.9452498362859143,
0,
2.2777910550000002
],
[
1.3150832787619702,
3.7196172169505144,
2.2777910550000007
],
[
0,
0,
4.555582109999999
]
] | [
12,
81,
45,
45
] | [
1,
1,
1
] | -0.265375 | 0 | 0 | 225 | 225 | [
"Mg",
"Tl",
"Rh"
] |
mp-3922 | mp-3922 | AgSbS2 | # generated using pymatgen
data_AgSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88907020
_cell_length_b 6.88907020
_cell_length_c 13.27130029
_cell_angle_alpha 81.61729739
_cell_angle_beta 81.61729739
_cell_angle_gamma 39.55060323
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.96559800
_cell_length_b 4.66159000
_cell_length_c 13.27130029
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.91218784
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.330795000516734,
1.4220917197432953e-15,
7.749774251813248e-18
],
[
0.00984993967218335,
1.4220917197432953e-15,
9.9534752175
],
[
2.330795000516734,
1.4220917197432953e-15,
6.635650145
],
[
4.651740061361284,
1.4220917197432953e-15,
3.3178250725000007... | [
[
4.661590001033469,
0,
2.854400636851472e-16
],
[
-2.3307950005167344,
6.4045317391225725,
-1.0043187186674423
],
[
0,
0,
13.27130029
]
] | [
47,
47,
47,
47,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.441774 | 1.46 | 0 | 15 | 15 | [
"Ag",
"S",
"Sb"
] |
mp-1208894 | mp-1208894 | Sm2Si5Pd3 | # generated using pymatgen
data_Sm2Si5Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26129903
_cell_length_b 8.26129903
_cell_length_c 8.26129903
_cell_angle_alpha 137.63979101
_cell_angle_beta 105.62855791
_cell_angle_gamma 89.52310392
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm2Si5Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96962800
_cell_length_b 9.98626800
_cell_length_c 11.73176200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.943556939182709,
6.811243900293978,
6.8638847109475325
],
[
0.9615039400547888,
0.7931199397934371,
5.77983849616422
],
[
2.9125028008584706,
2.7537378599554954,
9.005977010662921
],
[
4.992558078379027,
4.8506259801319205,
3.6377461964488296
],
[
... | [
[
5.566375547289407,
0,
2.1568314093322987
],
[
2.3386853319480907,
7.604363840087416,
2.2255927679566083
],
[
0,
0,
8.261299029822844
]
] | [
62,
62,
62,
62,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.796172 | 0 | 0 | 72 | 72 | [
"Pd",
"Si",
"Sm"
] |
mp-1111928 | mp-1111928 | K2LiAsF6 | # generated using pymatgen
data_K2LiAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90066608
_cell_length_b 5.90066608
_cell_length_c 5.90066608
_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_K2LiAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34480200
_cell_length_b 8.34480200
_cell_length_c 8.34480200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7033755748430466,
1.2044684198790514,
2.9503330400000003
],
[
5.110126724529141,
3.6134052596371555,
8.85099912
],
[
3.4067511496860945,
2.4089368397581032,
5.900666080000001
],
[
0,
0,
0
],
[
2.549408155356091,
3.6214029299451522,
4.41... | [
[
5.11012672452914,
0,
2.9503330400000003
],
[
1.7033755748430468,
4.817873679516207,
2.9503330400000003
],
[
0,
0,
5.90066608
]
] | [
19,
19,
3,
33,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.826587 | 4.5789 | 0.002893 | 225 | 225 | [
"As",
"F",
"K",
"Li"
] |
mp-1187486 | mp-1187486 | Tl3Sb | # generated using pymatgen
data_Tl3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99258900
_cell_length_b 4.99258900
_cell_length_c 4.99258900
_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_Tl3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99258900
_cell_length_b 4.99258900
_cell_length_c 4.99258900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-1.5285395345770713e-16,
2.4962945,
2.4962945
],
[
2.4962945,
0,
2.4962945
],
[
2.4962945,
2.4962945,
3.0570790691541426e-16
],
[
0,
0,
0
]
] | [
[
4.992589,
0,
3.0570790691541426e-16
],
[
-3.0570790691541426e-16,
4.992589,
3.0570790691541426e-16
],
[
0,
0,
4.992589
]
] | [
81,
81,
81,
51
] | [
1,
1,
1
] | -0.057657 | 0 | 0 | 221 | 221 | [
"Sb",
"Tl"
] |
mp-1183252 | mp-1183252 | BIr | # generated using pymatgen
data_BIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05035978
_cell_length_b 3.05035978
_cell_length_c 2.71945100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999529
_symmetry_Int_Tables_number 1
_chemical_formula_structural BI... | # generated using pymatgen
data_BIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05035978
_cell_length_b 3.05035978
_cell_length_c 2.71945100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BI... | [
[
1.3597255000000006,
1.761126123693152,
-1.4477338333800308e-7
],
[
0,
0,
0
]
] | [
[
2.719451,
0,
1.6651834812940344e-16
],
[
1.011388852805123e-15,
2.641689185539728,
-1.525180107160075
],
[
0,
0,
3.05035978
]
] | [
5,
77
] | [
1,
1,
1
] | -0.200508 | 0 | 0 | 187 | 187 | [
"B",
"Ir"
] |
mp-31205 | mp-31205 | Zr3Fe | # generated using pymatgen
data_Zr3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69914623
_cell_length_b 5.69914623
_cell_length_c 9.06765100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.92596716
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24435000
_cell_length_b 10.92681400
_cell_length_c 9.06765100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9433533341599103e-16,
1.4962414208297619,
5.067846670343
],
[
1.6221749993448593,
3.967165576861671,
3.999804329657001
],
[
3.9433533341599103e-16,
1.4962414208297619,
8.533629829657
],
[
1.6221749993448593,
3.967165576861671,
0.5340211703430008
],
... | [
[
3.2443499986897177,
0,
9.190495557580384e-16
],
[
-1.6221749993448586,
5.4634069976914335,
3.489720594221103e-16
],
[
0,
0,
9.067651
]
] | [
40,
40,
40,
40,
40,
40,
26,
26
] | [
1,
1,
1
] | -0.109471 | 0 | 0 | 63 | 63 | [
"Zr",
"Fe"
] |
mp-1185957 | mp-1185957 | MgScIr2 | # generated using pymatgen
data_MgScIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49404402
_cell_length_b 4.49404402
_cell_length_c 4.49404402
_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_MgScIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35553800
_cell_length_b 6.35553800
_cell_length_c 6.35553800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.594637524697028,
1.8346857884343453,
4.494044019999999
],
[
0,
0,
0
],
[
3.8919562870455415,
2.752028682651519,
6.741066029999999
],
[
1.2973187623485134,
0.9173428942171723,
2.247022009999999
]
] | [
[
3.891956287045542,
0,
2.2470220099999993
],
[
1.2973187623485127,
3.6693715768686923,
2.24702201
],
[
0,
0,
4.494044019999999
]
] | [
12,
21,
77,
77
] | [
1,
1,
1
] | -0.713163 | 0 | 0 | 225 | 225 | [
"Ir",
"Mg",
"Sc"
] |
mp-752543 | mp-752543 | Li3Ti4VO8 | # generated using pymatgen
data_Li3Ti4VO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93665783
_cell_length_b 5.93665783
_cell_length_c 5.99918136
_cell_angle_alpha 59.84848516
_cell_angle_beta 59.84848516
_cell_angle_gamma 59.43976766
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li3Ti4VO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31149401
_cell_length_b 5.88631600
_cell_length_c 5.99918136
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.33577343
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.4227293150305025,
2.437292123586946,
8.86651445062996
],
[
0,
0,
0
],
[
0.8642257829290684,
2.4372921235869454,
1.4572911335923076
],
[
2.558503532101434,
0,
7.409223317037654
],
[
0.8642257829290686,
2.437292123586946,
4.43453790731512... | [
[
5.117007064202868,
0,
2.9094595391840516
],
[
1.7284515658581372,
4.874584247173892,
2.9145822671846155
],
[
0,
0,
5.954493547445628
]
] | [
3,
3,
3,
22,
22,
22,
22,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.831104 | 0 | 0.078774 | 12 | 12 | [
"Li",
"O",
"Ti",
"V"
] |
mp-1275946 | mp-1275946 | V3O5 | # generated using pymatgen
data_V3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18906077
_cell_length_b 5.74591077
_cell_length_c 7.09586869
_cell_angle_alpha 109.80228134
_cell_angle_beta 90.57332721
_cell_angle_gamma 62.62106441
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18906077
_cell_length_b 5.70252441
_cell_length_c 7.46602897
_cell_angle_alpha 97.91092904
_cell_angle_beta 110.14589017
_cell_angle_gamma 116.52487717
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.324514938436457,
3.6039204039060992,
0.10502289800105927
],
[
1.3141344539598543,
3.58674665510478,
3.64249667115374
],
[
1.2985375536403996,
1.1232473149391997,
5.04426683090876
],
[
1.3089074886502485,
1.140392700819294,
1.5068046852716093
],
[
... | [
[
5.188800984456335,
0,
-0.05192319768624379
],
[
-2.5657563615133476,
4.7271535373846865,
-1.894649923684573
],
[
0,
0,
7.09586869
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.522346 | 1.1494 | 0 | 2 | 2 | [
"O",
"V"
] |
mp-11583 | mp-11583 | Zr2SN2 | # generated using pymatgen
data_Zr2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64701333
_cell_length_b 3.64701333
_cell_length_c 12.92159700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998787
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64701333
_cell_length_b 3.64701333
_cell_length_c 12.92159700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.823506999330611,
1.052801999564863,
5.136205591530001
],
[
3.091225794352644e-16,
2.1056039991297264,
11.597004091530001
],
[
3.091225794352644e-16,
2.1056039991297264,
7.785391408470001
],
[
1.823506999330611,
1.052801999564863,
1.324592908470002
],... | [
[
3.647013998661221,
0,
1.0331149834840922e-15
],
[
-1.8235069993306101,
3.158405998694589,
2.233151600516115e-16
],
[
0,
0,
12.921597
]
] | [
40,
40,
40,
40,
16,
16,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.889582 | 0.7555 | 0 | 194 | 194 | [
"Zr",
"S",
"N"
] |
mp-6950 | mp-6950 | BaSb3 | # generated using pymatgen
data_BaSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98822635
_cell_length_b 6.98822635
_cell_length_c 6.57745572
_cell_angle_alpha 72.24896323
_cell_angle_beta 72.24896323
_cell_angle_gamma 76.26041302
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99401200
_cell_length_b 8.62977000
_cell_length_c 6.57745572
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.80458665
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.253749158759366,
4.371743289122618,
6.112217440202146
],
[
5.716314656473155,
2.198710310895745,
4.541122825249612
],
[
2.8566716230779368,
3.831126366913106,
2.5580136598986547
],
[
5.8653333596674315,
5.63574744133335,
5.7464094536390675
],
[
... | [
[
6.2643049142789735,
0,
2.0053447807050575
],
[
1.705758900953547,
6.570453600018362,
1.6597691347467005
],
[
0,
0,
6.98822635
]
] | [
56,
56,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.691408 | 0 | 0 | 12 | 12 | [
"Ba",
"Sb"
] |
mp-1216689 | mp-1216689 | TlCr5Te8 | # generated using pymatgen
data_TlCr5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39602173
_cell_length_b 10.39602173
_cell_length_c 9.55590042
_cell_angle_alpha 75.93722761
_cell_angle_beta 75.93722761
_cell_angle_gamma 22.12882734
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TlCr5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.40556199
_cell_length_b 3.99025200
_cell_length_c 9.55590042
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.33476465
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.383709776890082,
9.251551314006488,
-1.962235377999537
],
[
0.42510851334860217,
7.693031984746899,
2.1739424289425098
],
[
3.0398009424477266,
1.5558806898191908,
5.149073314726838
],
[
3.0682420504527324,
4.791741448612332,
5.294516959059399
],
... | [
[
3.916081393651112,
0,
-0.7657790368519318
],
[
-0.4540487358500466,
9.25838400139952,
-2.3219384714196396
],
[
0,
0,
10.39602173
]
] | [
81,
24,
24,
24,
24,
24,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.456636 | 0 | 0.009658 | 8 | 8 | [
"Cr",
"Te",
"Tl"
] |
mp-1078873 | mp-1078873 | Mn3Ge | # generated using pymatgen
data_Mn3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17778582
_cell_length_b 5.17778582
_cell_length_c 4.17842600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999766
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17778582
_cell_length_b 5.17778582
_cell_length_c 4.17842600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1338195000000004,
0.7234368474041782,
1.2530293166801507
],
[
3.1338195000000004,
0.7234368474041772,
3.924751266442691
],
[
3.1338195000000013,
3.0372159823045313,
2.588890197065053
],
[
1.0446065000000013,
3.760657313802869,
1.33586341018629
],
[... | [
[
4.178426,
0,
2.558548013187039e-16
],
[
1.7167662548638396e-15,
4.4840941612070475,
-2.58889309313356
],
[
0,
0,
5.17778582
]
] | [
25,
25,
25,
25,
25,
25,
32,
32
] | [
1,
1,
1
] | -0.053404 | 0 | 0.021707 | 194 | 194 | [
"Ge",
"Mn"
] |
mp-1187980 | mp-1187980 | Yb3Pb | # generated using pymatgen
data_Yb3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11170148
_cell_length_b 7.11170148
_cell_length_c 5.67254600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999520
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11170148
_cell_length_b 7.11170148
_cell_length_c 5.67254600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.254409500000001,
5.1010346631969705,
-1.7235568395286711
],
[
4.2544095,
2.115753402102862,
-0.000003733099678630665
],
[
4.254409500000001,
5.101034663196971,
1.7235488731406472
],
[
1.4181365000000004,
1.0578797805086522,
5.279407063560672
],
[
... | [
[
5.672546,
0,
3.4734326509580607e-16
],
[
2.3579827058540437e-15,
6.158914443705624,
-3.555851255967999
],
[
0,
0,
7.11170148
]
] | [
70,
70,
70,
70,
70,
70,
82,
82
] | [
1,
1,
1
] | -0.383894 | 0 | 0.027968 | 194 | 194 | [
"Pb",
"Yb"
] |
mp-1080107 | mp-1080107 | UCo | # generated using pymatgen
data_UCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46651343
_cell_length_b 5.46651343
_cell_length_c 5.46651343
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31218600
_cell_length_b 6.31218600
_cell_length_c 6.31218600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCo... | [
[
3.865408716550121,
2.2316947625334054,
-2.3474411307433805
],
[
1.1065943612522573,
2.5467118684335714,
0.7824803765390225
],
[
2.395063933435631,
4.1483724191666465,
-1.0396907669962845
],
[
0.3637504218622327,
4.463389525066812,
-2.861861910011199
],... | [
[
5.153878288733495,
0,
-1.8221711441412274
],
[
-2.5769391443667473,
4.463389525066812,
-1.822171142929386
],
[
0,
0,
5.466513429999999
]
] | [
92,
92,
92,
92,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.268214 | 0 | 0 | 199 | 199 | [
"Co",
"U"
] |
mp-1187739 | mp-1187739 | Y | # generated using pymatgen
data_Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91423768
_cell_length_b 8.91423768
_cell_length_c 8.91423772
_cell_angle_alpha 23.31190661
_cell_angle_beta 23.31190661
_cell_angle_gamma 23.31190540
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y
_ch... | # generated using pymatgen
data_Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60196610
_cell_length_b 3.60196610
_cell_length_c 26.00481153
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y
_... | [
[
0,
0,
0
],
[
1.157133435126846,
0.6870281623480936,
3.3049394985020766
],
[
4.059338414622036,
2.4101626715514293,
7.064740803163292
]
] | [
[
3.5276879355330437,
0,
0.7277212908326831
],
[
1.6887839142158385,
3.0971908338995227,
0.7277212908326831
],
[
0,
0,
8.91423772
]
] | [
39,
39,
39
] | [
1,
1,
1
] | 0 | 0 | 0 | 166 | 166 | [
"Y"
] |
mp-1211955 | mp-1211955 | K2AgF4 | # generated using pymatgen
data_K2AgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16318100
_cell_length_b 6.48302500
_cell_length_c 7.19765512
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.34945378
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2AgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16318100
_cell_length_b 13.00923400
_cell_length_c 6.48302500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.578931290725041,
0.128889020025,
0.35674066440016866
],
[
1.990817638918047,
6.354135979974999,
4.202222184890595
],
[
4.775692103739592,
3.370401520025,
2.882876049535976
],
[
0.7940568259034964,
3.112623479975,
1.6760867997547872
],
[
0,
... | [
[
5.569748929643088,
0,
-2.638692270709237
],
[
-3.9697079075211347e-16,
6.483025,
3.9697079075211347e-16
],
[
0,
0,
7.19765512
]
] | [
19,
19,
19,
19,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.340818 | 0 | 0.014532 | 64 | 64 | [
"Ag",
"F",
"K"
] |
mp-1225069 | mp-1225069 | Er2AlCo3 | # generated using pymatgen
data_Er2AlCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92590857
_cell_length_b 4.92590857
_cell_length_c 4.92590845
_cell_angle_alpha 64.97130445
_cell_angle_beta 64.97130445
_cell_angle_gamma 64.97129564
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er2AlCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29129628
_cell_length_b 5.29129628
_cell_length_c 11.59257182
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.1450949742765024,
1.5787509705227916,
3.368985585142746
],
[
3.645182040492781,
2.682787826726049,
5.724951993691277
],
[
0,
0,
0
],
[
2.231673057108569,
2.0722805237515475e-17,
1.0420072822085056
],
[
0.6634654502760727,
2.1307693986244205... | [
[
4.463346114217138,
0,
2.084014564417011
],
[
1.3269309005521455,
4.261538797248841,
2.0840145644170116
],
[
0,
0,
4.92590845
]
] | [
68,
68,
13,
27,
27,
27
] | [
1,
1,
1
] | -0.340825 | 0 | 0.01337 | 166 | 166 | [
"Al",
"Co",
"Er"
] |
mp-753708 | mp-753708 | TiOF | # generated using pymatgen
data_TiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77031500
_cell_length_b 5.17381400
_cell_length_c 5.70201217
_cell_angle_alpha 87.88234187
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17381400
_cell_length_b 4.77031500
_cell_length_c 5.70201217
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.11765813
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
2.3107071937950003,
1.110447007116196,
3.610176938188725
],
[
0.07445030620500064,
1.110447007116196,
0.7591708531887258
],
[
4.6958646937949995,
4.0598335521490645,
4.75166013290526
],
[
2.4596078062049993,
4.0598335521490645,
1.9006540479052605
],
... | [
[
4.770315,
0,
2.9209754978373033e-16
],
[
-3.1658837687989945e-16,
5.170280559265261,
-0.19118118390601307
],
[
0,
0,
5.70201217
]
] | [
22,
22,
22,
22,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.423541 | 0 | 0.043403 | 14 | 14 | [
"Ti",
"O",
"F"
] |
mp-1291058 | mp-1291058 | Sr2MnMoO6 | # generated using pymatgen
data_Sr2MnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59681505
_cell_length_b 5.69930880
_cell_length_c 9.82922874
_cell_angle_alpha 89.21589423
_cell_angle_beta 73.24384932
_cell_angle_gamma 60.70266057
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2MnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59681505
_cell_length_b 5.69930880
_cell_length_c 9.80907967
_cell_angle_alpha 74.60373039
_cell_angle_beta 73.63928245
_cell_angle_gamma 60.70266057
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.870538744779473,
3.0378914285763328,
3.125184588710371
],
[
1.0100262963073756,
0.6548871528717934,
6.5300428695160955
],
[
2.994830267280004,
1.8462984160441342,
9.635421741843986
],
[
6.810431434870939,
4.272902889535127,
6.47588796844774
],
[
... | [
[
5.370185035249351,
0,
1.5765314431023658
],
[
2.462396311637456,
4.912144861024558,
1.513128569058728
],
[
0,
0,
9.80907967013547
]
] | [
38,
38,
38,
38,
25,
25,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.614023 | 0.8079 | 0.035374 | 1 | 1 | [
"Mn",
"Mo",
"O",
"Sr"
] |
mp-1113496 | mp-1113496 | Cs3SbCl6 | # generated using pymatgen
data_Cs3SbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39871312
_cell_length_b 8.39871312
_cell_length_c 8.39871312
_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_Cs3SbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.87757400
_cell_length_b 11.87757400
_cell_length_c 11.87757400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.4244996403392176,
1.7143801366682092,
4.19935656
],
[
7.273498921017661,
5.1431404100046265,
12.598069680000002
],
[
4.848999280678439,
3.4287602733364184,
8.398713120000002
],
[
0,
0,
0
],
[
3.5135412377860717,
5.317383149575036,
6.085... | [
[
7.273498921017662,
0,
4.199356560000001
],
[
2.424499640339221,
6.857520546672834,
4.199356560000001
],
[
0,
0,
8.39871312
]
] | [
55,
55,
55,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.905052 | 3.5105 | 0.043307 | 225 | 225 | [
"Cl",
"Cs",
"Sb"
] |
mp-1186275 | mp-1186275 | Nd3Lu | # generated using pymatgen
data_Nd3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12418000
_cell_length_b 5.12418000
_cell_length_c 5.12418000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Nd3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12418000
_cell_length_b 5.12418000
_cell_length_c 5.12418000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
-1.5688276588137212e-16,
2.56209,
2.56209
],
[
2.56209,
0,
2.56209
],
[
2.56209,
2.56209,
3.1376553176274424e-16
],
[
0,
0,
0
]
] | [
[
5.12418,
0,
3.1376553176274424e-16
],
[
-3.1376553176274424e-16,
5.12418,
3.1376553176274424e-16
],
[
0,
0,
5.12418
]
] | [
60,
60,
60,
71
] | [
1,
1,
1
] | 0.006234 | 0 | 0.006234 | 221 | 221 | [
"Lu",
"Nd"
] |
mp-15553 | mp-15553 | KGd2CuS4 | # generated using pymatgen
data_KGd2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12085016
_cell_length_b 7.12085016
_cell_length_c 13.81212700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.38310892
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KGd2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99918600
_cell_length_b 13.66866999
_cell_length_c 13.81212700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.999592998773023,
1.482162230628208,
10.359095250000001
],
[
-3.7601915332227434e-16,
5.352172765582464,
3.453031749999999
],
[
-2.656004123229468e-16,
1.833433380763444,
0.8590866751459985
],
[
1.999592998773022,
5.000901615447227,
12.953040324854001
... | [
[
3.9991859975460455,
0,
1.1328771914013129e-15
],
[
-1.9995929987730239,
6.834334996210671,
4.360263177825959e-16
],
[
0,
0,
13.812127
]
] | [
19,
19,
64,
64,
64,
64,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.916862 | 0.9275 | 0 | 63 | 63 | [
"Cu",
"Gd",
"K",
"S"
] |
mp-1218032 | mp-1218032 | TaCu3(SeS)2 | # generated using pymatgen
data_TaCu3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61812295
_cell_length_b 5.61812295
_cell_length_c 5.61486600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.12025734
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TaCu3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86717400
_cell_length_b 8.02251800
_cell_length_c 5.61486600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.0030825614339994984,
0,
1.8875244966612806e-19
],
[
5.537695281696,
0,
2.8090614750000005
],
[
5.537695281696,
2.808524557271848,
-0.05491977358061017
],
[
2.8416892974660004,
0,
1.7400328511565141e-16
],
[
1.412374623372,
4.176843338623807... | [
[
5.614866,
0,
3.4381138372706516e-16
],
[
-3.439450609389706e-16,
5.617049114543696,
-0.10983954716122103
],
[
0,
0,
5.61812295
]
] | [
73,
29,
29,
29,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.812361 | 1.9047 | 0 | 35 | 35 | [
"Cu",
"S",
"Se",
"Ta"
] |
mp-1223638 | mp-1223638 | InGaSb2 | # generated using pymatgen
data_InGaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56380200
_cell_length_b 4.56380200
_cell_length_c 6.39595100
_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_InGaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56380200
_cell_length_b 4.56380200
_cell_length_c 6.39595100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.281901,
2.281901,
3.1979755000000005
],
[
0,
0,
0
],
[
-1.3972613778105722e-16,
2.281901,
1.492066637133
],
[
2.281901,
0,
4.903884362867
]
] | [
[
4.563802,
0,
2.7945227556211444e-16
],
[
-2.7945227556211444e-16,
4.563802,
2.7945227556211444e-16
],
[
0,
0,
6.395951
]
] | [
49,
31,
51,
51
] | [
1,
1,
1
] | -0.221687 | 0 | 0.009227 | 115 | 115 | [
"Ga",
"In",
"Sb"
] |
mp-754139 | mp-754139 | Li2Cr3TeO8 | # generated using pymatgen
data_Li2Cr3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15305148
_cell_length_b 6.15305148
_cell_length_c 6.15305151
_cell_angle_alpha 58.56597456
_cell_angle_beta 58.56597456
_cell_angle_gamma 58.56597448
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Cr3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01920401
_cell_length_b 6.01920401
_cell_length_c 15.23311960
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.144256617860075,
4.2986458834425925,
7.5025962670178545
],
[
0.9052884827272191,
0.6333580857107317,
4.538723427254324
],
[
3.5247725502936467,
2.4660019845766628,
2.9441340921360877
],
[
2.6250186437842578,
7.092764699326464e-17,
1.4720670460680443
... | [
[
5.2500372875685155,
0,
2.9441340921360872
],
[
1.7995078130187778,
4.932003969153325,
2.9441340921360872
],
[
0,
0,
6.15305151
]
] | [
3,
3,
24,
24,
24,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.164974 | 0 | 0.028998 | 166 | 166 | [
"Cr",
"Li",
"O",
"Te"
] |
mp-28859 | mp-28859 | K2HgS2 | # generated using pymatgen
data_K2HgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43125400
_cell_length_b 8.12258200
_cell_length_c 10.83919900
_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_K2HgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43125400
_cell_length_b 8.12258200
_cell_length_c 10.83919900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.573440499999999,
7.723178397896,
9.625176194403002
],
[
1.8578134999999998,
4.460694602104,
9.625176194403002
],
[
3.715627,
2.0306455,
4.294978407755001
],
[
-1.2434117558889882e-16,
2.0306455,
4.294978407755001
],
[
3.7156269999999996,
6.... | [
[
7.431254,
0,
4.550330712375483e-16
],
[
-4.973647023555953e-16,
8.122582,
4.973647023555953e-16
],
[
0,
0,
10.839199
]
] | [
19,
19,
19,
19,
19,
19,
19,
19,
80,
80,
80,
80,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.037249 | 2.1351 | 0 | 57 | 57 | [
"Hg",
"K",
"S"
] |
mp-1540758 | mp-1540758 | MgCoF6 | # generated using pymatgen
data_MgCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39061582
_cell_length_b 5.39061582
_cell_length_c 5.39061555
_cell_angle_alpha 58.21051111
_cell_angle_beta 58.21051111
_cell_angle_gamma 58.21050547
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24415817
_cell_length_b 5.24415817
_cell_length_c 13.38002448
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0814533279598355,
2.150292977713588,
5.246147607167624
],
[
0,
0,
0
],
[
4.941889858664424,
2.895919969493642,
5.177134330238284
],
[
2.4332781062256106,
3.6392117430998985,
4.069314794487213
],
[
2.6995370835234893,
3.2723932640317366,
... | [
[
4.58196603994878,
0,
2.550839832167626
],
[
1.5809406159708916,
4.300585955427177,
2.550839832167626
],
[
0,
0,
5.39061555
]
] | [
12,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.568457 | 0.0078 | 0 | 148 | 148 | [
"Co",
"F",
"Mg"
] |
mp-1189469 | mp-1189469 | Pr7Ni3 | # generated using pymatgen
data_Pr7Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39636800
_cell_length_b 9.95601538
_cell_length_c 9.95601538
_cell_angle_alpha 119.96784393
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr7Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.95601538
_cell_length_b 9.95601538
_cell_length_c 6.39636800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.96884222536,
2.8749848950854,
4.979620954590639
],
[
6.16702622536,
5.7499697901708,
0.0032265291812778973
],
[
1.6014074852159998,
1.0810173204312712,
8.084851264890677
],
[
1.6012731614879994,
6.462747545299953,
4.981644142207027
],
[
1.60127... | [
[
6.396368,
0,
3.9166457986842786e-16
],
[
-5.281261574044987e-16,
8.624954685256201,
-4.973167896228084
],
[
0,
0,
9.95601538
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.181384 | 0 | 0.000963 | 186 | 186 | [
"Ni",
"Pr"
] |
mp-504617 | mp-504617 | Ti3Co5B2 | # generated using pymatgen
data_Ti3Co5B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43748100
_cell_length_b 8.43748100
_cell_length_c 3.05790700
_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_Ti3Co5B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43748100
_cell_length_b 8.43748100
_cell_length_c 3.05790700
_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
],
[
-2.583233524879151e-16,
4.2187405,
4.2187405
],
[
-4.2640144178417714e-16,
6.963664006325,
2.744923506325
],
[
-1.68078089296262e-16,
2.7449235063249997,
1.473816993675
],
[
-3.4856861567956833e-16,
5.692557493675,
6.96366400... | [
[
3.057907,
0,
1.8724280098201429e-16
],
[
-5.166467049758304e-16,
8.437481,
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],
[
0,
0,
8.437481
]
] | [
22,
22,
22,
22,
22,
22,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.556093 | 0 | 0 | 127 | 127 | [
"B",
"Co",
"Ti"
] |
mp-755008 | mp-755008 | Li2FeNiO4 | # generated using pymatgen
data_Li2FeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91082800
_cell_length_b 5.03910200
_cell_length_c 5.05335806
_cell_angle_alpha 70.47135359
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2FeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03910200
_cell_length_b 2.91082800
_cell_length_c 5.05335806
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.52864641
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.4554139999999998,
2.3746125147101362,
-0.8422307561369403
],
[
-1.4540308076775078e-16,
2.3746125147101362,
1.6844482738630595
],
[
1.455414,
0,
2.52667903
],
[
0,
0,
0
],
[
1.455414,
1.0527892076217682,
0.9707127533942757
],
[
... | [
[
2.910828,
0,
1.7823680965342458e-16
],
[
-2.9080616153550157e-16,
4.7492250294202725,
-1.684461512273881
],
[
0,
0,
5.05335806
]
] | [
3,
3,
26,
28,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.67944 | 0 | 0.041969 | 10 | 10 | [
"Fe",
"Li",
"Ni",
"O"
] |
mp-867232 | mp-867232 | TbAl3 | # generated using pymatgen
data_TbAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29882298
_cell_length_b 6.29882298
_cell_length_c 4.62291400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001032
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29882298
_cell_length_b 6.29882298
_cell_length_c 4.62291400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1557285000000013,
3.636626764903653,
6.550218967542076e-7
],
[
3.4671855000000007,
1.8183133824518265,
3.1494118175109476
],
[
3.4671855000000003,
1.595346340555436,
0.0000034367620624158793
],
[
3.4671855000000016,
4.657269704547835,
1.767806450544420... | [
[
4.622914,
0,
2.8307184164167437e-16
],
[
2.0884613102685146e-15,
5.454940147355479,
-3.149410507467154
],
[
0,
0,
6.29882298
]
] | [
65,
65,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.435528 | 0 | 0 | 194 | 194 | [
"Al",
"Tb"
] |
mp-1304294 | mp-1304294 | Li3Mn2CoO6 | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23924799
_cell_length_b 5.25225266
_cell_length_c 5.10120777
_cell_angle_alpha 59.02643615
_cell_angle_beta 101.16203305
_cell_angle_gamma 112.05130355
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25225266
_cell_length_b 8.74760069
_cell_length_c 5.23924799
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.05130355
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.1840388720928343,
2.1272171397663864,
1.6336143132483507
],
[
3.728345097808843,
0.711115889737888,
1.631917332700924
],
[
-1.3448074321854637,
3.533699287032712,
1.634699629661395
],
[
-0.11436861476160358,
2.84935607030781,
-0.9848520062514409
],
... | [
[
5.004711533448436,
0,
-0.987513635185145
],
[
-2.638648234746325,
4.254357701094154,
-0.9843745518459643
],
[
0,
0,
5.23924799
]
] | [
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.003477 | 0.9128 | 0.020599 | 5 | 5 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-1206141 | mp-1206141 | DyRe2SiC | # generated using pymatgen
data_DyRe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79754195
_cell_length_b 5.79754195
_cell_length_c 7.30260300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.20947435
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_DyRe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94582800
_cell_length_b 10.90304600
_cell_length_c 7.30260300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.0229449177867564e-15,
4.975158016495789,
5.476952250000001
],
[
1.9729139999151686,
0.47636498271723215,
1.8256507500000008
],
[
-3.0111545764316946e-16,
1.8949930067104401,
6.858392962113
],
[
1.972913999915169,
3.5565299925025817,
0.44421003788700214... | [
[
3.945827999830337,
0,
1.117762100823365e-15
],
[
-1.9729139999151675,
5.451522999213021,
3.5499705959950024e-16
],
[
0,
0,
7.302603
]
] | [
66,
66,
75,
75,
75,
75,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.465171 | 0 | 0 | 63 | 63 | [
"C",
"Dy",
"Re",
"Si"
] |
mp-1101908 | mp-1101908 | Nd3Ni2Sn7 | # generated using pymatgen
data_Nd3Ni2Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.93778962
_cell_length_b 13.93778962
_cell_length_c 4.61735900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.63943895
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nd3Ni2Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68728200
_cell_length_b 27.47867001
_cell_length_c 4.61735900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.308679500000001,
2.310270833219026,
-0.3940835161283352
],
[
4.617359000000002,
3.7654965694386906,
8.137015696463806
],
[
4.617359,
0.8550450969993614,
5.012606891279529
],
[
2.3086795000000015,
2.904010437356315,
3.0866489525666823
],
[
2.308... | [
[
4.617359,
0,
2.8273169599321123e-16
],
[
1.769006119621249e-15,
4.620541666438052,
-0.7881670322566708
],
[
0,
0,
13.937789620000002
]
] | [
60,
60,
60,
28,
28,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.58463 | 0 | 0 | 65 | 65 | [
"Nd",
"Ni",
"Sn"
] |
mp-1069477 | mp-1069477 | GdSi3Ir | # generated using pymatgen
data_GdSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74558438
_cell_length_b 5.74558438
_cell_length_c 5.74558438
_cell_angle_alpha 136.99800051
_cell_angle_beta 136.99800051
_cell_angle_gamma 62.44112671
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_GdSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21171400
_cell_length_b 4.21171400
_cell_length_c 9.82699801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.002184948583040126,
0.0025549626534193126,
0.005546531305652051
],
[
1.936073007847387,
2.2639407937282474,
-0.8308282015676517
],
[
0.4737432335605289,
2.845086405026148,
1.202605725219392
],
[
2.7371049197800583,
0.9095086372842431,
1.202605725142530... | [
[
3.9186257642802316,
0,
-1.5436667242798534
],
[
-0.6080976081588283,
3.871155535483809,
-1.5436667241261293
],
[
0,
0,
5.74558438
]
] | [
64,
14,
14,
14,
77
] | [
1,
1,
1
] | -0.810648 | 0 | 0 | 107 | 107 | [
"Gd",
"Ir",
"Si"
] |
mp-1247182 | mp-1247182 | MgTiCrS4 | # generated using pymatgen
data_MgTiCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19649601
_cell_length_b 7.29966823
_cell_length_c 7.29959694
_cell_angle_alpha 60.79275890
_cell_angle_beta 60.50251837
_cell_angle_gamma 60.50492609
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgTiCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19649601
_cell_length_b 7.38692539
_cell_length_c 10.33933145
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
7.326716433022019,
5.263311310958543,
12.608338650060519
],
[
1.0511317755294758,
0.7474752204254277,
1.7969611774455607
],
[
4.189246801242846,
3.0054203135010855,
7.202390540271783
],
[
1.0573010040041064,
3.0055285047374873,
5.43076196905732
],
[
... | [
[
6.263667047377052,
0,
3.5434488766664543
],
[
2.1141366068201526,
6.010624244529368,
3.562018931287434
],
[
0,
0,
7.29959694
]
] | [
12,
12,
22,
22,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.392764 | 0 | 0.059195 | 74 | 74 | [
"Cr",
"Mg",
"S",
"Ti"
] |
mp-22585 | mp-22585 | GeRh2 | # generated using pymatgen
data_GeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06254400
_cell_length_b 5.53218300
_cell_length_c 7.67231000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06254400
_cell_length_b 5.53218300
_cell_length_c 7.67231000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
3.0469079999999997,
4.353180755589,
0.7989713464700005
],
[
1.015636,
1.179002244411,
6.87333865353
],
[
3.046908,
1.587089255589,
3.0371836535300005
],
[
1.0156359999999998,
3.945093744411,
4.635126346470001
],
[
3.046908,
2.603898958806,
... | [
[
4.062544,
0,
2.4875907529976423e-16
],
[
-3.387485101623701e-16,
5.532183,
3.387485101623701e-16
],
[
0,
0,
7.67231
]
] | [
32,
32,
32,
32,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.45806 | 0 | 0 | 62 | 62 | [
"Ge",
"Rh"
] |
mp-20860 | mp-20860 | Mn3SnC | # generated using pymatgen
data_Mn3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89346300
_cell_length_b 3.89346300
_cell_length_c 3.89346300
_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_Mn3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89346300
_cell_length_b 3.89346300
_cell_length_c 3.89346300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1920292501371628e-16,
1.9467315,
1.9467315000000003
],
[
1.9467314999999998,
1.9467315,
2.3840585002743256e-16
],
[
1.9467315,
0,
1.9467315000000003
],
[
0,
0,
0
],
[
1.9467314999999998,
1.9467315,
1.9467315000000003
]
] | [
[
3.893463,
0,
2.3840585002743256e-16
],
[
-2.3840585002743256e-16,
3.893463,
2.3840585002743256e-16
],
[
0,
0,
3.893463
]
] | [
25,
25,
25,
50,
6
] | [
1,
1,
1
] | -0.016618 | 0 | 0.054848 | 221 | 221 | [
"Mn",
"Sn",
"C"
] |
mp-639675 | mp-639675 | EuCu | # generated using pymatgen
data_EuCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62690100
_cell_length_b 3.62690100
_cell_length_c 3.62690100
_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_EuCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62690100
_cell_length_b 3.62690100
_cell_length_c 3.62690100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | [
[
1.8134504999999999,
1.8134505,
1.8134505000000003
],
[
0,
0,
0
]
] | [
[
3.626901,
0,
2.2208363502371675e-16
],
[
-2.2208363502371675e-16,
3.626901,
2.2208363502371675e-16
],
[
0,
0,
3.626901
]
] | [
63,
29
] | [
1,
1,
1
] | -0.062467 | 0 | 0.071705 | 221 | 221 | [
"Cu",
"Eu"
] |
mp-1183824 | mp-1183824 | Ce3Th | # generated using pymatgen
data_Ce3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85898803
_cell_length_b 5.85898803
_cell_length_c 5.85898803
_cell_angle_alpha 131.22039985
_cell_angle_beta 131.22039985
_cell_angle_gamma 71.46314308
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83884800
_cell_length_b 4.83884800
_cell_length_c 9.51220600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.078766955226535,
1.0782215850796883,
0.9313289861424057
],
[
0.4222696669890338,
3.2346647552390646,
0.9313289859717993
],
[
1.7505183111077844,
2.1564431701593767,
-1.9981650289428976
],
[
0,
0,
0
]
] | [
[
4.407015599345286,
0,
-1.998165028772291
],
[
-0.9059789771297169,
4.3128863403187525,
-1.998165029113504
],
[
0,
0,
5.85898803
]
] | [
58,
58,
58,
90
] | [
1,
1,
1
] | 0.003974 | 0 | 0.007273 | 139 | 139 | [
"Ce",
"Th"
] |
mp-1190391 | mp-1190391 | Zr5InPb3 | # generated using pymatgen
data_Zr5InPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98278028
_cell_length_b 8.98278028
_cell_length_c 6.02923600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000206
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr5InPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98278028
_cell_length_b 8.98278028
_cell_length_c 6.02923600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.029236000000001,
2.5931052525371414,
4.491390233231944
],
[
6.029236000000002,
5.186210505074283,
1.8646388603658227e-7
],
[
3.014618000000002,
5.186210505074283,
1.8646388603658227e-7
],
[
3.014618000000001,
2.5931052525371414,
4.491390233231944
],
... | [
[
6.029236,
0,
3.691842284351996e-16
],
[
2.978364480866028e-15,
7.779315757611423,
-4.49138986030417
],
[
0,
0,
8.98278028
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
49,
49,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.286235 | 0 | 0 | 193 | 193 | [
"In",
"Pb",
"Zr"
] |
mp-1105082 | mp-1105082 | Tb(CrGe)6 | # generated using pymatgen
data_Tb(CrGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11591804
_cell_length_b 5.11658498
_cell_length_c 8.32722800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99568774
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb(CrGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11625151
_cell_length_b 5.11625151
_cell_length_c 8.32722800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.1158157216392,
0,
3.132533674266577e-16
],
[
2.55789762898352,
0,
2.085995595684
],
[
1.2789206945250242,
2.215646984217717,
2.0855542526
],
[
3.8368797145249536,
2.215638121647505,
2.0855542526000006
],
[
2.55789762898352,
0,
6.2412324... | [
[
5.11591804,
0,
3.132596326193101e-16
],
[
-2.5579589848351025,
4.431285105865222,
3.1330047091612113e-16
],
[
0,
0,
8.327228
]
] | [
65,
24,
24,
24,
24,
24,
24,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.190978 | 0 | 0.026395 | 191 | 191 | [
"Cr",
"Ge",
"Tb"
] |
mp-1218236 | mp-1218236 | SrIn3Au | # generated using pymatgen
data_SrIn3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26003660
_cell_length_b 7.26003660
_cell_length_c 7.26003660
_cell_angle_alpha 143.21271770
_cell_angle_beta 143.21271770
_cell_angle_gamma 53.00619793
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrIn3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58171800
_cell_length_b 4.58171800
_cell_length_c 12.99416200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.861808739552762,
4.315302947388409,
4.353291869618309
],
[
0.6537683292727541,
3.159635049977444,
1.9660285784867069
],
[
3.0679661929769115,
0.9991446919527948,
1.9660285782354014
],
[
1.490283873999111,
1.6652886840425352,
4.4816191864880635
],
[... | [
[
4.347642780100684,
0,
-1.4457323696831854
],
[
-0.480752947307632,
4.320980716049299,
-1.445732369180574
],
[
0,
0,
7.2600366
]
] | [
38,
49,
49,
49,
79
] | [
1,
1,
1
] | -0.419197 | 0 | 0 | 107 | 107 | [
"Au",
"In",
"Sr"
] |
mvc-15159 | mvc-15159 | MgCoO2 | # generated using pymatgen
data_MgCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01138200
_cell_length_b 7.39423500
_cell_length_c 7.40976244
_cell_angle_alpha 71.05451135
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39423500
_cell_length_b 3.01138200
_cell_length_c 7.40976244
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.94548865
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7528454999999998,
2.1778999324453467,
6.191151952945273
],
[
2.2585364999999995,
4.815773785307285,
-1.1820642441075548
],
[
2.2585365,
3.06952339472163,
1.2603682119302348
],
[
0.7528454999999994,
3.924150323031001,
3.748719496907485
],
[
2.25... | [
[
3.011382,
0,
1.8439396636549772e-16
],
[
-4.282390066363365e-16,
6.993673717752632,
-2.4006747311622805
],
[
0,
0,
7.40976244
]
] | [
12,
12,
12,
12,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.124953 | 1.6075 | 0.043921 | 11 | 11 | [
"Co",
"Mg",
"O"
] |
mp-19100 | mp-19100 | Sr2CaMoO6 | # generated using pymatgen
data_Sr2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81094700
_cell_length_b 6.13299000
_cell_length_c 8.33586300
_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_Sr2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81094700
_cell_length_b 6.13299000
_cell_length_c 8.33586300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.9054734999999994,
4.92573545046,
6.406035692733001
],
[
-7.392302099251204e-17,
1.20725454954,
2.2381041927329997
],
[
2.9054734999999994,
4.92573545046,
1.9298273072670005
],
[
-7.392302099251204e-17,
1.20725454954,
6.097758807267
],
[
-2.7101... | [
[
5.810947,
0,
3.558178821782457e-16
],
[
-3.755373286351363e-16,
6.13299,
3.755373286351363e-16
],
[
0,
0,
8.335863
]
] | [
38,
38,
38,
38,
20,
20,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.855156 | 2.2556 | 0.064925 | 59 | 59 | [
"Ca",
"Mo",
"O",
"Sr"
] |
mp-19043 | mp-19043 | LiV(SiO3)2 | # generated using pymatgen
data_LiV(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62470558
_cell_length_b 6.62470558
_cell_length_c 5.36607803
_cell_angle_alpha 74.41922341
_cell_angle_beta 74.41922341
_cell_angle_gamma 83.73454912
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiV(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86674200
_cell_length_b 8.84275400
_cell_length_c 5.36607803
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.14203143
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.5159776452877507,
4.7415154014888845,
2.596349915253785
],
[
4.298566939675054,
1.6346772667388916,
6.19265308855961
],
[
1.4532645141482816,
0.623967838320102,
6.407496934090604
],
[
5.361280070814523,
5.752224829907674,
2.3815060697227897
],
[
... | [
[
5.168889356638945,
0,
1.4413105990289916
],
[
1.645655228323859,
6.376192668227776,
0.7229868247844027
],
[
0,
0,
6.62470558
]
] | [
3,
3,
23,
23,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.966782 | 2.0567 | 0.007665 | 15 | 15 | [
"Li",
"O",
"Si",
"V"
] |
mp-10348 | mp-10348 | LaSc3(BO3)4 | # generated using pymatgen
data_LaSc3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31632776
_cell_length_b 6.31632776
_cell_length_c 6.31632834
_cell_angle_alpha 103.21937806
_cell_angle_beta 103.21937806
_cell_angle_gamma 103.21937412
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_LaSc3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90145636
_cell_length_b 9.90145636
_cell_length_c 8.05899920
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.162959846399157,
2.936247278414512,
1.7137455035224218
],
[
4.941426781139324,
2.936247278414512,
-1.7930256388245371
],
[
2.9867167087514774,
0.28270188796574836,
5.22051664586938
],
[
-1.4392639506933291,
5.589792668863275,
1.7137455035224218
],
... | [
[
6.148955284247702,
0,
-1.4444186664775782
],
[
-1.8230355914493876,
5.872494556829024,
-1.4444186664775782
],
[
0,
0,
6.31632834
]
] | [
57,
21,
21,
21,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.471816 | 4.1792 | 0.000219 | 155 | 155 | [
"B",
"La",
"O",
"Sc"
] |
mp-62 | mp-62 | Pa | # generated using pymatgen
data_Pa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19250814
_cell_length_b 3.19250814
_cell_length_c 3.19250814
_cell_angle_alpha 104.35496465
_cell_angle_beta 104.35496465
_cell_angle_gamma 120.27448072
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_Pa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91540400
_cell_length_b 3.91540400
_cell_length_c 3.17925400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa
_... | [
[
0,
0,
0
]
] | [
[
2.7571144521967996,
0,
1.583027440689257
],
[
1.3785572257779546,
2.7686087169677096,
0.7915137201606414
],
[
0,
0,
3.19250814
]
] | [
91
] | [
1,
1,
1
] | 0.027449 | 0 | 0.027449 | 139 | 139 | [
"Pa"
] |
mp-626540 | mp-626540 | Mo(HO2)2 | # generated using pymatgen
data_Mo(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72965000
_cell_length_b 6.54214840
_cell_length_c 7.67760032
_cell_angle_alpha 66.45686415
_cell_angle_beta 80.96725418
_cell_angle_gamma 76.74100211
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mo(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72965000
_cell_length_b 6.54214840
_cell_length_c 7.67760032
_cell_angle_alpha 66.45686415
_cell_angle_beta 80.96725418
_cell_angle_gamma 76.74100211
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.099114781048164,
0.9223731896660051,
6.6705271743586785
],
[
3.6881672174521305,
4.972741275425039,
4.205815863143024
],
[
2.821061608384889,
4.608694376747807,
7.509345198766312
],
[
1.683543586138339,
3.9395399338153223,
8.345270138646878
],
[
... | [
[
3.6833977655648447,
0,
0.5855510422942737
],
[
1.1038842329354503,
5.895114465091044,
2.613191675207429
],
[
0,
0,
7.67760032
]
] | [
42,
42,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.617372 | 3.1923 | 0.031654 | 2 | 2 | [
"H",
"Mo",
"O"
] |
mp-1188584 | mp-1188584 | Ce2Co3Ge5 | # generated using pymatgen
data_Ce2Co3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83159100
_cell_length_b 8.15751727
_cell_length_c 8.15751727
_cell_angle_alpha 73.86183902
_cell_angle_beta 69.05714219
_cell_angle_gamma 69.05714219
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2Co3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83159100
_cell_length_b 9.80291600
_cell_length_c 11.66515000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8868041744912367,
2.96193193739977,
8.772167150563611
],
[
4.813796279017967,
4.542880773439816,
3.7371933921990252
],
[
6.685885366708509,
6.543821443216577,
7.003159082302833
],
[
1.0147150868006953,
0.9609912676230089,
5.5062014604598035
],
[
... | [
[
5.446340758190777,
0,
2.0844246057247835
],
[
2.254259695318427,
7.504812710839586,
2.2674186670378536
],
[
0,
0,
8.15751727
]
] | [
58,
58,
58,
58,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.601483 | 0 | 0 | 72 | 72 | [
"Ce",
"Co",
"Ge"
] |
mp-11006 | mp-11006 | BaPS3 | # generated using pymatgen
data_BaPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92195300
_cell_length_b 6.85668000
_cell_length_c 12.01375487
_cell_angle_alpha 56.65470227
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85668000
_cell_length_b 7.92195300
_cell_length_c 12.01375487
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.34529773
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7210084623136233,
0.8105187772890008,
2.3802451205591573
],
[
6.560747092512027,
4.7714952772890005,
2.380219422156884
],
[
3.133495240903477,
7.111434222711,
7.486166844234922
],
[
0.29375661070507186,
3.150457722711,
7.486192542637194
],
[
0.... | [
[
6.854503703217099,
0,
-0.17274143968099873
],
[
-4.850797192222886e-16,
7.921953,
4.850797192222886e-16
],
[
0,
0,
10.039153404475076
]
] | [
56,
56,
56,
56,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.475067 | 3.1164 | 0 | 14 | 14 | [
"Ba",
"P",
"S"
] |
mp-867158 | mp-867158 | SmCd3 | # generated using pymatgen
data_SmCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14622982
_cell_length_b 5.14622982
_cell_length_c 5.14622982
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27786801
_cell_length_b 7.27786801
_cell_length_c 7.27786801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
4.456765757833019,
3.1514092895237296,
7.7193447299999995
],
[
1.4855885859443394,
1.0504697631745756,
2.5731149099999984
],
[
2.9711771718886792,
2.1009395263491526,
5.1462298199999985
]
] | [
[
4.456765757833019,
0,
2.5731149100000006
],
[
1.4855885859443396,
4.201879052698306,
2.57311491
],
[
0,
0,
5.146229819999999
]
] | [
62,
48,
48,
48
] | [
1,
1,
1
] | -0.296354 | 0 | 0.000039 | 225 | 225 | [
"Sm",
"Cd"
] |
mp-7483 | mp-7483 | KHgF3 | # generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60115000
_cell_length_b 4.60115000
_cell_length_c 4.60115000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60115000
_cell_length_b 4.60115000
_cell_length_c 4.60115000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
2.300575,
2.300575,
2.3005750000000003
],
[
0,
0,
0
],
[
2.300575,
0,
1.4086959049742108e-16
],
[
-1.4086959049742108e-16,
2.300575,
1.4086959049742108e-16
],
[
0,
0,
2.300575
]
] | [
[
4.60115,
0,
2.8173918099484217e-16
],
[
-2.8173918099484217e-16,
4.60115,
2.8173918099484217e-16
],
[
0,
0,
4.60115
]
] | [
19,
80,
9,
9,
9
] | [
1,
1,
1
] | -2.205356 | 1.1609 | 0 | 221 | 221 | [
"K",
"Hg",
"F"
] |
mp-567478 | mp-567478 | MnSbSe2Br | # generated using pymatgen
data_MnSbSe2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98378100
_cell_length_b 10.10298500
_cell_length_c 13.01489300
_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_MnSbSe2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98378100
_cell_length_b 10.10298500
_cell_length_c 13.01489300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.9878357499999995,
10.02876847219,
3.4208865356920013
],
[
2.9878357499999995,
4.97727597219,
3.086559964308001
],
[
0.9959452499999997,
5.12570902781,
9.928333035692
],
[
0.99594525,
0.07421652781,
9.594006464308
],
[
0.9959452499999998,
3.... | [
[
3.983781,
0,
2.439362325077021e-16
],
[
-6.186294121041861e-16,
10.102985,
6.186294121041861e-16
],
[
0,
0,
13.014893
]
] | [
25,
25,
25,
25,
51,
51,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.748833 | 0.6442 | 0.007706 | 62 | 62 | [
"Br",
"Mn",
"Sb",
"Se"
] |
mp-1102036 | mp-1102036 | NiP | # generated using pymatgen
data_NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87888112
_cell_length_b 5.87888112
_cell_length_c 4.96948800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.60837759
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | # generated using pymatgen
data_NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91364600
_cell_length_b 10.16236999
_cell_length_c 4.96948800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | [
[
0.5690958267839994,
1.519390583534766,
2.6080455618612732
],
[
0.5690958267839993,
3.01817778812405,
0.03243820822757373
],
[
3.053839826784,
3.591842099541836,
0.36626266655173595
],
[
3.053839826784,
2.0930548949525516,
2.941870020185436
],
[
3... | [
[
4.969488,
0,
3.042933786300591e-16
],
[
-3.129727372513549e-16,
5.111232683076602,
-2.9045728915869904
],
[
0,
0,
5.87888112
]
] | [
28,
28,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.413025 | 0 | 0.037818 | 36 | 36 | [
"Ni",
"P"
] |
mp-866176 | mp-866176 | Li2PdAu | # generated using pymatgen
data_Li2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31383785
_cell_length_b 4.31383785
_cell_length_c 4.31383785
_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_Li2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10068799
_cell_length_b 6.10068799
_cell_length_c 6.10068799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2452977219689463,
0.8805584638004028,
2.156918924999999
],
[
3.735893165906844,
2.64167539140121,
6.470756774999999
],
[
0,
0,
0
],
[
2.490595443937896,
1.761116927600806,
4.313837849999999
]
] | [
[
3.7358931659068446,
0,
2.1569189249999994
],
[
1.2452977219689476,
3.522233855201613,
2.1569189249999994
],
[
0,
0,
4.31383785
]
] | [
3,
3,
46,
79
] | [
1,
1,
1
] | -0.506661 | 0 | 0 | 225 | 225 | [
"Li",
"Pd",
"Au"
] |
mp-755337 | mp-755337 | Li4NbFe3O8 | # generated using pymatgen
data_Li4NbFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16308900
_cell_length_b 5.75137864
_cell_length_c 6.60304503
_cell_angle_alpha 89.22178469
_cell_angle_beta 89.80317524
_cell_angle_gamma 89.81296134
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4NbFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16308900
_cell_length_b 5.75137864
_cell_length_c 6.60304503
_cell_angle_alpha 89.22178469
_cell_angle_beta 89.80317524
_cell_angle_gamma 89.81296134
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.021839763550164183,
0.4877384064578943,
2.566728315854401
],
[
2.6216148684089022,
2.451366835947364,
5.765228094825052
],
[
0.02702305678959273,
3.235904977788128,
0.8725284824419108
],
[
2.627495732055558,
5.210937280078687,
4.191525929856974
],
... | [
[
5.1630585355469805,
0,
0.01773641554752165
],
[
0.018506764839960645,
5.750818356575653,
0.07811523523571667
],
[
0,
0,
6.60304503
]
] | [
3,
3,
3,
3,
41,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.158895 | 2.5106 | 0.056269 | 1 | 1 | [
"Fe",
"Li",
"Nb",
"O"
] |
mp-1220781 | mp-1220781 | NaLi3V4O12 | # generated using pymatgen
data_NaLi3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84307872
_cell_length_b 6.84307872
_cell_length_c 5.92263809
_cell_angle_alpha 75.01420117
_cell_angle_beta 75.01420117
_cell_angle_gamma 82.15137507
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaLi3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31720399
_cell_length_b 8.99256400
_cell_length_c 5.92263809
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.06070491
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.848297127920268,
4.697428461516626,
4.1640273959098675
],
[
4.310337472976388,
6.042133013779052,
2.1929690342988986
],
[
0.13665831451429689,
0.5695584548032306,
6.332556834510578
],
[
3.2916641935450377,
1.796551754824169,
5.99848211384577
],
[
... | [
[
5.721208853330219,
0,
1.5314735393387555
],
[
1.5816385370218249,
6.591882860586222,
0.9344657610816489
],
[
0,
0,
6.84307872
]
] | [
11,
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.393459 | 3.0399 | 0.021836 | 5 | 5 | [
"Li",
"Na",
"O",
"V"
] |
mp-20488 | mp-20488 | CrF4 | # generated using pymatgen
data_CrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62436400
_cell_length_b 8.62436400
_cell_length_c 3.86360900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr... | # generated using pymatgen
data_CrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62436400
_cell_length_b 8.62436400
_cell_length_c 3.86360900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr... | [
[
1.9318044999999995,
5.434936202976,
3.1894277970240004
],
[
1.9318044999999995,
3.189427797024,
5.434936202976
],
[
3.863609,
1.122754202976,
1.1227542029760003
],
[
3.8636089999999994,
7.501609797023999,
7.501609797024001
],
[
1.9318044999999995... | [
[
3.863609,
0,
2.365778197503453e-16
],
[
-5.280899883640832e-16,
8.624364,
5.280899883640832e-16
],
[
0,
0,
8.624364
]
] | [
24,
24,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.60253 | 1.0142 | 0.006119 | 136 | 136 | [
"Cr",
"F"
] |
mp-1212682 | mp-1212682 | Fe3SiNi | # generated using pymatgen
data_Fe3SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10996700
_cell_length_b 6.10996700
_cell_length_c 6.10996700
_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_Fe3SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10996700
_cell_length_b 6.10996700
_cell_length_c 6.10996700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7471878644299998,
1.261604316061,
2.771914838857
],
[
2.3077956355699993,
4.848362683939,
5.826898338857001
],
[
5.36277913557,
4.316587816061,
0.2830686611430006
],
[
2.771914838857,
0.74718786443,
1.2616043160610002
],
[
3.8021713644300004,
... | [
[
6.109967,
0,
3.741275764722978e-16
],
[
-3.741275764722978e-16,
6.109967,
3.741275764722978e-16
],
[
0,
0,
6.109967
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.257593 | 0 | 0.022206 | 198 | 198 | [
"Fe",
"Ni",
"Si"
] |
mp-971909 | mp-971909 | ZnPd3 | # generated using pymatgen
data_ZnPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58187117
_cell_length_b 5.58187117
_cell_length_c 4.49386300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999022
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58187117
_cell_length_b 5.58187117
_cell_length_c 4.49386300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1234657500000014,
3.2226951401770836,
-5.500921215267441e-7
],
[
3.3703972500000003,
1.6113475700885413,
2.7909353099539405
],
[
3.3703972500000012,
4.020613509366519,
-1.3820412876919197
],
[
3.3703972500000003,
1.6268535677555036,
-0.0000030686284135... | [
[
4.493863,
0,
2.751697469378361e-16
],
[
1.8507464609798968e-15,
4.834042710265625,
-2.7909364101381815
],
[
0,
0,
5.58187117
]
] | [
30,
30,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.318896 | 0 | 0.027753 | 194 | 194 | [
"Zn",
"Pd"
] |
mp-571041 | mp-571041 | DyB2Rh2C | # generated using pymatgen
data_DyB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79650073
_cell_length_b 5.79650073
_cell_length_c 5.79650073
_cell_angle_alpha 141.59811092
_cell_angle_beta 141.59811092
_cell_angle_gamma 55.43464232
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_DyB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81273200
_cell_length_b 3.81273200
_cell_length_c 10.26274000
_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
],
[
2.0423974200895954,
2.3071339894429936,
0.0681544590106356
],
[
1.12154471689018,
1.2669199008800374,
3.220466780323742
],
[
0.5726399352187135,
2.6805404177422734,
1.6443106196716082
],
[
2.5913022017610623,
0.893513472580758,
... | [
[
3.600633335032237,
0,
-1.2539397453416488
],
[
-0.43669119805246115,
3.5740538903230323,
-1.2539397453239731
],
[
0,
0,
5.79650073
]
] | [
66,
5,
5,
45,
45,
6
] | [
1,
1,
1
] | -0.588259 | 0 | 0.01965 | 139 | 139 | [
"Dy",
"B",
"Rh",
"C"
] |
mp-864757 | mp-864757 | YbN2 | # generated using pymatgen
data_YbN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11262000
_cell_length_b 4.11262000
_cell_length_c 4.74192500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11262000
_cell_length_b 4.11262000
_cell_length_c 4.74192500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
2.05631,
2.05631,
2.5182534595546936e-16
],
[
0,
0,
2.3709625
],
[
3.6733346073199993,
3.6733346073199997,
4.498537469051637e-16
],
[
0.43928539268,
0.43928539268,
5.379694500577501e-17
],
[
1.6170246073199996,
2.49559539268,
2.3709625000... | [
[
4.11262,
0,
2.5182534595546936e-16
],
[
-2.5182534595546936e-16,
4.11262,
2.5182534595546936e-16
],
[
0,
0,
4.741925
]
] | [
70,
70,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.884074 | 0 | 0 | 136 | 136 | [
"N",
"Yb"
] |
mp-1112238 | mp-1112238 | K2CuBiCl6 | # generated using pymatgen
data_K2CuBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40073089
_cell_length_b 7.40073089
_cell_length_c 7.40073089
_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_K2CuBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.46621400
_cell_length_b 10.46621400
_cell_length_c 10.46621400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.136406985770739,
1.5106678670128018,
3.7003654449999996
],
[
6.409220957312217,
4.532003601038405,
11.101096334999998
],
[
4.272813971541478,
3.0213357340256035,
7.400730889999998
],
[
0,
0,
0
],
[
3.2498040320331025,
4.468090264920828,
... | [
[
6.409220957312218,
0,
3.700365444999999
],
[
2.136406985770738,
6.042671468051207,
3.7003654450000005
],
[
0,
0,
7.400730889999998
]
] | [
19,
19,
29,
83,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.60573 | 1.1971 | 0 | 225 | 225 | [
"Bi",
"Cl",
"Cu",
"K"
] |
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