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-768383 | mp-768383 | SmBiO4 | # generated using pymatgen
data_SmBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78680736
_cell_length_b 6.78680736
_cell_length_c 5.35300620
_cell_angle_alpha 69.51892275
_cell_angle_beta 69.51892275
_cell_angle_gamma 114.31929759
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36097200
_cell_length_b 11.40434600
_cell_length_c 5.35300620
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.18150460
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7446137931002073,
0.6919293723729396,
0.8461933328915352
],
[
1.8342527408444702,
4.351949360791324,
1.9487585091075814
],
[
0.18109555375167696,
2.0220708086106205,
4.309540495001748
],
[
3.3977709801930005,
3.0218079245536433,
-1.5145886530026325
]... | [
[
5.014630896962435,
0,
-1.873006231828439
],
[
-1.4357643630177577,
5.043878733164264,
-2.118849286172447
],
[
0,
0,
6.786807360000001
]
] | [
62,
62,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.432771 | 0.6471 | 0 | 15 | 15 | [
"Bi",
"O",
"Sm"
] |
mp-1223958 | mp-1223958 | HoTiCo11 | # generated using pymatgen
data_HoTiCo11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68800300
_cell_length_b 6.34023897
_cell_length_c 6.34023897
_cell_angle_alpha 97.60097488
_cell_angle_beta 111.69725921
_cell_angle_gamma 68.30274079
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_HoTiCo11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68800300
_cell_length_b 8.30989200
_cell_length_c 8.35241600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.505926269981836,
5.845432610261924,
2.6697721308407854
],
[
5.155295729258006,
2.1734453656111388,
6.064229685870209
],
[
3.8559935418327047,
4.562187570805821,
2.9894461069489857
],
[
2.6526152419692117,
1.290538045377366,
6.013823565007178
],
[
... | [
[
4.355858940999706,
0,
1.733166181911566
],
[
2.16681245563931,
5.8909579331694575,
0.894521441006772
],
[
0,
0,
6.340239339874175
]
] | [
67,
22,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.141975 | 0 | 0.012047 | 44 | 44 | [
"Co",
"Ho",
"Ti"
] |
mp-29749 | mp-29749 | Ga3Ni5Ge2 | # generated using pymatgen
data_Ga3Ni5Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37413871
_cell_length_b 6.37413871
_cell_length_c 11.15499100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.32751200
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ga3Ni5Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90476600
_cell_length_b 12.13554200
_cell_length_c 11.15499100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.9523830003911609,
4.020153134191176,
0.2589184961010022
],
[
-1.666680488117868e-16,
2.0476178662754747,
10.896072503899001
],
[
-1.666680488117868e-16,
2.0476178662754747,
5.836413996101002
],
[
1.9523830003911609,
4.020153134191176,
5.318577003899001... | [
[
3.904766000782322,
0,
1.1061301831822793e-15
],
[
-1.952383000391161,
6.067771000466651,
3.9030342842613693e-16
],
[
0,
0,
11.154991
]
] | [
31,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.361095 | 0 | 0.000612 | 63 | 63 | [
"Ga",
"Ge",
"Ni"
] |
mp-1104799 | mp-1104799 | Tm(Fe2Si)2 | # generated using pymatgen
data_Tm(Fe2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04011700
_cell_length_b 7.04011700
_cell_length_c 3.76160100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tm(Fe2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04011700
_cell_length_b 7.04011700
_cell_length_c 3.76160100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8808004999999999,
3.5200585,
3.5200585000000006
],
[
0,
0,
0
],
[
1.8808004999999999,
4.556574925910001,
6.433561639631001
],
[
1.8808004999999999,
2.48354207409,
0.6065553603690003
],
[
3.761601,
1.0365164259100001,
4.126613860369001
... | [
[
3.761601,
0,
2.3033163121597415e-16
],
[
-4.3108283748364334e-16,
7.040117,
4.3108283748364334e-16
],
[
0,
0,
7.040117
]
] | [
69,
69,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.45346 | 0 | 0.011079 | 136 | 136 | [
"Fe",
"Si",
"Tm"
] |
mp-7204 | mp-7204 | CaZnSO | # generated using pymatgen
data_CaZnSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77892024
_cell_length_b 3.77892024
_cell_length_c 11.51509400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000426
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaZnSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77892024
_cell_length_b 3.77892024
_cell_length_c 11.51509400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8894599983378932,
1.090880332318945,
8.384554484784001
],
[
8.181603665824917e-18,
2.1817606646378906,
2.6270074847840017
],
[
0,
0,
5.7510755171720005
],
[
0,
0,
11.508622517172
],
[
8.181603665824917e-18,
2.1817606646378906,
10.564534... | [
[
3.778919996675787,
0,
1.0704809116133221e-15
],
[
-1.8894599983378935,
3.2726409969568353,
2.313921288074574e-16
],
[
0,
0,
11.515094
]
] | [
20,
20,
30,
30,
16,
16,
8,
8
] | [
1,
1,
1
] | -2.174332 | 2.6853 | 0.010242 | 186 | 186 | [
"Ca",
"Zn",
"S",
"O"
] |
mp-13548 | mp-13548 | Cs2Pt | # generated using pymatgen
data_Cs2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83628382
_cell_length_b 5.83628382
_cell_length_c 8.21469200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999796
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83628382
_cell_length_b 5.83628382
_cell_length_c 8.21469200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.900007641418886e-16,
3.3695799999108527,
6.1610190000000005
],
[
2.918141999979707,
1.6847899999554259,
2.053673000000002
],
[
0,
0,
0
],
[
0,
0,
4.107346
],
[
-2.900007641418886e-16,
3.3695799999108527,
2.0536730000000016
],
[
... | [
[
5.836283999959412,
0,
1.6532847009745294e-15
],
[
-2.9181419999797056,
5.054369999866278,
3.5736931495392436e-16
],
[
0,
0,
8.214692
]
] | [
55,
55,
55,
55,
78,
78
] | [
1,
1,
1
] | 0.040926 | 1.7863 | 0.040926 | 194 | 194 | [
"Cs",
"Pt"
] |
mp-1283043 | mp-1283043 | CoO2 | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81464258
_cell_length_b 4.93760898
_cell_length_c 10.29481765
_cell_angle_alpha 89.82556036
_cell_angle_beta 89.90652404
_cell_angle_gamma 89.99541646
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82814789
_cell_length_b 2.82814789
_cell_length_c 10.29481765
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.404051451611239,
2.4735874371490527,
5.176090262736332
],
[
2.811118101096623,
0.005065963320261907,
0.02846505030728567
],
[
2.8111856205679406,
0.004641330917199018,
5.170869411320091
],
[
1.4039811037935759,
2.473829378867077,
0.033644161649015986
... | [
[
2.8146388341725777,
0,
0.004591983960134169
],
[
0.00037047328983102416,
4.937586082126615,
0.015032754761819856
],
[
0,
0,
10.29481765
]
] | [
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.07322 | 0 | 0.007579 | 194 | 194 | [
"Co",
"O"
] |
mp-1185824 | mp-1185824 | MgAgAu2 | # generated using pymatgen
data_MgAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67824958
_cell_length_b 4.67824958
_cell_length_c 4.67824958
_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_MgAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61604400
_cell_length_b 6.61604400
_cell_length_c 6.61604400
_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
],
[
2.7009886543492527,
1.9098873933982843,
4.678249579999998
],
[
1.3504943271746264,
0.9549436966991421,
2.3391247899999996
],
[
4.051482981523879,
2.8648310900974274,
7.01737437
]
] | [
[
4.05148298152388,
0,
2.3391247900000005
],
[
1.350494327174626,
3.8197747867965703,
2.33912479
],
[
0,
0,
4.678249579999999
]
] | [
12,
47,
79,
79
] | [
1,
1,
1
] | -0.346245 | 0 | 0.008466 | 225 | 225 | [
"Ag",
"Au",
"Mg"
] |
mp-1078874 | mp-1078874 | Ba2CeTaO6 | # generated using pymatgen
data_Ba2CeTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10927442
_cell_length_b 6.10927442
_cell_length_c 6.15646344
_cell_angle_alpha 60.03752378
_cell_angle_beta 60.03752378
_cell_angle_gamma 60.03865996
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2CeTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57951199
_cell_length_b 6.11284400
_cell_length_c 6.15646344
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.22631920
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.7606249511933774,
1.2394757161827696,
3.0646363620961616
],
[
0.025678214173827336,
3.7511255681633418,
0.02719864121767883
],
[
0,
0,
0
],
[
-1.761858203815806,
2.495300642173055,
3.056457642900758
],
[
4.075092077838966,
1.347192854304095... | [
[
5.310019572998817,
0,
-3.021080282487676
],
[
-3.523716407631612,
4.99060128434611,
-0.02356773508549871
],
[
0,
0,
6.136483020887015
]
] | [
56,
56,
58,
73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.485397 | 0 | 0 | 12 | 12 | [
"Ba",
"Ce",
"O",
"Ta"
] |
mp-756290 | mp-756290 | TbGaO3 | # generated using pymatgen
data_TbGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32099700
_cell_length_b 5.60395000
_cell_length_c 7.65955500
_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_TbGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32099700
_cell_length_b 5.60395000
_cell_length_c 7.65955500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10140756082599997,
0.37089182680000005,
5.74466625
],
[
2.559090939174,
3.1728668268000004,
5.744666250000001
],
[
2.761906060826,
2.4310831732,
1.9148887500000003
],
[
5.219589439174,
5.2330581732,
1.9148887500000007
],
[
-1.7157148575204526e-... | [
[
5.320997,
0,
3.2581709721613345e-16
],
[
-3.431429715040905e-16,
5.60395,
3.431429715040905e-16
],
[
0,
0,
7.659555
]
] | [
65,
65,
65,
65,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.126225 | 3.6356 | 0.047181 | 62 | 62 | [
"Ga",
"O",
"Tb"
] |
mp-754164 | mp-754164 | Tl6WO12 | # generated using pymatgen
data_Tl6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54346204
_cell_length_b 6.54346204
_cell_length_c 6.54346118
_cell_angle_alpha 98.42520801
_cell_angle_beta 98.42520801
_cell_angle_gamma 98.42521192
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90861752
_cell_length_b 9.90861752
_cell_length_c 9.52942449
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7819989720888825,
4.433053368395556,
4.6166069518332975
],
[
1.8232100573589596,
0.8595158596537188,
3.539637637206603
],
[
0.19980013501579813,
3.8601788326428554,
1.2849120953245574
],
[
5.161842993855084,
2.5165719382191476,
3.341075773640808
],
... | [
[
6.472844776007565,
0,
-0.9587366555173176
],
[
-1.111201647136684,
6.376750770862003,
-0.9587366555173176
],
[
0,
0,
6.54346118
]
] | [
81,
81,
81,
81,
81,
81,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.318707 | 0.1268 | 0.012836 | 148 | 148 | [
"O",
"Tl",
"W"
] |
mp-862959 | mp-862959 | PmRh3 | # generated using pymatgen
data_PmRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11482200
_cell_length_b 4.11482200
_cell_length_c 4.11482200
_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_PmRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11482200
_cell_length_b 4.11482200
_cell_length_c 4.11482200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
-1.2598008978402777e-16,
2.057411,
2.057411
],
[
2.057411,
0,
2.057411
],
[
2.057411,
2.057411,
2.5196017956805554e-16
]
] | [
[
4.114822,
0,
2.5196017956805554e-16
],
[
-2.5196017956805554e-16,
4.114822,
2.5196017956805554e-16
],
[
0,
0,
4.114822
]
] | [
61,
45,
45,
45
] | [
1,
1,
1
] | -0.367516 | 0 | 0 | 221 | 221 | [
"Pm",
"Rh"
] |
mp-1214402 | mp-1214402 | BaNdCuTe3 | # generated using pymatgen
data_BaNdCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85574056
_cell_length_b 7.85574056
_cell_length_c 11.72308700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.71786727
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaNdCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49937800
_cell_length_b 15.05344600
_cell_length_c 11.72308700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.24968900087771,
3.7290245905504444,
8.792315250000001
],
[
6.007482166714013e-16,
3.7976984112185828,
2.9307717500000003
],
[
0,
0,
0
],
[
0,
0,
5.8615435
],
[
1.0567333741832182e-16,
7.010811300335772,
8.792315250000001
],
[
2.... | [
[
4.499378001755421,
0,
1.2745700542083488e-15
],
[
-2.249689000877711,
7.526723001769027,
4.810253765868018e-16
],
[
0,
0,
11.723087
]
] | [
56,
56,
60,
60,
29,
29,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.459656 | 0.5331 | 0 | 63 | 63 | [
"Ba",
"Cu",
"Nd",
"Te"
] |
mp-1067743 | mp-1067743 | YbCoC2 | # generated using pymatgen
data_YbCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68150520
_cell_length_b 3.68150520
_cell_length_c 3.74501000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.74178924
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49546801
_cell_length_b 5.83135401
_cell_length_c 3.74501000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.9335107193262143,
3.5577768706932758,
3.7450100000000006
],
[
0.8236051231636102,
2.20319300515122,
1.8725050000000003
],
[
2.717752499776867,
1.600334880266172,
1.8725050000000003
],
[
1.8886097262607033,
0.524801692479231,
1.8725050000000003
]
] | [
[
3.6815052,
0,
2.254271779612168e-16
],
[
-0.9368081950903088,
3.5603189384153042,
2.254271779612168e-16
],
[
0,
0,
3.74501
]
] | [
70,
27,
6,
6
] | [
1,
1,
1
] | -0.195775 | 0 | 0 | 38 | 38 | [
"C",
"Co",
"Yb"
] |
mp-755331 | mp-755331 | Mn2OF3 | # generated using pymatgen
data_Mn2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80974054
_cell_length_b 5.80974585
_cell_length_c 5.80973771
_cell_angle_alpha 71.47901439
_cell_angle_beta 106.12082130
_cell_angle_gamma 66.12851676
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33935100
_cell_length_b 6.78695230
_cell_length_c 6.98298847
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.8877871994186335,
3.520268416454483,
1.233652877153537
],
[
3.3768713109051562,
1.1733414482787907,
1.1174348446715017
],
[
-2.813239389506518,
4.693670882637801,
-1.464358079900795
],
[
1.0376550351210367,
2.3468471755313103,
3.9316137616201834
],
... | [
[
5.508843850575871,
0,
-1.84547724764209
],
[
-3.019956797182069,
4.693684963692693,
-1.6131545328574197
],
[
0,
0,
5.80973771
]
] | [
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.640445 | 0.3118 | 0.037256 | 74 | 74 | [
"F",
"Mn",
"O"
] |
mp-30290 | mp-30290 | Nd2Sn3 | # generated using pymatgen
data_Nd2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46630700
_cell_length_b 8.52063128
_cell_length_c 11.24922461
_cell_angle_alpha 107.35143093
_cell_angle_beta 96.76433238
_cell_angle_gamma 100.13034658
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46630700
_cell_length_b 8.52063128
_cell_length_c 11.24922461
_cell_angle_alpha 107.35143093
_cell_angle_beta 96.76433238
_cell_angle_gamma 100.13034658
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.0886207022246857,
5.931348883993645,
8.67893719304657
],
[
5.69932619368912,
1.9974351251519853,
-0.7324748457716307
],
[
1.8159963800327255,
4.52032662415807,
5.6809923993681775
],
[
2.7947091114317097,
3.40845738498756,
2.265469947906762
],
[
... | [
[
6.4212951936644656,
0,
-0.7616391889015618
],
[
-1.8105897022000306,
7.92878400914563,
-2.5411230738234996
],
[
0,
0,
11.24922461
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.699875 | 0 | 0 | 2 | 2 | [
"Nd",
"Sn"
] |
mp-1217716 | mp-1217716 | Tb3Ce | # generated using pymatgen
data_Tb3Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55583350
_cell_length_b 3.55583350
_cell_length_c 11.59172000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999072
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb3Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55583350
_cell_length_b 3.55583350
_cell_length_c 11.59172000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0033332682284806e-15,
2.0529613324307983,
5.795860000000001
],
[
1.7779169993833108,
1.0264806662153996,
8.695041905760002
],
[
1.7779169993833108,
1.0264806662153996,
2.896678094240001
],
[
1.0033332682284806e-15,
2.0529613324307983,
11.59172
]
] | [
[
3.555833998766622,
0,
1.0072857916795728e-15
],
[
-1.7779169993833113,
3.0794419986461983,
2.1773200570379648e-16
],
[
0,
0,
11.59172
]
] | [
65,
65,
65,
58
] | [
1,
1,
1
] | 0.063921 | 0 | 0.063921 | 187 | 187 | [
"Ce",
"Tb"
] |
mp-1225515 | mp-1225515 | DyTh2 | # generated using pymatgen
data_DyTh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56285257
_cell_length_b 3.56285257
_cell_length_c 8.72965700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001058
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyTh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56285257
_cell_length_b 3.56285257
_cell_length_c 8.72965700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.7814260001202804,
1.0285070000113468,
2.942322162193001
],
[
6.33778363141643e-16,
2.0570140000226935,
5.787334837807001
]
] | [
[
3.5628520002405595,
0,
1.00927382969629e-15
],
[
-1.7814260001202795,
3.0855210000340407,
2.1816179978422105e-16
],
[
0,
0,
8.729657
]
] | [
66,
90,
90
] | [
1,
1,
1
] | 0.034701 | 0 | 0.034701 | 164 | 164 | [
"Dy",
"Th"
] |
mp-1205322 | mp-1205322 | CaH2 | # generated using pymatgen
data_CaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82761186
_cell_length_b 3.82761186
_cell_length_c 5.34597100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.82763799
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77963000
_cell_length_b 6.65709000
_cell_length_c 5.34597100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
1.8898150000058438,
2.2489846859233693,
4.009478250000001
],
[
-4.1460573370896624e-16,
1.079560314007616,
1.3364927500000001
],
[
-5.852392379422931e-16,
1.1243558726166876,
4.00947825
],
[
1.889815000005844,
2.2041891273142986,
1.336492750000001
],
... | [
[
3.779630000011689,
0,
1.0706820391891728e-15
],
[
-1.8898150000058456,
3.328544999930986,
2.3437363063637235e-16
],
[
0,
0,
5.345971
]
] | [
20,
20,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.617819 | 0.8277 | 0.056195 | 63 | 63 | [
"Ca",
"H"
] |
mp-42020 | mp-42020 | BaYMnCoO5 | # generated using pymatgen
data_BaYMnCoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55967000
_cell_length_b 5.55967000
_cell_length_c 7.78633100
_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_BaYMnCoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55967000
_cell_length_b 5.55967000
_cell_length_c 7.78633100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.779835,
2.779835,
3.4043160349077823e-16
],
[
0,
0,
0
],
[
2.779835,
2.779835,
3.8931655000000003
],
[
0,
0,
3.8931655
],
[
2.779835,
0,
5.70862643596
],
[
-1.7021580174538912e-16,
2.779835,
2.0777045640400003
],
[
... | [
[
5.55967,
0,
3.4043160349077823e-16
],
[
-3.4043160349077823e-16,
5.55967,
3.4043160349077823e-16
],
[
0,
0,
7.786331
]
] | [
56,
56,
39,
39,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.600663 | 0.2455 | 0.033165 | 129 | 129 | [
"Ba",
"Co",
"Mn",
"O",
"Y"
] |
mp-305 | mp-305 | TiFe | # generated using pymatgen
data_TiFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95977700
_cell_length_b 2.95977700
_cell_length_c 2.95977700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95977700
_cell_length_b 2.95977700
_cell_length_c 2.95977700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
1.4798885,
1.4798885,
1.4798885000000002
],
[
0,
0,
0
]
] | [
[
2.959777,
0,
1.8123407146199778e-16
],
[
-1.8123407146199778e-16,
2.959777,
1.8123407146199778e-16
],
[
0,
0,
2.959777
]
] | [
22,
26
] | [
1,
1,
1
] | -0.420837 | 0 | 0 | 221 | 221 | [
"Ti",
"Fe"
] |
mp-643895 | mp-643895 | Cs3MgH5 | # generated using pymatgen
data_Cs3MgH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74283410
_cell_length_b 8.74283410
_cell_length_c 8.74283410
_cell_angle_alpha 122.30328733
_cell_angle_beta 122.30328733
_cell_angle_gamma 86.05483681
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs3MgH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43671400
_cell_length_b 8.43671400
_cell_length_c 12.78250000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6359872989959576,
2.2361178199219904,
-2.035328083682568
],
[
4.51139051825573,
4.805176185601135,
2.636849849184152
],
[
4.633883803745092,
1.2845291828395724,
5.222302690031971
],
[
0.5134940135065962,
5.756764822683552,
-4.620780924530388
],
[
... | [
[
7.389715926599002,
0,
-4.0706561668203
],
[
-2.242338109347314,
7.041294005523125,
-4.0706561676781154
],
[
0,
0,
8.7428341
]
] | [
55,
55,
55,
55,
55,
55,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.296415 | 2.6077 | 0 | 140 | 140 | [
"Cs",
"H",
"Mg"
] |
mp-12782 | mp-12782 | YbAl2Ni | # generated using pymatgen
data_YbAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31733679
_cell_length_b 5.31733679
_cell_length_c 7.13615700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.62481655
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10186000
_cell_length_b 9.81178000
_cell_length_c 7.13615700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0509299991276344,
0.5250675947549145,
5.352117750000001
],
[
2.9013885638246594e-17,
4.380822403702636,
1.78403925
],
[
2.474647881846871e-16,
1.6007330358167162,
0.4067324043719998
],
[
2.050929999127634,
3.305156962640834,
6.729424595628001
],
[
... | [
[
4.101859998255268,
0,
1.1619623686410747e-15
],
[
-2.050929999127634,
4.905889998457551,
3.255929739930981e-16
],
[
0,
0,
7.136157
]
] | [
70,
70,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.528619 | 0 | 0 | 63 | 63 | [
"Yb",
"Al",
"Ni"
] |
mp-1217839 | mp-1217839 | Tb(AlCu)6 | # generated using pymatgen
data_Tb(AlCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60974290
_cell_length_b 6.60974290
_cell_length_c 6.60974290
_cell_angle_alpha 134.83185226
_cell_angle_beta 99.14913045
_cell_angle_gamma 97.81452462
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb(AlCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07679400
_cell_length_b 8.57228000
_cell_length_c 8.68890000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.1414809794878837,
3.9716288204100496,
5.666645733954628
],
[
3.858086157921685,
2.130702052111299,
3.9437626933254144
],
[
1.5109815762921366,
3.9879769648175345,
2.976996987147955
],
[
5.488585561117433,
2.1143539077038143,
... | [
[
4.687490211649204,
0,
1.9496853115244863
],
[
2.312076925760365,
6.102330872521349,
1.0509802166262459
],
[
0,
0,
6.60974289912931
]
] | [
65,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.359402 | 0 | 0 | 71 | 71 | [
"Al",
"Cu",
"Tb"
] |
mp-1880 | mp-1880 | SbF3 | # generated using pymatgen
data_SbF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62041886
_cell_length_b 4.62041886
_cell_length_c 7.11611700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.63417930
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SbF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12493400
_cell_length_b 7.68948199
_cell_length_c 7.11611700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb... | [
[
-0.3485536698881416,
3.38539371586203,
5.33708775
],
[
3.2587928977098954,
0.981146840195778,
1.7790292500000002
],
[
0.7117825980214288,
1.7185784599353973,
5.33708775
],
[
1.3122882534242601,
1.318349699330478,
1.7790292500000002
],
[
3.4519345... | [
[
4.62041886,
0,
2.829190583809531e-16
],
[
-1.7781496578777967,
4.264557918006599,
2.829190583809531e-16
],
[
0,
0,
7.116117
]
] | [
51,
51,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.687607 | 4.5411 | 0 | 40 | 40 | [
"Sb",
"F"
] |
mp-29633 | mp-29633 | LiGePd2 | # generated using pymatgen
data_LiGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30579664
_cell_length_b 4.30579664
_cell_length_c 4.30579664
_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_LiGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08931601
_cell_length_b 6.08931601
_cell_length_c 6.08931601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4859528491797867,
1.7578341173650447,
4.305796639999999
],
[
0,
0,
0
],
[
3.728929273769679,
2.636751176047568,
6.458694959999999
],
[
1.2429764245898924,
0.8789170586825216,
2.15289832
]
] | [
[
3.7289292737696793,
0,
2.1528983199999994
],
[
1.2429764245898924,
3.515668234730091,
2.1528983199999994
],
[
0,
0,
4.30579664
]
] | [
3,
32,
46,
46
] | [
1,
1,
1
] | -0.609235 | 0 | 0 | 225 | 225 | [
"Li",
"Ge",
"Pd"
] |
mp-973892 | mp-973892 | EuAlO3 | # generated using pymatgen
data_EuAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76815500
_cell_length_b 3.76815500
_cell_length_c 3.76815500
_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_EuAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76815500
_cell_length_b 3.76815500
_cell_length_c 3.76815500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8840774999999998,
1.8840775,
1.8840775000000003
],
[
0,
0,
0
],
[
0,
0,
1.8840775
],
[
1.8840775,
0,
1.1536647398602736e-16
],
[
-1.1536647398602736e-16,
1.8840775,
1.1536647398602736e-16
]
] | [
[
3.768155,
0,
2.3073294797205473e-16
],
[
-2.3073294797205473e-16,
3.768155,
2.3073294797205473e-16
],
[
0,
0,
3.768155
]
] | [
63,
13,
8,
8,
8
] | [
1,
1,
1
] | -3.314679 | 0 | 0.051079 | 221 | 221 | [
"Al",
"Eu",
"O"
] |
mp-863733 | mp-863733 | Pm2RuAu | # generated using pymatgen
data_Pm2RuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08431696
_cell_length_b 5.08431696
_cell_length_c 5.08431696
_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_Pm2RuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19031000
_cell_length_b 7.19031000
_cell_length_c 7.19031000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.4031476482520695,
3.1134955606446377,
7.626475440000001
],
[
1.46771588275069,
1.037831853548213,
2.5421584800000003
],
[
0,
0,
0
],
[
2.93543176550138,
2.075663707096425,
5.084316960000001
]
] | [
[
4.4031476482520695,
0,
2.5421584800000008
],
[
1.46771588275069,
4.15132741419285,
2.5421584800000003
],
[
0,
0,
5.08431696
]
] | [
61,
61,
44,
79
] | [
1,
1,
1
] | -0.461318 | 0 | 0 | 225 | 225 | [
"Pm",
"Ru",
"Au"
] |
mp-753228 | mp-753228 | LiMn3O6 | # generated using pymatgen
data_LiMn3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07270434
_cell_length_b 5.07270434
_cell_length_c 5.31351340
_cell_angle_alpha 79.80065318
_cell_angle_beta 79.80065318
_cell_angle_gamma 117.81964972
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMn3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23895200
_cell_length_b 8.68807800
_cell_length_c 5.31351340
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.05419898
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2127718906905713,
2.141027988784261,
1.7585150848784168
],
[
0,
0,
0
],
[
-0.04241468935839348,
2.852020563299738,
-0.898241615121583
],
[
2.4679584707395366,
1.4300354142687837,
-0.8982416151215831
],
[
0.7344473803708661,
1.29659370383981... | [
[
4.992543572360546,
0,
-0.898241615121583
],
[
-2.5669997909794033,
4.282055977568522,
-0.8982416151215831
],
[
0,
0,
5.3135134
]
] | [
3,
25,
25,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.961782 | 0.8872 | 0.032071 | 12 | 12 | [
"Li",
"Mn",
"O"
] |
mp-22638 | mp-22638 | Ni2GeO4 | # generated using pymatgen
data_Ni2GeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87826211
_cell_length_b 5.87826211
_cell_length_c 5.87826211
_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_Ni2GeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31311800
_cell_length_b 8.31311800
_cell_length_c 8.31311800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.0907243173635175,
1.7998428429794993,
5.8782621100000005
],
[
2.5453621586817583,
1.7998428429794997,
7.347827637499999
],
[
3.3938162115756785,
4.199633300285499,
5.8782621100000005
],
[
2.5453621586817583,
1.7998428429794997,
4.4086965825
],
[
... | [
[
5.090724317363517,
0,
2.9391310549999994
],
[
1.6969081057878386,
4.799580914611999,
2.939131055
],
[
0,
0,
5.87826211
]
] | [
28,
28,
28,
28,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.662258 | 2.1542 | 0 | 227 | 227 | [
"Ge",
"Ni",
"O"
] |
mp-1219434 | mp-1219434 | Sc2Fe3Ru | # generated using pymatgen
data_Sc2Fe3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93562420
_cell_length_b 4.93562420
_cell_length_c 8.35149500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000270
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sc2Fe3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93562420
_cell_length_b 4.93562420
_cell_length_c 8.35149500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4678119992873886,
1.4247919996265663,
4.704179994630001
],
[
5.574939029464311e-16,
2.849583999253133,
3.6473150053700003
],
[
5.574939029464311e-16,
2.849583999253133,
0.5284324946300011
],
[
2.4678119992873886,
1.4247919996265663,
7.82306250537
],
... | [
[
4.935623998574777,
0,
1.3981484874045129e-15
],
[
-2.4678119992873886,
4.274375998879699,
3.022198189162108e-16
],
[
0,
0,
8.351495
]
] | [
21,
21,
21,
21,
26,
26,
26,
26,
26,
26,
44,
44
] | [
1,
1,
1
] | -0.31633 | 0 | 0.001634 | 194 | 194 | [
"Fe",
"Ru",
"Sc"
] |
mp-1078010 | mp-1078010 | YIn5Co | # generated using pymatgen
data_YIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51783300
_cell_length_b 4.51783300
_cell_length_c 7.40515900
_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_YIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51783300
_cell_length_b 4.51783300
_cell_length_c 7.40515900
_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
],
[
2.2589165,
2.2589165,
2.766374861266142e-16
],
[
2.2589165,
0,
5.134048570813
],
[
-1.383187430633071e-16,
2.2589165,
5.134048570813
],
[
2.2589165,
0,
2.2711104291870003
],
[
-1.383187430633071e-16,
2.2589165,
... | [
[
4.517833,
0,
2.766374861266142e-16
],
[
-2.766374861266142e-16,
4.517833,
2.766374861266142e-16
],
[
0,
0,
7.405159
]
] | [
39,
49,
49,
49,
49,
49,
27
] | [
1,
1,
1
] | -0.226263 | 0 | 0.017894 | 123 | 123 | [
"Co",
"In",
"Y"
] |
mp-1219069 | mp-1219069 | SmFe11Mo | # generated using pymatgen
data_SmFe11Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69509963
_cell_length_b 6.48228948
_cell_length_c 6.48228948
_cell_angle_alpha 97.81469939
_cell_angle_beta 111.29992983
_cell_angle_gamma 68.70007017
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmFe11Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69509963
_cell_length_b 8.52134000
_cell_length_c 8.56089798
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.363887729353118,
0.038205436653216296,
1.732244881297247
],
[
1.6788978396968628,
1.3988226700023227,
2.1577443565698924
],
[
4.866215327920671,
4.654335346236858,
6.900492907811081
],
[
3.8752270597141854,
4.6686427568330435,
2.9724370921778926
],
... | [
[
4.377880414681142,
0,
1.6965033481774812
],
[
2.17217627236524,
6.039430390960527,
0.8717447823950243
],
[
0,
0,
6.477114185431435
]
] | [
62,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42
] | [
1,
1,
1
] | 0.011192 | 0 | 0.012012 | 44 | 44 | [
"Fe",
"Mo",
"Sm"
] |
mp-1066577 | mp-1066577 | NpPt | # generated using pymatgen
data_NpPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63377787
_cell_length_b 5.63377787
_cell_length_c 4.40367200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.29952892
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NpPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82604200
_cell_length_b 10.59807600
_cell_length_c 4.40367200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.0893355937183586,
3.302754,
2.9236330025769983
],
[
0.5093760393977924,
1.100918,
1.4109635957440316
],
[
2.118511156452615,
3.302754,
0.23446462225803363
],
[
1.4802004766635368,
1.100918,
4.100131976062996
]
] | [
[
3.598711633116151,
0,
-1.2991812716789717
],
[
7.081644684946813e-16,
4.403672,
2.6964714096474117e-16
],
[
0,
0,
5.633777870000001
]
] | [
93,
93,
78,
78
] | [
1,
1,
1
] | -0.455573 | 0 | 0 | 63 | 63 | [
"Np",
"Pt"
] |
mp-1219710 | mp-1219710 | PrYMg2 | # generated using pymatgen
data_PrYMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84504800
_cell_length_b 3.84504800
_cell_length_c 7.74948800
_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_PrYMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84504800
_cell_length_b 3.84504800
_cell_length_c 7.74948800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.874744
],
[
0,
0,
0
],
[
1.9225239999999997,
1.922524,
1.8916190228480003
],
[
1.9225239999999997,
1.922524,
5.857868977152001
]
] | [
[
3.845048,
0,
2.3544128628839657e-16
],
[
-2.3544128628839657e-16,
3.845048,
2.3544128628839657e-16
],
[
0,
0,
7.749488
]
] | [
59,
39,
12,
12
] | [
1,
1,
1
] | -0.103291 | 0 | 0.010142 | 123 | 123 | [
"Mg",
"Pr",
"Y"
] |
mp-1224986 | mp-1224986 | FeNiP6 | # generated using pymatgen
data_FeNiP6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70558239
_cell_length_b 6.70558239
_cell_length_c 7.74290413
_cell_angle_alpha 54.81021686
_cell_angle_beta 54.81021686
_cell_angle_gamma 70.63095252
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeNiP6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94326201
_cell_length_b 7.75270001
_cell_length_c 7.74290413
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.93058652
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.575590023113642,
2.739257735570938,
5.593439324491094
],
[
3.16099166273955,
1.8605597166555333e-16,
-1.1177390148691155
],
[
1.5854016396259072,
2.739257735570939,
1.1188039041852635
],
[
2.482248180527684e-19,
0,
3.3568964054367147
],
[
3.66... | [
[
6.3219833254791,
0,
-2.2354780297382315
],
[
-3.1511800462272848,
5.478515471141877,
-2.2407069727646713
],
[
0,
0,
6.7137928108734295
]
] | [
26,
26,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.407826 | 0 | 0 | 12 | 12 | [
"Fe",
"Ni",
"P"
] |
mp-1210431 | mp-1210431 | Na2MgGeO4 | # generated using pymatgen
data_Na2MgGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69247500
_cell_length_b 5.42316500
_cell_length_c 9.03060762
_cell_angle_alpha 53.00590504
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2MgGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42316500
_cell_length_b 5.69247500
_cell_length_c 9.03060762
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.99409496
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3826377326085564,
3.8303582704749997,
1.3920227926160127
],
[
5.094217166320739,
1.8621167295249998,
4.994311008269155
],
[
5.077931420241864,
4.660537439525,
3.1582407632157374
],
[
2.366351986529682,
1.0319375604750003,
6.768684707008473
],
[
... | [
[
5.423158867424364,
0,
-0.008155728139592826
],
[
-3.485635643988165e-16,
5.692475,
3.485635643988165e-16
],
[
0,
0,
7.212732159445878
]
] | [
11,
11,
11,
11,
12,
12,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.382191 | 3.2678 | 0 | 7 | 7 | [
"Ge",
"Mg",
"Na",
"O"
] |
mp-20190 | mp-20190 | LaZnSn | # generated using pymatgen
data_LaZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62796366
_cell_length_b 4.62796366
_cell_length_c 17.17940100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999515
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62796366
_cell_length_b 4.62796366
_cell_length_c 17.17940100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.29485025
],
[
0,
0,
12.884550749999999
],
[
0,
0,
8.5897005
],
[
0,
0,
0
],
[
1.9880526857102367e-16,
2.671955999609131,
2.661192291306
],
[
1.9880526857102367e-16,
2.671955999609131,
5.928508208694001
],
[
... | [
[
4.6279639992654795,
0,
1.310995502737654e-15
],
[
-2.3139819996327393,
4.007933999413696,
2.833810441394635e-16
],
[
0,
0,
17.179401
]
] | [
57,
57,
57,
57,
30,
30,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.674358 | 0 | 0 | 194 | 194 | [
"La",
"Sn",
"Zn"
] |
mp-1217760 | mp-1217760 | SrSmNiO4 | # generated using pymatgen
data_SrSmNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71814132
_cell_length_b 6.71814132
_cell_length_c 6.71814132
_cell_angle_alpha 147.04038427
_cell_angle_beta 147.04038427
_cell_angle_gamma 47.30399044
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrSmNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81157000
_cell_length_b 3.81157000
_cell_length_c 12.30762201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1407845051791936,
2.3371034356067883,
0.5183901448368244
],
[
1.2091016253065465,
1.3199813225783543,
4.087147461385318
],
[
0.010405579227873713,
0.011359814546540113,
0.03517416223360492
],
[
2.7925639740651333,
3.0486538192656947,
2.7216117317442525... | [
[
3.65498982013035,
0,
-1.081256347155329
],
[
-0.3198682727349296,
3.640966200814139,
-1.0812563461764293
],
[
0,
0,
6.718141320000001
]
] | [
38,
62,
28,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.639367 | 0 | 0.016044 | 107 | 107 | [
"Ni",
"O",
"Sm",
"Sr"
] |
mp-1184419 | mp-1184419 | EuAu3 | # generated using pymatgen
data_EuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53691572
_cell_length_b 6.53691572
_cell_length_c 4.91039500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999721
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53691572
_cell_length_b 6.53691572
_cell_length_c 4.91039500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2275987500000016,
3.7740901567162446,
-1.837781353493276e-7
],
[
3.682796250000001,
1.8870450783581227,
3.268457768110933
],
[
3.6827962500000018,
4.80005958241385,
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],
[
3.6827962500000004,
1.722151305321033,
-8.385961661907091e-8
... | [
[
4.910395,
0,
3.006749759649584e-16
],
[
2.1674045161398177e-15,
5.661135235074366,
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],
[
0,
0,
6.53691572
]
] | [
63,
63,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.5469 | 0 | 0.038976 | 194 | 194 | [
"Au",
"Eu"
] |
mp-621619 | mp-621619 | Gd3(CuGe)4 | # generated using pymatgen
data_Gd3(CuGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09473019
_cell_length_b 8.09473019
_cell_length_c 8.09473019
_cell_angle_alpha 149.46250460
_cell_angle_beta 131.14815148
_cell_angle_gamma 58.71434658
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Gd3(CuGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26344400
_cell_length_b 6.69460800
_cell_length_c 14.11041801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.9177058778807514,
5.256523294516963,
2.5935084512941122
],
[
-0.37785337395168794,
3.0241953510024207,
-1.384165230106921
],
[
0.4395369448356803,
0.7918674074878771,
1.610126570222128
],
[
2.102752833685767,
5.1870393821323315,
-0.3918550434255885
]... | [
[
4.112949570619808,
0,
-1.1227647082699184
],
[
-0.7557067479033759,
6.048390702004841,
-2.768330460213842
],
[
0,
0,
8.094730190000002
]
] | [
64,
64,
64,
29,
29,
29,
29,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.620449 | 0 | 0 | 71 | 71 | [
"Cu",
"Gd",
"Ge"
] |
mp-32905 | mp-32905 | Cu8O7 | # generated using pymatgen
data_Cu8O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85003552
_cell_length_b 5.85003552
_cell_length_c 6.40151041
_cell_angle_alpha 64.27413870
_cell_angle_beta 64.27413870
_cell_angle_gamma 89.95749148
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Cu8O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27626800
_cell_length_b 8.27013000
_cell_length_c 6.40151041
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.85273760
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.0458961294798925,
5.087308545900557,
6.707973685972056
],
[
2.6665262095402813,
0.01065975650547854,
2.798588275573633
],
[
2.036137156420136,
2.50961637320924,
7.459809821928866
],
[
4.657746231338924,
2.530628245339808,
8.681522302542103
],
[
... | [
[
5.270186967116572,
0,
2.5393000840578672
],
[
-1.2186767778120227,
5.127348006483184,
2.5393000840578672
],
[
0,
0,
6.40151041
]
] | [
29,
29,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.81665 | 0 | 0.066484 | 5 | 5 | [
"Cu",
"O"
] |
mp-849304 | mp-849304 | Na4MnO4 | # generated using pymatgen
data_Na4MnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67567515
_cell_length_b 5.89879247
_cell_length_c 5.64174320
_cell_angle_alpha 68.07787887
_cell_angle_beta 108.98717942
_cell_angle_gamma 101.45919696
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na4MnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64174320
_cell_length_b 5.89879247
_cell_length_c 8.67449390
_cell_angle_alpha 87.47124439
_cell_angle_beta 108.96449050
_cell_angle_gamma 111.92212113
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.109421072855541,
5.41834164893724,
8.355928099714754
],
[
1.2349782009827042,
2.6396401923648747,
7.647839212487719
],
[
4.406497898762093,
2.4607700452242462,
7.230787183903494
],
[
2.946511978711949,
5.235181540018112,
6.105835954240599
],
[
... | [
[
5.3355103234001096,
0,
1.8334655501637032
],
[
2.2392573383007717,
5.451031484751294,
0.26025934996644956
],
[
0,
0,
8.674493901019908
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.751667 | 0.6496 | 0.000634 | 2 | 2 | [
"Mn",
"Na",
"O"
] |
mp-754908 | mp-754908 | NbCrO4 | # generated using pymatgen
data_NbCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60137010
_cell_length_b 5.60135055
_cell_length_c 5.60137164
_cell_angle_alpha 138.60633489
_cell_angle_beta 138.60653792
_cell_angle_gamma 59.97555110
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95929531
_cell_length_b 3.95929531
_cell_length_c 9.70303554
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.70376639625714,
0.000003665865955859719,
-1.3993000516299683
],
[
2.6456634470372298,
0.9164664889975568,
1.4013734993110107
],
[
1.978689254826484,
0.14640735455033768,
-0.36403067499391745
],
[
0.6558020285311363,
0.7571516204161779,
1.73581612227147... | [
[
3.703770628685867,
0,
-1.3993056529960275
],
[
-0.5286580979086826,
3.6658659559902285,
-1.3992901437678746
],
[
0,
0,
5.60135055
]
] | [
41,
24,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.714569 | 1.112 | 0.041462 | 119 | 119 | [
"Cr",
"Nb",
"O"
] |
mp-1211960 | mp-1211960 | K2Ge2O3 | # generated using pymatgen
data_K2Ge2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06897220
_cell_length_b 7.06897220
_cell_length_c 7.06897220
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K2Ge2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16254601
_cell_length_b 8.16254601
_cell_length_c 8.16254601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2955163711251547,
6.102109730980518e-16,
-1.1651409870575204
],
[
-1.666172726536256,
2.8858958159066037,
5.851747026550646
],
[
1.6845872675099347,
2.8540008953492038,
1.1911830798616672
],
[
0.018414540973678433,
0.0318949205574006,
3.547507146789514... | [
[
6.664690906145026,
0,
-2.356324067711388
],
[
-3.3323454530725134,
5.7717916318132065,
-2.3563240661443063
],
[
0,
0,
7.0689722
]
] | [
19,
19,
19,
19,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.77028 | 2.0417 | 0.003371 | 199 | 199 | [
"Ge",
"K",
"O"
] |
mp-976236 | mp-976236 | NaCaTl2 | # generated using pymatgen
data_NaCaTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46064626
_cell_length_b 5.46064626
_cell_length_c 5.46064626
_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_NaCaTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72252000
_cell_length_b 7.72252000
_cell_length_c 7.72252000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.1527055881603236,
2.2292995004728873,
5.46064626
],
[
1.5763527940801612,
1.1146497502364432,
2.73032313
],
[
4.729058382240485,
3.343949250709331,
8.19096939
]
] | [
[
4.729058382240485,
0,
2.7303231299999995
],
[
1.5763527940801605,
4.4585990009457745,
2.73032313
],
[
0,
0,
5.460646259999999
]
] | [
11,
20,
81,
81
] | [
1,
1,
1
] | -0.260263 | 0 | 0.018772 | 225 | 225 | [
"Na",
"Ca",
"Tl"
] |
mp-23450 | mp-23450 | RbIO4 | # generated using pymatgen
data_RbIO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93252208
_cell_length_b 7.93252208
_cell_length_c 7.93252208
_cell_angle_alpha 135.14229458
_cell_angle_beta 135.14229458
_cell_angle_gamma 65.30918610
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbIO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05308400
_cell_length_b 6.05308400
_cell_length_c 13.35739400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.958080582929149,
1.378347829233801,
1.6567921516185606
],
[
0,
0,
0
],
[
0.6838567065976473,
4.135043487701402,
1.6567921518407052
],
[
2.3209686447633984,
2.756695658467602,
-2.3094688882703673
],
[
0.8017642940349541,
4.895693007351052,
... | [
[
5.5951925210949005,
0,
-2.309468888492512
],
[
-0.9532552315681038,
5.513391316935204,
-2.3094688880482224
],
[
0,
0,
7.93252208
]
] | [
37,
37,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.170026 | 2.5318 | 0 | 88 | 88 | [
"I",
"O",
"Rb"
] |
mp-1222958 | mp-1222958 | LaEuS2 | # generated using pymatgen
data_LaEuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18012237
_cell_length_b 7.18012237
_cell_length_c 7.18012236
_cell_angle_alpha 33.62947977
_cell_angle_beta 33.62947977
_cell_angle_gamma 33.62948112
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaEuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15410392
_cell_length_b 4.15410392
_cell_length_c 20.30314452
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8915842804662257,
1.771189564690873,
4.791752298432092
],
[
0,
0,
0
],
[
1.4508408463868068,
0.8886872793253867,
2.379169561447988
],
[
4.332327714545645,
2.6536918500563598,
7.204335035416195
]
] | [
[
3.976495585062207,
0,
1.2016911184320924
],
[
1.8066729758702444,
3.5423791293817466,
1.2016911184320924
],
[
0,
0,
7.18012236
]
] | [
57,
63,
16,
16
] | [
1,
1,
1
] | -2.389545 | 0 | 0.012727 | 166 | 166 | [
"Eu",
"La",
"S"
] |
mp-1068256 | mp-1068256 | USi3Ir | # generated using pymatgen
data_USi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70369086
_cell_length_b 5.70369086
_cell_length_c 5.70369086
_cell_angle_alpha 137.14195632
_cell_angle_beta 137.14195632
_cell_angle_gamma 62.21970724
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_USi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16766800
_cell_length_b 4.16766800
_cell_length_c 9.76675200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2734405311787977,
3.8233166645469705,
2.636706796968177
],
[
1.3515368066438371,
1.5785694428758001,
3.4435800217147134
],
[
0.5756148847270652,
2.93793412434315,
1.4666089053575773
],
[
2.8142003338111246,
1.0213059752791414,
1.4666089051872375
],
... | [
[
3.879560763664164,
0,
-1.5226505942767876
],
[
-0.5976101345039541,
3.833256298128016,
-1.5226505939361108
],
[
0,
0,
5.703690859999999
]
] | [
92,
14,
14,
14,
77
] | [
1,
1,
1
] | -0.562701 | 0 | 0 | 107 | 107 | [
"Ir",
"Si",
"U"
] |
mp-1226867 | mp-1226867 | CdCu2Sn3S8 | # generated using pymatgen
data_CdCu2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51231106
_cell_length_b 7.51231106
_cell_length_c 7.51231099
_cell_angle_alpha 59.93835661
_cell_angle_beta 59.93835661
_cell_angle_gamma 59.93835256
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CdCu2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50531021
_cell_length_b 7.50531021
_cell_length_c 18.40989698
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.3358834197907115,
3.0645054022632743,
7.505313613208498
],
[
7.65525365887885,
5.410562029009142,
9.26115792854433
],
[
1.0165131807025742,
0.7184487755174066,
5.7494692978726665
],
[
1.084979779042278,
3.0645054022632747,
1.8745790591042497
],
[
... | [
[
6.501807281496869,
0,
3.7491581182084994
],
[
2.169959558084556,
6.1290108045265494,
3.7491581182084994
],
[
0,
0,
7.51231099
]
] | [
48,
29,
29,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.663638 | 0.2575 | 0.017927 | 166 | 166 | [
"Cd",
"Cu",
"S",
"Sn"
] |
mp-9060 | mp-9060 | RbPdF3 | # generated using pymatgen
data_RbPdF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34568500
_cell_length_b 4.34568500
_cell_length_c 4.34568500
_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_RbPdF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34568500
_cell_length_b 4.34568500
_cell_length_c 4.34568500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1728425,
2.1728425,
2.1728425000000002
],
[
0,
0,
0
],
[
-1.3304823063381662e-16,
2.1728425,
1.3304823063381662e-16
],
[
0,
0,
2.1728425
],
[
2.1728425,
0,
1.3304823063381662e-16
]
] | [
[
4.345685,
0,
2.6609646126763323e-16
],
[
-2.6609646126763323e-16,
4.345685,
2.6609646126763323e-16
],
[
0,
0,
4.345685
]
] | [
37,
46,
9,
9,
9
] | [
1,
1,
1
] | -2.121319 | 0 | 0.04137 | 221 | 221 | [
"Rb",
"Pd",
"F"
] |
mp-569196 | mp-569196 | YNi3 | # generated using pymatgen
data_YNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61652996
_cell_length_b 8.61652996
_cell_length_c 8.61653007
_cell_angle_alpha 33.51035190
_cell_angle_beta 33.51035190
_cell_angle_gamma 33.51034998
_symmetry_Int_Tables_number 1
_chemical_formula_structural YN... | # generated using pymatgen
data_YNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96799415
_cell_length_b 4.96799415
_cell_length_c 24.37536468
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.960422130202508,
3.6493783893825515,
6.051757378388234
],
[
0.9596074173948768,
0.5875373412877863,
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],
[
0,
0,
0
],
[
2.89175578740909,
1.770530819363982,
3.3095800187799735
],
[
3.975767862971442,
3.8939585868512263,
... | [
[
4.757079676869406,
0,
1.4321872678020389
],
[
2.162949870727978,
4.236915730670337,
1.4321872678020382
],
[
0,
0,
8.61653007
]
] | [
39,
39,
39,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.3951 | 0 | 0 | 166 | 166 | [
"Y",
"Ni"
] |
mp-1206928 | mp-1206928 | CeAlGe | # generated using pymatgen
data_CeAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26059000
_cell_length_b 4.26059000
_cell_length_c 7.99948951
_cell_angle_alpha 105.44445070
_cell_angle_beta 105.44445070
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26059000
_cell_length_b 4.26059000
_cell_length_c 14.82100001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.206489317139535,
2.381861627130987,
-0.013082938623911617
],
[
1.1014373894651008,
3.405550364323814,
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],
[
0.6292344338796882,
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2.2775191536117716
],
[
3.630919009700661,
1.7029348776049091,
5.142652235212961
],
... | [
[
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0,
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[
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],
[
0,
0,
7.999488976577498
]
] | [
58,
58,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.59569 | 0 | 0 | 109 | 109 | [
"Al",
"Ce",
"Ge"
] |
mp-33319 | mp-33319 | Pr3NF6 | # generated using pymatgen
data_Pr3NF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02677900
_cell_length_b 5.98319341
_cell_length_c 7.15263799
_cell_angle_alpha 114.20350014
_cell_angle_beta 104.45057234
_cell_angle_gamma 89.66806109
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr3NF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02677900
_cell_length_b 5.98319341
_cell_length_c 7.15263799
_cell_angle_alpha 114.20350014
_cell_angle_beta 104.45057234
_cell_angle_gamma 89.66806109
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.716582310910538,
0.20210832211750823,
1.0578550704638794
],
[
1.1159751600168146,
1.8731282991246485,
3.394049270308022
],
[
2.2663174621715756,
3.4941121184418464,
7.216081127648316
],
[
1.5710509222388949,
1.4977215024060337,
1.1301180483956939
],
... | [
[
3.899384907275087,
0,
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[
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],
[
0,
0,
7.15263799
]
] | [
59,
59,
59,
7,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.764573 | 3.3524 | 0.057752 | 1 | 1 | [
"F",
"N",
"Pr"
] |
mvc-12218 | mvc-12218 | Ca(FeO2)2 | # generated using pymatgen
data_Ca(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22535087
_cell_length_b 6.23294952
_cell_length_c 6.31279056
_cell_angle_alpha 93.24609668
_cell_angle_beta 118.31359927
_cell_angle_gamma 118.85342392
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18636342
_cell_length_b 6.22535087
_cell_length_c 6.31279056
_cell_angle_alpha 118.31359927
_cell_angle_beta 119.08449880
_cell_angle_gamma 92.06925809
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.676178435501901,
3.190532061260817,
0.22921401868153407
],
[
-0.02508024183695626,
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],
[
2.7383916113125024,
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1.68214989730362
],
[
2.734375542759091,
0.006529101612908074,
4.7945756152677665
... | [
[
5.4796554905477075,
0,
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],
[
-1.8279458927296683,
5.1369800258912415,
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],
[
0,
0,
6.232949519999999
]
] | [
20,
20,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.116199 | 1.4754 | 0.072459 | 2 | 2 | [
"Ca",
"Fe",
"O"
] |
mp-1275475 | mp-1275475 | CaMn2O4 | # generated using pymatgen
data_CaMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30961343
_cell_length_b 5.30961343
_cell_length_c 9.79372100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.52863393
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14650800
_cell_length_b 10.14236001
_cell_length_c 9.79372100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.499094004223337e-17,
4.021922433431825,
2.4484302500000004
],
[
1.5732540009528893,
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],
[
1.5732540009528893,
3.6839485709407485,
9.120343918924
],
[
-2.55668930158965e-17,
1.3872314322263737,
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],
[
... | [
[
3.1465080019057785,
0,
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],
[
-1.5732540009528893,
5.071180003167122,
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],
[
0,
0,
9.793721
]
] | [
20,
20,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.402018 | 0 | 0.045884 | 63 | 63 | [
"Ca",
"Mn",
"O"
] |
mp-21294 | mp-21294 | Y2In | # generated using pymatgen
data_Y2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40636661
_cell_length_b 5.40636661
_cell_length_c 6.77171900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000744
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Y2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40636661
_cell_length_b 5.40636661
_cell_length_c 6.77171900
_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
],
[
0,
0,
3.3858595
],
[
2.703183001011999,
1.5606836673131654,
1.6929297500000005
],
[
-1.82840283661682e-15,
3.121367334626331,
5.078789250000001
],
[
2.703183001011999,
1.5606836673131654,
5.078789250000002
],
[
-1.828... | [
[
5.406366002023999,
0,
1.5314988439694281e-15
],
[
-2.7031830010120013,
4.682051001939496,
3.3104447819768134e-16
],
[
0,
0,
6.771719
]
] | [
39,
39,
39,
39,
49,
49
] | [
1,
1,
1
] | -0.386818 | 0 | 0 | 194 | 194 | [
"Y",
"In"
] |
mp-29033 | mp-29033 | P3BrCl14 | # generated using pymatgen
data_P3BrCl14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01997727
_cell_length_b 9.01997727
_cell_length_c 9.01997727
_cell_angle_alpha 119.74741490
_cell_angle_beta 119.74741490
_cell_angle_gamma 90.43804982
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_P3BrCl14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05439200
_cell_length_b 9.05439200
_cell_length_c 12.70731800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6225998328635454,
1.8357049478073777,
4.500536361207064
],
[
5.252907876393568,
3.660466927949151,
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],
[
0.02549381316125173,
5.522688662633558,
-0.04393265751773299
],
[
7.828515052464766,
0.0040040643143012325,
-4.470647850046801
... | [
[
7.831335509602163,
0,
-4.475508252007686
],
[
-5.194212039404587,
7.373967429652362,
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],
[
0,
0,
9.01997727
]
] | [
15,
15,
15,
35,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.067015 | 1.602 | 0 | 79 | 79 | [
"Br",
"Cl",
"P"
] |
mp-978514 | mp-978514 | SmTm3 | # generated using pymatgen
data_SmTm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98008900
_cell_length_b 4.98008900
_cell_length_c 4.98008900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmTm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98008900
_cell_length_b 4.98008900
_cell_length_c 4.98008900
_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
],
[
-1.5247125133297359e-16,
2.4900445,
2.4900445
],
[
2.4900445,
0,
2.4900445
],
[
2.4900445,
2.4900445,
3.0494250266594717e-16
]
] | [
[
4.980089,
0,
3.0494250266594717e-16
],
[
-3.0494250266594717e-16,
4.980089,
3.0494250266594717e-16
],
[
0,
0,
4.980089
]
] | [
62,
69,
69,
69
] | [
1,
1,
1
] | 0.029381 | 0 | 0.029381 | 221 | 221 | [
"Sm",
"Tm"
] |
mp-762387 | mp-762387 | Li2(NiO2)5 | # generated using pymatgen
data_Li2(NiO2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95758700
_cell_length_b 5.87996923
_cell_length_c 7.41142399
_cell_angle_alpha 69.90604398
_cell_angle_beta 71.33985496
_cell_angle_gamma 65.49407284
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2(NiO2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95758700
_cell_length_b 5.87996923
_cell_length_c 7.41142399
_cell_angle_alpha 69.90604398
_cell_angle_beta 71.33985496
_cell_angle_gamma 65.49407284
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2519376280187435,
2.876656493101384,
3.5841242849136123
],
[
4.337092987698304,
2.311144664512238,
7.433625595064695
],
[
0,
0,
0
],
[
1.873646599337342,
0.022374986392787552,
2.1145062946281
],
[
2.8196888305741044,
5.164736193666872,
... | [
[
4.6969818565975,
0,
1.586199956298991
],
[
1.8920487591195474,
5.187801157613622,
2.020125933679316
],
[
0,
0,
7.41142399
]
] | [
3,
3,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.084126 | 0.4642 | 0.067888 | 2 | 2 | [
"Li",
"Ni",
"O"
] |
mp-756227 | mp-756227 | LiV2F7 | # generated using pymatgen
data_LiV2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15595298
_cell_length_b 9.15595298
_cell_length_c 5.63681158
_cell_angle_alpha 87.17527598
_cell_angle_beta 87.17527598
_cell_angle_gamma 31.45962542
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiV2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.62614000
_cell_length_b 4.96438200
_cell_length_c 5.63681158
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.93471767
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.07823821641358189,
5.62941900121827,
4.3001900996976525
],
[
2.35011586062453,
2.8147095006091347,
3.766158021760882
],
[
1.6630260741515306,
4.389984190301043,
1.247002334889693
],
[
4.0498217981417906,
1.5752746896919074,
0.7246751191530146
],
[... | [
[
4.778469937662642,
0,
-1.3458505461758883
],
[
-0.07823821641358189,
5.62941900121827,
-0.27778639030234786
],
[
0,
0,
9.15595298
]
] | [
3,
3,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.205222 | 2.1015 | 0.016074 | 15 | 15 | [
"F",
"Li",
"V"
] |
mp-1106219 | mp-1106219 | Zr5AlPb3 | # generated using pymatgen
data_Zr5AlPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87469720
_cell_length_b 8.87469720
_cell_length_c 5.98085100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999407
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr5AlPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87469720
_cell_length_b 8.87469720
_cell_length_c 5.98085100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
9.808427614883617e-16,
2.5619045617837997,
4.437348334847946
],
[
1.9616855229767234e-15,
5.123809123567599,
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],
[
2.990425500000002,
5.123809123567599,
-5.303041079503484e-7
],
[
2.990425500000001,
2.5619045617837997,
4.437348334847... | [
[
5.980851,
0,
3.6622150166636235e-16
],
[
2.942528284465085e-15,
7.685713685351398,
-4.4373493954561605
],
[
0,
0,
8.8746972
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
13,
13,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.349191 | 0 | 0 | 193 | 193 | [
"Al",
"Pb",
"Zr"
] |
mp-1189272 | mp-1189272 | CsAlTe3 | # generated using pymatgen
data_CsAlTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.13581500
_cell_length_b 7.30816300
_cell_length_c 8.29750867
_cell_angle_alpha 75.64462757
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsAlTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30816300
_cell_length_b 14.13581500
_cell_length_c 8.29750867
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.35537243
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.003074872439816498,
5.98491808454255,
5.936604089735001
],
[
1.5937606268668898,
2.053513915627421,
13.004511589735
],
[
5.247842126866891,
2.053513915627421,
8.199210910265
],
[
3.6571563724398155,
5.98491808454255,
1.1313034102650001
],
[
0.7... | [
[
7.308163,
0,
4.474959212798559e-16
],
[
-2.0572460006932944,
8.038432000169971,
5.080758716806455e-16
],
[
0,
0,
14.135815
]
] | [
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55,
55,
55,
13,
13,
13,
13,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.908093 | 1.3547 | 0 | 14 | 14 | [
"Al",
"Cs",
"Te"
] |
mp-1209948 | mp-1209948 | NbFeSe5 | # generated using pymatgen
data_NbFeSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47022600
_cell_length_b 9.41480200
_cell_length_c 10.30049106
_cell_angle_alpha 66.29238494
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbFeSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41480200
_cell_length_b 3.47022600
_cell_length_c 10.30049106
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.70761506
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6026694999999993,
6.686526278457523,
5.9951717660155275
],
[
0.8675564999999998,
1.9337527027349923,
0.5199148260821935
],
[
2.6026694999999997,
0.444815015708515,
3.9519972615038155
],
[
0.8675564999999994,
8.175463965484,
2.5630893305939053
],
[
... | [
[
3.470226,
0,
2.1249005816089615e-16
],
[
-5.27839853103731e-16,
8.620278981192515,
-3.7854044679022802
],
[
0,
0,
10.30049106
]
] | [
41,
41,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.79455 | 0 | 0.071934 | 11 | 11 | [
"Fe",
"Nb",
"Se"
] |
mp-643066 | mp-643066 | ZnH2SO5 | # generated using pymatgen
data_ZnH2SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19919098
_cell_length_b 5.19919098
_cell_length_c 7.62209796
_cell_angle_alpha 73.49792394
_cell_angle_beta 73.49792394
_cell_angle_gamma 96.81948565
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnH2SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90243601
_cell_length_b 7.77706401
_cell_length_c 7.62209796
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.33536291
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.44433450496137,
2.4331634176268024,
1.595803008829054
],
[
2.4925167043208436,
0,
6.883682636276351
],
[
1.3561607443752979,
2.2094875709712056,
4.849095495900257
],
[
2.0409521160944264,
3.0631580897187343,
3.630390149205148
],
[
2.54747485690... | [
[
4.985033408641687,
0,
-1.4768306474472965
],
[
-1.0813978073606338,
4.866326835253605,
-1.4768306474472974
],
[
0,
0,
7.62209796
]
] | [
30,
30,
1,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.749243 | 4.2716 | 0 | 15 | 15 | [
"H",
"O",
"S",
"Zn"
] |
mp-28929 | mp-28929 | DySI | # generated using pymatgen
data_DySI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19540900
_cell_length_b 5.34844500
_cell_length_c 10.66682500
_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_DySI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19540900
_cell_length_b 5.34844500
_cell_length_c 10.66682500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
0,
0,
1.1444863215499999
],
[
2.0977045,
2.6742225,
9.52233867845
],
[
2.0977045,
0,
10.0466131272
],
[
-1.6374890124164162e-16,
2.6742225,
0.6202118728000001
],
[
-1.6374890124164162e-16,
2.6742225,
7.2974949872499995
],
[
2.0977... | [
[
4.195409,
0,
2.568947101481999e-16
],
[
-3.2749780248328325e-16,
5.348445,
3.2749780248328325e-16
],
[
0,
0,
10.666825
]
] | [
66,
66,
16,
16,
53,
53
] | [
1,
1,
1
] | -2.112008 | 2.7812 | 0 | 59 | 59 | [
"Dy",
"S",
"I"
] |
mp-1103434 | mp-1103434 | SbRuS | # generated using pymatgen
data_SbRuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18736500
_cell_length_b 6.25492978
_cell_length_c 6.26743155
_cell_angle_alpha 111.65911075
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SbRuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25492978
_cell_length_b 6.18736500
_cell_length_c 6.26743155
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.65911075
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7984547037899996,
4.946700738901575,
-1.1516889341363472
],
[
3.89213720379,
0.8666072639019264,
1.97681279689382
],
[
5.38891029621,
0.8666072639019264,
5.110528571893821
],
[
2.2952277962099994,
4.946700738901575,
1.982026840863653
],
[
3.173... | [
[
6.187365,
0,
3.7886683712031815e-16
],
[
-3.5596245190455006e-16,
5.813308002803502,
-2.3085919122425276
],
[
0,
0,
6.26743155
]
] | [
51,
51,
51,
51,
44,
44,
44,
44,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.684287 | 1.076 | 0 | 14 | 14 | [
"Ru",
"S",
"Sb"
] |
mp-1223987 | mp-1223987 | InAg2SbSe4 | # generated using pymatgen
data_InAg2SbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09028011
_cell_length_b 7.09028011
_cell_length_c 7.09028011
_cell_angle_alpha 132.67305044
_cell_angle_beta 132.67305044
_cell_angle_gamma 69.16807167
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_InAg2SbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69156600
_cell_length_b 5.69156600
_cell_length_c 11.67477799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.1059854479345304,
2.557997547211993,
-2.284389543950795
],
[
0.5524724694003025,
3.8369963208179887,
1.2607505109619934
],
[
3.6594984264687582,
1.2789987736059962,
1.260750511136417
],
[
4.7008871706179045,
2.543902980726855,
... | [
[
5.2130114050029865,
0,
-2.284389543776371
],
[
-1.0010405091339256,
5.115995094423985,
-2.2843895441252187
],
[
0,
0,
7.09028011
]
] | [
49,
47,
47,
51,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.476652 | 0 | 0.061658 | 119 | 119 | [
"Ag",
"In",
"Sb",
"Se"
] |
mp-10320 | mp-10320 | La2MgRhO6 | # generated using pymatgen
data_La2MgRhO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71300200
_cell_length_b 5.59247900
_cell_length_c 9.71906852
_cell_angle_alpha 54.77244490
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2MgRhO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59247900
_cell_length_b 5.71300200
_cell_length_c 9.71906852
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.22755510
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.533089789806492,
5.437772415647999,
5.940351833720499
],
[
2.8556161748358178,
2.5812714156479997,
5.953951857592251
],
[
0.059380853288380206,
0.275229584352,
1.9891839604880028
],
[
2.7368544682590557,
3.1317305843520002,
1.9755839366162478
],
[
... | [
[
5.592470643094874,
0,
-0.00966806924924704
],
[
-3.498204806411214e-16,
5.713002,
3.498204806411214e-16
],
[
0,
0,
7.939203863457746
]
] | [
57,
57,
57,
57,
12,
12,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.946188 | 0 | 0 | 14 | 14 | [
"La",
"Mg",
"O",
"Rh"
] |
mp-1206599 | mp-1206599 | Sm(AlGe)2 | # generated using pymatgen
data_Sm(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31960504
_cell_length_b 4.31960504
_cell_length_c 6.74174200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001594
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31960504
_cell_length_b 4.31960504
_cell_length_c 6.74174200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-2.338723288832219e-16,
2.4939253329264743,
4.335708664588001
],
[
2.159801999632244,
1.2469626664632372,
2.406033335412001
],
[
-2.338723288832219e-16,
2.4939253329264743,
1.7675296923339998
],
[
2.159801999632244,
1.24696266646... | [
[
4.319603999264489,
0,
1.2236442240134369e-15
],
[
-2.159801999632245,
3.7408879993897113,
2.6449952429083874e-16
],
[
0,
0,
6.741742
]
] | [
62,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.436643 | 0 | 0 | 164 | 164 | [
"Al",
"Ge",
"Sm"
] |
mp-1183388 | mp-1183388 | BaEu3 | # generated using pymatgen
data_BaEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24872714
_cell_length_b 8.24872714
_cell_length_c 6.65840200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999308
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24872714
_cell_length_b 8.24872714
_cell_length_c 6.65840200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6646005000000017,
4.7624051668356495,
-5.751879628932556e-7
],
[
4.993801500000001,
2.3812025834178248,
4.124363282406019
],
[
4.993801500000003,
5.970077299865084,
-2.091741819752904
],
[
4.993801500000001,
2.3470680443845304,
0.0000038408922484716455... | [
[
6.658402,
0,
4.0770953483681673e-16
],
[
2.7349793030032414e-15,
7.143607750253474,
-4.1243644327819435
],
[
0,
0,
8.24872714
]
] | [
56,
56,
63,
63,
63,
63,
63,
63
] | [
1,
1,
1
] | 0.06428 | 0 | 0.06428 | 194 | 194 | [
"Ba",
"Eu"
] |
mp-861871 | mp-861871 | SeI2 | # generated using pymatgen
data_SeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46040700
_cell_length_b 8.46040700
_cell_length_c 3.93305100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Se... | # generated using pymatgen
data_SeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46040700
_cell_length_b 8.46040700
_cell_length_c 3.93305100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Se... | [
[
0,
0,
0
],
[
1.9665254999999997,
4.2302035,
4.2302035
],
[
-1.715762592276103e-16,
2.802052956772,
2.802052956772
],
[
3.9330509999999994,
5.658354043228,
5.658354043228
],
[
1.9665255,
1.4281505432280002,
7.032256456772
],
[
1.96... | [
[
3.933051,
0,
2.4082991590166484e-16
],
[
-5.180505176016931e-16,
8.460407,
5.180505176016931e-16
],
[
0,
0,
8.460407
]
] | [
34,
34,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.185478 | 0.9788 | 0 | 136 | 136 | [
"I",
"Se"
] |
mp-1206325 | mp-1206325 | RbCrF3 | # generated using pymatgen
data_RbCrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41431900
_cell_length_b 4.41431900
_cell_length_c 4.09864700
_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_RbCrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41431900
_cell_length_b 4.41431900
_cell_length_c 4.09864700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0493235,
2.2071595,
2.2071595000000004
],
[
0,
0,
0
],
[
-2.702990816882672e-16,
4.414319,
2.2071595000000004
],
[
-1.351495408441336e-16,
2.2071595,
1.3514954084413362e-16
],
[
2.0493235,
0,
1.2548487323462253e-16
]
] | [
[
4.098647,
0,
2.5096974646924506e-16
],
[
-2.7029908168826725e-16,
4.414319,
2.7029908168826725e-16
],
[
0,
0,
4.414319
]
] | [
37,
24,
9,
9,
9
] | [
1,
1,
1
] | -2.896067 | 0.9717 | 0.010353 | 123 | 123 | [
"Cr",
"F",
"Rb"
] |
mp-1217503 | mp-1217503 | TbTiFe11C | # generated using pymatgen
data_TbTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87244800
_cell_length_b 6.50260048
_cell_length_c 6.50260048
_cell_angle_alpha 97.80824513
_cell_angle_beta 112.00291739
_cell_angle_gamma 67.99708261
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TbTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87244800
_cell_length_b 8.50388601
_cell_length_c 8.54859201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.749079046565656,
5.987522926352546,
2.805693172082499
],
[
5.339597556381156,
2.205654708300365,
6.293770919168234
],
[
4.001712611847149,
4.67656892632966,
3.1020664973785914
],
[
2.7585134921764687,
1.340863369261607,
6.17864126243794
],
[
5.... | [
[
4.517562174437351,
0,
1.8254811729505391
],
[
2.246937604910809,
6.028899261987567,
0.9420499407885313
],
[
0,
0,
6.502600478953871
]
] | [
65,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] | [
1,
1,
1
] | -0.09044 | 0 | 0.040819 | 44 | 44 | [
"C",
"Fe",
"Tb",
"Ti"
] |
mp-1183312 | mp-1183312 | BaNa2Pb | # generated using pymatgen
data_BaNa2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72721420
_cell_length_b 5.72721420
_cell_length_c 5.72721420
_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_BaNa2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09950400
_cell_length_b 8.09950400
_cell_length_c 8.09950400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3066086600766473,
2.3381254062703607,
5.7272142
],
[
4.9599129901149706,
3.507188109405541,
8.5908213
],
[
1.6533043300383237,
1.1690627031351808,
2.8636071000000003
],
[
0,
0,
0
]
] | [
[
4.9599129901149706,
0,
2.8636071000000003
],
[
1.6533043300383237,
4.676250812540721,
2.8636071000000003
],
[
0,
0,
5.7272142
]
] | [
56,
11,
11,
82
] | [
1,
1,
1
] | -0.251145 | 0 | 0.042967 | 225 | 225 | [
"Ba",
"Na",
"Pb"
] |
mp-622105 | mp-622105 | Ba2DyCu3O7 | # generated using pymatgen
data_Ba2DyCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83805600
_cell_length_b 3.94605700
_cell_length_c 11.78566700
_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_Ba2DyCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83805600
_cell_length_b 3.94605700
_cell_length_c 11.78566700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
8.033358126207
],
[
0,
0,
3.7523088737930004
],
[
0,
0,
0
],
[
1.9190279999999997,
1.9730285,
10.063321410287001
],
[
1.9190279999999997,
1.9730285,
1.7223455897130002
],
[
1.9190279999999997,
1.9730285,
5.8928335
... | [
[
3.838056,
0,
2.350131497674147e-16
],
[
-2.4162630371515036e-16,
3.946057,
2.4162630371515036e-16
],
[
0,
0,
11.785667
]
] | [
56,
56,
66,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.189149 | 0 | 0.030416 | 47 | 47 | [
"Ba",
"Cu",
"Dy",
"O"
] |
mp-1206346 | mp-1206346 | MgPt7 | # generated using pymatgen
data_MgPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61848805
_cell_length_b 5.61848805
_cell_length_c 5.61848805
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94574200
_cell_length_b 7.94574200
_cell_length_c 7.94574200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
0
],
[
2.4328766910796467,
1.4985557328938263e-16,
4.2138660375
],
[
5.676712279185842,
2.293738141404144,
9.8323540875
],
[
2.432876691079646,
1.4985557328938263e-16,
7.0231100625
],
[
5.676712279185842,
2.293738141404144,
7.023110... | [
[
4.865753382159293,
0,
2.8092440250000004
],
[
1.621917794053098,
4.587476282808287,
2.8092440250000004
],
[
0,
0,
5.61848805
]
] | [
12,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.297313 | 0 | 0 | 225 | 225 | [
"Mg",
"Pt"
] |
mp-1111623 | mp-1111623 | K2NaSbF6 | # generated using pymatgen
data_K2NaSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32922087
_cell_length_b 6.32922087
_cell_length_c 6.32922087
_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_K2NaSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95086999
_cell_length_b 8.95086999
_cell_length_c 8.95086999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8270886865275497,
1.291946800072855,
3.164610435
],
[
5.481266059582646,
3.875840400218557,
9.493831304999999
],
[
3.654177373055097,
2.583893600145706,
6.3292208699999986
],
[
0,
0,
0
],
[
2.7241088397103668,
3.8992091339382746,
4.7182... | [
[
5.481266059582647,
0,
3.1646104349999993
],
[
1.8270886865275477,
5.167787200291408,
3.164610434999999
],
[
0,
0,
6.329220869999999
]
] | [
19,
19,
11,
51,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.87047 | 4.0336 | 0.057962 | 225 | 225 | [
"F",
"K",
"Na",
"Sb"
] |
mp-22722 | mp-22722 | NbSiPd | # generated using pymatgen
data_NbSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79767700
_cell_length_b 6.48368300
_cell_length_c 7.49140900
_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_NbSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79767700
_cell_length_b 6.48368300
_cell_length_c 7.49140900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.84825775,
3.4206614771400004,
6.253446171341
],
[
0.9494192499999997,
6.304863022859999,
2.507741671341001
],
[
2.84825775,
0.17881997714,
4.983667328659
],
[
0.9494192499999998,
3.06302152286,
1.2379628286590003
],
[
0.9494192499999999,
1.... | [
[
3.797677,
0,
2.3254064911227615e-16
],
[
-3.9701108163180544e-16,
6.483683,
3.9701108163180544e-16
],
[
0,
0,
7.491409
]
] | [
41,
41,
41,
41,
14,
14,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.663214 | 0 | 0 | 62 | 62 | [
"Nb",
"Si",
"Pd"
] |
mp-10489 | mp-10489 | Cs2Ti(CuSe2)2 | # generated using pymatgen
data_Cs2Ti(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91354300
_cell_length_b 5.91354300
_cell_length_c 14.54037900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Cs2Ti(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91354300
_cell_length_b 5.91354300
_cell_length_c 14.54037900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
4.479100788033,
4.479100788033,
5.485316443123e-16
],
[
1.4344422119669997,
4.479100788033,
7.2701895
],
[
4.479100788033,
1.434442211967,
7.2701895
],
[
1.434442211967,
1.434442211967,
1.7566850634472356e-16
],
[
2.9567715,
2.9567715,
3.... | [
[
5.913543,
0,
3.621000753285118e-16
],
[
-3.621000753285118e-16,
5.913543,
3.621000753285118e-16
],
[
0,
0,
14.540379
]
] | [
55,
55,
55,
55,
22,
22,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.171617 | 1.6398 | 0 | 132 | 132 | [
"Cs",
"Cu",
"Se",
"Ti"
] |
mp-1014257 | mp-1014257 | Ti3ZnN | # generated using pymatgen
data_Ti3ZnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57436033
_cell_length_b 5.57436033
_cell_length_c 8.34463700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.92445861
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti3ZnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08006800
_cell_length_b 10.71481001
_cell_length_c 8.34463700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-5.181348885543794e-16,
4.024086190239254,
3.8227783453440005
],
[
1.5400340006433944,
1.3333188127020026,
7.995096845344001
],
[
1.5400340006433944,
1.3333188127020026,
4.5218586546560005
],
[
-5.181348885543794e-16,
4.024086190239254,
0.349540154656000... | [
[
3.080068001286789,
0,
8.725122534345585e-16
],
[
-1.5400340006433948,
5.357405002941257,
3.413311267714242e-16
],
[
0,
0,
8.344637
]
] | [
22,
22,
22,
22,
22,
22,
30,
30,
7,
7
] | [
1,
1,
1
] | -0.971512 | 0 | 0 | 63 | 63 | [
"Ti",
"Zn",
"N"
] |
mp-975886 | mp-975886 | PrSmZn2 | # generated using pymatgen
data_PrSmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20557446
_cell_length_b 5.20557446
_cell_length_c 5.20557446
_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_PrSmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36179400
_cell_length_b 7.36179400
_cell_length_c 7.36179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.005439815767642,
2.125166874177347,
5.205574460000002
],
[
0,
0,
0
],
[
4.508159723651462,
3.1877503112660204,
7.808361690000001
],
[
1.5027199078838207,
1.062583437088674,
2.602787230000001
]
] | [
[
4.5081597236514614,
0,
2.6027872300000006
],
[
1.5027199078838207,
4.250333748354694,
2.6027872300000006
],
[
0,
0,
5.20557446
]
] | [
59,
62,
30,
30
] | [
1,
1,
1
] | -0.316245 | 0 | 0.001715 | 225 | 225 | [
"Pr",
"Sm",
"Zn"
] |
mp-1225184 | mp-1225184 | Er(Fe5Re)2 | # generated using pymatgen
data_Er(Fe5Re)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69642800
_cell_length_b 6.47323378
_cell_length_c 6.47323378
_cell_angle_alpha 96.93615450
_cell_angle_beta 111.26963946
_cell_angle_gamma 68.73036054
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Er(Fe5Re)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69642800
_cell_length_b 8.47760001
_cell_length_c 8.58399001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.874693799010494,
4.707265179753022,
2.992810673065775
],
[
2.6628030285324362,
1.324565999678429,
6.106023105127435
],
[
4.853312592864772,
4.659481013149565,
6.952081748354815
],
[
1.6841842346781581,
1.3723501662818847,
2... | [
[
4.376524140851483,
0,
1.703664404666654
],
[
2.160972686691448,
6.0318311794314505,
0.9219355946839388
],
[
0,
0,
6.473233778842617
]
] | [
68,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
75,
75
] | [
1,
1,
1
] | -0.044304 | 0 | 0.018441 | 71 | 71 | [
"Er",
"Fe",
"Re"
] |
mp-7644 | mp-7644 | LuAsO4 | # generated using pymatgen
data_LuAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86951320
_cell_length_b 5.86951320
_cell_length_c 5.86951320
_cell_angle_alpha 106.61874077
_cell_angle_beta 106.61874077
_cell_angle_gamma 115.34047267
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LuAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01399800
_cell_length_b 7.01399800
_cell_length_c 6.27793000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.43758460059129,
1.1694569622047748,
1.2560652118771354
],
[
-0.935922642149951,
3.5083708866143244,
1.25606521218014
],
[
1.2508309792206693,
2.3389139244095496,
4.190821812028638
],
[
1.1317886409870936,
4.045366812347361,
... | [
[
5.62433822196191,
0,
-1.6786913882743666
],
[
-3.1226762635205714,
4.677827848819099,
-1.678691387668358
],
[
0,
0,
5.8695132
]
] | [
71,
71,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.858333 | 3.5642 | 0 | 141 | 141 | [
"Lu",
"As",
"O"
] |
mp-1105594 | mp-1105594 | La3Cu3Sb4 | # generated using pymatgen
data_La3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56574815
_cell_length_b 8.56574815
_cell_length_c 8.56574815
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.89087400
_cell_length_b 9.89087400
_cell_length_c 9.89087400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.561640154307336,
0.874238009671149,
3.5690617281380987
],
[
3.5331908523193345,
2.622714029013446,
-0.7138123463871777
],
[
-6.619224720948813e-16,
1.7484760193422966,
2.1414370374999994
],
[
-4.440892098500626e-16,
5.245428058026892,
-2.1414370375
]... | [
[
8.075864805301338,
0,
-2.855249384599262
],
[
-4.03793240265067,
6.993904077369189,
-2.855249382700369
],
[
0,
0,
8.56574815
]
] | [
57,
57,
57,
57,
57,
57,
29,
29,
29,
29,
29,
29,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.915089 | 0.4256 | 0 | 220 | 220 | [
"Cu",
"La",
"Sb"
] |
mp-1219686 | mp-1219686 | Rb(Nb3Te4)2 | # generated using pymatgen
data_Rb(Nb3Te4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71123801
_cell_length_b 10.92403513
_cell_length_c 10.93047100
_cell_angle_alpha 60.03587527
_cell_angle_beta 90.00662225
_cell_angle_gamma 90.00628097
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Rb(Nb3Te4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92725307
_cell_length_b 10.92725307
_cell_length_c 3.71123801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.8556189926056237,
0,
10.930685472567317
],
[
2.7762120431392003,
5.793654315570087,
8.679365649435205
],
[
2.77632289970682,
8.511613573239682,
11.599853956792632
],
[
2.776145639838349,
4.623186311200874,
12.496438576820033
],
[
0.935592858627... | [
[
3.7112379852112474,
0,
0.0004289451346313583
],
[
0.0005669165555211462,
9.463910059018344,
5.456092887304169
],
[
0,
0,
10.930471
]
] | [
37,
41,
41,
41,
41,
41,
41,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.723596 | 0 | 0.005291 | 147 | 147 | [
"Nb",
"Rb",
"Te"
] |
mp-1218471 | mp-1218471 | Sr3TiRuO7 | # generated using pymatgen
data_Sr3TiRuO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94744700
_cell_length_b 3.94744700
_cell_length_c 10.67968141
_cell_angle_alpha 79.34988433
_cell_angle_beta 79.34988433
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr3TiRuO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94744700
_cell_length_b 3.94744700
_cell_length_c 20.61692800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8649139968256583,
1.9320712878926247,
9.917095250265266
],
[
1.1830741276037826,
1.2256817486778566,
6.291270668904389
],
[
2.5650720904849873,
2.6574427270299803,
2.9606601522538387
],
[
3.374942151322208,
3.4964729443802787,
7.267313773087997
],
... | [
[
3.879448572304812,
0,
-0.7295317626060931
],
[
-0.13718879166220072,
3.877022043012135,
-0.7295321317455971
],
[
0,
0,
10.679681594569754
]
] | [
38,
38,
38,
22,
44,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.922146 | 0 | 0.004806 | 107 | 107 | [
"O",
"Ru",
"Sr",
"Ti"
] |
mp-1025934 | mp-1025934 | Mo2W(SeS2)2 | # generated using pymatgen
data_Mo2W(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23349988
_cell_length_b 3.23349988
_cell_length_c 29.80695000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999746
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Mo2W(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23349988
_cell_length_b 3.23349988
_cell_length_c 29.80695000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
26.3597166186
],
[
1.616750002070403,
0.9334310011258566,
19.46504120715
],
[
0,
0,
12.568875448200002
],
[
1.616750002070403,
0.9334310011258566,
14.284444262400001
],
[
1.616750002070403,
0.9334310011258566,
10.8531874062
],
[... | [
[
3.2335000041408057,
0,
9.159760024502318e-16
],
[
-1.6167500020704024,
2.8002930033775697,
1.9799476390426754e-16
],
[
0,
0,
29.80695
]
] | [
42,
42,
74,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.079179 | 0.5612 | 0.065325 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-37473 | mp-37473 | TiOF2 | # generated using pymatgen
data_TiOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80470200
_cell_length_b 3.80470200
_cell_length_c 7.89354000
_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_TiOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80470200
_cell_length_b 3.80470200
_cell_length_c 7.89354000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
0,
0,
3.94677
],
[
1.902351,
0,
1.164854031502383e-16
],
[
-1.164854031502383e-16,
1.902351,
3.94677
],
[
1.902351,
0,
3.94677
],
[
-1.164854031502383e-16,
1.902351,
1.164854031502383e-16
],
[
0,
0... | [
[
3.804702,
0,
2.329708063004766e-16
],
[
-2.329708063004766e-16,
3.804702,
2.329708063004766e-16
],
[
0,
0,
7.89354
]
] | [
22,
22,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.539388 | 1.832 | 0.078776 | 131 | 131 | [
"Ti",
"O",
"F"
] |
mp-1189647 | mp-1189647 | Ba(FeSb3)4 | # generated using pymatgen
data_Ba(FeSb3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00813864
_cell_length_b 8.00813864
_cell_length_c 8.00813864
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba(FeSb3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24700200
_cell_length_b 9.24700200
_cell_length_c 9.24700200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.8875363793748035,
3.26930890948701,
1.3346897730374532
],
[
2.1338621354907984e-17,
3.695957634198152e-17,
4.00406932
],
[
-1.887536379374805,
3.2693089094870107,
-1.3346897730374532
],
[
-1.8013287796104106e-15,
6.538617818974... | [
[
7.550145517499218,
0,
-2.6693795478501867
],
[
-3.7750727587496105,
6.538617818974021,
-2.669379546074907
],
[
0,
0,
8.00813864
]
] | [
56,
26,
26,
26,
26,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.314839 | 0 | 0 | 204 | 204 | [
"Ba",
"Fe",
"Sb"
] |
mp-1209256 | mp-1209256 | Sr2GdTa(CuO4)2 | # generated using pymatgen
data_Sr2GdTa(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93505100
_cell_length_b 3.93505100
_cell_length_c 11.73933000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Sr2GdTa(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93505100
_cell_length_b 3.93505100
_cell_length_c 11.73933000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
1.9675254999999998,
1.9675255,
2.3610962249100003
],
[
1.9675254999999998,
1.9675255,
9.378233775090001
],
[
1.9675254999999998,
1.9675255,
5.869665
],
[
0,
0,
0
],
[
0,
0,
4.23350762058
],
[
0,
0,
7.5058223794200005
],
... | [
[
3.935051,
0,
2.409523805815796e-16
],
[
-2.409523805815796e-16,
3.935051,
2.409523805815796e-16
],
[
0,
0,
11.73933
]
] | [
38,
38,
64,
73,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.771733 | 0 | 0.043867 | 123 | 123 | [
"Cu",
"Gd",
"O",
"Sr",
"Ta"
] |
mp-971669 | mp-971669 | FeSb3 | # generated using pymatgen
data_FeSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94865136
_cell_length_b 7.94865136
_cell_length_c 7.94865136
_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_FeSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17831201
_cell_length_b 9.17831201
_cell_length_c 9.17831201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
3.747030186022608,
1.9557766732892786e-16,
6.62387613274597
],
[
7.494060372045216,
4.5579578303807596e-17,
1.3247752254919387
],
[
1.873515093011303,
3.24502332912334,
1.3247752263729846
],
[
5.620545279033911,
3.2450233291233386,
3.9743256791189547
]... | [
[
7.494060372045216,
0,
-2.649550454508062
],
[
-3.7470301860226094,
6.490046658246678,
-2.6495504527459697
],
[
0,
0,
7.948651360000001
]
] | [
26,
26,
26,
26,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.167013 | 0 | 0 | 204 | 204 | [
"Fe",
"Sb"
] |
mp-1518565 | mp-1518565 | BaEuDyWO6 | # generated using pymatgen
data_BaEuDyWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96663149
_cell_length_b 5.95781868
_cell_length_c 8.45954494
_cell_angle_alpha 89.71170029
_cell_angle_beta 89.94812135
_cell_angle_gamma 90.68287480
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaEuDyWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95781868
_cell_length_b 5.96663149
_cell_length_c 8.45954494
_cell_angle_alpha 90.05187865
_cell_angle_beta 90.28829971
_cell_angle_gamma 90.68287480
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0573811911285804,
3.0021303672866693,
6.338245660705012
],
[
2.8292228833777973,
2.9640745711147796,
2.0859184726931908
],
[
0.07478919391021643,
5.948906046506653,
6.334870134963761
],
[
5.811814880596162,
0.01729889189479624,
2.089293998434441
],
... | [
[
5.95774325774446,
0,
-0.029978301442024027
],
[
-0.07113918323808263,
5.966204938401449,
-0.005402505159774907
],
[
0,
0,
8.45954494
]
] | [
56,
56,
63,
63,
66,
66,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.122702 | 0.1035 | 0.011361 | 2 | 2 | [
"Ba",
"Dy",
"Eu",
"O",
"W"
] |
mp-975531 | mp-975531 | RbCr5Te8 | # generated using pymatgen
data_RbCr5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44579638
_cell_length_b 10.44579638
_cell_length_c 9.66088448
_cell_angle_alpha 75.99453223
_cell_angle_beta 75.99453223
_cell_angle_gamma 22.35289334
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_RbCr5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.49538201
_cell_length_b 4.04944000
_cell_length_c 9.66088448
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.28190946
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7553448313532574,
4.68115100013682,
-1.5614906829089163
],
[
0,
0,
0
],
[
2.1623324250236955,
9.228224473327721,
0.49839073327078326
],
[
2.644548093576443,
3.100869320906632,
2.939023100671184
],
[
0.8661415691300717,
6.261432679367009,
... | [
[
3.9726420438040715,
0,
-0.7849073316659224
],
[
-0.4619523810975569,
9.36230200027364,
-2.3380740341519104
],
[
0,
0,
10.44579638
]
] | [
37,
24,
24,
24,
24,
24,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.562533 | 0 | 0 | 12 | 12 | [
"Cr",
"Rb",
"Te"
] |
mp-7124 | mp-7124 | TbSiPt | # generated using pymatgen
data_TbSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31179700
_cell_length_b 7.05988700
_cell_length_c 7.47018500
_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_TbSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31179700
_cell_length_b 7.05988700
_cell_length_c 7.47018500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0779492499999996,
7.029409467821,
5.958794760245
],
[
1.0779492499999999,
3.4994659678209996,
5.246482739755001
],
[
3.2338477500000002,
0.030477532178999997,
1.511390239755
],
[
3.2338477500000002,
3.560421032179,
2.2237022602450005
],
[
1.077... | [
[
4.311797,
0,
2.64021419731158e-16
],
[
-4.322934008446005e-16,
7.059887,
4.322934008446005e-16
],
[
0,
0,
7.470185
]
] | [
65,
65,
65,
65,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.182099 | 0 | 0 | 62 | 62 | [
"Pt",
"Si",
"Tb"
] |
mp-30473 | mp-30473 | Ca3Ga5 | # generated using pymatgen
data_Ca3Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86476306
_cell_length_b 5.86476306
_cell_length_c 15.04904900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.15866945
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47368600
_cell_length_b 10.84287400
_cell_length_c 15.04904900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.133492790630938e-16,
1.4130433396344513,
3.7622622499999987
],
[
2.236843000048602,
4.00839366019079,
11.286786750000001
],
[
2.2368430000486024,
0.9556909143291935,
13.393533217608
],
[
-1.8479908355610759e-16,
4.465746085496048,
1.655515782391999
]... | [
[
4.473686000097205,
0,
1.2672921024706957e-15
],
[
-2.2368430000486033,
5.421436999825241,
3.5911316545933177e-16
],
[
0,
0,
15.049049
]
] | [
20,
20,
20,
20,
20,
20,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.51522 | 0 | 0 | 63 | 63 | [
"Ca",
"Ga"
] |
mp-1205641 | mp-1205641 | Rb2P2Pt | # generated using pymatgen
data_Rb2P2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90267850
_cell_length_b 7.90267850
_cell_length_c 6.31885000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.26084736
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2P2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64700800
_cell_length_b 14.33968600
_cell_length_c 6.31885000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.739137500000001,
1.2804802752146316,
2.762398522379085
],
[
1.5797125000000019,
4.75013374642448,
2.3448533801974873
],
[
4.739137500000002,
3.4973762038673217,
-0.35773849212095077
],
[
1.579712500000001,
2.5332378177717896,
5.464990394697523
],
[... | [
[
6.31885,
0,
3.869179713396127e-16
],
[
2.3088620078557477e-15,
6.030614021639113,
-2.79542659742343
],
[
0,
0,
7.902678500000001
]
] | [
37,
37,
37,
37,
15,
15,
15,
15,
78,
78
] | [
1,
1,
1
] | -0.512985 | 0.9465 | 0 | 63 | 63 | [
"P",
"Pt",
"Rb"
] |
mp-754150 | mp-754150 | La3GaO6 | # generated using pymatgen
data_La3GaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59705361
_cell_length_b 7.59705361
_cell_length_c 5.70720500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.88836386
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La3GaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47013400
_cell_length_b 11.88181200
_cell_length_c 5.70720500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0410841842500003,
2.2241114475303583,
0.1484892790769986
],
[
0.18748168425000022,
0.6408411526161306,
2.1349574736162835
],
[
3.269674866115,
2.930403799753827,
3.9203889469499056
],
[
0.41607236611500004,
4.475253544366757,
1.9821255355328589
],
... | [
[
5.707205,
0,
3.494655167663885e-16
],
[
-4.534657281029681e-16,
7.405657344120584,
-1.6945391275172363
],
[
0,
0,
7.59705361
]
] | [
57,
57,
57,
57,
57,
57,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.521538 | 3.8351 | 0.002246 | 36 | 36 | [
"La",
"Ga",
"O"
] |
mp-2884 | mp-2884 | Cs2Mn3S4 | # generated using pymatgen
data_Cs2Mn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69763797
_cell_length_b 9.69763797
_cell_length_c 9.69763797
_cell_angle_alpha 143.16876729
_cell_angle_beta 105.96041935
_cell_angle_gamma 85.67706103
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2Mn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12711600
_cell_length_b 11.67771800
_cell_length_c 14.22202800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.715985103323788,
1.0848296781995814,
10.329033034255037
],
[
2.4170465840406727,
3.4277264092715063,
7.535985148459597
],
[
5.737346131691727,
5.59740381593112,
6.763846541999164
],
[
3.438407612408614,
7.940300547003046,
3.9707986562037223
],
[
... | [
[
5.81334604856937,
0,
1.9356028038832431
],
[
2.34104666716303,
9.025130225202627,
2.666590916785809
],
[
0,
0,
9.697637969789708
]
] | [
55,
55,
55,
55,
25,
25,
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.020455 | 0.4191 | 0 | 72 | 72 | [
"Cs",
"Mn",
"S"
] |
mp-861882 | mp-861882 | LiGeIr2 | # generated using pymatgen
data_LiGeIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20362819
_cell_length_b 4.20362819
_cell_length_c 4.20362819
_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_LiGeIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94482800
_cell_length_b 5.94482800
_cell_length_c 5.94482800
_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
],
[
2.4269658670695984,
1.7161240223132033,
4.203628189999999
],
[
1.2134829335347996,
0.8580620111566016,
2.101814094999999
],
[
3.640448800604398,
2.5741860334698043,
6.305442284999998
]
] | [
[
3.6404488006043993,
0,
2.1018140949999995
],
[
1.2134829335347987,
3.432248044626405,
2.101814094999999
],
[
0,
0,
4.203628189999999
]
] | [
3,
32,
77,
77
] | [
1,
1,
1
] | -0.412385 | 0 | 0 | 225 | 225 | [
"Li",
"Ge",
"Ir"
] |
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