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-1225812 | mp-1225812 | Eu(GaGe2)2 | # generated using pymatgen
data_Eu(GaGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15495977
_cell_length_b 6.15495977
_cell_length_c 13.08936600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.96206101
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Eu(GaGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21407000
_cell_length_b 11.56614599
_cell_length_c 13.08936600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-1.114332894773981e-16,
2.3493849710210863,
9.8170245
],
[
2.1070349987918426,
3.4336880255945275,
3.2723415000000013
],
[
2.107034998791843,
2.827517880235272,
12.451272496866
],
[
-1.41701301476439e-15,
2.955555116380341,
0.6380935031339996
],
[
... | [
[
4.214069997583689,
0,
1.1937488744360859e-15
],
[
-2.107034998791847,
5.783072996615613,
3.768825890605614e-16
],
[
0,
0,
13.089366
]
] | [
63,
63,
31,
31,
31,
31,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.222708 | 0 | 0.056397 | 63 | 63 | [
"Eu",
"Ga",
"Ge"
] |
mp-7475 | mp-7475 | La2S3 | # generated using pymatgen
data_La2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16067400
_cell_length_b 7.61656600
_cell_length_c 15.88406400
_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_La2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16067400
_cell_length_b 7.61656600
_cell_length_c 15.88406400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0401685,
1.116786606316,
12.627576734976001
],
[
3.1205054999999997,
6.499779393683999,
3.256487265024001
],
[
1.0401684999999998,
4.925069606316,
11.198519265024
],
[
3.1205055,
2.691496393684,
4.685544734976001
],
[
1.0401684999999996,
5.... | [
[
4.160674,
0,
2.5476780481978073e-16
],
[
-4.66380158619728e-16,
7.616566,
4.66380158619728e-16
],
[
0,
0,
15.884064
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.494365 | 1.0358 | 0 | 62 | 62 | [
"La",
"S"
] |
mp-677191 | mp-677191 | BaLaZnRuO6 | # generated using pymatgen
data_BaLaZnRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74025396
_cell_length_b 5.74025396
_cell_length_c 5.74025396
_cell_angle_alpha 120.94999924
_cell_angle_beta 120.94999924
_cell_angle_gamma 88.36228106
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BaLaZnRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65763200
_cell_length_b 5.65763200
_cell_length_c 8.23313200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6719494523366265,
2.331412752623207,
-2.7880996244346203
],
[
0,
0,
0
],
[
3.2974427989604544,
1.1657063763116038,
0.08202735524884863
],
[
0.046456105712798346,
3.497119128934811,
0.08202735588191112
],
[
-0.7647771124598375,
2.36591299853... | [
[
4.922936145584283,
0,
-2.788099625067683
],
[
-1.5790372409110303,
4.662825505246414,
-2.788099623801558
],
[
0,
0,
5.74025396
]
] | [
56,
57,
30,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.468308 | 0.4875 | 0.04395 | 82 | 82 | [
"Ba",
"La",
"O",
"Ru",
"Zn"
] |
mp-1187730 | mp-1187730 | Y2ZnRh | # generated using pymatgen
data_Y2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95482449
_cell_length_b 4.95482449
_cell_length_c 4.95482449
_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_Y2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00717999
_cell_length_b 7.00717999
_cell_length_c 7.00717999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.291003879633275,
3.0341979413864726,
7.432236735000003
],
[
1.4303346265444248,
1.0113993137954904,
2.477412245000001
],
[
0,
0,
0
],
[
2.86066925308885,
2.022798627590982,
4.954824490000002
]
] | [
[
4.291003879633275,
0,
2.477412245000002
],
[
1.430334626544425,
4.0455972551819634,
2.477412245000002
],
[
0,
0,
4.95482449
]
] | [
39,
39,
30,
45
] | [
1,
1,
1
] | -0.598445 | 0 | 0.011048 | 225 | 225 | [
"Rh",
"Y",
"Zn"
] |
mp-685608 | mp-685608 | K2UF6 | # generated using pymatgen
data_K2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29681069
_cell_length_b 7.29681069
_cell_length_c 7.31219005
_cell_angle_alpha 81.53615177
_cell_angle_beta 81.53615177
_cell_angle_gamma 120.20294680
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27441600
_cell_length_b 12.65135000
_cell_length_c 7.31219005
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.17414382
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.950062235249994,
1.1168358753233953,
3.976014709581775
],
[
3.4750311176249964,
3.2383154541678354,
2.902031111040887
],
[
3.4750311176249955,
5.2088391248091135,
6.558126136040887
],
[
6.950062235249993,
3.087359545964673,
7.632109734581775
],
[
... | [
[
6.950062235249993,
0,
2.147967197081775
],
[
3.4750311176249964,
6.325675000132508,
1.073983598540887
],
[
0,
0,
7.31219005
]
] | [
19,
19,
19,
19,
92,
92,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.627526 | 0.345 | 0.01119 | 15 | 15 | [
"F",
"K",
"U"
] |
mp-20622 | mp-20622 | SiPd3 | # generated using pymatgen
data_SiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34204300
_cell_length_b 5.85991300
_cell_length_c 7.63112400
_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_SiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34204300
_cell_length_b 5.85991300
_cell_length_c 7.63112400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.832815956341,
0.609735667476,
5.723343
],
[
0.16179445634099987,
2.320220832524,
1.9077810000000002
],
[
5.180248543659,
3.539692167476,
5.723343000000001
],
[
2.5092270436589996,
5.250177332523999,
1.9077810000000004
],
[
3.6224073060419997,
... | [
[
5.342043,
0,
3.2710579304287625e-16
],
[
-3.588161849365982e-16,
5.859913,
3.588161849365982e-16
],
[
0,
0,
7.631124
]
] | [
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.606753 | 0 | 0 | 62 | 62 | [
"Si",
"Pd"
] |
mp-1221290 | mp-1221290 | Na2TbO3 | # generated using pymatgen
data_Na2TbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98299837
_cell_length_b 5.98299837
_cell_length_c 5.95769651
_cell_angle_alpha 80.07803245
_cell_angle_beta 80.07803245
_cell_angle_gamma 119.73390482
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2TbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00704600
_cell_length_b 10.34893600
_cell_length_c 5.95769651
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.07402974
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.085773466681384,
2.4768722940197603,
0.4812460424103233
],
[
5.618806817185581,
0.790325365320413,
3.5284908198721117
],
[
4.552740116177187,
4.1634192227191065,
-2.5659987350514637
],
[
2.9342946198293713,
0,
-0.5132757644356
],
[
2.4095982573... | [
[
5.868589239658743,
0,
-1.0265515288712
],
[
-1.5656315459547177,
4.953744588039521,
-2.9674032274369533
],
[
0,
0,
5.98299837
]
] | [
11,
11,
11,
11,
65,
65,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.448326 | 0 | 0.075979 | 12 | 12 | [
"Na",
"O",
"Tb"
] |
mp-1176433 | mp-1176433 | MnF3 | # generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82904300
_cell_length_b 4.81007300
_cell_length_c 10.10668829
_cell_angle_alpha 65.18474527
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81007300
_cell_length_b 4.82904300
_cell_length_c 10.10668829
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.81525473
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4135737031497158,
2.429047261344001,
7.456242105211007
],
[
4.787727483603147,
0.014525761344000052,
5.884216831719301
],
[
0.013139974232094712,
4.814517238656,
3.0094224595675705
],
[
2.387293754685527,
2.399995738656,
1.4373971860758672
],
[
... | [
[
4.800867457835242,
0,
-0.2974456549146129
],
[
-2.9569360264474663e-16,
4.829043,
2.9569360264474663e-16
],
[
0,
0,
9.191084946201485
]
] | [
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.715812 | 0 | 0.050794 | 14 | 14 | [
"F",
"Mn"
] |
mp-1105310 | mp-1105310 | TiCr(BIr)2 | # generated using pymatgen
data_TiCr(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19368400
_cell_length_b 8.58416200
_cell_length_c 8.58518968
_cell_angle_alpha 119.99604031
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TiCr(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58467584
_cell_length_b 8.58467584
_cell_length_c 3.19368400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-2.683764581201853e-16,
4.3829201743235595,
-2.53007628928606
],
[
-1.8679137324497374e-16,
3.0505346255757195,
1.7619866818083123
],
[
-4.552151748322413e-16,
7.43422797739201,
0.7707885791551952
],
[
-3.7802210698020273e-16,
6.173569509892917,
3.559242... | [
[
3.193684,
0,
1.9555674440440579e-16
],
[
-4.552256450220769e-16,
7.434398968568287,
-4.291567221702904
],
[
0,
0,
8.58518968
]
] | [
22,
22,
22,
24,
24,
24,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.626484 | 0 | 0.067461 | 189 | 189 | [
"B",
"Cr",
"Ir",
"Ti"
] |
mp-1184757 | mp-1184757 | K2CdAu | # generated using pymatgen
data_K2CdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87611392
_cell_length_b 5.87611392
_cell_length_c 5.87611392
_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_K2CdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31008000
_cell_length_b 8.31008000
_cell_length_c 8.31008000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6962879767504533,
1.199456731205454,
2.938056959999999
],
[
5.08886393025136,
3.598370193616362,
8.814170879999999
],
[
0,
0,
0
],
[
3.392575953500907,
2.3989134624109085,
5.876113919999999
]
] | [
[
5.08886393025136,
0,
2.9380569600000004
],
[
1.6962879767504533,
4.797826924821816,
2.93805696
],
[
0,
0,
5.876113919999999
]
] | [
19,
19,
48,
79
] | [
1,
1,
1
] | -0.116864 | 0 | 0.053484 | 225 | 225 | [
"Au",
"Cd",
"K"
] |
mp-1516659 | mp-1516659 | BaSmEuSbO6 | # generated using pymatgen
data_BaSmEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04928139
_cell_length_b 6.04928139
_cell_length_c 6.04928139
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaSmEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55497578
_cell_length_b 8.55497578
_cell_length_c 8.55497578
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.746277119460149,
1.2348043930011798,
3.0246406950000018
],
[
3.4925542389202953,
2.46960878600236,
6.049281390000001
],
[
5.238831358380441,
3.7044131790035406,
9.073922085
],
[
0,
0,
0
],
[
2.5640959600570636,
3.7826470760683226,
4.441... | [
[
5.238831358380441,
0,
3.0246406949999995
],
[
1.7462771194601467,
4.939217572004721,
3.0246406950000004
],
[
0,
0,
6.04928139
]
] | [
56,
62,
63,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.976795 | 0.5839 | 0.064483 | 216 | 216 | [
"Ba",
"Eu",
"O",
"Sb",
"Sm"
] |
mp-753746 | mp-753746 | Rb2O | # generated using pymatgen
data_Rb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44257030
_cell_length_b 6.44257030
_cell_length_c 6.44257048
_cell_angle_alpha 39.22487600
_cell_angle_beta 39.22487600
_cell_angle_gamma 39.22487956
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | # generated using pymatgen
data_Rb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32497584
_cell_length_b 4.32497584
_cell_length_c 17.81696295
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5321768484879459,
0.9596106668976685,
2.1426716714549987
],
[
4.32027157030322,
2.70580950681316,
7.203307787725516
],
[
0,
0,
0
]
] | [
[
4.074060472822353,
0,
1.4517044895902584
],
[
1.7783879459688126,
3.665420173710829,
1.4517044895902584
],
[
0,
0,
6.44257048
]
] | [
37,
37,
8
] | [
1,
1,
1
] | -1.133168 | 0.4836 | 0 | 166 | 166 | [
"Rb",
"O"
] |
mp-1078680 | mp-1078680 | MgSiSb2 | # generated using pymatgen
data_MgSiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51167337
_cell_length_b 7.51167337
_cell_length_c 7.51167337
_cell_angle_alpha 129.19695377
_cell_angle_beta 129.19695377
_cell_angle_gamma 74.69387262
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MgSiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44440200
_cell_length_b 6.44440200
_cell_length_c 11.94321200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.037857551388816,
1.4178607720885206,
0.9914515001300859
],
[
2.2543328173725383,
2.835721544177041,
-2.7643851850267707
],
[
0.4708080833562614,
4.253582316265562,
0.9914514998163724
],
[
3.9843602253063413,
4.792817453663179,
... | [
[
5.821382285405093,
0,
-2.7643851847130576
],
[
-1.3127166506600159,
5.671443088354082,
-2.7643851853404837
],
[
0,
0,
7.51167337
]
] | [
12,
12,
14,
14,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.135004 | 1.2745 | 0.048019 | 122 | 122 | [
"Mg",
"Sb",
"Si"
] |
mp-644418 | mp-644418 | CaH2CClO3 | # generated using pymatgen
data_CaH2CClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18781823
_cell_length_b 6.18781823
_cell_length_c 7.10154953
_cell_angle_alpha 58.62058083
_cell_angle_beta 58.62058083
_cell_angle_gamma 74.59625033
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaH2CClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84473601
_cell_length_b 7.49917000
_cell_length_c 7.10154953
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.88676200
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.1048575873678579,
0.7218441288231074,
1.7002141798660078
],
[
2.0457138760493594,
4.560779668777299,
0.563914768745796
],
[
2.8937465496394217,
3.386035071290718,
3.2504966140396117
],
[
1.7200201912215354,
4.349966000886459,
-2.9788111780459543
],
... | [
[
5.723882336832199,
0,
-2.3508010212735364
],
[
-2.573310873414983,
5.282623797600406,
-1.9393430354917638
],
[
0,
0,
6.554273005377104
]
] | [
20,
20,
1,
1,
1,
1,
6,
6,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.996504 | 3.5861 | 0.015833 | 12 | 12 | [
"C",
"Ca",
"Cl",
"H",
"O"
] |
mp-30045 | mp-30045 | CoGe2 | # generated using pymatgen
data_CoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15815487
_cell_length_b 6.15815487
_cell_length_c 5.67677800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 125.12634772
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67499000
_cell_length_b 10.93096401
_cell_length_c 5.67677800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9300294224972308,
8.171689414871264e-32,
3.7175540637090956
],
[
4.448361323792171,
2.838389,
2.410120578730203
],
[
3.1066343800926473,
1.516885852708802e-31,
-0.17426616366688183
],
[
0.5883024787977094,
2.838389,
1.133167321312011
],
[
1.718... | [
[
5.036663802589879,
0,
-2.614866969957787
],
[
2.173393456155713e-15,
5.676778,
3.4760240035850566e-16
],
[
0,
0,
6.15815487
]
] | [
27,
27,
27,
27,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.153152 | 0 | 0 | 64 | 64 | [
"Co",
"Ge"
] |
mp-1229140 | mp-1229140 | Ag2SnBiSe4 | # generated using pymatgen
data_Ag2SnBiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.82813587
_cell_length_b 13.82813587
_cell_length_c 13.82813618
_cell_angle_alpha 17.14541510
_cell_angle_beta 17.14541510
_cell_angle_gamma 17.14541564
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ag2SnBiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12256392
_cell_length_b 4.12256392
_cell_length_c 40.86526031
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.074021428249652,
1.8016768889833255,
7.264560796409001
],
[
1.4669900526621757,
0.8597994958528387,
4.096766793424987
],
[
4.592077379096877,
2.6914059903131062,
11.022578790962346
],
[
6.044782330828856,
3.5428330213658596,
1.385970506293912
],
[
... | [
[
4.076504522775574,
0,
0.6145275693678929
],
[
1.9919325758637783,
3.5566970263746676,
0.6145275693678929
],
[
0,
0,
13.82813618
]
] | [
47,
47,
50,
83,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.455068 | 0 | 0.063997 | 160 | 160 | [
"Ag",
"Bi",
"Se",
"Sn"
] |
mp-31498 | mp-31498 | BaPt | # generated using pymatgen
data_BaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17507129
_cell_length_b 5.17507129
_cell_length_c 5.46756900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999094
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17507129
_cell_length_b 5.17507129
_cell_length_c 5.46756900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
9.9272175669911e-16,
2.9878286659707256,
1.3668922500000007
],
[
2.5875359993419145,
1.4939143329853626,
4.100676750000001
],
[
0,
0,
2.7337845
],
[
0,
0,
0
]
] | [
[
5.175071998683829,
0,
1.4659785853336054e-15
],
[
-2.587535999341913,
4.481742998956088,
3.168817245328932e-16
],
[
0,
0,
5.467569
]
] | [
56,
56,
78,
78
] | [
1,
1,
1
] | -0.749077 | 0 | 0 | 194 | 194 | [
"Ba",
"Pt"
] |
mp-1187175 | mp-1187175 | SrCaEu2 | # generated using pymatgen
data_SrCaEu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34387496
_cell_length_b 6.34387496
_cell_length_c 6.34387496
_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_SrCaEu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97159401
_cell_length_b 8.97159401
_cell_length_c 8.97159401
_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
],
[
3.6626379158613265,
2.5898761073365066,
6.343874960000001
],
[
5.493956873791989,
3.8848141610047606,
9.515812440000001
],
[
1.8313189579306626,
1.2949380536682529,
3.171937479999998
]
] | [
[
5.493956873791989,
0,
3.171937480000001
],
[
1.831318957930662,
5.179752214673014,
3.1719374800000004
],
[
0,
0,
6.343874959999999
]
] | [
38,
20,
63,
63
] | [
1,
1,
1
] | 0.059756 | 0 | 0.059756 | 225 | 225 | [
"Ca",
"Eu",
"Sr"
] |
mvc-9276 | mvc-9276 | CaPr(CuO3)2 | # generated using pymatgen
data_CaPr(CuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43936700
_cell_length_b 5.46040600
_cell_length_c 7.64087300
_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_CaPr(CuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43936700
_cell_length_b 5.46040600
_cell_length_c 7.64087300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.669178977405,
1.121632917272,
2.3212028264929504e-16
],
[
5.388862477405,
4.338773082727999,
3.8204365000000005
],
[
0.04330824005399977,
3.890746770428,
2.408913938128194e-16
],
[
2.762991740054,
1.569659229572,
3.8204365000000005
],
[
0.00170... | [
[
5.439367,
0,
3.3306516929688703e-16
],
[
-3.3435343649725013e-16,
5.460406,
3.3435343649725013e-16
],
[
0,
0,
7.640873
]
] | [
20,
20,
59,
59,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.081844 | 0 | 0.049101 | 31 | 31 | [
"Ca",
"Cu",
"O",
"Pr"
] |
mp-1214261 | mp-1214261 | BiPb3Au | # generated using pymatgen
data_BiPb3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.51087400
_cell_length_b 11.51087400
_cell_length_c 4.50053000
_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_BiPb3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.51087400
_cell_length_b 11.51087400
_cell_length_c 4.50053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-4.975435580314463e-16,
8.125502934852,
3.385371065148
],
[
-2.0729419194297819e-16,
3.385371065148,
8.125502934852
],
[
2.250265,
9.140808065147999,
9.140808065148
],
[
2.2502650000000006,
2.3700659348519997,
2.370065934852
],
[
-2.7633023020197... | [
[
4.50053,
0,
2.755779829483319e-16
],
[
-7.048377499744245e-16,
11.510874,
7.048377499744245e-16
],
[
0,
0,
11.510874
]
] | [
83,
83,
83,
83,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.037769 | 0 | 0.012226 | 136 | 136 | [
"Au",
"Bi",
"Pb"
] |
mp-752558 | mp-752558 | Na2NiO2 | # generated using pymatgen
data_Na2NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52341800
_cell_length_b 5.52341800
_cell_length_c 5.52341800
_cell_angle_alpha 149.88702553
_cell_angle_beta 131.34169245
_cell_angle_gamma 58.29229922
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86965000
_cell_length_b 4.55105400
_cell_length_c 9.64808800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5388126372208686,
2.794251243924189,
0.19694442782394347
],
[
0.7279539578857204,
1.3218543980866426,
2.7060867380162525
],
[
0,
0,
0
],
[
0.5847420622951868,
3.5777848817260867,
2.173712670291551
],
[
1.6820245328114014,
0.5383207602847446... | [
[
2.7711354608739627,
0,
-0.7454524643131994
],
[
-0.5043688657673744,
4.116105642010831,
-1.8749343698466054
],
[
0,
0,
5.523418
]
] | [
11,
11,
28,
8,
8
] | [
1,
1,
1
] | -1.296256 | 2.0404 | 0.054085 | 71 | 71 | [
"Na",
"Ni",
"O"
] |
mp-571648 | mp-571648 | Rb2MnCl6 | # generated using pymatgen
data_Rb2MnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18360386
_cell_length_b 7.18360386
_cell_length_c 7.18360386
_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_Rb2MnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15915001
_cell_length_b 10.15915001
_cell_length_c 10.15915001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.221183433483952,
4.399040992821912,
10.775405789999997
],
[
2.073727811161318,
1.4663469976073065,
3.5918019300000017
],
[
0,
0,
0
],
[
5.284397632069938,
1.3248151853982488,
5.214362533858199
],
[
3.010513612575329,
4.54057280503097,
9... | [
[
6.221183433483953,
0,
3.591801929999999
],
[
2.073727811161316,
5.865387990429215,
3.5918019299999986
],
[
0,
0,
7.183603859999999
]
] | [
37,
37,
25,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.839558 | 1.286 | 0 | 225 | 225 | [
"Rb",
"Mn",
"Cl"
] |
mp-1079785 | mp-1079785 | Y2CdGe2 | # generated using pymatgen
data_Y2CdGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32197600
_cell_length_b 7.32197600
_cell_length_c 4.23495600
_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_Y2CdGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32197600
_cell_length_b 7.32197600
_cell_length_c 4.23495600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1174779999999997,
4.963428412856,
1.3024404128560005
],
[
2.117478,
2.358547587144,
6.019535587144
],
[
2.1174780000000006,
1.302440412856,
2.3585475871440003
],
[
2.117478,
6.019535587144,
4.9634284128560004
],
[
4.234956,
3.660988,
3.... | [
[
4.234956,
0,
2.5931626549649394e-16
],
[
-4.48341723591687e-16,
7.321976,
4.48341723591687e-16
],
[
0,
0,
7.321976
]
] | [
39,
39,
39,
39,
48,
48,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.737424 | 0 | 0 | 127 | 127 | [
"Cd",
"Ge",
"Y"
] |
mp-1215327 | mp-1215327 | ZrAlIr | # generated using pymatgen
data_ZrAlIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34863297
_cell_length_b 5.34863297
_cell_length_c 8.29006800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.44945055
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrAlIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39308000
_cell_length_b 9.23829999
_cell_length_c 8.29006800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.678792652337501,
1.558583551201116,
6.564183613284
],
[
0.001317084586090255,
3.121624363429851,
5.616512779932001
],
[
0.001317084586090255,
3.121624363429851,
2.6735552200680006
],
[
2.678792652337501,
1.558583551201116,
1.7258843867160003
],
[
... | [
[
5.34863297,
0,
3.2750931232622503e-16
],
[
-2.629684782258414,
4.65753503408504,
3.2750931232622503e-16
],
[
0,
0,
8.290068
]
] | [
40,
40,
40,
40,
13,
13,
13,
13,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.821501 | 0 | 0.028589 | 38 | 38 | [
"Al",
"Ir",
"Zr"
] |
mp-865187 | mp-865187 | MgFeRh2 | # generated using pymatgen
data_MgFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32214777
_cell_length_b 4.32214777
_cell_length_c 4.32214777
_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_MgFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11243999
_cell_length_b 6.11243999
_cell_length_c 6.11243999
_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
],
[
2.495393178486841,
1.7645094382346969,
4.322147769999999
],
[
3.7430897677302615,
2.646764157352046,
6.4832216549999995
],
[
1.2476965892434204,
0.8822547191173487,
2.1610738849999995
]
] | [
[
3.7430897677302615,
0,
2.1610738849999995
],
[
1.2476965892434202,
3.5290188764693946,
2.161073885
],
[
0,
0,
4.322147769999999
]
] | [
12,
26,
45,
45
] | [
1,
1,
1
] | -0.299364 | 0 | 0 | 225 | 225 | [
"Mg",
"Fe",
"Rh"
] |
mp-1147619 | mp-1147619 | Li3YBr6 | # generated using pymatgen
data_Li3YBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93736952
_cell_length_b 6.93736952
_cell_length_c 13.40124689
_cell_angle_alpha 85.14691023
_cell_angle_beta 85.14691023
_cell_angle_gamma 119.50730882
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li3YBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98896800
_cell_length_b 11.98593800
_cell_length_c 13.40124689
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.66882942
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6586482044024964,
0.957096884049991,
13.11176928549753
],
[
5.952114183557183,
0.5520426258419041,
9.464025735916366
],
[
3.441224186034658,
4.058230083265216,
5.816282186335201
],
[
-0.007746107097572535,
1.9149643101767349,
6.411145840497528
],
[... | [
[
6.912498331004731,
0,
-0.5869094315836351
],
[
-3.4790202520676474,
5.973194393441951,
-0.5869094315836351
],
[
0,
0,
13.40124689
]
] | [
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3,
3,
3,
39,
39,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.002306 | 4.1363 | 0.02565 | 15 | 15 | [
"Br",
"Li",
"Y"
] |
mp-28051 | mp-28051 | SbTeI | # generated using pymatgen
data_SbTeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70522625
_cell_length_b 7.70522625
_cell_length_c 9.75717547
_cell_angle_alpha 50.99098534
_cell_angle_beta 50.99098534
_cell_angle_gamma 32.40640240
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SbTeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.79831999
_cell_length_b 4.30020600
_cell_length_c 9.75717547
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.95602209
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4254020132535836,
3.632691524250161,
2.811171672985993
],
[
4.493808453384546,
3.6987921813397593,
7.6808729048128335
],
[
2.0618839285020707,
5.355817471058666,
8.3510561417809
],
[
3.8573265381360597,
1.9756662345312548,
2.140988436017929
],
[
... | [
[
4.13101639309198,
0,
1.194351366953833
],
[
1.7881940735461506,
7.33148370558992,
1.5563483522955193
],
[
0,
0,
7.741344858549475
]
] | [
51,
51,
52,
52,
53,
53
] | [
1,
1,
1
] | -0.495503 | 0.8926 | 0.003366 | 12 | 12 | [
"I",
"Sb",
"Te"
] |
mp-1187461 | mp-1187461 | Ti2VOs | # generated using pymatgen
data_Ti2VOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40612028
_cell_length_b 4.40818878
_cell_length_c 7.64236980
_cell_angle_alpha 73.21618627
_cell_angle_beta 90.01282306
_cell_angle_gamma 119.97961819
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2VOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23559879
_cell_length_b 6.23559879
_cell_length_c 6.23559879
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0004054680556260368,
0.0003233836644477057,
7.639794186287329
],
[
3.069176063067061,
1.8804609676620696,
5.089035979674119
],
[
4.602756370532554,
2.819890512882321,
7.63603728734677
],
[
1.5339754186193364,
0.939749168609531,
2.546010026383338
],
... | [
[
4.219352153256829,
0,
1.2692373019393302
],
[
1.918197475470347,
3.760275167995244,
1.2700304823804074
],
[
0,
0,
7.640796940665437
]
] | [
22,
22,
22,
22,
23,
23,
76,
76
] | [
1,
1,
1
] | -0.371675 | 0 | 0 | 225 | 225 | [
"Os",
"Ti",
"V"
] |
mvc-9286 | mvc-9286 | CaPr(BiO3)2 | # generated using pymatgen
data_CaPr(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89812400
_cell_length_b 6.18867400
_cell_length_c 8.65345500
_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_CaPr(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89812400
_cell_length_b 6.18867400
_cell_length_c 8.65345500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.871259846316,
1.2413861176599998,
2.5182693579047447e-16
],
[
5.820321846316,
4.9472878823399995,
4.3267275000000005
],
[
0.14594318025599975,
4.238338143596,
2.684598044908436e-16
],
[
3.095005180256,
1.9503358564039999,
4.3267275
],
[
0.01278... | [
[
5.898124,
0,
3.611559338787092e-16
],
[
-3.7894699025332234e-16,
6.188674,
3.7894699025332234e-16
],
[
0,
0,
8.653455
]
] | [
20,
20,
59,
59,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.431511 | 0 | 0.04833 | 31 | 31 | [
"Bi",
"Ca",
"O",
"Pr"
] |
mp-1218600 | mp-1218600 | Sr2YCr(CuO4)2 | # generated using pymatgen
data_Sr2YCr(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85807443
_cell_length_b 3.85807443
_cell_length_c 11.44657800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.17261804
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sr2YCr(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44791599
_cell_length_b 5.46435399
_cell_length_c 11.44657800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.9695871966414225,
1.9636622373560346,
7.699597924590001
],
[
1.9695871966414225,
1.9636622373560346,
3.74698007541
],
[
1.9320201700272635,
1.9262082207693279,
2.3589354377012263e-16
],
[
0.12483258256553034,
0.12445705820669367,
5.723289
],
[
... | [
[
3.85807443,
0,
2.3623892507858747e-16
],
[
0.011623408294112333,
3.8580569207568014,
2.3623892507858747e-16
],
[
0,
0,
11.446578
]
] | [
38,
38,
39,
24,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.363759 | 0 | 0.073905 | 38 | 38 | [
"Cr",
"Cu",
"O",
"Sr",
"Y"
] |
mp-1273062 | mp-1273062 | Co(HO)2 | # generated using pymatgen
data_Co(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19638593
_cell_length_b 4.80422696
_cell_length_c 5.59126079
_cell_angle_alpha 93.13420777
_cell_angle_beta 90.00050040
_cell_angle_gamma 90.00150398
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59126079
_cell_length_b 3.19638593
_cell_length_c 4.80422696
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.13420777
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3886000930819835,
4.797026429663663,
2.532961172238676
],
[
2.986386570799437,
0.000004797040820391489,
0.00004818436031647633
],
[
3.006433880087102,
2.01425345544399,
3.660813788524756
],
[
1.4071382098962524,
2.016042751670143,
0.860659944842175
]... | [
[
3.1963859298780957,
0,
0.000027916044305270842
],
[
0.00012840215930375035,
4.797040820786125,
-0.26267095464726165
],
[
0,
0,
5.59126079
]
] | [
27,
27,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.2464 | 2.2964 | 0.03633 | 12 | 12 | [
"Co",
"H",
"O"
] |
mp-28145 | mp-28145 | Rb2PdCl6 | # generated using pymatgen
data_Rb2PdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19933133
_cell_length_b 7.19933133
_cell_length_c 7.19933133
_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_Rb2PdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.18139201
_cell_length_b 10.18139201
_cell_length_c 10.18139201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.23480382204121,
4.408672061933143,
10.798996995
],
[
2.0782679406804028,
1.4695573539777131,
3.599665664999997
],
[
0,
0,
0
],
[
6.391638233916716,
4.519570738093717,
7.199331329999999
],
[
5.27408705763876,
1.3586586778171406,
5.263675... | [
[
6.23480382204121,
0,
3.599665664999999
],
[
2.078267940680403,
5.878229415910858,
3.5996656650000003
],
[
0,
0,
7.19933133
]
] | [
37,
37,
46,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.575057 | 1.3949 | 0 | 225 | 225 | [
"Rb",
"Pd",
"Cl"
] |
mp-20076 | mp-20076 | KCrF6 | # generated using pymatgen
data_KCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00587981
_cell_length_b 5.00587981
_cell_length_c 5.00587949
_cell_angle_alpha 97.96748482
_cell_angle_beta 97.96748482
_cell_angle_gamma 97.96747002
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55410630
_cell_length_b 7.55410630
_cell_length_c 7.37128982
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.0799046696196246,
2.4464757424469776,
1.8090692156763324
],
[
2.7056878648106366,
1.102910408306977,
0.7822710732796844
],
[
0.8652543262160683,
2.847903268170647,
0.5384129684529414
],
[
3.25628589298797,
3.5807010402572756,
... | [
[
4.957557499485176,
0,
-0.693870529323668
],
[
-0.7977481602459272,
4.892951484893955,
-0.693870529323667
],
[
0,
0,
5.00587949
]
] | [
19,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.623259 | 1.4953 | 0 | 148 | 148 | [
"Cr",
"F",
"K"
] |
mp-1245706 | mp-1245706 | MnNiN2 | # generated using pymatgen
data_MnNiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.62039900
_cell_length_b 2.62032728
_cell_length_c 11.98478700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00091802
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnNiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.62036314
_cell_length_b 2.62036314
_cell_length_c 11.98478700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.309710406598855,
0.7567110107321656,
8.988590250000001
],
[
0.0005247048165612147,
1.5126005306863377,
2.9961967500000006
],
[
0,
0,
0
],
[
0,
0,
5.9923935
],
[
-1.3096291901396095,
2.2690460319681574,
1.8181760814090007
],
[
2.... | [
[
2.6203267808404873,
0,
7.422781650700247e-16
],
[
-1.3100916694250722,
2.269311541418504,
1.6044877080852452e-16
],
[
0,
0,
11.984787
]
] | [
25,
25,
28,
28,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.190373 | 0 | 0.06858 | 194 | 194 | [
"Mn",
"N",
"Ni"
] |
mp-675524 | mp-675524 | CsPbCl3 | # generated using pymatgen
data_CsPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08559043
_cell_length_b 8.08559043
_cell_length_c 5.76365400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.03851202
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.43090800
_cell_length_b 11.43859400
_cell_length_c 5.76365400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8818269999999995,
4.050710092973057,
4.053433740018115
],
[
2.881827,
0.003307005738815301,
0.0033092293283101624
],
[
5.763654,
4.006021044761732,
8.0643821184116
],
[
5.763653999999999,
8.061687603548709,
4.0114407069804345
],
[
-3.8900810179... | [
[
5.763654,
0,
3.529220211246419e-16
],
[
-4.950995101225132e-16,
8.085588603460538,
0.005434822591654252
],
[
0,
0,
8.08559043
]
] | [
55,
55,
82,
82,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.886153 | 2.5958 | 0.00316 | 38 | 38 | [
"Cl",
"Cs",
"Pb"
] |
mp-19914 | mp-19914 | RbGdTe4 | # generated using pymatgen
data_RbGdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88038800
_cell_length_b 6.88038800
_cell_length_c 9.26311700
_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_RbGdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88038800
_cell_length_b 6.88038800
_cell_length_c 9.26311700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.440194,
3.440194,
4.2130225705459296e-16
],
[
0,
0,
0
],
[
3.440194,
3.440194,
4.6315585
],
[
0,
0,
4.6315585
],
[
2.4370815923159994,
5.877275592316001,
2.7567314085510004
],
[
1.003112407684,
2.437081592316,
2.75673140... | [
[
6.880388,
0,
4.2130225705459296e-16
],
[
-4.2130225705459296e-16,
6.880388,
4.2130225705459296e-16
],
[
0,
0,
9.263117
]
] | [
37,
37,
64,
64,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.229913 | 0 | 0 | 125 | 125 | [
"Gd",
"Rb",
"Te"
] |
mp-973689 | mp-973689 | Ho3Lu | # generated using pymatgen
data_Ho3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15895981
_cell_length_b 7.15895981
_cell_length_c 5.56879500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999820
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15895981
_cell_length_b 7.15895981
_cell_length_c 5.56879500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.176596250000001,
5.164114305816045,
-1.7855485437666778
],
[
1.3921987500000004,
1.035726866768447,
1.7939314909304376
],
[
1.3921987500000008,
4.128387439047597,
3.5794797753028855
],
[
1.3921987500000004,
1.0357268667684476,
5.365028253992926
],
... | [
[
5.568795,
0,
3.409903485928892e-16
],
[
2.3736517851675544e-15,
6.199841172584493,
-3.5794800997737517
],
[
0,
0,
7.15895981
]
] | [
67,
67,
67,
67,
67,
67,
71,
71
] | [
1,
1,
1
] | 0.00769 | 0 | 0.00769 | 194 | 194 | [
"Ho",
"Lu"
] |
mp-3499 | mp-3499 | MnSbPd2 | # generated using pymatgen
data_MnSbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58136888
_cell_length_b 4.58136888
_cell_length_c 4.58136888
_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_MnSbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47903400
_cell_length_b 6.47903400
_cell_length_c 6.47903400
_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
],
[
2.645054556124975,
1.8703360132443423,
4.581368879999999
],
[
1.322527278062487,
0.9351680066221711,
2.29068444
],
[
3.967581834187462,
2.805504019866514,
6.87205332
]
] | [
[
3.967581834187462,
0,
2.2906844399999997
],
[
1.3225272780624866,
3.7406720264886864,
2.2906844399999997
],
[
0,
0,
4.58136888
]
] | [
25,
51,
46,
46
] | [
1,
1,
1
] | -0.327216 | 0 | 0.042538 | 225 | 225 | [
"Mn",
"Sb",
"Pd"
] |
mp-2515 | mp-2515 | CrPt3 | # generated using pymatgen
data_CrPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92171000
_cell_length_b 3.92171000
_cell_length_c 3.92171000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92171000
_cell_length_b 3.92171000
_cell_length_c 3.92171000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
-1.2006773996710416e-16,
1.960855,
1.9608550000000002
],
[
1.9608549999999998,
1.960855,
2.4013547993420833e-16
],
[
1.960855,
0,
1.9608550000000002
]
] | [
[
3.92171,
0,
2.4013547993420833e-16
],
[
-2.4013547993420833e-16,
3.92171,
2.4013547993420833e-16
],
[
0,
0,
3.92171
]
] | [
24,
78,
78,
78
] | [
1,
1,
1
] | -0.25054 | 0 | 0 | 221 | 221 | [
"Cr",
"Pt"
] |
mp-865986 | mp-865986 | Li2CaGe | # generated using pymatgen
data_Li2CaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69305922
_cell_length_b 4.69305922
_cell_length_c 4.69305922
_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_Li2CaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63698800
_cell_length_b 6.63698800
_cell_length_c 6.63698800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3547695019949273,
0.957966701805334,
2.34652961
],
[
4.064308505984783,
2.8739001054160047,
7.03958883
],
[
2.7095390039898555,
1.9159334036106703,
4.69305922
],
[
0,
0,
0
]
] | [
[
4.064308505984783,
0,
2.3465296099999997
],
[
1.3547695019949273,
3.8318668072213398,
2.34652961
],
[
0,
0,
4.69305922
]
] | [
3,
3,
20,
32
] | [
1,
1,
1
] | -0.422755 | 0 | 0.002028 | 225 | 225 | [
"Li",
"Ca",
"Ge"
] |
mp-1104519 | mp-1104519 | Tm(Ni2As)2 | # generated using pymatgen
data_Tm(Ni2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19785800
_cell_length_b 7.19785800
_cell_length_c 3.77364500
_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(Ni2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19785800
_cell_length_b 7.19785800
_cell_length_c 3.77364500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.773645,
3.598929,
3.5989290000000005
],
[
1.8868225,
0,
1.1553455675921035e-16
],
[
1.8868224999999998,
4.241755302264001,
1.1087508484620006
],
[
1.8868224999999998,
2.956102697736,
6.089107151538001
],
[
3.773645,
0.6428263022640001,
... | [
[
3.773645,
0,
2.310691135184207e-16
],
[
-4.4074168802085846e-16,
7.197858,
4.4074168802085846e-16
],
[
0,
0,
7.197858
]
] | [
69,
69,
28,
28,
28,
28,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.624171 | 0 | 0 | 136 | 136 | [
"As",
"Ni",
"Tm"
] |
mp-18606 | mp-18606 | ErGe2Ir | # generated using pymatgen
data_ErGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45570520
_cell_length_b 9.45570520
_cell_length_c 9.45570520
_cell_angle_alpha 154.01738557
_cell_angle_beta 123.88085420
_cell_angle_gamma 62.84528943
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ErGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25134600
_cell_length_b 8.89572600
_cell_length_c 16.13795400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.009220080078722,
2.2999192483097577,
3.587687145580027
],
[
-0.7106478164690223,
5.73480914769077,
-3.080285938018126
],
[
0.16792041693098927,
5.490607302431242,
0.7278470222568407
],
[
3.887788313478733,
2.055717403050231,
7.395820105854993
],
[
... | [
[
4.1425293251030295,
0,
-0.9557162811855484
],
[
-0.9653888280933186,
7.790526550741,
-4.184454750977585
],
[
0,
0,
9.4557052
]
] | [
68,
68,
68,
68,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.783067 | 0 | 0 | 71 | 71 | [
"Er",
"Ge",
"Ir"
] |
mp-1212877 | mp-1212877 | Eu3V2O7 | # generated using pymatgen
data_Eu3V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62244682
_cell_length_b 10.62244682
_cell_length_c 10.62244682
_cell_angle_alpha 158.98546468
_cell_angle_beta 158.98546468
_cell_angle_gamma 29.89054883
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Eu3V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87422400
_cell_length_b 3.87422400
_cell_length_c 20.52623401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1582913249543711,
1.1988451453660713,
6.245159672438242
],
[
2.519933298199822,
2.6081606035616094,
2.9642782742000824
],
[
1.8391123115770966,
1.90350287446384,
-0.706504436680839
],
[
0.35993634872337676,
0.37253835456706713,
1.9406689157241601
],
... | [
[
3.809260175886782,
0,
-0.7065044369820946
],
[
-0.13103555273258902,
3.807005748927681,
-0.7065044363795834
],
[
0,
0,
10.622446820000002
]
] | [
63,
63,
63,
23,
23,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.999065 | 0 | 0.03038 | 139 | 139 | [
"Eu",
"O",
"V"
] |
mp-624668 | mp-624668 | BaSb2 | # generated using pymatgen
data_BaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48380600
_cell_length_b 5.23917200
_cell_length_c 9.52723854
_cell_angle_alpha 78.35408861
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23917200
_cell_length_b 4.48380600
_cell_length_c 9.52723854
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.64591139
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3628545,
2.150694198154278,
2.277213520349458
],
[
1.1209515000000003,
2.980623213715228,
6.192431116382919
],
[
3.3628545,
0.2033592403498008,
5.715291946117661
],
[
1.1209515000000003,
4.927958171519705,
2.7543526906147147
],
[
3.362854499999... | [
[
4.483806,
0,
2.7455393329488487e-16
],
[
-3.1420257219275356e-16,
5.131317411869506,
-1.0575939032676247
],
[
0,
0,
9.52723854
]
] | [
56,
56,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.848833 | 0 | 0.000449 | 11 | 11 | [
"Ba",
"Sb"
] |
mp-1184684 | mp-1184684 | HfGeRu2 | # generated using pymatgen
data_HfGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43001267
_cell_length_b 4.43001267
_cell_length_c 4.43001267
_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_HfGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26498400
_cell_length_b 6.26498400
_cell_length_c 6.26498400
_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
],
[
2.557669007537952,
1.8085450992607541,
4.430012669999999
],
[
1.2788345037689763,
0.9042725496303766,
2.215006335
],
[
3.836503511306929,
2.7128176488911304,
6.645019005
]
] | [
[
3.836503511306929,
0,
2.2150063350000004
],
[
1.2788345037689763,
3.6170901985215065,
2.2150063350000004
],
[
0,
0,
4.430012669999999
]
] | [
72,
32,
44,
44
] | [
1,
1,
1
] | -0.665171 | 0.0735 | 0 | 225 | 225 | [
"Ge",
"Hf",
"Ru"
] |
mp-1205973 | mp-1205973 | Ba2CePuO6 | # generated using pymatgen
data_Ba2CePuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28340036
_cell_length_b 6.28340036
_cell_length_c 6.28340036
_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_Ba2CePuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88607001
_cell_length_b 8.88607001
_cell_length_c 8.88607001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8138614446360957,
1.2825937276350117,
3.141700180000001
],
[
5.441584333908285,
3.847781182905032,
9.42510054
],
[
3.6277228892721904,
2.565187455270021,
6.28340036
],
[
0,
0,
0
],
[
5.467863558518173,
3.8663634008310077,
6.283400360000... | [
[
5.4415843339082866,
0,
3.141700180000001
],
[
1.8138614446360941,
5.130374910540042,
3.1417001800000004
],
[
0,
0,
6.283400359999999
]
] | [
56,
56,
58,
94,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.488659 | 0.2192 | 0.025687 | 225 | 225 | [
"Ba",
"Ce",
"O",
"Pu"
] |
mp-9856 | mp-9856 | Cs2ZrSe3 | # generated using pymatgen
data_Cs2ZrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27598895
_cell_length_b 8.27598895
_cell_length_c 7.22051000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.81451263
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2ZrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63358200
_cell_length_b 13.45964600
_cell_length_c 7.22051000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.4153825,
6.4139646799911105,
2.006765055113633
],
[
1.805127499999999,
1.4198183349829423,
3.6001722328112122
],
[
1.8051274999999989,
3.8657055692671864,
0.18287881778727155
],
[
5.4153825,
3.9680774457068675,
5.424058470137573
],
[
5.4153825,... | [
[
7.22051,
0,
4.4212872298557276e-16
],
[
-4.796808647251439e-16,
7.8337830149740535,
-2.669051662075155
],
[
0,
0,
8.27598895
]
] | [
55,
55,
55,
55,
40,
40,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.615755 | 1.4039 | 0 | 63 | 63 | [
"Cs",
"Se",
"Zr"
] |
mp-1185829 | mp-1185829 | Mg5Sc | # generated using pymatgen
data_Mg5Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44828235
_cell_length_b 8.44828235
_cell_length_c 5.19069300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.91460375
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg5Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23637600
_cell_length_b 16.58372000
_cell_length_c 5.19069300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.169567027343964,
1.360010667210002e-31,
7.793097543321708
],
[
1.0548271750548206,
8.040604886488658e-33,
5.405106982773244
],
[
2.1214771103295718,
1.360010667210002e-31,
2.4225133727590715
],
[
1.4109203270416961,
2.5953465,
7.229786539613412
],
... | [
[
3.1764535787025916,
0,
-0.6198969910853647
],
[
8.347270980817968e-16,
5.190693,
3.178382783903286e-16
],
[
0,
0,
8.44828235
]
] | [
12,
12,
12,
12,
12,
21
] | [
1,
1,
1
] | -0.011232 | 0 | 0.02348 | 38 | 38 | [
"Mg",
"Sc"
] |
mp-15794 | mp-15794 | LiYSe2 | # generated using pymatgen
data_LiYSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92341038
_cell_length_b 6.92341038
_cell_length_c 6.92341124
_cell_angle_alpha 34.21132825
_cell_angle_beta 34.21132825
_cell_angle_gamma 34.21132815
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiYSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07283213
_cell_length_b 4.07283213
_cell_length_c 19.53557400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8273317958539277,
1.7355267800984557,
4.659668154528083
],
[
0,
0,
0
],
[
1.4074174946581266,
0.8639278758652102,
2.350137688323334
],
[
4.247246097049729,
2.6071256843317014,
6.969198620732831
]
] | [
[
3.8926659773093433,
0,
1.197962534528083
],
[
1.761997614398512,
3.4710535601969115,
1.197962534528083
],
[
0,
0,
6.92341124
]
] | [
3,
39,
34,
34
] | [
1,
1,
1
] | -1.937124 | 1.6901 | 0 | 166 | 166 | [
"Li",
"Se",
"Y"
] |
mp-862870 | mp-862870 | LiTcO3 | # generated using pymatgen
data_LiTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85385100
_cell_length_b 3.85385100
_cell_length_c 3.85385100
_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_LiTcO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85385100
_cell_length_b 3.85385100
_cell_length_c 3.85385100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9269254999999998,
1.9269255,
1.9269255000000003
],
[
1.9269254999999998,
1.9269255,
2.359803145770413e-16
],
[
1.9269255,
0,
1.9269255000000003
],
[
-1.1799015728852066e-16,
1.9269255,
1.9269255000000003
]
] | [
[
3.853851,
0,
2.359803145770413e-16
],
[
-2.359803145770413e-16,
3.853851,
2.359803145770413e-16
],
[
0,
0,
3.853851
]
] | [
3,
43,
8,
8,
8
] | [
1,
1,
1
] | -1.911472 | 0 | 0.06527 | 221 | 221 | [
"Li",
"Tc",
"O"
] |
mp-1094732 | mp-1094732 | Ce2Mg | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75718293
_cell_length_b 8.75718293
_cell_length_c 5.72551000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.69882413
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23699000
_cell_length_b 17.21263801
_cell_length_c 5.72551000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00803259292169992,
6.952895081116359e-33,
0.04271317309972915
],
[
1.0277742408626687,
6.952895081116359e-33,
5.465171643245541
],
[
2.1148783264737356,
6.952895081116359e-33,
2.4886457736435355
],
[
1.436669804663775,
2.862755,
7.639466689265574
],
... | [
[
3.181224919485162,
0,
-0.5982577016914331
],
[
9.207322311950078e-16,
5.72551,
3.505863747493081e-16
],
[
0,
0,
8.75718293
]
] | [
58,
58,
58,
58,
12,
12
] | [
1,
1,
1
] | 0.057549 | 0 | 0.070086 | 38 | 38 | [
"Ce",
"Mg"
] |
mp-699248 | mp-699248 | Sr2B5H2O11 | # generated using pymatgen
data_Sr2B5H2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56054556
_cell_length_b 6.56054556
_cell_length_c 6.40882017
_cell_angle_alpha 61.56195559
_cell_angle_beta 61.56195559
_cell_angle_gamma 76.88852492
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2B5H2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27661401
_cell_length_b 8.15807801
_cell_length_c 6.40882017
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.44636253
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
7.249637004540591,
4.34683253573847,
9.378853947218236
],
[
0.9196785915022199,
0.9745116564957663,
2.115375062823682
],
[
1.7145388354619084,
0.5749748573604861,
5.855556775443789
],
[
4.878713400864218,
1.4364506612744674,
8.548920025131402
],
[
... | [
[
5.6354842748334635,
0,
3.0519326597262237
],
[
2.746941814088117,
5.7689013260072,
1.488235937491894
],
[
0,
0,
6.5605455599999996
]
] | [
38,
38,
5,
5,
5,
5,
5,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.70414 | 0.9854 | 0.047615 | 5 | 5 | [
"B",
"H",
"O",
"Sr"
] |
mp-1189318 | mp-1189318 | Tm2Se3 | # generated using pymatgen
data_Tm2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.39736184
_cell_length_b 12.78855577
_cell_length_c 7.01370125
_cell_angle_alpha 79.31849936
_cell_angle_beta 69.72130058
_cell_angle_gamma 30.96020006
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15473600
_cell_length_b 11.41351400
_cell_length_c 24.24229600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.16645170854249347,
5.334572824862509,
7.014148024991758
],
[
-0.5577851257757295,
4.265104745656249,
3.1744378799554354
],
[
3.971774433766763,
5.865051007409375,
8.268730830848614
],
[
0.36211841715911103,
0.5347340396031308,
1.9198550725181613
],
... | [
[
6.89217269362205,
0,
-1.2999849348970236
],
[
-2.5582798426961735,
6.399785047012505,
-1.2999849317361982
],
[
0,
0,
12.788555770000002
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.150634 | 1.3705 | 0 | 70 | 70 | [
"Se",
"Tm"
] |
mp-1027645 | mp-1027645 | Mo3WS8 | # generated using pymatgen
data_Mo3WS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19145912
_cell_length_b 3.19145912
_cell_length_c 35.82707100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002328
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mo3WS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19145912
_cell_length_b 3.19145912
_cell_length_c 35.82707100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.595728998499315,
0.9212949990806749,
32.463016514313
],
[
1.595728998499315,
0.9212949990806749,
19.001066240205
],
[
6.220410114037056e-16,
1.8425899981613503,
25.731933896045998
],
[
6.220410114037056e-16,
1.8425899981613503,
12.268801328595
],
[... | [
[
3.1914579969986296,
0,
9.040664711102722e-16
],
[
-1.5957289984993148,
2.763884997242025,
1.9542050979588144e-16
],
[
0,
0,
35.827071
]
] | [
42,
42,
42,
74,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.187667 | 1.2524 | 0.001994 | 156 | 156 | [
"Mo",
"S",
"W"
] |
mp-1215374 | mp-1215374 | Zr4Sc5N10 | # generated using pymatgen
data_Zr4Sc5N10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58379394
_cell_length_b 5.58379394
_cell_length_c 10.20429210
_cell_angle_alpha 89.94268716
_cell_angle_beta 89.94268716
_cell_angle_gamma 47.59899559
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr4Sc5N10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21793200
_cell_length_b 4.50653800
_cell_length_c 10.20429210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.06263950
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.253268999619455,
2.0326009080201106,
0.9918956471402912
],
[
-6.655053460441862e-17,
4.144707497404074,
2.0021643065845813
],
[
2.2532689996194564,
0.9642554484803311,
8.207713249063756
],
[
6.315924706272233e-17,
3.076362037864294,
9.217981908508046
... | [
[
4.506537999238911,
0,
2.759458668001925e-16
],
[
-2.2532689996194555,
5.108962945884405,
0.005585455648336882
],
[
0,
0,
10.2042921
]
] | [
40,
40,
40,
40,
21,
21,
21,
21,
21,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.90622 | 0 | 0.01034 | 12 | 12 | [
"N",
"Sc",
"Zr"
] |
mp-1103609 | mp-1103609 | Nb4NiP | # generated using pymatgen
data_Nb4NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16434900
_cell_length_b 6.16434900
_cell_length_c 4.99120500
_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_Nb4NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16434900
_cell_length_b 6.16434900
_cell_length_c 4.99120500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4956024999999995,
4.071108681371999,
1.0126052815320004
],
[
2.4956025,
2.0932403186279998,
5.1517437184679995
],
[
2.495602499999999,
5.1517437184679995,
4.071108681371999
],
[
2.4956024999999995,
1.012605281532,
2.093240318628
],
[
-1.2817400... | [
[
4.991205,
0,
3.0562316135691323e-16
],
[
-3.7745751358385936e-16,
6.164349,
3.7745751358385936e-16
],
[
0,
0,
6.164349
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
28,
28,
15,
15
] | [
1,
1,
1
] | -0.439405 | 0 | 0.057899 | 124 | 124 | [
"Nb",
"Ni",
"P"
] |
mp-1079126 | mp-1079126 | Eu2FeH6 | # generated using pymatgen
data_Eu2FeH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14808809
_cell_length_b 5.14808809
_cell_length_c 5.14808809
_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_Eu2FeH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28049600
_cell_length_b 7.28049600
_cell_length_c 7.28049600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.486125022286703,
1.050849080949937,
2.574044045
],
[
4.458375066860109,
3.1525472428498107,
7.722132134999999
],
[
0,
0,
0
],
[
4.624387120849712,
3.2699354919845662,
5.148088089999999
],
[
2.1461815064352527,
3.2699354919845667,
6.5788... | [
[
4.45837506686011,
0,
2.5740440449999995
],
[
1.4861250222867022,
4.203396323799748,
2.574044045
],
[
0,
0,
5.148088089999999
]
] | [
63,
63,
26,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.623952 | 0.0282 | 0 | 225 | 225 | [
"Eu",
"Fe",
"H"
] |
mp-1226726 | mp-1226726 | CdAg | # generated using pymatgen
data_CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18293979
_cell_length_b 5.18293979
_cell_length_c 5.18293962
_cell_angle_alpha 34.28437616
_cell_angle_beta 34.28437616
_cell_angle_gamma 34.28438801
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | # generated using pymatgen
data_CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05528146
_cell_length_b 3.05528146
_cell_length_c 14.62058642
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.120223936165991,
1.3018289385651953,
3.491995424084141
],
[
0,
0,
0
]
] | [
[
2.919553929746962,
0,
0.9005256140841408
],
[
1.32089394258502,
2.6036578771303907,
0.9005256140841408
],
[
0,
0,
5.18293962
]
] | [
48,
47
] | [
1,
1,
1
] | -0.018673 | 0 | 0.044896 | 166 | 166 | [
"Ag",
"Cd"
] |
mp-1224549 | mp-1224549 | GdZnSi | # generated using pymatgen
data_GdZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13533151
_cell_length_b 4.13533151
_cell_length_c 4.10578300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999217
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13533151
_cell_length_b 4.13533151
_cell_length_c 4.10578300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.570420786407363e-16,
1.1937674744319817,
2.067665591860603
],
[
2.0528915000000003,
2.3875349488639626,
-3.2627879465147506e-7
],
[
2.0528915,
0,
1.2570335022359044e-16
]
] | [
[
4.105783,
0,
2.5140670044718087e-16
],
[
1.3711262359222081e-15,
3.5813024232959436,
-2.067666244418192
],
[
0,
0,
4.13533151
]
] | [
64,
30,
14
] | [
1,
1,
1
] | -0.605393 | 0 | 0 | 187 | 187 | [
"Gd",
"Si",
"Zn"
] |
mp-3849 | mp-3849 | TlFeS2 | # generated using pymatgen
data_TlFeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50470466
_cell_length_b 6.50470466
_cell_length_c 6.84423668
_cell_angle_alpha 64.48877275
_cell_angle_beta 64.48877275
_cell_angle_gamma 46.14618598
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlFeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.96872999
_cell_length_b 5.09845400
_cell_length_c 6.84423668
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.91338156
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.966581977745172e-16,
3.356519069573428,
0.6802948580458594
],
[
2.5492269988154312,
1.9316028812045876,
3.362443891197123
],
[
3.821000659346466,
0,
6.844236679999999
],
[
-1.271773660531035,
5.288121950778017,
4.0427387492429805
],
[
2.549226... | [
[
5.098453997630862,
0,
3.121902684399331e-16
],
[
-2.5492269988154317,
5.2881219507780175,
-2.80149793075702
],
[
0,
0,
6.84423668
]
] | [
81,
81,
26,
26,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.622194 | 0 | 0.077073 | 12 | 12 | [
"Tl",
"Fe",
"S"
] |
mp-1091416 | mp-1091416 | SrCuTeF | # generated using pymatgen
data_SrCuTeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27636600
_cell_length_b 4.27636600
_cell_length_c 9.22155300
_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_SrCuTeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27636600
_cell_length_b 4.27636600
_cell_length_c 9.22155300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3092594834706428e-16,
2.138183,
7.861687465302
],
[
2.138183,
0,
1.3598655346980002
],
[
2.138183,
2.138183,
4.6107765
],
[
0,
0,
4.6107765
],
[
-1.3092594834706428e-16,
2.138183,
3.0085962171210006
],
[
2.138183,
0,
6.... | [
[
4.276366,
0,
2.6185189669412855e-16
],
[
-2.6185189669412855e-16,
4.276366,
2.6185189669412855e-16
],
[
0,
0,
9.221553
]
] | [
38,
38,
29,
29,
52,
52,
9,
9
] | [
1,
1,
1
] | -2.126846 | 1.5171 | 0.018133 | 129 | 129 | [
"Cu",
"F",
"Sr",
"Te"
] |
mp-1215321 | mp-1215321 | ZrMnFe | # generated using pymatgen
data_ZrMnFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98368057
_cell_length_b 4.98368057
_cell_length_c 8.05810800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.49580356
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrMnFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94628600
_cell_length_b 8.65346999
_cell_length_c 8.05810800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.473142998239983,
1.4415469524123015,
5.517442954356001
],
[
7.620163793187604e-17,
2.8862091540224255,
6.540460055496001
],
[
7.620163793187604e-17,
2.8862091540224255,
1.5176479445039999
],
[
2.473142998239983,
1.4415469524123015,
2.5406650456440016
... | [
[
4.946285996479966,
0,
1.4011687855974372e-15
],
[
-2.473142998239983,
4.32673499697544,
3.051624229011678e-16
],
[
0,
0,
8.058108
]
] | [
40,
40,
40,
40,
25,
25,
25,
25,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.191024 | 0 | 0.042906 | 38 | 38 | [
"Fe",
"Mn",
"Zr"
] |
mp-1220731 | mp-1220731 | NaLaNb2O7 | # generated using pymatgen
data_NaLaNb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93106900
_cell_length_b 3.93106900
_cell_length_c 11.18403110
_cell_angle_alpha 79.87800305
_cell_angle_beta 79.87800305
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaLaNb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93106900
_cell_length_b 3.93106900
_cell_length_c 21.66618599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.871579877706142,
0.9669797586645833,
4.9011510862823355
],
[
0,
0,
0
],
[
1.4741061448798431,
1.5218598196195643,
8.25721973042348
],
[
2.272443401525084,
2.34605921503877,
1.5450822658636596
],
[
2.2587603916147976,
0.334311978003589,
... | [
[
3.8698849822098205,
0,
-0.6908644637176656
],
[
-0.12333543580489371,
3.867919034658335,
-0.6908648162727284
],
[
0,
0,
11.184031276277533
]
] | [
11,
57,
41,
41,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.176012 | 1.4924 | 0.058063 | 119 | 119 | [
"La",
"Na",
"Nb",
"O"
] |
mp-1104838 | mp-1104838 | GdGa6 | # generated using pymatgen
data_GdGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02249000
_cell_length_b 6.02249000
_cell_length_c 7.63183600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GdGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02249000
_cell_length_b 6.02249000
_cell_length_c 7.63183600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
-1.843855775349236e-16,
3.011245,
1.843855775349236e-16
],
[
3.011245,
0,
1.843855775349236e-16
],
[
3.011245,
3.011245,
1.2388835697160003
],
[
0,
0,
6.392952430284
],
[
3.011245,
3.011245,
6.392952430284001
],
[
0,
0,
1.... | [
[
6.02249,
0,
3.687711550698472e-16
],
[
-3.687711550698472e-16,
6.02249,
3.687711550698472e-16
],
[
0,
0,
7.631836
]
] | [
64,
64,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.323897 | 0 | 0 | 125 | 125 | [
"Ga",
"Gd"
] |
mp-23267 | mp-23267 | BeCl2 | # generated using pymatgen
data_BeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58585999
_cell_length_b 6.58585999
_cell_length_c 6.58585999
_cell_angle_alpha 133.04884295
_cell_angle_beta 128.35003846
_cell_angle_gamma 72.35696567
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24706200
_cell_length_b 5.73791200
_cell_length_c 10.63197599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.52399451400375,
5.049485774039766,
2.5186327128131403
],
[
0.11761330246396007,
5.049485774039766,
3.5637376664189047
],
[
1.1434730452659794,
3.55775658770139,
2.6328762875386396
],
[
2.583712074507665,
1.4917291863383757,
-0.6367960515283803
],
[... | [
[
4.81276242307958,
0,
-2.090209907211528
],
[
-1.0855773033059346,
5.049485774039766,
-2.499569846778214
],
[
0,
0,
6.58585999
]
] | [
4,
4,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.837467 | 6.3427 | 0 | 72 | 72 | [
"Be",
"Cl"
] |
mp-1206370 | mp-1206370 | Mg2Sb3 | # generated using pymatgen
data_Mg2Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69536220
_cell_length_b 4.69536220
_cell_length_c 7.49032500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000278
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69536220
_cell_length_b 4.69536220
_cell_length_c 7.49032500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3476810013511784,
1.3554343340413706,
6.255672259275001
],
[
-1.1005420651376144e-15,
2.710868668082742,
1.2346527407250008
],
[
2.3476810013511784,
1.3554343340413706,
3.143876660625001
],
[
-1.1005420651376144e-15,
2.710868668082742,
4.34644833937500... | [
[
4.695362002702357,
0,
1.330087803242426e-15
],
[
-2.3476810013511797,
4.066303002124112,
2.875080144533737e-16
],
[
0,
0,
7.490325
]
] | [
12,
12,
51,
51,
51
] | [
1,
1,
1
] | -0.221506 | 0 | 0.071332 | 164 | 164 | [
"Mg",
"Sb"
] |
mp-20924 | mp-20924 | U(FeSi)2 | # generated using pymatgen
data_U(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41406501
_cell_length_b 5.41406501
_cell_length_c 5.41406501
_cell_angle_alpha 137.11104723
_cell_angle_beta 137.11104723
_cell_angle_gamma 62.26723614
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_U(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95875800
_cell_length_b 3.95875800
_cell_length_c 9.26848800
_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
],
[
0.4948044748232092,
2.7304372455454478,
1.2597128949155827
],
[
2.621403009322818,
0.9101457485151494,
1.2597128951436058
],
[
1.9625282655729694,
2.292769998582477,
-0.4177032404479241
],
[
1.1536792185730582,
1.3478129954781204... | [
[
3.6847022765726223,
0,
-1.4473196097423826
],
[
-0.5684947924265951,
3.6405829940605967,
-1.4473196101984287
],
[
0,
0,
5.41406501
]
] | [
92,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.494124 | 0 | 0 | 139 | 139 | [
"U",
"Fe",
"Si"
] |
mp-12729 | mp-12729 | Ba2TmRuO6 | # generated using pymatgen
data_Ba2TmRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93127815
_cell_length_b 5.93127815
_cell_length_c 5.93127815
_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_Ba2TmRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38809400
_cell_length_b 8.38809400
_cell_length_c 8.38809400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7122125182705223,
1.2107170825015814,
2.965639075
],
[
5.136637554811568,
3.6321512475047455,
8.896917225
],
[
3.4244250365410447,
2.421434165003163,
5.931278149999999
],
[
0,
0,
0
],
[
4.32483993122411,
1.1480552091796303,
4.3717138045... | [
[
5.136637554811569,
0,
2.9656390749999995
],
[
1.7122125182705212,
4.842868330006327,
2.965639075
],
[
0,
0,
5.931278149999999
]
] | [
56,
56,
69,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.877235 | 0.0806 | 0 | 225 | 225 | [
"Ba",
"O",
"Ru",
"Tm"
] |
mp-1217304 | mp-1217304 | ThMn2Co3 | # generated using pymatgen
data_ThMn2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11296561
_cell_length_b 5.11296561
_cell_length_c 3.90410900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999502
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ThMn2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11296561
_cell_length_b 5.11296561
_cell_length_c 3.90410900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.9041090000000005,
1.475986109713004,
2.5564826767111337
],
[
1.1301828439396331e-15,
2.951972219426008,
-2.5657773338875696e-7
],
[
1.952054500000001,
2.2139791645695057,
3.8347240150667004
],
[
1.952054500000001,
2.21397916456... | [
[
3.904109,
0,
2.390577295186187e-16
],
[
1.6952742659094494e-15,
4.427958329139011,
-2.5564831898666
],
[
0,
0,
5.11296561
]
] | [
90,
25,
25,
27,
27,
27
] | [
1,
1,
1
] | -0.105929 | 0 | 0.031789 | 191 | 191 | [
"Co",
"Mn",
"Th"
] |
mp-862732 | mp-862732 | PmZn3 | # generated using pymatgen
data_PmZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43755597
_cell_length_b 6.43755597
_cell_length_c 4.45191000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999969
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43755597
_cell_length_b 6.43755597
_cell_length_c 4.45191000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1129775000000013,
3.7167246838129593,
-2.01094152892111e-8
],
[
3.3389325000000007,
1.85836234190648,
3.2187779749452927
],
[
3.3389325000000016,
4.759702672772842,
-1.806497325719913
],
[
3.3389325000000003,
1.6307631308061672,
-0.00000322760126175209... | [
[
4.45191,
0,
2.7260086657960465e-16
],
[
2.1344603680463184e-15,
5.575087025719438,
-3.2187780151641223
],
[
0,
0,
6.43755597
]
] | [
61,
61,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.321196 | 0 | 0 | 194 | 194 | [
"Pm",
"Zn"
] |
mp-8719 | mp-8719 | K2MnTe2 | # generated using pymatgen
data_K2MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80378639
_cell_length_b 8.80378639
_cell_length_c 8.80378639
_cell_angle_alpha 133.10615390
_cell_angle_beta 129.58036237
_cell_angle_gamma 71.30610514
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00604200
_cell_length_b 7.49967000
_cell_length_c 14.30723400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.769930484620441,
3.551512000067177,
2.194152504858936
],
[
0.27218299165214593,
3.0909005445717357,
0.6275671977272753
],
[
2.9946318286081612,
5.446539159752302,
-1.8991201759579466
],
[
2.047481647664427,
1.1958733848866112,
4.720839878544157
],
... | [
[
6.427546587770079,
0,
-2.787699650034025
],
[
-1.385433111497492,
6.642412544638913,
-3.194367037379765
],
[
0,
0,
8.80378639
]
] | [
19,
19,
19,
19,
25,
25,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.962486 | 0 | 0 | 72 | 72 | [
"K",
"Mn",
"Te"
] |
mp-1247747 | mp-1247747 | TaCr3S8 | # generated using pymatgen
data_TaCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77277692
_cell_length_b 6.92385750
_cell_length_c 6.90297265
_cell_angle_alpha 60.05015606
_cell_angle_beta 59.35053931
_cell_angle_gamma 59.43052664
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91341507
_cell_length_b 6.91341507
_cell_length_c 16.43321392
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.969524939865693,
0.0006296362491086202,
5.019020250214748
],
[
3.9415903528594347,
2.8101621495456315,
6.638378063913968
],
[
7.878140940236972,
5.620408625374623,
9.884761311769571
],
[
2.9708799253851446,
0.0006127709924337942,
1.6268066272948112
]... | [
[
5.942336011511477,
0,
3.2470007705774995
],
[
1.9364757281849334,
5.621752224156196,
3.2429108671732227
],
[
0,
0,
6.7905532342462855
]
] | [
73,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.002224 | 0 | 0.029177 | 166 | 166 | [
"Cr",
"S",
"Ta"
] |
mp-1185515 | mp-1185515 | LuMg2Sc | # generated using pymatgen
data_LuMg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18627186
_cell_length_b 5.18627186
_cell_length_c 5.18627186
_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_LuMg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33449600
_cell_length_b 7.33449600
_cell_length_c 7.33449600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9942954544615805,
2.1172866207258387,
5.18627186
],
[
4.491443181692371,
3.175929931088758,
7.77940779
],
[
1.49714772723079,
1.0586433103629185,
2.59313593
],
[
0,
0,
0
]
] | [
[
4.491443181692371,
0,
2.5931359300000003
],
[
1.4971477272307905,
4.2345732414516775,
2.59313593
],
[
0,
0,
5.186271859999999
]
] | [
71,
12,
12,
21
] | [
1,
1,
1
] | -0.033564 | 0 | 0.009487 | 225 | 225 | [
"Lu",
"Mg",
"Sc"
] |
mp-1078242 | mp-1078242 | YAlPd2 | # generated using pymatgen
data_YAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37414638
_cell_length_b 4.37414638
_cell_length_c 9.19046300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000582
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37414638
_cell_length_b 4.37414638
_cell_length_c 9.19046300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.187072997604767,
1.262707332010391,
6.892847250000001
],
[
-6.059651297485142e-16,
2.5254146640207824,
2.2976157499999994
],
[
0,
0,
4.5952315
],
[
0,
0,
0
],
[
2.187072997604767,
1.262707332010391,
0.7182071120610005
],
[
-6.05... | [
[
4.374145995209534,
0,
1.2390947139925374e-15
],
[
-2.187072997604768,
3.7881219960311734,
2.678392181634491e-16
],
[
0,
0,
9.190463
]
] | [
39,
39,
13,
13,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.943198 | 0 | 0 | 194 | 194 | [
"Al",
"Pd",
"Y"
] |
mp-1228199 | mp-1228199 | Ba4Cr2MoWO12 | # generated using pymatgen
data_Ba4Cr2MoWO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77032032
_cell_length_b 5.77001666
_cell_length_c 10.06267342
_cell_angle_alpha 73.43403046
_cell_angle_beta 73.44020654
_cell_angle_gamma 60.02717401
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba4Cr2MoWO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77142933
_cell_length_b 5.77142933
_cell_length_c 28.50526583
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0.9887859605235509,
0.6048897229635295,
6.759421791985368
],
[
7.060150297513202,
4.3194294836721525,
6.592789875759186
],
[
5.047896112034408,
3.0884752534087143,
3.2530054190279003
],
[
3.001037727404805,
1.8359473649644245,
10.099677154881974
],
[... | [
[
5.530515317343842,
0,
1.6451421158376243
],
[
2.5184074111598003,
4.924368450320186,
1.6446325037258165
],
[
0,
0,
10.06267342
]
] | [
56,
56,
56,
56,
24,
24,
42,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.704252 | 0 | 0.003934 | 166 | 166 | [
"Ba",
"Cr",
"Mo",
"O",
"W"
] |
mp-1223810 | mp-1223810 | K2NaCl3 | # generated using pymatgen
data_K2NaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68222117
_cell_length_b 9.68222117
_cell_length_c 9.68222117
_cell_angle_alpha 153.69915768
_cell_angle_beta 153.69915768
_cell_angle_gamma 37.53702076
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2NaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40557200
_cell_length_b 4.40557200
_cell_length_c 18.33476201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.355697994957378,
1.43183400169091,
5.802628557710398
],
[
2.700169349106388,
2.8518108743648973,
1.8749839258676937
],
[
0,
0,
0
],
[
3.415405331762656,
3.607214513677835,
4.936321151341575
],
[
0.6404620123011091,
0.6764303623779725,
2... | [
[
4.290040869755494,
0,
-1.0023043432412835
],
[
-0.23417352569172847,
4.283644876055806,
-1.0023043431806269
],
[
0,
0,
9.68222117
]
] | [
19,
19,
11,
17,
17,
17
] | [
1,
1,
1
] | -2.178374 | 4.8309 | 0.030318 | 139 | 139 | [
"Cl",
"K",
"Na"
] |
mp-1105598 | mp-1105598 | Y3Co | # generated using pymatgen
data_Y3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31440400
_cell_length_b 7.01578300
_cell_length_c 9.48283800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3... | # generated using pymatgen
data_Y3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31440400
_cell_length_b 7.01578300
_cell_length_c 9.48283800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3... | [
[
2.0532484342759996,
4.739547284565,
0.6388113818700003
],
[
1.1039535657239998,
1.2316557845649998,
4.1026076181299995
],
[
4.261155565724,
2.276235715435,
5.38023038187
],
[
5.210450434276,
5.784127215434999,
8.84402661813
],
[
4.261155565724,
... | [
[
6.314404,
0,
3.8664573235616217e-16
],
[
-4.2959280972312075e-16,
7.015783,
4.2959280972312075e-16
],
[
0,
0,
9.482838
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.144205 | 0 | 0 | 62 | 62 | [
"Co",
"Y"
] |
mp-995215 | mp-995215 | CsSrSiHO4 | # generated using pymatgen
data_CsSrSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00937200
_cell_length_b 5.99999800
_cell_length_c 6.06102623
_cell_angle_alpha 60.07306493
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsSrSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99999800
_cell_length_b 8.00937200
_cell_length_c 6.03740201
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.53513805
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.28560867060018225,
3.4173445768465345,
1.8334653913800005
],
[
3.309425671227047,
1.8355184241718592,
5.838151391380001
],
[
3.0035243657961628,
5.179942756838257,
3.872723586928001
],
[
0.02029263483070166,
0.0729202441801376,
7.8774095869280005
],... | [
[
5.999998,
0,
3.67393917279526e-16
],
[
-2.9761809993731347,
5.252863001018394,
3.6968425242763266e-16
],
[
0,
0,
8.009372
]
] | [
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55,
38,
38,
14,
14,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.66936 | 3.9552 | 0.063037 | 4 | 4 | [
"Cs",
"H",
"O",
"Si",
"Sr"
] |
mp-17615 | mp-17615 | Ta5Ge3 | # generated using pymatgen
data_Ta5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64919751
_cell_length_b 7.64919751
_cell_length_c 7.64919751
_cell_angle_alpha 96.62931824
_cell_angle_beta 96.62931824
_cell_angle_gamma 140.27395514
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17403400
_cell_length_b 10.17403400
_cell_length_c 5.19797600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1726429771239313,
1.0729467028754691,
6.516360994602817
],
[
4.160460965748314,
6.121181730935724,
3.782031526170627
],
[
2.0798076071775213,
2.1434258196981406,
1.8921786547984318
],
[
5.253296335694724,
5.050702614113052,
8.40621386597501
],
[
... | [
[
4.8887359617268595,
0,
1.766130007114389
],
[
2.4443679811453864,
7.194128433811192,
0.8830650036590545
],
[
0,
0,
7.64919751
]
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.347125 | 0 | 0.01557 | 140 | 140 | [
"Ge",
"Ta"
] |
mp-30234 | mp-30234 | Cs2WCl6 | # generated using pymatgen
data_Cs2WCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49211737
_cell_length_b 7.49211737
_cell_length_c 7.49211737
_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_Cs2WCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.59545400
_cell_length_b 10.59545400
_cell_length_c 10.59545400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.488363970554656,
4.587966162385671,
11.238176055
],
[
2.162787990184886,
1.5293220541285575,
3.746058685000001
],
[
0,
0,
0
],
[
1.9605413596467156,
1.3863120902028871,
7.492117369999999
],
[
3.143058670008242,
4.73097612631134,
9.54029... | [
[
6.488363970554658,
0,
3.7460586849999995
],
[
2.162787990184884,
6.117288216514227,
3.746058685000001
],
[
0,
0,
7.492117369999999
]
] | [
55,
55,
74,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.815275 | 0 | 0 | 225 | 225 | [
"Cs",
"W",
"Cl"
] |
mp-1651584 | mp-1651584 | LiFePH2O5 | # generated using pymatgen
data_LiFePH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80716312
_cell_length_b 5.75962113
_cell_length_c 8.40097100
_cell_angle_alpha 103.21941717
_cell_angle_beta 90.00495601
_cell_angle_gamma 90.03583807
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiFePH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75962113
_cell_length_b 4.80716312
_cell_length_c 8.40097100
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.21941717
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.4084218866834279,
4.932392342887706,
3.6898581531324477
],
[
2.812853428597491,
3.466083776573701,
2.7376438693866523
],
[
2.445740553336706,
2.770692627299109,
7.52748730208755
],
[
0.03662985708082688,
0.035167093646693945,
0.21520805131822823
],
... | [
[
4.8071631020163474,
0,
0.00041581332285063155
],
[
0.0037165272596305825,
5.606998349281511,
-1.3171147481225842
],
[
0,
0,
8.400971
]
] | [
3,
3,
26,
26,
15,
15,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.079758 | 3.869 | 0.040876 | 4 | 4 | [
"Fe",
"H",
"Li",
"O",
"P"
] |
mp-754979 | mp-754979 | Y3AlO6 | # generated using pymatgen
data_Y3AlO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13525011
_cell_length_b 7.13525011
_cell_length_c 5.40160400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.78195559
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y3AlO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90482999
_cell_length_b 11.15128599
_cell_length_c 5.40160400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.863449698044,
2.078789821954548,
0.1468467693889347
],
[
0.16264769804400056,
0.603122097240147,
1.9947869142749146
],
[
3.1098600693159995,
2.7653087272180366,
3.6723262251405067
],
[
0.4090580693160006,
4.19312331477962,
1.8843113139114058
],
[
... | [
[
5.401604,
0,
3.3075285244307696e-16
],
[
-4.2608107636584064e-16,
6.958432041997658,
-1.5786125709480878
],
[
0,
0,
7.13525011
]
] | [
39,
39,
39,
39,
39,
39,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.836705 | 4.3752 | 0.018554 | 36 | 36 | [
"Al",
"O",
"Y"
] |
mp-771189 | mp-771189 | Ba4Ti3O10 | # generated using pymatgen
data_Ba4Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.97284721
_cell_length_b 14.97034299
_cell_length_c 4.09626567
_cell_angle_alpha 82.17190945
_cell_angle_beta 82.10251341
_cell_angle_gamma 15.72557714
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba4Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78003600
_cell_length_b 5.80592400
_cell_length_c 29.37747199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.662938978008124,
3.8137206039817912,
11.904710126226561
],
[
3.1431484262989047,
3.2618378597140425,
8.052110036587791
],
[
0.2361536348113375,
0.3055958450869458,
1.9497995059169544
],
[
0.7756930082279707,
0.8381876639983984,
5.802399595557658
],
... | [
[
4.058093320265716,
0,
-0.5579166787219597
],
[
-0.09518148676147307,
4.05697694138738,
-0.5579166791282748
],
[
0,
0,
14.97034299
]
] | [
56,
56,
56,
56,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.431558 | 2.1187 | 0.022326 | 42 | 42 | [
"Ba",
"O",
"Ti"
] |
mp-865327 | mp-865327 | TmHg3 | # generated using pymatgen
data_TmHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59471772
_cell_length_b 6.59471772
_cell_length_c 4.98478200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999723
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59471772
_cell_length_b 6.59471772
_cell_length_c 4.98478200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.246195500000002,
3.8074621571468303,
-1.8407411511361132e-7
],
[
3.738586500000001,
1.9037310785734154,
3.2973587679629413
],
[
3.738586500000002,
4.755676340224834,
-1.642348730904917
],
[
3.738586500000001,
1.911039502184059,
0.0000032049684720742664... | [
[
4.984782,
0,
3.052298660373671e-16
],
[
2.1865695655801855e-15,
5.711193235720246,
-3.297359136111173
],
[
0,
0,
6.59471772
]
] | [
69,
69,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.311197 | 0 | 0 | 194 | 194 | [
"Hg",
"Tm"
] |
mp-1190100 | mp-1190100 | Tl2Hg3Te4 | # generated using pymatgen
data_Tl2Hg3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60165461
_cell_length_b 7.60165461
_cell_length_c 13.35042796
_cell_angle_alpha 97.06729262
_cell_angle_beta 98.84898873
_cell_angle_gamma 120.91419284
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tl2Hg3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.22667714
_cell_length_b 7.49637400
_cell_length_c 14.31069359
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.46264804
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.845443299910554,
1.499603852503189,
9.035171700682097
],
[
7.977377080689266,
1.8065031536724614,
15.097444061436505
],
[
4.912619370232618,
5.112610159848113,
7.5892618566952015
],
[
2.780685589453906,
4.80571085867884,
1.5269894959407955
],
[
... | [
[
7.194867900943036,
0,
2.10463751959164
],
[
3.5631947692001353,
6.612214012351302,
1.1693680777856617
],
[
0,
0,
13.35042796
]
] | [
81,
81,
81,
81,
80,
80,
80,
80,
80,
80,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.381337 | 0.9897 | 0.018598 | 15 | 15 | [
"Hg",
"Te",
"Tl"
] |
mp-1027304 | mp-1027304 | Te2Mo3WS6 | # generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27325750
_cell_length_b 3.27325750
_cell_length_c 37.12169300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998983
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27325750
_cell_length_b 3.27325750
_cell_length_c 37.12169300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6366290015817393,
0.9449080009590474,
10.785559414378
],
[
1.6366290015817393,
0.9449080009590474,
14.638531295927
],
[
1.6366290015817393,
0.9449080009590474,
33.636003148993005
],
[
1.6366290015817393,
0.9449080009590474,
19.688083829638
],
[
... | [
[
3.27325800316348,
0,
9.272385269480125e-16
],
[
-1.6366290015817408,
2.8347240028771417,
2.0042921600800339e-16
],
[
0,
0,
37.121693
]
] | [
52,
52,
42,
42,
42,
74,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.969168 | 0 | 0.059281 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-990424 | mp-990424 | C | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46775207
_cell_length_b 2.46775207
_cell_length_c 25.82922100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000181
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46775207
_cell_length_b 2.46775207
_cell_length_c 25.82922100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_... | [
[
0,
0,
11.07582825701
],
[
0,
0,
14.753392742990002
],
[
1.2338760012434464,
0.7123786674503297,
14.753160280001
],
[
4.527443605663204e-16,
1.4247573349006597,
11.076060719998999
]
] | [
[
2.4677520024868924,
0,
6.990572479919092e-16
],
[
-1.2338760012434462,
2.1371360023509895,
1.5110623368073776e-16
],
[
0,
0,
25.829221
]
] | [
6,
6,
6,
6
] | [
1,
1,
1
] | 0.007888 | 0.1875 | 0.007888 | 164 | 164 | [
"C"
] |
mp-1024958 | mp-1024958 | ZrHCl | # generated using pymatgen
data_ZrHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35918874
_cell_length_b 3.35918874
_cell_length_c 9.99707500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001460
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35918874
_cell_length_b 3.35918874
_cell_length_c 9.99707500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6795939993489106,
0.969714332980705,
3.507673705250001
],
[
9.772967625173729e-17,
1.9394286659614102,
6.48940129475
],
[
1.6795939993489106,
0.969714332980705,
5.5592934309
],
[
9.772967625173729e-17,
1.9394286659614102,
4.4377815691
],
[
1.67... | [
[
3.359187998697821,
0,
9.515805135567388e-16
],
[
-1.6795939993489102,
2.909142998942115,
2.0569098690864153e-16
],
[
0,
0,
9.997075
]
] | [
40,
40,
1,
1,
17,
17
] | [
1,
1,
1
] | -1.288461 | 0 | 0.073265 | 164 | 164 | [
"Cl",
"H",
"Zr"
] |
mp-1209253 | mp-1209253 | RbCaHfF7 | # generated using pymatgen
data_RbCaHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63360188
_cell_length_b 6.63360188
_cell_length_c 8.61232800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.91493891
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbCaHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94049000
_cell_length_b 11.30700200
_cell_length_c 8.61232800
_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
],
[
0,
0,
4.306164
],
[
3.6530006022118684,
1.8295595387676213,
2.1530820000000004
],
[
-0.02221281147250836,
4.085487498042596,
6.459246
],
[
-0.04766258604732631,
4.101109137266813,
2.1530820000000004
],
[
3.67845037678... | [
[
6.633601879999999,
0,
4.0619096545799314e-16
],
[
-3.002814089260639,
5.915047036810217,
4.061909654579932e-16
],
[
0,
0,
8.612328
]
] | [
37,
37,
20,
20,
72,
72,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.031233 | 6.5402 | 0 | 63 | 63 | [
"Ca",
"F",
"Hf",
"Rb"
] |
mp-9064 | mp-9064 | RbTe | # generated using pymatgen
data_RbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11871677
_cell_length_b 10.11871677
_cell_length_c 6.65534600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000504
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11871677
_cell_length_b 10.11871677
_cell_length_c 6.65534600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1607762381657118e-15,
3.0318803956451084,
1.7504573181739769
],
[
2.1942235253080665e-15,
5.73118493583007,
-3.308900829382789
],
[
3.3549997634737777e-15,
8.763065331475177,
1.5584450528878286
],
[
3.327673000000002,
5.957166864598152,
3.4393725915763... | [
[
6.655346,
0,
4.07522408805907e-16
],
[
3.3549997634737777e-15,
8.763065331475177,
-5.0593576141604935
],
[
0,
0,
10.118716770000002
]
] | [
37,
37,
37,
37,
37,
37,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.048319 | 0.6065 | 0 | 189 | 189 | [
"Rb",
"Te"
] |
mp-1218039 | mp-1218039 | Ta2SiNi3 | # generated using pymatgen
data_Ta2SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85295584
_cell_length_b 4.85295584
_cell_length_c 7.66935000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999788
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ta2SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85295584
_cell_length_b 4.85295584
_cell_length_c 7.66935000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4264779977535453,
1.4009276653310057,
0.44188493895000036
],
[
-9.937590008486039e-16,
2.801855330662012,
7.22746506105
],
[
-9.937590008486039e-16,
2.801855330662012,
4.276559938950001
],
[
2.4264779977535453,
1.4009276653310057,
3.392790061050001
]... | [
[
4.852955995507091,
0,
1.3747305480559699e-15
],
[
-2.4264779977535467,
4.202782995993018,
2.9715784179297274e-16
],
[
0,
0,
7.66935
]
] | [
73,
73,
73,
73,
14,
14,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.467173 | 0 | 0.032133 | 194 | 194 | [
"Ni",
"Si",
"Ta"
] |
mp-1080133 | mp-1080133 | SrGa3Pd | # generated using pymatgen
data_SrGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19769922
_cell_length_b 6.19769922
_cell_length_c 6.04893900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.99620392
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47692800
_cell_length_b 10.56860001
_cell_length_c 6.04893900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.512234749999999,
4.225071122684745,
-0.6964775673009234
],
[
4.53670425,
1.2973057240908228,
4.080846095081157
],
[
1.512234749999999,
1.86343218653802,
3.157080363629948
],
[
4.53670425,
3.6589446602375473,
0.22728816415028621
],
[
6.048939,
... | [
[
6.048939,
0,
3.7039068922937954e-16
],
[
-3.381480564544576e-16,
5.522376846775567,
-2.8133306922197665
],
[
0,
0,
6.19769922
]
] | [
38,
38,
31,
31,
31,
31,
31,
31,
46,
46
] | [
1,
1,
1
] | -0.614887 | 0 | 0 | 63 | 63 | [
"Ga",
"Pd",
"Sr"
] |
mp-1219795 | mp-1219795 | Ni6SnSe2 | # generated using pymatgen
data_Ni6SnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75962990
_cell_length_b 9.75962990
_cell_length_c 9.75962990
_cell_angle_alpha 158.19938469
_cell_angle_beta 158.19938469
_cell_angle_gamma 31.02264479
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ni6SnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69110600
_cell_length_b 3.69110600
_cell_length_c 18.80832199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7481114131390219,
1.814188466167774,
-0.6820785478707173
],
[
3.208903428074052,
1.4494405213419015,
6.903487471615835
],
[
1.3294405919773906,
3.2604488568724843,
6.903487471761817
],
[
0.28947627643246154,
2.1811748172963625,
1.5031855185874416
],
... | [
[
3.624509946509798,
0,
-0.6979907863006131
],
[
-0.13441572568352542,
3.622016671061165,
-0.6979907860086483
],
[
0,
0,
9.7596299
]
] | [
28,
28,
28,
28,
28,
28,
50,
34,
34
] | [
1,
1,
1
] | -0.315627 | 0 | 0.019445 | 107 | 107 | [
"Ni",
"Se",
"Sn"
] |
mp-1226855 | mp-1226855 | Ce3YRh4 | # generated using pymatgen
data_Ce3YRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81629000
_cell_length_b 4.16752500
_cell_length_c 10.97130500
_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_Ce3YRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81629000
_cell_length_b 4.16752500
_cell_length_c 10.97130500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.913904806856215e-16,
3.12564375,
9.469135862009999
],
[
-6.379682689520717e-17,
1.04188125,
1.5722757769399998
],
[
1.908145,
1.04188125,
6.934051272185
],
[
1.9081449999999998,
3.12564375,
3.95645006649
],
[
1.9081449999999998,
3.12564375... | [
[
3.81629,
0,
2.3368036665590263e-16
],
[
-2.5518730758082866e-16,
4.167525,
2.5518730758082866e-16
],
[
0,
0,
10.971305
]
] | [
58,
58,
58,
39,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.780212 | 0 | 0.010887 | 25 | 25 | [
"Ce",
"Rh",
"Y"
] |
mp-1219907 | mp-1219907 | PrHo | # generated using pymatgen
data_PrHo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64401563
_cell_length_b 3.64401563
_cell_length_c 5.92512700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999327
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrHo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64401563
_cell_length_b 3.64401563
_cell_length_c 5.92512700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
1.8220080003417634,
1.0519366667868104,
2.9625635
]
] | [
[
3.6440160006835276,
0,
1.0322657197762075e-15
],
[
-1.8220080003417638,
3.155810000360431,
2.231316038661213e-16
],
[
0,
0,
5.925127
]
] | [
59,
67
] | [
1,
1,
1
] | 0.037633 | 0 | 0.037633 | 187 | 187 | [
"Ho",
"Pr"
] |
mp-5529 | mp-5529 | MnFe2Si | # generated using pymatgen
data_MnFe2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95452861
_cell_length_b 3.95452861
_cell_length_c 3.95452861
_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_MnFe2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59254799
_cell_length_b 5.59254799
_cell_length_c 5.59254799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.1415740787507884,
0.8072147723114685,
1.9772643050000005
],
[
3.424722236252365,
2.4216443169344046,
5.931792915
],
[
2.2831481575015764,
1.6144295446229369,
3.9545286099999997
]
] | [
[
3.4247222362523653,
0,
1.9772643049999996
],
[
1.1415740787507875,
3.228859089245873,
1.9772643050000003
],
[
0,
0,
3.9545286099999997
]
] | [
25,
26,
26,
14
] | [
1,
1,
1
] | -0.319197 | 0 | 0 | 225 | 225 | [
"Mn",
"Fe",
"Si"
] |
mp-28872 | mp-28872 | RbBrO3 | # generated using pymatgen
data_RbBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62563472
_cell_length_b 4.62563472
_cell_length_c 4.62563451
_cell_angle_alpha 85.85246944
_cell_angle_beta 85.85246944
_cell_angle_gamma 85.85246012
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30063421
_cell_length_b 6.30063421
_cell_length_c 8.57172598
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.876850232248393,
4.558301462447076,
5.243298269971333
],
[
2.3211879779349207,
2.169571352523834,
2.4956027619026
],
[
0.6648250874616547,
2.4538443622582,
2.68042944226734
],
[
2.4930970415774873,
0.49780688261848244,
2.68042944226734
],
[
2.6... | [
[
4.613520774604973,
0,
0.33454838985983465
],
[
0.3111678832659779,
4.60301515163001,
0.33454838985983465
],
[
0,
0,
4.62563451
]
] | [
37,
35,
8,
8,
8
] | [
1,
1,
1
] | -1.05296 | 4.1801 | 0 | 160 | 160 | [
"Rb",
"Br",
"O"
] |
mvc-6039 | mvc-6039 | Zn2MoWO6 | # generated using pymatgen
data_Zn2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64387924
_cell_length_b 5.63667996
_cell_length_c 7.88380346
_cell_angle_alpha 85.19120305
_cell_angle_beta 137.10541286
_cell_angle_gamma 123.54182698
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zn2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29986435
_cell_length_b 5.33568687
_cell_length_c 5.64387924
_cell_angle_alpha 61.70280070
_cell_angle_beta 63.10409704
_cell_angle_gamma 60.62152867
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.621287687287152,
1.820449439665883,
5.746672774814641
],
[
5.209843102881225,
1.722358742533682,
2.99774626888429
],
[
2.6327090689487487,
0.02730043786850616,
2.7419822155911033
],
[
5.281414342872015,
0.01886012122638089,
5.601324685804009
],
[
... | [
[
5.299518052914531,
0,
0.06058465116652275
],
[
2.588944810157872,
3.9275554407287983,
2.5181793738751237
],
[
0,
0,
5.63667996
]
] | [
30,
30,
42,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.887653 | 1.8489 | 0.046088 | 1 | 1 | [
"Mo",
"O",
"W",
"Zn"
] |
mp-1103949 | mp-1103949 | Cs2LiI3 | # generated using pymatgen
data_Cs2LiI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98200200
_cell_length_b 8.86905200
_cell_length_c 13.12503153
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.94053472
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2LiI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98200200
_cell_length_b 25.77295999
_cell_length_c 8.86905200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5843072448909115,
8.796219344976,
8.19594649860859
],
[
3.3071453178100785,
4.361693344976,
3.9835503917034236
],
[
2.3944442926831377,
4.316328143996,
12.386984659228984
],
[
2.497008270017852,
8.750854143996,
-0.20748776891697232
],
[
0.73741... | [
[
4.891452562700991,
0,
-0.9455346396879879
],
[
-5.430728071635716e-16,
8.869052,
5.430728071635716e-16
],
[
0,
0,
13.12503153
]
] | [
55,
55,
55,
55,
3,
3,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.617499 | 3.7682 | 0.013564 | 36 | 36 | [
"Cs",
"I",
"Li"
] |
mp-862622 | mp-862622 | BeRu2W | # generated using pymatgen
data_BeRu2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23727092
_cell_length_b 4.23727092
_cell_length_c 4.23727092
_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_BeRu2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99240600
_cell_length_b 5.99240600
_cell_length_c 5.99240600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4463895062913736,
1.7298586093222397,
4.237270919999999
],
[
3.6695842594370607,
2.5947879139833603,
6.3559063799999995
],
[
1.2231947531456866,
0.864929304661119,
2.1186354599999997
],
[
0,
0,
0
]
] | [
[
3.6695842594370602,
0,
2.1186354599999997
],
[
1.2231947531456877,
3.4597172186444802,
2.1186354599999997
],
[
0,
0,
4.23727092
]
] | [
4,
44,
44,
74
] | [
1,
1,
1
] | -0.206977 | 0 | 0 | 225 | 225 | [
"Be",
"Ru",
"W"
] |
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