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-1080062 | mp-1080062 | BaGdCo2O5 | # generated using pymatgen
data_BaGdCo2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86891000
_cell_length_b 3.86891000
_cell_length_c 7.58159200
_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_BaGdCo2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86891000
_cell_length_b 3.86891000
_cell_length_c 7.58159200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9344549999999998,
1.934455,
2.369024123844593e-16
],
[
1.9344549999999998,
1.934455,
3.7907960000000003
],
[
0,
0,
5.606519049671999
],
[
0,
0,
1.9750729503279998
],
[
0,
0,
0
],
[
-1.1845120619222966e-16,
1.934455,
5.24... | [
[
3.86891,
0,
2.369024123844593e-16
],
[
-2.369024123844593e-16,
3.86891,
2.369024123844593e-16
],
[
0,
0,
7.581592
]
] | [
56,
64,
27,
27,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.340183 | 0 | 0.077107 | 123 | 123 | [
"Ba",
"Co",
"Gd",
"O"
] |
mp-10509 | mp-10509 | BaGaBO3F2 | # generated using pymatgen
data_BaGaBO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94782376
_cell_length_b 4.94782376
_cell_length_c 9.86622300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999679
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaGaBO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94782376
_cell_length_b 4.94782376
_cell_length_c 9.86622300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
4.9331115
],
[
0,
0,
0
],
[
-1.0712846905889295e-15,
2.8566273335384635,
2.466555750000001
],
[
2.473912000032059,
1.4283136667692313,
7.399667250000001
],
[
2.473912000032059,
1.4283136667692313,
2.466555750000001
],
[
-1.0... | [
[
4.947824000064118,
0,
1.401604466553974e-15
],
[
-2.47391200003206,
4.284941000307695,
3.0296682652146114e-16
],
[
0,
0,
9.866223
]
] | [
56,
56,
31,
31,
5,
5,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.163876 | 4.97 | 0 | 176 | 176 | [
"B",
"Ba",
"F",
"Ga",
"O"
] |
mp-6297 | mp-6297 | CaCu(GeO3)2 | # generated using pymatgen
data_CaCu(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93759944
_cell_length_b 6.93759944
_cell_length_c 5.44908892
_cell_angle_alpha 77.22233156
_cell_angle_beta 77.22233156
_cell_angle_gamma 83.01392833
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CaCu(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39079199
_cell_length_b 9.19524799
_cell_length_c 5.44908892
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.17757506
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.951881532470314,
4.7167640963396105,
3.5807247895361396
],
[
1.7442423838816805,
2.02922821816437,
5.405847705493959
],
[
4.120505531261722,
0.6584830558110473,
7.246652978831462
],
[
2.5756183850902725,
6.087509258692933,
1.7399195161986358
],
[
... | [
[
5.314145670240743,
0,
1.2051663177870258
],
[
1.3819782461112529,
6.74599231450398,
0.8438067372430732
],
[
0,
0,
6.93759944
]
] | [
20,
20,
29,
29,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.144718 | 0 | 0.05438 | 15 | 15 | [
"Ca",
"Cu",
"Ge",
"O"
] |
mp-1218330 | mp-1218330 | SrCaS2 | # generated using pymatgen
data_SrCaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17407100
_cell_length_b 4.17407100
_cell_length_c 5.90089600
_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_SrCaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17407100
_cell_length_b 4.17407100
_cell_length_c 5.90089600
_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
],
[
2.0870355,
2.0870355,
2.9504480000000006
],
[
0,
0,
2.950448
],
[
2.0870355,
2.0870355,
2.555881344781896e-16
]
] | [
[
4.174071,
0,
2.555881344781896e-16
],
[
-2.555881344781896e-16,
4.174071,
2.555881344781896e-16
],
[
0,
0,
5.900896
]
] | [
38,
20,
16,
16
] | [
1,
1,
1
] | -2.368039 | 2.834 | 0.029455 | 123 | 123 | [
"Ca",
"S",
"Sr"
] |
mp-864897 | mp-864897 | Zr2CuOs | # generated using pymatgen
data_Zr2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64718355
_cell_length_b 4.64718355
_cell_length_c 4.64718355
_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_Zr2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57211000
_cell_length_b 6.57211000
_cell_length_c 6.57211000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.024579010349153,
2.8458071096389284,
6.970775324999999
],
[
1.3415263367830508,
0.9486023698796424,
2.3235917749999997
],
[
2.6830526735661024,
1.8972047397592848,
4.647183549999999
],
[
0,
0,
0
]
] | [
[
4.024579010349152,
0,
2.3235917749999997
],
[
1.3415263367830514,
3.7944094795185714,
2.3235917749999992
],
[
0,
0,
4.64718355
]
] | [
40,
40,
29,
76
] | [
1,
1,
1
] | -0.341575 | 0 | 0 | 225 | 225 | [
"Zr",
"Cu",
"Os"
] |
mp-1078593 | mp-1078593 | LaInNi | # generated using pymatgen
data_LaInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63886239
_cell_length_b 7.63886239
_cell_length_c 4.04139100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000339
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63886239
_cell_length_b 7.63886239
_cell_length_c 4.04139100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0206955,
7.200039390738886e-17,
3.1664383213156295
],
[
2.020695500000001,
2.7422159321020914,
6.055643391589949
],
[
2.0206955000000013,
3.873232727668415,
2.2362122635084383
],
[
4.041391,
1.6260214567778315e-16,
5.77472024551874
],
[
1.91468... | [
[
4.041391,
0,
2.4746382761264607e-16
],
[
2.5327699668155598e-15,
6.6154486597705064,
-3.8194308035859814
],
[
0,
0,
7.638862389999999
]
] | [
57,
57,
57,
49,
49,
49,
28,
28,
28
] | [
1,
1,
1
] | -0.46855 | 0 | 0 | 189 | 189 | [
"In",
"La",
"Ni"
] |
mp-1009490 | mp-1009490 | O2 | # generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34266605
_cell_length_b 3.34266605
_cell_length_c 4.62597847
_cell_angle_alpha 72.14490973
_cell_angle_beta 72.14490973
_cell_angle_gamma 90.06067440
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_... | # generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72474000
_cell_length_b 4.72974600
_cell_length_c 4.62597847
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.71167606
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
... | [
[
0.17865685466340459,
0.19849989337468898,
0.5556485288159136
],
[
2.6691450846592217,
2.9656013798330743,
2.020535972630711
]
] | [
[
3.181666621983384,
0,
-1.0248969842766875
],
[
-0.3338646826607573,
3.164101273207763,
-1.0248969842766875
],
[
0,
0,
4.62597847
]
] | [
8,
8
] | [
1,
1,
1
] | 0.001718 | 1.6301 | 0.001718 | 12 | 12 | [
"O"
] |
mp-1185423 | mp-1185423 | LiZrPd2 | # generated using pymatgen
data_LiZrPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55864671
_cell_length_b 4.55864671
_cell_length_c 4.55864671
_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_LiZrPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44690000
_cell_length_b 6.44690000
_cell_length_c 6.44690000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.631935905158902,
1.8610597261862147,
4.55864671
],
[
0,
0,
0
],
[
3.9479038577383525,
2.791589589279321,
6.837970064999999
],
[
1.3159679525794508,
0.9305298630931069,
2.279323355
]
] | [
[
3.947903857738353,
0,
2.2793233549999994
],
[
1.3159679525794503,
3.7221194523724277,
2.2793233549999994
],
[
0,
0,
4.55864671
]
] | [
3,
40,
46,
46
] | [
1,
1,
1
] | -0.579563 | 0 | 0.013863 | 225 | 225 | [
"Li",
"Pd",
"Zr"
] |
mp-1174811 | mp-1174811 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60585732
_cell_length_b 7.60585732
_cell_length_c 5.19181844
_cell_angle_alpha 82.61099869
_cell_angle_beta 82.61099869
_cell_angle_gamma 140.02110552
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20008000
_cell_length_b 14.29529399
_cell_length_c 5.19181844
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.09892723
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.145458831040969,
4.117428279847466,
3.430504979682098
],
[
3.0987967357161152,
1.374421086931092,
3.895629515041302
],
[
3.7963804090085307,
3.202591842372688,
6.122305535855664
],
[
2.747577198548863,
0.45397338843722224,
6.60394055867831
],
[
... | [
[
5.148704895112834,
0,
0.6676950029505789
],
[
1.7421604026153386,
4.565712790148163,
1.777632082276752
],
[
0,
0,
7.60585732
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.045926 | 0.9897 | 0.044614 | 5 | 5 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-1182809 | mp-1182809 | Cs | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34882200
_cell_length_b 9.09334900
_cell_length_c 9.42869000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_... | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34882200
_cell_length_b 9.09334900
_cell_length_c 9.42869000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_... | [
[
4.043901989592,
3.7178702987439998,
7.071517500000001
],
[
1.3049200104079997,
5.375478701256,
2.3571725000000003
],
[
4.043901989592,
0.828804201256,
2.3571725000000003
],
[
1.3049200104079994,
8.264544798744,
7.071517500000001
]
] | [
[
5.348822,
0,
3.275208870754472e-16
],
[
-5.568070373189893e-16,
9.093349,
5.568070373189893e-16
],
[
0,
0,
9.42869
]
] | [
55,
55,
55,
55
] | [
1,
1,
1
] | 0.040222 | 0 | 0.040222 | 57 | 57 | [
"Cs"
] |
mp-4962 | mp-4962 | CoSbS | # generated using pymatgen
data_CoSbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64425900
_cell_length_b 4.85481000
_cell_length_c 5.84145600
_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_CoSbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64425900
_cell_length_b 4.85481000
_cell_length_c 5.84145600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
-8.418517288224037e-17,
1.3748482083299998,
5.8363096772639995
],
[
1.8221294999999997,
3.4799617916699996,
2.9155816772640004
],
[
-1.0408065428711164e-17,
0.16997660772,
2.172974900352
],
[
1.8221294999999997,
4.68483339228,
5.0937029003520005
],
[... | [
[
3.644259,
0,
2.231465059806967e-16
],
[
-2.9727137634842804e-16,
4.85481,
2.9727137634842804e-16
],
[
0,
0,
5.841456
]
] | [
27,
27,
51,
51,
16,
16
] | [
1,
1,
1
] | -0.588305 | 0 | 0.010192 | 31 | 31 | [
"Co",
"Sb",
"S"
] |
mp-1112931 | mp-1112931 | Cs2YAgI6 | # generated using pymatgen
data_Cs2YAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62363247
_cell_length_b 8.62363247
_cell_length_c 8.62363247
_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_Cs2YAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19565800
_cell_length_b 12.19565800
_cell_length_c 12.19565800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.489428263973448,
1.7602916067330807,
4.311816235000003
],
[
7.468284791920344,
5.280874820199239,
12.935448705
],
[
4.978856527946896,
3.5205832134661605,
8.62363247
],
[
0,
0,
0
],
[
3.7393104490361795,
5.273566089448084,
6.47667568300... | [
[
7.468284791920346,
0,
4.311816235000001
],
[
2.4894282639734464,
7.041166426932319,
4.311816235000002
],
[
0,
0,
8.623632469999999
]
] | [
55,
55,
39,
47,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.463886 | 2.5277 | 0.020862 | 225 | 225 | [
"Ag",
"Cs",
"I",
"Y"
] |
mp-8093 | mp-8093 | Ba2Cd | # generated using pymatgen
data_Ba2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24671435
_cell_length_b 8.24671435
_cell_length_c 8.24671435
_cell_angle_alpha 149.66135411
_cell_angle_beta 149.66135411
_cell_angle_gamma 43.43872621
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31587600
_cell_length_b 4.31587600
_cell_length_c 15.32252000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.441823727161217,
2.628421796975856,
0.7597460678273898
],
[
1.4174857940431531,
1.5258065176957254,
5.228276535638479
],
[
0,
0,
0
]
] | [
[
4.1654967933979306,
0,
-1.1293458733255013
],
[
-0.30618727219356107,
4.154228314671582,
-1.1293458732086297
],
[
0,
0,
8.24671435
]
] | [
56,
56,
48
] | [
1,
1,
1
] | -0.23779 | 0 | 0 | 139 | 139 | [
"Ba",
"Cd"
] |
mp-1113352 | mp-1113352 | CsRb2TmCl6 | # generated using pymatgen
data_CsRb2TmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29116925
_cell_length_b 8.29116925
_cell_length_c 8.29116925
_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_CsRb2TmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.72548400
_cell_length_b 11.72548400
_cell_length_c 11.72548400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.786908798384246,
3.384855672259049,
8.291169250000001
],
[
2.393454399192123,
1.692427836129524,
4.145584625000002
],
[
7.180363197576369,
5.077283508388572,
12.436753874999999
],
[
0,
0,
0
],
[
3.4556455270095956,
5.267546245726253,
5.... | [
[
7.18036319757637,
0,
4.145584625000001
],
[
2.3934543991921213,
6.769711344518096,
4.1455846250000015
],
[
0,
0,
8.291169249999998
]
] | [
55,
37,
37,
69,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.430871 | 4.4458 | 0.079072 | 225 | 225 | [
"Cl",
"Cs",
"Rb",
"Tm"
] |
mp-1211717 | mp-1211717 | K2RbTmV2O8 | # generated using pymatgen
data_K2RbTmV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97245546
_cell_length_b 5.97245546
_cell_length_c 7.81178000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999406
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2RbTmV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97245546
_cell_length_b 5.97245546
_cell_length_c 7.81178000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.9862279981126836,
1.7240993321787121,
2.3239264322000013
],
[
1.0372274892228448e-15,
3.4481986643574243,
5.4878535678
],
[
0,
0,
0
],
[
0,
0,
3.90589
],
[
2.9862279981126836,
1.7240993321787121,
5.827533197540001
],
[
1.0372274... | [
[
5.972455996225368,
0,
1.6918590880552869e-15
],
[
-2.9862279981126836,
5.172297996536136,
3.6570742310695663e-16
],
[
0,
0,
7.81178
]
] | [
19,
19,
37,
69,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.748583 | 3.4117 | 0 | 164 | 164 | [
"K",
"O",
"Rb",
"Tm",
"V"
] |
mp-30454 | mp-30454 | ErBiPt | # generated using pymatgen
data_ErBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74703551
_cell_length_b 4.74703551
_cell_length_c 4.74703551
_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_ErBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71332200
_cell_length_b 6.71332200
_cell_length_c 6.71332200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7407022295512125,
1.9379691317287517,
4.747035510000001
],
[
0,
0,
0
],
[
4.111053344326819,
2.9069536975931283,
7.120553265000002
]
] | [
[
4.111053344326819,
0,
2.3735177550000004
],
[
1.3703511147756064,
3.8759382634575044,
2.3735177550000004
],
[
0,
0,
4.74703551
]
] | [
68,
83,
78
] | [
1,
1,
1
] | -1.024905 | 0 | 0 | 216 | 216 | [
"Er",
"Bi",
"Pt"
] |
mp-22376 | mp-22376 | PrNiSn | # generated using pymatgen
data_PrNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46801414
_cell_length_b 7.46801414
_cell_length_c 4.07440400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000123
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46801414
_cell_length_b 7.46801414
_cell_length_c 4.07440400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.308818368101993e-32,
1.8274575271379372e-17,
4.39586729117164
],
[
4.074404000000002,
3.806932698635475,
5.270080576139699
],
[
4.074404000000001,
2.6605571822659377,
1.5360734815298251
],
[
2.037202000000001,
2.1558299603004714,
3.734007116280388
],... | [
[
4.074404,
0,
2.4948529085165867e-16
],
[
2.4761229318645934e-15,
6.467489880901413,
-3.734006931158837
],
[
0,
0,
7.46801414
]
] | [
59,
59,
59,
28,
28,
28,
50,
50,
50
] | [
1,
1,
1
] | -0.603637 | 0 | 0.005939 | 189 | 189 | [
"Ni",
"Pr",
"Sn"
] |
mp-1025268 | mp-1025268 | Pu2W2C3 | # generated using pymatgen
data_Pu2W2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21271261
_cell_length_b 6.21271261
_cell_length_c 5.69786510
_cell_angle_alpha 67.49926142
_cell_angle_beta 67.49926142
_cell_angle_gamma 30.65489598
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pu2W2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.98346399
_cell_length_b 3.28447600
_cell_length_c 5.69786510
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.37887580
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.135081703542845,
0.9985208791444287,
4.141364020272421
],
[
1.4349154967492763,
4.2315551171913395,
-0.9774001282457063
],
[
0.2997884060098137,
1.709126074690572,
1.093782865558275
],
[
2.2702087942823086,
3.520949921645195,
2.0701810264684393
],
... | [
[
3.1676501344894943,
0,
-0.8682022863200374
],
[
-0.5976529341973723,
5.230075996335768,
-2.1805464316532457
],
[
0,
0,
6.212712609999999
]
] | [
94,
94,
74,
74,
6,
6,
6
] | [
1,
1,
1
] | -0.138248 | 0 | 0.021208 | 12 | 12 | [
"C",
"Pu",
"W"
] |
mp-1227357 | mp-1227357 | Be3Cu | # generated using pymatgen
data_Be3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21262244
_cell_length_b 7.21262244
_cell_length_c 7.21262307
_cell_angle_alpha 33.60308431
_cell_angle_beta 33.60308431
_cell_angle_gamma 33.60308313
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Be3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16972616
_cell_length_b 4.16972616
_cell_length_c 20.39699682
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3610737918303077,
0.22455192039151675,
6.605752778630198
],
[
1.2671443504105862,
1.998050193898415,
3.0160469612832412
],
[
3.2673765000184574,
2.001182848042687,
7.207969449825985
],
[
0.36053509364448194,
0.22081833713216875,
2.413626595822274
],
... | [
[
3.991727694818193,
0,
1.2052915099466543
],
[
1.8138969109769143,
3.555793580331537,
1.2052915099466543
],
[
0,
0,
7.21262307
]
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
29,
29,
29
] | [
1,
1,
1
] | -0.104868 | 0 | 0.000413 | 160 | 160 | [
"Be",
"Cu"
] |
mp-862553 | mp-862553 | Sc2BeRu | # generated using pymatgen
data_Sc2BeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52670952
_cell_length_b 4.52670952
_cell_length_c 4.52670952
_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_Sc2BeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40173400
_cell_length_b 6.40173400
_cell_length_c 6.40173400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3067484799576206,
0.9240107114832466,
2.263354759999999
],
[
3.920245439872862,
2.77203213444974,
6.790064279999999
],
[
0,
0,
0
],
[
2.613496959915242,
1.8480214229664929,
4.526709519999999
]
] | [
[
3.920245439872862,
0,
2.2633547600000004
],
[
1.3067484799576206,
3.6960428459329866,
2.26335476
],
[
0,
0,
4.526709519999999
]
] | [
21,
21,
4,
44
] | [
1,
1,
1
] | -0.339953 | 0 | 0.039437 | 225 | 225 | [
"Sc",
"Be",
"Ru"
] |
mp-1173475 | mp-1173475 | Nb2SiTe4 | # generated using pymatgen
data_Nb2SiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05420099
_cell_length_b 6.39387081
_cell_length_c 7.87333192
_cell_angle_alpha 97.14535759
_cell_angle_beta 104.57194105
_cell_angle_gamma 89.97959760
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb2SiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39387081
_cell_length_b 7.87333192
_cell_length_c 8.05420099
_cell_angle_alpha 104.57194105
_cell_angle_beta 89.97959760
_cell_angle_gamma 97.14535759
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.733236138050602,
0.0013300254584635543,
7.361948490199189
],
[
1.6392691455415143,
7.555632806720902,
6.7025240371031245
],
[
4.837189720584407,
7.556033325751007,
5.316520226277173
],
[
2.535315563007709,
0.0009295064283580585,
0.6937513110251402
],... | [
[
6.393870404630463,
0,
0.0022767873683833166
],
[
0.9786348789616534,
7.556962832179364,
1.9808942549339295
],
[
0,
0,
8.05420099
]
] | [
41,
41,
41,
41,
14,
14,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.725848 | 0.3216 | 0.011956 | 2 | 2 | [
"Nb",
"Si",
"Te"
] |
mp-1080834 | mp-1080834 | Na5As4 | # generated using pymatgen
data_Na5As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74821362
_cell_length_b 5.74821362
_cell_length_c 9.67782653
_cell_angle_alpha 72.01458308
_cell_angle_beta 72.01458308
_cell_angle_gamma 47.80989115
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na5As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.51025200
_cell_length_b 4.65858800
_cell_length_c 9.67782653
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.73968180
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8198303249753655,
0.9548085383306355,
6.328334126616254
],
[
5.688268967829463,
4.179647279451776,
6.061526226478074
],
[
4.7142768500854215,
3.362981274898577,
9.960017833798952
],
[
1.7938224427194056,
1.7714745428838337,
2.4298425192953768
],
[
... | [
[
4.519666226154606,
0,
1.1291852651014846
],
[
1.9884330666502212,
5.13445581778241,
1.6508958827999607
],
[
0,
0,
9.609779205192883
]
] | [
11,
11,
11,
11,
11,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.390719 | 0 | 0.002089 | 12 | 12 | [
"As",
"Na"
] |
mp-1218771 | mp-1218771 | Sr2NdCu2RuO9 | # generated using pymatgen
data_Sr2NdCu2RuO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56480928
_cell_length_b 5.56480928
_cell_length_c 6.81819500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999148
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr2NdCu2RuO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56480928
_cell_length_b 5.56480928
_cell_length_c 6.81819500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-1.0684186871049984e-15,
3.2128439978804906,
1.1855682011850017
],
[
2.782404998317379,
1.6064219989402455,
5.632626798815001
],
[
0,
0,
3.4090975
],
[
-1.0684186871049984e-15,
3.2128439978804906,
4.492631413010001
],
[
2.782404998317379,
1.6... | [
[
5.564809996634759,
0,
1.5763823746977276e-15
],
[
-2.782404998317382,
4.819265996820737,
3.407462936308744e-16
],
[
0,
0,
6.818195
]
] | [
38,
38,
60,
29,
29,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.116822 | 0 | 0.06135 | 164 | 164 | [
"Cu",
"Nd",
"O",
"Ru",
"Sr"
] |
mp-755096 | mp-755096 | Li2TiNiO4 | # generated using pymatgen
data_Li2TiNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97538817
_cell_length_b 9.83342416
_cell_length_c 5.12938546
_cell_angle_alpha 79.23012100
_cell_angle_beta 89.99977351
_cell_angle_gamma 90.00061371
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2TiNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10284508
_cell_length_b 2.97538817
_cell_length_c 5.12938546
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.81731738
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.00001527160307705308,
2.5195172661744083,
4.437461055451625
],
[
0,
0,
0
],
[
1.4877017207161962,
1.2597586330872041,
2.218746462804183
],
[
1.4877169923192732,
3.779275899261612,
6.65620751825581
],
[
0.000022907404615579624,
3.77927589926... | [
[
2.975388169829315,
0,
0.00003187015674280484
],
[
0.000030543206154106144,
5.039034532348817,
-0.958502049096749
],
[
0,
0,
9.83342416
]
] | [
3,
3,
3,
3,
22,
22,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.506218 | 1.6489 | 0.034769 | 10 | 10 | [
"Li",
"Ni",
"O",
"Ti"
] |
mp-569393 | mp-569393 | GdTlSe2 | # generated using pymatgen
data_GdTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15566107
_cell_length_b 8.15566107
_cell_length_c 8.15566084
_cell_angle_alpha 30.15560920
_cell_angle_beta 30.15560920
_cell_angle_gamma 30.15560858
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24307201
_cell_length_b 4.24307201
_cell_length_c 23.33714369
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.9984092830725495,
1.8149430176269092,
5.181582574676801
],
[
0,
0,
0
],
[
4.586756632594572,
2.7763727823544118,
7.441486718413941
],
[
1.4100619335505282,
0.8535132528994068,
2.9216784309396595
]
] | [
[
4.096997849959991,
0,
1.103752154676801
],
[
1.899820716185109,
3.629886035253819,
1.103752154676801
],
[
0,
0,
8.15566084
]
] | [
64,
81,
34,
34
] | [
1,
1,
1
] | -1.633996 | 0.831 | 0 | 166 | 166 | [
"Gd",
"Se",
"Tl"
] |
mp-865874 | mp-865874 | Li2AgHg | # generated using pymatgen
data_Li2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59746263
_cell_length_b 4.59746263
_cell_length_c 4.59746263
_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_Li2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50179400
_cell_length_b 6.50179400
_cell_length_c 6.50179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3271731435098726,
0.9384531295844988,
2.298731314999999
],
[
3.981519430529617,
2.815359388753494,
6.896193944999999
],
[
2.654346287019745,
1.8769062591689958,
4.597462629999999
],
[
0,
0,
0
]
] | [
[
3.9815194305296173,
0,
2.2987313149999995
],
[
1.3271731435098717,
3.7538125183379916,
2.2987313149999995
],
[
0,
0,
4.59746263
]
] | [
3,
3,
47,
80
] | [
1,
1,
1
] | -0.300053 | 0 | 0 | 225 | 225 | [
"Li",
"Ag",
"Hg"
] |
mp-1018668 | mp-1018668 | CeTlCd | # generated using pymatgen
data_CeTlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08936802
_cell_length_b 5.08936802
_cell_length_c 7.02578700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000026
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeTlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08936802
_cell_length_b 5.08936802
_cell_length_c 7.02578700
_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,
3.5128935
],
[
0,
0,
0
],
[
2.5446839999996507,
1.4691740001006046,
1.7564467500000012
],
[
-2.6235931945466737e-16,
2.9383480002012097,
5.269340250000001
],
[
2.5446839999996507,
1.4691740001006046,
5.269340250000001
],
[
-... | [
[
5.0893679999993005,
0,
1.4417006184220469e-15
],
[
-2.5446839999996507,
4.407522000301814,
3.1163391276879517e-16
],
[
0,
0,
7.025787
]
] | [
58,
58,
81,
81,
48,
48
] | [
1,
1,
1
] | -0.222813 | 0 | 0.029532 | 194 | 194 | [
"Cd",
"Ce",
"Tl"
] |
mp-755989 | mp-755989 | V4CoNiO12 | # generated using pymatgen
data_V4CoNiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87399329
_cell_length_b 6.79818103
_cell_length_c 6.79765891
_cell_angle_alpha 95.84310929
_cell_angle_beta 74.68344176
_cell_angle_gamma 105.31524433
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_V4CoNiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09121313
_cell_length_b 9.11121735
_cell_length_c 5.87399329
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.84710890
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.298545350190686,
4.013849429931119,
6.990401412464149
],
[
4.568700017435273,
1.3512925276927321,
3.9332915623023053
],
[
2.7763471578182837,
5.20367301376996,
5.107711103829479
],
[
2.032926725566443,
2.541312681280208,
2.046836281528022
],
[
... | [
[
5.665391207544224,
0,
1.5514959350399935
],
[
1.6722119238110233,
6.552324954506025,
0.6920344132514177
],
[
0,
0,
6.79818103
]
] | [
23,
23,
23,
23,
27,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.11357 | 2.1374 | 0.00022 | 5 | 5 | [
"Co",
"Ni",
"O",
"V"
] |
mp-14152 | mp-14152 | SmNbO4 | # generated using pymatgen
data_SmNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74908716
_cell_length_b 6.74908716
_cell_length_c 5.21643713
_cell_angle_alpha 68.81588520
_cell_angle_beta 68.81588520
_cell_angle_gamma 114.54383988
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29782400
_cell_length_b 11.35528400
_cell_length_c 5.21643713
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.94281602
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5933001701526495,
1.8219874124570312,
3.082597379451066
],
[
1.1088572934473324,
3.075420095135161,
-0.27909826003485744
],
[
-0.34811927703553747,
4.365186644112118,
3.179163898086208
],
[
4.050276740635519,
0.532220863480074,
-0.37566477866999975
]... | [
[
4.86393130724834,
0,
-1.8850433866657017
],
[
-1.1617738436483582,
4.897407507592192,
-2.0605446539180896
],
[
0,
0,
6.74908716
]
] | [
62,
62,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.537961 | 3.6614 | 0 | 15 | 15 | [
"Nb",
"O",
"Sm"
] |
mp-1189727 | mp-1189727 | La(CoB)4 | # generated using pymatgen
data_La(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14001800
_cell_length_b 7.14001800
_cell_length_c 3.79223600
_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_La(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14001800
_cell_length_b 7.14001800
_cell_length_c 3.79223600
_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
],
[
1.8961179999999997,
3.570009,
3.5700090000000007
],
[
3.3930007706280003,
2.750570554194,
1.0218865161780002
],
[
3.393000770628,
4.389447445806,
6.118131483822
],
[
1.4968827706279997,
2.5481224838219996,
6.320579554194
],... | [
[
3.792236,
0,
2.322074839505681e-16
],
[
-4.3720000947772437e-16,
7.140018,
4.3720000947772437e-16
],
[
0,
0,
7.140018
]
] | [
57,
57,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.445087 | 0 | 0 | 86 | 86 | [
"B",
"Co",
"La"
] |
mp-1113364 | mp-1113364 | Cs2CuBiI6 | # generated using pymatgen
data_Cs2CuBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46465507
_cell_length_b 8.46465507
_cell_length_c 8.46465507
_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_Cs2CuBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.97083000
_cell_length_b 11.97083000
_cell_length_c 11.97083000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4435354416309147,
1.7278404808468857,
4.232327535000001
],
[
7.330606324892744,
5.183521442540658,
12.696982604999999
],
[
4.887070883261829,
3.4556809616937727,
8.464655070000001
],
[
0,
0,
0
],
[
3.7149704638329597,
5.113281271313269,
... | [
[
7.330606324892746,
0,
4.232327534999999
],
[
2.443535441630914,
6.911361923387543,
4.232327534999999
],
[
0,
0,
8.46465507
]
] | [
55,
55,
29,
83,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.034583 | 0.8132 | 0.061904 | 225 | 225 | [
"Bi",
"Cs",
"Cu",
"I"
] |
mp-861658 | mp-861658 | LiMnPt2 | # generated using pymatgen
data_LiMnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30276173
_cell_length_b 4.30276173
_cell_length_c 4.30276173
_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_LiMnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08502399
_cell_length_b 6.08502399
_cell_length_c 6.08502399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.48420064307432,
1.756595120545834,
4.302761730000001
],
[
0,
0,
0
],
[
3.72630096461148,
2.63489268081875,
6.454142595
],
[
1.2421003215371602,
0.8782975602729174,
2.151380865000001
]
] | [
[
3.7263009646114797,
0,
2.1513808650000006
],
[
1.2421003215371598,
3.5131902410916664,
2.151380865
],
[
0,
0,
4.302761729999999
]
] | [
3,
25,
78,
78
] | [
1,
1,
1
] | -0.480295 | 0 | 0 | 225 | 225 | [
"Li",
"Mn",
"Pt"
] |
mp-1518017 | mp-1518017 | Eu2HfWO6 | # generated using pymatgen
data_Eu2HfWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84070350
_cell_length_b 5.84070350
_cell_length_c 5.84070350
_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_Eu2HfWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26000210
_cell_length_b 8.26000210
_cell_length_c 8.26000210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.058197606972683,
3.576685828471952,
8.76105525
],
[
1.6860658689908945,
1.1922286094906507,
2.9203517500000005
],
[
0,
0,
0
],
[
3.3721317379817877,
2.3844572189813023,
5.840703500000001
],
[
2.527481360498219,
3.5789732382821198,
4.377... | [
[
5.058197606972683,
0,
2.92035175
],
[
1.6860658689908945,
4.768914437962601,
2.92035175
],
[
0,
0,
5.840703499999999
]
] | [
63,
63,
72,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.073528 | 0 | 0.06032 | 225 | 225 | [
"Eu",
"Hf",
"O",
"W"
] |
mp-1207908 | mp-1207908 | V4CuO11 | # generated using pymatgen
data_V4CuO11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60292500
_cell_length_b 7.37867368
_cell_length_c 7.80042615
_cell_angle_alpha 105.23407505
_cell_angle_beta 103.35266578
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_V4CuO11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.17911449
_cell_length_b 3.60292500
_cell_length_c 7.37867368
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.66805619
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.7967515341554203,
6.1294289830859645,
3.9822731939339486
],
[
1.3894046039931303,
3.878375154398258,
5.853557903177363
],
[
0.6257897247665559,
3.798534779561056,
2.6364502825695477
],
[
2.0503109084832745,
6.14666450091432,
0.8375206539610232
],
[... | [
[
3.505527239480654,
0,
-0.8320741126150647
],
[
-0.4602049370181002,
7.104500341448786,
-1.9388428482533029
],
[
0,
0,
7.800425918807328
]
] | [
23,
23,
23,
23,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.090231 | 0.3697 | 0.034206 | 8 | 8 | [
"Cu",
"O",
"V"
] |
mp-19376 | mp-19376 | TiMnO3 | # generated using pymatgen
data_TiMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25527659
_cell_length_b 7.65636879
_cell_length_c 5.55879948
_cell_angle_alpha 85.39878893
_cell_angle_beta 90.00050566
_cell_angle_gamma 90.00010159
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25334573
_cell_length_b 5.25334573
_cell_length_c 13.99563188
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.253342171413913,
0.054732856959013365,
0.047998571160835196
],
[
2.625737544259356,
2.8258787926079316,
4.098572207928381
],
[
0.0019807624334500073,
0.05473839784349893,
3.8762003795403017
],
[
2.6294845566128244,
2.825862169954472,
0.2703711557664759... | [
[
5.255276589991739,
0,
-0.000009318025747842158
],
[
-0.00004826814224674052,
5.540884486638232,
0.4459268575116721
],
[
0,
0,
7.65636879
]
] | [
22,
22,
22,
22,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.918285 | 1.8012 | 0.036319 | 161 | 161 | [
"Ti",
"Mn",
"O"
] |
mp-10091 | mp-10091 | KV(CuSe2)2 | # generated using pymatgen
data_KV(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80277711
_cell_length_b 9.80277711
_cell_length_c 7.70886500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.74359664
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_KV(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61032600
_cell_length_b 18.78568600
_cell_length_c 7.70886500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.9141076536803783,
5.7816487500000004,
3.354706602112856
],
[
4.300435594628213,
1.9272162500000005,
4.890752475198036
],
[
3.451239669195763,
5.781648750000001,
6.656863862478061
],
[
4.611189406208166,
1.92721625,
0.7380770117258013
],
[
3.947... | [
[
5.375712484300401,
0,
-1.6054510609473716
],
[
1.2396800409799483e-15,
7.708865,
4.72031842365453e-16
],
[
0,
0,
9.80277711
]
] | [
19,
19,
23,
23,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.931799 | 0.9137 | 0.000778 | 40 | 40 | [
"Cu",
"K",
"Se",
"V"
] |
mp-11469 | mp-11469 | PrHg | # generated using pymatgen
data_PrHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87015600
_cell_length_b 3.87015600
_cell_length_c 3.87015600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | # generated using pymatgen
data_PrHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87015600
_cell_length_b 3.87015600
_cell_length_c 3.87015600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | [
[
1.9350779999999999,
1.935078,
1.9350780000000003
],
[
0,
0,
0
]
] | [
[
3.870156,
0,
2.369787078800462e-16
],
[
-2.369787078800462e-16,
3.870156,
2.369787078800462e-16
],
[
0,
0,
3.870156
]
] | [
59,
80
] | [
1,
1,
1
] | -0.474323 | 0 | 0 | 221 | 221 | [
"Pr",
"Hg"
] |
mp-754118 | mp-754118 | Sr(AsO3)2 | # generated using pymatgen
data_Sr(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94714950
_cell_length_b 4.94714950
_cell_length_c 5.52334200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999333
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94714950
_cell_length_b 4.94714950
_cell_length_c 5.52334200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.4735749993784184,
1.42811899978026,
2.7616710000000007
],
[
1.4452457749537579e-15,
2.8562379995605203,
2.761671
],
[
3.419680333015673,
2.645654712447922,
1.7038515868440018
],
[
4.001044665119582,
1.6387022868928582,
3.81... | [
[
4.947149998756836,
0,
1.4014135375228004e-15
],
[
-2.4735749993784166,
4.28435699934078,
3.029255400039215e-16
],
[
0,
0,
5.523342
]
] | [
38,
33,
33,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.232707 | 3.284 | 0.000351 | 162 | 162 | [
"As",
"O",
"Sr"
] |
mp-1187322 | mp-1187322 | Tb3Y | # generated using pymatgen
data_Tb3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17542419
_cell_length_b 6.17542419
_cell_length_c 6.17542419
_cell_angle_alpha 131.77123026
_cell_angle_beta 131.77123026
_cell_angle_gamma 70.59058467
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04605800
_cell_length_b 5.04605800
_cell_length_c 10.08057801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
3.2235659544579565,
1.1280745195530995,
1.0260965210352797
],
[
0.45930435264399944,
3.3842235586592984,
1.0260965207774566
],
[
1.8414351535509779,
2.256149039106199,
-2.061615574093632
],
[
0,
0,
0
]
] | [
[
4.605696755364935,
0,
-2.061615573835809
],
[
-0.9228264482629791,
4.512298078212398,
-2.0616155743514546
],
[
0,
0,
6.17542419
]
] | [
65,
65,
65,
39
] | [
1,
1,
1
] | 0.021966 | 0 | 0.021966 | 139 | 139 | [
"Tb",
"Y"
] |
mp-975639 | mp-975639 | Pr3Er | # generated using pymatgen
data_Pr3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17923100
_cell_length_b 5.17923100
_cell_length_c 5.17923100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_Pr3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17923100
_cell_length_b 5.17923100
_cell_length_c 5.17923100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
-1.5856821665486862e-16,
2.5896155,
2.5896155
],
[
2.5896155,
0,
2.5896155
],
[
2.5896155,
2.5896155,
3.1713643330973723e-16
],
[
0,
0,
0
]
] | [
[
5.179231,
0,
3.1713643330973723e-16
],
[
-3.1713643330973723e-16,
5.179231,
3.1713643330973723e-16
],
[
0,
0,
5.179231
]
] | [
59,
59,
59,
68
] | [
1,
1,
1
] | 0.008081 | 0 | 0.008081 | 221 | 221 | [
"Pr",
"Er"
] |
mp-8793 | mp-8793 | Nd5(FeB3)2 | # generated using pymatgen
data_Nd5(FeB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73069666
_cell_length_b 8.73069666
_cell_length_c 8.73069690
_cell_angle_alpha 36.62507052
_cell_angle_beta 36.62507052
_cell_angle_gamma 36.62506590
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd5(FeB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48637237
_cell_length_b 5.48637237
_cell_length_c 24.40747305
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.3875937657679565,
2.7183980651506716,
4.20426693239424
],
[
3.139935843199961,
1.9453933013231093,
7.974068844299893
],
[
5.6383153928868035,
3.493300992064389,
9.1559049285965
],
[
1.889214216081114,
1.1704903744093906,
3.022430848097633
],
[
... | [
[
5.208524974147217,
0,
1.723819438347066
],
[
2.3190046348207005,
4.663791366473781,
1.723819438347066
],
[
0,
0,
8.7306969
]
] | [
60,
60,
60,
60,
60,
26,
26,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.38599 | 0 | 0 | 166 | 166 | [
"B",
"Fe",
"Nd"
] |
mp-6509 | mp-6509 | Sr3GaO4F | # generated using pymatgen
data_Sr3GaO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51718737
_cell_length_b 7.51718737
_cell_length_c 7.51718737
_cell_angle_alpha 125.79058888
_cell_angle_beta 125.79058888
_cell_angle_gamma 80.23259449
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr3GaO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84993200
_cell_length_b 6.84993200
_cell_length_c 11.49736000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.010538510567054,
3.9276407994637816,
-4.681424251934062
],
[
0.6979353586167127,
4.899396970317911,
3.8808595787547517
],
[
3.802310026979242,
0.9852909530779355,
4.911610296946991
],
[
0.489706875028901,
1.9570471239320628,
5.956706757635804
],
[
... | [
[
6.097640882665508,
0,
-3.120952431817918
],
[
-1.5973954970695536,
5.884687923395847,
-3.1209524324803395
],
[
0,
0,
7.51718737
]
] | [
38,
38,
38,
38,
38,
38,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -3.113827 | 3.9042 | 0 | 140 | 140 | [
"F",
"Ga",
"O",
"Sr"
] |
mp-759386 | mp-759386 | Ce2Th2O7 | # generated using pymatgen
data_Ce2Th2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95086400
_cell_length_b 3.95086400
_cell_length_c 11.19501700
_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_Ce2Th2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95086400
_cell_length_b 3.95086400
_cell_length_c 11.19501700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.975432,
0,
9.711363787024
],
[
-1.2096032378666272e-16,
1.975432,
1.4836532129760003
],
[
1.975432,
0,
4.1848764748719995
],
[
-1.2096032378666272e-16,
1.975432,
7.010140525128
],
[
1.9754319999999999,
1.975432,
2.4192064757332544e-16
... | [
[
3.950864,
0,
2.4192064757332544e-16
],
[
-2.4192064757332544e-16,
3.950864,
2.4192064757332544e-16
],
[
0,
0,
11.195017
]
] | [
58,
58,
90,
90,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.05187 | 0 | 0.079691 | 115 | 115 | [
"Ce",
"O",
"Th"
] |
mp-1095643 | mp-1095643 | NbCr2 | # generated using pymatgen
data_NbCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89504224
_cell_length_b 4.89504224
_cell_length_c 8.10529900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000322
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89504224
_cell_length_b 4.89504224
_cell_length_c 8.10529900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4475210008784534,
1.413077000404245,
4.544665465197001
],
[
-2.425929050202726e-15,
2.8261540008084904,
3.560633534803001
],
[
-2.425929050202726e-15,
2.8261540008084904,
0.4920159651969994
],
[
2.4475210008784534,
1.413077000404245,
7.613283034803002
... | [
[
4.8950420017569085,
0,
1.3866525433287198e-15
],
[
-2.4475210008784583,
4.239231001212736,
2.9973489054535453e-16
],
[
0,
0,
8.105299
]
] | [
41,
41,
41,
41,
24,
24,
24,
24,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.010212 | 0 | 0.019255 | 194 | 194 | [
"Cr",
"Nb"
] |
mp-20176 | mp-20176 | DyPb3 | # generated using pymatgen
data_DyPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89789200
_cell_length_b 4.89789200
_cell_length_c 4.89789200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89789200
_cell_length_b 4.89789200
_cell_length_c 4.89789200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
0,
0,
0
],
[
-1.4995469400923569e-16,
2.448946,
2.448946
],
[
2.448946,
2.448946,
2.9990938801847137e-16
],
[
2.448946,
0,
2.448946
]
] | [
[
4.897892,
0,
2.9990938801847137e-16
],
[
-2.9990938801847137e-16,
4.897892,
2.9990938801847137e-16
],
[
0,
0,
4.897892
]
] | [
66,
82,
82,
82
] | [
1,
1,
1
] | -0.278118 | 0 | 0 | 221 | 221 | [
"Dy",
"Pb"
] |
mp-1091362 | mp-1091362 | Li(NdSi)2 | # generated using pymatgen
data_Li(NdSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45844900
_cell_length_b 7.45844900
_cell_length_c 4.26325900
_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_Li(NdSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45844900
_cell_length_b 7.45844900
_cell_length_c 4.26325900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.263259,
3.7292245,
3.7292245000000004
],
[
0,
0,
0
],
[
2.1316294999999994,
5.080710375698,
1.3514858756980004
],
[
2.1316294999999994,
2.3777386243020007,
6.106963124302001
],
[
2.1316295,
1.351485875698,
2.3777386243020007
],
[
... | [
[
4.263259,
0,
2.6104932441430726e-16
],
[
-4.566982847226889e-16,
7.458449,
4.566982847226889e-16
],
[
0,
0,
7.458449
]
] | [
3,
3,
60,
60,
60,
60,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.567157 | 0 | 0.01424 | 127 | 127 | [
"Li",
"Nd",
"Si"
] |
mp-11822 | mp-11822 | Ca3GeN | # generated using pymatgen
data_Ca3GeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82387600
_cell_length_b 4.82387600
_cell_length_c 4.82387600
_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_Ca3GeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82387600
_cell_length_b 4.82387600
_cell_length_c 4.82387600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.411938,
0,
2.411938
],
[
-1.4768860757209345e-16,
2.411938,
2.411938
],
[
2.411938,
2.411938,
2.953772151441869e-16
],
[
0,
0,
0
],
[
2.411938,
2.411938,
2.4119380000000006
]
] | [
[
4.823876,
0,
2.953772151441869e-16
],
[
-2.953772151441869e-16,
4.823876,
2.953772151441869e-16
],
[
0,
0,
4.823876
]
] | [
20,
20,
20,
32,
7
] | [
1,
1,
1
] | -0.807225 | 0 | 0 | 221 | 221 | [
"Ca",
"Ge",
"N"
] |
mp-867803 | mp-867803 | LiCa2Cd | # generated using pymatgen
data_LiCa2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48810180
_cell_length_b 5.48810180
_cell_length_c 5.48810180
_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_LiCa2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76134800
_cell_length_b 7.76134800
_cell_length_c 7.76134800
_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
],
[
1.5842785257850351,
1.1202540888708261,
2.7440509000000013
],
[
4.752835577355104,
3.3607622666124737,
8.232152699999999
],
[
3.1685570515700694,
2.2405081777416496,
5.488101799999999
]
] | [
[
4.752835577355105,
0,
2.7440508999999995
],
[
1.5842785257850336,
4.481016355483298,
2.7440509
],
[
0,
0,
5.488101799999999
]
] | [
3,
20,
20,
48
] | [
1,
1,
1
] | -0.197186 | 0 | 0 | 225 | 225 | [
"Li",
"Ca",
"Cd"
] |
mp-1227665 | mp-1227665 | BaSrGa4 | # generated using pymatgen
data_BaSrGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41022845
_cell_length_b 4.41022845
_cell_length_c 9.92244500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000670
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSrGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41022845
_cell_length_b 4.41022845
_cell_length_c 9.92244500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.9612225
],
[
0,
0,
0
],
[
-3.8525582736478365e-16,
2.546246668748433,
2.437647063150001
],
[
-3.8525582736478365e-16,
2.546246668748433,
7.484797936850001
],
[
2.205114001687055,
1.273123334374216,
2.4376470631500013
],
[
... | [
[
4.41022800337411,
0,
1.2493159150306203e-15
],
[
-2.2051140016870554,
3.819370003122649,
2.7004860774005464e-16
],
[
0,
0,
9.922445
]
] | [
56,
38,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.481164 | 0 | 0.000557 | 191 | 191 | [
"Ba",
"Ga",
"Sr"
] |
mp-1183433 | mp-1183433 | BaYb3 | # generated using pymatgen
data_BaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01230553
_cell_length_b 8.01230553
_cell_length_c 6.67037000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999615
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01230553
_cell_length_b 8.01230553
_cell_length_c 6.67037000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6675925000000018,
4.625906934037777,
-3.108386247658173e-7
],
[
5.002777500000001,
2.3129534670188887,
4.006152609580687
],
[
5.002777500000002,
5.7987848205818535,
-2.031484401406974
],
[
5.002777500000001,
2.280151160949627,
-1.5321515564159982e-7
... | [
[
6.67037,
0,
4.0844236348142654e-16
],
[
2.6565903737709255e-15,
6.938860401056667,
-4.0061532312579375
],
[
0,
0,
8.01230553
]
] | [
56,
56,
70,
70,
70,
70,
70,
70
] | [
1,
1,
1
] | 0.044209 | 0 | 0.044209 | 194 | 194 | [
"Ba",
"Yb"
] |
mp-1276532 | mp-1276532 | VReO4 | # generated using pymatgen
data_VReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79407677
_cell_length_b 5.55716173
_cell_length_c 5.55711820
_cell_angle_alpha 61.95514755
_cell_angle_beta 91.26544827
_cell_angle_gamma 91.26849230
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52903714
_cell_length_b 5.72054800
_cell_length_c 4.79407677
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.47778584
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.374540995865972,
2.3823590896786127,
6.799487940312095
],
[
2.451945988006282,
0.06942880946393386,
2.948462870196721
],
[
4.856140262650817,
4.752418436888091,
2.8096977269755827
],
[
4.827452371233228,
2.604117365184733,
4.0995325243303435
],
[
... | [
[
4.792907537543146,
0,
0.1058745163660045
],
[
0.0653363650336003,
4.904203536337744,
2.612769665882004
],
[
0,
0,
5.5571182
]
] | [
23,
23,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.230822 | 0 | 0.011565 | 12 | 12 | [
"O",
"Re",
"V"
] |
mp-1189186 | mp-1189186 | Ta2B2Os | # generated using pymatgen
data_Ta2B2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90934500
_cell_length_b 5.90934500
_cell_length_c 6.91034400
_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_Ta2B2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90934500
_cell_length_b 5.90934500
_cell_length_c 6.91034400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9245260200899996,
4.813581065995001,
3.4551720000000006
],
[
1.98481897991,
1.095763934005,
3.455172
],
[
4.93949147991,
1.858908565995,
4.1628194277703886e-16
],
[
0.9698535200899997,
4.050436434004999,
3.074041011537027e-16
],
[
4.81358106599... | [
[
5.909345,
0,
3.618430219653708e-16
],
[
-3.618430219653708e-16,
5.909345,
3.618430219653708e-16
],
[
0,
0,
6.910344
]
] | [
73,
73,
73,
73,
73,
73,
73,
73,
5,
5,
5,
5,
5,
5,
5,
5,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.646896 | 0 | 0.003404 | 128 | 128 | [
"B",
"Os",
"Ta"
] |
mp-1225906 | mp-1225906 | DyMn6GaGe5 | # generated using pymatgen
data_DyMn6GaGe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16944945
_cell_length_b 5.17201506
_cell_length_c 8.21949400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.05711149
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_DyMn6GaGe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17232256
_cell_length_b 5.17232256
_cell_length_c 8.21949400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.5871654568476425,
4.4807979688483455,
6.330940295552573e-16
],
[
1.2906831304374704,
2.242870626474192,
6.181659511062
],
[
0.003361170777261557,
4.477548756724565,
6.181215658386
],
[
-1.2873496244722678,
2.243036448334302,
6.181059488
],
[
1.... | [
[
5.16944945,
0,
3.1653748611482727e-16
],
[
-2.5815415564384128,
4.481671894867844,
3.1669458441854526e-16
],
[
0,
0,
8.219494
]
] | [
66,
25,
25,
25,
25,
25,
25,
31,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.308211 | 0 | 0.000163 | 187 | 187 | [
"Dy",
"Ga",
"Ge",
"Mn"
] |
mp-581733 | mp-581733 | Zr4CuP | # generated using pymatgen
data_Zr4CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49946300
_cell_length_b 6.49946300
_cell_length_c 5.42535400
_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_Zr4CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49946300
_cell_length_b 6.49946300
_cell_length_c 5.42535400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.712677,
1.046660522594,
4.247379572111
],
[
2.712676999999999,
4.247379572111,
5.452802477406001
],
[
2.7126769999999993,
2.2520834278889996,
1.0466605225940002
],
[
-3.3388785501690073e-16,
5.452802477406,
4.247379572111
],
[
2.712676999999999... | [
[
5.425354,
0,
3.3220712051706446e-16
],
[
-3.979773279563327e-16,
6.499463,
3.979773279563327e-16
],
[
0,
0,
6.499463
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
29,
29,
15,
15
] | [
1,
1,
1
] | -0.561322 | 0 | 0.063275 | 124 | 124 | [
"Zr",
"Cu",
"P"
] |
mp-1184424 | mp-1184424 | DyYIn2 | # generated using pymatgen
data_DyYIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33556190
_cell_length_b 5.33556190
_cell_length_c 5.33556190
_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_DyYIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54562400
_cell_length_b 7.54562400
_cell_length_c 7.54562400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.080488099242911,
2.178234024339121,
5.3355619
],
[
0,
0,
0
],
[
4.6207321488643665,
3.267351036508681,
8.00334285
],
[
1.5402440496214578,
1.089117012169561,
2.6677809500000014
]
] | [
[
4.6207321488643665,
0,
2.6677809500000005
],
[
1.5402440496214553,
4.356468048678241,
2.66778095
],
[
0,
0,
5.335561899999999
]
] | [
66,
39,
49,
49
] | [
1,
1,
1
] | -0.473946 | 0 | 0 | 225 | 225 | [
"Dy",
"In",
"Y"
] |
mp-1227741 | mp-1227741 | BaSr(MoO3)2 | # generated using pymatgen
data_BaSr(MoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82230451
_cell_length_b 5.82230451
_cell_length_c 5.82230451
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaSr(MoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23398200
_cell_length_b 8.23398200
_cell_length_c 8.23398200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.3615090761524717,
2.3769458627675397,
5.82230451
],
[
0,
0,
0
],
[
5.042263614228708,
3.5654187941513094,
8.733456765000001
],
[
1.6807545380762359,
1.1884729313837694,
2.911152254999999
],
[
3.0093849148375456e-17,
8.511825921928523e-17,
... | [
[
5.042263614228709,
0,
2.911152255000001
],
[
1.680754538076235,
4.753891725535079,
2.9111522550000006
],
[
0,
0,
5.8223045099999995
]
] | [
56,
38,
42,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.510006 | 0 | 0.047154 | 225 | 225 | [
"Ba",
"Mo",
"O",
"Sr"
] |
mp-772334 | mp-772334 | Li3Fe3TeO8 | # generated using pymatgen
data_Li3Fe3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08894305
_cell_length_b 6.08894305
_cell_length_c 6.10394822
_cell_angle_alpha 61.30571091
_cell_angle_beta 61.30571091
_cell_angle_gamma 60.43957337
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Fe3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.52292400
_cell_length_b 6.12935400
_cell_length_c 6.10394822
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.75536330
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.670592231721917,
4.2924034271555866e-17,
4.513734691765145
],
[
0.9121348762123521,
2.5099945887851085,
4.513734691765145
],
[
0,
0,
0
],
[
0.9121348762123521,
2.5099945887851085,
1.4617605817651451
],
[
2.670592231721917,
4.292403427155586... | [
[
5.341184463443834,
0,
2.9235211635302902
],
[
1.8242697524247042,
5.019989177570217,
2.9235211635302902
],
[
0,
0,
6.10394822
]
] | [
3,
3,
3,
26,
26,
26,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.833432 | 1.2482 | 0.062798 | 12 | 12 | [
"Fe",
"Li",
"O",
"Te"
] |
mp-1225455 | mp-1225455 | Dy2Ga3Co | # generated using pymatgen
data_Dy2Ga3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57721419
_cell_length_b 5.57721419
_cell_length_c 7.05534132
_cell_angle_alpha 51.80305642
_cell_angle_beta 51.80305642
_cell_angle_gamma 45.34489102
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy2Ga3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.29245399
_cell_length_b 4.29961200
_cell_length_c 7.05534132
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.07891666
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.2654150785830396,
4.05299946146642,
3.372904218008555
],
[
2.5405662563911156,
1.0558319245937489,
5.144154444837846
],
[
1.297405389433028,
1.9850270134700896,
2.505800903967137
],
[
2.1237413640864533,
3.9472875083906427,
6.162713297993073
],
[
... | [
[
3.979298730954495,
0,
1.6284486260563673
],
[
1.834537226846019,
5.129905035947843,
1.1932583989272574
],
[
0,
0,
5.676157977009776
]
] | [
66,
66,
31,
31,
31,
27
] | [
1,
1,
1
] | -0.553504 | 0 | 0.016351 | 8 | 8 | [
"Co",
"Dy",
"Ga"
] |
mp-1183591 | mp-1183591 | Cd | # generated using pymatgen
data_Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29099005
_cell_length_b 3.29099005
_cell_length_c 9.66798500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000098
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd
... | # generated using pymatgen
data_Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29099005
_cell_length_b 3.29099005
_cell_length_c 9.66798500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd
... | [
[
0,
0,
0
],
[
1.6454950006257851,
0.9500270003247596,
7.25098875
],
[
0,
0,
4.8339925
],
[
5.39641664780086e-16,
1.9000540006495197,
2.4169962500000004
]
] | [
[
3.290990001251569,
0,
9.322615931930668e-16
],
[
-1.6454950006257842,
2.85008100097428,
2.015150215379144e-16
],
[
0,
0,
9.667985
]
] | [
48,
48,
48,
48
] | [
1,
1,
1
] | 0.034458 | 0 | 0.034458 | 194 | 194 | [
"Cd"
] |
mp-1183085 | mp-1183085 | Ac2Mg | # generated using pymatgen
data_Ac2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58572788
_cell_length_b 9.58572788
_cell_length_c 6.07456100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 155.35262682
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ac2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09184600
_cell_length_b 18.72969600
_cell_length_c 6.07456100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9110757496232846,
1.51864025,
4.170286912960612
],
[
3.6645066632990972,
1.51864025,
7.1878984477033345
],
[
3.0864835709064247,
4.555920749999999,
4.5421007315519635
],
[
0.3330526572306126,
4.555920749999999,
1.5244891968092398
],
[
2.2806475... | [
[
3.9975593205297084,
0,
-0.873340235487427
],
[
9.768639130942359e-16,
6.074561,
3.719595842437673e-16
],
[
0,
0,
9.58572788
]
] | [
89,
89,
89,
89,
12,
12
] | [
1,
1,
1
] | -0.016943 | 0 | 0.03305 | 63 | 63 | [
"Ac",
"Mg"
] |
mp-1832 | mp-1832 | LaPt5 | # generated using pymatgen
data_LaPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45694165
_cell_length_b 5.45694165
_cell_length_c 4.44827100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999581
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45694165
_cell_length_b 5.45694165
_cell_length_c 4.44827100
_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
],
[
6.031080838928356e-16,
1.5752834318001696,
2.7284707098006344
],
[
4.448271000000001,
3.1505668636003383,
-2.3039873160856774e-7
],
[
2.224135500000001,
2.3629251477002535,
-1.364235585299048
],
[
2.224135500000001,
2.36292514770... | [
[
4.448271,
0,
2.723780420944998e-16
],
[
1.809324251678506e-15,
4.725850295400507,
-2.728471170598097
],
[
0,
0,
5.45694165
]
] | [
57,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.752214 | 0 | 0 | 191 | 191 | [
"La",
"Pt"
] |
mp-1225338 | mp-1225338 | Dy4Cu5P7 | # generated using pymatgen
data_Dy4Cu5P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32738540
_cell_length_b 10.32738540
_cell_length_c 10.32738540
_cell_angle_alpha 150.39779407
_cell_angle_beta 150.39779407
_cell_angle_gamma 42.35779661
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Dy4Cu5P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27655800
_cell_length_b 5.27655800
_cell_length_c 19.25968401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.96413507683597,
3.1788439825012498,
6.252571316154631
],
[
0.6826203584952909,
0.7320663744014945,
7.548768253963811
],
[
1.6099128414330954,
4.356958278724591,
0.7307704871832204
],
[
4.233924255773126,
1.910180670624836,
0.7307704867298657
],
[
... | [
[
5.101473738995528,
0,
-1.3479725644635838
],
[
-0.35617747272678685,
5.089024653126085,
-1.3479725635206519
],
[
0,
0,
10.327385399999999
]
] | [
66,
66,
66,
66,
29,
29,
29,
29,
29,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.810538 | 0 | 0.026602 | 121 | 121 | [
"Cu",
"Dy",
"P"
] |
mp-1215890 | mp-1215890 | YThN2 | # generated using pymatgen
data_YThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58804900
_cell_length_b 3.58804900
_cell_length_c 5.04234400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58804900
_cell_length_b 3.58804900
_cell_length_c 5.04234400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
1.7940245,
1.7940245,
2.521172
],
[
0,
0,
2.521172
],
[
1.7940245,
1.7940245,
2.1970463615169307e-16
]
] | [
[
3.588049,
0,
2.1970463615169307e-16
],
[
-2.1970463615169307e-16,
3.588049,
2.1970463615169307e-16
],
[
0,
0,
5.042344
]
] | [
39,
90,
7,
7
] | [
1,
1,
1
] | -1.795678 | 0 | 0.014256 | 123 | 123 | [
"N",
"Th",
"Y"
] |
mp-1185621 | mp-1185621 | MgZn2Ir | # generated using pymatgen
data_MgZn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38956616
_cell_length_b 4.38956616
_cell_length_c 4.38956616
_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_MgZn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20778400
_cell_length_b 6.20778400
_cell_length_c 6.20778400
_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
],
[
3.8014758061525087,
2.6880493210470346,
6.58434924
],
[
1.2671586020508359,
0.8960164403490112,
2.1947830799999997
],
[
2.5343172041016726,
1.7920328806980228,
4.38956616
]
] | [
[
3.8014758061525082,
0,
2.1947830799999997
],
[
1.2671586020508359,
3.5840657613960465,
2.19478308
],
[
0,
0,
4.38956616
]
] | [
12,
30,
30,
77
] | [
1,
1,
1
] | -0.282242 | 0 | 0 | 225 | 225 | [
"Ir",
"Mg",
"Zn"
] |
mp-82 | mp-82 | Tl | # generated using pymatgen
data_Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54892457
_cell_length_b 3.54892457
_cell_length_c 5.73841400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001065
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl
... | # generated using pymatgen
data_Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54892457
_cell_length_b 3.54892457
_cell_length_c 5.73841400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl
... | [
[
1.7744619993564708,
1.0244863328837053,
1.4346035000000006
],
[
1.6472290203284556e-16,
2.0489726657674114,
4.3038105
]
] | [
[
3.5489239987129406,
0,
1.0053283479752288e-15
],
[
-1.77446199935647,
3.0734589986511165,
2.1730895575329486e-16
],
[
0,
0,
5.738414
]
] | [
81,
81
] | [
1,
1,
1
] | 0.003881 | 0 | 0.003881 | 194 | 194 | [
"Tl"
] |
mp-759562 | mp-759562 | FeOF | # generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09897900
_cell_length_b 6.71518200
_cell_length_c 10.61099044
_cell_angle_alpha 71.66299990
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71518200
_cell_length_b 3.09897900
_cell_length_c 10.61099044
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.33700010
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.7965151961055814e-16,
6.20017983756437,
8.437212348792212
],
[
3.098979,
2.2342852585055226,
6.217520063932872
],
[
3.0989789999999995,
4.3509601173057915,
1.973511515865449
],
[
1.5494894999999997,
5.263503613192382,
5.491507382813501
],
[
1.... | [
[
3.098979,
0,
1.8975773564874327e-16
],
[
-3.903072991856249e-16,
6.374201924299676,
-2.1126332197942705
],
[
0,
0,
10.61099044
]
] | [
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26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.050687 | 1.855 | 0.07043 | 6 | 6 | [
"F",
"Fe",
"O"
] |
mp-1095038 | mp-1095038 | La2CuGe6 | # generated using pymatgen
data_La2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.33293771
_cell_length_b 11.33293771
_cell_length_c 4.22790300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.77132144
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17499400
_cell_length_b 22.27804600
_cell_length_c 4.22790300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.007078635571863288,
1.5419233759269614e-31,
0.03777207077481585
],
[
2.752838286550784,
1.4857409487761537e-31,
3.356390697374018
],
[
0.9339777469143724,
2.1139515,
4.983767450718858
],
[
1.1636497204341592,
1.5419233759269614e-31,
6.209312395180173
... | [
[
4.103556853254244,
0,
-0.7690227969173434
],
[
6.798986574935801e-16,
4.227903,
2.588843938027746e-16
],
[
0,
0,
11.332937710000001
]
] | [
57,
57,
29,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.462244 | 0 | 0.049159 | 38 | 38 | [
"Cu",
"Ge",
"La"
] |
mp-29283 | mp-29283 | CaMn7O12 | # generated using pymatgen
data_CaMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49126224
_cell_length_b 6.49126224
_cell_length_c 6.49126224
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CaMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49546400
_cell_length_b 7.49546400
_cell_length_c 7.49546400
_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
],
[
1.5300051830848402,
2.6500467123591918,
4.327508159760165
],
[
3.0600103661696805,
4.3549002516111567e-16,
2.163754079520329
],
[
-1.5300051830848407,
2.6500467123591918,
2.163754080239835
],
[
1.5300051830848402,
2.6500467123591... | [
[
6.120020732339362,
0,
-2.1637540809593414
],
[
-3.0600103661696814,
5.3000934247183835,
-2.1637540795203294
],
[
0,
0,
6.49126224
]
] | [
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25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.13218 | 0 | 0.0197 | 204 | 204 | [
"Ca",
"Mn",
"O"
] |
mp-14100 | mp-14100 | Cd(RhO2)2 | # generated using pymatgen
data_Cd(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31223051
_cell_length_b 6.31223051
_cell_length_c 6.31223051
_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_Cd(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92684200
_cell_length_b 8.92684200
_cell_length_c 8.92684200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.466551976203203,
3.8654359720820066,
9.468345765
],
[
0,
0,
0
],
[
3.6443679841354686,
4.509675300762342,
6.31223051
],
[
2.7332759881016013,
1.9327179860410038,
4.7341728825
],
[
2.7332759881016013,
1.9327179860410038,
7.89028813750000... | [
[
5.466551976203203,
0,
3.156115255000001
],
[
1.822183992067734,
5.153914629442675,
3.1561152550000005
],
[
0,
0,
6.312230509999999
]
] | [
48,
48,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.213264 | 0.8948 | 0 | 227 | 227 | [
"Cd",
"O",
"Rh"
] |
mp-30300 | mp-30300 | Cs3As5O9 | # generated using pymatgen
data_Cs3As5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70441207
_cell_length_b 8.70441207
_cell_length_c 6.21080500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000055
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs3As5O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70441207
_cell_length_b 8.70441207
_cell_length_c 6.21080500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.026638142645000303,
2.8015122330391864,
-1.6174538239548133
],
[
0.026638142644999918,
4.747748399904452e-17,
3.2349077016948
],
[
0.026638142645001733,
4.736729702810525,
2.7347522296219395
],
[
3.2757648811500006,
2.512747311949903,
4.352206059120644... | [
[
6.210805,
0,
3.8030212316891884e-16
],
[
2.8860677120532696e-15,
7.538241935849711,
-4.352205962638075
],
[
0,
0,
8.70441207
]
] | [
55,
55,
55,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.81348 | 3.1425 | 0 | 157 | 157 | [
"As",
"Cs",
"O"
] |
mp-643385 | mp-643385 | SrHIO | # generated using pymatgen
data_SrHIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29308400
_cell_length_b 7.80026100
_cell_length_c 10.89046400
_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_SrHIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29308400
_cell_length_b 7.80026100
_cell_length_c 10.89046400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0732709999999999,
5.292289882236,
4.595710465216
],
[
1.073271,
1.3921593822359999,
0.8495215347840002
],
[
3.2198130000000003,
2.507971117764,
6.294753534784
],
[
3.219813,
6.408101617764,
10.040942465216
],
[
1.0732709999999996,
6.1006543... | [
[
4.293084,
0,
2.6287557895353583e-16
],
[
-4.776282333081966e-16,
7.800261,
4.776282333081966e-16
],
[
0,
0,
10.890464
]
] | [
38,
38,
38,
38,
1,
1,
1,
1,
53,
53,
53,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.119988 | 3.7425 | 0 | 62 | 62 | [
"H",
"I",
"O",
"Sr"
] |
mp-756580 | mp-756580 | SrLu2O4 | # generated using pymatgen
data_SrLu2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71840901
_cell_length_b 5.71840901
_cell_length_c 11.02485600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.32662524
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrLu2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31261400
_cell_length_b 10.94657001
_cell_length_c 11.02485600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6563070007640384,
1.2118071928204839,
8.268642
],
[
6.371638902836795e-17,
4.26147781025301,
2.7562140000000004
],
[
3.291252899128545e-17,
1.4664681974434874,
0.7909672688640005
],
[
3.291252899128545e-17,
1.4664681974434874,
4.721460731136
],
[
... | [
[
3.312614001528076,
0,
9.38387173927532e-16
],
[
-1.6563070007640377,
5.473285003073493,
3.501515645155942e-16
],
[
0,
0,
11.024856
]
] | [
38,
38,
71,
71,
71,
71,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.803212 | 3.3391 | 0.031506 | 63 | 63 | [
"Lu",
"O",
"Sr"
] |
mp-1205622 | mp-1205622 | YPRu2C | # generated using pymatgen
data_YPRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85338890
_cell_length_b 5.85338890
_cell_length_c 7.07003900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.14645609
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YPRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79720400
_cell_length_b 11.07383801
_cell_length_c 7.07003900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.248040083319921e-16,
5.045495294596179,
5.302529250000001
],
[
1.898602001283899,
0.49142370926905515,
1.7675097500000008
],
[
1.898602001283899,
2.5686653165971443,
5.302529250000001
],
[
-3.5745876798569157e-16,
2.9682536872680902,
1.7675097500000005... | [
[
3.7972040025677978,
0,
1.0756603489426228e-15
],
[
-1.898602001283898,
5.5369190038652345,
3.5841669902748233e-16
],
[
0,
0,
7.070039
]
] | [
39,
39,
15,
15,
44,
44,
44,
44,
6,
6
] | [
1,
1,
1
] | -0.675031 | 0 | 0 | 63 | 63 | [
"C",
"P",
"Ru",
"Y"
] |
mp-1247148 | mp-1247148 | Mg2Cr3GaS8 | # generated using pymatgen
data_Mg2Cr3GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25436454
_cell_length_b 7.25455427
_cell_length_c 7.25451782
_cell_angle_alpha 59.91809595
_cell_angle_beta 59.91641515
_cell_angle_gamma 59.91778724
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg2Cr3GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24549802
_cell_length_b 7.24549802
_cell_length_c 17.78085189
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
7.3309561358475515,
5.180244637912569,
9.044871219951615
],
[
1.0424624481109566,
0.7366436852991077,
5.44600438850001
],
[
4.18580780622663,
2.959106861050432,
3.61892672027793
],
[
5.2339382999006245,
5.916403132546885,
5.427677455934209
],
[
1... | [
[
6.277436697806691,
0,
3.6182634062653016
],
[
2.095806157851381,
5.916959326723597,
3.618174360723872
],
[
0,
0,
7.25451782
]
] | [
12,
12,
24,
24,
24,
31,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.173606 | 0.8434 | 0.027172 | 166 | 166 | [
"Cr",
"Ga",
"Mg",
"S"
] |
mp-1070735 | mp-1070735 | K(FeSe)2 | # generated using pymatgen
data_K(FeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91886339
_cell_length_b 7.91886339
_cell_length_c 7.91886339
_cell_angle_alpha 152.35730514
_cell_angle_beta 152.35730514
_cell_angle_gamma 39.49174662
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K(FeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78355800
_cell_length_b 3.78355800
_cell_length_c 14.90647401
_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
],
[
2.6999122980202332,
0.9168176745951473,
3.0555575880341257
],
[
0.7517241713369334,
2.750453023785443,
3.055557588239761
],
[
2.213130626331836,
2.3513916281997607,
1.0769203570591876
],
[
1.2385058430253304,
1.315879070180828,
... | [
[
3.674006361361883,
0,
-0.9038741070686929
],
[
-0.22236989200471646,
3.667270698380591,
-0.9038741066574203
],
[
0,
0,
7.91886339
]
] | [
19,
26,
26,
34,
34
] | [
1,
1,
1
] | -0.681265 | 0 | 0.032783 | 139 | 139 | [
"Fe",
"K",
"Se"
] |
mp-29622 | mp-29622 | Ba(MgSn)2 | # generated using pymatgen
data_Ba(MgSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94840000
_cell_length_b 4.94840000
_cell_length_c 24.48816400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba(MgSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94840000
_cell_length_b 4.94840000
_cell_length_c 24.48816400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.5150105552251908e-16,
2.4742,
9.300261852904
],
[
2.4742,
0,
15.187902147096002
],
[
-1.5150105552251908e-16,
2.4742,
21.3328640686
],
[
2.4742,
0,
3.1552999314
],
[
0,
0,
18.309261483192
],
[
2.4742,
2.4742,
18.3092614... | [
[
4.9484,
0,
3.0300211104503817e-16
],
[
-3.0300211104503817e-16,
4.9484,
3.0300211104503817e-16
],
[
0,
0,
24.488164
]
] | [
56,
56,
56,
56,
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.483994 | 0 | 0 | 129 | 129 | [
"Ba",
"Mg",
"Sn"
] |
mp-4321 | mp-4321 | MgSiO3 | # generated using pymatgen
data_MgSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53392158
_cell_length_b 6.53392158
_cell_length_c 5.05995815
_cell_angle_alpha 80.58817002
_cell_angle_beta 80.58817002
_cell_angle_gamma 86.48673532
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51927400
_cell_length_b 8.95276200
_cell_length_c 5.05995815
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.97287846
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3465481133109272,
0.6246586123218535,
6.146029199938151
],
[
4.661994689351793,
5.8172460605790395,
1.6157418289873706
],
[
1.989708272037648,
4.699781740780267,
2.2659855920673015
],
[
4.018834530625073,
1.742122932120626,
5.49578543685822
],
[
... | [
[
4.991843110083695,
0,
0.8274532277182557
],
[
1.0166996925790248,
6.441904672900893,
0.40039622120726454
],
[
0,
0,
6.53392158
]
] | [
12,
12,
12,
12,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.217807 | 4.5343 | 0.017573 | 15 | 15 | [
"Mg",
"Si",
"O"
] |
mp-1215291 | mp-1215291 | ZrTiFe4 | # generated using pymatgen
data_ZrTiFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91135462
_cell_length_b 4.91135462
_cell_length_c 7.93666648
_cell_angle_alpha 89.96367840
_cell_angle_beta 90.03632160
_cell_angle_gamma 119.98392368
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrTiFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91135462
_cell_length_b 4.91135462
_cell_length_c 7.93666648
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4552786462502136,
1.4180154802942775,
0.5573482320160373
],
[
4.910557292500427,
2.8360309605885545,
7.373091323504235
],
[
4.910337918704814,
2.8360309605885545,
4.375031573085175
],
[
2.4553882797931976,
1.4182054943686369,
3.5554079824350975
],
... | [
[
4.911353633139059,
0,
-0.0031134622398639156
],
[
2.454482305611582,
4.254046440882832,
-0.003113462239863916
],
[
0,
0,
7.93666648
]
] | [
40,
40,
22,
22,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.26473 | 0 | 0.01719 | 164 | 164 | [
"Fe",
"Ti",
"Zr"
] |
mp-1228721 | mp-1228721 | Al4InAgSe8 | # generated using pymatgen
data_Al4InAgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84064740
_cell_length_b 6.84064740
_cell_length_c 8.27801863
_cell_angle_alpha 89.77467690
_cell_angle_beta 89.77467690
_cell_angle_gamma 105.47791723
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Al4InAgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28330400
_cell_length_b 10.88874200
_cell_length_c 8.27801863
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.37216134
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.736148771402829,
0.0794524742953941,
4.165910980677358
],
[
2.609138448209015,
3.2188931894510024,
0.0269016656773581
],
[
5.879804477650054,
3.225142853044766,
6.284435606182809
],
[
3.476012244420088,
0.06519295704506739,
2.047386355171907
],
[
... | [
[
6.840594502783404,
0,
0.0269016656773581
],
[
-1.825662664539436,
6.592472145319789,
0.026901665677358102
],
[
0,
0,
8.27801863
]
] | [
13,
13,
13,
13,
49,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.994822 | 0.6835 | 0 | 5 | 5 | [
"Ag",
"Al",
"In",
"Se"
] |
mp-1228581 | mp-1228581 | Ba4Na2W2O11 | # generated using pymatgen
data_Ba4Na2W2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00673757
_cell_length_b 6.00673757
_cell_length_c 8.70984600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.13507371
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba4Na2W2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41025000
_cell_length_b 8.57853600
_cell_length_c 8.70984600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.8542491280949727,
0.12926965502491888,
6.280147359840001
],
[
2.8542491280949727,
0.12926965502491888,
2.4296986401600003
],
[
5.81504413176227,
3.149309074351333,
6.280147359840001
],
[
5.81504413176227,
3.149309074351333,
2.4296986401600016
],
[
... | [
[
6.00673757,
0,
3.6780659692093254e-16
],
[
-0.11899033377920455,
6.005558886175093,
3.6780659692093254e-16
],
[
0,
0,
8.709846
]
] | [
56,
56,
56,
56,
11,
11,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.716014 | 3.6534 | 0 | 38 | 38 | [
"Ba",
"Na",
"O",
"W"
] |
mp-755275 | mp-755275 | LiFeNiO4 | # generated using pymatgen
data_LiFeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94280347
_cell_length_b 5.94280347
_cell_length_c 5.94280347
_cell_angle_alpha 123.09092136
_cell_angle_beta 122.20304436
_cell_angle_gamma 85.47520821
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiFeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66303200
_cell_length_b 5.74382800
_cell_length_c 8.72961401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.6703634490824254,
4.230990446493135,
-1.2369954371609617
],
[
4.145012509099801,
0.5673347816780481,
1.7058258942138054
],
[
0.985193124790984,
4.7983252281711835,
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],
[
1.7373245300086875,
2.3991626140855917,
-2.7369865064735786
]... | [
[
4.978911870452782,
0,
-2.69821571971362
],
[
-1.504262810435407,
4.7983252281711835,
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],
[
0,
0,
5.94280347
]
] | [
3,
3,
26,
26,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.436423 | 0 | 0.041882 | 74 | 74 | [
"Fe",
"Li",
"Ni",
"O"
] |
mp-1215423 | mp-1215423 | Zr2P3S | # generated using pymatgen
data_Zr2P3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60305300
_cell_length_b 3.60305300
_cell_length_c 7.88262400
_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_Zr2P3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60305300
_cell_length_b 3.60305300
_cell_length_c 7.88262400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8015265,
1.8015265,
2.0946339102720004
],
[
0,
0,
5.793074382208
],
[
1.8015265,
0,
7.87895857984
],
[
-1.1031168309020671e-16,
1.8015265,
7.87895857984
],
[
0,
0,
2.992267718272
],
[
1.8015265,
1.8015265,
4.892602829568... | [
[
3.603053,
0,
2.2062336618041343e-16
],
[
-2.2062336618041343e-16,
3.603053,
2.2062336618041343e-16
],
[
0,
0,
7.882624
]
] | [
40,
40,
15,
15,
15,
16
] | [
1,
1,
1
] | -1.163511 | 0 | 0.019189 | 99 | 99 | [
"P",
"S",
"Zr"
] |
mp-1220792 | mp-1220792 | NaHoTi2O6 | # generated using pymatgen
data_NaHoTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31843100
_cell_length_b 5.54303400
_cell_length_c 7.62179400
_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_NaHoTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31843100
_cell_length_b 5.54303400
_cell_length_c 7.62179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6332296461339997,
3.9664676406179997,
3.8108970000000006
],
[
5.292445146134001,
1.5765663593819998,
4.2060564767682563e-16
],
[
0.09523182548599994,
0.9818708706239998,
3.810897
],
[
2.754447325486,
4.561163129376,
4.479519463677831e-16
],
[
2... | [
[
5.318431,
0,
3.256599750318029e-16
],
[
-3.394129422832475e-16,
5.543034,
3.394129422832475e-16
],
[
0,
0,
7.621794
]
] | [
11,
11,
67,
67,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.444754 | 2.3878 | 0.011005 | 31 | 31 | [
"Ho",
"Na",
"O",
"Ti"
] |
mp-1226863 | mp-1226863 | CaBHO3 | # generated using pymatgen
data_CaBHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58168032
_cell_length_b 5.45811900
_cell_length_c 6.87614349
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.31318898
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaBHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58168032
_cell_length_b 5.45811900
_cell_length_c 6.87614349
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.31318898
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6779909727297415,
4.035171002343,
4.306754391637076
],
[
0.9007707457895997,
1.306111502343,
2.4248260438303575
],
[
0.8084386934518006,
1.331579085597,
5.277424532266178
],
[
2.770323025067541,
4.060638585597,
1.454155903201256
],
[
0.15115973... | [
[
3.578761718519342,
0,
-0.1445630545325664
],
[
-3.342133981357676e-16,
5.458119,
3.342133981357676e-16
],
[
0,
0,
6.87614349
]
] | [
20,
20,
5,
5,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.74684 | 4.4927 | 0.01236 | 4 | 4 | [
"B",
"Ca",
"H",
"O"
] |
mp-1096925 | mp-1096925 | CsBaI3 | # generated using pymatgen
data_CsBaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26961100
_cell_length_b 10.77526900
_cell_length_c 18.81991800
_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_CsBaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26961100
_cell_length_b 10.77526900
_cell_length_c 18.81991800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9522082499999995,
6.253298060922,
3.316728248730001
],
[
1.3174027499999998,
4.521970939078,
15.503189751270002
],
[
3.95220825,
0.865663560922,
6.093230751270001
],
[
1.3174027499999994,
9.909605439078,
12.726687248730002
],
[
1.31740274999999... | [
[
5.269611,
0,
3.2267061219508417e-16
],
[
-6.59794934540085e-16,
10.775269,
6.59794934540085e-16
],
[
0,
0,
18.819918
]
] | [
55,
55,
55,
55,
56,
56,
56,
56,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.924985 | 3.6259 | 0 | 62 | 62 | [
"Ba",
"Cs",
"I"
] |
mp-864806 | mp-864806 | NaAcHg2 | # generated using pymatgen
data_NaAcHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51685630
_cell_length_b 5.51685630
_cell_length_c 5.51685630
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000848
_cell_angle_gamma 59.99999152
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaAcHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80201300
_cell_length_b 7.80201300
_cell_length_c 7.80201300
_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
],
[
3.1851589461866725,
2.252247345664487,
5.516855239314056
],
[
4.777738419280008,
3.3783710184967304,
8.275282858971083
],
[
1.5925794730933363,
1.1261236728322435,
2.758427619657028
]
] | [
[
4.7777379089573015,
0,
2.7584277964380366
],
[
1.5925799834160435,
4.504494691328974,
2.758427089314003
],
[
0,
0,
5.516855592876072
]
] | [
11,
89,
80,
80
] | [
1,
1,
1
] | -0.360043 | 0 | 0 | 225 | 225 | [
"Na",
"Ac",
"Hg"
] |
mp-567975 | mp-567975 | AlPNCl5 | # generated using pymatgen
data_AlPNCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40830400
_cell_length_b 8.70003742
_cell_length_c 8.80284236
_cell_angle_alpha 64.19086619
_cell_angle_beta 76.73452567
_cell_angle_gamma 67.88175397
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlPNCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40830400
_cell_length_b 8.70003742
_cell_length_c 8.80284236
_cell_angle_alpha 64.19086619
_cell_angle_beta 76.73452567
_cell_angle_gamma 67.88175397
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.019236052073806,
4.207617792876238,
9.21966532172277
],
[
1.6639454850803213,
3.224064383554355,
5.070886176022135
],
[
2.586562077842689,
1.59405866843348,
7.651823429535136
],
[
7.096619459311439,
5.8376235079971135,
6.63872806820977
],
[
1.8... | [
[
7.2106306022557884,
0,
1.6999336675965713
],
[
2.4725509348983397,
7.431682176430593,
3.7877754701483344
],
[
0,
0,
8.80284236
]
] | [
13,
13,
15,
15,
7,
7,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.455338 | 3.8552 | 0.012067 | 2 | 2 | [
"Al",
"Cl",
"N",
"P"
] |
mp-1217506 | mp-1217506 | TbTiFe11 | # generated using pymatgen
data_TbTiFe11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68547900
_cell_length_b 6.45081093
_cell_length_c 6.45081093
_cell_angle_alpha 97.93470883
_cell_angle_beta 111.29498558
_cell_angle_gamma 68.70501442
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TbTiFe11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68547900
_cell_length_b 8.46977200
_cell_length_c 8.53001200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1860859161638877,
5.976951510916496,
0.8423402487032068
],
[
0.8074821672945403,
2.2077273926718846,
4.379190813277984
],
[
3.8704997135802777,
4.614362952301661,
2.9717371931300294
],
[
2.68189758768589,
1.3646200123217915,
6.021132716297693
],
[
... | [
[
4.365568375504493,
0,
1.7016245820497726
],
[
2.1982532478909635,
6.010218067922446,
0.8111245827632486
],
[
0,
0,
6.4508112927827295
]
] | [
65,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.070929 | 0 | 0.01121 | 44 | 44 | [
"Fe",
"Tb",
"Ti"
] |
mp-21220 | mp-21220 | CaIn4Rh | # generated using pymatgen
data_CaIn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28545700
_cell_length_b 7.58678700
_cell_length_c 8.78004600
_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_CaIn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28545700
_cell_length_b 7.58678700
_cell_length_c 8.78004600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.8600200720147151e-16,
3.037643299782,
2.1950115
],
[
-2.78554713566666e-16,
4.549143700218,
6.585034500000001
],
[
0,
0,
0
],
[
0,
0,
4.390023
],
[
2.1427285,
0.506918760192,
2.1950115
],
[
2.1427284999999996,
7.07986823980... | [
[
4.285457,
0,
2.6240855989668094e-16
],
[
-4.645567207681375e-16,
7.586787,
4.645567207681375e-16
],
[
0,
0,
8.780046
]
] | [
20,
20,
49,
49,
49,
49,
49,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | -0.393438 | 0 | 0 | 51 | 51 | [
"Ca",
"In",
"Rh"
] |
mp-22901 | mp-22901 | KI | # generated using pymatgen
data_KI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34638200
_cell_length_b 4.34638200
_cell_length_c 4.34638200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KI
_... | # generated using pymatgen
data_KI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34638200
_cell_length_b 4.34638200
_cell_length_c 4.34638200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KI
_... | [
[
0,
0,
0
],
[
2.173191,
2.173191,
2.1731910000000005
]
] | [
[
4.346382,
0,
2.661391402085836e-16
],
[
-2.661391402085836e-16,
4.346382,
2.661391402085836e-16
],
[
0,
0,
4.346382
]
] | [
19,
53
] | [
1,
1,
1
] | -1.610868 | 3.9111 | 0.069594 | 221 | 221 | [
"K",
"I"
] |
mp-1227071 | mp-1227071 | CaMn3O4 | # generated using pymatgen
data_CaMn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27464400
_cell_length_b 3.27464400
_cell_length_c 9.10209700
_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_CaMn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27464400
_cell_length_b 3.27464400
_cell_length_c 9.10209700
_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
],
[
1.637322,
1.637322,
6.756149825511001
],
[
0,
0,
4.5510485
],
[
1.637322,
1.637322,
2.3459471744890004
],
[
0,
0,
2.3649341488310003
],
[
1.637322,
1.637322,
2.0051411464735425e-16
],
[
0,
0,
6... | [
[
3.274644,
0,
2.0051411464735425e-16
],
[
-2.0051411464735425e-16,
3.274644,
2.0051411464735425e-16
],
[
0,
0,
9.102097
]
] | [
20,
25,
25,
25,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.270308 | 0.5938 | 0.040597 | 123 | 123 | [
"Ca",
"Mn",
"O"
] |
mp-23513 | mp-23513 | K2PtCl6 | # generated using pymatgen
data_K2PtCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06487638
_cell_length_b 7.06487638
_cell_length_c 7.06487638
_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_K2PtCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99124399
_cell_length_b 9.99124399
_cell_length_c 9.99124399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0394541398922144,
1.4421118522367624,
3.532438190000003
],
[
6.118362419676643,
4.326335556710287,
10.597314570000002
],
[
0,
0,
0
],
[
6.240085200561969,
4.412406560499185,
7.06487638
],
[
5.1594967401732,
1.356040848447863,
5.19324226... | [
[
6.118362419676644,
0,
3.5324381899999993
],
[
2.039454139892213,
5.76844740894705,
3.5324381900000006
],
[
0,
0,
7.064876379999999
]
] | [
19,
19,
78,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.611612 | 1.9717 | 0 | 225 | 225 | [
"K",
"Pt",
"Cl"
] |
mp-31153 | mp-31153 | CaGePt | # generated using pymatgen
data_CaGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44555900
_cell_length_b 7.23381000
_cell_length_c 7.50867000
_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_CaGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44555900
_cell_length_b 7.23381000
_cell_length_c 7.50867000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3341692500000004,
0.04988435376,
5.22748349331
],
[
1.1113897499999996,
7.18392564624,
2.2811865066900006
],
[
3.33416925,
3.66678935376,
6.035521506690001
],
[
1.1113897499999998,
3.56702064624,
1.4731484933100003
],
[
3.33416925,
4.920379... | [
[
4.445559,
0,
2.722119799885354e-16
],
[
-4.4294311310700577e-16,
7.23381,
4.4294311310700577e-16
],
[
0,
0,
7.50867
]
] | [
20,
20,
20,
20,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.907005 | 0 | 0 | 62 | 62 | [
"Ca",
"Ge",
"Pt"
] |
mp-505622 | mp-505622 | Mn4N | # generated using pymatgen
data_Mn4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75536200
_cell_length_b 3.75536200
_cell_length_c 3.75536200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_Mn4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75536200
_cell_length_b 3.75536200
_cell_length_c 3.75536200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
0,
0,
0
],
[
1.8776809999999997,
1.877681,
2.299496026469801e-16
],
[
1.877681,
0,
1.8776810000000002
],
[
-1.1497480132349006e-16,
1.877681,
1.8776810000000002
],
[
1.8776809999999997,
1.877681,
1.8776810000000002
]
] | [
[
3.755362,
0,
2.299496026469801e-16
],
[
-2.299496026469801e-16,
3.755362,
2.299496026469801e-16
],
[
0,
0,
3.755362
]
] | [
25,
25,
25,
25,
7
] | [
1,
1,
1
] | -0.246222 | 0 | 0 | 221 | 221 | [
"Mn",
"N"
] |
mp-10714 | mp-10714 | TmRh3C | # generated using pymatgen
data_TmRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16232600
_cell_length_b 4.16232600
_cell_length_c 4.16232600
_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_TmRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16232600
_cell_length_b 4.16232600
_cell_length_c 4.16232600
_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
],
[
-1.2743448032269515e-16,
2.081163,
2.081163
],
[
2.081163,
2.081163,
2.548689606453903e-16
],
[
2.081163,
0,
2.081163
],
[
2.081163,
2.081163,
2.0811630000000005
]
] | [
[
4.162326,
0,
2.548689606453903e-16
],
[
-2.548689606453903e-16,
4.162326,
2.548689606453903e-16
],
[
0,
0,
4.162326
]
] | [
69,
45,
45,
45,
6
] | [
1,
1,
1
] | -0.540408 | 0 | 0 | 221 | 221 | [
"Tm",
"Rh",
"C"
] |
mp-1178513 | mp-1178513 | BaSnO3 | # generated using pymatgen
data_BaSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92323473
_cell_length_b 5.92323473
_cell_length_c 5.92323473
_cell_angle_alpha 120.00541408
_cell_angle_beta 119.85501993
_cell_angle_gamma 90.12095949
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92275000
_cell_length_b 5.93621000
_cell_length_c 8.36787200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.134916723781605,
3.631150816756751,
8.874797019632593
],
[
1.7116778311880112,
1.2104933495200199,
2.958198248788952
],
[
0,
0,
0
],
[
3.4232972774848074,
2.420822083138385,
5.916497634210771
],
[
5.187708597663224,
3.55636678096444,
5.... | [
[
5.12939187219514,
0,
2.9611326574841152
],
[
1.717202682774476,
4.84164416627677,
2.9486278809148567
],
[
0,
0,
5.92323473002257
]
] | [
56,
56,
50,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.586823 | 0.6651 | 0.000646 | 74 | 74 | [
"Ba",
"O",
"Sn"
] |
mp-1224064 | mp-1224064 | K(V3S4)2 | # generated using pymatgen
data_K(V3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26194700
_cell_length_b 9.20392519
_cell_length_c 9.19626018
_cell_angle_alpha 60.03069834
_cell_angle_beta 90.00351066
_cell_angle_gamma 90.00262913
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K(V3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20009268
_cell_length_b 9.20009268
_cell_length_c 3.26194700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6304804729115294,
7.9662779050157795,
4.594495357087952
],
[
2.441816254806671,
7.046188739542266,
9.813984260741158
],
[
2.4421474416332813,
3.908566625039037,
10.394488198525945
],
[
2.441833389665872,
4.977314502498047,
7.387292173999332
],
[
... | [
[
3.2619469996165145,
0,
-0.00005001818250818368
],
[
-0.000493026896727826,
7.9662779050157795,
4.594520366179206
],
[
0,
0,
9.204363639013804
]
] | [
19,
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.302483 | 0 | 0 | 147 | 147 | [
"K",
"S",
"V"
] |
mp-1111223 | mp-1111223 | K2NaSmCl6 | # generated using pymatgen
data_K2NaSmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67432041
_cell_length_b 7.67432041
_cell_length_c 7.67432041
_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_K2NaSmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85312801
_cell_length_b 10.85312801
_cell_length_c 10.85312801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.2153854772804693,
1.5665140939272162,
3.8371602050000018
],
[
6.646156431841408,
4.699542281781649,
11.511480614999998
],
[
4.4307709545609395,
3.1330281878544333,
7.674320409999999
],
[
0,
0,
0
],
[
3.3121519347467556,
4.714994376804146,
... | [
[
6.646156431841409,
0,
3.837160204999999
],
[
2.2153854772804684,
6.266056375708865,
3.8371602049999987
],
[
0,
0,
7.674320409999999
]
] | [
19,
19,
11,
62,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.408293 | 4.8914 | 0.05198 | 225 | 225 | [
"Cl",
"K",
"Na",
"Sm"
] |
mp-1113292 | mp-1113292 | Cs2TlHgCl6 | # generated using pymatgen
data_Cs2TlHgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76831752
_cell_length_b 7.76831752
_cell_length_c 7.76831752
_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_Cs2TlHgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98605999
_cell_length_b 10.98605999
_cell_length_c 10.98605999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2425201056612436,
1.5857011736602409,
3.884158760000002
],
[
6.727560316983729,
4.757103520980715,
11.652476279999998
],
[
0,
0,
0
],
[
4.485040211322486,
3.171402347320478,
7.76831752
],
[
3.382908854993156,
4.730051458958071,
5.859370... | [
[
6.7275603169837295,
0,
3.884158759999999
],
[
2.242520105661242,
6.342804694640952,
3.8841587599999987
],
[
0,
0,
7.768317519999999
]
] | [
55,
55,
81,
80,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.597101 | 0 | 0.022597 | 225 | 225 | [
"Cl",
"Cs",
"Hg",
"Tl"
] |
mp-1245418 | mp-1245418 | CdSnN2 | # generated using pymatgen
data_CdSnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13445800
_cell_length_b 7.25593000
_cell_length_c 5.81508300
_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_CdSnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81508300
_cell_length_b 6.13445800
_cell_length_c 7.25593000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.801510596278,
3.5787507803300005,
6.35448953645
],
[
2.8939690962779996,
2.5557072196700004,
0.9014404635500003
],
[
2.8939690962779996,
5.62293621967,
2.726524536450001
],
[
5.801510596277999,
0.5115217803300002,
4.529405463550001
],
[
5.81317... | [
[
5.815083,
0,
3.560711391363094e-16
],
[
-3.756272177101937e-16,
6.134458,
3.756272177101937e-16
],
[
0,
0,
7.25593
]
] | [
48,
48,
48,
48,
50,
50,
50,
50,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | 0.056398 | 0 | 0.056398 | 33 | 33 | [
"Cd",
"N",
"Sn"
] |
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