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-998744 | mp-998744 | TlGeCl3 | # generated using pymatgen
data_TlGeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32810371
_cell_length_b 5.32810371
_cell_length_c 5.32192970
_cell_angle_alpha 89.22621218
_cell_angle_beta 89.22621218
_cell_angle_gamma 89.16190864
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlGeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58998400
_cell_length_b 7.47976600
_cell_length_c 5.32192970
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.08641691
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.274234596784004,
0.058123571312651175,
0.13020846073143766
],
[
2.870724265849773,
2.767403278650102,
2.846705472566609
],
[
2.8531898660249966,
5.220419350980091,
2.7942621378087753
],
[
5.326807190753994,
2.646835888904044,
2.7575440739384183
],
... | [
[
5.3214443768019715,
0,
0.071871248387416
],
[
0.07090861769372828,
5.32706180117787,
0.07793381091751216
],
[
0,
0,
5.32810371
]
] | [
81,
32,
17,
17,
17
] | [
1,
1,
1
] | -1.253065 | 2.4098 | 0.032765 | 8 | 8 | [
"Cl",
"Ge",
"Tl"
] |
mp-861656 | mp-861656 | Ti2CrIr | # generated using pymatgen
data_Ti2CrIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34079559
_cell_length_b 4.34079559
_cell_length_c 4.34079559
_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_Ti2CrIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13881199
_cell_length_b 6.13881199
_cell_length_c 6.13881199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7592392535754606,
2.658183568305863,
6.511193384999999
],
[
1.2530797511918204,
0.8860611894352884,
2.170397795000001
],
[
2.5061595023836407,
1.7721223788705753,
4.34079559
],
[
0,
0,
0
]
] | [
[
3.7592392535754606,
0,
2.1703977949999995
],
[
1.2530797511918192,
3.5442447577411507,
2.170397795
],
[
0,
0,
4.340795589999999
]
] | [
22,
22,
24,
77
] | [
1,
1,
1
] | -0.56137 | 0 | 0 | 225 | 225 | [
"Ti",
"Cr",
"Ir"
] |
mp-1222671 | mp-1222671 | Li2CdIn | # generated using pymatgen
data_Li2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81214590
_cell_length_b 4.81214590
_cell_length_c 4.81214590
_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_Li2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80540200
_cell_length_b 6.80540200
_cell_length_c 6.80540200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.167440596117132,
2.9468255057065305,
7.2182188499999995
],
[
0,
0,
0
],
[
1.389146865372377,
0.9822751685688436,
2.4060729499999995
],
[
2.778293730744754,
1.9645503371376871,
4.812145899999999
]
] | [
[
4.167440596117131,
0,
2.4060729499999995
],
[
1.389146865372378,
3.9291006742753742,
2.4060729499999995
],
[
0,
0,
4.8121459
]
] | [
3,
3,
48,
49
] | [
1,
1,
1
] | -0.289977 | 0 | 0 | 216 | 216 | [
"Cd",
"In",
"Li"
] |
mp-1216529 | mp-1216529 | Tm2SbTe | # generated using pymatgen
data_Tm2SbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47644073
_cell_length_b 7.47644073
_cell_length_c 7.47643980
_cell_angle_alpha 33.70259149
_cell_angle_beta 33.70259149
_cell_angle_gamma 33.70259059
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm2SbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33467192
_cell_length_b 4.33467192
_cell_length_c 21.13542786
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5302546361230016,
0.9375795992515275,
2.424343290874512
],
[
4.502254928043552,
2.758509774463436,
7.565240005481795
],
[
0,
0,
0
],
[
3.0162547820832764,
1.8480446868574818,
4.994791648178152
]
] | [
[
4.148542805266549,
0,
1.2565717481781542
],
[
1.8839667589000038,
3.6960893737149636,
1.2565717481781544
],
[
0,
0,
7.4764398
]
] | [
69,
69,
51,
52
] | [
1,
1,
1
] | -1.323034 | 0 | 0 | 166 | 166 | [
"Sb",
"Te",
"Tm"
] |
mp-21857 | mp-21857 | Cs(WO3)2 | # generated using pymatgen
data_Cs(WO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44280516
_cell_length_b 7.44280516
_cell_length_c 7.44280516
_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_Cs(WO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.52571600
_cell_length_b 10.52571600
_cell_length_c 10.52571600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
6.445658343977903,
4.557768724238428,
11.164207739999998
],
[
3.2228291719889515,
2.2788843621192143,
9.303506449999999
],
[
6.445658343977902,
2.2788843621192147,
7.44280516
],
[
3.222829171988951,
2.2788843621192134,
5.5821... | [
[
6.445658343977904,
0,
3.721402579999999
],
[
2.148552781325966,
6.077024965651236,
3.7214025800000003
],
[
0,
0,
7.442805159999999
]
] | [
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55,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.225517 | 0 | 0.004995 | 227 | 227 | [
"Cs",
"O",
"W"
] |
mp-1228788 | mp-1228788 | Al4Ni12C | # generated using pymatgen
data_Al4Ni12C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67037900
_cell_length_b 3.67037900
_cell_length_c 14.04846100
_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_Al4Ni12C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67037900
_cell_length_b 3.67037900
_cell_length_c 14.04846100
_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,
12.104280433748999
],
[
0,
0,
1.9441805662509997
],
[
0,
0,
5.314223730158
],
[
0,
0,
8.734237269842
],
[
1.8351894999999998,
1.8351895,
12.199978550081
],
[
1.8351894999999998,
1.8351895,
1.8484824499190002
],
[... | [
[
3.670379,
0,
2.2474589470038314e-16
],
[
-2.2474589470038314e-16,
3.670379,
2.2474589470038314e-16
],
[
0,
0,
14.048461
]
] | [
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
6
] | [
1,
1,
1
] | -0.370374 | 0 | 0.038186 | 123 | 123 | [
"Al",
"C",
"Ni"
] |
mp-616501 | mp-616501 | InCu6ClO8 | # generated using pymatgen
data_InCu6ClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52287338
_cell_length_b 6.52287338
_cell_length_c 6.52287338
_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_InCu6ClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22473600
_cell_length_b 9.22473600
_cell_length_c 9.22473600
_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
],
[
3.7659827018328444,
2.66295190629724,
3.261436690000001
],
[
4.707478377291055,
5.32590381259448,
8.153591725000002
],
[
4.707478377291055,
5.32590381259448,
11.415028415000002
],
[
1.3445004151560668e-15,
2.550568196511552e-16,
... | [
[
5.648974052749266,
0,
3.2614366900000014
],
[
1.8829913509164222,
5.32590381259448,
3.261436690000001
],
[
0,
0,
6.52287338
]
] | [
49,
29,
29,
29,
29,
29,
29,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.170033 | 0 | 0 | 225 | 225 | [
"Cl",
"Cu",
"In",
"O"
] |
mp-14128 | mp-14128 | K2HfF6 | # generated using pymatgen
data_K2HfF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71594548
_cell_length_b 6.71594548
_cell_length_c 6.96574223
_cell_angle_alpha 89.94474395
_cell_angle_beta 89.94474395
_cell_angle_gamma 120.67860419
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2HfF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64694201
_cell_length_b 11.67192601
_cell_length_c 6.96574223
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.11165941
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.538959985438474,
3.997815572674643,
0.03047807975881054
],
[
6.754898780299744,
3.9978155726746434,
3.478300462620283
],
[
3.21549529400392,
1.8381474314443578,
3.506872337914037
],
[
3.431434088865189,
1.838147431444357,
6.954694720775509
],
[
... | [
[
6.646929382869109,
0,
0.012953713689548252
],
[
3.323464691434554,
5.835963004119001,
0.006476856844772526
],
[
0,
0,
6.96574223
]
] | [
19,
19,
19,
19,
72,
72,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.733482 | 6.4674 | 0 | 15 | 15 | [
"F",
"Hf",
"K"
] |
mp-10690 | mp-10690 | EuCoGe3 | # generated using pymatgen
data_EuCoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84696802
_cell_length_b 5.84696802
_cell_length_c 5.84696802
_cell_angle_alpha 136.41681955
_cell_angle_beta 136.41681955
_cell_angle_gamma 63.33657978
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_EuCoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34115800
_cell_length_b 4.34115800
_cell_length_c 9.95273000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00228258908921748,
0.0026819225286803853,
0.005709310042220156
],
[
1.158292044072809,
1.3609324352177103,
2.897169898115869
],
[
0.5209943403225079,
2.9802127963955134,
1.3031334615270256
],
[
2.858619257043399,
0.9906560243774234,
1.3031334618152237
... | [
[
4.030940264805075,
0,
-1.6115748133170271
],
[
-0.6443095686367073,
3.979113544036181,
-1.6115748138934234
],
[
0,
0,
5.84696802
]
] | [
63,
27,
32,
32,
32
] | [
1,
1,
1
] | -0.485626 | 0 | 0 | 107 | 107 | [
"Co",
"Eu",
"Ge"
] |
mp-1183818 | mp-1183818 | DyLuRu2 | # generated using pymatgen
data_DyLuRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76304158
_cell_length_b 4.76304158
_cell_length_c 4.76304158
_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_DyLuRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73595800
_cell_length_b 6.73595800
_cell_length_c 6.73595800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.749943338374382,
1.9445035824432957,
4.763041580000001
],
[
0,
0,
0
],
[
4.1249150075615715,
2.9167553736649445,
7.144562370000001
],
[
1.3749716691871916,
0.9722517912216474,
2.381520790000001
]
] | [
[
4.124915007561571,
0,
2.3815207900000006
],
[
1.37497166918719,
3.889007164886593,
2.38152079
],
[
0,
0,
4.763041579999999
]
] | [
66,
71,
44,
44
] | [
1,
1,
1
] | -0.393539 | 0 | 0.010864 | 225 | 225 | [
"Dy",
"Lu",
"Ru"
] |
mp-974744 | mp-974744 | NdZn2Ag | # generated using pymatgen
data_NdZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84477747
_cell_length_b 4.84477747
_cell_length_c 4.84477747
_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_NdZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85155000
_cell_length_b 6.85155000
_cell_length_c 6.85155000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7971335764683345,
1.9778721198053395,
4.84477747
],
[
1.3985667882341668,
0.9889360599026689,
2.422388735
],
[
4.1957003647025015,
2.9668081797080093,
7.267166205000001
],
[
0,
0,
0
]
] | [
[
4.1957003647025015,
0,
2.4223887350000006
],
[
1.3985667882341672,
3.955744239610679,
2.4223887350000006
],
[
0,
0,
4.84477747
]
] | [
60,
30,
30,
47
] | [
1,
1,
1
] | -0.293195 | 0 | 0.024455 | 225 | 225 | [
"Ag",
"Nd",
"Zn"
] |
mp-862844 | mp-862844 | PaAl3 | # generated using pymatgen
data_PaAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29391724
_cell_length_b 6.29391724
_cell_length_c 4.58135400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999201
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PaAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29391724
_cell_length_b 6.29391724
_cell_length_c 4.58135400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1453385000000018,
3.6337951053372355,
-5.067392736219536e-7
],
[
3.4360155000000008,
1.816897552668618,
3.146958366630363
],
[
3.4360155000000017,
4.641520980846911,
-1.7454266293066423
],
[
3.4360155000000003,
1.6183488050105435,
0.0000029212769646741... | [
[
4.581354,
0,
2.805270255930462e-16
],
[
2.0868351297912144e-15,
5.4506926580058535,
-3.14695938010891
],
[
0,
0,
6.293917239999999
]
] | [
91,
91,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.264985 | 0 | 0 | 194 | 194 | [
"Pa",
"Al"
] |
mp-1109 | mp-1109 | Sr5Al9 | # generated using pymatgen
data_Sr5Al9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.38318165
_cell_length_b 12.38318165
_cell_length_c 12.38318275
_cell_angle_alpha 27.40278658
_cell_angle_beta 27.40278658
_cell_angle_gamma 27.40278329
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr5Al9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86620447
_cell_length_b 5.86620447
_cell_length_c 35.73306174
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.189765912144411,
2.5148514975329226,
7.581072110269748
],
[
1.8167076381012894,
1.0904546984392605,
4.931536424452624
],
[
6.562824186187534,
3.939248296626586,
10.230607796086874
],
[
2.6551216947805076,
1.5937016316105737,
1.4925873642337057
],
[... | [
[
5.699272215661637,
0,
1.3894807352697478
],
[
2.6802596086271864,
5.029702995065846,
1.3894807352697478
],
[
0,
0,
12.38318275
]
] | [
38,
38,
38,
38,
38,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.266729 | 0 | 0 | 166 | 166 | [
"Al",
"Sr"
] |
mp-4240 | mp-4240 | RbCeTe2 | # generated using pymatgen
data_RbCeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95883409
_cell_length_b 8.95883409
_cell_length_c 8.95883410
_cell_angle_alpha 30.43231335
_cell_angle_beta 30.43231335
_cell_angle_gamma 30.43231129
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbCeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70269416
_cell_length_b 4.70269416
_cell_length_c 25.61250430
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.3194427131094395,
2.0110608749041963,
5.713692278176614
],
[
0,
0,
0
],
[
1.761648164503458,
1.0672820726769063,
2.482110854432798
],
[
4.877237261715421,
2.9548396771314858,
8.945273701920428
]
] | [
[
4.537829711203445,
0,
1.2342752281766143
],
[
2.1010557150154336,
4.0221217498083925,
1.2342752281766143
],
[
0,
0,
8.9588341
]
] | [
37,
58,
52,
52
] | [
1,
1,
1
] | -1.556492 | 0 | 0 | 166 | 166 | [
"Ce",
"Rb",
"Te"
] |
mp-756098 | mp-756098 | BaSrI4 | # generated using pymatgen
data_BaSrI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.20986762
_cell_length_b 12.20986762
_cell_length_c 8.30069600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.80446730
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaSrI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36053200
_cell_length_b 23.57683401
_cell_length_c 8.30069600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.987891561791209,
0.857893532992,
6.278946107397195
],
[
1.1530925951485866,
5.008241532992,
4.274213650805033
],
[
3.589632456145117,
0.0444087236,
1.0959641145721948
],
[
2.5513517007946795,
4.1947567236,
9.457195643630033
],
[
5.5332048139433... | [
[
6.140984156939796,
0,
-1.6567078617977722
],
[
1.3348537245680258e-15,
8.300696,
5.08271039354762e-16
],
[
0,
0,
12.20986762
]
] | [
56,
56,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.937493 | 3.6205 | 0.068948 | 36 | 36 | [
"Ba",
"I",
"Sr"
] |
mp-1213022 | mp-1213022 | ErRhO3 | # generated using pymatgen
data_ErRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27961400
_cell_length_b 5.76799500
_cell_length_c 7.64664200
_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_ErRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27961400
_cell_length_b 5.76799500
_cell_length_c 7.64664200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.15545295461599987,
2.402018069805,
1.9116605000000002
],
[
5.124161045384,
3.365976930195,
5.734981500000001
],
[
2.7952599546159997,
0.481979430195,
5.7349815
],
[
2.4843540453839994,
5.286015569805,
1.9116605000000004
],
[
0,
0,
0
]... | [
[
5.279614,
0,
3.232831192916777e-16
],
[
-3.531878307123969e-16,
5.767995,
3.531878307123969e-16
],
[
0,
0,
7.646642
]
] | [
68,
68,
68,
68,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.596619 | 0.9962 | 0 | 62 | 62 | [
"Er",
"O",
"Rh"
] |
mp-1120781 | mp-1120781 | Ni3Se4 | # generated using pymatgen
data_Ni3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06502063
_cell_length_b 7.06502063
_cell_length_c 7.06502063
_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_Ni3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99144799
_cell_length_b 9.99144799
_cell_length_c 9.99144799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.07899156256076,
2.8842825942894232,
7.065020629999999
],
[
6.11848734384114,
2.1632119457170678,
10.597530944999999
],
[
4.078991562560759,
5.047494540006493,
10.597530944999999
],
[
7.138235234481328,
5.047494540006492,
12.363786102499997
],
[
... | [
[
6.11848734384114,
0,
3.5325103149999992
],
[
2.0394957812803782,
5.768565188578849,
3.532510314999999
],
[
0,
0,
7.065020629999999
]
] | [
28,
28,
28,
28,
28,
28,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.576998 | 0 | 0 | 227 | 227 | [
"Ni",
"Se"
] |
mp-1226226 | mp-1226226 | CrRe5B2 | # generated using pymatgen
data_CrRe5B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88769755
_cell_length_b 4.88769755
_cell_length_c 7.21217200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.37005165
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrRe5B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90939600
_cell_length_b 9.33240399
_cell_length_c 7.21217200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.7779736907012738e-16,
3.9674942419996557,
7.212172000000001
],
[
-2.1258640945814961e-16,
1.2312987180444388,
5.898705659704
],
[
1.454697998750728,
3.38845590384245,
5.017558545604001
],
[
-2.1258640945814961e-16,
1.2312987180444388,
1.313466340296
... | [
[
2.909395997501455,
0,
8.241648096252919e-16
],
[
-1.4546979987507278,
4.6662019965606545,
2.9928515799039303e-16
],
[
0,
0,
7.212172
]
] | [
24,
75,
75,
75,
75,
75,
5,
5
] | [
1,
1,
1
] | -0.207268 | 0 | 0.026635 | 38 | 38 | [
"B",
"Cr",
"Re"
] |
mp-1180659 | mp-1180659 | KSe3 | # generated using pymatgen
data_KSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51877385
_cell_length_b 6.51877385
_cell_length_c 8.12006694
_cell_angle_alpha 81.19971892
_cell_angle_beta 81.19971892
_cell_angle_gamma 59.70986882
_symmetry_Int_Tables_number 1
_chemical_formula_structural KS... | # generated using pymatgen
data_KSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.30731601
_cell_length_b 6.49016600
_cell_length_c 8.12006694
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.16020565
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.11251676292814634,
1.1900027752419675,
5.7332090453315905
],
[
3.13256623906612,
4.374996617949886,
1.3895462225287483
],
[
-1.0950240532759472,
2.0846877276854205,
2.567553272638297
],
[
2.1500589487183204,
3.480311665506432,
4.555201995222041
],
... | [
[
6.490166003988535,
0,
3.9740805113597636e-16
],
[
-3.2450830019942676,
5.564999393191852,
-0.9973116721396602
],
[
0,
0,
8.12006694
]
] | [
19,
19,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.800936 | 0.7749 | 0 | 5 | 5 | [
"K",
"Se"
] |
mp-1224417 | mp-1224417 | Ge2Bi2Te5 | # generated using pymatgen
data_Ge2Bi2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.22754432
_cell_length_b 19.22754432
_cell_length_c 19.22754488
_cell_angle_alpha 12.91050565
_cell_angle_beta 12.91050565
_cell_angle_gamma 12.91050420
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ge2Bi2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32339827
_cell_length_b 4.32339827
_cell_length_c 57.19450052
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.80525659927926,
3.3802711367270395,
6.374321764092359
],
[
3.243539329147529,
1.8886404395143523,
9.787876196025131
],
[
0.6583890576368768,
0.3833652294617187,
13.408537367480939
],
[
4.463800684634385,
2.5991713469212256,
18.230445365309453
],
[
... | [
[
4.2959879753438255,
0,
0.48606820676889867
],
[
2.120496520527656,
3.7361754764369466,
0.48606820676889867
],
[
0,
0,
19.22754488
]
] | [
32,
32,
83,
83,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.386152 | 0.0711 | 0.019341 | 160 | 160 | [
"Bi",
"Ge",
"Te"
] |
mp-1189241 | mp-1189241 | GdAs2Au | # generated using pymatgen
data_GdAs2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04655659
_cell_length_b 4.04655659
_cell_length_c 20.50421900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.13890690
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdAs2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71575401
_cell_length_b 5.72962801
_cell_length_c 20.50421900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9857279464990265,
1.0634036208007682,
7.848379402411
],
[
1.0706390359197095,
2.983141077120288,
12.655839597588999
],
[
0.9673548477083944,
3.086675969761297,
2.4037300975890004
],
[
3.089012134710341,
0.9598687281597601,
18.100488902411
],
[
... | [
[
4.04655659,
0,
2.477801287756064e-16
],
[
0.009810392418736328,
4.046544697921057,
2.477801287756064e-16
],
[
0,
0,
20.504219
]
] | [
64,
64,
64,
64,
33,
33,
33,
33,
33,
33,
33,
33,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.756019 | 0 | 0.010305 | 64 | 64 | [
"As",
"Au",
"Gd"
] |
mp-1104538 | mp-1104538 | Tm(FeSn)6 | # generated using pymatgen
data_Tm(FeSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41199598
_cell_length_b 5.41199598
_cell_length_c 8.91623600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999978
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tm(FeSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41199598
_cell_length_b 5.41199598
_cell_length_c 8.91623600
_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
],
[
2.7059979989982517,
4.4885824732479863e-17,
2.1900148025560005
],
[
1.3529989994991256,
2.343462999332058,
2.1900148025560005
],
[
-1.3529989994991252,
2.3434629993320577,
2.190014802556
],
[
2.7059979989982517,
4.488582473247986... | [
[
5.411995997996503,
0,
1.5330936920282193e-15
],
[
-2.705997998998251,
4.686925998664116,
3.313891776952672e-16
],
[
0,
0,
8.916236
]
] | [
69,
26,
26,
26,
26,
26,
26,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.10487 | 0 | 0.021206 | 191 | 191 | [
"Fe",
"Sn",
"Tm"
] |
mp-756354 | mp-756354 | SrSc2O4 | # generated using pymatgen
data_SrSc2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50941625
_cell_length_b 5.50941625
_cell_length_c 10.68560000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.12450481
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrSc2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21014400
_cell_length_b 10.54085600
_cell_length_c 10.68560000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.3217230673877345e-16,
1.1587984632533264,
8.0142
],
[
1.605071999817377,
4.111629535606567,
2.6714000000000024
],
[
-1.1083189929261652e-16,
3.841636050080972,
6.096797307200001
],
[
1.6050719998173772,
1.4287919487789218,
4.588802692800001
],
[
... | [
[
3.2101439996347554,
0,
9.093597848490985e-16
],
[
-1.605071999817378,
5.270427998859894,
3.373544487866457e-16
],
[
0,
0,
10.6856
]
] | [
38,
38,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.712252 | 2.7684 | 0.025978 | 63 | 63 | [
"O",
"Sc",
"Sr"
] |
mp-865981 | mp-865981 | TmMgHg2 | # generated using pymatgen
data_TmMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04880040
_cell_length_b 5.04880040
_cell_length_c 5.04880040
_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_TmMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14008200
_cell_length_b 7.14008200
_cell_length_c 7.14008200
_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
],
[
2.9149262700246896,
2.0611641321932677,
5.0488004
],
[
4.372389405037034,
3.0917461982899015,
7.5732006
],
[
1.4574631350123448,
1.0305820660966338,
2.5244002000000005
]
] | [
[
4.372389405037035,
0,
2.5244002000000005
],
[
1.457463135012344,
4.122328264386535,
2.5244002
],
[
0,
0,
5.048800399999999
]
] | [
69,
12,
80,
80
] | [
1,
1,
1
] | -0.436368 | 0 | 0 | 225 | 225 | [
"Hg",
"Mg",
"Tm"
] |
mp-39712 | mp-39712 | NaCaTaTiO6 | # generated using pymatgen
data_NaCaTaTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55056900
_cell_length_b 5.45648400
_cell_length_c 9.48649744
_cell_angle_alpha 54.81666325
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaCaTaTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45648400
_cell_length_b 5.55056900
_cell_length_c 9.48649744
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.18333675
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.432394928577468,
1.2551501679700001,
5.8089140168349225
],
[
2.7041550133027106,
4.29541883203,
1.9355672767364167
],
[
2.798175617262909,
3.9129457739470004,
5.811565741556391
],
[
0.06993570198815222,
1.6376232260530001,
1.9382190014578844
],
[
... | [
[
5.456479830549513,
0,
-0.006745447528384453
],
[
-3.398743279648263e-16,
5.550569,
3.398743279648263e-16
],
[
0,
0,
7.753438927725398
]
] | [
11,
11,
20,
20,
73,
73,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.299936 | 2.4439 | 0.012439 | 7 | 7 | [
"Ca",
"Na",
"O",
"Ta",
"Ti"
] |
mp-865032 | mp-865032 | Mn2PtRh | # generated using pymatgen
data_Mn2PtRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36695147
_cell_length_b 4.36695147
_cell_length_c 4.36695147
_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_Mn2PtRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17580200
_cell_length_b 6.17580200
_cell_length_c 6.17580200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.781890910113797,
2.67420070824923,
6.550427205
],
[
1.2606303033712658,
0.8914002360830766,
2.183475734999999
],
[
2.5212606067425316,
1.7828004721661532,
4.366951469999999
],
[
0,
0,
0
]
] | [
[
3.781890910113798,
0,
2.1834757350000005
],
[
1.260630303371265,
3.5656009443323065,
2.183475735000001
],
[
0,
0,
4.366951469999999
]
] | [
25,
25,
78,
45
] | [
1,
1,
1
] | -0.281634 | 0 | 0 | 225 | 225 | [
"Mn",
"Pt",
"Rh"
] |
mp-754553 | mp-754553 | Zn3N2 | # generated using pymatgen
data_Zn3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40521300
_cell_length_b 5.90000100
_cell_length_c 12.02051100
_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_Zn3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40521300
_cell_length_b 5.90000100
_cell_length_c 12.02051100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.55390975,
0.530185889862,
0.9235599011520003
],
[
2.55390975,
2.419814610138,
6.933815401152001
],
[
2.5539097499999994,
4.431237051057,
2.9665779712230007
],
[
2.55390975,
0.44822307596999994,
5.032182581463
],
[
2.5539097499999994,
4.4187... | [
[
3.405213,
0,
2.0850916004324778e-16
],
[
-3.612708669808091e-16,
5.900001,
3.612708669808091e-16
],
[
0,
0,
12.020511
]
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.021981 | 0.2182 | 0.009962 | 62 | 62 | [
"Zn",
"N"
] |
mp-20332 | mp-20332 | GdMgPd | # generated using pymatgen
data_GdMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53384821
_cell_length_b 7.53384821
_cell_length_c 4.09600300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000185
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53384821
_cell_length_b 7.53384821
_cell_length_c 4.09600300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3414343859579783e-31,
3.35635125878907e-16,
3.1120368154975404
],
[
1.0318386563095315e-15,
2.6951028894916513,
5.977829889272306
],
[
1.4661124524737168e-15,
3.829400926995592,
2.2109058208971932
],
[
2.0480015,
1.0513110147650537e-16,
5.7044641199513... | [
[
4.096003,
0,
2.508078481623978e-16
],
[
2.4979511087832484e-15,
6.524503816487244,
-3.7669238943329626
],
[
0,
0,
7.533848210000001
]
] | [
64,
64,
64,
12,
12,
12,
46,
46,
46
] | [
1,
1,
1
] | -0.684002 | 0 | 0 | 189 | 189 | [
"Gd",
"Mg",
"Pd"
] |
mp-1209303 | mp-1209303 | RbAl(SO4)2 | # generated using pymatgen
data_RbAl(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94203984
_cell_length_b 4.94203984
_cell_length_c 8.42441300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999784
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_RbAl(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94203984
_cell_length_b 4.94203984
_cell_length_c 8.42441300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
4.2122065
],
[
0,
0,
0
],
[
-1.1885277946007587e-15,
2.8532880009181016,
1.6723976199340003
],
[
2.471020000674816,
1.426644000459051,
6.752015380066001
],
[
-0.2524245771489353,
1.4749758459066018,
1.1736386726820005
],
[
1... | [
[
4.942040001349634,
0,
1.3999659930689311e-15
],
[
-2.4710200006748186,
4.279932001377153,
3.026126635657349e-16
],
[
0,
0,
8.424413
]
] | [
37,
13,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.404177 | 5.4928 | 0 | 150 | 150 | [
"Al",
"O",
"Rb",
"S"
] |
mp-995393 | mp-995393 | LiS4 | # generated using pymatgen
data_LiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.21087100
_cell_length_b 12.84885850
_cell_length_c 12.92943907
_cell_angle_alpha 84.10426525
_cell_angle_beta 87.71993767
_cell_angle_gamma 88.25927070
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.21087100
_cell_length_b 12.84885850
_cell_length_c 12.92943907
_cell_angle_alpha 84.10426525
_cell_angle_beta 87.71993767
_cell_angle_gamma 88.25927070
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.01585808264805,
4.06368160579288,
7.5963101993883635
],
[
6.504958120792386,
6.157123928090725,
6.912878260709203
],
[
5.7859000000096765,
3.7905089237807577,
6.9412229588777015
],
[
5.314232990836002,
4.585279040110493,
8.794330240324253
],
[
... | [
[
12.201203648532339,
0,
0.4857984208312375
],
[
0.3380669928577539,
12.776422151074415,
1.3198153199964424
],
[
0,
0,
12.92943907
]
] | [
3,
3,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.628206 | 2.1585 | 0 | 1 | 1 | [
"Li",
"S"
] |
mp-977579 | mp-977579 | MgSbPd2 | # generated using pymatgen
data_MgSbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63343032
_cell_length_b 4.63343032
_cell_length_c 4.63343032
_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_MgSbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55266000
_cell_length_b 6.55266000
_cell_length_c 6.55266000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6751122425233747,
1.8915900071234304,
4.633430320000001
],
[
0,
0,
0
],
[
4.012668363785061,
2.837385010685145,
6.9501454800000015
],
[
1.337556121261687,
0.9457950035617145,
2.31671516
]
] | [
[
4.012668363785061,
0,
2.3167151600000007
],
[
1.3375561212616873,
3.78318001424686,
2.3167151600000007
],
[
0,
0,
4.63343032
]
] | [
12,
51,
46,
46
] | [
1,
1,
1
] | -0.611853 | 0 | 0.027841 | 225 | 225 | [
"Mg",
"Pd",
"Sb"
] |
mp-1225295 | mp-1225295 | Dy2ZnCuSi2 | # generated using pymatgen
data_Dy2ZnCuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01482200
_cell_length_b 4.07458701
_cell_length_c 7.05699106
_cell_angle_alpha 90.07890010
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy2ZnCuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01482200
_cell_length_b 4.07458701
_cell_length_c 7.05699106
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.494932664654792e-16,
4.074534251658292,
0.018333462396355173
],
[
-1.2472592504312469e-16,
2.036928935427974,
3.5013439224188625
],
[
2.007411,
2.03821242911917,
5.890754643984828
],
[
2.007411,
0.0005663670573851912,
2.3449597224107315
],
[
2... | [
[
4.014822,
0,
2.458369455723187e-16
],
[
-2.4949626042060426e-16,
4.074583146656052,
-0.00561097560193205
],
[
0,
0,
7.05699106
]
] | [
66,
66,
30,
29,
14,
14
] | [
1,
1,
1
] | -0.614662 | 0 | 0.011236 | 25 | 25 | [
"Cu",
"Dy",
"Si",
"Zn"
] |
mp-1224054 | mp-1224054 | Ho4Cu5P7 | # generated using pymatgen
data_Ho4Cu5P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.26611262
_cell_length_b 10.26611262
_cell_length_c 10.26611262
_cell_angle_alpha 150.24344167
_cell_angle_beta 150.24344167
_cell_angle_gamma 42.58417430
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ho4Cu5P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27198600
_cell_length_b 5.27198600
_cell_length_c 19.13072399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.957974579919137,
3.174673386740266,
6.202399296434302
],
[
0.6831624908924789,
0.7332104181621568,
7.502906986899776
],
[
1.6048712345964906,
4.3493114342563,
0.7061126086213245
],
[
4.225193071159072,
1.9078586307320624,
0.7061304336735181
],
[
... | [
[
5.095234702077245,
0,
-1.3536689784211198
],
[
-0.35963401379365567,
5.082526934945394,
-1.3536689787644203
],
[
0,
0,
10.26611262
]
] | [
67,
67,
67,
67,
29,
29,
29,
29,
29,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.808267 | 0 | 0.046249 | 121 | 121 | [
"Cu",
"Ho",
"P"
] |
mp-13038 | mp-13038 | Dy2C(NO)2 | # generated using pymatgen
data_Dy2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73688582
_cell_length_b 3.73688582
_cell_length_c 8.20137600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999683
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73688582
_cell_length_b 3.73688582
_cell_length_c 8.20137600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.123074308598756e-16,
2.1574919996494866,
1.4520700235520003
],
[
1.8684429995255694,
1.078745999824743,
6.749305976448
],
[
0,
0,
4.100688
],
[
0,
0,
2.864634018912
],
[
0,
0,
5.336741981088
],
[
1.8684429995255694,
1.07874... | [
[
3.7368859990511383,
0,
1.0585736491850178e-15
],
[
-1.8684429995255694,
3.2362379994742296,
2.288182629121066e-16
],
[
0,
0,
8.201376
]
] | [
66,
66,
6,
7,
7,
8,
8
] | [
1,
1,
1
] | -2.493369 | 3.9838 | 0 | 164 | 164 | [
"C",
"Dy",
"N",
"O"
] |
mp-1277762 | mp-1277762 | SrLaCoO4 | # generated using pymatgen
data_SrLaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86865709
_cell_length_b 7.70154707
_cell_length_c 6.94108757
_cell_angle_alpha 106.11235543
_cell_angle_beta 106.19921996
_cell_angle_gamma 90.01056084
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrLaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.33101851
_cell_length_b 3.86865709
_cell_length_c 7.70154707
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.80103942
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9332085028545114,
1.8027627019430092,
5.762884655811763
],
[
1.9337373993045752,
1.8309858054669732,
1.9401947664810868
],
[
3.867280025785621,
4.5718811504335495,
3.8934808210451215
],
[
3.8665303323528604,
4.559591370332452,
7.6601316171136435
],
... | [
[
3.8686570242823692,
0,
0.0007130764021064435
],
[
1.9318909799631663,
6.380986553010251,
1.9270164155164315
],
[
0,
0,
7.70154707
]
] | [
38,
38,
57,
57,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.739593 | 0.1275 | 0.028272 | 8 | 8 | [
"Co",
"La",
"O",
"Sr"
] |
mp-865470 | mp-865470 | Ac2CuSn | # generated using pymatgen
data_Ac2CuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62028834
_cell_length_b 5.62028834
_cell_length_c 5.62028834
_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_Ac2CuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94828799
_cell_length_b 7.94828799
_cell_length_c 7.94828799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6224374930111578,
1.1472365533594917,
2.810144170000001
],
[
4.8673124790334725,
3.4417096600784745,
8.430432510000001
],
[
3.2448749860223156,
2.2944731067189834,
5.620288340000001
],
[
0,
0,
0
]
] | [
[
4.8673124790334725,
0,
2.8101441700000005
],
[
1.6224374930111576,
4.588946213437965,
2.8101441700000005
],
[
0,
0,
5.62028834
]
] | [
89,
89,
29,
50
] | [
1,
1,
1
] | -0.343934 | 0 | 0 | 225 | 225 | [
"Ac",
"Cu",
"Sn"
] |
mp-1331 | mp-1331 | YCd2 | # generated using pymatgen
data_YCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96849621
_cell_length_b 4.96849621
_cell_length_c 3.49470400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000283
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96849621
_cell_length_b 4.96849621
_cell_length_c 3.49470400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
1.7473520000000005,
1.4342812712542292,
2.4842481758431925
],
[
1.7473520000000011,
2.868562542508456,
1.4168638721771385e-7
]
] | [
[
3.494704,
0,
2.1398890337837259e-16
],
[
1.6473733141743273e-15,
4.302843813762684,
-2.484247892470418
],
[
0,
0,
4.968496209999999
]
] | [
39,
48,
48
] | [
1,
1,
1
] | -0.331801 | 0 | 0 | 191 | 191 | [
"Y",
"Cd"
] |
mp-760952 | mp-760952 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52305300
_cell_length_b 5.54126555
_cell_length_c 7.09795413
_cell_angle_alpha 72.68522388
_cell_angle_beta 72.55067448
_cell_angle_gamma 74.68904025
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52305300
_cell_length_b 5.54126555
_cell_length_c 7.09795413
_cell_angle_alpha 72.68522388
_cell_angle_beta 72.55067448
_cell_angle_gamma 74.68904025
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.20246925899941,
1.796770680692004,
2.2255163253391848
],
[
4.019727008652656,
3.6757222596895214,
4.577449429300685
],
[
2.2645766109909053,
1.516071176757082,
5.8258569021062785
],
[
4.081834360644152,
3.395022755754599,
8.177790006067779
],
[
... | [
[
5.268896090243523,
0,
1.6561547122855154
],
[
1.0154075294000384,
5.191793436446603,
1.6491974891214487
],
[
0,
0,
7.09795413
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.588784 | 0.4873 | 0.018195 | 2 | 2 | [
"F",
"O",
"V"
] |
mp-755972 | mp-755972 | Li3(NiO2)4 | # generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61196941
_cell_length_b 5.81709764
_cell_length_c 5.80219194
_cell_angle_alpha 119.62333297
_cell_angle_beta 89.99830636
_cell_angle_gamma 118.83684008
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19151716
_cell_length_b 5.61196941
_cell_length_c 5.80219194
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.35026545
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.12661556934321,
2.395155259910522,
7.0492970882537085
],
[
-0.7894513422251372,
2.395155259910522,
1.4339998906318407
],
[
1.6685821135590362,
2.395155259910522,
2.787374079442775
],
[
3.337165806020757,
4.790305729510524,
11.391837113788128
],
[
... | [
[
4.916066911568347,
0,
2.7067483776218677
],
[
-1.5789026844502745,
4.790310519821044,
2.8679997812636815
],
[
0,
0,
5.81709764
]
] | [
3,
3,
3,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.357727 | 0.2504 | 0.011883 | 12 | 12 | [
"Li",
"Ni",
"O"
] |
mp-757118 | mp-757118 | LiMn2F6 | # generated using pymatgen
data_LiMn2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73814400
_cell_length_b 4.73814400
_cell_length_c 9.60560600
_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_LiMn2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73814400
_cell_length_b 4.73814400
_cell_length_c 9.60560600
_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
],
[
2.369072,
2.369072,
4.802803
],
[
2.369072,
2.369072,
1.5937333307020003
],
[
0,
0,
3.209069669298
],
[
0,
0,
6.396536330701999
],
[
2.369072,
2.369072,
8.011872669298
],
[
1.4368848112959998,
3.30... | [
[
4.738144,
0,
2.9012764417496186e-16
],
[
-2.9012764417496186e-16,
4.738144,
2.9012764417496186e-16
],
[
0,
0,
9.605606
]
] | [
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.922064 | 0 | 0.02445 | 136 | 136 | [
"F",
"Li",
"Mn"
] |
mp-349 | mp-349 | Yb3Si5 | # generated using pymatgen
data_Yb3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90922889
_cell_length_b 6.90922889
_cell_length_c 4.23870800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000855
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90922889
_cell_length_b 6.90922889
_cell_length_c 4.23870800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.238708000000003,
5.983567223784202,
1.1335773491973855
],
[
1.521277766149932e-15,
3.9734895355967037,
4.6151340322987755
],
[
7.695720519406105e-16,
2.0100776881874993,
1.160519294307351
],
[
2.119354000000001,
1.9945224079280683,
3.4546147426339195
... | [
[
4.238708,
0,
2.5954600923601398e-16
],
[
2.2908498180905422e-15,
5.983567223784203,
-3.4546135520982437
],
[
0,
0,
6.90922889
]
] | [
70,
70,
70,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.369858 | 0 | 0.039743 | 189 | 189 | [
"Yb",
"Si"
] |
mp-1623 | mp-1623 | ErS | # generated using pymatgen
data_ErS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86385773
_cell_length_b 3.86385773
_cell_length_c 3.86385773
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErS... | # generated using pymatgen
data_ErS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46432000
_cell_length_b 5.46432000
_cell_length_c 5.46432000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErS... | [
[
0,
0,
0
],
[
2.2307993005259164,
1.577413312868082,
3.8638577299999994
]
] | [
[
3.346198950788875,
0,
1.9319288649999997
],
[
1.1153996502629573,
3.154826625736164,
1.9319288650000002
],
[
0,
0,
3.8638577299999994
]
] | [
68,
16
] | [
1,
1,
1
] | -2.201832 | 0 | 0 | 225 | 225 | [
"Er",
"S"
] |
mp-1102023 | mp-1102023 | HgPt2Se3 | # generated using pymatgen
data_HgPt2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55588307
_cell_length_b 7.55588307
_cell_length_c 5.50448900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000940
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_HgPt2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55588307
_cell_length_b 7.55588307
_cell_length_c 5.50448900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9024945151140018,
4.362390711221328,
7.156979977880426e-7
],
[
3.601994484886001,
2.181195355610665,
3.777941892848998
],
[
0,
0,
0
],
[
1.2526284397103738e-15,
3.271793033415996,
5.666912839273499
],
[
2.5052568794207467e-15,
6.54358606683... | [
[
5.504489,
0,
3.3705274173959077e-16
],
[
2.5052568794207467e-15,
6.54358606683199,
-3.777940461453003
],
[
0,
0,
7.555883070000001
]
] | [
80,
80,
78,
78,
78,
78,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.586258 | 0 | 0 | 164 | 164 | [
"Hg",
"Pt",
"Se"
] |
mp-559092 | mp-559092 | ScF3 | # generated using pymatgen
data_ScF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06874930
_cell_length_b 4.06874930
_cell_length_c 4.06874936
_cell_angle_alpha 89.82847603
_cell_angle_beta 89.82847603
_cell_angle_gamma 89.82849338
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | # generated using pymatgen
data_ScF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74546158
_cell_length_b 5.74546158
_cell_length_c 7.06834547
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
2.0463678747001772,
4.021654214413684,
0.06518891497862171
],
[
4.021812567881077,
0.047058733960900746,
2.0465551057903686
],
[
0.05313033561009939,
2.0343564741872924,
4.027921296602115
]
] | [
[
4.068731067971691,
0,
0.012180425790368533
],
[
0.012142784155878794,
4.068712948374584,
0.012180425790368533
],
[
0,
0,
4.06874936
]
] | [
21,
9,
9,
9
] | [
1,
1,
1
] | -4.296476 | 6.105 | 0.001956 | 155 | 155 | [
"Sc",
"F"
] |
mp-1913 | mp-1913 | ErPt3 | # generated using pymatgen
data_ErPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10293700
_cell_length_b 4.10293700
_cell_length_c 4.10293700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10293700
_cell_length_b 4.10293700
_cell_length_c 4.10293700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
0,
0,
0
],
[
-1.2561621660383108e-16,
2.0514685,
2.0514685
],
[
2.0514685,
2.0514685,
2.5123243320766217e-16
],
[
2.0514685,
0,
2.0514685
]
] | [
[
4.102937,
0,
2.5123243320766217e-16
],
[
-2.5123243320766217e-16,
4.102937,
2.5123243320766217e-16
],
[
0,
0,
4.102937
]
] | [
68,
78,
78,
78
] | [
1,
1,
1
] | -1.042606 | 0 | 0 | 221 | 221 | [
"Er",
"Pt"
] |
mp-1212572 | mp-1212572 | GdWC2 | # generated using pymatgen
data_GdWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42153000
_cell_length_b 5.75991600
_cell_length_c 10.84743500
_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_GdWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42153000
_cell_length_b 5.75991600
_cell_length_c 10.84743500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8553824999999998,
3.3666363425039996,
9.360197424325001
],
[
2.5661475,
2.3932796574959996,
1.4872375756750005
],
[
2.5661474999999996,
5.273237657496,
3.936479924325001
],
[
0.8553825,
0.48667834250399994,
6.910955075675001
],
[
0.855382499999... | [
[
3.42153,
0,
2.095082881343322e-16
],
[
-3.526931346378813e-16,
5.759916,
3.526931346378813e-16
],
[
0,
0,
10.847435
]
] | [
64,
64,
64,
64,
74,
74,
74,
74,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.241569 | 0 | 0 | 62 | 62 | [
"C",
"Gd",
"W"
] |
mp-16720 | mp-16720 | ThAl2 | # generated using pymatgen
data_ThAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69797392
_cell_length_b 5.69797392
_cell_length_c 5.69797392
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_ThAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05815200
_cell_length_b 8.05815200
_cell_length_c 8.05815200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.6448633882737336,
1.1630940559738385,
2.8489869600000004
],
[
3.289726776547467,
2.326188111947676,
5.697973920000001
],
[
4.9345901648212,
1.7446410839607571,
8.54696088
],
[
5.757021858958067,
4.070829195908434,
9.971454360000001
],
[
3.28972... | [
[
4.9345901648212,
0,
2.8489869600000004
],
[
1.6448633882737336,
4.652376223895352,
2.8489869600000004
],
[
0,
0,
5.69797392
]
] | [
90,
90,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.413485 | 0 | 0.034858 | 227 | 227 | [
"Th",
"Al"
] |
mp-1029719 | mp-1029719 | Ca3MoN3 | # generated using pymatgen
data_Ca3MoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50813059
_cell_length_b 7.50813059
_cell_length_c 5.09638200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000523
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3MoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50813059
_cell_length_b 7.50813059
_cell_length_c 5.09638200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8222865000000006,
0.6678702045651194,
5.260354023060066
],
[
3.8222865000000006,
1.6126964569255435,
1.7022810552258492
],
[
3.822286500000002,
4.221664821706571,
4.299561400242474
],
[
1.274095500000003,
5.834361278632116,
-1.506288134531681
],
[
... | [
[
5.096382,
0,
3.120633951766093e-16
],
[
2.4894239929746294e-15,
6.502231483197237,
-3.7540647014716164
],
[
0,
0,
7.50813059
]
] | [
20,
20,
20,
20,
20,
20,
42,
42,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.980758 | 0 | 0 | 176 | 176 | [
"Ca",
"Mo",
"N"
] |
mp-865237 | mp-865237 | Tm2ZnIr | # generated using pymatgen
data_Tm2ZnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86114982
_cell_length_b 4.86114982
_cell_length_c 4.86114982
_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_Tm2ZnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87470400
_cell_length_b 6.87470400
_cell_length_c 6.87470400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.20987923572215,
2.9768341555555735,
7.29172473
],
[
1.4032930785740498,
0.9922780518518569,
2.43057491
],
[
0,
0,
0
],
[
2.8065861571481,
1.9845561037037156,
4.8611498200000005
]
] | [
[
4.209879235722151,
0,
2.4305749100000007
],
[
1.4032930785740496,
3.969112207407431,
2.4305749100000003
],
[
0,
0,
4.86114982
]
] | [
69,
69,
30,
77
] | [
1,
1,
1
] | -0.691542 | 0 | 0.01624 | 225 | 225 | [
"Tm",
"Zn",
"Ir"
] |
mp-22072 | mp-22072 | YbF3 | # generated using pymatgen
data_YbF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14281400
_cell_length_b 6.49728300
_cell_length_c 7.15615400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14281400
_cell_length_b 6.49728300
_cell_length_c 7.15615400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
3.864694467738,
3.9861286014810005,
5.367115500000001
],
[
1.7932874677379997,
5.759795898519,
1.7890385000000004
],
[
2.3495265322620003,
0.737487101481,
5.3671155
],
[
0.27811953226199987,
2.511154398519,
1.7890385000000002
],
[
0.2986720325159... | [
[
4.142814,
0,
2.536741952281422e-16
],
[
-3.9784384145522564e-16,
6.497283,
3.9784384145522564e-16
],
[
0,
0,
7.156154
]
] | [
70,
70,
70,
70,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.415888 | 0 | 0 | 62 | 62 | [
"Yb",
"F"
] |
mp-20083 | mp-20083 | ScCuSi | # generated using pymatgen
data_ScCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97553200
_cell_length_b 6.55710200
_cell_length_c 7.23739800
_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_ScCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97553200
_cell_length_b 6.55710200
_cell_length_c 7.23739800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9816489999999995,
6.496527491724001,
1.4089766426400006
],
[
0.9938829999999997,
3.339125508276,
5.02767564264
],
[
2.981649,
3.217976491724,
2.20972235736
],
[
0.993883,
0.060574508276,
5.82842135736
],
[
0.9938829999999997,
4.310691311616... | [
[
3.975532,
0,
2.4343112693539375e-16
],
[
-4.0150669879913543e-16,
6.557102,
4.0150669879913543e-16
],
[
0,
0,
7.237398
]
] | [
21,
21,
21,
21,
29,
29,
29,
29,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.635788 | 0 | 0.009264 | 62 | 62 | [
"Sc",
"Cu",
"Si"
] |
mp-505680 | mp-505680 | Lu4Ge6Ru7 | # generated using pymatgen
data_Lu4Ge6Ru7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19684951
_cell_length_b 7.19684951
_cell_length_c 7.19684951
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Lu4Ge6Ru7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31020600
_cell_length_b 8.31020600
_cell_length_c 8.31020600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.696313697562401,
2.9381015091017737,
1.1994749180674278
],
[
5.088941092687203,
2.9381015091017733,
3.5984247542022847
],
[
1.325557243458415e-16,
2.2959324935019506e-16,
3.598424755
],
[
-9.556103247460253e-16,
5.8762030182035465,
-3.598424755
],
... | [
[
6.7852547902496045,
0,
-2.398949837730287
],
[
-3.3926273951248027,
5.876203018203547,
-2.398949836134857
],
[
0,
0,
7.19684951
]
] | [
71,
71,
71,
71,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.637444 | 0 | 0 | 229 | 229 | [
"Ge",
"Lu",
"Ru"
] |
mp-1079090 | mp-1079090 | Er3Sn7 | # generated using pymatgen
data_Er3Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.43013146
_cell_length_b 13.43013146
_cell_length_c 4.40965300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.03356570
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er3Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42546200
_cell_length_b 26.49318800
_cell_length_c 4.40965300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2048265,
0,
1.3500668579501309e-16
],
[
1.1521972579298093e-15,
3.009472595470837,
4.586184860228648
],
[
5.189665518016165e-16,
1.3555106166622248,
8.114813234042456
],
[
8.355819048657126e-16,
2.1824916060665305,
-0.36456668286444743
],
[
2.2... | [
[
4.409653,
0,
2.7001337159002618e-16
],
[
1.6711638097314252e-15,
4.364983212133062,
-0.7291333657288952
],
[
0,
0,
13.43013146
]
] | [
68,
68,
68,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.503973 | 0 | 0 | 65 | 65 | [
"Er",
"Sn"
] |
mp-675638 | mp-675638 | Pr2PbS4 | # generated using pymatgen
data_Pr2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57115249
_cell_length_b 7.57115249
_cell_length_c 7.57115249
_cell_angle_alpha 109.41294749
_cell_angle_beta 109.41294749
_cell_angle_gamma 109.58782989
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74870000
_cell_length_b 8.74870000
_cell_length_c 8.72982800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.393874402200755,
0.7724477535177394,
5.0087384320342005
],
[
1.8138556531183159,
1.591094062277869,
1.2231621870094598
],
[
4.074854407156706,
3.8622387675886998,
-3.750510293406546
],
[
0.87354963031231,
6.133383472899531,
2.5515222290602693
],
[
... | [
[
7.140714098247714,
0,
-2.516456277535454
],
[
-3.5626470518536695,
6.179582028141921,
-2.538239935115854
],
[
0,
0,
7.57115249
]
] | [
59,
59,
59,
59,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.87999 | 2.073 | 0.026817 | 122 | 122 | [
"Pb",
"Pr",
"S"
] |
mp-1219722 | mp-1219722 | PrNiSb | # generated using pymatgen
data_PrNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39524850
_cell_length_b 4.39524850
_cell_length_c 4.19363100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000751
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39524850
_cell_length_b 4.39524850
_cell_length_c 4.19363100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.85768358645622e-16,
1.2687988562978392,
2.197624416306836
],
[
2.0968155,
0,
1.2839291952387784e-16
],
[
2.096815500000001,
2.5375977125956783,
3.326136704727052e-7
]
] | [
[
4.193631,
0,
2.567858390477557e-16
],
[
1.4573050759368657e-15,
3.806396568893517,
-2.1976237510794947
],
[
0,
0,
4.3952485
]
] | [
59,
28,
51
] | [
1,
1,
1
] | -0.87277 | 0 | 0.015158 | 187 | 187 | [
"Ni",
"Pr",
"Sb"
] |
mp-1217641 | mp-1217641 | Th4FeSn8 | # generated using pymatgen
data_Th4FeSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49877000
_cell_length_b 4.52441300
_cell_length_c 17.19645300
_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_Th4FeSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49877000
_cell_length_b 4.52441300
_cell_length_c 17.19645300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.1246925,
0,
6.849845927037
],
[
1.1246924999999999,
2.2622065,
15.387506519571001
],
[
3.3740775000000003,
2.2622065,
1.8272778993270007
],
[
3.3740775000000003,
0,
10.35656381925
],
[
1.1246925,
0,
3.3246762407550006
],
[
1.124... | [
[
4.49877,
0,
2.7547021403000695e-16
],
[
-2.770403949235337e-16,
4.524413,
2.770403949235337e-16
],
[
0,
0,
17.196453
]
] | [
90,
90,
90,
90,
26,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.46377 | 0 | 0.03246 | 25 | 25 | [
"Fe",
"Sn",
"Th"
] |
mp-19991 | mp-19991 | SrIn4Pd | # generated using pymatgen
data_SrIn4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96776445
_cell_length_b 8.96776445
_cell_length_c 7.62262900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.98359889
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrIn4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64453600
_cell_length_b 17.32372599
_cell_length_c 7.62262900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5565686384371223,
5.716971750000001,
2.075953893359336
],
[
3.929536535762864,
1.90565725,
5.689074090923784
],
[
1.4116427151655104,
7.2294233056640005,
5.265307795295869
],
[
3.074462459034475,
0.393205694336,
2.499720188987249
],
[
1.4116427... | [
[
4.4861051741999844,
0,
-1.2027364657168824
],
[
1.2258122344981968e-15,
7.622629,
4.667514102968895e-16
],
[
0,
0,
8.96776445
]
] | [
38,
38,
49,
49,
49,
49,
49,
49,
49,
49,
46,
46
] | [
1,
1,
1
] | -0.446421 | 0 | 0 | 63 | 63 | [
"Sr",
"In",
"Pd"
] |
mp-1217636 | mp-1217636 | Tb3Si3Ni | # generated using pymatgen
data_Tb3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18715068
_cell_length_b 9.18715068
_cell_length_c 9.18715068
_cell_angle_alpha 155.26707897
_cell_angle_beta 153.86732723
_cell_angle_gamma 36.28875225
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb3Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93510600
_cell_length_b 4.15404400
_cell_length_c 17.46063600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5949048346652717,
0.7476230309006769,
2.6481831589862073
],
[
1.0546827402796273,
3.306614805843459,
4.810396962021162
],
[
3.6352288018832115,
4.038287025908533,
7.393089907083344
],
[
3.2398527548614426,
1.4640799474957615,
5.589783885040062
],
[... | [
[
3.8438029306094794,
0,
-0.8427563552055136
],
[
-0.20590755141331699,
4.041249261617298,
-0.9391421864452922
],
[
0,
0,
9.18715068
]
] | [
65,
65,
65,
14,
14,
14,
28
] | [
1,
1,
1
] | -0.752209 | 0 | 0.026779 | 44 | 44 | [
"Ni",
"Si",
"Tb"
] |
mp-33461 | mp-33461 | Li3Mn3O8 | # generated using pymatgen
data_Li3Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89887975
_cell_length_b 5.89888020
_cell_length_c 5.89887975
_cell_angle_alpha 58.97401112
_cell_angle_beta 58.97401072
_cell_angle_gamma 58.97400379
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80716568
_cell_length_b 5.80716568
_cell_length_c 14.56027253
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.02697501515476844,
0.01892876524908745,
5.851176338722972
],
[
1.6665844496096989,
1.169466843056252,
2.9516427244972783
],
[
4.2338986619111685,
2.9709890207633483,
4.310408408050626
],
[
3.374254042356626,
0.5941978041526697,
5.830628858167407
],
... | [
[
5.054948619948784,
0,
2.858438653114564
],
[
1.7192892391090855,
4.753582433221358,
2.858438849766438
],
[
0,
0,
5.89887975
]
] | [
3,
3,
3,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.962641 | 0 | 0.04559 | 166 | 166 | [
"Li",
"Mn",
"O"
] |
mp-12137 | mp-12137 | Ca(ZnSi)2 | # generated using pymatgen
data_Ca(ZnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90793373
_cell_length_b 5.90793373
_cell_length_c 5.90793373
_cell_angle_alpha 137.83856912
_cell_angle_beta 137.83856912
_cell_angle_gamma 61.15032755
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(ZnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24996400
_cell_length_b 4.24996400
_cell_length_c 10.17302000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.5494372162434417,
2.941131290705468,
1.425328019914942
],
[
2.826834850338989,
0.9803770969018224,
1.4253280197384919
],
[
2.07781522639996,
2.4133629273761157,
-0.5177486897291913
],
[
1.298456840182471,
1.5081454602311746,
... | [
[
3.965533667386762,
0,
-1.5286388453497333
],
[
-0.5892616008043318,
3.921508387607291,
-1.5286388449968327
],
[
0,
0,
5.90793373
]
] | [
20,
30,
30,
14,
14
] | [
1,
1,
1
] | -0.264801 | 0 | 0.005928 | 139 | 139 | [
"Ca",
"Zn",
"Si"
] |
mp-1078813 | mp-1078813 | YZnPd | # generated using pymatgen
data_YZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36085215
_cell_length_b 7.36085215
_cell_length_c 3.83283400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000136
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36085215
_cell_length_b 7.36085215
_cell_length_c 3.83283400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.832834000000001,
2.594458493183458,
5.862940881614758
],
[
1.4472856373637484e-15,
3.7802263748574907,
2.182514834760711
],
[
3.832834,
1.2988013075973747e-16,
2.9958226599371005
],
[
1.9164170000000018,
4.76722520766114,
4.608493468507363
],
[
... | [
[
3.832834,
0,
2.346933944881573e-16
],
[
2.4405918951304852e-15,
6.37468486804095,
-3.6804259236874315
],
[
0,
0,
7.36085215
]
] | [
39,
39,
39,
30,
30,
30,
46,
46,
46
] | [
1,
1,
1
] | -0.750189 | 0 | 0.003909 | 189 | 189 | [
"Pd",
"Y",
"Zn"
] |
mp-865530 | mp-865530 | YThRu2 | # generated using pymatgen
data_YThRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93328037
_cell_length_b 4.93328037
_cell_length_c 4.93328037
_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_YThRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97671201
_cell_length_b 6.97671201
_cell_length_c 6.97671201
_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
],
[
2.8482307496073958,
2.014003277431433,
4.933280369999999
],
[
4.2723461244110945,
3.0210049161471506,
7.3999205550000005
],
[
1.4241153748036974,
1.0070016387157155,
2.4666401849999993
]
] | [
[
4.2723461244110945,
0,
2.4666401850000006
],
[
1.4241153748036974,
4.028006554862867,
2.4666401850000006
],
[
0,
0,
4.933280369999999
]
] | [
39,
90,
44,
44
] | [
1,
1,
1
] | -0.416658 | 0 | 0.0128 | 225 | 225 | [
"Y",
"Th",
"Ru"
] |
mp-1206797 | mp-1206797 | GdInNi4 | # generated using pymatgen
data_GdInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99953061
_cell_length_b 4.99953061
_cell_length_c 4.99953061
_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_GdInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07040399
_cell_length_b 7.07040399
_cell_length_c 7.07040399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.32972051525791,
3.061574736981381,
7.499295914999999
],
[
0,
0,
0
],
[
4.340885421226589,
1.526839978129809,
4.999530609999999
],
[
2.8864803435052737,
3.583679364227588,
4.999530609999999
],
[
2.159277804644616,
1.526839978129809,
3.73... | [
[
4.32972051525791,
0,
2.499765305
],
[
1.4432401717526369,
4.082099649308508,
2.499765305
],
[
0,
0,
4.999530609999999
]
] | [
64,
49,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.368925 | 0 | 0 | 216 | 216 | [
"Gd",
"In",
"Ni"
] |
mp-2359 | mp-2359 | NdPt5 | # generated using pymatgen
data_NdPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42871380
_cell_length_b 5.42871380
_cell_length_c 4.44146300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999753
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42871380
_cell_length_b 5.42871380
_cell_length_c 4.44146300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.1999765917139086e-15,
3.1342694517933856,
-1.3511720330425643e-7
],
[
5.999882958569543e-16,
1.5671347258966928,
2.7143568324413985
],
[
2.2207315000000007,
2.350702088845039,
1.3571783486620979
],
[
2.2207315000000007,
2.35070... | [
[
4.441463,
0,
2.7196117232407004e-16
],
[
1.7999648875708627e-15,
4.701404177690078,
-2.7143571026758044
],
[
0,
0,
5.4287138
]
] | [
60,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.693644 | 0 | 0 | 191 | 191 | [
"Nd",
"Pt"
] |
mp-1027109 | mp-1027109 | Mo3W(Se3S)2 | # generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29153754
_cell_length_b 3.29153754
_cell_length_c 37.63743600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999085
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29153754
_cell_length_b 3.29153754
_cell_length_c 37.63743600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.6457689976134384,
0.9501849985791485,
34.12416953658
],
[
1.6457689976134384,
0.9501849985791485,
19.991801605248003
],
[
-2.6984111224100115e-16,
1.900369997158297,
27.029249388528
],
[
-2.6984111224100115e-16,
1.900369997158297,
12.837865957548004
... | [
[
3.291537995226877,
0,
9.32416827252206e-16
],
[
-1.6457689976134389,
2.850554995737445,
2.0154854563171765e-16
],
[
0,
0,
37.637436
]
] | [
42,
42,
42,
74,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -1.00217 | 0.3633 | 0.072244 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-21176 | mp-21176 | KCeGeSe4 | # generated using pymatgen
data_KCeGeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10503700
_cell_length_b 6.95072800
_cell_length_c 9.14972931
_cell_angle_alpha 72.11742350
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCeGeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95072800
_cell_length_b 7.10503700
_cell_length_c 9.14972931
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.88257650
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.008012842387339,
1.9566277192820005,
-1.0386700649939529
],
[
1.6069103787171426,
5.509146219282,
8.054058608181705
],
[
1.774327470520076,
5.599948592142002,
3.5127388322111543
],
[
4.840595750584406,
2.047430092142,
3.5026497109765984
],
[
1.... | [
[
6.614923221104482,
0,
-2.1343407668122465
],
[
-4.3505804099367564e-16,
7.105037,
4.3505804099367564e-16
],
[
0,
0,
9.14972931
]
] | [
19,
19,
58,
58,
32,
32,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.386685 | 0 | 0 | 4 | 4 | [
"Ce",
"Ge",
"K",
"Se"
] |
mp-861498 | mp-861498 | Pr2HgPb | # generated using pymatgen
data_Pr2HgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54597425
_cell_length_b 5.54597425
_cell_length_c 5.54597425
_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_Pr2HgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84319200
_cell_length_b 7.84319200
_cell_length_c 7.84319200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.802954589234348,
3.3962017597786573,
8.318961375
],
[
1.6009848630781158,
1.132067253259552,
2.772987125
],
[
3.201969726156232,
2.2641345065191048,
5.5459742499999996
],
[
0,
0,
0
]
] | [
[
4.802954589234349,
0,
2.772987125
],
[
1.6009848630781154,
4.5282690130382095,
2.772987125
],
[
0,
0,
5.5459742499999996
]
] | [
59,
59,
80,
82
] | [
1,
1,
1
] | -0.517022 | 0 | 0.006199 | 225 | 225 | [
"Pr",
"Hg",
"Pb"
] |
mp-622210 | mp-622210 | Ba2LaCu3O7 | # generated using pymatgen
data_Ba2LaCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91203300
_cell_length_b 3.97857500
_cell_length_c 11.90092500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2LaCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91203300
_cell_length_b 3.97857500
_cell_length_c 11.90092500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
2.1304559898
],
[
0,
0,
9.770469010200001
],
[
0,
0,
5.9504625
],
[
1.9560164999999998,
1.9892875,
4.097571783975
],
[
1.9560164999999998,
1.9892875,
7.803353216025
],
[
1.9560164999999998,
1.9892875,
2.4158019576316... | [
[
3.912033,
0,
2.395429345804409e-16
],
[
-2.4361745694588405e-16,
3.978575,
2.4361745694588405e-16
],
[
0,
0,
11.900925
]
] | [
56,
56,
57,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.168935 | 0 | 0.020601 | 47 | 47 | [
"Ba",
"Cu",
"La",
"O"
] |
mp-1186562 | mp-1186562 | PmErZn2 | # generated using pymatgen
data_PmErZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10162976
_cell_length_b 5.10162976
_cell_length_c 5.10162976
_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_PmErZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21479400
_cell_length_b 7.21479400
_cell_length_c 7.21479400
_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
],
[
2.945427315241806,
2.082731628099568,
5.10162976
],
[
4.418140972862709,
3.1240974421493517,
7.652444640000001
],
[
1.4727136576209026,
1.041365814049783,
2.5508148799999995
]
] | [
[
4.418140972862709,
0,
2.5508148800000003
],
[
1.472713657620903,
4.165463256199136,
2.5508148800000003
],
[
0,
0,
5.10162976
]
] | [
61,
68,
30,
30
] | [
1,
1,
1
] | -0.332468 | 0 | 0 | 225 | 225 | [
"Er",
"Pm",
"Zn"
] |
mp-753589 | mp-753589 | Li2VCrO4 | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95672614
_cell_length_b 5.95672614
_cell_length_c 5.14794636
_cell_angle_alpha 73.67354618
_cell_angle_beta 73.67354618
_cell_angle_gamma 60.50357168
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.29107600
_cell_length_b 6.00200800
_cell_length_c 5.14794636
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.99141440
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.773138070566543,
3.200106609213561,
7.414942219745679
],
[
1.3613306296398906,
0.6311214091068985,
2.954273887916144
],
[
4.464769587063117,
4.477312028967479,
7.382499662661623
],
[
4.052962146136464,
1.9083268288608168,
2.921831330832088
],
[
... | [
[
4.940358532915318,
0,
1.4471383111810903
],
[
0.8857416837876896,
5.108433438074377,
2.932909099396677
],
[
0,
0,
5.95672614
]
] | [
3,
3,
3,
3,
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.446503 | 1.6278 | 0.004698 | 15 | 15 | [
"Cr",
"Li",
"O",
"V"
] |
mp-1220 | mp-1220 | Be5Au | # generated using pymatgen
data_Be5Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32714278
_cell_length_b 4.32714278
_cell_length_c 4.32714278
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Be5Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11950401
_cell_length_b 6.11950401
_cell_length_c 6.11950401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
1.2527060640532366,
2.206924487429295,
4.32714278
],
[
1.2491385244274726,
0.8832743212640244,
2.1635713900000004
],
[
3.121058793840225,
2.206924487429295,
5.40583673148369
],
[
2.498274550577896,
0.44542464092159195,
4.327142780000001
],
[
3.12... | [
[
3.747415573282418,
0,
2.1635713900000004
],
[
1.249138524427472,
3.5330972850560958,
2.1635713900000004
],
[
0,
0,
4.32714278
]
] | [
4,
4,
4,
4,
4,
79
] | [
1,
1,
1
] | -0.085352 | 0 | 0 | 216 | 216 | [
"Be",
"Au"
] |
mp-1217405 | mp-1217405 | ThFe2Co3 | # generated using pymatgen
data_ThFe2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97598638
_cell_length_b 4.97598638
_cell_length_c 4.03082600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.79716767
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ThFe2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99123400
_cell_length_b 8.60984001
_cell_length_c 4.03082600
_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
],
[
2.015413,
0,
2.48799319
],
[
2.015413,
2.1590556587739234,
-1.2363611025111851
],
[
2.015413,
2.1590556587739234,
1.251632087488815
],
[
4.030826,
1.3974315026961517,
2.5654278590064763
],
[
-1.7884005932962058e-16,
... | [
[
4.030826,
0,
2.4681690794099647e-16
],
[
-2.6440806016984653e-16,
4.318111317547847,
-2.4727222050223707
],
[
0,
0,
4.97598638
]
] | [
90,
26,
26,
27,
27,
27
] | [
1,
1,
1
] | -0.121262 | 0 | 0.04305 | 65 | 65 | [
"Co",
"Fe",
"Th"
] |
mp-1226011 | mp-1226011 | CoSi4Ni3 | # generated using pymatgen
data_CoSi4Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23204300
_cell_length_b 5.21737900
_cell_length_c 5.68620260
_cell_angle_alpha 89.81828403
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoSi4Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21737900
_cell_length_b 3.23204300
_cell_length_c 5.68620260
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.18171597
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6207644036116817e-16,
2.646909141052132,
3.9368443466772964
],
[
-2.163545153291622e-16,
3.5333373749851247,
0.4295116596562071
],
[
-5.895065368772257e-17,
0.9627372354015266,
2.4180347918387772
],
[
1.6160215,
1.692138803315206,
5.231441792852632
... | [
[
3.232043,
0,
1.9790555573283044e-16
],
[
-3.1947071788107135e-16,
5.217352760052928,
0.016547108783462994
],
[
0,
0,
5.6862026
]
] | [
27,
14,
14,
14,
14,
28,
28,
28
] | [
1,
1,
1
] | -0.487841 | 0 | 0.005407 | 6 | 6 | [
"Co",
"Ni",
"Si"
] |
mp-862318 | mp-862318 | LiAl2Ni | # generated using pymatgen
data_LiAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15432022
_cell_length_b 4.15432022
_cell_length_c 4.15432022
_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_LiAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87509600
_cell_length_b 5.87509600
_cell_length_c 5.87509600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.398497897316905,
1.695994127854459,
4.15432022
],
[
1.1992489486584523,
0.8479970639272294,
2.07716011
],
[
3.5977468459753577,
2.5439911917816893,
6.231480329999999
],
[
0,
0,
0
]
] | [
[
3.597746845975358,
0,
2.0771601099999994
],
[
1.199248948658452,
3.391988255708919,
2.0771601099999994
],
[
0,
0,
4.15432022
]
] | [
3,
13,
13,
28
] | [
1,
1,
1
] | -0.47041 | 0 | 0 | 225 | 225 | [
"Li",
"Al",
"Ni"
] |
mp-8499 | mp-8499 | Ho2Cr2C3 | # generated using pymatgen
data_Ho2Cr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47934319
_cell_length_b 5.47934319
_cell_length_c 5.55061461
_cell_angle_alpha 74.81141339
_cell_angle_beta 74.81141339
_cell_angle_gamma 35.65890390
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho2Cr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43236401
_cell_length_b 3.35538200
_cell_length_c 5.55061461
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.97482287
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
7.897204415792269e-17,
3.946856837055212,
-0.11160602676229422
],
[
1.6776910012799757,
1.067890430659943,
4.226649482494085
],
[
-3.8156578360624906e-16,
1.5682518835380252,
1.7132542204766312
],
[
1.6776910012799757,
3.4464953841771298,
2.4017892352551... | [
[
3.3553820025599514,
0,
2.0545789146758403e-16
],
[
-1.6776910012799757,
5.014747267715154,
-1.4355711542682097
],
[
0,
0,
5.55061461
]
] | [
67,
67,
24,
24,
6,
6,
6
] | [
1,
1,
1
] | -0.317583 | 0 | 0 | 12 | 12 | [
"Ho",
"Cr",
"C"
] |
mp-1215442 | mp-1215442 | Zr2Al3Zn | # generated using pymatgen
data_Zr2Al3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26217414
_cell_length_b 5.26217414
_cell_length_c 5.26217417
_cell_angle_alpha 60.90427690
_cell_angle_beta 60.90427690
_cell_angle_gamma 60.90428093
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2Al3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33393385
_cell_length_b 5.33393385
_cell_length_c 12.80084926
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2905157849632003,
1.6308739078824985,
3.8959627610292284
],
[
3.8120096253011218,
2.714195237296922,
6.483887883399484
],
[
2.299066308061517,
3.645879814419559e-17,
6.541593288607178
],
[
0.7521963970706441,
2.1725345725897105,
6.541593288607178
],
... | [
[
4.598132616123034,
0,
2.558838237214357
],
[
1.5043927941412882,
4.345069145179421,
2.558838237214357
],
[
0,
0,
5.26217417
]
] | [
40,
40,
13,
13,
13,
30
] | [
1,
1,
1
] | -0.5171 | 0 | 0 | 166 | 166 | [
"Al",
"Zn",
"Zr"
] |
mp-1282448 | mp-1282448 | Li2FeNiO4 | # generated using pymatgen
data_Li2FeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03287931
_cell_length_b 7.85090029
_cell_length_c 5.16080369
_cell_angle_alpha 91.66652155
_cell_angle_beta 113.00202691
_cell_angle_gamma 104.88357481
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2FeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03287931
_cell_length_b 4.17274358
_cell_length_c 8.54609823
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.13931253789508546,
2.8995243253378282,
0.5244679060994248
],
[
3.151403001029316,
0.5496308705442937,
4.007113272673495
],
[
2.382513442562221,
1.2249890096159333,
1.1147255063462245
],
[
-0.6295412578153212,
3.575070460773757,
5.483099332364435
],
... | [
[
3.89757521224725,
0,
-1.035868231920394
],
[
-2.1265518722639474,
4.699909107223856,
-0.1500874582454031
],
[
0,
0,
7.85090029
]
] | [
3,
3,
3,
3,
26,
26,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.706449 | 0 | 0.01496 | 44 | 44 | [
"Fe",
"Li",
"Ni",
"O"
] |
mp-11965 | mp-11965 | Ce2CdPd2 | # generated using pymatgen
data_Ce2CdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82922800
_cell_length_b 7.82922800
_cell_length_c 3.83330000
_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_Ce2CdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82922800
_cell_length_b 7.82922800
_cell_length_c 3.83330000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9166499999999995,
2.5650195065880004,
6.479633506588001
],
[
1.9166499999999993,
6.479633506588,
5.264208493412001
],
[
1.9166499999999997,
1.3495944934119999,
2.5650195065880004
],
[
1.9166499999999995,
5.264208493412,
1.3495944934120003
],
[
... | [
[
3.8333,
0,
2.3472192875857743e-16
],
[
-4.794019504997417e-16,
7.829228,
4.794019504997417e-16
],
[
0,
0,
7.829228
]
] | [
58,
58,
58,
58,
48,
48,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.660035 | 0 | 0 | 127 | 127 | [
"Cd",
"Ce",
"Pd"
] |
mp-1218413 | mp-1218413 | Sr3Nb2ZnO9 | # generated using pymatgen
data_Sr3Nb2ZnO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75176422
_cell_length_b 5.75176422
_cell_length_c 7.05875000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000258
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr3Nb2ZnO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75176422
_cell_length_b 5.75176422
_cell_length_c 7.05875000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
3.529375
],
[
-2.1285802734121377e-16,
3.3207826638987625,
1.1634514100000006
],
[
2.8758819978501275,
1.660391331949381,
5.895298590000001
],
[
-2.1285802734121377e-16,
3.3207826638987625,
4.79695709
],
[
2.8758819978501275,
1.66039133... | [
[
5.751763995700254,
0,
1.6293421323865478e-15
],
[
-2.8758819978501275,
4.981173995848144,
3.521939820736636e-16
],
[
0,
0,
7.05875
]
] | [
38,
38,
38,
41,
41,
30,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.071352 | 2.7002 | 0.022797 | 164 | 164 | [
"Nb",
"O",
"Sr",
"Zn"
] |
mp-1120755 | mp-1120755 | NaCO3 | # generated using pymatgen
data_NaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43670202
_cell_length_b 6.43670202
_cell_length_c 6.43670235
_cell_angle_alpha 47.35801511
_cell_angle_beta 47.35801511
_cell_angle_gamma 47.35800610
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17011653
_cell_length_b 5.17011653
_cell_length_c 17.10818192
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.323493086564894,
2.1657825756685516,
5.29473386023412
],
[
0,
0,
0
],
[
4.985239629847341,
3.2486738635028267,
7.942100790351182
],
[
1.661746543282447,
1.0828912878342758,
2.64736693011706
],
[
4.511538850373427,
2.1756022338666328,
7.... | [
[
4.734843747720517,
0,
2.0763826852341216
],
[
1.9121424254092703,
4.331565151337103,
2.076382685234121
],
[
0,
0,
6.43670235
]
] | [
11,
11,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.791928 | 0.6661 | 0 | 167 | 167 | [
"C",
"Na",
"O"
] |
mp-1025022 | mp-1025022 | HoInPt4 | # generated using pymatgen
data_HoInPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40660633
_cell_length_b 5.40660633
_cell_length_c 5.40660633
_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_HoInPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64609600
_cell_length_b 7.64609600
_cell_length_c 7.64609600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.682258430041753,
3.310856687150399,
8.109909494999998
],
[
0,
0,
0
],
[
4.685954292695866,
1.6541216588026706,
5.40660633
],
[
3.121505620027835,
3.866586189326385,
5.406606329999998
],
[
2.3392812836938206,
1.6541216588026706,
4.051754... | [
[
4.6822584300417525,
0,
2.7033031649999995
],
[
1.5607528100139183,
4.4144755828672,
2.703303164999999
],
[
0,
0,
5.40660633
]
] | [
67,
49,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.790624 | 0 | 0.049909 | 216 | 216 | [
"Ho",
"In",
"Pt"
] |
mp-1220507 | mp-1220507 | NdGa7Fe5 | # generated using pymatgen
data_NdGa7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68039859
_cell_length_b 6.68039859
_cell_length_c 6.68039859
_cell_angle_alpha 135.32758060
_cell_angle_beta 98.45423848
_cell_angle_gamma 98.15448166
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdGa7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07764800
_cell_length_b 8.72543200
_cell_length_c 8.75187000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.703503808104658,
0.0179256798337075,
8.593481029650382
],
[
6.258056520201924,
4.096058006400275,
4.809902505436209
],
[
5.477334155435203,
2.0479517639730016,
6.710078903263139
],
[
3.141677601009968,
3.9965244487438256,
5.7143637019373665
],
[
... | [
[
4.69667067666845,
0,
1.9297133902472847
],
[
2.355439998692796,
6.179138170874698,
0.9475648785552135
],
[
0,
0,
6.680398589999999
]
] | [
60,
31,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.278341 | 0 | 0.025262 | 44 | 44 | [
"Fe",
"Ga",
"Nd"
] |
mp-12906 | mp-12906 | Sr3CrN3 | # generated using pymatgen
data_Sr3CrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82880028
_cell_length_b 7.82880028
_cell_length_c 5.25089400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000233
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3CrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82880028
_cell_length_b 7.82880028
_cell_length_c 5.25089400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.938170500000001,
1.8619341778726068,
1.7297813263840152
],
[
1.3127235000000008,
2.4290083397712934,
-0.7475876975592882
],
[
1.3127235000000024,
6.212872382492132,
-1.4370190971418004
],
[
3.9381705,
0.5670673819589226,
5.351419512855999
],
[
... | [
[
5.250894,
0,
3.215245264881021e-16
],
[
2.595746516278746e-15,
6.779939764451054,
-3.9143998642858007
],
[
0,
0,
7.828800279999999
]
] | [
38,
38,
38,
38,
38,
38,
24,
24,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.983575 | 0 | 0 | 176 | 176 | [
"Sr",
"Cr",
"N"
] |
mp-1709 | mp-1709 | U2Ti | # generated using pymatgen
data_U2Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78868537
_cell_length_b 4.78868537
_cell_length_c 2.80217900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999130
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_U2Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78868537
_cell_length_b 4.78868537
_cell_length_c 2.80217900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
1.4010895000000005,
1.3823745149055189,
2.3943424750952245
],
[
1.4010895000000012,
2.7647490298110378,
-4.1980955135872386e-7
],
[
0,
0,
0
]
] | [
[
2.802179,
0,
1.7158397714939656e-16
],
[
1.5877547393884783e-15,
4.147123544716556,
-2.3943433147143267
],
[
0,
0,
4.78868537
]
] | [
92,
92,
22
] | [
1,
1,
1
] | -0.077869 | 0 | 0 | 191 | 191 | [
"U",
"Ti"
] |
mp-1976 | mp-1976 | CaGa4 | # generated using pymatgen
data_CaGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22506440
_cell_length_b 6.22506440
_cell_length_c 6.22506440
_cell_angle_alpha 138.74312048
_cell_angle_beta 138.74312048
_cell_angle_gamma 59.76676002
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38625800
_cell_length_b 4.38625800
_cell_length_c 10.79477599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.5899695781949765,
3.047704407177034,
1.5672261614647267
],
[
2.933344586307184,
1.0159014690590111,
1.567226161507453
],
[
1.3570361602854881,
1.565134375685199,
3.6049021015032414
],
[
2.166278004216673,
2.4984715005508464,
... | [
[
4.105032090363289,
0,
-1.5453060384711843
],
[
-0.5817179258611274,
4.063605876236045,
-1.5453060385566362
],
[
0,
0,
6.2250644
]
] | [
20,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.365544 | 0 | 0 | 139 | 139 | [
"Ca",
"Ga"
] |
mp-1212161 | mp-1212161 | HfSiRu | # generated using pymatgen
data_HfSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60752565
_cell_length_b 7.60752565
_cell_length_c 7.60752565
_cell_angle_alpha 127.96769884
_cell_angle_beta 122.08081896
_cell_angle_gamma 81.58557516
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67369400
_cell_length_b 7.36701600
_cell_length_c 11.51897000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6263522228360344,
3.2842766102416268,
1.6048033920287652
],
[
3.376621207636169,
2.922003620606556,
-0.36786705658033125
],
[
4.577832958716622,
1.5674457225425558,
-3.3109369476396973
],
[
3.685550119123058,
4.638834508305627,
2.4684534524649515
],
... | [
[
5.997451535632807,
0,
-2.9272455736430754
],
[
-1.7410138083616902,
6.206280230848183,
-3.567054993341794
],
[
0,
0,
7.607525650000001
]
] | [
72,
72,
72,
72,
72,
72,
14,
14,
14,
14,
14,
14,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.953281 | 0 | 0 | 46 | 46 | [
"Hf",
"Ru",
"Si"
] |
mp-1079654 | mp-1079654 | Sm2MnGa6 | # generated using pymatgen
data_Sm2MnGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25593633
_cell_length_b 6.25593633
_cell_length_c 6.25593633
_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_Sm2MnGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84723000
_cell_length_b 8.84723000
_cell_length_c 8.84723000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8059332620793296,
1.2769876559866362,
3.127968165000001
],
[
5.41779978623799,
3.8309629679599086,
9.383904495000001
],
[
3.6118665241586605,
2.5539753119732724,
6.255936330000001
],
[
5.646011960700432,
3.992333344071629,
6.255936330000002
],
[
... | [
[
5.417799786237989,
0,
3.127968165000001
],
[
1.8059332620793296,
5.107950623946545,
3.1279681650000004
],
[
0,
0,
6.255936329999999
]
] | [
62,
62,
25,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.546751 | 0 | 0 | 225 | 225 | [
"Ga",
"Mn",
"Sm"
] |
mp-1248567 | mp-1248567 | AlVF5 | # generated using pymatgen
data_AlVF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30636590
_cell_length_b 5.30636590
_cell_length_c 5.30636590
_cell_angle_alpha 140.33371567
_cell_angle_beta 106.76234584
_cell_angle_gamma 86.66476867
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlVF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60071000
_cell_length_b 6.33037400
_cell_length_c 7.71954200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
2.374521398447428,
2.447482817576428,
4.029196034466583
],
[
0,
0,
0
],
[
2.7767166006636885,
3.893049384052864,
2.9140801628057535
],
[
1.972326196231168,
1.001916251099992,
5.144311906127411
],
[
1.9049937872098792,
3.582331650430266,
5... | [
[
3.38713270632689,
0,
1.221656474452509
],
[
1.3619100905679662,
4.894965635152856,
1.5303696940819784
],
[
0,
0,
5.306365900398678
]
] | [
13,
23,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.474904 | 3.2663 | 0.02243 | 71 | 71 | [
"Al",
"F",
"V"
] |
mp-643896 | mp-643896 | Na2Hf(HO)6 | # generated using pymatgen
data_Na2Hf(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90927970
_cell_length_b 5.90927970
_cell_length_c 5.90927946
_cell_angle_alpha 62.08290533
_cell_angle_beta 62.08290533
_cell_angle_gamma 62.08290818
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na2Hf(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09433581
_cell_length_b 6.09433581
_cell_length_c 14.24266429
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.751643336000276,
4.133290230436278,
9.556673948796568
],
[
1.1350677155099091,
0.8156911034513604,
1.8859778733214987
],
[
3.4433555257550923,
2.474490666943819,
5.721325911059035
],
[
5.489618721597212,
1.7652224580963778,
7.435370133532096
],
[
... | [
[
5.2215930661407395,
0,
2.766686181059035
],
[
1.6651179853694456,
4.948981333887638,
2.766686181059034
],
[
0,
0,
5.90927946
]
] | [
11,
11,
72,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.94001 | 4.403 | 0.017628 | 148 | 148 | [
"H",
"Hf",
"Na",
"O"
] |
mp-1216706 | mp-1216706 | U2PS | # generated using pymatgen
data_U2PS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89776300
_cell_length_b 3.89776300
_cell_length_c 5.50608800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2... | # generated using pymatgen
data_U2PS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89776300
_cell_length_b 3.89776300
_cell_length_c 5.50608800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2... | [
[
0,
0,
2.753044
],
[
1.9488814999999997,
1.9488815,
2.3866914908924923e-16
],
[
0,
0,
0
],
[
1.9488814999999997,
1.9488815,
2.7530440000000005
]
] | [
[
3.897763,
0,
2.3866914908924923e-16
],
[
-2.3866914908924923e-16,
3.897763,
2.3866914908924923e-16
],
[
0,
0,
5.506088
]
] | [
92,
92,
15,
16
] | [
1,
1,
1
] | -1.315392 | 0 | 0.000611 | 123 | 123 | [
"P",
"S",
"U"
] |
mp-1025445 | mp-1025445 | CeAl2Pd5 | # generated using pymatgen
data_CeAl2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03190164
_cell_length_b 8.03190164
_cell_length_c 8.03190164
_cell_angle_alpha 149.65271284
_cell_angle_beta 149.65271284
_cell_angle_gamma 43.45142249
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CeAl2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20462400
_cell_length_b 4.20462400
_cell_length_c 14.92273600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8797857869866086,
2.0235236404406645,
6.931361333166124
],
[
0.9280314451774188,
0.9989933860491518,
3.421943776570784
],
[
2.8315401287957984,
3.0480538948321776,
2.4088772497614666
],
[
2.574608125919352,
0.5873075014014986,
1.4614881597678127
],
... | [
[
4.058038198208717,
0,
-1.1005403071406465
],
[
-0.2984666242354997,
4.04704728088133,
-1.1005403065271027
],
[
0,
0,
8.03190164
]
] | [
58,
13,
13,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.875375 | 0 | 0 | 139 | 139 | [
"Al",
"Ce",
"Pd"
] |
mp-755616 | mp-755616 | Li8WO6 | # generated using pymatgen
data_Li8WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07849668
_cell_length_b 6.07849668
_cell_length_c 6.07849669
_cell_angle_alpha 54.03819257
_cell_angle_beta 54.03819257
_cell_angle_gamma 54.03819888
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li8WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52276970
_cell_length_b 5.52276970
_cell_length_c 15.52514557
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8878427067046546,
3.4901276753280994,
6.07098116564522
],
[
4.1284977160537055,
4.108255345606323,
5.703161166280994
],
[
2.0854345295605516,
2.315579057653487,
4.041374833314232
],
[
4.420069172737747,
2.9974383454977382,
3.489261272526797
],
[
... | [
[
4.919987634261754,
0,
2.5089247874488754
],
[
1.8202858956919594,
4.570868361617242,
2.5089247874488754
],
[
0,
0,
6.07849669
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.117255 | 2.9707 | 0.035891 | 148 | 148 | [
"Li",
"O",
"W"
] |
mp-12734 | mp-12734 | NdAl3Pd2 | # generated using pymatgen
data_NdAl3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49373246
_cell_length_b 5.49373246
_cell_length_c 4.22867500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000549
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdAl3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49373246
_cell_length_b 5.49373246
_cell_length_c 4.22867500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.1143375000000018,
4.757711608754347,
4.55877165350671e-7
],
[
2.114337500000001,
2.3788558043771735,
4.120299572938583
],
[
2.114337500000001,
2.3788558043771735,
1.373433342938583
],
[
4.228675000000001,
3.171807739169565,
... | [
[
4.228675,
0,
2.589316651692217e-16
],
[
1.8215225743798275e-15,
4.757711608754347,
-2.746865774122835
],
[
0,
0,
5.49373246
]
] | [
60,
13,
13,
13,
46,
46
] | [
1,
1,
1
] | -0.850865 | 0 | 0 | 191 | 191 | [
"Nd",
"Al",
"Pd"
] |
mp-1220114 | mp-1220114 | NiAg2Sn3S8 | # generated using pymatgen
data_NiAg2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49347536
_cell_length_b 7.49347536
_cell_length_c 7.49347459
_cell_angle_alpha 61.42787442
_cell_angle_beta 61.42787442
_cell_angle_gamma 61.42787458
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NiAg2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65461580
_cell_length_b 7.65461580
_cell_length_c 18.15461639
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.355005193559997,
3.113475825895461,
7.330601757011819
],
[
0.9248463229251754,
0.6611901802904644,
1.5567559115260576
],
[
7.785164064194818,
5.565761471500458,
13.104447602497581
],
[
1.0645611320063033,
3.113475825895461,
5.53866952600591
],
[
... | [
[
6.580888123107387,
0,
3.5838644620118196
],
[
2.1291222640126066,
6.226951651790922,
3.583864462011819
],
[
0,
0,
7.49347459
]
] | [
28,
47,
47,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.59903 | 0.2557 | 0 | 166 | 166 | [
"Ag",
"Ni",
"S",
"Sn"
] |
mp-1210456 | mp-1210456 | Na3Eu2(GeSe3)2 | # generated using pymatgen
data_Na3Eu2(GeSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38744122
_cell_length_b 7.38744122
_cell_length_c 8.03697834
_cell_angle_alpha 81.22711727
_cell_angle_beta 81.22711727
_cell_angle_gamma 120.01145592
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Na3Eu2(GeSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38616200
_cell_length_b 12.79616200
_cell_length_c 8.03697834
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.76352080
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
7.034018090356745,
4.177486231996422,
10.290415409271809
],
[
3.5170090451783724,
2.2205947692723584,
1.1267185346359048
],
[
0,
0,
0
],
[
7.034018090356744,
2.127297952111857,
6.271926239271808
],
[
3.5170090451783715,
4.2707830491569245,
... | [
[
7.034018090356745,
0,
2.253437069271809
],
[
3.517009045178372,
6.398081001268781,
1.1267185346359043
],
[
0,
0,
8.03697834
]
] | [
11,
11,
11,
63,
63,
32,
32,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.299099 | 0 | 0.069806 | 12 | 12 | [
"Eu",
"Ge",
"Na",
"Se"
] |
mp-12459 | mp-12459 | Ag3PS4 | # generated using pymatgen
data_Ag3PS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61614000
_cell_length_b 6.91924100
_cell_length_c 7.75803400
_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_Ag3PS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61614000
_cell_length_b 6.91924100
_cell_length_c 7.75803400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.11658173316,
5.604010912997,
2.057329762358001
],
[
2.8085117331599996,
1.315230087003,
1.8216872376420004
],
[
2.8085117331599996,
1.315230087003,
5.936346762358
],
[
6.11658173316,
5.604010912997,
5.700704237642001
],
[
2.596557072119999,
... | [
[
6.61614,
0,
4.0512173368553848e-16
],
[
-4.2368131715895657e-16,
6.919241,
4.2368131715895657e-16
],
[
0,
0,
7.758034
]
] | [
47,
47,
47,
47,
47,
47,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.431093 | 0.9998 | 0 | 31 | 31 | [
"Ag",
"P",
"S"
] |
mp-561242 | mp-561242 | TaAgS3 | # generated using pymatgen
data_TaAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37868464
_cell_length_b 7.37868464
_cell_length_c 7.78558500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.42397583
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39192400
_cell_length_b 14.36227000
_cell_length_c 7.78558500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6959620006277538,
3.405926157566012,
3.809673594540001
],
[
1.370269347645285e-16,
3.7752088438803915,
7.702466094540001
],
[
1.6959620006277534,
7.13757423652763,
1.8997917381900011
],
[
1.8982858928923458e-16,
0.043560764918773996,
5.79258423819
],... | [
[
3.3919240012555076,
0,
9.608538683489426e-16
],
[
-1.6959620006277536,
7.181135001446403,
4.518141263146871e-16
],
[
0,
0,
7.785585
]
] | [
73,
73,
47,
47,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.959815 | 0.004 | 0.000201 | 36 | 36 | [
"Ta",
"Ag",
"S"
] |
mp-973471 | mp-973471 | KReO3 | # generated using pymatgen
data_KReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93905800
_cell_length_b 3.93905800
_cell_length_c 3.93905800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93905800
_cell_length_b 3.93905800
_cell_length_c 3.93905800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0,
0,
0
],
[
1.9695289999999999,
1.969529,
1.9695290000000003
],
[
1.9695289999999999,
1.969529,
2.4119773856778873e-16
],
[
1.969529,
0,
1.9695290000000003
],
[
-1.2059886928389436e-16,
1.969529,
1.9695290000000003
]
] | [
[
3.939058,
0,
2.4119773856778873e-16
],
[
-2.4119773856778873e-16,
3.939058,
2.4119773856778873e-16
],
[
0,
0,
3.939058
]
] | [
19,
75,
8,
8,
8
] | [
1,
1,
1
] | -2.086754 | 0 | 0.037232 | 221 | 221 | [
"K",
"Re",
"O"
] |
mp-607816 | mp-607816 | UFeGe | # generated using pymatgen
data_UFeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43672000
_cell_length_b 7.13657341
_cell_length_c 6.91394083
_cell_angle_alpha 94.09824711
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_UFeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91394083
_cell_length_b 4.43672000
_cell_length_c 7.13657341
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.09824711
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
3.32754,
1.3459640798446526,
3.352674550246479
],
[
1.1091799999999998,
4.939061233881023,
-0.07385956370468709
],
[
3.32754,
1.9572004408621653,
6.716314856035078
],
[
1.1091799999999996,
5.550297594898536,
3.289780742083912
],
[
1.10918,
0.... | [
[
4.43672,
0,
2.7167074733565227e-16
],
[
-4.2227423930284056e-16,
6.896261674743188,
-0.4941181176696078
],
[
0,
0,
7.136573409999999
]
] | [
92,
92,
92,
92,
26,
26,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.327514 | 0 | 0 | 11 | 11 | [
"Fe",
"Ge",
"U"
] |
mp-38194 | mp-38194 | YOF | # generated using pymatgen
data_YOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84710071
_cell_length_b 3.84710071
_cell_length_c 3.84710071
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YOF... | # generated using pymatgen
data_YOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44062200
_cell_length_b 5.44062200
_cell_length_c 5.44062200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YOF... | [
[
0,
0,
0
],
[
3.3316869457771507,
2.35585843214972,
5.770651064999999
],
[
1.1105623152590502,
0.7852861440499066,
1.9235503549999997
]
] | [
[
3.3316869457771507,
0,
1.9235503549999995
],
[
1.11056231525905,
3.1411445761996264,
1.9235503550000002
],
[
0,
0,
3.8471007099999994
]
] | [
39,
8,
9
] | [
1,
1,
1
] | -4.173209 | 5.6838 | 0.055881 | 216 | 216 | [
"Y",
"O",
"F"
] |
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