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-1218107 | mp-1218107 | SrPrCoRuO6 | # generated using pymatgen
data_SrPrCoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66262900
_cell_length_b 5.61239600
_cell_length_c 9.70411899
_cell_angle_alpha 54.77886112
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrPrCoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61239600
_cell_length_b 5.66262900
_cell_length_c 9.70411899
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.22113888
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.7775188199527396,
1.219684985568,
5.956339868535735
],
[
5.583711314818013,
4.442944014431999,
1.9980870942953814
],
[
2.864628647378348,
1.6856117623170002,
1.9731595478539565
],
[
0.05843615251307345,
3.9770172376829995,
5.93141232209431
],
[
... | [
[
5.612384989730546,
0,
0.011117007837491246
],
[
-3.4673602398044887e-16,
5.662629,
3.4673602398044887e-16
],
[
0,
0,
7.927622556318199
]
] | [
38,
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59,
27,
27,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.335681 | 0 | 0.056269 | 7 | 7 | [
"Co",
"O",
"Pr",
"Ru",
"Sr"
] |
mp-1030274 | mp-1030274 | Te3Mo2S | # generated using pymatgen
data_Te3Mo2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45176956
_cell_length_b 3.45176956
_cell_length_c 39.55331300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999157
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Te3Mo2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45176956
_cell_length_b 3.45176956
_cell_length_c 39.55331300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7258849999112078,
0.9964400000013431,
11.684088213513002
],
[
8.344521370246951e-16,
1.9928800000026865,
37.683232361360005
],
[
8.344521370246951e-16,
1.9928800000026865,
22.842433790630004
],
[
8.344521370246951e-16,
1.9928800000026865,
33.9840878696... | [
[
3.4517699998224147,
0,
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],
[
-1.7258849999112063,
2.9893200000040294,
2.113599271524134e-16
],
[
0,
0,
39.553313
]
] | [
52,
52,
52,
52,
52,
52,
42,
42,
42,
42,
16,
16
] | [
1,
1,
1
] | -0.658394 | 0.3323 | 0.059528 | 156 | 156 | [
"Mo",
"S",
"Te"
] |
mp-31154 | mp-31154 | Ca5Hg3 | # generated using pymatgen
data_Ca5Hg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43310623
_cell_length_b 9.43310623
_cell_length_c 9.43310623
_cell_angle_alpha 128.15090267
_cell_angle_beta 128.15090267
_cell_angle_gamma 76.38069906
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca5Hg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24806600
_cell_length_b 8.24806600
_cell_length_c 14.82810801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8326016957942355,
3.6039975825925166,
-3.6059486200211994
],
[
0,
0,
0
],
[
1.4677409056116877,
3.4826653999769572,
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],
[
5.4767528932076575,
2.2491179393878507,
-1.268675725015964
],
[
1.860807209170947,
7.0866629825694... | [
[
7.418067627453833,
0,
-3.6059486203836664
],
[
-1.7528642358653606,
7.207995165185034,
-3.605948619658733
],
[
0,
0,
9.43310623
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.435396 | 0 | 0.009827 | 140 | 140 | [
"Ca",
"Hg"
] |
mp-1103607 | mp-1103607 | BiPtSe | # generated using pymatgen
data_BiPtSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55415200
_cell_length_b 6.55415200
_cell_length_c 6.55415200
_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_BiPtSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55415200
_cell_length_b 6.55415200
_cell_length_c 6.55415200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8348482193039998,
4.111924219304,
5.719303780696
],
[
4.111924219304,
5.719303780696,
0.8348482193040005
],
[
5.719303780696,
0.834848219304,
4.111924219304
],
[
2.4422277806959998,
2.4422277806959998,
2.442227780696
],
[
3.2088669401359997,
... | [
[
6.554152,
0,
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],
[
-4.013260633962612e-16,
6.554152,
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],
[
0,
0,
6.554152
]
] | [
83,
83,
83,
83,
78,
78,
78,
78,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.50096 | 0 | 0 | 198 | 198 | [
"Bi",
"Pt",
"Se"
] |
mvc-10314 | mvc-10314 | CaHo(FeO3)2 | # generated using pymatgen
data_CaHo(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33584000
_cell_length_b 5.56066500
_cell_length_c 7.63754600
_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_CaHo(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33584000
_cell_length_b 5.56066500
_cell_length_c 7.63754600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.61043699568,
1.1006780301,
2.2724025687945625e-16
],
[
5.27835699568,
4.4599869699,
3.8187730000000006
],
[
0.09573030543999976,
3.7943197627500003,
2.3819686822659136e-16
],
[
2.76365030544,
1.76634523725,
3.8187730000000006
],
[
0.00531983247... | [
[
5.33584,
0,
3.2672596883812067e-16
],
[
-3.4049252966903585e-16,
5.560665,
3.4049252966903585e-16
],
[
0,
0,
7.637546
]
] | [
20,
20,
67,
67,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.552275 | 0 | 0 | 31 | 31 | [
"Ca",
"Fe",
"Ho",
"O"
] |
mp-3822 | mp-3822 | SrCO3 | # generated using pymatgen
data_SrCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16318600
_cell_length_b 6.13691100
_cell_length_c 8.51126900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16318600
_cell_length_b 6.13691100
_cell_length_c 8.51126900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.2907965,
1.571822466786,
3.5418284140460004
],
[
3.8723894999999993,
4.565088533214,
4.9694405859540005
],
[
1.2907964999999997,
4.640277966785999,
0.7138060859540004
],
[
3.8723894999999997,
1.4966330332139999,
7.797462914046001
],
[
1.2907964... | [
[
5.163186,
0,
3.161539604151213e-16
],
[
-3.757774206401091e-16,
6.136911,
3.757774206401091e-16
],
[
0,
0,
8.511269
]
] | [
38,
38,
38,
38,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.70039 | 4.4424 | 0 | 62 | 62 | [
"Sr",
"C",
"O"
] |
mp-1188177 | mp-1188177 | H2 | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69733700
_cell_length_b 4.95513100
_cell_length_c 5.47736500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_... | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69733700
_cell_length_b 4.95513100
_cell_length_c 5.47736500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_... | [
[
2.42171209035,
1.8662757641849999,
4.10802375
],
[
4.62429340965,
4.343841264185,
4.10802375
],
[
2.27562490965,
3.0888552358149997,
1.3693412500000002
],
[
0.07304359034999995,
0.611289735815,
1.36934125
],
[
2.147702331129,
2.55789312864099... | [
[
4.697337,
0,
2.8762893607832153e-16
],
[
-3.0341426592529115e-16,
4.955131,
3.0341426592529115e-16
],
[
0,
0,
5.477365
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | 0.035319 | 7.3968 | 0.035319 | 62 | 62 | [
"H"
] |
mp-1113304 | mp-1113304 | Cs2HgBiF6 | # generated using pymatgen
data_Cs2HgBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92489611
_cell_length_b 6.92489611
_cell_length_c 6.92489611
_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_Cs2HgBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.79328200
_cell_length_b 9.79328200
_cell_length_c 9.79328200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9990453166093458,
1.4135384992736775,
3.462448054999999
],
[
5.997135949828038,
4.240615497821032,
10.387344164999998
],
[
3.9980906332186916,
2.8270769985473545,
6.924896109999998
],
[
0,
0,
0
],
[
2.9243674108521125,
4.345550941853113,
... | [
[
5.9971359498280385,
0,
3.462448054999999
],
[
1.9990453166093447,
5.65415399709471,
3.4624480549999985
],
[
0,
0,
6.924896109999999
]
] | [
55,
55,
80,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.507801 | 0 | 0.07042 | 225 | 225 | [
"Bi",
"Cs",
"F",
"Hg"
] |
mp-1221749 | mp-1221749 | Mn3FeP4 | # generated using pymatgen
data_Mn3FeP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13255000
_cell_length_b 5.16150700
_cell_length_c 5.81082202
_cell_angle_alpha 89.99576998
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3FeP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16150700
_cell_length_b 3.13255000
_cell_length_c 5.81082202
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00423002
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.566275,
0.032584593602198175,
1.1233156536223758
],
[
-1.570303301547212e-16,
2.564499907468045,
4.076893546719575
],
[
-3.1491652682487463e-16,
5.142977175853997,
4.651530153216369
],
[
1.5662749999999999,
2.60707717859501,
1.7743235997477145
],
[... | [
[
3.13255,
0,
1.9181336653345209e-16
],
[
-3.160511504550081e-16,
5.1615069859334985,
0.0003810625844671137
],
[
0,
0,
5.81082202
]
] | [
25,
25,
25,
26,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.601432 | 0 | 0.010421 | 6 | 6 | [
"Fe",
"Mn",
"P"
] |
mp-755764 | mp-755764 | Na2NiO3 | # generated using pymatgen
data_Na2NiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24138219
_cell_length_b 5.24138219
_cell_length_c 5.62082515
_cell_angle_alpha 80.77633949
_cell_angle_beta 99.22366051
_cell_angle_gamma 59.99480182
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2NiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24097037
_cell_length_b 9.07857801
_cell_length_c 5.62082515
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.69938489
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4821595178940044,
3.110384375846834,
3.6505475189807743
],
[
4.964319035788011,
1.4289046285325775,
4.490682462961548
],
[
2.4821595178940057,
0,
3.6505475189807743
],
[
0,
0,
0
],
[
4.9643190357880105,
3.023801977377301,
7.301095037961... | [
[
4.964319035788011,
0,
1.6802698879615479
],
[
2.482159517894004,
4.539289004379412,
0.8401349439807743
],
[
0,
0,
5.62082515
]
] | [
11,
11,
11,
11,
28,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.2873 | 1.321 | 0.040552 | 12 | 12 | [
"Na",
"Ni",
"O"
] |
mp-1209047 | mp-1209047 | RbSrCl3 | # generated using pymatgen
data_RbSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69630400
_cell_length_b 5.69630400
_cell_length_c 5.69630400
_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_RbSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69630400
_cell_length_b 5.69630400
_cell_length_c 5.69630400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.848152,
2.848152,
2.8481520000000002
],
[
0,
0,
0
],
[
2.848152,
0,
1.743990115142566e-16
],
[
-1.743990115142566e-16,
2.848152,
1.743990115142566e-16
],
[
0,
0,
2.848152
]
] | [
[
5.696304,
0,
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],
[
-3.487980230285132e-16,
5.696304,
3.487980230285132e-16
],
[
0,
0,
5.696304
]
] | [
37,
38,
17,
17,
17
] | [
1,
1,
1
] | -2.600408 | 4.6662 | 0.041054 | 221 | 221 | [
"Cl",
"Rb",
"Sr"
] |
mp-31380 | mp-31380 | SmPd | # generated using pymatgen
data_SmPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72337266
_cell_length_b 5.72337266
_cell_length_c 4.64635800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.16783844
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80519400
_cell_length_b 10.79576200
_cell_length_c 4.64635800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0.49207698409366174,
3.4847684999999995,
1.3960775736040867
],
[
3.0967133312887642,
1.1615895,
3.0623502521493804
],
[
1.4860570601645016,
3.4847684999999995,
4.216110490542253
],
[
2.1027332552179248,
1.1615895,
0.2423173352112148
]
] | [
[
3.588790315382426,
0,
-1.2649448342465324
],
[
7.471913538306237e-16,
4.646358,
2.845073726196349e-16
],
[
0,
0,
5.72337266
]
] | [
62,
62,
46,
46
] | [
1,
1,
1
] | -0.854551 | 0 | 0 | 63 | 63 | [
"Sm",
"Pd"
] |
mp-1224619 | mp-1224619 | GdAlSi | # generated using pymatgen
data_GdAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81779934
_cell_length_b 7.81779934
_cell_length_c 7.81779934
_cell_angle_alpha 149.21519489
_cell_angle_beta 149.21519489
_cell_angle_gamma 44.09464619
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15013000
_cell_length_b 4.15013000
_cell_length_c 14.49223199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3115210200877728,
2.4945724712183908,
1.1315559721438504
],
[
1.3876537451539923,
1.4971328831462178,
5.040455642103016
],
[
2.9295623236207313,
3.1606905564414536,
2.8234207731254637
],
[
2.156693139057494,
0.16837179222493542,
0.016082952141382584
... | [
[
4.001267359761896,
0,
-1.1015618491384194
],
[
-0.3032635405029814,
3.989758352288692,
-1.1015618489750834
],
[
0,
0,
7.817799339999999
]
] | [
64,
64,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.598652 | 0 | 0 | 109 | 109 | [
"Al",
"Gd",
"Si"
] |
mp-30737 | mp-30737 | YMgAg | # generated using pymatgen
data_YMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76728464
_cell_length_b 7.76728464
_cell_length_c 4.10361000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000544
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76728464
_cell_length_b 7.76728464
_cell_length_c 4.10361000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.051805000000001,
3.9578825029104125,
-2.2850842779530667
],
[
2.0518050000000025,
6.72666544792868,
0.6865276261450809
],
[
2.0518050000000008,
2.768782945018269,
1.5985579291467886
],
[
4.103610000000001,
1.6676547178541359,
-0.9628207947104382
],
... | [
[
4.10361,
0,
2.512736425724535e-16
],
[
2.5753500782093172e-15,
6.7266654479286805,
-3.8836416813305994
],
[
0,
0,
7.76728464
]
] | [
39,
39,
39,
12,
12,
12,
47,
47,
47
] | [
1,
1,
1
] | -0.291612 | 0 | 0 | 189 | 189 | [
"Y",
"Mg",
"Ag"
] |
mp-1217565 | mp-1217565 | TbAlCo4 | # generated using pymatgen
data_TbAlCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94849790
_cell_length_b 4.94849790
_cell_length_c 4.01030200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.59363325
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbAlCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90403000
_cell_length_b 8.59656999
_cell_length_c 4.01030200
_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
],
[
2.005151000000001,
2.1298299994367245,
-1.2149904221053258
],
[
5.394819030871978e-16,
1.4090955276273367,
2.4700885473751164
],
[
1.091358190888612e-15,
2.8505644712461127,
0.04842850841423092
],
[
2.005151000000001,
2.129829999... | [
[
4.010302,
0,
2.4556017539571147e-16
],
[
1.6308400939758095e-15,
4.25965999887345,
-2.4299808442106534
],
[
0,
0,
4.9484979
]
] | [
65,
13,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.243565 | 0 | 0.067112 | 65 | 65 | [
"Al",
"Co",
"Tb"
] |
mp-1102536 | mp-1102536 | AlCuBr4 | # generated using pymatgen
data_AlCuBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79431300
_cell_length_b 5.79431300
_cell_length_c 10.72024100
_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_AlCuBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79431300
_cell_length_b 5.79431300
_cell_length_c 10.72024100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.7739967171769743e-16,
2.8971565,
8.04018075
],
[
2.8971565,
0,
2.68006025
],
[
2.8971565,
2.8971565,
3.5479934343539486e-16
],
[
2.8971565,
2.8971565,
5.3601205
],
[
1.3446804235969998,
4.2873918124029995,
9.36648896652
],
[
4.... | [
[
5.794313,
0,
3.5479934343539486e-16
],
[
-3.5479934343539486e-16,
5.794313,
3.5479934343539486e-16
],
[
0,
0,
10.720241
]
] | [
13,
13,
29,
29,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.213557 | 2.17 | 0 | 112 | 112 | [
"Al",
"Br",
"Cu"
] |
mp-1219073 | mp-1219073 | SmFe2Co2B | # generated using pymatgen
data_SmFe2Co2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10556614
_cell_length_b 5.13788782
_cell_length_c 6.89040502
_cell_angle_alpha 89.99572991
_cell_angle_beta 89.99141012
_cell_angle_gamma 60.20788972
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmFe2Co2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10556614
_cell_length_b 8.91766624
_cell_length_c 6.89040502
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.105515026961513,
0,
0.017564234877238138
],
[
5.1054894991310995,
0,
3.3954612648147027
],
[
6.381908813893691,
2.2293942648168805,
4.909984597905301
],
[
3.8291257725767927,
2.2294388531480602,
4.909601880360831
],
[
5.105256815044443,
2.9... | [
[
5.105566082622339,
0,
0.0007654350928290634
],
[
2.5527824682925457,
4.45883311796494,
0.0003829120323954294
],
[
0,
0,
6.89040502
]
] | [
62,
62,
26,
26,
26,
26,
27,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.24096 | 0 | 0.011689 | 35 | 35 | [
"B",
"Co",
"Fe",
"Sm"
] |
mp-30650 | mp-30650 | Mg2Ga | # generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77751066
_cell_length_b 7.77751066
_cell_length_c 7.00749900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000561
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77751066
_cell_length_b 7.77751066
_cell_length_c 7.00749900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.007499000000002,
4.862884819227066,
2.807588494271593
],
[
3.503749500000001,
1.8726366097775908,
-1.081167128512501
],
[
3.5037495,
8.261138861961816e-17,
2.1623346237358403
],
[
7.007499,
8.261138861961816e-17,
2.1623346237358403
],
[
7.00749... | [
[
7.007499,
0,
4.2908556101891394e-16
],
[
2.5787406514038944e-15,
6.735521429004656,
-3.888754670505069
],
[
0,
0,
7.77751066
]
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.136787 | 0 | 0 | 190 | 190 | [
"Mg",
"Ga"
] |
mp-9370 | mp-9370 | RbLuS2 | # generated using pymatgen
data_RbLuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00290955
_cell_length_b 8.00290955
_cell_length_c 8.00290909
_cell_angle_alpha 28.92418774
_cell_angle_beta 28.92418774
_cell_angle_gamma 28.92418604
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbLuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99728406
_cell_length_b 3.99728406
_cell_length_c 22.98878399
_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
],
[
2.8386000274907532,
1.711578006764372,
4.999733592365215
],
[
4.374572179566056,
2.637716289380587,
7.047228299826856
],
[
1.3026278754154519,
0.7854397241481569,
2.9522388849035712
]
] | [
[
3.8706225896229394,
0,
0.9982790473652131
],
[
1.8065774653585673,
3.423156013528744,
0.9982790473652131
],
[
0,
0,
8.00290909
]
] | [
37,
71,
16,
16
] | [
1,
1,
1
] | -2.08599 | 2.4324 | 0 | 166 | 166 | [
"Lu",
"Rb",
"S"
] |
mp-1205722 | mp-1205722 | KCaI3 | # generated using pymatgen
data_KCaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07196155
_cell_length_b 8.07196155
_cell_length_c 11.75006200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.61584470
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63698800
_cell_length_b 15.46365401
_cell_length_c 11.75006200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3184940012187525,
3.9053148927784576,
8.812546500000002
],
[
5.598229856658072e-16,
3.8265121119463026,
2.9375155000000004
],
[
0,
0,
0
],
[
0,
0,
5.875031
],
[
9.115450947084911e-16,
5.661181878243431,
11.093727036804001
],
[
2... | [
[
4.636988002437504,
0,
1.3135517947868343e-15
],
[
-2.3184940012187507,
7.73182700472476,
4.942650937524003e-16
],
[
0,
0,
11.750062
]
] | [
19,
19,
20,
20,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.797311 | 3.6024 | 0.011521 | 63 | 63 | [
"Ca",
"I",
"K"
] |
mp-558748 | mp-558748 | Sc2O3 | # generated using pymatgen
data_Sc2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88689775
_cell_length_b 6.88689775
_cell_length_c 8.05094014
_cell_angle_alpha 79.63783710
_cell_angle_beta 79.63783710
_cell_angle_gamma 26.99046278
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sc2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.39349200
_cell_length_b 3.21431400
_cell_length_c 8.05094014
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.65978599
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.607157000244666,
6.175962992997997,
0.3185150886373593
],
[
1.6071570002446673,
1.794371717347404,
3.5845836218109635
],
[
-2.720678180483966e-16,
4.053795893633811,
6.190288947249782
],
[
6.176988695168586e-16,
0.40521637611502825,
6.4936816933256685
... | [
[
3.2143140004893347,
0,
1.968199676076894e-16
],
[
-1.607157000244669,
6.581179369113023,
-1.2387433580369733
],
[
0,
0,
8.05094014
]
] | [
21,
21,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.894983 | 3.4902 | 0.073749 | 12 | 12 | [
"O",
"Sc"
] |
mp-570763 | mp-570763 | VCl4 | # generated using pymatgen
data_VCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59860800
_cell_length_b 12.86445300
_cell_length_c 13.46843234
_cell_angle_alpha 61.54162887
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.86445300
_cell_length_b 6.59860800
_cell_length_c 13.46843234
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.45837113
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.482767358495999,
9.743008876165607,
-1.815014899734076
],
[
6.115840641504,
1.566949492088074,
9.153276548996537
],
[
6.115840641504,
4.088029692038767,
1.2500704456346934
],
[
0.48276735849599917,
7.221928676214914,
6.088191203627768
],
[
6.07... | [
[
6.598608,
0,
4.0404820830140587e-16
],
[
-6.925352157085846e-16,
11.309958368253682,
-6.130170690737539
],
[
0,
0,
13.46843234
]
] | [
23,
23,
23,
23,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.63427 | 0 | 0.0039 | 13 | 13 | [
"Cl",
"V"
] |
mp-1246786 | mp-1246786 | DyMg2Cr3S8 | # generated using pymatgen
data_DyMg2Cr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42859964
_cell_length_b 7.42925466
_cell_length_c 7.42975364
_cell_angle_alpha 59.46394959
_cell_angle_beta 59.46151521
_cell_angle_gamma 59.46029266
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_DyMg2Cr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36873426
_cell_length_b 7.36873426
_cell_length_c 18.27140691
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.276974340285748,
3.012809480614776,
7.367889085788624
],
[
1.0652472503445003,
0.7504202576031269,
5.5634350887238835
],
[
7.489138489062222,
5.275150502434428,
9.171852682176283
],
[
5.355319989342384,
6.025022471478589,
12.908931284711695
],
[
... | [
[
6.398647780787004,
0,
3.6535325703227928
],
[
2.1556446513241507,
6.02514899960758,
3.6534155622577473
],
[
0,
0,
7.42859964
]
] | [
66,
12,
12,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.398334 | 0.8209 | 0.048829 | 166 | 166 | [
"Cr",
"Dy",
"Mg",
"S"
] |
mp-1214660 | mp-1214660 | Ba4Nd(IrO4)3 | # generated using pymatgen
data_Ba4Nd(IrO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00502807
_cell_length_b 6.00502807
_cell_length_c 10.78968252
_cell_angle_alpha 71.20737848
_cell_angle_beta 71.20737848
_cell_angle_gamma 59.93844380
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba4Nd(IrO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40423799
_cell_length_b 5.99944000
_cell_length_c 10.78968252
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.83064104
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
7.359801382171536,
4.494868826746156,
6.822070670701091
],
[
1.0910365439056788,
0.6709286045836886,
6.854427666637366
],
[
2.396699114728317,
1.5443719658678017,
2.464229503543211
],
[
6.054138811348898,
3.6214254654620435,
11.212268833795246
],
[
... | [
[
5.750513692101431,
0,
1.7102258740612817
],
[
2.7003242339757834,
5.165797431329844,
1.4433114879876103
],
[
0,
0,
10.522960975289564
]
] | [
56,
56,
56,
56,
60,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.371596 | 0 | 0 | 12 | 12 | [
"Ba",
"Ir",
"Nd",
"O"
] |
mp-1094792 | mp-1094792 | Mg3Zr | # generated using pymatgen
data_Mg3Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46031300
_cell_length_b 4.46031300
_cell_length_c 4.46031300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg3Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46031300
_cell_length_b 4.46031300
_cell_length_c 4.46031300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
2.2301565,
2.2301565,
2.7311540193226645e-16
],
[
2.2301565,
0,
2.2301565
],
[
-1.3655770096613322e-16,
2.2301565,
2.2301565
],
[
0,
0,
0
]
] | [
[
4.460313,
0,
2.7311540193226645e-16
],
[
-2.7311540193226645e-16,
4.460313,
2.7311540193226645e-16
],
[
0,
0,
4.460313
]
] | [
12,
12,
12,
40
] | [
1,
1,
1
] | 0.03614 | 0 | 0.052241 | 221 | 221 | [
"Mg",
"Zr"
] |
mp-2850 | mp-2850 | B2Os | # generated using pymatgen
data_B2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88728900
_cell_length_b 4.09124100
_cell_length_c 4.70918700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2... | # generated using pymatgen
data_B2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88728900
_cell_length_b 4.09124100
_cell_length_c 4.70918700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2... | [
[
-9.067736641507568e-17,
1.480873774842,
3.795209150292
],
[
1.4436444999999998,
2.610367225158,
3.2685713497080005
],
[
-9.067736641507568e-17,
1.480873774842,
0.9139778497080001
],
[
1.4436444999999998,
2.610367225158,
1.4406156502920004
],
[
-2... | [
[
2.887289,
0,
1.767954616031681e-16
],
[
-2.5051625975952084e-16,
4.091241,
2.5051625975952084e-16
],
[
0,
0,
4.709187
]
] | [
5,
5,
5,
5,
76,
76
] | [
1,
1,
1
] | -0.213002 | 0 | 0 | 59 | 59 | [
"B",
"Os"
] |
mp-972984 | mp-972984 | HoErAl2 | # generated using pymatgen
data_HoErAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04860382
_cell_length_b 5.04860382
_cell_length_c 5.04860382
_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_HoErAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13980399
_cell_length_b 7.13980399
_cell_length_c 7.13980399
_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
],
[
2.914812774508773,
2.0610838787443297,
5.04860382
],
[
1.4574063872543863,
1.0305419393721644,
2.5243019100000006
],
[
4.37221916176316,
3.0916258181164937,
7.5729057300000004
]
] | [
[
4.37221916176316,
0,
2.5243019099999997
],
[
1.4574063872543856,
4.122167757488658,
2.5243019099999997
],
[
0,
0,
5.04860382
]
] | [
67,
68,
13,
13
] | [
1,
1,
1
] | -0.392185 | 0 | 0.020729 | 225 | 225 | [
"Ho",
"Er",
"Al"
] |
mp-1104579 | mp-1104579 | Ce2H5 | # generated using pymatgen
data_Ce2H5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70433749
_cell_length_b 6.70433749
_cell_length_c 6.70433749
_cell_angle_alpha 132.19923219
_cell_angle_beta 132.19923219
_cell_angle_gamma 69.91454274
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2H5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43249400
_cell_length_b 5.43249400
_cell_length_c 10.98947600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5092597669316596,
0.03163521817383949,
-1.0419734106390892
],
[
3.01941337573877,
3.684100370633788,
0.10923281736769475
],
[
4.453061808570727,
2.4033415501327933,
3.3443858672031292
],
[
0.971901020819533,
1.1858531659794767,
2.193179638921109
],
... | [
[
4.966664377223235,
0,
-2.200962516580362
],
[
-0.9753499806649318,
4.869953536613265,
-2.200962517130833
],
[
0,
0,
6.7043374899999995
]
] | [
58,
58,
58,
58,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.639726 | 0 | 0 | 141 | 141 | [
"Ce",
"H"
] |
mp-1975 | mp-1975 | TmN | # generated using pymatgen
data_TmN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40285522
_cell_length_b 3.40285522
_cell_length_c 3.40285522
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmN... | # generated using pymatgen
data_TmN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81236400
_cell_length_b 4.81236400
_cell_length_c 4.81236400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmN... | [
[
1.9646393772803226,
1.389209826261033,
3.40285522
],
[
0,
0,
0
]
] | [
[
2.946959065920485,
0,
1.7014276099999996
],
[
0.9823196886401608,
2.778419652522065,
1.7014276100000003
],
[
0,
0,
3.4028552199999997
]
] | [
69,
7
] | [
1,
1,
1
] | -2.002031 | 0.306 | 0 | 225 | 225 | [
"Tm",
"N"
] |
mp-1078265 | mp-1078265 | Cs2YbCl4 | # generated using pymatgen
data_Cs2YbCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50892560
_cell_length_b 9.50892560
_cell_length_c 9.50892560
_cell_angle_alpha 146.98138282
_cell_angle_beta 146.98138282
_cell_angle_gamma 47.39134877
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2YbCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40432400
_cell_length_b 5.40432400
_cell_length_c 17.41451201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.044226757080442,
3.324506105378498,
0.7620837296930512
],
[
1.6821141989238335,
1.836985011467848,
5.675336303569359
],
[
0,
0,
0
],
[
3.9867253124810786,
4.353779694953295,
3.942008297804443
],
[
0.7396156435231971,
0.8077114218930509,
... | [
[
5.181523068096562,
0,
-1.535752783244379
],
[
-0.45518211209228604,
5.161491116846346,
-1.5357527834932099
],
[
0,
0,
9.5089256
]
] | [
55,
55,
70,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.580434 | 5.1321 | 0 | 139 | 139 | [
"Cl",
"Cs",
"Yb"
] |
mp-30487 | mp-30487 | EuCd2 | # generated using pymatgen
data_EuCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32780674
_cell_length_b 6.32780674
_cell_length_c 6.32780674
_cell_angle_alpha 132.38752350
_cell_angle_beta 102.72401162
_cell_angle_gamma 96.06193314
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10837400
_cell_length_b 7.90213600
_cell_length_c 8.46317400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
6.184234434213682,
4.614346948419806,
4.9660174212829435
],
[
0.666325640954397,
1.1614707282335837,
4.817489657858998
],
[
3.9592780772521254,
2.2587143639027825,
3.681374842766966
],
[
2.046920748438409,
1.2767444974242326,
1.6881843367461298
],
[
... | [
[
4.673731704261305,
0,
2.061969178778772
],
[
2.176828370906774,
5.77581767665339,
1.3937311607562604
],
[
0,
0,
6.327806739606909
]
] | [
63,
63,
48,
48,
48,
48
] | [
1,
1,
1
] | -0.328415 | 0 | 0 | 74 | 74 | [
"Cd",
"Eu"
] |
mp-1064554 | mp-1064554 | BiRh | # generated using pymatgen
data_BiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17654692
_cell_length_b 4.17654692
_cell_length_c 5.75025500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001460
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17654692
_cell_length_b 4.17654692
_cell_length_c 5.75025500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
2.0882729991620463,
1.2056653329608438,
4.312691250000001
],
[
2.1551109051686997e-16,
2.411330665921688,
1.4375637500000007
],
[
0,
0,
2.8751275
],
[
0,
0,
0
]
] | [
[
4.176545998324092,
0,
1.1831191905660577e-15
],
[
-2.0882729991620455,
3.6169959988825315,
2.557397408533368e-16
],
[
0,
0,
5.750255
]
] | [
83,
83,
45,
45
] | [
1,
1,
1
] | -0.166398 | 0 | 0 | 194 | 194 | [
"Bi",
"Rh"
] |
mp-1224783 | mp-1224783 | GdDyNi2 | # generated using pymatgen
data_GdDyNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23721400
_cell_length_b 5.46501200
_cell_length_c 10.68787997
_cell_angle_alpha 82.91412528
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdDyNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46501200
_cell_length_b 4.23721400
_cell_length_c 10.68787997
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.08587472
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3841279223113e-16,
2.2604524394706855,
1.9900579077930396
],
[
2.1186069999999995,
4.023406416629398,
4.344745615711926
],
[
-8.582200159937425e-17,
1.4015796498896969,
5.679270261661757
],
[
2.1186069999999995,
4.85715318558672,
0.6597467466146862
... | [
[
4.237214,
0,
2.594545281201176e-16
],
[
-3.320796539184417e-16,
5.423272312468354,
-0.6741465604437562
],
[
0,
0,
10.68787997
]
] | [
64,
64,
64,
66,
66,
66,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.430859 | 0 | 0.001369 | 6 | 6 | [
"Dy",
"Gd",
"Ni"
] |
mp-1215420 | mp-1215420 | Zr3TaFe8 | # generated using pymatgen
data_Zr3TaFe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54957214
_cell_length_b 8.54957214
_cell_length_c 8.54957171
_cell_angle_alpha 33.52298369
_cell_angle_beta 33.52298369
_cell_angle_gamma 33.52298688
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr3TaFe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93119371
_cell_length_b 4.93119371
_cell_length_c 24.18484279
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.292888777768446,
2.628520829374817,
2.845794717050538
],
[
0.0064081885461142385,
0.00392371150150747,
8.528295094035705
],
[
3.428044322075984,
2.0989795848567927,
5.717271300519126
],
[
0.858182137482675,
0.525461930309597,
5.70021550968829
],
[
... | [
[
4.721684574786329,
0,
1.4220982057848486
],
[
2.1466847136533684,
4.2054785653885,
1.4220982057848486
],
[
0,
0,
8.54957171
]
] | [
40,
40,
40,
73,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.245826 | 0 | 0.013507 | 160 | 160 | [
"Fe",
"Ta",
"Zr"
] |
mp-1027143 | mp-1027143 | MoWSeS3 | # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22254763
_cell_length_b 3.22254763
_cell_length_c 36.38927600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999230
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22254763
_cell_length_b 3.22254763
_cell_length_c 36.38927600
_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,
32.972468540704
],
[
0,
0,
19.298652244563996
],
[
1.6112740025288395,
0.9302693347385005,
26.135505808720005
],
[
1.6112740025288395,
0.9302693347385005,
12.461871458960001
],
[
0,
0,
24.41429305392
],
[
0,
0,
27.85... | [
[
3.222548005057678,
0,
9.128735536096087e-16
],
[
-1.6112740025288386,
2.7908080042155015,
1.9732413200896945e-16
],
[
0,
0,
36.389276
]
] | [
42,
42,
74,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.095869 | 0.636 | 0.051002 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1078709 | mp-1078709 | Na2BiAu | # generated using pymatgen
data_Na2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12549383
_cell_length_b 6.12549383
_cell_length_c 6.06685400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.89994128
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63478800
_cell_length_b 9.58106000
_cell_length_c 6.06685400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.5501405,
0.8246164362290347,
2.8802620676393516
],
[
1.5167134999999998,
2.9792318393437136,
4.597194413729044
],
[
1.5167134999999998,
5.146278646019635,
1.877720673503696
],
[
4.5501405,
2.9916632429049557,
0.16078832741400395
],
[
4.5501405,... | [
[
6.066854,
0,
3.714876665997158e-16
],
[
-3.656118775260252e-16,
5.970895082248669,
-1.3675110888569524
],
[
0,
0,
6.12549383
]
] | [
11,
11,
11,
11,
83,
83,
79,
79
] | [
1,
1,
1
] | -0.373702 | 0.5701 | 0 | 63 | 63 | [
"Au",
"Bi",
"Na"
] |
mp-1518389 | mp-1518389 | SrEuNbCrO6 | # generated using pymatgen
data_SrEuNbCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66827240
_cell_length_b 5.66827240
_cell_length_c 5.66827240
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrEuNbCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01614770
_cell_length_b 8.01614770
_cell_length_c 8.01614770
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6362892979900632,
1.1570312585917486,
2.8341362000000005
],
[
4.90886789397019,
3.4710937757752465,
8.5024086
],
[
3.2725785959801272,
2.314062517183497,
5.668272400000001
],
[
0,
0,
0
],
[
2.4506910661190875,
3.4763870086583033,
4.2447... | [
[
4.90886789397019,
0,
2.834136200000001
],
[
1.6362892979900632,
4.628125034366996,
2.8341362000000005
],
[
0,
0,
5.6682724
]
] | [
38,
63,
41,
24,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.07023 | 0 | 0.009353 | 216 | 216 | [
"Cr",
"Eu",
"Nb",
"O",
"Sr"
] |
mp-976793 | mp-976793 | LiEr2Ga | # generated using pymatgen
data_LiEr2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05008592
_cell_length_b 5.05008592
_cell_length_c 5.05008592
_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_LiEr2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14190000
_cell_length_b 7.14190000
_cell_length_c 7.14190000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9156684653427396,
2.061688943535625,
5.050085920000001
],
[
1.4578342326713696,
1.030844471767813,
2.5250429600000004
],
[
4.373502698014109,
3.0925334153034374,
7.575128880000001
],
[
0,
0,
0
]
] | [
[
4.373502698014109,
0,
2.525042960000001
],
[
1.4578342326713685,
4.12337788707125,
2.5250429600000004
],
[
0,
0,
5.05008592
]
] | [
3,
68,
68,
31
] | [
1,
1,
1
] | -0.31233 | 0 | 0.027004 | 225 | 225 | [
"Li",
"Er",
"Ga"
] |
mp-1525 | mp-1525 | CeTe | # generated using pymatgen
data_CeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48306124
_cell_length_b 4.48306124
_cell_length_c 4.48306124
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | # generated using pymatgen
data_CeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34000601
_cell_length_b 6.34000601
_cell_length_c 6.34000601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | [
[
0,
0,
0
],
[
2.5882966137075774,
1.8302020872748057,
4.48306124
]
] | [
[
3.882444920561366,
0,
2.2415306200000003
],
[
1.2941483068537887,
3.6604041745496114,
2.2415306200000003
],
[
0,
0,
4.48306124
]
] | [
58,
52
] | [
1,
1,
1
] | -1.573799 | 0 | 0 | 225 | 225 | [
"Ce",
"Te"
] |
mp-1078693 | mp-1078693 | BaCdSbF | # generated using pymatgen
data_BaCdSbF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66269000
_cell_length_b 4.66269000
_cell_length_c 9.87284700
_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_BaCdSbF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66269000
_cell_length_b 4.66269000
_cell_length_c 9.87284700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.427537095979093e-16,
2.331345,
6.340194250695
],
[
2.331345,
0,
3.532652749305
],
[
2.331345,
2.331345,
2.855074191958186e-16
],
[
0,
0,
0
],
[
-1.427537095979093e-16,
2.331345,
1.8473084021700001
],
[
2.331345,
0,
8.02... | [
[
4.66269,
0,
2.855074191958186e-16
],
[
-2.855074191958186e-16,
4.66269,
2.855074191958186e-16
],
[
0,
0,
9.872847
]
] | [
56,
56,
48,
48,
51,
51,
9,
9
] | [
1,
1,
1
] | -1.956167 | 0.2897 | 0 | 129 | 129 | [
"Ba",
"Cd",
"F",
"Sb"
] |
mp-1025554 | mp-1025554 | PrSi2Ag | # generated using pymatgen
data_PrSi2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07992910
_cell_length_b 9.07992910
_cell_length_c 4.24979100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.67747278
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrSi2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28901800
_cell_length_b 17.64609799
_cell_length_c 4.24979100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1873432500000005,
1.6795240091829553,
6.909983883245065
],
[
1.0624477500000005,
2.488153463056802,
1.1569595867695883
],
[
3.18734325,
0.13558705120437614,
0.5578392053202874
],
[
1.0624477500000007,
4.032090421035381,
7.509104264694366
],
[
3... | [
[
4.249791,
0,
2.6022464725976145e-16
],
[
6.702136539655824e-16,
4.167677472239757,
-1.0129856299853464
],
[
0,
0,
9.0799291
]
] | [
59,
59,
14,
14,
14,
14,
47,
47
] | [
1,
1,
1
] | -0.514661 | 0 | 0 | 63 | 63 | [
"Pr",
"Si",
"Ag"
] |
mp-1223866 | mp-1223866 | In2Te3 | # generated using pymatgen
data_In2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47418300
_cell_length_b 6.44871662
_cell_length_c 7.76818910
_cell_angle_alpha 65.52297559
_cell_angle_beta 73.26287128
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47418300
_cell_length_b 6.44871662
_cell_length_c 13.41356819
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.566132155170802,
4.333392300898044,
-2.5602616905675006
],
[
3.4925880897634696,
0.39470531777373113,
3.845874515025665
],
[
0.030447429837066775,
0.21853267763262635,
0.10124037459890955
],
[
2.3423233636066034,
3.719939191384195,
0.02084087912262777
... | [
[
4.284639222984345,
0,
-1.2884798199246732
],
[
-0.8034914963359782,
5.813894797079556,
-2.6718859909942405
],
[
0,
0,
7.768188812018603
]
] | [
49,
49,
52,
52,
52
] | [
1,
1,
1
] | -0.552711 | 0.1365 | 0.004664 | 44 | 44 | [
"In",
"Te"
] |
mp-1184039 | mp-1184039 | Eu2PdAu | # generated using pymatgen
data_Eu2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24129749
_cell_length_b 5.24129749
_cell_length_c 5.24129749
_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_Eu2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41231399
_cell_length_b 7.41231399
_cell_length_c 7.41231399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.539096775131615,
3.2096261101575543,
7.8619462350000004
],
[
1.513032258377205,
1.069875370052518,
2.620648745000001
],
[
0,
0,
0
],
[
3.02606451675441,
2.139750740105036,
5.241297490000001
]
] | [
[
4.539096775131615,
0,
2.6206487450000004
],
[
1.5130322583772051,
4.279501480210072,
2.6206487450000004
],
[
0,
0,
5.24129749
]
] | [
63,
63,
46,
79
] | [
1,
1,
1
] | -0.720013 | 0 | 0.039086 | 225 | 225 | [
"Au",
"Eu",
"Pd"
] |
mp-2074 | mp-2074 | Li3Sb | # generated using pymatgen
data_Li3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63986075
_cell_length_b 4.63986075
_cell_length_c 4.63986075
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Li3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56175400
_cell_length_b 6.56175400
_cell_length_c 6.56175400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.678824853014879,
1.894215219177877,
4.639860749999999
],
[
1.3394124265074392,
0.9471076095889378,
2.3199303749999993
],
[
4.018237279522318,
2.841322828766816,
6.959791124999999
],
[
0,
0,
0
]
] | [
[
4.018237279522319,
0,
2.3199303749999998
],
[
1.3394124265074387,
3.7884304383557548,
2.3199303749999993
],
[
0,
0,
4.6398607499999995
]
] | [
3,
3,
3,
51
] | [
1,
1,
1
] | -0.685158 | 0.8067 | 0 | 225 | 225 | [
"Li",
"Sb"
] |
mp-19311 | mp-19311 | V2CoO6 | # generated using pymatgen
data_V2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58512043
_cell_length_b 5.13342126
_cell_length_c 13.57456007
_cell_angle_alpha 81.93894687
_cell_angle_beta 97.59772698
_cell_angle_gamma 110.44850861
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61989341
_cell_length_b 3.58512043
_cell_length_c 6.91153719
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.44254966
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2788439827584948,
4.2602461577837065,
9.695618145816718
],
[
2.897551861888103,
0.5238342144831571,
5.057633865390853
],
[
1.4211707956073218,
1.8682011864214472,
2.562674556805421
],
[
3.754957015141122,
2.918209592284255,
12.192233466146828
],
[
... | [
[
3.5537999654317867,
0,
0.47285759304511377
],
[
1.7117948483147545,
4.785228827185388,
0.7190608680205405
],
[
0,
0,
13.573971549489256
]
] | [
23,
23,
23,
23,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.116035 | 2.0224 | 0.008926 | 12 | 12 | [
"V",
"Co",
"O"
] |
mp-558860 | mp-558860 | Ba2YFe3O8 | # generated using pymatgen
data_Ba2YFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96854300
_cell_length_b 3.96854300
_cell_length_c 12.09296800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba2YFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96854300
_cell_length_b 3.96854300
_cell_length_c 12.09296800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9842714999999997,
1.9842715,
1.9638859102320003
],
[
1.9842714999999997,
1.9842715,
10.129082089768001
],
[
1.9842714999999997,
1.9842715,
6.046484
],
[
0,
0,
4.105671472712
],
[
0,
0,
0
],
[
0,
0,
7.987296527288001
],... | [
[
3.968543,
0,
2.4300317411143174e-16
],
[
-2.4300317411143174e-16,
3.968543,
2.4300317411143174e-16
],
[
0,
0,
12.092968
]
] | [
56,
56,
39,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.489018 | 0 | 0.017263 | 123 | 123 | [
"Ba",
"Fe",
"O",
"Y"
] |
mp-1184844 | mp-1184844 | K3Na | # generated using pymatgen
data_K3Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30484600
_cell_length_b 6.30484600
_cell_length_c 6.30484600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3... | # generated using pymatgen
data_K3Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30484600
_cell_length_b 6.30484600
_cell_length_c 6.30484600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3... | [
[
-1.9303023682542483e-16,
3.152423,
3.152423
],
[
3.152423,
0,
3.152423
],
[
3.152423,
3.152423,
3.8606047365084967e-16
],
[
0,
0,
0
]
] | [
[
6.304846,
0,
3.8606047365084967e-16
],
[
-3.8606047365084967e-16,
6.304846,
3.8606047365084967e-16
],
[
0,
0,
6.304846
]
] | [
19,
19,
19,
11
] | [
1,
1,
1
] | 0.02673 | 0 | 0.02673 | 221 | 221 | [
"K",
"Na"
] |
mp-1226857 | mp-1226857 | Ce2FeRu3 | # generated using pymatgen
data_Ce2FeRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07842065
_cell_length_b 5.07842065
_cell_length_c 5.07842088
_cell_angle_alpha 65.39226045
_cell_angle_beta 65.39226045
_cell_angle_gamma 65.39226157
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2FeRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48655802
_cell_length_b 5.48655802
_cell_length_c 11.90824323
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.222870768845305,
1.6419345136206394,
3.4629916643000818
],
[
3.751721007739022,
2.771227322082349,
5.844774585491836
],
[
0,
0,
0
],
[
3.6659928652258964,
4.413161835702989,
8.250429907343939
],
[
0.6786969769337328,
2.2065809178514946,
... | [
[
4.617197822716862,
0,
2.1146726848959587
],
[
1.3573939538674655,
4.413161835702989,
2.1146726848959587
],
[
0,
0,
5.07842088
]
] | [
58,
58,
26,
44,
44,
44
] | [
1,
1,
1
] | -0.27876 | 0 | 0 | 166 | 166 | [
"Ce",
"Fe",
"Ru"
] |
mp-7961 | mp-7961 | Sr3SnO | # generated using pymatgen
data_Sr3SnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18256500
_cell_length_b 5.18256500
_cell_length_c 5.18256500
_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_Sr3SnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18256500
_cell_length_b 5.18256500
_cell_length_c 5.18256500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5912825,
0,
2.5912825
],
[
-1.5867029096557758e-16,
2.5912825,
2.5912825
],
[
2.5912825,
2.5912825,
3.1734058193115515e-16
],
[
0,
0,
0
],
[
2.5912825,
2.5912825,
2.5912825000000006
]
] | [
[
5.182565,
0,
3.1734058193115515e-16
],
[
-3.1734058193115515e-16,
5.182565,
3.1734058193115515e-16
],
[
0,
0,
5.182565
]
] | [
38,
38,
38,
50,
8
] | [
1,
1,
1
] | -1.644296 | 0 | 0 | 221 | 221 | [
"Sr",
"Sn",
"O"
] |
mp-1080794 | mp-1080794 | TbPRu2C | # generated using pymatgen
data_TbPRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83282683
_cell_length_b 5.83282683
_cell_length_c 7.07858800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.93686356
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbPRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80404200
_cell_length_b 11.02799800
_cell_length_c 7.07858800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-8.446262285894642e-17,
0.49439617812997017,
5.308941
],
[
1.9020209994512298,
5.019602819549879,
1.7696470000000022
],
[
1.90202099945123,
2.9697075241744226,
5.308941000000001
],
[
2.506216079664805e-16,
2.5442914735054267,
1.769647000000001
],
[
... | [
[
3.804041998902461,
0,
1.0775973956534232e-15
],
[
-1.9020209994512314,
5.51399899767985,
3.5715763536701517e-16
],
[
0,
0,
7.078588
]
] | [
65,
65,
15,
15,
44,
44,
44,
44,
6,
6
] | [
1,
1,
1
] | -0.679318 | 0 | 0 | 63 | 63 | [
"C",
"P",
"Ru",
"Tb"
] |
mp-1222938 | mp-1222938 | LaCePt2 | # generated using pymatgen
data_LaCePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94493826
_cell_length_b 5.94493826
_cell_length_c 4.49493800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.73237651
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89721000
_cell_length_b 11.23302799
_cell_length_c 4.49493800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.175928196704016,
2.247469,
3.209120762755092
],
[
0.4900145099269488,
4.494938,
1.412381347453913
],
[
1.5056770659419498,
5.11815009583686e-32,
4.3398514944844795
],
[
2.192206219961342,
2.247469,
0.3737137638093335
]
] | [
[
3.6819111553115498,
0,
-1.2774098819819093
],
[
7.228411606692201e-16,
4.494938,
2.752355717032903e-16
],
[
0,
0,
5.944938259999999
]
] | [
57,
58,
78,
78
] | [
1,
1,
1
] | -1.118907 | 0 | 0.014741 | 38 | 38 | [
"Ce",
"La",
"Pt"
] |
mp-2612 | mp-2612 | GeTe | # generated using pymatgen
data_GeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24870483
_cell_length_b 4.24870483
_cell_length_c 4.24870483
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge... | # generated using pymatgen
data_GeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00857599
_cell_length_b 6.00857599
_cell_length_c 6.00857599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge... | [
[
0,
0,
0
],
[
2.4529908773077627,
1.7345264835330572,
4.248704829999999
]
] | [
[
3.679486315961645,
0,
2.1243524149999997
],
[
1.2264954386538807,
3.469052967066115,
2.124352415
],
[
0,
0,
4.248704829999999
]
] | [
32,
52
] | [
1,
1,
1
] | -0.282913 | 0.6198 | 0.020309 | 225 | 225 | [
"Ge",
"Te"
] |
mp-634059 | mp-634059 | H4CSN2 | # generated using pymatgen
data_H4CSN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49760600
_cell_length_b 7.50470300
_cell_length_c 8.52882000
_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_H4CSN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49760600
_cell_length_b 7.50470300
_cell_length_c 8.52882000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3911582030879999,
4.780203127583,
1.1156208289200005
],
[
1.3911582030879999,
4.780203127583,
7.4131991710800005
],
[
4.106447796912,
1.027851627583,
7.4131991710800005
],
[
4.106447796912,
1.027851627583,
1.1156208289200003
],
[
5.459881427628... | [
[
5.497606,
0,
3.366312795436642e-16
],
[
-4.595305253750769e-16,
7.504703,
4.595305253750769e-16
],
[
0,
0,
8.52882
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
16,
16,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.332285 | 2.8393 | 0.05403 | 26 | 26 | [
"C",
"H",
"N",
"S"
] |
mp-11261 | mp-11261 | YAu | # generated using pymatgen
data_YAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61556700
_cell_length_b 3.61556700
_cell_length_c 3.61556700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAu... | # generated using pymatgen
data_YAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61556700
_cell_length_b 3.61556700
_cell_length_c 3.61556700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAu... | [
[
1.8077835,
1.8077835,
1.8077835000000002
],
[
0,
0,
0
]
] | [
[
3.615567,
0,
2.2138962768263991e-16
],
[
-2.2138962768263991e-16,
3.615567,
2.2138962768263991e-16
],
[
0,
0,
3.615567
]
] | [
39,
79
] | [
1,
1,
1
] | -0.864629 | 0 | 0.021048 | 221 | 221 | [
"Y",
"Au"
] |
mp-1186778 | mp-1186778 | SrYbEu2 | # generated using pymatgen
data_SrYbEu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34012022
_cell_length_b 6.34012022
_cell_length_c 6.34012022
_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_SrYbEu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96628400
_cell_length_b 8.96628400
_cell_length_c 8.96628400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.660470115711589,
2.588343241150371,
6.340120219999999
],
[
0,
0,
0
],
[
5.490705173567384,
3.8825148617255563,
9.510180329999999
],
[
1.8302350578557947,
1.294171620575186,
3.170060110000001
]
] | [
[
5.490705173567385,
0,
3.170060109999999
],
[
1.8302350578557933,
5.176686482300742,
3.1700601100000005
],
[
0,
0,
6.340120219999999
]
] | [
38,
70,
63,
63
] | [
1,
1,
1
] | 0.053937 | 0 | 0.053937 | 225 | 225 | [
"Eu",
"Sr",
"Yb"
] |
mp-978283 | mp-978283 | Mg3In | # generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50223860
_cell_length_b 5.50223860
_cell_length_c 5.50223860
_cell_angle_alpha 131.17303927
_cell_angle_beta 131.17303927
_cell_angle_gamma 71.53829979
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54835600
_cell_length_b 4.54835600
_cell_length_c 8.92879800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
1.6441840875530445,
2.0264078430673638,
-1.879920503728488
],
[
2.8929276978358507,
1.013203921533682,
0.8711987963981489
],
[
0.39544047727023834,
3.0396117646010454,
0.8711987961448757
],
[
0,
0,
0
]
] | [
[
4.1416713081186565,
0,
-1.879920503475215
],
[
-0.8533031330125677,
4.0528156861347275,
-1.8799205039817608
],
[
0,
0,
5.5022386
]
] | [
12,
12,
12,
49
] | [
1,
1,
1
] | -0.063488 | 0 | 0.018835 | 139 | 139 | [
"Mg",
"In"
] |
mp-3416 | mp-3416 | Na3AlF6 | # generated using pymatgen
data_Na3AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68111000
_cell_length_b 5.47281600
_cell_length_c 9.58165980
_cell_angle_alpha 55.37627478
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47281600
_cell_length_b 5.68111000
_cell_length_c 9.58165980
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.62372522
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.388351259239544,
3.1448466138199995,
5.901579558707036
],
[
2.8208184913623064,
0.30429161382000003,
5.955481491041551
],
[
0.08442857449502345,
2.5362633861800004,
2.0031278077920214
],
[
2.6519613423722594,
5.37681838618,
1.9492258754575074
],
[
... | [
[
5.472779833734567,
0,
0.0198962640775088
],
[
-3.47867658855201e-16,
5.68111,
3.47867658855201e-16
],
[
0,
0,
7.8848111024215495
]
] | [
11,
11,
11,
11,
11,
11,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.394869 | 6.7252 | 0 | 14 | 14 | [
"Na",
"Al",
"F"
] |
mp-1105554 | mp-1105554 | Tm2ReC2 | # generated using pymatgen
data_Tm2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03640600
_cell_length_b 6.51670400
_cell_length_c 9.72898100
_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_Tm2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03640600
_cell_length_b 6.51670400
_cell_length_c 9.72898100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2591014999999999,
5.329510415392,
9.183846736608
],
[
1.2591014999999999,
2.071158415392,
5.409624763391999
],
[
3.7773045000000005,
1.187193584608,
0.5451342633920002
],
[
3.7773045,
4.445545584608,
4.319356236608
],
[
1.2591014999999999,
... | [
[
5.036406,
0,
3.0839092435532625e-16
],
[
-3.9903303472953765e-16,
6.516704,
3.9903303472953765e-16
],
[
0,
0,
9.728981
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
75,
75,
75,
75,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.461436 | 0 | 0 | 62 | 62 | [
"C",
"Re",
"Tm"
] |
mp-28875 | mp-28875 | Hg2P3Cl | # generated using pymatgen
data_Hg2P3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01548460
_cell_length_b 6.01548460
_cell_length_c 7.77996227
_cell_angle_alpha 84.86078191
_cell_angle_beta 84.86078191
_cell_angle_gamma 96.45650675
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hg2P3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01460800
_cell_length_b 8.97275200
_cell_length_c 7.77996227
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.72770222
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9090554520859997,
5.1290158300867015,
4.43681036386274
],
[
0.5259214496212651,
2.436526493076003,
6.155446331038131
],
[
4.737753290941947,
3.5104274330571226,
0.5468292288627408
],
[
2.354619288477212,
0.8179380960464238,
2.2654651960381313
],
[
... | [
[
5.991302263411194,
0,
-0.538843355049564
],
[
-0.7276275228479827,
5.9469539261331255,
-0.5388433550495639
],
[
0,
0,
7.77996227
]
] | [
80,
80,
80,
80,
15,
15,
15,
15,
15,
15,
17,
17
] | [
1,
1,
1
] | -0.277599 | 1.1841 | 0.005835 | 15 | 15 | [
"Cl",
"Hg",
"P"
] |
mp-867326 | mp-867326 | Al2RuRh | # generated using pymatgen
data_Al2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24729486
_cell_length_b 4.24729486
_cell_length_c 4.24729486
_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_Al2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00658199
_cell_length_b 6.00658199
_cell_length_c 6.00658199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.226088415374357,
0.8669754328454764,
2.123647430000001
],
[
3.6782652461230705,
2.600926298536429,
6.3709422899999995
],
[
0,
0,
0
],
[
2.452176830748713,
1.7339508656909532,
4.24729486
]
] | [
[
3.6782652461230714,
0,
2.1236474299999997
],
[
1.2260884153743565,
3.4679017313819056,
2.1236474299999997
],
[
0,
0,
4.24729486
]
] | [
13,
13,
44,
45
] | [
1,
1,
1
] | -0.926147 | 0 | 0 | 225 | 225 | [
"Al",
"Ru",
"Rh"
] |
mp-1212462 | mp-1212462 | Hf5MnSb2 | # generated using pymatgen
data_Hf5MnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58295600
_cell_length_b 8.24550824
_cell_length_c 8.24550824
_cell_angle_alpha 83.41870090
_cell_angle_beta 70.21172980
_cell_angle_gamma 70.21172980
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf5MnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.97233400
_cell_length_b 10.97233400
_cell_length_c 5.58295600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.3329716588490492,
6.753654311066513,
7.227389774297606
],
[
4.546952824814742,
1.0049574662985405,
3.8532436747691325
],
[
2.2864205016832915,
5.672251242925594,
1.8906575065862372
],
[
5.593503981974071,
5.672251242925594,
9.189975942389845
],
[
... | [
[
5.253282989118466,
0,
1.8900834728060436
],
[
2.626641494545325,
7.758611777365053,
0.9450417362068751
],
[
0,
0,
8.24550824005382
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
25,
25,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.465599 | 0 | 0 | 140 | 140 | [
"Hf",
"Mn",
"Sb"
] |
mp-1181033 | mp-1181033 | HoB2Ru | # generated using pymatgen
data_HoB2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30583900
_cell_length_b 5.90114200
_cell_length_c 6.34561500
_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_HoB2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30583900
_cell_length_b 5.90114200
_cell_length_c 6.34561500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3264597499999997,
3.013819439956,
5.309801226705
],
[
1.32645975,
0.063248439956,
4.208621273295
],
[
3.97937925,
2.8873225600440002,
1.0358137732950004
],
[
3.9793792499999996,
5.837893560044,
2.1369937267050005
],
[
0.44405097174899966,
5... | [
[
5.305839,
0,
3.2488893740705965e-16
],
[
-3.613407330807005e-16,
5.901142,
3.613407330807005e-16
],
[
0,
0,
6.345615
]
] | [
67,
67,
67,
67,
5,
5,
5,
5,
5,
5,
5,
5,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.622062 | 0 | 0 | 62 | 62 | [
"B",
"Ho",
"Ru"
] |
mp-25301 | mp-25301 | Ti(SiO3)2 | # generated using pymatgen
data_Ti(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58171683
_cell_length_b 6.58171683
_cell_length_c 5.36559774
_cell_angle_alpha 75.21110893
_cell_angle_beta 75.21110893
_cell_angle_gamma 84.33640227
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75643800
_cell_length_b 8.83673600
_cell_length_c 5.36559774
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.14491379
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6901361894200684,
5.657299480940425,
1.6470277426279007
],
[
4.063834917135265,
0.7022894001374281,
6.95383582369424
],
[
1.8941331801491343,
2.4171525419200703,
2.0029780732934976
],
[
4.229077253455592,
1.3654991266006318,
3.668760262291684
],
[
... | [
[
5.18785103716303,
0,
1.3696133482481756
],
[
1.5661200693923034,
6.359588881077853,
0.6495333880739655
],
[
0,
0,
6.58171683
]
] | [
22,
22,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.305856 | 3.3238 | 0.039473 | 15 | 15 | [
"O",
"Si",
"Ti"
] |
mp-863743 | mp-863743 | Pm2SiAg | # generated using pymatgen
data_Pm2SiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18397235
_cell_length_b 5.18397235
_cell_length_c 5.18397235
_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_Pm2SiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33124400
_cell_length_b 7.33124400
_cell_length_c 7.33124400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.4894517476161155,
3.1745217745491505,
7.775958525
],
[
1.4964839158720384,
1.0581739248497166,
2.5919861749999997
],
[
0,
0,
0
],
[
2.9929678317440778,
2.1163478496994332,
5.1839723499999995
]
] | [
[
4.4894517476161155,
0,
2.5919861750000006
],
[
1.4964839158720384,
4.232695699398868,
2.591986175
],
[
0,
0,
5.1839723499999995
]
] | [
61,
61,
14,
47
] | [
1,
1,
1
] | -0.431211 | 0 | 0 | 225 | 225 | [
"Pm",
"Si",
"Ag"
] |
mp-4810 | mp-4810 | Pr(CoGe)2 | # generated using pymatgen
data_Pr(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92516441
_cell_length_b 5.92516441
_cell_length_c 5.92516441
_cell_angle_alpha 140.17095250
_cell_angle_beta 140.17095250
_cell_angle_gamma 57.59382346
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03643400
_cell_length_b 4.03643400
_cell_length_c 10.38483001
_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
],
[
0.5751948250833318,
2.821675222952357,
1.5877005707529677
],
[
2.7217733250809633,
0.9405584076507856,
1.5877005710071659
],
[
1.2097532263716344,
1.3804726238435803,
3.339261417341794
],
[
2.087214923792661,
2.381761006759562,
... | [
[
3.7950625750797786,
0,
-1.3748816338657348
],
[
-0.4980944249154837,
3.7622336306031428,
-1.3748816343741312
],
[
0,
0,
5.92516441
]
] | [
59,
27,
27,
32,
32
] | [
1,
1,
1
] | -0.582119 | 0 | 0 | 139 | 139 | [
"Co",
"Ge",
"Pr"
] |
mp-1519936 | mp-1519936 | Ba2TbCeO6 | # generated using pymatgen
data_Ba2TbCeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28695376
_cell_length_b 6.28695376
_cell_length_c 6.28695376
_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_Ba2TbCeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89109527
_cell_length_b 8.89109527
_cell_length_c 8.89109527
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.444661668578095,
3.849957187118034,
9.430430640000003
],
[
1.814887222859365,
1.283319062372678,
3.1434768800000006
],
[
3.62977444571873,
2.566638124745356,
6.286953760000001
],
[
0,
0,
0
],
[
2.715456259275323,
3.8596793043379938,
4.7... | [
[
5.444661668578095,
0,
3.1434768800000015
],
[
1.8148872228593653,
5.133276249490712,
3.143476880000001
],
[
0,
0,
6.28695376
]
] | [
56,
56,
65,
58,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.334116 | 0 | 0.069101 | 225 | 225 | [
"Ba",
"Ce",
"O",
"Tb"
] |
mp-555021 | mp-555021 | TePbO3 | # generated using pymatgen
data_TePbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43069400
_cell_length_b 5.43069400
_cell_length_c 12.17689900
_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_TePbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43069400
_cell_length_b 5.43069400
_cell_length_c 12.17689900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3591506487679998,
1.385538390914,
5.968531398648
],
[
1.3855383909139998,
4.071543351232,
2.9243066486480007
],
[
4.071543351232,
4.045155609086,
12.056980898648002
],
[
4.045155609086,
1.3591506487679998,
9.012756148648002
],
[
4.10413837662,
... | [
[
5.430694,
0,
3.325341012124368e-16
],
[
-3.325341012124368e-16,
5.430694,
3.325341012124368e-16
],
[
0,
0,
12.176899
]
] | [
52,
52,
52,
52,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.548174 | 2.7778 | 0.002718 | 76 | 76 | [
"O",
"Pb",
"Te"
] |
mp-1219896 | mp-1219896 | Pr3MgNi14 | # generated using pymatgen
data_Pr3MgNi14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40133821
_cell_length_b 12.40133821
_cell_length_c 12.40133800
_cell_angle_alpha 23.19176686
_cell_angle_beta 23.19176686
_cell_angle_gamma 23.19177166
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Pr3MgNi14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98552547
_cell_length_b 4.98552547
_cell_length_c 36.18801323
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.3732689486957757,
0.2215574806051345,
10.582249696428638
],
[
6.816789957370407,
4.046173179008024,
3.983080614882428
],
[
1.0862784407419104,
0.6447713248245749,
7.107470366810214
],
[
6.162292660865682,
3.6576898278395755,
7.172706703392639
],
[
... | [
[
4.883768892293946,
0,
1.002127904319336
],
[
2.3390672441594624,
4.287185909269423,
1.002127904319336
],
[
0,
0,
12.401338
]
] | [
59,
59,
59,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.279053 | 0 | 0 | 160 | 160 | [
"Mg",
"Ni",
"Pr"
] |
mp-1078762 | mp-1078762 | RbCu4Se3 | # generated using pymatgen
data_RbCu4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05360600
_cell_length_b 4.05360600
_cell_length_c 10.05035800
_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_RbCu4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05360600
_cell_length_b 4.05360600
_cell_length_c 10.05035800
_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,
5.025179
],
[
-1.2410589032261266e-16,
2.026803,
8.508653183516
],
[
2.026803,
0,
8.508653183516
],
[
-1.2410589032261266e-16,
2.026803,
1.5417048164840002
],
[
2.026803,
0,
1.5417048164840002
],
[
0,
0,
0
],
[
... | [
[
4.053606,
0,
2.4821178064522533e-16
],
[
-2.4821178064522533e-16,
4.053606,
2.4821178064522533e-16
],
[
0,
0,
10.050358
]
] | [
37,
29,
29,
29,
29,
34,
34,
34
] | [
1,
1,
1
] | -0.53406 | 0 | 0.00041 | 123 | 123 | [
"Cu",
"Rb",
"Se"
] |
mp-1228170 | mp-1228170 | Al5AgS8 | # generated using pymatgen
data_Al5AgS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20111182
_cell_length_b 7.20111182
_cell_length_c 7.20111182
_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_Al5AgS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.18391000
_cell_length_b 10.18391000
_cell_length_c 10.18391000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
7.332504110324856,
5.184863379488939,
8.90306579420972
],
[
7.332504110324856,
5.184863379488939,
12.70026966579028
],
[
6.236345771612394,
2.084459401257888,
10.80166773
],
[
4.044029094187468,
5.184863379488939,
10.80166773
],
[
4.1575638477415... | [
[
6.2363457716123945,
0,
3.6005559099999993
],
[
2.0787819238707965,
5.879683179908234,
3.6005559100000006
],
[
0,
0,
7.2011118199999995
]
] | [
13,
13,
13,
13,
13,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.228587 | 1.5513 | 0.029918 | 216 | 216 | [
"Ag",
"Al",
"S"
] |
mp-1279318 | mp-1279318 | Li3FeO4 | # generated using pymatgen
data_Li3FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20744192
_cell_length_b 5.77038665
_cell_length_c 5.20747191
_cell_angle_alpha 89.98513394
_cell_angle_beta 67.39582409
_cell_angle_gamma 90.04013093
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77834114
_cell_length_b 8.66494107
_cell_length_c 5.77038665
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8231501493165352,
2.256816415819844,
0.0025693697992168895
],
[
-1.7769777402199012,
4.657755213808013,
2.8864775534657086
],
[
0.5794661411255185,
4.788123496927552,
1.3929051006113775
],
[
-0.9907445140848149,
2.43110070551424,
4.381500806741672
],... | [
[
5.207440642656786,
0,
0.0036473798220325454
],
[
-2.001558923402426,
4.807444616842643,
0.001351139467018499
],
[
0,
0,
5.77038665
]
] | [
3,
3,
3,
3,
3,
3,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.752632 | 0.0075 | 0.068381 | 41 | 41 | [
"Fe",
"Li",
"O"
] |
mp-1571 | mp-1571 | PrPd3 | # generated using pymatgen
data_PrPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22750600
_cell_length_b 4.22750600
_cell_length_c 4.22750600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22750600
_cell_length_b 4.22750600
_cell_length_c 4.22750600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
2.113753,
2.113753,
2.588600845638115e-16
],
[
2.113753,
0,
2.113753
],
[
-1.2943004228190575e-16,
2.113753,
2.113753
]
] | [
[
4.227506,
0,
2.588600845638115e-16
],
[
-2.588600845638115e-16,
4.227506,
2.588600845638115e-16
],
[
0,
0,
4.227506
]
] | [
59,
46,
46,
46
] | [
1,
1,
1
] | -0.761975 | 0 | 0 | 221 | 221 | [
"Pr",
"Pd"
] |
mp-1176519 | mp-1176519 | LiVO2 | # generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95341413
_cell_length_b 10.51042819
_cell_length_c 5.16268449
_cell_angle_alpha 75.81315835
_cell_angle_beta 89.97684821
_cell_angle_gamma 81.93786104
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96339054
_cell_length_b 2.96339054
_cell_length_c 10.08285084
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6435303702848933,
4.761930741581853,
9.44691604405444
],
[
0.26957973289547627,
2.2660847239159803,
8.610247677711229
],
[
1.072889623289538,
0.1816711390003338,
2.929814092923759
],
[
2.4464277768858467,
2.6820640622900225,
3.7698146910978942
],
[... | [
[
2.9242242063597694,
0,
0.4142074531237189
],
[
-0.1771182743256599,
5.002096395835084,
1.2652951857017876
],
[
0,
0,
10.51042819
]
] | [
3,
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.44385 | 1.6625 | 0.049931 | 186 | 186 | [
"Li",
"O",
"V"
] |
mp-996990 | mp-996990 | BaAgO2 | # generated using pymatgen
data_BaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33448000
_cell_length_b 4.33448000
_cell_length_c 3.73586000
_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_BaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33448000
_cell_length_b 4.33448000
_cell_length_c 3.73586000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8679299999999996,
2.16724,
2.1672400000000005
],
[
0,
0,
0
],
[
3.73586,
2.16724,
3.6146062600233707e-16
],
[
3.73586,
8.546480465585094e-33,
2.1672400000000005
]
] | [
[
3.73586,
0,
2.2875544955313157e-16
],
[
-2.65410352898411e-16,
4.33448,
2.65410352898411e-16
],
[
0,
0,
4.33448
]
] | [
56,
47,
8,
8
] | [
1,
1,
1
] | -1.753214 | 0 | 0 | 123 | 123 | [
"Ba",
"Ag",
"O"
] |
mp-867862 | mp-867862 | SmMgAg2 | # generated using pymatgen
data_SmMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02670190
_cell_length_b 5.02670190
_cell_length_c 5.02670190
_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_SmMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10883000
_cell_length_b 7.10883000
_cell_length_c 7.10883000
_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
],
[
2.9021676951010034,
2.052142457346451,
5.026701899999999
],
[
1.4510838475505012,
1.0260712286732252,
2.5133509499999986
],
[
4.353251542651504,
3.0782136860196774,
7.540052849999998
]
] | [
[
4.353251542651505,
0,
2.5133509499999995
],
[
1.4510838475505006,
4.104284914692904,
2.513350949999999
],
[
0,
0,
5.026701899999999
]
] | [
62,
12,
47,
47
] | [
1,
1,
1
] | -0.303142 | 0 | 0 | 225 | 225 | [
"Sm",
"Mg",
"Ag"
] |
mvc-11360 | mvc-11360 | BiOF | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01445800
_cell_length_b 4.00549000
_cell_length_c 5.83501704
_cell_angle_alpha 89.99333270
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00549000
_cell_length_b 4.01445800
_cell_length_c 5.83501704
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00666730
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | [
[
0.9929769862369868,
2.986965503816,
4.184242888002232
],
[
3.012512986643593,
0.9797365038160007,
1.6512402561967814
],
[
3.009108320166644,
2.9984307958640004,
2.910494887410613
],
[
0.9963816527139359,
0.9912017958640006,
2.9249882567884016
],
[
... | [
[
4.00548997288058,
0,
0.0004661041990139071
],
[
-2.4581465700057428e-16,
4.014458,
2.4581465700057428e-16
],
[
0,
0,
5.83501704
]
] | [
83,
83,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.214856 | 2.6764 | 0.0011 | 4 | 4 | [
"Bi",
"F",
"O"
] |
mp-9126 | mp-9126 | Sr(SbO3)2 | # generated using pymatgen
data_Sr(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35351389
_cell_length_b 5.35351389
_cell_length_c 5.46347400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999868
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35351389
_cell_length_b 5.35351389
_cell_length_c 5.46347400
_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
],
[
2.676756998406101,
1.5454263324729416,
2.731737000000001
],
[
-5.693144101345063e-16,
3.090852664945884,
2.7317370000000007
],
[
3.33420063829862,
2.2977644394108214e-16,
1.6057914972360015
],
[
1.0096566792567898,
1.748776620152... | [
[
5.3535139968122,
0,
1.516527089402121e-15
],
[
-2.6767569984060997,
4.636278997418825,
3.278081824789698e-16
],
[
0,
0,
5.463474
]
] | [
38,
51,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.386594 | 2.8085 | 0 | 162 | 162 | [
"O",
"Sb",
"Sr"
] |
mp-753016 | mp-753016 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16358231
_cell_length_b 5.44705171
_cell_length_c 5.13009049
_cell_angle_alpha 87.03628018
_cell_angle_beta 58.10424284
_cell_angle_gamma 63.00836503
_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 4.99874526
_cell_length_b 5.13009049
_cell_length_c 5.44705171
_cell_angle_alpha 92.96371982
_cell_angle_beta 114.56747734
_cell_angle_gamma 118.71653615
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.3758044050928696,
2.786921741702834,
4.294233423283481
],
[
0.8507117477945889,
3.6992225859322487,
1.281441894758478
],
[
2.1092571577251555,
1.3238246532309756,
-1.3251826571450782
],
[
0.6769178664402999,
2.486213003189082,
2.9125628405758177
],
... | [
[
4.546220127136531,
0,
-2.078301413791715
],
[
-2.831496752336095,
4.269672130993656,
-0.2652441722539291
],
[
0,
0,
5.44705171
]
] | [
23,
23,
23,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.534395 | 1.1571 | 0.072583 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-24853 | mp-24853 | BaNdCo2O5 | # generated using pymatgen
data_BaNdCo2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90297700
_cell_length_b 4.01863100
_cell_length_c 7.80707300
_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_BaNdCo2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90297700
_cell_length_b 4.01863100
_cell_length_c 7.80707300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9514884999999997,
2.0093155,
3.9035365000000004
],
[
1.9514884999999997,
2.0093155,
2.4252929703250165e-16
],
[
0,
0,
1.9144035986219998
],
[
0,
0,
5.892669401378
],
[
1.9514885,
0,
1.485732834338
],
[
1.9514885,
0,
6.32... | [
[
3.902977,
0,
2.3898841450978695e-16
],
[
-2.4607017955521635e-16,
4.018631,
2.4607017955521635e-16
],
[
0,
0,
7.807073
]
] | [
56,
60,
27,
27,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.331457 | 0 | 0.054206 | 47 | 47 | [
"Ba",
"Co",
"Nd",
"O"
] |
mp-1226771 | mp-1226771 | CdAg2Sn3S8 | # generated using pymatgen
data_CdAg2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76363741
_cell_length_b 7.76363741
_cell_length_c 7.76363703
_cell_angle_alpha 59.35563462
_cell_angle_beta 59.35563462
_cell_angle_gamma 59.35563032
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CdAg2Sn3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68790016
_cell_length_b 7.68790016
_cell_length_c 19.10903310
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.467268266845251,
3.143613513005645,
7.688269353774144
],
[
1.0674716214357403,
0.7511790233867509,
5.890475499428507
],
[
7.8670649122547625,
5.536048002624539,
9.486063208119784
],
[
5.594823099804184,
6.28722702601129,
13.473313288161217
],
[
... | [
[
6.679426867772635,
0,
3.806450838774146
],
[
2.2551096659178667,
6.28722702601129,
3.806450838774146
],
[
0,
0,
7.76363703
]
] | [
48,
47,
47,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.638969 | 0.6432 | 0 | 166 | 166 | [
"Ag",
"Cd",
"S",
"Sn"
] |
mp-30731 | mp-30731 | HoSnPd2 | # generated using pymatgen
data_HoSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79676067
_cell_length_b 4.79676067
_cell_length_c 4.79676067
_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_HoSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78364399
_cell_length_b 6.78364399
_cell_length_c 6.78364399
_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
],
[
2.7694110640627096,
1.9582693432917937,
4.7967606699999985
],
[
1.3847055320313544,
0.9791346716458971,
2.3983803349999997
],
[
4.154116596094064,
2.937404014937691,
7.195141004999998
]
] | [
[
4.154116596094064,
0,
2.3983803349999993
],
[
1.384705532031354,
3.9165386865835883,
2.3983803349999993
],
[
0,
0,
4.796760669999999
]
] | [
67,
50,
46,
46
] | [
1,
1,
1
] | -0.884516 | 0 | 0 | 225 | 225 | [
"Ho",
"Sn",
"Pd"
] |
mp-1025313 | mp-1025313 | TiGa5Ni | # generated using pymatgen
data_TiGa5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14101100
_cell_length_b 4.14101100
_cell_length_c 6.42550100
_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_TiGa5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14101100
_cell_length_b 4.14101100
_cell_length_c 6.42550100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-1.267818966595995e-16,
2.0705055,
1.885267695404
],
[
-1.267818966595995e-16,
2.0705055,
4.540233304596
],
[
2.0705055,
0,
1.885267695404
],
[
2.0705055,
0,
4.540233304596
],
[
2.0705055,
2.0705055,
2.5356379... | [
[
4.141011,
0,
2.53563793319199e-16
],
[
-2.53563793319199e-16,
4.141011,
2.53563793319199e-16
],
[
0,
0,
6.425501
]
] | [
22,
31,
31,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.320453 | 0 | 0.045021 | 123 | 123 | [
"Ti",
"Ga",
"Ni"
] |
mp-554089 | mp-554089 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06647700
_cell_length_b 5.08370200
_cell_length_c 7.04176700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06647700
_cell_length_b 5.08370200
_cell_length_c 7.04176700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
5.064273082505,
0.23057130421,
4.399857982241
],
[
2.531034582505,
2.31127969579,
0.8789744822410004
],
[
2.5310345825049994,
4.853130695789999,
2.6419090177590006
],
[
5.064273082505,
2.77242230421,
6.162792517759001
],
[
2.26729912227,
3.33... | [
[
5.066477,
0,
3.102322420501842e-16
],
[
-3.112869691059499e-16,
5.083702,
3.112869691059499e-16
],
[
0,
0,
7.041767
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.264592 | 5.668 | 0.002587 | 33 | 33 | [
"Si",
"O"
] |
mp-759764 | mp-759764 | W(OF)2 | # generated using pymatgen
data_W(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88852900
_cell_length_b 6.60865800
_cell_length_c 7.72072200
_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_W(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88852900
_cell_length_b 6.60865800
_cell_length_c 7.72072200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7402632777590004,
0,
7.548843286836001
],
[
0.14826572224100001,
0,
3.6884822868360003
],
[
1.9122891260330002,
0,
7.47593650899
],
[
0.011206740578,
0,
5.529133294524
],
[
1.976239873967,
0,
3.6155755089900006
],
[
3.8773222594... | [
[
3.888529,
0,
2.3810372966208293e-16
],
[
-4.0466359331797746e-16,
6.608658,
4.0466359331797746e-16
],
[
0,
0,
7.720722
]
] | [
74,
74,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.484499 | 1.7426 | 0.000224 | 26 | 26 | [
"F",
"O",
"W"
] |
mp-1225036 | mp-1225036 | Gd(AlCu)6 | # generated using pymatgen
data_Gd(AlCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62856118
_cell_length_b 6.62856118
_cell_length_c 6.62856118
_cell_angle_alpha 134.86328587
_cell_angle_beta 99.11371862
_cell_angle_gamma 97.82732072
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Gd(AlCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08789000
_cell_length_b 8.59980400
_cell_length_c 8.71252200
_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
],
[
3.149047011359402,
3.984469183972995,
5.680231014246422
],
[
3.867771262725958,
2.1359731809261535,
3.9509155926937964
],
[
6.2128690150585175,
3.9981973361974634,
4.936959909575656
],
[
0.8039492590268423,
2.1222450287016854,
... | [
[
4.698271151754548,
0,
1.9526578979462597
],
[
2.3185471223308123,
6.120442364899149,
1.0499275291572352
],
[
0,
0,
6.628561179836722
]
] | [
64,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.355226 | 0 | 0 | 71 | 71 | [
"Al",
"Cu",
"Gd"
] |
mp-642807 | mp-642807 | TbH2Br | # generated using pymatgen
data_TbH2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.68140772
_cell_length_b 10.68140772
_cell_length_c 10.68140735
_cell_angle_alpha 20.41196499
_cell_angle_beta 20.41196499
_cell_angle_gamma 20.41196536
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TbH2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78522393
_cell_length_b 3.78522393
_cell_length_c 31.36635864
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.892365073090659,
2.88565149108846,
4.869880515343233
],
[
0.6352563663006011,
0.37469167841162804,
7.152914851583034
],
[
4.497256220224411,
2.6526054216757635,
7.064488389193309
],
[
1.030365219166849,
0.607737747824325,
4.958306977732957
],
[
... | [
[
3.725330760409246,
0,
0.670694008463132
],
[
1.8022906789820141,
3.260343169500088,
0.670694008463132
],
[
0,
0,
10.68140735
]
] | [
65,
65,
1,
1,
1,
1,
35,
35
] | [
1,
1,
1
] | -1.301062 | 1.8613 | 0 | 166 | 166 | [
"Br",
"H",
"Tb"
] |
mp-1189634 | mp-1189634 | Ga3Ir | # generated using pymatgen
data_Ga3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55434000
_cell_length_b 6.55434000
_cell_length_c 6.78734600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_Ga3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55434000
_cell_length_b 6.55434000
_cell_length_c 6.78734600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
-2.0066878753808656e-16,
3.27717,
3.393673
],
[
3.27717,
0,
2.0066878753808656e-16
],
[
3.27717,
0,
3.393673
],
[
-2.0066878753808656e-16,
3.27717,
2.0066878753808656e-16
],
[
2.3033458258199992,
4.25099417418,
1.6307820487280005
],
[... | [
[
6.55434,
0,
4.013375750761731e-16
],
[
-4.013375750761731e-16,
6.55434,
4.013375750761731e-16
],
[
0,
0,
6.787346
]
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.35453 | 0 | 0.019378 | 136 | 136 | [
"Ga",
"Ir"
] |
mp-752745 | mp-752745 | Li4MnCr(WO6)2 | # generated using pymatgen
data_Li4MnCr(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08776200
_cell_length_b 5.35385394
_cell_length_c 7.38786394
_cell_angle_alpha 86.16051557
_cell_angle_beta 89.91811855
_cell_angle_gamma 89.89527230
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li4MnCr(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08776200
_cell_length_b 5.35385394
_cell_length_c 7.38786394
_cell_angle_alpha 86.16051557
_cell_angle_beta 89.91811855
_cell_angle_gamma 89.89527230
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.08299279958482,
3.1054191529820527,
2.365189201117132
],
[
2.545577126032476,
0.433398651630531,
5.855534620212133
],
[
5.0916459333389845,
2.8556565735675465,
5.8664078892046065
],
[
2.5436191802688572,
0.2052918489494156,
2.0152531184142024
],
[
... | [
[
5.087756804557981,
0,
0.007270922772179237
],
[
0.009273673940785102,
5.341829485296131,
0.3585021057762856
],
[
0,
0,
7.38786394
]
] | [
3,
3,
3,
3,
25,
24,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.173858 | 0.6416 | 0.070882 | 1 | 1 | [
"Cr",
"Li",
"Mn",
"O",
"W"
] |
mp-1226656 | mp-1226656 | CeCu2SiGe | # generated using pymatgen
data_CeCu2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78352332
_cell_length_b 5.78352332
_cell_length_c 5.78352332
_cell_angle_alpha 138.17854723
_cell_angle_beta 138.17854723
_cell_angle_gamma 60.62965504
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CeCu2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12842800
_cell_length_b 4.12842800
_cell_length_c 9.98542600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.00611938474426377,
0.00708865187358358,
0.01601608696380642
],
[
2.7374350679205617,
0.9373425856906648,
1.381085531959903
],
[
0.5276815589310325,
2.844945350379464,
1.3810855320458533
],
[
2.0580037621475498,
2.3839769574979455,
-0.39717018093756395
... | [
[
3.856520124776335,
0,
-1.4734891532919738
],
[
-0.5629868932027237,
3.8152055293775993,
-1.473489153120073
],
[
0,
0,
5.78352332
]
] | [
58,
29,
29,
14,
32
] | [
1,
1,
1
] | -0.535978 | 0 | 0 | 107 | 107 | [
"Ce",
"Cu",
"Ge",
"Si"
] |
mp-755853 | mp-755853 | Hg(BiO3)2 | # generated using pymatgen
data_Hg(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08321900
_cell_length_b 5.08321900
_cell_length_c 10.50146900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Hg(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08321900
_cell_length_b 5.08321900
_cell_length_c 10.50146900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.5416095,
2.5416095,
5.2507345
],
[
0,
0,
3.4893336060989997
],
[
0,
0,
7.0121353939010005
],
[
2.5416095,
2.5416095,
1.7614008939010002
],
[
2.5416095,
2.5416095,
8.740068106099
],
[
1.01275513746499... | [
[
5.083219,
0,
3.1125739388575047e-16
],
[
-3.1125739388575047e-16,
5.083219,
3.1125739388575047e-16
],
[
0,
0,
10.501469
]
] | [
80,
80,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.100605 | 0 | 0.014361 | 136 | 136 | [
"Bi",
"Hg",
"O"
] |
mp-20358 | mp-20358 | UInAu2 | # generated using pymatgen
data_UInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00061107
_cell_length_b 5.00061107
_cell_length_c 5.00061107
_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_UInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07193200
_cell_length_b 7.07193200
_cell_length_c 7.07193200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8871041473771215,
2.041490920602168,
5.00061107
],
[
0,
0,
0
],
[
4.3306562210656825,
3.0622363809032516,
7.5009166050000005
],
[
1.4435520736885605,
1.0207454603010835,
2.5003055349999985
]
] | [
[
4.330656221065683,
0,
2.5003055350000003
],
[
1.4435520736885596,
4.082981841204336,
2.500305535000001
],
[
0,
0,
5.000611069999999
]
] | [
92,
49,
79,
79
] | [
1,
1,
1
] | -0.220623 | 0 | 0.007805 | 225 | 225 | [
"U",
"In",
"Au"
] |
mp-7038 | mp-7038 | TlPd2Se3 | # generated using pymatgen
data_TlPd2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52436368
_cell_length_b 7.52436368
_cell_length_c 6.03371000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999717
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TlPd2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52436368
_cell_length_b 7.52436368
_cell_length_c 6.03371000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.148773074880001,
2.1720967600059073,
3.7621817327140232
],
[
3.8849369251200017,
4.344193520011815,
-2.1457195587173877e-7
],
[
0,
0,
0
],
[
6.033710000000003,
6.516290280017721,
-3.2185793272378824e-7
],
[
1.2474032499598885e-15,
3.2581451... | [
[
6.03371,
0,
3.6945818192416884e-16
],
[
2.494806499919777e-15,
6.516290280017721,
-3.762182161857933
],
[
0,
0,
7.52436368
]
] | [
81,
81,
46,
46,
46,
46,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.627357 | 0.1909 | 0 | 164 | 164 | [
"Tl",
"Pd",
"Se"
] |
mp-1186481 | mp-1186481 | Pm2NiPd | # generated using pymatgen
data_Pm2NiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01995893
_cell_length_b 5.01995893
_cell_length_c 5.01995893
_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_Pm2NiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09929400
_cell_length_b 7.09929400
_cell_length_c 7.09929400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.347411959334548,
3.074084477056954,
7.529938395
],
[
1.4491373197781845,
1.024694825685651,
2.5099794650000007
],
[
2.8982746395563654,
2.049389651371303,
5.01995893
],
[
0,
0,
0
]
] | [
[
4.347411959334548,
0,
2.5099794650000002
],
[
1.4491373197781827,
4.098779302742606,
2.5099794650000002
],
[
0,
0,
5.01995893
]
] | [
61,
61,
28,
46
] | [
1,
1,
1
] | -0.502115 | 0 | 0 | 225 | 225 | [
"Ni",
"Pd",
"Pm"
] |
mp-1226476 | mp-1226476 | CeUO4 | # generated using pymatgen
data_CeUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83546300
_cell_length_b 3.83546300
_cell_length_c 5.47475500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83546300
_cell_length_b 3.83546300
_cell_length_c 5.47475500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
1.9177314999999997,
1.9177315,
2.7373775000000005
],
[
1.9177315,
0,
4.040692200545
],
[
-1.1742718715495262e-16,
1.9177315,
1.434062799455
],
[
1.9177315,
0,
1.434062799455
],
[
-1.1742718715495262e-16,
1.9177315... | [
[
3.835463,
0,
2.3485437430990523e-16
],
[
-2.3485437430990523e-16,
3.835463,
2.3485437430990523e-16
],
[
0,
0,
5.474755
]
] | [
58,
92,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.894095 | 0 | 0.019033 | 123 | 123 | [
"Ce",
"O",
"U"
] |
mp-1207160 | mp-1207160 | Rb2SbCl6 | # generated using pymatgen
data_Rb2SbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41354225
_cell_length_b 7.41354225
_cell_length_c 7.41354225
_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_Rb2SbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48433200
_cell_length_b 10.48433200
_cell_length_c 10.48433200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.420315920529246,
4.53984892476618,
11.120313374999999
],
[
2.1401053068430826,
1.5132829749220607,
3.706771125000001
],
[
0,
0,
0
],
[
3.1764684225242994,
4.587493125948626,
5.50180469645025
],
[
5.383952804848031,
1.4656387737396135,
9... | [
[
6.420315920529247,
0,
3.7067711249999995
],
[
2.1401053068430818,
6.05313189968824,
3.7067711250000004
],
[
0,
0,
7.413542249999999
]
] | [
37,
37,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.747992 | 0 | 0 | 225 | 225 | [
"Cl",
"Rb",
"Sb"
] |
mp-754504 | mp-754504 | LiMn3CrO8 | # generated using pymatgen
data_LiMn3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85528160
_cell_length_b 5.85528160
_cell_length_c 6.12208218
_cell_angle_alpha 61.28948870
_cell_angle_beta 61.28948870
_cell_angle_gamma 59.83919285
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiMn3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14985199
_cell_length_b 5.84104400
_cell_length_c 6.12208218
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.65918407
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.9024352434134281,
2.4096239595753257,
4.451237044590569
],
[
2.5652018649879103,
5.350440001217928e-16,
1.3961332794601056
],
[
0.9024352434134281,
2.4096239595753257,
1.396568529901241
],
[
3.4676371084013384,
2.4096239595753257,
2.792701809361346
]... | [
[
5.1304037299758205,
0,
2.7922665589202103
],
[
1.8048704868268561,
4.819247919150651,
2.7931370598024814
],
[
0,
0,
6.109337029378658
]
] | [
3,
25,
25,
25,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.976358 | 0.7334 | 0.056227 | 12 | 12 | [
"Cr",
"Li",
"Mn",
"O"
] |
mp-3324 | mp-3324 | Nb2SnO6 | # generated using pymatgen
data_Nb2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05274808
_cell_length_b 9.05274808
_cell_length_c 5.70721612
_cell_angle_alpha 88.00236531
_cell_angle_beta 88.00236531
_cell_angle_gamma 31.80659686
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.41251801
_cell_length_b 4.96117000
_cell_length_c 5.70721612
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.07717013
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.758789577346103,
4.711610445415249,
5.005941170819764
],
[
4.392367646425326,
3.8435885485550316,
1.6866607071976423
],
[
1.955811374123176,
0.9918555505649386,
2.48843046818433
],
[
0.3222333050439533,
1.859877447425155,
5.807710931806452
],
[
... | [
[
4.771283882217211,
0,
-1.3594329353281032
],
[
-0.05668293074793176,
5.703465995980188,
-0.1989435056678027
],
[
0,
0,
9.05274808
]
] | [
41,
41,
41,
41,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.74615 | 1.7927 | 0 | 15 | 15 | [
"Nb",
"O",
"Sn"
] |
mp-1227398 | mp-1227398 | Bi2Te4Pb | # generated using pymatgen
data_Bi2Te4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.42857345
_cell_length_b 14.42857345
_cell_length_c 14.42857363
_cell_angle_alpha 17.88386133
_cell_angle_beta 17.88386133
_cell_angle_gamma 17.88386394
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Bi2Te4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48536338
_cell_length_b 4.48536338
_cell_length_c 42.58283859
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.825948454076038,
1.6584933529035915,
10.897018170333611
],
[
6.589421725384914,
3.867201510794201,
1.4070855442397552
],
[
5.692130969518481,
3.340599282052249,
7.109757786219663
],
[
0.8900467792213336,
0.522350881872141,
8.771940004004348
],
[
... | [
[
4.430849947907159,
0,
0.697175283830882
],
[
2.160575570835451,
3.8683774975534573,
0.6971752838308821
],
[
0,
0,
14.42857363
]
] | [
83,
83,
52,
52,
52,
52,
82
] | [
1,
1,
1
] | -0.49847 | 0.3841 | 0.026427 | 160 | 160 | [
"Bi",
"Pb",
"Te"
] |
mp-1097013 | mp-1097013 | KGaTe2 | # generated using pymatgen
data_KGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41976541
_cell_length_b 7.41976541
_cell_length_c 7.41976541
_cell_angle_alpha 115.39356980
_cell_angle_beta 115.39356980
_cell_angle_gamma 98.18284041
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93024200
_cell_length_b 7.93024200
_cell_length_c 9.71772600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3338525271759374,
4.60804096215929,
-0.5280368723448352
],
[
0,
0,
0
],
[
2.3455818739271592,
1.536013654053097,
3.7098827049735976
],
[
-2.0117293467512223,
3.072027308106194,
3.1818458326815673
],
[
-0.7509244445891023,
5.376047789185838,... | [
[
6.702893094605542,
0,
-3.181845832734374
],
[
-4.023458693502445,
6.144054616212387,
-1.0560737446368644
],
[
0,
0,
7.41976541
]
] | [
19,
19,
31,
31,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.883034 | 1.7035 | 0.025641 | 122 | 122 | [
"Ga",
"K",
"Te"
] |
mp-31486 | mp-31486 | K2SnBi | # generated using pymatgen
data_K2SnBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64331000
_cell_length_b 6.87695400
_cell_length_c 13.62514000
_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_K2SnBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64331000
_cell_length_b 6.87695400
_cell_length_c 13.62514000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.9824825,
2.673464006178,
9.082014193820001
],
[
1.6608274999999997,
4.203489993821999,
4.54312580618
],
[
4.9824825,
4.203489993821999,
2.2694441938200005
],
[
1.6608275,
1.09329814692,
6.962719042800001
],
[
1.6608274999999995,
5.783655853... | [
[
6.64331,
0,
4.0678541636218015e-16
],
[
-4.2109198519917933e-16,
6.876954,
4.2109198519917933e-16
],
[
0,
0,
13.62514
]
] | [
19,
19,
19,
19,
19,
19,
19,
19,
50,
50,
50,
50,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.351988 | 0.1677 | 0 | 57 | 57 | [
"Bi",
"K",
"Sn"
] |
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