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-11563 | mp-11563 | TiRh | # generated using pymatgen
data_TiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11520200
_cell_length_b 3.11520200
_cell_length_c 3.11520200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11520200
_cell_length_b 3.11520200
_cell_length_c 3.11520200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
1.557601,
1.557601,
1.5576010000000002
],
[
0,
0,
0
]
] | [
[
3.115202,
0,
1.9075110789987166e-16
],
[
-1.9075110789987166e-16,
3.115202,
1.9075110789987166e-16
],
[
0,
0,
3.115202
]
] | [
22,
45
] | [
1,
1,
1
] | -0.721255 | 0 | 0.020117 | 221 | 221 | [
"Ti",
"Rh"
] |
mp-754276 | mp-754276 | MnCrO4 | # generated using pymatgen
data_MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13543736
_cell_length_b 5.13547911
_cell_length_c 6.68876600
_cell_angle_alpha 90.00152573
_cell_angle_beta 89.99884087
_cell_angle_gamma 113.40669428
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63846600
_cell_length_b 8.58483700
_cell_length_c 6.68876600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.175542462980021,
4.712833066811835,
3.3446035791851276
],
[
2.0400726410018555,
4.712818928312634,
6.688863204080897
],
[
4.618512859053893,
3.033429141952639,
5.016809656138936
],
[
2.556467870333552,
1.6790316110469188,
1.6722371030659193
],
[
... | [
[
5.135479108179205,
0,
0.00013675273481019977
],
[
2.040078761238139,
4.712833066811835,
0.00010389315857498156
],
[
0,
0,
6.688766
]
] | [
25,
25,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.867895 | 0 | 0.05887 | 63 | 63 | [
"Cr",
"Mn",
"O"
] |
mp-978536 | mp-978536 | SmHoHg2 | # generated using pymatgen
data_SmHoHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31683064
_cell_length_b 5.31683064
_cell_length_c 5.31683064
_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_SmHoHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51913400
_cell_length_b 7.51913400
_cell_length_c 7.51913400
_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
],
[
3.069673601239649,
2.1705870194658856,
5.316830639999999
],
[
4.604510401859474,
3.255880529198829,
7.97524596
],
[
1.5348368006198245,
1.0852935097329428,
2.6584153199999996
]
] | [
[
4.604510401859475,
0,
2.6584153200000005
],
[
1.5348368006198239,
4.341174038931773,
2.65841532
],
[
0,
0,
5.316830639999999
]
] | [
62,
67,
80,
80
] | [
1,
1,
1
] | -0.46942 | 0 | 0 | 225 | 225 | [
"Hg",
"Ho",
"Sm"
] |
mp-653811 | mp-653811 | Sr2NdCu3(PbO4)2 | # generated using pymatgen
data_Sr2NdCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86715600
_cell_length_b 3.86715600
_cell_length_c 16.05067700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Sr2NdCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86715600
_cell_length_b 3.86715600
_cell_length_c 16.05067700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
0,
0,
3.573185663063
],
[
0,
0,
12.477491336937
],
[
0,
0,
0
],
[
1.9335779999999998,
1.933578,
14.303817619382
],
[
1.9335779999999998,
1.933578,
1.7468593806180002
],
[
0,
0,
8.0253385
],
[
1.9335779999999998,
... | [
[
3.867156,
0,
2.367950108601741e-16
],
[
-2.367950108601741e-16,
3.867156,
2.367950108601741e-16
],
[
0,
0,
16.050677
]
] | [
38,
38,
60,
29,
29,
29,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.038163 | 0 | 0.02071 | 123 | 123 | [
"Cu",
"Nd",
"O",
"Pb",
"Sr"
] |
mp-1184024 | mp-1184024 | GaHg3 | # generated using pymatgen
data_GaHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64458216
_cell_length_b 6.64458216
_cell_length_c 5.29960700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000164
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64458216
_cell_length_b 6.64458216
_cell_length_c 5.29960700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3249017500000015,
3.836251235331741,
1.0980655357986963e-7
],
[
3.974705250000001,
1.9181256176658705,
3.322291134903276
],
[
3.9747052500000017,
4.781415305939069,
-1.6370720819739566
],
[
3.974705250000001,
1.9459230941170842,
5.5698935931744835e-8
... | [
[
5.299607,
0,
3.2450733746444536e-16
],
[
2.2031027101216417e-15,
5.754376852997611,
-3.3222909152901687
],
[
0,
0,
6.64458216
]
] | [
31,
31,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | 0.065078 | 0 | 0.065078 | 194 | 194 | [
"Ga",
"Hg"
] |
mp-1209420 | mp-1209420 | Rb3Tm(PO4)2 | # generated using pymatgen
data_Rb3Tm(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69835149
_cell_length_b 5.69835149
_cell_length_c 8.27696800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999405
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Rb3Tm(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69835149
_cell_length_b 5.69835149
_cell_length_c 8.27696800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.8491760012383907,
1.6449723340311984,
1.9692645035280008
],
[
3.142582495113274e-17,
3.2899446680623967,
6.3077034964720005
],
[
0,
0,
0
],
[
0,
0,
4.138484
],
[
2.8491760012383907,
1.6449723340311984,
5.941522155184001
],
[
3.1... | [
[
5.698352002476781,
0,
1.6142117461261231e-15
],
[
-2.849176001238391,
4.934917002093595,
3.489233956322526e-16
],
[
0,
0,
8.276968
]
] | [
37,
37,
37,
69,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.975904 | 4.6417 | 0 | 164 | 164 | [
"O",
"P",
"Rb",
"Tm"
] |
mp-2103 | mp-2103 | CuAu3 | # generated using pymatgen
data_CuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05328600
_cell_length_b 4.05328600
_cell_length_c 4.05328600
_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_CuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05328600
_cell_length_b 4.05328600
_cell_length_c 4.05328600
_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
],
[
2.026643,
2.026643,
2.481921862964389e-16
],
[
2.026643,
0,
2.026643
],
[
-1.2409609314821945e-16,
2.026643,
2.026643
]
] | [
[
4.053286,
0,
2.481921862964389e-16
],
[
-2.481921862964389e-16,
4.053286,
2.481921862964389e-16
],
[
0,
0,
4.053286
]
] | [
29,
79,
79,
79
] | [
1,
1,
1
] | -0.017518 | 0 | 0.006551 | 221 | 221 | [
"Cu",
"Au"
] |
mp-17942 | mp-17942 | MgNi2P | # generated using pymatgen
data_MgNi2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02481500
_cell_length_b 6.34828100
_cell_length_c 6.43095400
_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_MgNi2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02481500
_cell_length_b 6.34828100
_cell_length_c 6.43095400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6345738367199998,
4.76121075,
3.33271329142
],
[
3.14698133672,
1.58707025,
6.3137177085800005
],
[
4.390241163280001,
1.58707025,
3.09824070858
],
[
1.87783366328,
4.76121075,
0.1172362914200004
],
[
3.0157381937349994,
6.012310924637,
... | [
[
5.024815,
0,
3.076811803028804e-16
],
[
-3.8872010033689795e-16,
6.348281,
3.8872010033689795e-16
],
[
0,
0,
6.430954
]
] | [
12,
12,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.563894 | 0 | 0 | 62 | 62 | [
"Mg",
"Ni",
"P"
] |
mp-3701 | mp-3701 | Sc(Al2Fe)4 | # generated using pymatgen
data_Sc(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57373329
_cell_length_b 6.57373329
_cell_length_c 6.57373329
_cell_angle_alpha 98.32423565
_cell_angle_beta 98.32423565
_cell_angle_gamma 135.27158118
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sc(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59740400
_cell_length_b 8.59740400
_cell_length_c 5.00251600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.0893216436949533,
4.039300339058866,
5.638901075466787
],
[
6.163170807956002,
4.039300339058867,
4.741674571218984
],
[
5.40244475767425,
2.0399823304174967,
6.590611665077053
],
[
3.850047695037867,
2.0399823304174967,
3.... | [
[
4.626246226897431,
0,
1.9034211787839284
],
[
2.31312311183539,
6.079282669476362,
0.9517105887281795
],
[
0,
0,
6.57373329
]
] | [
21,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.425528 | 0 | 0 | 139 | 139 | [
"Sc",
"Al",
"Fe"
] |
mp-1105771 | mp-1105771 | Tb5Tl3 | # generated using pymatgen
data_Tb5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09558700
_cell_length_b 9.26319525
_cell_length_c 8.09558700
_cell_angle_alpha 115.91108970
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.91108970
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09558700
_cell_length_b 8.09558700
_cell_length_c 14.56537399
_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
],
[
2.781581344918701,
3.538025334688583,
-3.537576344050615
],
[
3.0220349715752017,
2.2158935713181362,
-0.039210389772835245
],
[
4.2216312141202135,
6.9976692561124745,
-3.5767867338234502
],
[
0.8828261472585067,
5.7539189060067... | [
[
7.281763693267071,
0,
-3.537576344050615
],
[
-1.718601003429669,
7.076050669377166,
-3.537576344050615
],
[
0,
0,
9.26319525
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.281186 | 0 | 0.028203 | 140 | 140 | [
"Tb",
"Tl"
] |
mp-1229201 | mp-1229201 | Ag6HgNO11 | # generated using pymatgen
data_Ag6HgNO11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21974551
_cell_length_b 7.14953352
_cell_length_c 7.10363859
_cell_angle_alpha 60.86573284
_cell_angle_beta 59.88117534
_cell_angle_gamma 59.25309182
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ag6HgNO11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94512800
_cell_length_b 10.14599200
_cell_length_c 10.27413000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.0558678730863775,
2.9190530273485966,
0.08645183976664284
],
[
1.0069841675334568,
5.834834412070152,
1.9525089151086747
],
[
3.0985133644761347,
0.015435142536856123,
1.856232292457859
],
[
4.0974991179046985,
5.817891977037267,
-3.3456432273905152
... | [
[
6.204894768937494,
0,
-3.458462383381617
],
[
-2.0902623215217564,
5.842218976856899,
-3.4584623853696588
],
[
0,
0,
7.14953352
]
] | [
47,
47,
47,
47,
47,
47,
80,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.541549 | 0 | 0 | 42 | 42 | [
"Ag",
"Hg",
"N",
"O"
] |
mp-2334 | mp-2334 | DyCu | # generated using pymatgen
data_DyCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46470100
_cell_length_b 3.46470100
_cell_length_c 3.46470100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | # generated using pymatgen
data_DyCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46470100
_cell_length_b 3.46470100
_cell_length_c 3.46470100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | [
[
0,
0,
0
],
[
1.7323505,
1.7323505,
1.7323505000000001
]
] | [
[
3.464701,
0,
2.1215174948263168e-16
],
[
-2.1215174948263168e-16,
3.464701,
2.1215174948263168e-16
],
[
0,
0,
3.464701
]
] | [
66,
29
] | [
1,
1,
1
] | -0.248232 | 0 | 0 | 221 | 221 | [
"Dy",
"Cu"
] |
mp-1211368 | mp-1211368 | KLaCuTe4 | # generated using pymatgen
data_KLaCuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49221300
_cell_length_b 4.49221300
_cell_length_c 21.26251100
_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_KLaCuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49221300
_cell_length_b 4.49221300
_cell_length_c 21.26251100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.375343567884532e-16,
2.2461065,
2.933865055313
],
[
2.2461065,
0,
18.328645944687
],
[
-1.375343567884532e-16,
2.2461065,
12.806601737899
],
[
2.2461065,
0,
8.455909262101
],
[
0,
0,
0
],
[
2.2461065,
2.2461065,
2.75068... | [
[
4.492213,
0,
2.750687135769064e-16
],
[
-2.750687135769064e-16,
4.492213,
2.750687135769064e-16
],
[
0,
0,
21.262511
]
] | [
19,
19,
57,
57,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.137575 | 0 | 0 | 129 | 129 | [
"Cu",
"K",
"La",
"Te"
] |
mvc-9646 | mvc-9646 | CaPr(NiO3)2 | # generated using pymatgen
data_CaPr(NiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42046100
_cell_length_b 5.42646400
_cell_length_c 7.60236800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CaPr(NiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42046100
_cell_length_b 5.42646400
_cell_length_c 7.60236800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.659587132877,
1.111735959072,
2.309269376552921e-16
],
[
5.369817632877001,
4.314728040928,
3.8011840000000006
],
[
0.04512533782499977,
3.8639299705920003,
2.3936060355714244e-16
],
[
2.7553558378250003,
1.5625340294080001,
3.8011840000000006
],
[... | [
[
5.420461,
0,
3.3190751067765307e-16
],
[
-3.3227508841441714e-16,
5.426464,
3.3227508841441714e-16
],
[
0,
0,
7.602368
]
] | [
20,
20,
59,
59,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.098269 | 0 | 0.019224 | 31 | 31 | [
"Ca",
"Ni",
"O",
"Pr"
] |
mp-1225723 | mp-1225723 | ErLu(B2Ru)2 | # generated using pymatgen
data_ErLu(B2Ru)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28100400
_cell_length_b 5.86722800
_cell_length_c 6.31030200
_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_ErLu(B2Ru)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28100400
_cell_length_b 5.86722800
_cell_length_c 6.31030200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.640502,
2.87212545056,
3.6952560584820002
],
[
2.6405019999999997,
5.80573945056,
2.6150459415180007
],
[
-1.8350168336744411e-16,
2.9968099127879997,
5.775484974594001
],
[
-3.869633615750974e-18,
0.06319591278799999,
0.534817025406
],
[
3.526... | [
[
5.281004,
0,
3.2336823224421845e-16
],
[
-3.592640995033863e-16,
5.867228,
3.592640995033863e-16
],
[
0,
0,
6.310302
]
] | [
68,
68,
71,
71,
5,
5,
5,
5,
5,
5,
5,
5,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.651687 | 0 | 0.000725 | 26 | 26 | [
"B",
"Er",
"Lu",
"Ru"
] |
mp-865171 | mp-865171 | YbHg3 | # generated using pymatgen
data_YbHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67545422
_cell_length_b 6.67545422
_cell_length_c 5.20162100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000218
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67545422
_cell_length_b 6.67545422
_cell_length_c 5.20162100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3004052500000023,
3.8540752062170647,
1.4664053899538964e-7
],
[
3.9012157500000013,
1.927037603108533,
3.3377271833202693
],
[
3.901215750000002,
4.823193979045963,
-1.678569481922137
],
[
3.9012157500000013,
1.915831879446456,
-0.00000326483319814909... | [
[
5.201621,
0,
3.1850742540138273e-16
],
[
2.2133387546749617e-15,
5.781112809325596,
-3.3377268900391908
],
[
0,
0,
6.675454219999999
]
] | [
70,
70,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.452634 | 0 | 0 | 194 | 194 | [
"Yb",
"Hg"
] |
mp-1007976 | mp-1007976 | Cs | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44396400
_cell_length_b 8.23774100
_cell_length_c 10.36718500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
... | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44396400
_cell_length_b 8.23774100
_cell_length_c 10.36718500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
... | [
[
4.568743351684,
6.17830575,
8.999888071905
],
[
3.597202648316,
6.17830575,
3.8162955719050005
],
[
0.8752206483159999,
2.05943525,
1.367296928095
],
[
1.8467613516839998,
2.05943525,
6.550889428094999
]
] | [
[
5.443964,
0,
3.333466543636711e-16
],
[
-5.044161573927458e-16,
8.237741,
5.044161573927458e-16
],
[
0,
0,
10.367185
]
] | [
55,
55,
55,
55
] | [
1,
1,
1
] | 0.054917 | 0 | 0.054917 | 62 | 62 | [
"Cs"
] |
mp-7756 | mp-7756 | SrLiSb | # generated using pymatgen
data_SrLiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84492600
_cell_length_b 8.07711100
_cell_length_c 8.52081300
_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_SrLiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84492600
_cell_length_b 8.07711100
_cell_length_c 8.52081300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6336944999999994,
8.044923712665,
2.501310218589001
],
[
1.2112315,
0.032187287335,
6.019502781411001
],
[
3.6336944999999994,
4.006368212665,
1.7590962814110005
],
[
1.2112314999999998,
4.070742787335,
6.761716718589001
],
[
3.6336944999999994... | [
[
4.844926,
0,
2.966661559002895e-16
],
[
-4.945804066253939e-16,
8.077111,
4.945804066253939e-16
],
[
0,
0,
8.520813
]
] | [
38,
38,
38,
38,
3,
3,
3,
3,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.019762 | 0.6814 | 0 | 62 | 62 | [
"Li",
"Sb",
"Sr"
] |
mp-1224081 | mp-1224081 | In2CuSe3Br | # generated using pymatgen
data_In2CuSe3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84103100
_cell_length_b 5.90063988
_cell_length_c 7.20430179
_cell_angle_alpha 114.02594087
_cell_angle_beta 113.34889724
_cell_angle_gamma 90.27483561
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_In2CuSe3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84103100
_cell_length_b 5.90063988
_cell_length_c 7.20430179
_cell_angle_alpha 114.02594087
_cell_angle_beta 113.34889724
_cell_angle_gamma 90.27483561
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.5630679205178665,
3.9775766154142422,
0.9987839840535367
],
[
5.201185524673733,
0.12412411962360595,
-2.2094155817301067
],
[
2.358230528326492,
2.5017742716424562,
-2.2309205494765565
],
[
3.537939823788829,
4.608551015058521,
-2.193194637722604
],... | [
[
5.3627001008466575,
0,
-2.314971008747251
],
[
-1.067917108885647,
5.282551799106522,
-2.402446780212242
],
[
0,
0,
7.20430179
]
] | [
49,
49,
29,
34,
34,
34,
35
] | [
1,
1,
1
] | -0.759513 | 0.4926 | 0.049829 | 1 | 1 | [
"Br",
"Cu",
"In",
"Se"
] |
mp-20531 | mp-20531 | NdCoGe | # generated using pymatgen
data_NdCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14125500
_cell_length_b 4.14125500
_cell_length_c 6.95372700
_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_NdCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14125500
_cell_length_b 4.14125500
_cell_length_c 6.95372700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0706275,
0,
2.14494663042
],
[
-1.2678936700507431e-16,
2.0706275,
4.80878036958
],
[
2.0706275,
2.0706275,
2.5357873401014863e-16
],
[
0,
0,
0
],
[
2.0706275,
0,
5.679282684075
],
[
-1.2678936700507431e-16,
2.0706275,
1... | [
[
4.141255,
0,
2.5357873401014863e-16
],
[
-2.5357873401014863e-16,
4.141255,
2.5357873401014863e-16
],
[
0,
0,
6.953727
]
] | [
60,
60,
27,
27,
32,
32
] | [
1,
1,
1
] | -0.606734 | 0 | 0 | 129 | 129 | [
"Nd",
"Co",
"Ge"
] |
mp-8409 | mp-8409 | KYO2 | # generated using pymatgen
data_KYO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58152316
_cell_length_b 6.58152316
_cell_length_c 6.58152338
_cell_angle_alpha 30.76169603
_cell_angle_beta 30.76169603
_cell_angle_gamma 30.76170225
_symmetry_Int_Tables_number 1
_chemical_formula_structural KY... | # generated using pymatgen
data_KYO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49128568
_cell_length_b 3.49128568
_cell_length_c 18.79576568
_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
],
[
2.4609980645723146,
1.4925827228572026,
4.216768916207271
],
[
1.125571918805052,
0.6826536044568613,
2.4898179602515818
],
[
3.7964242103395764,
2.3025118412575427,
5.943719872162961
]
] | [
[
3.3662418421447198,
0,
0.9260072262072694
],
[
1.555754286999909,
2.985165445714405,
0.9260072262072694
],
[
0,
0,
6.58152338
]
] | [
19,
39,
8,
8
] | [
1,
1,
1
] | -3.091269 | 4.057 | 0 | 166 | 166 | [
"K",
"Y",
"O"
] |
mp-1095397 | mp-1095397 | SnS2 | # generated using pymatgen
data_SnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44083940
_cell_length_b 7.44083940
_cell_length_c 7.44083940
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | # generated using pymatgen
data_SnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.52293599
_cell_length_b 10.52293599
_cell_length_c 10.52293599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.221977972940078,
2.2782824734996177,
9.301049249999998
],
[
3.22197797294008,
2.278282473499618,
5.580629549999999
],
[
4.295970630586771,
5.315992438165774,
7.4408394
],
[
6.44395594588016,
2.2782824734996194,
7.4408394
],
[
5.344812528176696,... | [
[
6.443955945880161,
0,
3.720419699999999
],
[
2.147985315293385,
6.075419929332312,
3.7204197000000003
],
[
0,
0,
7.440839399999999
]
] | [
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.699795 | 1.3437 | 0.010286 | 227 | 227 | [
"S",
"Sn"
] |
mp-1190091 | mp-1190091 | EuFe4(CuO4)3 | # generated using pymatgen
data_EuFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49060233
_cell_length_b 6.49060233
_cell_length_c 6.49060233
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_EuFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49470201
_cell_length_b 7.49470201
_cell_length_c 7.49470201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.0596992816123056,
4.876569970192233e-18,
-1.0817670554796217
],
[
1.5298496408061528,
2.649777305229839,
1.0817670547601885
],
[
-1.5298496408061526,
2.6497773052298386,
-1.081767054760189
],
[
3.0596992816123056,
5.29955461045... | [
[
6.119398563224611,
0,
-2.1635341109592443
],
[
-3.0596992816123056,
5.299554610459678,
-2.1635341095203784
],
[
0,
0,
6.49060233
]
] | [
63,
26,
26,
26,
26,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.556812 | 0 | 0.032926 | 204 | 204 | [
"Cu",
"Eu",
"Fe",
"O"
] |
mp-1220299 | mp-1220299 | Nd3(GaSi2)2 | # generated using pymatgen
data_Nd3(GaSi2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26584500
_cell_length_b 4.15883100
_cell_length_c 21.55496944
_cell_angle_alpha 84.46404512
_cell_angle_beta 95.67886435
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nd3(GaSi2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15883100
_cell_length_b 4.26584500
_cell_length_c 42.69629400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.5993809097756677,
2.6559967394533484,
15.581754764028297
],
[
0.8301075008767073,
4.0750250732308935,
8.564638233173463
],
[
2.2423646021940913,
1.2505854407029748,
1.5807400663014037
],
[
1.8583778192710583,
2.996431104555955,
19.173849161060108
],
... | [
[
4.139433632620093,
0,
-0.4012037982056402
],
[
-0.04091256865904155,
4.244711666823844,
-0.4221167981498279
],
[
0,
0,
21.554969343858914
]
] | [
60,
60,
60,
60,
60,
60,
31,
31,
31,
31,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.665999 | 0 | 0 | 44 | 44 | [
"Ga",
"Nd",
"Si"
] |
mp-1206323 | mp-1206323 | CsYbH3 | # generated using pymatgen
data_CsYbH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61224800
_cell_length_b 4.61224800
_cell_length_c 4.61224800
_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_CsYbH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61224800
_cell_length_b 4.61224800
_cell_length_c 4.61224800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.306124,
2.306124,
2.3061240000000005
],
[
0,
0,
0
],
[
2.306124,
0,
1.4120936875184455e-16
],
[
-1.4120936875184455e-16,
2.306124,
1.4120936875184455e-16
],
[
0,
0,
2.306124
]
] | [
[
4.612248,
0,
2.824187375036891e-16
],
[
-2.824187375036891e-16,
4.612248,
2.824187375036891e-16
],
[
0,
0,
4.612248
]
] | [
55,
70,
1,
1,
1
] | [
1,
1,
1
] | -0.471928 | 3.3325 | 0.049991 | 221 | 221 | [
"Cs",
"H",
"Yb"
] |
mp-1222900 | mp-1222900 | LaZrNO2 | # generated using pymatgen
data_LaZrNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80212100
_cell_length_b 5.88270300
_cell_length_c 8.42615800
_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_LaZrNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80212100
_cell_length_b 5.88270300
_cell_length_c 8.42615800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.858043574906,
3.179095059042,
2.1065395000000002
],
[
0.04301692509399998,
0.237743559042,
2.1065395
],
[
2.944077425094,
2.7036079409580003,
6.3196185
],
[
5.759104074905999,
5.644959440958001,
6.3196185
],
[
2.9010605,
0,
1.7763872277... | [
[
5.802121,
0,
3.55277445545782e-16
],
[
-3.602116699642266e-16,
5.882703,
3.602116699642266e-16
],
[
0,
0,
8.426158
]
] | [
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57,
57,
57,
40,
40,
40,
40,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.063274 | 1.7294 | 0.052692 | 62 | 62 | [
"La",
"N",
"O",
"Zr"
] |
mp-1217195 | mp-1217195 | Ti5Nb5Ge6 | # generated using pymatgen
data_Ti5Nb5Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66552836
_cell_length_b 7.66552836
_cell_length_c 5.34214700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.93251621
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ti5Nb5Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67334600
_cell_length_b 13.27256800
_cell_length_c 5.34214700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6710734999999994,
6.640939481536244,
-1.8587600126112303
],
[
2.6710735,
1.7028666564147774,
6.682612597807845
],
[
-1.0436732117643212e-16,
1.704447702784129,
0.9854021439940497
],
[
5.342147,
0.001979629487674881,
5.713549887140979
],
[
5.342... | [
[
5.342147,
0,
3.2711216120623174e-16
],
[
-4.0676961670784533e-16,
6.64305197206336,
-3.824942553088792
],
[
0,
0,
7.66552836
]
] | [
22,
22,
22,
22,
22,
41,
41,
41,
41,
41,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.546658 | 0 | 0.041234 | 38 | 38 | [
"Ge",
"Nb",
"Ti"
] |
mp-1378 | mp-1378 | LiC | # generated using pymatgen
data_LiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05428370
_cell_length_b 4.05428370
_cell_length_c 4.05428370
_cell_angle_alpha 126.83623407
_cell_angle_beta 106.52887616
_cell_angle_gamma 96.65966845
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62839200
_cell_length_b 4.84991800
_cell_length_c 5.39091200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiC... | [
[
1.1530802821783597,
0.9436188856693857,
1.7498158438324467
],
[
3.543263690936731,
2.661929503861841,
5.081525187228713
],
[
1.2629675830552327,
3.137256159150521,
1.530202555311016
],
[
0.18852075710885136,
0.46829223038070517,
3.677518932095144
]
] | [
[
3.2448556329510065,
0,
1.6236195436549996
],
[
1.4514883401640837,
3.605548389531226,
1.1534377873132915
],
[
0,
0,
4.054283700092868
]
] | [
3,
3,
6,
6
] | [
1,
1,
1
] | 0.012409 | 3.4502 | 0.015821 | 71 | 71 | [
"Li",
"C"
] |
mp-1174329 | mp-1174329 | Li5Mn2CoO8 | # generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98847918
_cell_length_b 5.87971459
_cell_length_c 5.87974108
_cell_angle_alpha 119.80751289
_cell_angle_beta 73.56913182
_cell_angle_gamma 106.43064312
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17409641
_cell_length_b 5.89682626
_cell_length_c 4.98847918
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.08266092
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.4353412885490741,
2.509568625260702,
4.403480387554402
],
[
5.207872220526355,
2.495322793611945,
2.8772525565127087
],
[
0.8790600752280128,
5.011189946415305,
5.877552830281644
],
[
2.5915968273474426,
1.2695378468184608,
2.9064689280780813
],
[
... | [
[
4.784758287819912,
0,
1.4110324788721624
],
[
0.8719949519286961,
5.026757815369504,
2.9227340503869548
],
[
0,
0,
5.87974108
]
] | [
3,
3,
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.033427 | 1.3357 | 0.039639 | 5 | 5 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-1105178 | mp-1105178 | Er2Sn5 | # generated using pymatgen
data_Er2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38761900
_cell_length_b 4.42273000
_cell_length_c 19.11049100
_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_Er2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38761900
_cell_length_b 4.42273000
_cell_length_c 19.11049100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1938095,
0,
3.830640589477
],
[
-1.3540705344982433e-16,
2.211365,
15.279850410522998
],
[
2.1938095,
2.211365,
12.018530458427001
],
[
0,
0,
7.091960541573
],
[
2.1938095,
2.211365,
17.641696882722
],
[
0,
0,
1.46879411... | [
[
4.387619,
0,
2.686641782114055e-16
],
[
-2.7081410689964866e-16,
4.42273,
2.7081410689964866e-16
],
[
0,
0,
19.110491
]
] | [
68,
68,
68,
68,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.475606 | 0 | 0.004368 | 59 | 59 | [
"Er",
"Sn"
] |
mp-1077167 | mp-1077167 | TmCuSn | # generated using pymatgen
data_TmCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49724216
_cell_length_b 4.49724216
_cell_length_c 7.23002100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000231
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49724216
_cell_length_b 4.49724216
_cell_length_c 7.23002100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.6150105
],
[
0,
0,
0
],
[
2.2486210014879604,
1.2982420009531155,
5.4225157500000005
],
[
5.273049035003164e-16,
2.596484001906231,
1.8075052500000006
],
[
2.2486210014879604,
1.2982420009531155,
1.8075052500000008
],
[
5.... | [
[
4.497242002975921,
0,
1.2739649749998195e-15
],
[
-2.248621001487961,
3.8947260028593464,
2.7537666081172644e-16
],
[
0,
0,
7.230021
]
] | [
69,
69,
29,
29,
50,
50
] | [
1,
1,
1
] | -0.526875 | 0 | 0 | 194 | 194 | [
"Cu",
"Sn",
"Tm"
] |
mp-1101415 | mp-1101415 | Sm4Th3O12 | # generated using pymatgen
data_Sm4Th3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90374845
_cell_length_b 3.90374845
_cell_length_c 23.12412740
_cell_angle_alpha 94.84201545
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm4Th3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90374845
_cell_length_b 3.90374845
_cell_length_c 69.04208612
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.8257750034836598,
0.479042238469527,
13.375968780698246
],
[
5.000740798996494,
2.900993514743941,
10.339312159067445
],
[
1.6720352232305293,
0.9699704594396551,
3.3859850433054675
],
[
3.3180865346595056,
1.924867331980821,
7.078706537497183
],
[... | [
[
3.8898168684267294,
0,
0.32950977372497875
],
[
1.930951904322817,
3.3766995740343217,
0.3295097734300466
],
[
0,
0,
23.124127400294928
]
] | [
62,
62,
62,
62,
90,
90,
90,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.024059 | 2.4431 | 0.0775 | 160 | 160 | [
"O",
"Sm",
"Th"
] |
mp-755871 | mp-755871 | V6O7F5 | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61496800
_cell_length_b 5.62936007
_cell_length_c 7.39209879
_cell_angle_alpha 71.90979678
_cell_angle_beta 72.51004462
_cell_angle_gamma 71.80766807
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61496800
_cell_length_b 5.62936007
_cell_length_c 7.39209879
_cell_angle_alpha 71.90979678
_cell_angle_beta 72.51004462
_cell_angle_gamma 71.80766807
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.554834575540222,
3.530236235884776,
8.540642004968763
],
[
2.2264792264378848,
1.7584116178186147,
6.109248746727322
],
[
4.481539695362306,
3.200888141536964,
4.560948242690074
],
[
2.234682756687553,
1.7131823370767907,
2.3121473508063746
],
[
... | [
[
5.355386082843394,
0,
1.6875146057771757
],
[
1.2919158885536193,
5.192799166684724,
1.7479945506469852
],
[
0,
0,
7.39209879
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.756644 | 0.8134 | 0.030588 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-13045 | mp-13045 | EuCuSn2 | # generated using pymatgen
data_EuCuSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92153635
_cell_length_b 9.92153635
_cell_length_c 4.58623900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.77758936
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuCuSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50123800
_cell_length_b 19.32579599
_cell_length_c 4.58623900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.666242940723899,
1.14655975,
1.5258181687727124
],
[
1.7176550857545028,
3.43967925,
7.374649326691226
],
[
0.7660598767389428,
3.43967925,
3.2890322399717515
],
[
3.6178381497394594,
1.14655975,
5.611435255492187
],
[
1.0901176188562252,
1... | [
[
4.383898026478401,
0,
-1.0210688545360627
],
[
7.375234812730327e-16,
4.586239,
2.808261455737379e-16
],
[
0,
0,
9.92153635
]
] | [
63,
63,
29,
29,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.429923 | 0 | 0.007617 | 63 | 63 | [
"Cu",
"Eu",
"Sn"
] |
mp-1070572 | mp-1070572 | ThSi3Os | # generated using pymatgen
data_ThSi3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82375560
_cell_length_b 5.82375560
_cell_length_c 5.82375560
_cell_angle_alpha 137.14790557
_cell_angle_beta 137.14790557
_cell_angle_gamma 62.21055986
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ThSi3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25483600
_cell_length_b 4.25483600
_cell_length_c 9.97282600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3334672687396596,
3.893239223896665,
2.6708808841797667
],
[
1.3997363809093197,
1.6347868876275826,
3.5669321972978616
],
[
0.5772904551320949,
2.9871806461767,
1.4711026591056622
],
[
2.862650012554706,
1.0304112714818252,
1.4711026591987229
],
[... | [
[
3.9607836163862853,
0,
-1.5542916483000704
],
[
-0.6099354984589365,
3.9135387493897507,
-1.554291648486191
],
[
0,
0,
5.823755599999999
]
] | [
90,
14,
14,
14,
76
] | [
1,
1,
1
] | -0.633416 | 0 | 0 | 107 | 107 | [
"Os",
"Si",
"Th"
] |
mp-1024941 | mp-1024941 | YB2Rh3 | # generated using pymatgen
data_YB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44952827
_cell_length_b 5.44952827
_cell_length_c 3.13289000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000329
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44952827
_cell_length_b 5.44952827
_cell_length_c 3.13289000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.566445,
0,
9.591709276451879e-17
],
[
1.5664450000000008,
1.5731432546672894,
2.724764225331983
],
[
1.5664450000000012,
3.146286509334579,
1.8066396575425908e-7
],
[
1.203027894912973e-32,
1.1537878552132563e-17,
2.724764135
],
[
9.03433053562... | [
[
3.13289,
0,
1.9183418552903757e-16
],
[
1.8068661071241752e-15,
4.719429764001868,
-2.724763864004051
],
[
0,
0,
5.44952827
]
] | [
39,
5,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.697608 | 0 | 0 | 191 | 191 | [
"B",
"Rh",
"Y"
] |
mp-1215267 | mp-1215267 | ZrU4O10 | # generated using pymatgen
data_ZrU4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.61194877
_cell_length_b 15.61194877
_cell_length_c 15.61194846
_cell_angle_alpha 13.99654849
_cell_angle_beta 13.99654849
_cell_angle_gamma 13.99654689
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ZrU4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80430220
_cell_length_b 3.80430220
_cell_length_c 46.37001535
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.389133500130322,
1.976373912815883,
3.614747083490077
],
[
1.1295158030260186,
0.6586773778985295,
6.410490020179906
],
[
4.505975084151079,
2.6276603172380506,
10.128486034868342
],
[
2.246357387046776,
1.3099637823206973,
... | [
[
3.7759597023543456,
0,
0.4635137975241266
],
[
1.8595311848227525,
3.28633769513658,
0.4635137975241266
],
[
0,
0,
15.61194846
]
] | [
40,
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.726962 | 0 | 0.036117 | 166 | 166 | [
"O",
"U",
"Zr"
] |
mp-1113040 | mp-1113040 | Cs2KMoI6 | # generated using pymatgen
data_Cs2KMoI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78424612
_cell_length_b 8.78424612
_cell_length_c 8.78424612
_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_Cs2KMoI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.42280000
_cell_length_b 12.42280000
_cell_length_c 12.42280000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.535793431004963,
1.7930767307519113,
4.392123059999999
],
[
7.607380293014889,
5.379230192255734,
13.17636918
],
[
5.071586862009927,
3.5861534615038217,
8.784246119999999
],
[
0,
0,
0
],
[
3.6865669195161868,
5.544867448335673,
6.38532... | [
[
7.60738029301489,
0,
4.392123059999999
],
[
2.535793431004962,
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4.392123059999999
],
[
0,
0,
8.78424612
]
] | [
55,
55,
19,
42,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.195142 | 1.5148 | 0.077849 | 225 | 225 | [
"Cs",
"I",
"K",
"Mo"
] |
mp-5510 | mp-5510 | U(SiAu)2 | # generated using pymatgen
data_U(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06860783
_cell_length_b 6.06860783
_cell_length_c 6.06860783
_cell_angle_alpha 139.56109219
_cell_angle_beta 139.56109219
_cell_angle_gamma 58.52032773
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_U(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19482600
_cell_length_b 4.19482600
_cell_length_c 10.58862000
_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
],
[
2.0700928311747546,
2.372845858742551,
-0.4481498586529286
],
[
1.3322476623804083,
1.5270901386122087,
3.617152758113364
],
[
0.5835939186364467,
2.924951998016069,
1.5845014497276622
],
[
2.8187465749187166,
0.9749839993386897,... | [
[
3.9363229030598514,
0,
-1.4498024652646706
],
[
-0.5339824095046881,
3.899935997354759,
-1.449802465274894
],
[
0,
0,
6.06860783
]
] | [
92,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.207043 | 0 | 0.015941 | 139 | 139 | [
"Au",
"Si",
"U"
] |
mp-653154 | mp-653154 | Ba2Ca2Tl2Cu3O10 | # generated using pymatgen
data_Ba2Ca2Tl2Cu3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88359700
_cell_length_b 3.89897249
_cell_length_c 18.76179861
_cell_angle_alpha 95.83644012
_cell_angle_beta 95.77023244
_cell_angle_gamma 89.93529747
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Ba2Ca2Tl2Cu3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88359700
_cell_length_b 3.89897249
_cell_length_c 18.76179861
_cell_angle_alpha 95.83644012
_cell_angle_beta 95.77023244
_cell_angle_gamma 89.93529747
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
0.649900363393573,
0.37921046741540326,
13.58257151640037
],
[
3.1612063406375133,
3.082825568331645,
5.941647639556305
],
[
3.563574770850677,
3.3890369541552987,
2.3948741646222436
],
[
0.23668139076972758,
3.8218496375846214,
17.520802734171447
],
... | [
[
3.863919115132535,
0,
0.39045451735432657
],
[
-0.035639716234264006,
3.8785973960867666,
0.3964826950479589
],
[
0,
0,
18.76179861
]
] | [
56,
56,
20,
20,
81,
81,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.928219 | 0 | 0.017068 | 1 | 1 | [
"Ba",
"Ca",
"Cu",
"O",
"Tl"
] |
mp-41742 | mp-41742 | CaNdTiMnO6 | # generated using pymatgen
data_CaNdTiMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67314500
_cell_length_b 5.51242900
_cell_length_c 9.34062971
_cell_angle_alpha 54.46292332
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaNdTiMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51242900
_cell_length_b 5.67314500
_cell_length_c 9.34062971
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.53707668
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.8224859946792873,
1.6958108302550001,
5.670095105468967
],
[
0.06643730960246158,
3.977334169745,
1.8996791482674302
],
[
5.439012471122783,
4.555053217675,
5.642920776678303
],
[
2.682963786045958,
1.1180917823250003,
1.8725048194767664
],
[
5... | [
[
5.51209737015365,
0,
-0.06046537840964995
],
[
-3.4737994326744057e-16,
5.673145,
3.4737994326744057e-16
],
[
0,
0,
7.601297292812723
]
] | [
20,
20,
60,
60,
22,
22,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.236061 | 0.2405 | 0.023723 | 7 | 7 | [
"Ca",
"Mn",
"Nd",
"O",
"Ti"
] |
mp-863738 | mp-863738 | ErCdPd2 | # generated using pymatgen
data_ErCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77719927
_cell_length_b 4.77719927
_cell_length_c 4.77719927
_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_ErCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75598000
_cell_length_b 6.75598000
_cell_length_c 6.75598000
_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
],
[
2.758117284506984,
1.9502834351827127,
4.77719927
],
[
4.137175926760475,
2.9254251527740704,
7.165798904999999
],
[
1.3790586422534927,
0.9751417175913561,
2.3885996350000007
]
] | [
[
4.137175926760475,
0,
2.388599635
],
[
1.3790586422534907,
3.900566870365428,
2.388599635
],
[
0,
0,
4.777199269999999
]
] | [
68,
48,
46,
46
] | [
1,
1,
1
] | -0.755483 | 0 | 0 | 225 | 225 | [
"Er",
"Cd",
"Pd"
] |
mp-865733 | mp-865733 | CoTc3 | # generated using pymatgen
data_CoTc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37801918
_cell_length_b 5.37801918
_cell_length_c 4.30299100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998996
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoTc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37801918
_cell_length_b 5.37801918
_cell_length_c 4.30299100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0757477500000014,
3.1050011354119182,
-5.440926028470454e-7
],
[
3.2272432500000003,
1.5525005677059591,
2.689009317953699
],
[
3.2272432500000012,
3.8792005660149576,
-1.3409532930879902
],
[
3.2272432500000003,
1.556602274205838,
-2.727650472928493e-... | [
[
4.302991,
0,
2.634822077454934e-16
],
[
1.783156523575606e-15,
4.657501703117877,
-2.6890104061389044
],
[
0,
0,
5.37801918
]
] | [
27,
27,
43,
43,
43,
43,
43,
43
] | [
1,
1,
1
] | -0.062479 | 0 | 0 | 194 | 194 | [
"Co",
"Tc"
] |
mp-18135 | mp-18135 | Zr4Co7Ge6 | # generated using pymatgen
data_Zr4Co7Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84049737
_cell_length_b 6.84049737
_cell_length_c 6.84049737
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Zr4Co7Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89872600
_cell_length_b 7.89872600
_cell_length_c 7.89872600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-8.881784197001252e-16,
5.585242714295331,
3.420248685
],
[
-1.6123206926513294,
2.7926213571476657,
-1.1400828947472614
],
[
1.6123206926513285,
2.7926213571476657,
1.1400828947472612
],
[
3.224641385302657,
5.585242714295331,
-1.1400828955054774
],
... | [
[
6.449282770605316,
0,
-2.2801657910109543
],
[
-3.2246413853026588,
5.585242714295331,
-2.280165789494523
],
[
0,
0,
6.84049737
]
] | [
40,
40,
40,
40,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.603046 | 0 | 0 | 229 | 229 | [
"Co",
"Ge",
"Zr"
] |
mp-1078842 | mp-1078842 | GdHg3 | # generated using pymatgen
data_GdHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73428398
_cell_length_b 6.73428398
_cell_length_c 5.07666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999983
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73428398
_cell_length_b 6.73428398
_cell_length_c 5.07666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8074965000000014,
3.888040675312724,
-1.1536048755726854e-8
],
[
1.2691655000000006,
1.9440203376563632,
3.367141984231974
],
[
3.8074965000000005,
0.9620859450044469,
1.6663817322864818
],
[
3.8074965000000005,
0.9620859450044462,
5.067902242004383
... | [
[
5.076662,
0,
3.1085589343265e-16
],
[
2.2328446244485643e-15,
5.832061012969087,
-3.3671420073040736
],
[
0,
0,
6.73428398
]
] | [
64,
64,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.37367 | 0 | 0 | 194 | 194 | [
"Gd",
"Hg"
] |
mp-1582 | mp-1582 | As2O3 | # generated using pymatgen
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.82279300
_cell_length_b 4.65853100
_cell_length_c 7.04693422
_cell_angle_alpha 53.19428205
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65853100
_cell_length_b 13.82279300
_cell_length_c 7.04693422
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.80571795
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9406547382020494,
4.912868610345814,
11.672934004710001
],
[
-0.2664212398350884,
3.550551389009574,
4.761537504710001
],
[
2.281188260709258,
0.7294113892244447,
2.1498589952900002
],
[
4.488264238746395,
2.0917286105606845,
9.06125549529
],
[
... | [
[
4.658531,
0,
2.852527538939359e-16
],
[
-0.4366880010886914,
5.642279999570261,
3.4652322000297294e-16
],
[
0,
0,
13.822793
]
] | [
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.622631 | 4.0676 | 0.006453 | 14 | 14 | [
"As",
"O"
] |
mp-1222717 | mp-1222717 | LaTi2O6 | # generated using pymatgen
data_LaTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83963400
_cell_length_b 3.83963400
_cell_length_c 8.05397800
_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_LaTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83963400
_cell_length_b 3.83963400
_cell_length_c 8.05397800
_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,
4.026989
],
[
1.9198169999999999,
1.919817,
6.223783985302001
],
[
1.9198169999999999,
1.919817,
1.8301940146980005
],
[
1.919817,
0,
5.829767273586
],
[
-1.1755488719993372e-16,
1.919817,
5.829767273586
],
[
1.919817,
0... | [
[
3.839634,
0,
2.3510977439986744e-16
],
[
-2.3510977439986744e-16,
3.839634,
2.3510977439986744e-16
],
[
0,
0,
8.053978
]
] | [
57,
22,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.401141 | 0 | 0.078519 | 123 | 123 | [
"La",
"O",
"Ti"
] |
mp-1111235 | mp-1111235 | K2NaCeCl6 | # generated using pymatgen
data_K2NaCeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73965000
_cell_length_b 7.73965000
_cell_length_c 7.73965000
_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_K2NaCeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94551800
_cell_length_b 10.94551800
_cell_length_c 10.94551800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.2342445054667444,
1.5798494406443198,
3.8698250000000014
],
[
6.702733516400231,
4.739548321932955,
11.609475
],
[
4.468489010933487,
3.159698881288637,
7.739649999999999
],
[
0,
0,
0
],
[
3.3499591841616714,
4.741538932228168,
5.802299... | [
[
6.702733516400231,
0,
3.869824999999999
],
[
2.2342445054667435,
6.319397762577274,
3.8698250000000005
],
[
0,
0,
7.73965
]
] | [
19,
19,
11,
58,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.382244 | 0.3621 | 0.060456 | 225 | 225 | [
"Ce",
"Cl",
"K",
"Na"
] |
mp-1215392 | mp-1215392 | Zr5Sc5Ga6 | # generated using pymatgen
data_Zr5Sc5Ga6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06381211
_cell_length_b 8.06381211
_cell_length_c 5.85941300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.69763164
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr5Sc5Ga6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10063800
_cell_length_b 13.94560601
_cell_length_c 5.85941300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.859413,
5.3376386729938545,
5.018109623123777
],
[
5.859413,
7.003378626106664,
2.1504647433797657
],
[
2.9297064999999995,
5.335180042083897,
3.0990666298759235
],
[
2.9297065,
1.6435492331049812,
7.118745339878008
],
[
2.9297064999999995,
... | [
[
5.859413,
0,
3.587855687666195e-16
],
[
-4.2891089375569547e-16,
7.004646467117212,
-3.9949960720988247
],
[
0,
0,
8.06381211
]
] | [
40,
40,
40,
40,
40,
21,
21,
21,
21,
21,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.511162 | 0 | 0.01866 | 38 | 38 | [
"Ga",
"Sc",
"Zr"
] |
mp-754843 | mp-754843 | Na2Ti2O5 | # generated using pymatgen
data_Na2Ti2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23413022
_cell_length_b 6.23413022
_cell_length_c 5.82317305
_cell_angle_alpha 81.42989049
_cell_angle_beta 81.42989049
_cell_angle_gamma 34.19550607
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2Ti2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.91722000
_cell_length_b 3.66570400
_cell_length_c 5.82317305
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.96957796
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.007354904734805,
2.039237688890786,
0.2917894987578479
],
[
1.2294191076212284,
3.7127253067761026,
3.996846984117637
],
[
0.2683695268256745,
5.179717453116977,
0.8724705247160859
],
[
2.9684044855303595,
0.5722455425499118,
3.416165958159398
],
[... | [
[
3.503696546151191,
0,
-1.0777273931830849
],
[
-0.26692253379515674,
5.751962995666888,
-0.8677663439414313
],
[
0,
0,
6.23413022
]
] | [
11,
11,
22,
22,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.018275 | 3.0619 | 0.018983 | 12 | 12 | [
"Na",
"O",
"Ti"
] |
mp-1210775 | mp-1210775 | LuOF | # generated using pymatgen
data_LuOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40003100
_cell_length_b 5.47031500
_cell_length_c 5.49159446
_cell_angle_alpha 80.10170405
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | # generated using pymatgen
data_LuOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47031500
_cell_length_b 5.40003100
_cell_length_c 5.49159446
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.89829595
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | [
[
2.841393711611,
1.65494314723495,
3.626602937542359
],
[
2.558637288389,
3.7339431457512786,
0.9246454582397043
],
[
0.14137821161099984,
3.7339431457512786,
3.6704426882397043
],
[
5.258652788389,
1.65494314723495,
0.8808057075423591
],
[
4.0687... | [
[
5.400031,
0,
3.3065653397232404e-16
],
[
-3.299741174837315e-16,
5.388886292986228,
-0.9403460642179368
],
[
0,
0,
5.49159446
]
] | [
71,
71,
71,
71,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.343962 | 5.0254 | 0 | 14 | 14 | [
"F",
"Lu",
"O"
] |
mp-1050 | mp-1050 | Ni3S4 | # generated using pymatgen
data_Ni3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65781481
_cell_length_b 6.65781481
_cell_length_c 6.65781481
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Ni3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41557200
_cell_length_b 9.41557200
_cell_length_c 9.41557200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.843891172768177,
2.7180415144074894,
6.65781481
],
[
5.765836759152265,
2.038531135805616,
9.986722214999999
],
[
3.8438911727681764,
4.756572650213104,
9.986722214999999
],
[
6.726809552344309,
4.756572650213105,
11.6511759175
],
[
1.921945586... | [
[
5.765836759152265,
0,
3.3289074050000007
],
[
1.9219455863840882,
5.436083028814976,
3.3289074050000003
],
[
0,
0,
6.657814809999999
]
] | [
28,
28,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.659063 | 0 | 0 | 227 | 227 | [
"Ni",
"S"
] |
mp-1225841 | mp-1225841 | CsUSbO6 | # generated using pymatgen
data_CsUSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70788916
_cell_length_b 7.70788916
_cell_length_c 7.70788916
_cell_angle_alpha 122.48935263
_cell_angle_beta 117.82615708
_cell_angle_gamma 89.77463809
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsUSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41607200
_cell_length_b 7.95975000
_cell_length_c 10.92201800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3315487622674915,
0.8250286771898013,
7.5221468545426085
],
[
4.425264841850436,
5.607692676284146,
7.351362630467334
],
[
0,
0,
0
],
[
7.629175443238468,
3.216360676736973,
9.220580469052113
],
[
4.378406802058964,
3.2163606767369735,
... | [
[
6.501537282359008,
0,
3.567651453094282
],
[
2.25527632175892,
6.432721353473947,
3.5979688720053384
],
[
0,
0,
7.707889159910321
]
] | [
55,
55,
92,
92,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.782528 | 1.6823 | 0 | 74 | 74 | [
"Cs",
"O",
"Sb",
"U"
] |
mp-1186805 | mp-1186805 | PuZnAu2 | # generated using pymatgen
data_PuZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92540037
_cell_length_b 4.92540037
_cell_length_c 4.92540037
_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_PuZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96556800
_cell_length_b 6.96556800
_cell_length_c 6.96556800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8436812294861826,
2.0107862809025785,
4.92540037
],
[
0,
0,
0
],
[
4.265521844229274,
3.0161794213538675,
7.388100555000001
],
[
1.421840614743091,
1.0053931404512888,
2.462700184999999
]
] | [
[
4.265521844229274,
0,
2.4627001850000005
],
[
1.4218406147430913,
4.021572561805157,
2.4627001850000005
],
[
0,
0,
4.92540037
]
] | [
94,
30,
79,
79
] | [
1,
1,
1
] | -0.339225 | 0 | 0 | 225 | 225 | [
"Au",
"Pu",
"Zn"
] |
mp-5193 | mp-5193 | SrZrS3 | # generated using pymatgen
data_SrZrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79215600
_cell_length_b 7.18420300
_cell_length_c 9.84614200
_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_SrZrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79215600
_cell_length_b 7.18420300
_cell_length_c 9.84614200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.226348813716,
0.57567018639,
2.4615355000000005
],
[
6.622426813716,
3.01643131361,
7.384606500000001
],
[
0.16972918628399977,
4.16777168639,
2.4615355000000005
],
[
3.565807186284,
6.60853281361,
7.384606500000001
],
[
0,
0,
0
],
... | [
[
6.792156,
0,
4.158996052354745e-16
],
[
-4.3990556041874063e-16,
7.184203,
4.3990556041874063e-16
],
[
0,
0,
9.846142
]
] | [
38,
38,
38,
38,
40,
40,
40,
40,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.078948 | 1.7233 | 0 | 62 | 62 | [
"Sr",
"Zr",
"S"
] |
mp-1519540 | mp-1519540 | SrMnBiSbO6 | # generated using pymatgen
data_SrMnBiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64966611
_cell_length_b 5.94987488
_cell_length_c 8.20632571
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.91750869
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrMnBiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64966611
_cell_length_b 5.94987488
_cell_length_c 9.96975479
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.60152362
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.07466703985554715,
4.706934950800724,
6.114142910309046
],
[
2.899497167106476,
1.2429399291992769,
2.0150470930684405
],
[
0.028745019402085,
1.429599701428381,
8.151541454089575
],
[
2.853575146653013,
4.5202751785716195,
4.05244563684897
],
[
... | [
[
5.649660254501857,
0,
0.00813407551878975
],
[
-3.643247613559621e-16,
5.94987488,
3.643247613559621e-16
],
[
0,
0,
8.20632571
]
] | [
38,
38,
25,
25,
83,
83,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.206254 | 2.3376 | 0.013845 | 7 | 7 | [
"Bi",
"Mn",
"O",
"Sb",
"Sr"
] |
mp-1187042 | mp-1187042 | SmYRh2 | # generated using pymatgen
data_SmYRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91427334
_cell_length_b 4.91427334
_cell_length_c 4.91427334
_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_SmYRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94983201
_cell_length_b 6.94983201
_cell_length_c 6.94983201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.837257035720401,
2.0062436899271376,
4.9142733399999985
],
[
0,
0,
0
],
[
4.255885553580602,
3.009365534890707,
7.37141001
],
[
1.4186285178602005,
1.003121844963569,
2.457136669999999
]
] | [
[
4.255885553580603,
0,
2.4571366699999997
],
[
1.4186285178601996,
4.012487379854276,
2.45713667
],
[
0,
0,
4.914273339999999
]
] | [
62,
39,
45,
45
] | [
1,
1,
1
] | -0.777896 | 0 | 0.012254 | 225 | 225 | [
"Rh",
"Sm",
"Y"
] |
mp-999190 | mp-999190 | SmCoC2 | # generated using pymatgen
data_SmCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77623608
_cell_length_b 3.77623608
_cell_length_c 3.70834000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.37443712
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52545800
_cell_length_b 6.04649201
_cell_length_c 3.70834000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.70834,
0.006336751823967433,
3.7677695072878232
],
[
1.85417,
1.4069762892028963,
1.8963664894333028
],
[
1.8541699999999999,
3.0790889411719076,
0.813239570450851
],
[
1.8541699999999999,
1.9747804110441491,
-0.013273037472061551
]
] | [
[
3.70834,
0,
2.270703355575048e-16
],
[
-2.2184913774193455e-16,
3.6230713687635414,
-1.0645716456583103
],
[
0,
0,
3.77623608
]
] | [
62,
27,
6,
6
] | [
1,
1,
1
] | -0.289367 | 0 | 0.01542 | 38 | 38 | [
"Sm",
"Co",
"C"
] |
mp-753719 | mp-753719 | SrLiNb2O6F | # generated using pymatgen
data_SrLiNb2O6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79997430
_cell_length_b 10.79997430
_cell_length_c 10.79997430
_cell_angle_alpha 159.33226470
_cell_angle_beta 159.33226470
_cell_angle_gamma 29.39158899
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_SrLiNb2O6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87468000
_cell_length_b 3.87468000
_cell_length_c 20.89333600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.827187796940837,
0.952430501917941,
4.7049324823339935
],
[
2.2767494535320667,
2.353749118833823,
1.6862100630496766
],
[
1.4083427381851399,
1.455972888837941,
7.723654901096561
],
[
2.59481344569137,
2.682570035037981,
3... | [
[
3.8118294980230725,
0,
-0.6950546674051323
],
[
-0.12673730630586616,
3.809722007671765,
-0.6950546684486331
],
[
0,
0,
10.799974300000002
]
] | [
38,
3,
41,
41,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -3.192438 | 1.799 | 0.032498 | 119 | 119 | [
"F",
"Li",
"Nb",
"O",
"Sr"
] |
mp-1210641 | mp-1210641 | Mg3B2Rh5 | # generated using pymatgen
data_Mg3B2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53047400
_cell_length_b 9.53047400
_cell_length_c 2.95584700
_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_Mg3B2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53047400
_cell_length_b 9.53047400
_cell_length_c 2.95584700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9558469999999994,
6.453960749008,
1.6887237490080005
],
[
2.955847,
3.076513250992,
7.841750250992
],
[
2.955847,
1.6887237490079998,
3.076513250992
],
[
2.9558469999999994,
7.841750250992,
6.453960749008001
],
[
0,
0,
0
],
[
2.... | [
[
2.955847,
0,
1.809934283659653e-16
],
[
-5.835732239228536e-16,
9.530474,
5.835732239228536e-16
],
[
0,
0,
9.530474
]
] | [
12,
12,
12,
12,
12,
12,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.563111 | 0 | 0 | 127 | 127 | [
"B",
"Mg",
"Rh"
] |
mp-1215302 | mp-1215302 | ZrAlPd | # generated using pymatgen
data_ZrAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33130092
_cell_length_b 5.33130092
_cell_length_c 8.46612300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.16785698
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39821600
_cell_length_b 9.19512599
_cell_length_c 8.46612300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.04018510378132072,
3.1062745694490386,
5.91138572352
],
[
2.671517280130482,
1.5614888367096402,
6.932357826705
],
[
2.671517280130482,
1.5614888367096402,
1.5337651732950004
],
[
0.04018510378132072,
3.1062745694490386,
2.5547372764800005
],
[
... | [
[
5.33130092,
0,
3.26448030348467e-16
],
[
-2.598315445762491,
4.655268665061654,
3.26448030348467e-16
],
[
0,
0,
8.466123
]
] | [
40,
40,
40,
40,
13,
13,
13,
13,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.69314 | 0 | 0.011675 | 38 | 38 | [
"Al",
"Pd",
"Zr"
] |
mp-1185484 | mp-1185484 | LiPmIn2 | # generated using pymatgen
data_LiPmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21774518
_cell_length_b 5.21774518
_cell_length_c 5.21774518
_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_LiPmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37900600
_cell_length_b 7.37900600
_cell_length_c 7.37900600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.012466584235872,
2.130135549811061,
5.21774518
],
[
0,
0,
0
],
[
1.5062332921179353,
1.065067774905529,
2.6088725899999994
],
[
4.518699876353808,
3.195203324716591,
7.826617769999999
]
] | [
[
4.518699876353809,
0,
2.6088725899999994
],
[
1.5062332921179349,
4.260271099622122,
2.60887259
],
[
0,
0,
5.217745179999999
]
] | [
3,
61,
49,
49
] | [
1,
1,
1
] | -0.390414 | 0 | 0 | 225 | 225 | [
"In",
"Li",
"Pm"
] |
mp-1171010 | mp-1171010 | CaFe2(SiO3)4 | # generated using pymatgen
data_CaFe2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61623025
_cell_length_b 6.61623025
_cell_length_c 5.34000057
_cell_angle_alpha 77.42037105
_cell_angle_beta 77.42037105
_cell_angle_gamma 84.79772841
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CaFe2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77175800
_cell_length_b 8.92248600
_cell_length_c 5.34000057
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.15331332
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.014147105142348,
1.9615239146343504,
5.368320846389092
],
[
5.334932213084844,
0.5915786910531617,
7.227523406871345
],
[
3.799137600420207,
5.733250111587903,
1.850600853906967
],
[
3.19054490304396,
2.462553464549831,
2.1558632309395573
],
[
... | [
[
5.211809901062106,
0,
1.1630320901812323
],
[
1.3425617676157506,
6.450747391727587,
0.5999072505573424
],
[
0,
0,
6.61623025
]
] | [
20,
26,
26,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.87646 | 1.9181 | 0.02874 | 5 | 5 | [
"Ca",
"Fe",
"O",
"Si"
] |
mp-1215704 | mp-1215704 | Zr3Mn8Al | # generated using pymatgen
data_Zr3Mn8Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86891468
_cell_length_b 4.86891468
_cell_length_c 8.12078300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000926
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr3Mn8Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86891468
_cell_length_b 4.86891468
_cell_length_c 8.12078300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.1263011634181469e-15,
2.8110693323096045,
4.534125497088
],
[
1.1263011634181469e-15,
2.8110693323096045,
7.590414662270001
],
[
0,
0,
0.6218976829229992
],
[
2.4344569992615344,
1.405534666154802,
4.039780952746001
],
[
2.4344569992615344,
... | [
[
4.868913998523068,
0,
1.3792510823967599e-15
],
[
-2.4344569992615335,
4.216603998464407,
2.9813503890917794e-16
],
[
0,
0,
8.120783
]
] | [
40,
40,
40,
25,
25,
25,
25,
25,
25,
25,
25,
13
] | [
1,
1,
1
] | -0.203999 | 0 | 0 | 156 | 156 | [
"Al",
"Mn",
"Zr"
] |
mp-7061 | mp-7061 | NdZnAsO | # generated using pymatgen
data_NdZnAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06612100
_cell_length_b 4.06612100
_cell_length_c 9.10985700
_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_NdZnAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06612100
_cell_length_b 4.06612100
_cell_length_c 9.10985700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2448905168989586e-16,
2.0330605,
7.930030310073
],
[
2.0330605,
0,
1.179826689927
],
[
0,
0,
4.5549285
],
[
2.0330605,
2.0330605,
4.5549285
],
[
2.0330605,
0,
6.151239632253
],
[
-1.2448905168989586e-16,
2.0330605,
2.95... | [
[
4.066121,
0,
2.489781033797917e-16
],
[
-2.489781033797917e-16,
4.066121,
2.489781033797917e-16
],
[
0,
0,
9.109857
]
] | [
60,
60,
30,
30,
33,
33,
8,
8
] | [
1,
1,
1
] | -1.96302 | 0.8589 | 0 | 129 | 129 | [
"As",
"Nd",
"O",
"Zn"
] |
mp-570008 | mp-570008 | Sr3BiN | # generated using pymatgen
data_Sr3BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26115700
_cell_length_b 5.26115700
_cell_length_c 5.26115700
_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_Sr3BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26115700
_cell_length_b 5.26115700
_cell_length_c 5.26115700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6305785,
2.6305785,
3.2215295399308456e-16
],
[
-1.6107647699654228e-16,
2.6305785,
2.6305785
],
[
2.6305785,
0,
2.6305785
],
[
0,
0,
0
],
[
2.6305785,
2.6305785,
2.6305785000000004
]
] | [
[
5.261157,
0,
3.2215295399308456e-16
],
[
-3.2215295399308456e-16,
5.261157,
3.2215295399308456e-16
],
[
0,
0,
5.261157
]
] | [
38,
38,
38,
83,
7
] | [
1,
1,
1
] | -0.933563 | 0.2569 | 0 | 221 | 221 | [
"Sr",
"Bi",
"N"
] |
mp-1029469 | mp-1029469 | ZnSnN2 | # generated using pymatgen
data_ZnSnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54032800
_cell_length_b 5.91144400
_cell_length_c 6.81459700
_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_ZnSnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54032800
_cell_length_b 5.91144400
_cell_length_c 6.81459700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.53362420312,
3.445946228032,
5.962670156045001
],
[
2.7634602031199997,
2.4654977719680002,
0.8519268439550003
],
[
2.7634602031199993,
5.421219771968,
2.5553716560450006
],
[
5.53362420312,
0.49022422803200005,
4.259225343955
],
[
5.5364109881... | [
[
5.540328,
0,
3.3924724757132283e-16
],
[
-3.6197154864694135e-16,
5.911444,
3.6197154864694135e-16
],
[
0,
0,
6.814597
]
] | [
30,
30,
30,
30,
50,
50,
50,
50,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.140218 | 0.123 | 0 | 33 | 33 | [
"Zn",
"Sn",
"N"
] |
mp-22858 | mp-22858 | TlI | # generated using pymatgen
data_TlI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08725562
_cell_length_b 7.08725562
_cell_length_c 5.30780300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.92401466
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | # generated using pymatgen
data_TlI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74040800
_cell_length_b 13.35834200
_cell_length_c 5.30780300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | [
[
1.7244957106769487,
3.98085225,
4.859582441301251
],
[
2.7429592990687026,
1.32695075,
0.6423297680237994
],
[
0.5923130550121183,
3.98085225,
1.6691222274832331
],
[
3.8751419547335337,
1.32695075,
3.8327899818418167
]
] | [
[
4.467455009745651,
0,
-1.5853434106749489
],
[
8.535598224321599e-16,
5.307803,
3.2500919772273594e-16
],
[
0,
0,
7.08725562
]
] | [
81,
81,
53,
53
] | [
1,
1,
1
] | -0.847371 | 2.3198 | 0.023177 | 63 | 63 | [
"I",
"Tl"
] |
mp-570960 | mp-570960 | HfOs2 | # generated using pymatgen
data_HfOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21580644
_cell_length_b 5.21580644
_cell_length_c 8.56031400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000552
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21580644
_cell_length_b 5.21580644
_cell_length_c 8.56031400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6079030024101897,
1.5056736679626674,
4.847269242186001
],
[
1.119671800345198e-15,
3.011347335925335,
3.713044757814002
],
[
1.119671800345198e-15,
3.011347335925335,
0.5671122421860016
],
[
2.6079030024101897,
1.5056736679626674,
7.993201757814001
... | [
[
5.215806004820378,
0,
1.4775175901447878e-15
],
[
-2.6079030024101884,
4.517021003888004,
3.1937603308590755e-16
],
[
0,
0,
8.560314
]
] | [
72,
72,
72,
72,
76,
76,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.407718 | 0 | 0.064817 | 194 | 194 | [
"Hf",
"Os"
] |
mp-999288 | mp-999288 | PrTlTe2 | # generated using pymatgen
data_PrTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64331459
_cell_length_b 8.64331459
_cell_length_c 8.64331449
_cell_angle_alpha 30.90570500
_cell_angle_beta 30.90570500
_cell_angle_gamma 30.90570712
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60594183
_cell_length_b 4.60594183
_cell_length_c 24.67220865
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.244764078873295,
1.968865645037514,
5.548888818764378
],
[
4.802549355027733,
2.914102290294864,
8.557008159276446
],
[
1.686978802718857,
1.0236289997801635,
2.5407694782523107
]
] | [
[
4.439437045530097,
0,
1.2272315737643777
],
[
2.0500911122164935,
3.937731290075027,
1.2272315737643777
],
[
0,
0,
8.64331449
]
] | [
59,
81,
52,
52
] | [
1,
1,
1
] | -1.286993 | 0.8694 | 0 | 166 | 166 | [
"Pr",
"Te",
"Tl"
] |
mp-10373 | mp-10373 | Cr3PdN | # generated using pymatgen
data_Cr3PdN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83993300
_cell_length_b 3.83993300
_cell_length_c 3.83993300
_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_Cr3PdN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83993300
_cell_length_b 3.83993300
_cell_length_c 3.83993300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9199665,
0,
1.9199665000000001
],
[
-1.1756404143475733e-16,
1.9199665,
1.9199665000000001
],
[
1.9199664999999997,
1.9199665,
2.3512808286951466e-16
],
[
0,
0,
0
],
[
1.9199664999999997,
1.9199665,
1.9199665000000001
]
] | [
[
3.839933,
0,
2.3512808286951466e-16
],
[
-2.3512808286951466e-16,
3.839933,
2.3512808286951466e-16
],
[
0,
0,
3.839933
]
] | [
24,
24,
24,
46,
7
] | [
1,
1,
1
] | -0.246949 | 0 | 0.076568 | 221 | 221 | [
"Cr",
"Pd",
"N"
] |
mp-557856 | mp-557856 | BCl(OF2)2 | # generated using pymatgen
data_BCl(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21360282
_cell_length_b 5.21360282
_cell_length_c 9.76561694
_cell_angle_alpha 83.53926838
_cell_angle_beta 83.53926838
_cell_angle_gamma 115.93930585
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BCl(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53026000
_cell_length_b 8.83984399
_cell_length_c 9.76561694
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.24888408
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.8555133731109049,
2.5711819626948094,
4.480739960242122
],
[
1.8985080435316568,
1.9335322664761332,
-0.4020685097578772
],
[
-1.8314814145343932,
4.2999475750909575,
6.742907890924389
],
[
4.66207695385451,
0.3300178732344064,
1.8600994209243893
],
... | [
[
5.1804923106231815,
0,
-0.5866462173116308
],
[
-2.3615362409148895,
4.610926931027153,
-0.5866462173116308
],
[
0,
0,
9.76561694
]
] | [
5,
5,
17,
17,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.949005 | 1.9708 | 0 | 9 | 9 | [
"B",
"Cl",
"F",
"O"
] |
mp-3556 | mp-3556 | Tm2SO2 | # generated using pymatgen
data_Tm2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74187628
_cell_length_b 3.74187628
_cell_length_c 6.52920000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000499
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74187628
_cell_length_b 3.74187628
_cell_length_c 6.52920000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8709379988866908,
1.0801866659234052,
4.679484169200001
],
[
3.652980880337124e-16,
2.160373331846811,
1.8497158308000003
],
[
0,
0,
0
],
[
1.8709379988866908,
1.0801866659234052,
2.4190033080000006
],
[
3.652980880337124e-16,
2.16037333184... | [
[
3.7418759977733806,
0,
1.0599872007780216e-15
],
[
-1.8709379988866905,
3.2405599977702164,
2.2912384045537027e-16
],
[
0,
0,
6.5292
]
] | [
69,
69,
16,
8,
8
] | [
1,
1,
1
] | -3.625569 | 3.1396 | 0 | 164 | 164 | [
"Tm",
"S",
"O"
] |
mp-973434 | mp-973434 | Hf2IrRu | # generated using pymatgen
data_Hf2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61317171
_cell_length_b 4.61317171
_cell_length_c 4.61317171
_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_Hf2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52401000
_cell_length_b 6.52401000
_cell_length_c 6.52401000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.995123892879698,
2.8249791963356334,
6.919757565
],
[
1.331707964293233,
0.9416597321118787,
2.3065858550000016
],
[
2.6634159285864656,
1.8833194642237563,
4.613171710000001
],
[
0,
0,
0
]
] | [
[
3.9951238928796986,
0,
2.3065858550000002
],
[
1.3317079642932317,
3.76663892844751,
2.3065858550000007
],
[
0,
0,
4.613171709999999
]
] | [
72,
72,
77,
44
] | [
1,
1,
1
] | -0.858372 | 0 | 0.027815 | 225 | 225 | [
"Hf",
"Ir",
"Ru"
] |
mp-33606 | mp-33606 | Ba(PrSe2)2 | # generated using pymatgen
data_Ba(PrSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02095993
_cell_length_b 8.02095993
_cell_length_c 8.02095993
_cell_angle_alpha 109.39875453
_cell_angle_beta 109.39875453
_cell_angle_gamma 109.61625025
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba(PrSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27008800
_cell_length_b 9.27008800
_cell_length_c 9.24522200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.839643539119297,
1.6365332291880372,
4.010479964682911
],
[
0,
0,
0
],
[
-0.9380302522392615,
3.2775374671582163,
5.3352770677466355
],
[
4.262092477249119,
0.8182666145940185,
0.007246233068952991
],
[
3.787834361023973,
4.905128678781971,... | [
[
7.565609057874514,
0,
-2.6640866732183577
],
[
-3.772643959271842,
6.546132916752151,
-2.6927865848316435
],
[
0,
0,
8.02095993
]
] | [
56,
56,
59,
59,
59,
59,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.194963 | 1.6894 | 0.006763 | 122 | 122 | [
"Ba",
"Pr",
"Se"
] |
mp-11883 | mp-11883 | MgIr2 | # generated using pymatgen
data_MgIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21247768
_cell_length_b 5.21247768
_cell_length_c 8.45304000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999599
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21247768
_cell_length_b 5.21247768
_cell_length_c 8.45304000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.606238997967075,
1.5047126654456786,
7.866618803040001
],
[
-2.0631807403754406e-16,
3.0094253308913563,
3.6400988030400003
],
[
-2.0631807403754406e-16,
3.0094253308913563,
0.5864211969600011
],
[
2.606238997967075,
1.5047126654456786,
4.8129411969600... | [
[
5.212477995934152,
0,
1.4765748419549562e-15
],
[
-2.6062389979670773,
4.514137996337036,
3.191722053219511e-16
],
[
0,
0,
8.45304
]
] | [
12,
12,
12,
12,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.303188 | 0 | 0 | 194 | 194 | [
"Mg",
"Ir"
] |
mp-1221996 | mp-1221996 | Mn2CoO4 | # generated using pymatgen
data_Mn2CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80813500
_cell_length_b 5.79349988
_cell_length_c 6.23128708
_cell_angle_alpha 62.45887446
_cell_angle_beta 62.22212228
_cell_angle_gamma 90.00003946
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80081744
_cell_length_b 5.80081744
_cell_length_c 9.40084475
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.681779028651788,
1.853483260995678,
1.984969651169729
],
[
1.9752907843308816,
4.32358040395805,
-2.484966275158939
],
[
2.681167203867234,
1.8528557370918237,
-1.1314038505148762
],
[
0.11275000026084099,
1.8529150306890378,
3.3234923387900626
],
... | [
[
5.136975186688342,
0,
-2.6788293695023357
],
[
-1.4115700330372298,
4.941133101213975,
-2.7068627405437167
],
[
0,
0,
6.231293530230725
]
] | [
25,
25,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.841699 | 0.7612 | 0 | 141 | 141 | [
"Co",
"Mn",
"O"
] |
mp-1224228 | mp-1224228 | HfZrCN | # generated using pymatgen
data_HfZrCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68530594
_cell_length_b 5.68530594
_cell_length_c 5.68530545
_cell_angle_alpha 33.48154990
_cell_angle_beta 33.48154990
_cell_angle_gamma 33.48154159
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfZrCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27521433
_cell_length_b 3.27521433
_cell_length_c 16.08487573
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.004366526708226955,
0.0026732078411837844,
5.6707886041556
],
[
2.275434938264881,
1.3930317906020844,
3.805756626804005
],
[
3.4126482264137694,
2.0892390239737106,
5.710311127735583
],
[
1.1516314954613205,
0.7050341265567266,
1.856620088321019
]
] | [
[
3.1364038188403036,
0,
0.9433992176327644
],
[
1.4263200142077168,
2.7933206281962226,
0.9433992176327645
],
[
0,
0,
5.68530545
]
] | [
72,
40,
6,
7
] | [
1,
1,
1
] | -1.442005 | 0 | 0.000199 | 160 | 160 | [
"C",
"Hf",
"N",
"Zr"
] |
mp-1190294 | mp-1190294 | Zr5Sn3Se | # generated using pymatgen
data_Zr5Sn3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65668241
_cell_length_b 8.65668241
_cell_length_c 6.08365500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000315
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr5Sn3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65668241
_cell_length_b 8.65668241
_cell_length_c 6.08365500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
9.56747403559083e-16,
2.4989688805303008,
4.328341342387993
],
[
6.083655000000002,
4.9979377610606015,
2.747759833993718e-7
],
[
3.041827500000002,
4.9979377610606015,
2.747759829552826e-7
],
[
3.041827500000001,
2.4989688805303008,
4.328341342387993
... | [
[
6.083655,
0,
3.725164311433396e-16
],
[
2.8702422106772484e-15,
7.496906641590901,
-4.328340792836024
],
[
0,
0,
8.65668241
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
34,
34
] | [
1,
1,
1
] | -0.842254 | 0 | 0 | 193 | 193 | [
"Se",
"Sn",
"Zr"
] |
mp-983 | mp-983 | RhSe2 | # generated using pymatgen
data_RhSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09980500
_cell_length_b 6.09980500
_cell_length_c 6.09980500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_RhSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09980500
_cell_length_b 6.09980500
_cell_length_c 6.09980500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
-1.8675266671682552e-16,
3.0499025,
3.0499025
],
[
3.0499025,
3.0499025,
3.7350533343365103e-16
],
[
3.0499025,
0,
3.0499025
],
[
0,
0,
0
],
[
2.30616547596,
0.74373702404,
5.35606797596
],
[
0.7437370240399996,
5.356067975959... | [
[
6.099805,
0,
3.7350533343365103e-16
],
[
-3.7350533343365103e-16,
6.099805,
3.7350533343365103e-16
],
[
0,
0,
6.099805
]
] | [
45,
45,
45,
45,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.708737 | 0 | 0.033701 | 205 | 205 | [
"Rh",
"Se"
] |
mp-1224067 | mp-1224067 | HfZrW4 | # generated using pymatgen
data_HfZrW4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41143870
_cell_length_b 5.41143870
_cell_length_c 5.41143870
_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_HfZrW4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65293000
_cell_length_b 7.65293000
_cell_length_c 7.65293000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.686443385222238,
3.313815897337484,
8.117158049999997
],
[
0,
0,
0
],
[
3.124295590148158,
3.865906462676301,
5.411438699999997
],
[
2.343321670070003,
1.656978643407886,
4.058752191038399
],
[
2.343321670070003,
1.656978643407886,
6.76... | [
[
4.686443385222237,
0,
2.705719349999999
],
[
1.56214779507408,
4.4184211964499776,
2.705719349999999
],
[
0,
0,
5.411438699999999
]
] | [
72,
40,
74,
74,
74,
74
] | [
1,
1,
1
] | -0.158951 | 0 | 0 | 216 | 216 | [
"Hf",
"W",
"Zr"
] |
mp-1039535 | mp-1039535 | Ce2Mg | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59353242
_cell_length_b 9.59353242
_cell_length_c 5.17510600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.32142397
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11368600
_cell_length_b 18.93273400
_cell_length_c 5.17510600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8540077255090142,
1.2937765,
1.6797414764885623
],
[
2.855396244886227,
1.2937765,
7.7686735237588165
],
[
0.2170168247614989,
3.8813295000000005,
1.319568452720953
],
[
1.2184053441387117,
3.8813295000000005,
7.408500499991208
],
[
0.832623941... | [
[
3.0724130696477245,
0,
-0.5052904435202307
],
[
1.981324884522905e-15,
5.175106,
3.1688384990741315e-16
],
[
0,
0,
9.59353242
]
] | [
58,
58,
58,
58,
12,
12
] | [
1,
1,
1
] | 0.064131 | 0 | 0.076667 | 63 | 63 | [
"Ce",
"Mg"
] |
mp-7564 | mp-7564 | Nb3Te4 | # generated using pymatgen
data_Nb3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83943469
_cell_length_b 10.83943469
_cell_length_c 3.66309500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000419
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83943469
_cell_length_b 10.83943469
_cell_length_c 3.66309500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.9157737500000033,
8.423607945294297,
0.6804461286772816
],
[
0.9157737500000023,
5.764704510193562,
-2.2155637699151742
],
[
0.9157737500000018,
4.586138360236467,
1.5351190142002908
],
[
2.7473212500000006,
0.9636174625678654,
4.7392719028039165
],
... | [
[
3.663095,
0,
2.242998783361337e-16
],
[
3.5939637366312845e-15,
9.387225407862163,
-5.419716658518801
],
[
0,
0,
10.83943469
]
] | [
41,
41,
41,
41,
41,
41,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.702983 | 0 | 0 | 176 | 176 | [
"Nb",
"Te"
] |
mp-754572 | mp-754572 | BaCa2I6 | # generated using pymatgen
data_BaCa2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69470200
_cell_length_b 7.69470200
_cell_length_c 14.69542500
_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_BaCa2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69470200
_cell_length_b 7.69470200
_cell_length_c 14.69542500
_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
],
[
3.8473509999999997,
3.847351,
7.347712500000001
],
[
0,
0,
4.875927319575
],
[
0,
0,
9.819497680425
],
[
3.8473509999999997,
3.847351,
2.4717851804250004
],
[
3.8473509999999997,
3.847351,
12.223639819575
],... | [
[
7.694702,
0,
4.711646087346368e-16
],
[
-4.711646087346368e-16,
7.694702,
4.711646087346368e-16
],
[
0,
0,
14.695425
]
] | [
56,
56,
20,
20,
20,
20,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.896842 | 3.4994 | 0.049668 | 136 | 136 | [
"Ba",
"Ca",
"I"
] |
mp-9435 | mp-9435 | La3ZrSb5 | # generated using pymatgen
data_La3ZrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.65480131
_cell_length_b 9.65480131
_cell_length_c 6.42124400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999525
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La3ZrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.65480131
_cell_length_b 9.65480131
_cell_length_c 6.42124400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.605311000000002,
5.1647772356706465,
2.9818849564172636
],
[
4.815933000000001,
5.1647772356706465,
6.672915497230262
],
[
4.815932999999999,
1.0988531764570799e-15,
5.963770769186998
],
[
1.605311,
4.1536389823201184e-16,
3.6910305408129984
],
[
... | [
[
6.421244,
0,
3.9318779555720735e-16
],
[
3.201182525727553e-15,
8.36130360315792,
-4.8274013481783005
],
[
0,
0,
9.654801309999998
]
] | [
57,
57,
57,
57,
57,
57,
40,
40,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.184151 | 0 | 0 | 193 | 193 | [
"La",
"Sb",
"Zr"
] |
mp-972156 | mp-972156 | TbY3 | # generated using pymatgen
data_TbY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05336300
_cell_length_b 5.05336300
_cell_length_c 5.05336300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05336300
_cell_length_b 5.05336300
_cell_length_c 5.05336300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
0,
0,
0
],
[
-1.5471462057199166e-16,
2.5266815,
2.5266815
],
[
2.5266815,
0,
2.5266815
],
[
2.5266815,
2.5266815,
3.0942924114398333e-16
]
] | [
[
5.053363,
0,
3.0942924114398333e-16
],
[
-3.0942924114398333e-16,
5.053363,
3.0942924114398333e-16
],
[
0,
0,
5.053363
]
] | [
65,
39,
39,
39
] | [
1,
1,
1
] | 0.027354 | 0 | 0.027354 | 221 | 221 | [
"Tb",
"Y"
] |
mp-759601 | mp-759601 | MnOF | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64677600
_cell_length_b 4.64677600
_cell_length_c 6.27492500
_cell_angle_alpha 90.00002146
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.99967941
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64677600
_cell_length_b 4.64677600
_cell_length_c 6.27492500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
0.13104446323766378,
0.13104837674994835,
6.274924950917877
],
[
4.515729656370976,
4.515713682849311,
3.137460808653499
],
[
2.4544858176876363,
2.1923070957816817,
4.7061991056076815
],
[
2.1923347697330033,
2.4544642573695783,
1.5687304288712915
],
... | [
[
4.646775999999674,
0,
-0.0000017404390657011182
],
[
0.000026000342965355292,
4.64677599992726,
2.8453296773773706e-16
],
[
0,
0,
6.274925
]
] | [
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.358078 | 1.339 | 0.028999 | 92 | 92 | [
"F",
"Mn",
"O"
] |
mp-1173567 | mp-1173567 | NaLaMgWO6 | # generated using pymatgen
data_NaLaMgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61022536
_cell_length_b 5.60551300
_cell_length_c 7.95894082
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.05602549
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaLaMgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61022536
_cell_length_b 5.60551300
_cell_length_c 7.95894082
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.05602549
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4013782500000005,
4.132355379190626,
0.011725922451171194
],
[
4.20413475,
1.4778672987008963,
7.941729055879742
],
[
1.4013782500000005,
4.2116278256292325,
3.9614160503681473
],
[
4.20413475,
1.3985948522622897,
3.9920389279627675
],
[
4.2041... | [
[
5.605513,
0,
3.4323867765144386e-16
],
[
-3.435270622491872e-16,
5.610222677891522,
-0.005485841669086387
],
[
0,
0,
7.95894082
]
] | [
11,
11,
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57,
12,
12,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.897355 | 3.5197 | 0 | 11 | 11 | [
"La",
"Mg",
"Na",
"O",
"W"
] |
mp-3183 | mp-3183 | DyBRh3 | # generated using pymatgen
data_DyBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20749300
_cell_length_b 4.20749300
_cell_length_c 4.20749300
_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_DyBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20749300
_cell_length_b 4.20749300
_cell_length_c 4.20749300
_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
],
[
2.1037465,
2.1037465,
2.1037465000000006
],
[
-1.2881732087212237e-16,
2.1037465,
2.1037465
],
[
2.1037465,
2.1037465,
2.5763464174424474e-16
],
[
2.1037465,
0,
2.1037465
]
] | [
[
4.207493,
0,
2.5763464174424474e-16
],
[
-2.5763464174424474e-16,
4.207493,
2.5763464174424474e-16
],
[
0,
0,
4.207493
]
] | [
66,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.79602 | 0 | 0 | 221 | 221 | [
"Dy",
"B",
"Rh"
] |
mp-13542 | mp-13542 | ZrGeTe4 | # generated using pymatgen
data_ZrGeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79160057
_cell_length_b 8.79160057
_cell_length_c 11.14424700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.52351730
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ZrGeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02656400
_cell_length_b 17.11595001
_cell_length_c 11.14424700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0132820009988945,
2.676849001460762,
3.0519634834200007
],
[
-1.1522283312633498e-15,
5.881126002410085,
8.624086983420002
],
[
2.013282000998894,
4.627468244093045,
5.174129006889001
],
[
-1.0516765120842681e-15,
3.9305067597778023,
10.746252506889
... | [
[
4.026564001997791,
0,
1.1406327488593802e-15
],
[
-2.013282000998897,
8.557975003870846,
5.383302748716272e-16
],
[
0,
0,
11.144247
]
] | [
40,
40,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.789477 | 0.4213 | 0.000359 | 36 | 36 | [
"Zr",
"Ge",
"Te"
] |
mp-684668 | mp-684668 | CaC2 | # generated using pymatgen
data_CaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89734300
_cell_length_b 4.40723300
_cell_length_c 5.90434900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89734300
_cell_length_b 4.40723300
_cell_length_c 5.90434900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
0,
0,
0
],
[
1.9486714999999997,
2.2036165,
2.9521745000000004
],
[
-2.3927785917340187e-16,
3.907703990081,
3.332816071332
],
[
1.9486714999999997,
2.7031455099189996,
0.3806415713320003
],
[
1.9486715,
1.7040874900809997,
5.523707428668... | [
[
3.897343,
0,
2.3864343150646715e-16
],
[
-2.6986518932732935e-16,
4.407233,
2.6986518932732935e-16
],
[
0,
0,
5.904349
]
] | [
20,
20,
6,
6,
6,
6
] | [
1,
1,
1
] | 0.067261 | 2.8643 | 0.067261 | 58 | 58 | [
"Ca",
"C"
] |
mp-1206209 | mp-1206209 | TbIn5Co | # generated using pymatgen
data_TbIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59186500
_cell_length_b 4.59186500
_cell_length_c 7.50567200
_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_TbIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59186500
_cell_length_b 4.59186500
_cell_length_c 7.50567200
_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
],
[
-1.4058531935916903e-16,
2.2959325,
2.30296533976
],
[
-1.4058531935916903e-16,
2.2959325,
5.20270666024
],
[
2.2959325,
0,
2.30296533976
],
[
2.2959325,
0,
5.20270666024
],
[
2.2959325,
2.2959325,
2.811706387... | [
[
4.591865,
0,
2.8117063871833806e-16
],
[
-2.8117063871833806e-16,
4.591865,
2.8117063871833806e-16
],
[
0,
0,
7.505672
]
] | [
65,
49,
49,
49,
49,
49,
27
] | [
1,
1,
1
] | -0.240944 | 0 | 0.004206 | 123 | 123 | [
"Co",
"In",
"Tb"
] |
mp-27743 | mp-27743 | BiF5 | # generated using pymatgen
data_BiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35329768
_cell_length_b 5.35329768
_cell_length_c 5.35329768
_cell_angle_alpha 99.52333245
_cell_angle_beta 99.52333245
_cell_angle_gamma 131.99775822
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91612400
_cell_length_b 6.91612400
_cell_length_c 4.35495600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | [
[
0,
0,
0
],
[
4.340127200870947,
1.8047330734748441,
6.312320956199455
],
[
1.9892078100835873,
2.2077584875898426e-16,
0.8856990079343992
],
[
1.62749622976353,
3.0857051081372178,
1.698073747774593
],
[
2.723289146968296,
4.001180464420451,
... | [
[
3.9784156201671745,
0,
1.7713980158687983
],
[
1.989207810467303,
4.890438181612062,
0.8856990081052488
],
[
0,
0,
5.353297680000001
]
] | [
83,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.129344 | 1.9043 | 0 | 87 | 87 | [
"Bi",
"F"
] |
mp-1189748 | mp-1189748 | Lu2Te3 | # generated using pymatgen
data_Lu2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.24754402
_cell_length_b 13.59378715
_cell_length_c 7.41819413
_cell_angle_alpha 79.47850626
_cell_angle_beta 69.73031901
_cell_angle_gamma 30.79117474
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58232400
_cell_length_b 12.10215400
_cell_length_c 25.79744001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.13947402042993343,
5.626730285439973,
7.469378467632162
],
[
-0.6134931673234694,
4.507736512140702,
3.4152193866972427
],
[
4.169815736848702,
6.19681431173748,
8.85751831233965
],
[
0.3764835938767014,
0.5594968866496353,
2.0270795404674593
],
[
... | [
[
7.2934681429816415,
0,
-1.3545946501187411
],
[
-2.7471688122562377,
6.756311198387117,
-1.3545946470741506
],
[
0,
0,
13.59378715
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.594436 | 0.5879 | 0 | 70 | 70 | [
"Lu",
"Te"
] |
mp-989644 | mp-989644 | Cs2NaCaCl6 | # generated using pymatgen
data_Cs2NaCaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74903048
_cell_length_b 7.74903048
_cell_length_c 7.74903048
_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_Cs2NaCaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95878400
_cell_length_b 10.95878400
_cell_length_c 10.95878400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.71085725037992,
4.745292669318552,
11.62354572
],
[
2.236952416793305,
1.581764223106185,
3.874515239999997
],
[
4.473904833586613,
3.1635284462123687,
7.749030479999998
],
[
0,
0,
0
],
[
5.6023846931911665,
1.567616923894724,
9.7036149... | [
[
6.710857250379923,
0,
3.874515239999999
],
[
2.2369524167933057,
6.327056892424735,
3.8745152400000005
],
[
0,
0,
7.749030479999998
]
] | [
55,
55,
11,
20,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.175086 | 0 | 0.071041 | 225 | 225 | [
"Cs",
"Na",
"Ca",
"Cl"
] |
mp-1209082 | mp-1209082 | RbYSeCl2O3 | # generated using pymatgen
data_RbYSeCl2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67567800
_cell_length_b 7.09784334
_cell_length_c 8.95885038
_cell_angle_alpha 98.60473786
_cell_angle_beta 105.28882022
_cell_angle_gamma 88.92625932
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_RbYSeCl2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67567800
_cell_length_b 7.09784334
_cell_length_c 8.95885038
_cell_angle_alpha 98.60473786
_cell_angle_beta 105.28882022
_cell_angle_gamma 88.92625932
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6646883020439354,
1.9911333057120413,
6.276089870184229
],
[
4.622321706183801,
5.02516168212053,
5.504994341205294
],
[
2.19740811919185,
5.241979229834532,
1.5936670761675726
],
[
4.089601889035886,
1.7743157579980393,
10.187417135221951
],
[
... | [
[
6.4394183325782395,
0,
1.7602750630907893
],
[
-0.1524083243505039,
7.0162949878325716,
1.061958768298733
],
[
0,
0,
8.95885038
]
] | [
37,
37,
39,
39,
34,
34,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.420771 | 4.3416 | 0 | 2 | 2 | [
"Cl",
"O",
"Rb",
"Se",
"Y"
] |
mp-1114612 | mp-1114612 | Rb2YTlBr6 | # generated using pymatgen
data_Rb2YTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47576513
_cell_length_b 8.47576513
_cell_length_c 8.47576513
_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_Rb2YTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.98654200
_cell_length_b 11.98654200
_cell_length_c 11.98654200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.44674263969677,
1.7301083123478571,
4.237882564999999
],
[
7.340227919090314,
5.190324937043581,
12.713647694999999
],
[
0,
0,
0
],
[
4.893485279393542,
3.4602166246957196,
8.47576513
],
[
3.5887010449518875,
5.305460185013705,
6.215812... | [
[
7.340227919090314,
0,
4.2378825650000005
],
[
2.446742639696771,
6.920433249391441,
4.237882565
],
[
0,
0,
8.475765129999997
]
] | [
37,
37,
39,
81,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.949625 | 3.8096 | 0.018376 | 225 | 225 | [
"Br",
"Rb",
"Tl",
"Y"
] |
mp-1185001 | mp-1185001 | Li2AcAl | # generated using pymatgen
data_Li2AcAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08869395
_cell_length_b 5.08869395
_cell_length_c 5.08869395
_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_Li2AcAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19650000
_cell_length_b 7.19650000
_cell_length_c 7.19650000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.406938232784179,
3.116175908671954,
7.633040925
],
[
1.4689794109280594,
1.0387253028906505,
2.5443469749999994
],
[
2.9379588218561192,
2.0774506057813027,
5.08869395
],
[
0,
0,
0
]
] | [
[
4.40693823278418,
0,
2.5443469750000003
],
[
1.4689794109280592,
4.154901211562605,
2.5443469750000003
],
[
0,
0,
5.08869395
]
] | [
3,
3,
89,
13
] | [
1,
1,
1
] | -0.102164 | 0 | 0.020023 | 225 | 225 | [
"Ac",
"Al",
"Li"
] |
mp-1520955 | mp-1520955 | Eu2FeSnO6 | # generated using pymatgen
data_Eu2FeSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67190482
_cell_length_b 5.67190482
_cell_length_c 5.67190482
_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_Eu2FeSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02128472
_cell_length_b 8.02128472
_cell_length_c 8.02128472
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.912013661967403,
3.473318169658117,
8.507857229999999
],
[
1.637337887322467,
1.157772723219371,
2.835952409999998
],
[
0,
0,
0
],
[
3.274675774644935,
2.315545446438744,
5.671904819999998
],
[
2.443389832691571,
3.491161299759284,
4.23... | [
[
4.9120136619674035,
0,
2.8359524100000004
],
[
1.6373378873224667,
4.631090892877489,
2.83595241
],
[
0,
0,
5.671904819999999
]
] | [
63,
63,
26,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.486814 | 0 | 0.073514 | 225 | 225 | [
"Eu",
"Fe",
"O",
"Sn"
] |
mp-977162 | mp-977162 | NaTl2Pb | # generated using pymatgen
data_NaTl2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56343696
_cell_length_b 5.56343696
_cell_length_c 5.56343696
_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_NaTl2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86788800
_cell_length_b 7.86788800
_cell_length_c 7.86788800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2120518264755136,
2.271263628023471,
5.563436960000001
],
[
4.81807773971327,
3.4068954420352062,
8.34515544
],
[
1.6060259132377586,
1.1356318140117354,
2.7817184800000017
],
[
0,
0,
0
]
] | [
[
4.818077739713269,
0,
2.7817184800000003
],
[
1.6060259132377566,
4.542527256046942,
2.78171848
],
[
0,
0,
5.563436959999999
]
] | [
11,
81,
81,
82
] | [
1,
1,
1
] | -0.075499 | 0 | 0.021132 | 225 | 225 | [
"Na",
"Pb",
"Tl"
] |
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