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-1517993 | mp-1517993 | Eu2HfSnO6 | # generated using pymatgen
data_Eu2HfSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82415504
_cell_length_b 5.82415504
_cell_length_c 5.82415504
_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_Eu2HfSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23659905
_cell_length_b 8.23659905
_cell_length_c 8.23659905
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.043866220219173,
3.566552007714738,
8.736232559999998
],
[
1.6812887400730596,
1.1888506692382448,
2.912077520000001
],
[
0,
0,
0
],
[
3.3625774801461166,
2.3777013384764913,
5.824155039999999
],
[
2.5224292247910074,
3.5658503956037793,
... | [
[
5.043866220219174,
0,
2.9120775199999995
],
[
1.6812887400730567,
4.755402676952984,
2.912077519999999
],
[
0,
0,
5.824155039999999
]
] | [
63,
63,
72,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.140215 | 0.2862 | 0.021989 | 225 | 225 | [
"Eu",
"Hf",
"O",
"Sn"
] |
mp-975423 | mp-975423 | MnNiP | # generated using pymatgen
data_MnNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85401054
_cell_length_b 5.85401054
_cell_length_c 3.46400000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000613
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85401054
_cell_length_b 5.85401054
_cell_length_c 3.46400000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.756263410325149e-16,
2.025891141119926,
1.1696490846710539
],
[
3.527718175019188e-32,
3.247555299078766e-17,
3.5147128041527598
],
[
1.1653513745986686e-15,
3.043830387385466,
4.096654463579037
],
[
1.7320000000000013,
3.7636091711165482,
2.1729213049... | [
[
3.464,
0,
2.1210882561232157e-16
],
[
1.9409777156311836e-15,
5.069721528505393,
-2.9270047275971502
],
[
0,
0,
5.85401054
]
] | [
25,
25,
25,
28,
28,
28,
15,
15,
15
] | [
1,
1,
1
] | -0.54801 | 0 | 0.007221 | 189 | 189 | [
"Mn",
"Ni",
"P"
] |
mp-1180089 | mp-1180089 | NaZrCu3Se4 | # generated using pymatgen
data_NaZrCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03513600
_cell_length_b 6.03513600
_cell_length_c 6.03513600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaZrCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03513600
_cell_length_b 6.03513600
_cell_length_c 6.03513600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.017568,
3.017568,
3.0175680000000003
],
[
0,
0,
0
],
[
-1.84772749620474e-16,
3.017568,
1.84772749620474e-16
],
[
0,
0,
3.017568
],
[
3.017568,
0,
1.84772749620474e-16
],
[
1.4464712208,
1.4464712208,
1.4464712208000001
... | [
[
6.035136,
0,
3.69545499240948e-16
],
[
-3.69545499240948e-16,
6.035136,
3.69545499240948e-16
],
[
0,
0,
6.035136
]
] | [
11,
40,
29,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.891075 | 1.8694 | 0.058947 | 215 | 215 | [
"Cu",
"Na",
"Se",
"Zr"
] |
mvc-11655 | mvc-11655 | MgMn4O8 | # generated using pymatgen
data_MgMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04332758
_cell_length_b 6.04332758
_cell_length_c 6.04332699
_cell_angle_alpha 59.22443565
_cell_angle_beta 59.22443565
_cell_angle_gamma 59.22443687
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97234580
_cell_length_b 5.97234580
_cell_length_c 14.88924149
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.4748988987663676,
2.4429037690766786,
5.972761859621182
],
[
4.353650153061389,
4.885807538153357,
4.426647546931772
],
[
0.8787512542950215,
2.4429037690766786,
1.4755491823105904
],
[
3.4748988987663676,
2.4429037690766786,
2.9510983646211812
],
... | [
[
5.192295288942692,
0,
2.9510983646211812
],
[
1.757502508590043,
4.885807538153357,
2.951098364621181
],
[
0,
0,
6.04332699
]
] | [
12,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.050891 | 0 | 0.05698 | 166 | 166 | [
"Mg",
"Mn",
"O"
] |
mp-980084 | mp-980084 | Th(CuSn)2 | # generated using pymatgen
data_Th(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47524800
_cell_length_b 4.47524800
_cell_length_c 10.54345800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Th(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47524800
_cell_length_b 4.47524800
_cell_length_c 10.54345800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3701495346476483e-16,
2.237624,
2.5201711353659997
],
[
2.237624,
0,
8.023286864634
],
[
0,
0,
0
],
[
2.237624,
2.237624,
2.7402990692952967e-16
],
[
2.237624,
0,
3.8477084756039996
],
[
-1.3701495346476483e-16,
2.237624,
... | [
[
4.475248,
0,
2.7402990692952967e-16
],
[
-2.7402990692952967e-16,
4.475248,
2.7402990692952967e-16
],
[
0,
0,
10.543458
]
] | [
90,
90,
29,
29,
29,
29,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.345697 | 0 | 0 | 129 | 129 | [
"Cu",
"Sn",
"Th"
] |
mp-1069079 | mp-1069079 | FeBiO3 | # generated using pymatgen
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87982800
_cell_length_b 5.30529985
_cell_length_c 5.30530409
_cell_angle_alpha 90.00001527
_cell_angle_beta 90.00001910
_cell_angle_gamma 90.00001910
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75141500
_cell_length_b 3.75141500
_cell_length_c 4.87982800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.556214940723858,
0,
2.6526458875614973
],
[
2.5562353443178676,
2.6526499249997584,
5.305303944821525
],
[
4.642146217603742,
0,
5.305302542503943
],
[
4.642147101885751,
2.6526499249997584,
2.652656509770478
],
[
0.7012028889139706,
2.6526... | [
[
4.879827999999729,
0,
-0.0000016267291532246814
],
[
0.000001768564019161527,
5.305299849999517,
0.0000014139248901746216
],
[
0,
0,
5.30530409
]
] | [
26,
26,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.6476 | 1.6603 | 0.026811 | 99 | 99 | [
"Bi",
"Fe",
"O"
] |
mp-554191 | mp-554191 | Na2UO4 | # generated using pymatgen
data_Na2UO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52553300
_cell_length_b 5.76803000
_cell_length_c 9.90968800
_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_Na2UO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52553300
_cell_length_b 5.76803000
_cell_length_c 9.90968800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7627664999999997,
2.55543340302,
1.8121549154960002
],
[
1.7627665,
0.32858159698000006,
6.766998915496
],
[
1.7627664999999995,
5.439448403020001,
3.142689084504
],
[
1.7627664999999997,
3.21259659698,
8.097533084503999
],
[
0,
0,
0
... | [
[
3.525533,
0,
2.1587663518691826e-16
],
[
-3.5318997384429543e-16,
5.76803,
3.5318997384429543e-16
],
[
0,
0,
9.909688
]
] | [
11,
11,
11,
11,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.028273 | 1.8756 | 0 | 55 | 55 | [
"Na",
"O",
"U"
] |
mp-862947 | mp-862947 | Ba2BiAu | # generated using pymatgen
data_Ba2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95649640
_cell_length_b 5.95649640
_cell_length_c 5.95649640
_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_Ba2BiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42375799
_cell_length_b 8.42375799
_cell_length_c 8.42375799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7194923999835174,
1.215864736227076,
2.9782481999999986
],
[
5.158477199950553,
3.6475942086812303,
8.934744599999997
],
[
0,
0,
0
],
[
3.4389847999670353,
2.4317294724541525,
5.956496399999997
]
] | [
[
5.158477199950554,
0,
2.978248199999999
],
[
1.7194923999835172,
4.8634589449083085,
2.978248199999999
],
[
0,
0,
5.956496399999999
]
] | [
56,
56,
83,
79
] | [
1,
1,
1
] | -0.865387 | 0.4254 | 0 | 225 | 225 | [
"Au",
"Ba",
"Bi"
] |
mp-556859 | mp-556859 | HgO | # generated using pymatgen
data_HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82209700
_cell_length_b 6.73641700
_cell_length_c 7.42844858
_cell_angle_alpha 88.83157374
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgO... | # generated using pymatgen
data_HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73641700
_cell_length_b 5.82209700
_cell_length_c 7.42844858
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.16842626
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgO... | [
[
1.4555242499999996,
5.916354874618689,
0.8004147789610848
],
[
1.4555242499999996,
5.967493853479087,
4.49907343606646
],
[
4.3665727500000004,
0.7675224589662721,
2.7920096861797594
],
[
1.4555242499999999,
2.5998375268975322,
4.532377486396882
],
[... | [
[
5.822097,
0,
3.565006227687704e-16
],
[
-4.12400808462071e-16,
6.73501631244536,
-0.13736545775378042
],
[
0,
0,
7.42844858
]
] | [
80,
80,
80,
80,
80,
80,
80,
80,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.637545 | 1.265 | 0.000508 | 11 | 11 | [
"Hg",
"O"
] |
mp-1183038 | mp-1183038 | ZrZnIr2 | # generated using pymatgen
data_ZrZnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49947177
_cell_length_b 4.49947177
_cell_length_c 4.49947177
_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_ZrZnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36321400
_cell_length_b 6.36321400
_cell_length_c 6.36321400
_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
],
[
2.5977712376206226,
1.8369016580929112,
4.499471769999999
],
[
3.896656856430933,
2.7553524871393673,
6.749207654999999
],
[
1.298885618810311,
0.9184508290464563,
2.2497358849999993
]
] | [
[
3.8966568564309334,
0,
2.2497358849999998
],
[
1.29888561881031,
3.6738033161858232,
2.249735885
],
[
0,
0,
4.4994717699999995
]
] | [
40,
30,
77,
77
] | [
1,
1,
1
] | -0.645213 | 0 | 0 | 225 | 225 | [
"Ir",
"Zn",
"Zr"
] |
mp-3626 | mp-3626 | SrZrO3 | # generated using pymatgen
data_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87599138
_cell_length_b 5.87599138
_cell_length_c 8.33699900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.56694042
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26869200
_cell_length_b 8.35091800
_cell_length_c 8.33699900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.015714371475750926,
5.8025747129974174,
2.0842497500000006
],
[
5.802135157810538,
0.07312900851798064,
6.252749250000001
],
[
2.9394321435822435,
2.907644867925389,
2.0842497500000006
],
[
2.8784173857040454,
2.9680588535900094,
6.252749250000001
],... | [
[
5.875991380000001,
0,
3.59800701766722e-16
],
[
-0.05814185071371196,
5.875703721515398,
3.5980070176672196e-16
],
[
0,
0,
8.336999
]
] | [
38,
38,
38,
38,
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.654051 | 3.4208 | 0.008195 | 63 | 63 | [
"O",
"Sr",
"Zr"
] |
mp-1072399 | mp-1072399 | Be5Pt | # generated using pymatgen
data_Be5Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22654977
_cell_length_b 4.22654977
_cell_length_c 4.22654977
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Be5Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97724401
_cell_length_b 5.97724401
_cell_length_c 5.97724401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
3.6602994711792762,
2.5882225772444003,
6.339824655000001
],
[
2.4401996474528507,
3.0142405624953925,
4.22654977
],
[
1.8326729020251042,
1.2958954367187812,
3.1742825799621803
],
[
1.8326729020251042,
1.2958954367187812,
5.278816960037821
],
[
... | [
[
3.6602994711792762,
0,
2.1132748850000005
],
[
1.2200998237264256,
3.4509634363258668,
2.1132748850000005
],
[
0,
0,
4.22654977
]
] | [
4,
4,
4,
4,
4,
78
] | [
1,
1,
1
] | -0.46163 | 0.1513 | 0 | 216 | 216 | [
"Be",
"Pt"
] |
mp-752875 | mp-752875 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73163200
_cell_length_b 5.62311929
_cell_length_c 7.71405245
_cell_angle_alpha 84.83667277
_cell_angle_beta 87.13339596
_cell_angle_gamma 86.21360246
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73163200
_cell_length_b 5.62311929
_cell_length_c 7.71405245
_cell_angle_alpha 84.83667277
_cell_angle_beta 87.13339596
_cell_angle_gamma 86.21360246
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.536085296279891,
2.794787398566345,
4.22836928666718
],
[
2.187300879992789,
0.751680429143607,
6.4895607824795505
],
[
2.884869712566994,
4.837894367989083,
1.96717779085481
],
[
0,
0,
3.857026225
],
[
4.810123821742788,
1.8461527118709706... | [
[
4.725711198211508,
0,
0.23663274186459843
],
[
0.3464593943482747,
5.58957479713269,
0.506053381469762
],
[
0,
0,
7.71405245
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.706435 | 0.9467 | 0.022346 | 2 | 2 | [
"F",
"O",
"V"
] |
mp-571664 | mp-571664 | Zr2Rh | # generated using pymatgen
data_Zr2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42455164
_cell_length_b 5.42455164
_cell_length_c 5.42455164
_cell_angle_alpha 105.80706828
_cell_angle_beta 105.80706828
_cell_angle_gamma 117.07793860
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54373200
_cell_length_b 6.54373200
_cell_length_c 5.66234800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
3.3572805189587887,
1.4323519993569638,
-0.8104802686608635
],
[
-1.1225030762007329,
2.8494991452992533,
3.2797475792962922
],
[
0.982703489674239,
3.5732732898339274,
0.4958140506962982
],
[
1.2520739530838172,
0.7085778548222891,
1.9734532599391295
... | [
[
5.219418946279384,
0,
-1.4776421651411502
],
[
-2.984641503521328,
4.281851144656217,
-1.4776421642234225
],
[
0,
0,
5.424551640000001
]
] | [
40,
40,
40,
40,
45,
45
] | [
1,
1,
1
] | -0.549366 | 0 | 0 | 140 | 140 | [
"Zr",
"Rh"
] |
mp-1184328 | mp-1184328 | EuMgZn2 | # generated using pymatgen
data_EuMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98398699
_cell_length_b 4.98398699
_cell_length_c 4.98398699
_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_EuMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04842200
_cell_length_b 7.04842200
_cell_length_c 7.04842200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8775062303140913,
2.034704168361634,
4.98398699
],
[
0,
0,
0
],
[
4.316259345471137,
3.0520562525424513,
7.475980484999999
],
[
1.4387531151570454,
1.0173520841808166,
2.491993495
]
] | [
[
4.3162593454711375,
0,
2.491993495
],
[
1.438753115157045,
4.069408336723268,
2.491993495
],
[
0,
0,
4.983986989999999
]
] | [
63,
12,
30,
30
] | [
1,
1,
1
] | -0.233227 | 0 | 0 | 225 | 225 | [
"Eu",
"Mg",
"Zn"
] |
mp-2350 | mp-2350 | LaS | # generated using pymatgen
data_LaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15456347
_cell_length_b 4.15456347
_cell_length_c 4.15456347
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaS... | # generated using pymatgen
data_LaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87544001
_cell_length_b 5.87544001
_cell_length_c 5.87544001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaS... | [
[
0,
0,
0
],
[
2.3986383377698863,
1.696093434251114,
4.15456347
]
] | [
[
3.597957506654829,
0,
2.0772817349999997
],
[
1.199319168884942,
3.392186868502229,
2.077281735
],
[
0,
0,
4.154563469999999
]
] | [
57,
16
] | [
1,
1,
1
] | -2.414608 | 0 | 0 | 225 | 225 | [
"La",
"S"
] |
mp-1218807 | mp-1218807 | Sr2HfTiO6 | # generated using pymatgen
data_Sr2HfTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70639957
_cell_length_b 5.70639957
_cell_length_c 5.70974939
_cell_angle_alpha 59.98752432
_cell_angle_beta 59.98752432
_cell_angle_gamma 60.04195617
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2HfTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.88168400
_cell_length_b 5.71001800
_cell_length_c 5.70974939
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.28824379
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.1167737199306895,
1.1650348531057653,
-1.4272199947092108
],
[
-2.4660395966661244,
3.495402827328844,
4.277699416113649
],
[
2.4718235670417794,
0,
1.4284249289228312
],
[
0.8253670616322828,
2.3302188402173045,
-1.428259695762364
],
[
2.47006... | [
[
4.94364713408356,
0,
-2.8501489550835037
],
[
-3.292913010818994,
4.660437680434609,
-0.006370436441224099
],
[
0,
0,
5.706998812929166
]
] | [
38,
38,
72,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.663931 | 2.4904 | 0.018669 | 12 | 12 | [
"Hf",
"O",
"Sr",
"Ti"
] |
mp-1185827 | mp-1185827 | Mg5In | # generated using pymatgen
data_Mg5In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13750826
_cell_length_b 6.13750826
_cell_length_c 7.52103111
_cell_angle_alpha 75.38504163
_cell_angle_beta 75.38504163
_cell_angle_gamma 30.48325585
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg5In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.84325199
_cell_length_b 3.22698200
_cell_length_c 7.52103111
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.16031962
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.187870006290899e-16,
0.007521651480362297,
7.504635466753334
],
[
1.6134909989887396,
2.5291610258122783,
6.408386239714365
],
[
-1.752743476284122e-15,
3.798353980013746,
3.996815964144889
],
[
-8.812524994534523e-16,
0.639911929894608,
4.42582387143... | [
[
3.22698199797748,
0,
1.9759565873646257e-16
],
[
-1.6134909989887416,
5.715540638572762,
-1.5486283113044934
],
[
0,
0,
7.52103111
]
] | [
12,
12,
12,
12,
12,
49
] | [
1,
1,
1
] | -0.029016 | 0 | 0.03539 | 8 | 8 | [
"In",
"Mg"
] |
mp-983236 | mp-983236 | Pm2ZnOs | # generated using pymatgen
data_Pm2ZnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04759832
_cell_length_b 5.04759832
_cell_length_c 5.04759832
_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_Pm2ZnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13838200
_cell_length_b 7.13838200
_cell_length_c 7.13838200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.371348373219654,
3.0910100776324,
7.571397479999998
],
[
1.457116124406551,
1.0303366925441328,
2.5237991599999994
],
[
0,
0,
0
],
[
2.9142322488131023,
2.0606733850882666,
5.047598319999998
]
] | [
[
4.3713483732196545,
0,
2.5237991599999994
],
[
1.45711612440655,
4.121346770176533,
2.52379916
],
[
0,
0,
5.047598319999999
]
] | [
61,
61,
30,
76
] | [
1,
1,
1
] | -0.15562 | 0 | 0 | 225 | 225 | [
"Pm",
"Zn",
"Os"
] |
mp-1205547 | mp-1205547 | Ba2GdTaO6 | # generated using pymatgen
data_Ba2GdTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07917802
_cell_length_b 6.07917802
_cell_length_c 6.07917802
_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_Ba2GdTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59725600
_cell_length_b 8.59725600
_cell_length_c 8.59725600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.264722599447984,
3.722721051135737,
9.118767029999999
],
[
1.754907533149328,
1.240907017045246,
3.0395890100000003
],
[
3.5098150662986556,
2.4818140340904913,
6.079178019999999
],
[
0,
0,
0
],
[
2.5766535149916994,
3.801503755833905,
... | [
[
5.2647225994479845,
0,
3.039589009999999
],
[
1.7549075331493267,
4.963628068180983,
3.0395890100000003
],
[
0,
0,
6.07917802
]
] | [
56,
56,
64,
73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.540821 | 3.2156 | 0.003972 | 225 | 225 | [
"Ba",
"Gd",
"O",
"Ta"
] |
mp-1102794 | mp-1102794 | Mg2BBrN2 | # generated using pymatgen
data_Mg2BBrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69037087
_cell_length_b 5.69037087
_cell_length_c 6.56604864
_cell_angle_alpha 74.30719535
_cell_angle_beta 74.30719535
_cell_angle_gamma 72.00766494
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2BBrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20676600
_cell_length_b 6.69004800
_cell_length_c 6.56604864
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.53285586
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0793551104138706,
0.7339904178179278,
6.245004914664772
],
[
5.632884249479527,
3.473821126630229,
6.6823259106822155
],
[
4.792241053562623,
4.564125751160462,
3.399301590682215
],
[
1.2387119144969665,
1.8242950423481594,
2.961980594664772
],
[
... | [
[
5.478266401586537,
0,
1.5391289326734938
],
[
1.3933297623899568,
5.29811616897839,
1.5391289326734938
],
[
0,
0,
6.56604864
]
] | [
12,
12,
12,
12,
5,
5,
35,
35,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.2978 | 3.3093 | 0.028403 | 15 | 15 | [
"B",
"Br",
"Mg",
"N"
] |
mp-30985 | mp-30985 | Tb6Br7 | # generated using pymatgen
data_Tb6Br7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82508973
_cell_length_b 10.82508973
_cell_length_c 11.74786553
_cell_angle_alpha 57.67983083
_cell_angle_beta 57.67983083
_cell_angle_gamma 20.26660850
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb6Br7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.31246001
_cell_length_b 3.80911000
_cell_length_c 11.74786553
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.89641960
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.064126593109067,
6.821634407198677,
9.813601067007005
],
[
0.8226722048759401,
2.9555989936874805,
6.274473755402336
],
[
3.6930944509692987,
9.766585993712592,
11.90802622183515
],
[
1.1937043470157087,
0.010647407173564008,
4.180048600574191
],
[... | [
[
3.75071052172598,
0,
0.6644468322079267
],
[
1.1360882762590274,
9.77723340088616,
4.505283355760695
],
[
0,
0,
10.91834463444072
]
] | [
65,
65,
65,
65,
65,
65,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.573755 | 0 | 0.044541 | 12 | 12 | [
"Br",
"Tb"
] |
mp-989557 | mp-989557 | YTcN3 | # generated using pymatgen
data_YTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19809521
_cell_length_b 4.19809521
_cell_length_c 4.06644100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 123.16560638
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99564800
_cell_length_b 7.38449800
_cell_length_c 4.06644100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0.5945421380900635,
2.0332205,
1.0987942955005074
],
[
1.6681429215911643,
4.066441,
3.082953770463046
],
[
3.243117491958836,
4.066441,
0.3934146357016532
],
[
2.069337537202153,
4.066441,
1.0285304592966555
],
[
1.7213864976845208,
2.033220... | [
[
3.514195504808774,
0,
-1.9014817583702406
],
[
1.5568648728633205e-15,
4.066441,
2.4899769772857814e-16
],
[
0,
0,
4.19809521
]
] | [
39,
43,
7,
7,
7
] | [
1,
1,
1
] | -0.753546 | 0 | 0.062514 | 38 | 38 | [
"N",
"Tc",
"Y"
] |
mp-10159 | mp-10159 | K3Sb | # generated using pymatgen
data_K3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05514770
_cell_length_b 6.05514770
_cell_length_c 6.05514770
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3... | # generated using pymatgen
data_K3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56327200
_cell_length_b 8.56327200
_cell_length_c 8.56327200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3... | [
[
3.4959411545779426,
2.4720036970311914,
6.0551477
],
[
1.7479705772889695,
1.2360018485155968,
3.0275738499999996
],
[
5.243911731866914,
3.7080055455467873,
9.08272155
],
[
0,
0,
0
]
] | [
[
5.243911731866914,
0,
3.027573850000001
],
[
1.7479705772889713,
4.944007394062383,
3.0275738500000005
],
[
0,
0,
6.055147699999999
]
] | [
19,
19,
19,
51
] | [
1,
1,
1
] | -0.423593 | 0.6766 | 0.027538 | 225 | 225 | [
"K",
"Sb"
] |
mp-9881 | mp-9881 | KAuSe | # generated using pymatgen
data_KAuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24433114
_cell_length_b 5.24433114
_cell_length_c 7.25035000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.97577623
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KAuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60245201
_cell_length_b 8.14982601
_cell_length_c 7.25035000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
2.943422653368896,
1.8640444396176232,
1.8125874999999996
],
[
1.2127196000144598,
3.266146010357671,
5.437762500000001
],
[
0,
0,
0
],
[
0,
0,
3.625175
],
[
0.20254967284854536,
4.08451912112818,
1.8125874999999996
],
[
3.9535925... | [
[
5.244331140000001,
0,
3.2112266721348956e-16
],
[
-1.0881888866166458,
5.130190449975295,
3.211226672134895e-16
],
[
0,
0,
7.25035
]
] | [
19,
19,
79,
79,
34,
34
] | [
1,
1,
1
] | -0.903095 | 1.8849 | 0 | 63 | 63 | [
"K",
"Au",
"Se"
] |
mp-867418 | mp-867418 | ThPbAu2 | # generated using pymatgen
data_ThPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16250600
_cell_length_b 5.16250600
_cell_length_c 5.16250600
_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_ThPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30088600
_cell_length_b 7.30088600
_cell_length_c 7.30088600
_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
],
[
2.9805742287930577,
2.1075842490094345,
5.162505999999998
],
[
1.4902871143965284,
1.0537921245047173,
2.581252999999999
],
[
4.470861343189586,
3.1613763735141527,
7.743758999999997
]
] | [
[
4.470861343189586,
0,
2.581252999999999
],
[
1.490287114396528,
4.215168498018871,
2.581252999999999
],
[
0,
0,
5.162505999999999
]
] | [
90,
82,
79,
79
] | [
1,
1,
1
] | -0.541775 | 0 | 0 | 225 | 225 | [
"Au",
"Pb",
"Th"
] |
mp-4904 | mp-4904 | Pr(SiRu)2 | # generated using pymatgen
data_Pr(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78548415
_cell_length_b 5.78548415
_cell_length_c 5.78548415
_cell_angle_alpha 137.08396989
_cell_angle_beta 137.08396989
_cell_angle_gamma 62.30887863
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23288400
_cell_length_b 4.23288400
_cell_length_c 9.90215600
_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
],
[
2.1213034093323135,
2.478807089760935,
-0.3886477602196986
],
[
1.209533450632881,
1.413376360751471,
3.077190237056503
],
[
0.5283849571140262,
2.919137587884305,
1.3442712386333864
],
[
2.8024519028511685,
0.9730458626281016,
... | [
[
3.9394853757197392,
0,
-1.548470837011567
],
[
-0.6086485157545446,
3.892183450512406,
-1.5484708361516297
],
[
0,
0,
5.785484150000001
]
] | [
59,
14,
14,
44,
44
] | [
1,
1,
1
] | -0.847311 | 0 | 0 | 139 | 139 | [
"Pr",
"Si",
"Ru"
] |
mp-865782 | mp-865782 | Yb3SiO | # generated using pymatgen
data_Yb3SiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58355272
_cell_length_b 6.58355272
_cell_length_c 6.58355272
_cell_angle_alpha 120.01986346
_cell_angle_beta 119.93972294
_cell_angle_gamma 90.03501678
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb3SiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58157600
_cell_length_b 6.58955000
_cell_length_c 9.30770400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.938315188712003,
1.4502753039690512,
3.2249479673125236
],
[
5.665277134485213,
3.9278872116767674,
9.934181035853412
],
[
4.788943271464556,
1.2909257267929812,
8.160867253083246
],
[
5.664840230810938,
4.087236788852837,
6.6431617187119105
],
[
... | [
[
5.70038235815656,
0,
3.289799937258446
],
[
1.903209965040655,
5.378162515645819,
3.2857763468154038
],
[
0,
0,
6.583552719092085
]
] | [
70,
70,
70,
70,
70,
70,
14,
14,
8,
8
] | [
1,
1,
1
] | -1.754925 | 0 | 0 | 74 | 74 | [
"O",
"Si",
"Yb"
] |
mp-1186127 | mp-1186127 | NaCd3 | # generated using pymatgen
data_NaCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56461462
_cell_length_b 5.56461462
_cell_length_c 5.56461462
_cell_angle_alpha 131.29289686
_cell_angle_beta 131.29289686
_cell_angle_gamma 71.34813863
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58931600
_cell_length_b 4.58931600
_cell_length_c 9.04080200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
2.921558773334144,
1.0230639009701665,
0.8898293236441821
],
[
0.40277500078330525,
3.0691917029104987,
0.8898293233685213
],
[
1.6621668870587238,
2.0461278019403326,
-1.8924779864936483
]
] | [
[
4.180950659609563,
0,
-1.8924779862179872
],
[
-0.8566168854921139,
4.092255603880665,
-1.8924779867693096
],
[
0,
0,
5.56461462
]
] | [
11,
48,
48,
48
] | [
1,
1,
1
] | -0.065496 | 0 | 0.010501 | 139 | 139 | [
"Cd",
"Na"
] |
mp-1224838 | mp-1224838 | Ga4Ni3Pt | # generated using pymatgen
data_Ga4Ni3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74685301
_cell_length_b 4.74685301
_cell_length_c 4.74685301
_cell_angle_alpha 90.30256474
_cell_angle_beta 89.69743526
_cell_angle_gamma 90.30256474
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ga4Ni3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69531552
_cell_length_b 6.69531552
_cell_length_c 8.26509358
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.169154341756828,
0.7915917297252097,
3.18593420056333
],
[
1.6098969818779625,
1.6410744728208229,
0.7015473268880302
],
[
4.030553156670458,
3.05776668153601,
1.6386460462041048
],
[
0.705294345794121,
3.9746148937815713,
4.039150199520241
],
[
... | [
[
4.7467868239985584,
0,
0.02506683186448804
],
[
0.024934808453791507,
4.746721332437127,
0.02506683186448804
],
[
0,
0,
4.74685301
]
] | [
31,
31,
31,
31,
28,
28,
28,
78
] | [
1,
1,
1
] | -0.457635 | 0 | 0.002767 | 146 | 146 | [
"Ga",
"Ni",
"Pt"
] |
mp-1206135 | mp-1206135 | Hf6FeSb2 | # generated using pymatgen
data_Hf6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73402464
_cell_length_b 7.73402464
_cell_length_c 3.57402300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000550
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Hf6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73402464
_cell_length_b 7.73402464
_cell_length_c 3.57402300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.787011500000002,
5.094252756575524,
2.9411688523464528
],
[
1.7870115,
5.774177553632987e-17,
1.85168791333344
],
[
1.7870115000000006,
1.6036086839527097,
6.808180837268667
],
[
1.0113097223359908e-15,
2.6414825013312027,
1.5250609712887637
],
[
... | [
[
3.574023,
0,
2.1884579135145103e-16
],
[
2.5643222660956168e-15,
6.697861440528235,
-3.8670116770514404
],
[
0,
0,
7.73402464
]
] | [
72,
72,
72,
72,
72,
72,
26,
51,
51
] | [
1,
1,
1
] | -0.483006 | 0 | 0 | 189 | 189 | [
"Fe",
"Hf",
"Sb"
] |
mp-1185339 | mp-1185339 | LiEu2Ir | # generated using pymatgen
data_LiEu2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10195220
_cell_length_b 5.10195220
_cell_length_c 5.10195220
_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_LiEu2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21525000
_cell_length_b 7.21525000
_cell_length_c 7.21525000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.472806738031302,
1.0414316318391732,
2.5509760999999993
],
[
0,
0,
0
],
[
2.945613476062604,
2.0828632636783455,
5.101952199999999
],
[
4.4184202140939055,
3.1242948955175183,
7.6529283
]
] | [
[
4.418420214093906,
0,
2.5509761
],
[
1.472806738031301,
4.165726527356691,
2.5509760999999997
],
[
0,
0,
5.1019522
]
] | [
3,
63,
63,
77
] | [
1,
1,
1
] | -0.253237 | 0 | 0 | 225 | 225 | [
"Eu",
"Ir",
"Li"
] |
mp-569975 | mp-569975 | Yb3CoSn6 | # generated using pymatgen
data_Yb3CoSn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34828725
_cell_length_b 8.34828725
_cell_length_c 13.27333700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.07138218
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Yb3CoSn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73211000
_cell_length_b 16.01195600
_cell_length_c 13.27333700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.126730033365942e-16,
1.5721659238680723,
11.976877081862
],
[
2.366055000247244,
6.433812076621161,
5.340208581862003
],
[
5.186906425556041e-16,
1.5705006804439707,
3.3183342500000004
],
[
2.366055000247244,
6.433812076621161,
1.296459918138002
],
... | [
[
4.732110000494483,
0,
1.3404976637875247e-15
],
[
-2.3660550002472402,
8.005978000489234,
5.11185162953758e-16
],
[
0,
0,
13.273337
]
] | [
70,
70,
70,
70,
70,
70,
27,
27,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.481616 | 0 | 0 | 63 | 63 | [
"Co",
"Sn",
"Yb"
] |
mp-1227044 | mp-1227044 | CaYAlO4 | # generated using pymatgen
data_CaYAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48929138
_cell_length_b 6.48929138
_cell_length_c 6.48929138
_cell_angle_alpha 147.03400229
_cell_angle_beta 147.03400229
_cell_angle_gamma 47.31343890
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaYAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68242400
_cell_length_b 3.68242400
_cell_length_c 11.88794000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0741523734316174,
2.2644426405428546,
0.5205671258728248
],
[
1.1554164034738765,
1.2614184980441943,
3.904874881644447
],
[
0.017172936068296556,
0.018748443554332313,
0.05803809474710591
],
[
2.6828926828124198,
2.9290309953986386,
2.5778814728032566... | [
[
3.531090983718597,
0,
-1.0448172007321403
],
[
-0.3091517588974796,
3.517531623702122,
-1.0448172014618735
],
[
0,
0,
6.48929138
]
] | [
20,
39,
13,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.58254 | 3.5803 | 0.043369 | 107 | 107 | [
"Al",
"Ca",
"O",
"Y"
] |
mp-9578 | mp-9578 | Ba3(AlSi)2 | # generated using pymatgen
data_Ba3(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.58827763
_cell_length_b 10.58827763
_cell_length_c 10.58827763
_cell_angle_alpha 156.49566012
_cell_angle_beta 151.94135172
_cell_angle_gamma 36.91795673
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba3(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31321600
_cell_length_b 5.13358800
_cell_length_c 20.08703399
_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
],
[
2.8432913188817515,
0.9183442414537186,
3.0787763395491243
],
[
1.1206093493997535,
4.055384176993731,
5.386513985152336
],
[
1.724245259993767,
2.1635072035552008,
8.288054363911723
],
[
2.2396554082877382,
2.8102212148922487,
... | [
[
4.222801326781845,
0,
-0.8785107880779992
],
[
-0.25890065850034,
4.9737284184474495,
-1.2444765172205428
],
[
0,
0,
10.58827763
]
] | [
56,
56,
56,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.336036 | 0 | 0 | 71 | 71 | [
"Ba",
"Al",
"Si"
] |
mp-12110 | mp-12110 | TaRu | # generated using pymatgen
data_TaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17884200
_cell_length_b 3.17884200
_cell_length_c 3.17884200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta... | # generated using pymatgen
data_TaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17884200
_cell_length_b 3.17884200
_cell_length_c 3.17884200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta... | [
[
1.589421,
1.589421,
1.5894210000000002
],
[
0,
0,
0
]
] | [
[
3.178842,
0,
1.9464793401475853e-16
],
[
-1.9464793401475853e-16,
3.178842,
1.9464793401475853e-16
],
[
0,
0,
3.178842
]
] | [
73,
44
] | [
1,
1,
1
] | -0.286017 | 0 | 0.033521 | 221 | 221 | [
"Ta",
"Ru"
] |
mp-1205840 | mp-1205840 | Cs2TcCl6 | # generated using pymatgen
data_Cs2TcCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47426576
_cell_length_b 7.47426576
_cell_length_c 7.47426576
_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_Cs2TcCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57020801
_cell_length_b 10.57020801
_cell_length_c 10.57020801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.472904022796205,
4.577034328488878,
11.211398639999999
],
[
2.1576346742654016,
1.5256781094962926,
3.73713288
],
[
0,
0,
0
],
[
3.1304689961981857,
4.726916945965793,
5.422131352934398
],
[
5.5000697008634205,
1.375795492019376,
9.5264... | [
[
6.472904022796205,
0,
3.737132879999999
],
[
2.157634674265401,
6.10271243798517,
3.7371328800000003
],
[
0,
0,
7.47426576
]
] | [
55,
55,
43,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.796483 | 1.3283 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Tc"
] |
mp-1218508 | mp-1218508 | Sr3Tl(FeO4)2 | # generated using pymatgen
data_Sr3Tl(FeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88272200
_cell_length_b 3.89738200
_cell_length_c 12.68725700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr3Tl(FeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88272200
_cell_length_b 3.89738200
_cell_length_c 12.68725700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.9413609999999997,
1.945393814828,
10.170270145541002
],
[
1.9413609999999997,
1.945393814828,
2.5169868544590006
],
[
1.9413609999999997,
1.9503668742600002,
6.3436285
],
[
-2.2387268875320503e-16,
3.656118464672,
2.2387268875320503e-16
],
[
-7... | [
[
3.882722,
0,
2.3774815346395046e-16
],
[
-2.386458195677255e-16,
3.897382,
2.386458195677255e-16
],
[
0,
0,
12.687257
]
] | [
38,
38,
38,
81,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.219242 | 0 | 0.007788 | 25 | 25 | [
"Fe",
"O",
"Sr",
"Tl"
] |
mp-754748 | mp-754748 | CoO2 | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82105798
_cell_length_b 10.94872445
_cell_length_c 4.92915723
_cell_angle_alpha 102.91440359
_cell_angle_beta 89.91177868
_cell_angle_gamma 95.91988637
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82105798
_cell_length_b 4.92915723
_cell_length_c 10.61611107
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.4615320757033967,
2.4050609678187707,
0.7948749255008958
],
[
0.747988169174826,
3.594192669656801,
6.426865346278635
],
[
0.11181960799276994,
0.00341514036663711,
0.09857414476939923
],
[
2.2042502397040584,
1.1925324323297024,
6.021558624357615
],... | [
[
2.8060135026295225,
0,
0.29095764224793574
],
[
-0.10659979126227952,
4.803291654904268,
1.1016427553844887
],
[
0,
0,
10.94872445
]
] | [
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.075 | 1.1551 | 0.005799 | 39 | 39 | [
"Co",
"O"
] |
mp-1189294 | mp-1189294 | La3In4Ge | # generated using pymatgen
data_La3In4Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64872269
_cell_length_b 8.64872269
_cell_length_c 8.64872269
_cell_angle_alpha 119.52357966
_cell_angle_beta 119.52357966
_cell_angle_gamma 90.82718418
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La3In4Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71092800
_cell_length_b 8.71092800
_cell_length_c 12.14253200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-3.726465550797082,
5.308475556544182,
6.392898496162317
],
[
-1.2421551835990274,
1.7694918521813936,
2.1309661653874388
],
[
2.9220852279206264,
4.692727781822099,
-2.193390918373399
],
[
-0.36499423529085656,
2.3852396269034752,
6.455323248309098
],... | [
[
7.525711727025879,
0,
-4.261932331614056
],
[
-4.96862073439611,
7.077967408725574,
-0.12485802845024387
],
[
0,
0,
8.64872269
]
] | [
57,
57,
57,
57,
57,
57,
49,
49,
49,
49,
49,
49,
49,
49,
32,
32
] | [
1,
1,
1
] | -0.591949 | 0 | 0 | 140 | 140 | [
"Ge",
"In",
"La"
] |
mp-14244 | mp-14244 | Y3Si3Pd2 | # generated using pymatgen
data_Y3Si3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65814315
_cell_length_b 5.65814315
_cell_length_c 14.15345500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.68265537
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y3Si3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26819600
_cell_length_b 10.48049801
_cell_length_c 14.15345500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.1340980017320126,
0.9120548586643394,
8.647761005
],
[
-1.8951593355378737e-15,
4.328194145428437,
5.505693995000001
],
[
-5.869364340746842e-16,
1.4089876717224574,
3.5383637500000003
],
[
2.1340980017320113,
3.8312613323703197,
10.61509125
],
[
... | [
[
4.268196003464026,
0,
1.2090815240205545e-15
],
[
-2.1340980017320152,
5.240249004092777,
3.464613448882511e-16
],
[
0,
0,
14.153455
]
] | [
39,
39,
39,
39,
39,
39,
14,
14,
14,
14,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.96545 | 0 | 0 | 63 | 63 | [
"Pd",
"Si",
"Y"
] |
mp-1519751 | mp-1519751 | BaSrCe2O6 | # generated using pymatgen
data_BaSrCe2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48140351
_cell_length_b 6.19762300
_cell_length_c 6.19762300
_cell_angle_alpha 89.26843982
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaSrCe2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70862944
_cell_length_b 8.82053834
_cell_length_c 4.48140351
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.240701755,
0,
6.197623
],
[
2.240701755,
3.098558911185476,
3.05924653512795
],
[
0,
0,
3.0988114999999996
],
[
-1.8973201262764007e-16,
3.098558911185476,
6.15805803512795
],
[
2.240701755,
0,
3.0988115
],
[
2.240701755,
3.... | [
[
4.48140351,
0,
2.744068232104607e-16
],
[
-3.7946402525528014e-16,
6.197117822370952,
-0.07912992974410027
],
[
0,
0,
6.197623
]
] | [
56,
38,
58,
58,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.553619 | 2.2035 | 0.053688 | 65 | 65 | [
"Ba",
"Ce",
"O",
"Sr"
] |
mp-5985 | mp-5985 | HoTaO4 | # generated using pymatgen
data_HoTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50538900
_cell_length_b 5.13800000
_cell_length_c 5.32619301
_cell_angle_alpha 83.52423194
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13800000
_cell_length_b 5.50538900
_cell_length_c 5.32619301
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.47576806
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.4505280003341994,
3.9691574999660952,
1.278978940146001
],
[
-0.15017600011139978,
1.3230524999886983,
4.226410059854
],
[
2.4188239998886005,
1.3230524999886983,
1.6858492088020003
],
[
2.118471999665801,
3.9691574999660957,
3.819539791198
],
[
... | [
[
5.138000000000001,
0,
3.146117627009551e-16
],
[
-0.6007040004455991,
5.292209999954793,
3.2613526106687533e-16
],
[
0,
0,
5.505389
]
] | [
67,
67,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.740322 | 4.0381 | 0 | 13 | 13 | [
"Ho",
"O",
"Ta"
] |
mp-1094459 | mp-1094459 | Mg5Zn | # generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95621491
_cell_length_b 5.95621491
_cell_length_c 7.26085212
_cell_angle_alpha 76.36713382
_cell_angle_beta 76.36713382
_cell_angle_gamma 30.77894137
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.48529999
_cell_length_b 3.16130800
_cell_length_c 7.26085212
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.15022550
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5806539993476725,
5.53270239993413,
-1.3369560727125578
],
[
1.580653999347672,
1.904896359450261,
1.926255311157957
],
[
4.052937861010417e-16,
0.5652044499310708,
4.218974054619112
],
[
6.971716537890067e-16,
3.7122713505223026,
3.880299233644714
]... | [
[
3.161307998695344,
0,
1.935742860860589e-16
],
[
-1.5806539993476716,
5.568407025783453,
-1.4038775529432703
],
[
0,
0,
7.26085212
]
] | [
12,
12,
12,
12,
12,
30
] | [
1,
1,
1
] | 0.004497 | 0 | 0.058271 | 8 | 8 | [
"Mg",
"Zn"
] |
mp-972373 | mp-972373 | Tl | # generated using pymatgen
data_Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54553939
_cell_length_b 3.54553939
_cell_length_c 11.43564600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998852
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | # generated using pymatgen
data_Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54553939
_cell_length_b 3.54553939
_cell_length_c 11.43564600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | [
[
0,
0,
0
],
[
1.7727700026112359,
1.0235090014196442,
8.5767345
],
[
0,
0,
5.717823
],
[
1.2750711595742788e-15,
2.047018002839289,
2.8589115000000005
]
] | [
[
3.5455400052224704,
0,
1.0043697406377464e-15
],
[
-1.7727700026112339,
3.070527004258933,
2.1710167326071796e-16
],
[
0,
0,
11.435646
]
] | [
81,
81,
81,
81
] | [
1,
1,
1
] | 0.026017 | 0 | 0.026017 | 194 | 194 | [
"Tl"
] |
mp-862968 | mp-862968 | PmTlTe2 | # generated using pymatgen
data_PmTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60130394
_cell_length_b 5.60130394
_cell_length_c 5.60130394
_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_PmTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92144000
_cell_length_b 7.92144000
_cell_length_c 7.92144000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.233914337571912,
2.2867227578734997,
5.601303940000001
],
[
0,
0,
0
],
[
4.850871506357867,
3.43008413681025,
8.401955910000002
],
[
1.6169571687859552,
1.1433613789367487,
2.80065197
]
] | [
[
4.850871506357867,
0,
2.8006519700000005
],
[
1.6169571687859559,
4.573445515747001,
2.8006519700000005
],
[
0,
0,
5.60130394
]
] | [
61,
81,
52,
52
] | [
1,
1,
1
] | -1.047005 | 0.1401 | 0 | 225 | 225 | [
"Pm",
"Te",
"Tl"
] |
mp-1187951 | mp-1187951 | ZnCo3 | # generated using pymatgen
data_ZnCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38364010
_cell_length_b 4.38364010
_cell_length_c 4.38364010
_cell_angle_alpha 131.93334966
_cell_angle_beta 131.93334966
_cell_angle_gamma 70.33431423
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57063200
_cell_length_b 3.57063200
_cell_length_c 7.16703400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
2.283700280699328,
0.7989913358245447,
0.7376161710300528
],
[
0.32892207790341355,
2.3969740074736343,
0.7376161707026005
],
[
1.3063111793013706,
1.597982671649089,
2.9294362208663265
]
] | [
[
3.2610893820972846,
0,
-1.4542038788062208
],
[
-0.6484670234945434,
3.195965343298179,
-1.4542038794611254
],
[
0,
0,
4.3836401
]
] | [
30,
27,
27,
27
] | [
1,
1,
1
] | 0.047224 | 0 | 0.076359 | 139 | 139 | [
"Co",
"Zn"
] |
mp-1221525 | mp-1221525 | Mo2N | # generated using pymatgen
data_Mo2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27543346
_cell_length_b 5.27543346
_cell_length_c 5.27543342
_cell_angle_alpha 31.98613342
_cell_angle_beta 31.98613342
_cell_angle_gamma 31.98613625
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | # generated using pymatgen
data_Mo2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90698587
_cell_length_b 2.90698587
_cell_length_c 15.00400222
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0860538705725498,
1.8793826309578718,
5.059033451505834
],
[
0.9908724905006829,
0.6034335841958121,
1.818271320480799
],
[
0,
0,
0
]
] | [
[
2.7944709928297136,
0,
0.8009356759933173
],
[
1.2824553682435196,
2.482816215153684,
0.8009356759933173
],
[
0,
0,
5.27543342
]
] | [
42,
42,
7
] | [
1,
1,
1
] | -0.339186 | 0 | 0.025557 | 166 | 166 | [
"Mo",
"N"
] |
mp-1207124 | mp-1207124 | TaHg3F6 | # generated using pymatgen
data_TaHg3F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30549349
_cell_length_b 5.30549349
_cell_length_c 7.70010100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999370
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaHg3F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30549349
_cell_length_b 5.30549349
_cell_length_c 7.70010100
_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,
3.8500505
],
[
9.87895173250309e-16,
3.0631279974070567,
7.700101000000001
],
[
2.65274699760639,
1.531563998703528,
1.11023868037762e-15
],
[
0,
0,
0
],
[
1.1015478852620588,
4.594691996110584,
5.001862407984001
],
[
-1.101... | [
[
5.305493995212779,
0,
1.5029241300557892e-15
],
[
-2.652746997606389,
4.594691996110584,
3.24867781021281e-16
],
[
0,
0,
7.700101
]
] | [
73,
80,
80,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.485709 | 0 | 0 | 162 | 162 | [
"F",
"Hg",
"Ta"
] |
mp-630528 | mp-630528 | InS | # generated using pymatgen
data_InS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19883400
_cell_length_b 4.08621800
_cell_length_c 5.68130373
_cell_angle_alpha 46.39397088
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | # generated using pymatgen
data_InS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08621800
_cell_length_b 11.19883400
_cell_length_c 5.68130373
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.60602912
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
3.8964109075761955,
0.269961734712676,
1.37992032548
],
[
1.7693784064119362,
2.3268757337120816,
4.219496674520001
],
[
0.021960090095285906,
3.8438662632861362,
9.81891367452
],
[
2.1489925912595447,
1.7869522642867302,
6.97933732548
],
[
3.903... | [
[
4.086218,
0,
2.5020868971591493e-16
],
[
-0.1678470023285184,
4.113827997998812,
2.5210889519651316e-16
],
[
0,
0,
11.198834
]
] | [
49,
49,
49,
49,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.715058 | 0.4393 | 0.027838 | 14 | 14 | [
"In",
"S"
] |
mp-1008500 | mp-1008500 | BaO | # generated using pymatgen
data_BaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84935146
_cell_length_b 3.84935146
_cell_length_c 6.69504200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999077
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | # generated using pymatgen
data_BaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84935146
_cell_length_b 3.84935146
_cell_length_c 6.69504200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | [
[
1.9246759985142012,
1.1112119991426523,
5.021281500000001
],
[
7.958996435877262e-17,
2.222423998285305,
1.6737604999999998
],
[
0,
0,
3.347521
],
[
0,
0,
0
]
] | [
[
3.8493519970284025,
0,
1.0904326734951671e-15
],
[
-1.9246759985142017,
3.3336359974279572,
2.3570479721410955e-16
],
[
0,
0,
6.695042
]
] | [
56,
56,
8,
8
] | [
1,
1,
1
] | -2.797879 | 2.4251 | 0.025766 | 194 | 194 | [
"Ba",
"O"
] |
mp-1218552 | mp-1218552 | Sr4Tl2CO9 | # generated using pymatgen
data_Sr4Tl2CO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12987700
_cell_length_b 5.08327100
_cell_length_c 10.20340800
_cell_angle_alpha 75.57593553
_cell_angle_beta 75.44078077
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr4Tl2CO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08327100
_cell_length_b 5.12987700
_cell_length_c 19.08619600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.300196116516532,
1.925439033134369,
6.290922840908763
],
[
1.7350242209848215,
4.392411045438013,
6.224620719077434
],
[
0.39956058255820004,
3.0286184649149988,
1.3288281565658286
],
[
3.107756612567236,
0.5616464526113544,
1.3583438699304065
],
[... | [
[
4.923039187571425,
0,
-1.2662263688128927
],
[
-0.3316779653286406,
4.954057498049369,
-1.289551111226415
],
[
0,
0,
10.203408249702422
]
] | [
38,
38,
38,
38,
81,
81,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.3833 | 1.3473 | 0 | 44 | 44 | [
"C",
"O",
"Sr",
"Tl"
] |
mp-541840 | mp-541840 | DyC2 | # generated using pymatgen
data_DyC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04872902
_cell_length_b 4.04872902
_cell_length_c 4.04872902
_cell_angle_alpha 126.08811594
_cell_angle_beta 126.08811594
_cell_angle_gamma 79.74336439
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67062000
_cell_length_b 3.67062000
_cell_length_c 6.21465400
_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
],
[
0.9584669393799436,
1.2488460056157797,
1.884678590428729
],
[
1.4671657825596771,
1.9116612705610272,
-1.163771985604352
]
] | [
[
3.2718268102521106,
0,
-1.6639112078247604
],
[
-0.8461940883124899,
3.1605072761768067,
-1.6639112073508626
],
[
0,
0,
4.04872902
]
] | [
66,
6,
6
] | [
1,
1,
1
] | -0.192587 | 0 | 0.054463 | 139 | 139 | [
"Dy",
"C"
] |
mp-1220591 | mp-1220591 | Pr4C2Br5 | # generated using pymatgen
data_Pr4C2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94571900
_cell_length_b 8.31574933
_cell_length_c 9.81915836
_cell_angle_alpha 105.14600181
_cell_angle_beta 78.40926827
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pr4C2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.23784752
_cell_length_b 3.94571900
_cell_length_c 8.31574933
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.46909582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.7640834634778058,
1.6216553032370673,
8.533112045633452
],
[
3.4951282909503445,
6.365273565689632,
7.221777246644168
],
[
0.8937516518421872,
7.097927718109913,
4.357597640550154
],
[
2.502081053823441,
0.8752001701299505,
2.380051424522609
],
[
... | [
[
3.8652570443868357,
0,
-0.7927713464669
],
[
-0.44563207523802073,
8.01450678678001,
-2.1727355885085595
],
[
0,
0,
9.819158158451849
]
] | [
59,
59,
59,
59,
6,
6,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.610416 | 0 | 0 | 12 | 12 | [
"Br",
"C",
"Pr"
] |
mp-626755 | mp-626755 | SrH4O3 | # generated using pymatgen
data_SrH4O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80325900
_cell_length_b 5.78690440
_cell_length_c 7.18975231
_cell_angle_alpha 82.98054303
_cell_angle_beta 89.02859318
_cell_angle_gamma 82.06588739
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrH4O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80325900
_cell_length_b 5.78690440
_cell_length_c 7.18975231
_cell_angle_alpha 82.98054303
_cell_angle_beta 89.02859318
_cell_angle_gamma 82.06588739
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.68166398128351,
3.5311342806649577,
2.437940729656848
],
[
0.43870676134176434,
2.107865081103224,
5.761761828551842
],
[
3.0116358760650477,
0.6527354244893055,
1.376014262958817
],
[
0.8074599195756716,
0.6297902060444018,
1.383589369810909
],
[
... | [
[
3.8027123963410197,
0,
0.06447830484232539
],
[
0.7869146818710343,
5.689367330747288,
0.7071967152218886
],
[
0,
0,
7.18975231
]
] | [
38,
38,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.76668 | 4.472 | 0.036541 | 1 | 1 | [
"H",
"O",
"Sr"
] |
mp-3061 | mp-3061 | TbNiC2 | # generated using pymatgen
data_TbNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76355959
_cell_length_b 3.76355959
_cell_length_c 3.62559600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.16912968
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52105600
_cell_length_b 6.01810400
_cell_length_c 3.62559600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.625596,
0.0003940009607513401,
3.763035124309234
],
[
1.8127979999999997,
2.2108659048457353,
0.8206141926978877
],
[
1.812798,
1.6336002770293223,
2.731682930967507
],
[
1.812798,
0.536144940389741,
1.9072277480437139
]
] | [
[
3.625596,
0,
2.2200372682007236e-16
],
[
-2.2133578690142687e-16,
3.6146877133150466,
-1.0480522518892876
],
[
0,
0,
3.76355959
]
] | [
65,
28,
6,
6
] | [
1,
1,
1
] | -0.331422 | 0 | 0 | 38 | 38 | [
"C",
"Ni",
"Tb"
] |
mp-1648 | mp-1648 | Al12Re | # generated using pymatgen
data_Al12Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52699445
_cell_length_b 6.52699445
_cell_length_c 6.52699445
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Al12Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53672401
_cell_length_b 7.53672401
_cell_length_c 7.53672401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.86857932058215,
3.686494943685741,
0.01641321492727114
],
[
4.835163304076211,
1.00175861632457,
2.192078031285666
],
[
1.5268214498560442,
0.641015092001255,
4.36773632147648
],
[
2.475280369640549,
1.0017639455932226,
0.5233888062334049
],
[
... | [
[
6.153709383009605,
0,
-2.1756648176312887
],
[
-3.076854691504803,
5.329268652011566,
-2.175664816184356
],
[
0,
0,
6.52699445
]
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
75
] | [
1,
1,
1
] | -0.1434 | 0 | 0 | 204 | 204 | [
"Al",
"Re"
] |
mp-1183095 | mp-1183095 | Ac3La | # generated using pymatgen
data_Ac3La
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75921328
_cell_length_b 6.75921328
_cell_length_c 6.75921328
_cell_angle_alpha 131.06490298
_cell_angle_beta 131.06490298
_cell_angle_gamma 71.70998211
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ac3La
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59903200
_cell_length_b 5.59903200
_cell_length_c 10.95671200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5583521676281284,
1.2464421755928412,
1.060611953878182
],
[
0.4826234256150099,
3.739326526778524,
1.0606119536327068
],
[
2.0204877966215693,
2.4928843511856824,
-2.3189946862445554
],
[
0,
0,
0
]
] | [
[
5.096216538634688,
0,
-2.31899468599908
],
[
-1.0552409453915494,
4.985768702371366,
-2.318994686490031
],
[
0,
0,
6.75921328
]
] | [
89,
89,
89,
57
] | [
1,
1,
1
] | 0.038066 | 0 | 0.038066 | 139 | 139 | [
"Ac",
"La"
] |
mp-22752 | mp-22752 | FeSn2 | # generated using pymatgen
data_FeSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38041415
_cell_length_b 5.38041415
_cell_length_c 5.38041415
_cell_angle_alpha 104.20439347
_cell_angle_beta 104.20439347
_cell_angle_gamma 120.61299039
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60989201
_cell_length_b 6.60989201
_cell_length_c 5.33048600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
3.472895622184149,
4.673899460398812,
7.360797090190324
],
[
5.7881593700672065,
4.673899460398812,
8.681052383513848
],
[
5.788159370003501,
3.8458153452010335,
5.99084530847752
],
[
1.1576318740052332,
0.828084115197778,
3.3503347216980903
],
[
... | [
[
4.630527495766114,
0,
2.6405105866470477
],
[
2.31526374824262,
4.673899460398812,
1.3202552935285619
],
[
0,
0,
5.38041415
]
] | [
26,
26,
50,
50,
50,
50
] | [
1,
1,
1
] | 0.012176 | 0 | 0.013997 | 140 | 140 | [
"Fe",
"Sn"
] |
mp-755502 | mp-755502 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86754200
_cell_length_b 5.79934427
_cell_length_c 8.20355659
_cell_angle_alpha 87.01732022
_cell_angle_beta 89.00003356
_cell_angle_gamma 87.08104485
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86754200
_cell_length_b 5.79934427
_cell_length_c 8.20355659
_cell_angle_alpha 87.01732022
_cell_angle_beta 89.00003356
_cell_angle_gamma 87.08104485
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3853724282950135,
1.9966020624570506,
5.783282069062084
],
[
2.771528129066024,
3.787615673910393,
2.8069854963195016
],
[
2.43340034976713,
0,
0.04247373534561794
],
[
4.89960400848256,
0.9615683564937237,
2.896045735578079
],
[
0.145049928913... | [
[
4.86680069953426,
0,
0.08494747069123589
],
[
0.2900998578267771,
5.784217736367443,
0.3017635046903492
],
[
0,
0,
8.20355659
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.726242 | 0.3708 | 0.048334 | 2 | 2 | [
"F",
"Mn",
"O"
] |
mp-26182 | mp-26182 | FeP2O7 | # generated using pymatgen
data_FeP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23609252
_cell_length_b 5.23609252
_cell_length_c 4.60804508
_cell_angle_alpha 81.79712822
_cell_angle_beta 81.79712822
_cell_angle_gamma 100.52040145
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69488999
_cell_length_b 8.05264599
_cell_length_c 4.60804508
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.89579575
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.46227539612008,
0.5601951759533967,
3.894455167447551
],
[
1.2852777829096036,
3.3600100031790348,
2.9320609444339123
],
[
2.4454291384084668,
1.355526306972326,
1.1235550743055795
],
[
1.7922830184122114,
2.7728114829670822,
1.5209142404641502
],
... | [
[
4.560900543184635,
0,
-0.6574691585848783
],
[
-0.8926160472853221,
5.070098433825656,
-0.9560352197734674
],
[
0,
0,
5.23609252
]
] | [
26,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.232074 | 0 | 0.07985 | 5 | 5 | [
"Fe",
"O",
"P"
] |
mp-9610 | mp-9610 | Li2CN2 | # generated using pymatgen
data_Li2CN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10545298
_cell_length_b 5.10545298
_cell_length_c 5.10545298
_cell_angle_alpha 137.28417582
_cell_angle_beta 137.28417582
_cell_angle_gamma 62.00110460
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2CN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71873800
_cell_length_b 3.71873800
_cell_length_c 8.75240401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4686283192598095,
2.5669612926204706,
1.1983890412871798
],
[
2.4651083981933244,
0.8556537642068234,
1.1983890411470866
],
[
0,
0,
0
],
[
0.4148450405314605,
0.48397488211066353,
1.0608529833835174
],
[
2.5188916769216734,
2.93864017471663... | [
[
3.463348437660082,
0,
-1.3543374489229603
],
[
-0.5296117202069482,
3.422615056827294,
-1.354337448642773
],
[
0,
0,
5.10545298
]
] | [
3,
3,
6,
7,
7
] | [
1,
1,
1
] | -0.839318 | 3.7947 | 0 | 139 | 139 | [
"Li",
"C",
"N"
] |
mp-765500 | mp-765500 | V2OF7 | # generated using pymatgen
data_V2OF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97817498
_cell_length_b 5.98458529
_cell_length_c 5.99913678
_cell_angle_alpha 117.35821272
_cell_angle_beta 64.12694002
_cell_angle_gamma 84.21856580
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2OF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87478063
_cell_length_b 8.02159230
_cell_length_c 6.22951864
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.23940406
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.231569147025992,
4.759900771123273,
-2.598477440635785
],
[
2.5409926107418705,
0.06733699955363454,
4.664215955596853
],
[
2.6657228228451384,
3.837657596874037,
-3.8041995799320953
],
[
3.592190483092276,
0.9194912088485573,
0.11021782308774318
],
... | [
[
5.37894101464523,
0,
-2.6087486756039495
],
[
-2.0038523339018774,
4.923015028047573,
-2.750229072426177
],
[
0,
0,
5.99913678
]
] | [
23,
23,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.790283 | 2.4732 | 0.070503 | 8 | 8 | [
"F",
"O",
"V"
] |
mp-12029 | mp-12029 | Li2CuP | # generated using pymatgen
data_Li2CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02714486
_cell_length_b 4.02714486
_cell_length_c 7.71611000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001410
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02714486
_cell_length_b 4.02714486
_cell_length_c 7.71611000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.680652818283766e-16,
2.325073334160902,
0.6501594286000005
],
[
2.0135720008645586,
1.1625366670804511,
4.5082144286000005
],
[
-3.680652818283766e-16,
2.325073334160902,
3.2078955714000013
],
[
2.0135720008645586,
1.1625366670804511,
7.0659505714
]... | [
[
4.027144001729117,
0,
1.1407970494113027e-15
],
[
-2.01357200086456,
3.4876100012413533,
2.465915031250858e-16
],
[
0,
0,
7.71611
]
] | [
3,
3,
3,
3,
29,
29,
15,
15
] | [
1,
1,
1
] | -0.564286 | 0 | 0 | 194 | 194 | [
"Li",
"Cu",
"P"
] |
mp-1039350 | mp-1039350 | CaMg | # generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46240035
_cell_length_b 6.46240035
_cell_length_c 5.99370940
_cell_angle_alpha 72.20734428
_cell_angle_beta 72.20734428
_cell_angle_gamma 32.01060796
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.42378599
_cell_length_b 3.56370800
_cell_length_c 5.99370940
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.53573914
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.0746336107940829,
4.646611987617906,
-0.2601874252708378
],
[
2.9748360302015717,
1.0361770157109749,
3.9084623091389616
],
[
0.8610250386180952,
3.7197093216519437,
3.001702389957617
],
[
2.0391773807893934,
1.963079681676939,
0.6465724939105076
]
... | [
[
3.425565047064614,
0,
-0.9826081648884769
],
[
-0.5253626276571255,
5.682789003328882,
-1.8315173012433983
],
[
0,
0,
6.46240035
]
] | [
20,
20,
12,
12
] | [
1,
1,
1
] | -0.054232 | 0 | 0.025329 | 12 | 12 | [
"Ca",
"Mg"
] |
mp-1222504 | mp-1222504 | Mn12Ge4N3 | # generated using pymatgen
data_Mn12Ge4N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22940800
_cell_length_b 5.22940800
_cell_length_c 7.66043200
_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_Mn12Ge4N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22940800
_cell_length_b 5.22940800
_cell_length_c 7.66043200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.625524870944,
0.988818299904,
3.830216
],
[
3.9121619600639996,
3.852572855904,
4.754528819301612e-16
],
[
3.603883129056,
4.240589700096,
3.8302160000000005
],
[
1.3172460399360002,
1.376835144096,
1.6496489493339502e-16
],
[
0.988818299903999... | [
[
5.229408,
0,
3.2020888843177813e-16
],
[
-3.2020888843177813e-16,
5.229408,
3.2020888843177813e-16
],
[
0,
0,
7.660432
]
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
7,
7,
7
] | [
1,
1,
1
] | -0.263116 | 0 | 0 | 83 | 83 | [
"Ge",
"Mn",
"N"
] |
mp-1104010 | mp-1104010 | Cs2Te5 | # generated using pymatgen
data_Cs2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91805483
_cell_length_b 7.91805483
_cell_length_c 10.35716100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.31667067
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71516001
_cell_length_b 12.50592001
_cell_length_c 10.35716100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.673599958385254,
3.297283062004377,
7.76787075
],
[
2.2864707889451608,
4.374867263875511,
2.5892902500000003
],
[
0.09872077297168178,
6.074409676214749,
7.76787075
],
[
5.861349974358733,
1.597740649665138,
2.5892902500000003
],
[
2.398608874... | [
[
7.91805483,
0,
4.84841025151637e-16
],
[
-1.9579840826695842,
7.672150325879888,
4.84841025151637e-16
],
[
0,
0,
10.357161
]
] | [
55,
55,
55,
55,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.860734 | 0.3998 | 0 | 63 | 63 | [
"Cs",
"Te"
] |
mp-3686 | mp-3686 | YbBRh3 | # generated using pymatgen
data_YbBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17670300
_cell_length_b 4.17670300
_cell_length_c 4.17670300
_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_YbBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17670300
_cell_length_b 4.17670300
_cell_length_c 4.17670300
_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
],
[
2.0883515,
2.0883515,
2.0883515000000004
],
[
-1.2787464899847868e-16,
2.0883515,
2.0883515
],
[
2.0883515,
2.0883515,
2.5574929799695737e-16
],
[
2.0883515,
0,
2.0883515
]
] | [
[
4.176703,
0,
2.5574929799695737e-16
],
[
-2.5574929799695737e-16,
4.176703,
2.5574929799695737e-16
],
[
0,
0,
4.176703
]
] | [
70,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.610625 | 0 | 0 | 221 | 221 | [
"Yb",
"B",
"Rh"
] |
mp-23759 | mp-23759 | SrH2 | # generated using pymatgen
data_SrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11217834
_cell_length_b 4.11217834
_cell_length_c 5.74676400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000539
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11217834
_cell_length_b 4.11217834
_cell_length_c 5.74676400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.0560890024907796,
1.1870836680145362,
4.310073000000001
],
[
-6.702852349079954e-16,
2.374167336029073,
1.4366910000000006
],
[
-6.702852349079954e-16,
2.374167336029073,
4.310073
],
[
2.0560890024907796,
1.1870836680145362,
1.4366910000000008
],
[... | [
[
4.112178004981559,
0,
1.1648852220637747e-15
],
[
-2.0560890024907805,
3.561251004043609,
2.5179830208020375e-16
],
[
0,
0,
5.746764
]
] | [
38,
38,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.608798 | 1.5349 | 0.043832 | 194 | 194 | [
"H",
"Sr"
] |
mp-1185481 | mp-1185481 | LiSmIn2 | # generated using pymatgen
data_LiSmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20477119
_cell_length_b 5.20477119
_cell_length_c 5.20477119
_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_LiSmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36065801
_cell_length_b 7.36065801
_cell_length_c 7.36065801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0049760476169087,
2.124838940573065,
5.20477119
],
[
0,
0,
0
],
[
1.502488023808454,
1.0624194702865326,
2.602385595
],
[
4.507464071425363,
3.1872584108595987,
7.807156784999999
]
] | [
[
4.507464071425363,
0,
2.6023855949999994
],
[
1.5024880238084535,
4.249677881146132,
2.6023855949999994
],
[
0,
0,
5.20477119
]
] | [
3,
62,
49,
49
] | [
1,
1,
1
] | -0.387992 | 0 | 0.029046 | 225 | 225 | [
"In",
"Li",
"Sm"
] |
mp-1217797 | mp-1217797 | Tb4FeSn8 | # generated using pymatgen
data_Tb4FeSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43016000
_cell_length_b 4.46804200
_cell_length_c 16.71724100
_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_Tb4FeSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43016000
_cell_length_b 4.46804200
_cell_length_c 16.71724100
_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,
1.605105894615
],
[
-1.3679433334389846e-16,
2.234021,
10.083789619477
],
[
2.21508,
2.234021,
6.597041229625001
],
[
2.21508,
0,
15.051852734339002
],
[
0,
0,
5.121393649314001
],
[
0,
0,
7.614870447910001
],
[
... | [
[
4.43016,
0,
2.712690631855319e-16
],
[
-2.735886666877969e-16,
4.468042,
2.735886666877969e-16
],
[
0,
0,
16.717241
]
] | [
65,
65,
65,
65,
26,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.502772 | 0 | 0.055419 | 25 | 25 | [
"Fe",
"Sn",
"Tb"
] |
mp-546007 | mp-546007 | La2MoO6 | # generated using pymatgen
data_La2MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70705926
_cell_length_b 8.70705926
_cell_length_c 8.70705926
_cell_angle_alpha 151.29254383
_cell_angle_beta 151.29254383
_cell_angle_gamma 41.04733443
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31709200
_cell_length_b 4.31709200
_cell_length_c 16.30879999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.659420710872843,
2.839661254873595,
1.685537002554496
],
[
1.249037817187982,
1.3336905593160167,
4.8810425885706
],
[
0,
0,
0
],
[
1.1730808341536478,
1.2525856401590552,
0.5287276996076342
],
[
2.881687142698287,
0.6912364343360391,
6... | [
[
4.182328300988422,
0,
-1.0702398345015578
],
[
-0.2738697729275972,
4.173351814189611,
-1.0702398343733452
],
[
0,
0,
8.70705926
]
] | [
57,
57,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.117577 | 3.6515 | 0.06017 | 121 | 121 | [
"La",
"Mo",
"O"
] |
mp-1106118 | mp-1106118 | TmGa2Ni3 | # generated using pymatgen
data_TmGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88329000
_cell_length_b 8.88329017
_cell_length_c 3.88581400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999938
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TmGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88329008
_cell_length_b 8.88329008
_cell_length_c 3.88581400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.9429070000000008,
2.5643849524158298,
4.441645028917351
],
[
1.942907000000002,
5.1287699048316595,
-1.1216529696772857e-7
],
[
1.9429070000000008,
2.4385454540308813,
7.475395224206478
],
[
1.942907000000002,
5.25460940321661,... | [
[
3.885814,
0,
2.3793748385909866e-16
],
[
2.945377188245556e-15,
7.693154857247489,
-4.441645253247945
],
[
0,
0,
8.88329017
]
] | [
69,
69,
69,
31,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.553367 | 0 | 0 | 191 | 191 | [
"Ga",
"Ni",
"Tm"
] |
mp-1186952 | mp-1186952 | Sc2ZnHg | # generated using pymatgen
data_Sc2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88830555
_cell_length_b 4.88830555
_cell_length_c 4.88830555
_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_Sc2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91310801
_cell_length_b 6.91310801
_cell_length_c 6.91310801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.233396787760461,
2.9934635760787707,
7.332458325
],
[
1.411132262586821,
0.997821192026258,
2.4441527750000014
],
[
0,
0,
0
],
[
2.8222645251736407,
1.9956423840525146,
4.88830555
]
] | [
[
4.233396787760462,
0,
2.4441527750000005
],
[
1.4111322625868197,
3.9912847681050265,
2.444152775
],
[
0,
0,
4.888305549999999
]
] | [
21,
21,
30,
80
] | [
1,
1,
1
] | -0.390417 | 0 | 0.015128 | 225 | 225 | [
"Hg",
"Sc",
"Zn"
] |
mp-21385 | mp-21385 | In3Ni2 | # generated using pymatgen
data_In3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44692473
_cell_length_b 4.44692473
_cell_length_c 5.32017700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001092
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44692473
_cell_length_b 4.44692473
_cell_length_c 5.32017700
_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
],
[
7.484184382605585e-16,
2.5674333311880226,
3.433493270844001
],
[
2.2234619980047596,
1.2837166655940113,
1.8866837291560012
],
[
7.484184382605585e-16,
2.5674333311880226,
0.7438671481400009
],
[
2.2234619980047596,
1.2837166655... | [
[
4.446923996009518,
0,
1.2597110437138058e-15
],
[
-2.2234619980047583,
3.851149996782034,
2.722956068321854e-16
],
[
0,
0,
5.320177
]
] | [
49,
49,
49,
28,
28
] | [
1,
1,
1
] | -0.150692 | 0 | 0.007591 | 164 | 164 | [
"In",
"Ni"
] |
mp-571370 | mp-571370 | Fe2NiP | # generated using pymatgen
data_Fe2NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70019570
_cell_length_b 6.70019570
_cell_length_c 6.70019570
_cell_angle_alpha 96.14187138
_cell_angle_beta 96.14187138
_cell_angle_gamma 141.81498496
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe2NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95427600
_cell_length_b 8.95427600
_cell_length_c 4.38319200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.338699556814541,
0.18112258728965747,
5.919071592995574
],
[
4.898734505045411,
2.4878237781532633,
6.18697041668741
],
[
3.1288112799738568,
1.1760368231553169,
1.2746489545162316
],
[
5.318339638811653,
5.155592460549416,
8.349391291949257
],
[
... | [
[
4.142080034696603,
0,
1.433717236693968
],
[
2.0710400173752945,
6.331629283704733,
0.7168586183563282
],
[
0,
0,
6.7001957
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.383508 | 0 | 0 | 82 | 82 | [
"Fe",
"Ni",
"P"
] |
mp-772177 | mp-772177 | Li2Fe3CuO8 | # generated using pymatgen
data_Li2Fe3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92867891
_cell_length_b 5.92867891
_cell_length_c 5.92867922
_cell_angle_alpha 60.34379183
_cell_angle_beta 60.34379183
_cell_angle_gamma 60.34379142
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Fe3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95946010
_cell_length_b 5.95946010
_cell_length_c 14.48439224
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.9884456500577175,
4.245534719621029,
10.300798693741026
],
[
0.8690347799316984,
0.6161060058585796,
1.494837366662865
],
[
0.8526997467523958,
2.430820362739804,
4.431078820100972
],
[
2.5760404682423124,
1.1674334001941253e-16,
4.431078820100972
],... | [
[
5.152080936484625,
0,
2.933478420201945
],
[
1.7053994935047916,
4.861640725479608,
2.933478420201945
],
[
0,
0,
5.92867922
]
] | [
3,
3,
26,
26,
26,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.533868 | 0 | 0.049116 | 166 | 166 | [
"Cu",
"Fe",
"Li",
"O"
] |
mp-1025346 | mp-1025346 | GaAsPd5 | # generated using pymatgen
data_GaAsPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99157900
_cell_length_b 3.99157900
_cell_length_c 6.98049800
_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_GaAsPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99157900
_cell_length_b 3.99157900
_cell_length_c 6.98049800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9957894999999999,
1.9957895,
2.4441372229468966e-16
],
[
0,
0,
3.490249
],
[
-1.2220686114734483e-16,
1.9957895,
1.9524662320939998
],
[
-1.2220686114734483e-16,
1.9957895,
5.028031767906
],
[
1.9957895,
0,
1.9524662320939998
],
[
... | [
[
3.991579,
0,
2.4441372229468966e-16
],
[
-2.4441372229468966e-16,
3.991579,
2.4441372229468966e-16
],
[
0,
0,
6.980498
]
] | [
31,
33,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.494829 | 0 | 0 | 123 | 123 | [
"Ga",
"As",
"Pd"
] |
mp-999123 | mp-999123 | TbH3 | # generated using pymatgen
data_TbH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67746579
_cell_length_b 3.67746579
_cell_length_c 3.67746579
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20072200
_cell_length_b 5.20072200
_cell_length_c 5.20072200
_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
],
[
2.1231858637921395,
1.5013191220068394,
3.677465789999999
],
[
1.06159293189607,
0.7506595610034204,
1.8387328950000004
],
[
3.1847787956882088,
2.2519786830102593,
5.516198684999999
]
] | [
[
3.1847787956882097,
0,
1.8387328949999995
],
[
1.061592931896069,
3.0026382440136787,
1.8387328949999993
],
[
0,
0,
3.6774657899999994
]
] | [
65,
1,
1,
1
] | [
1,
1,
1
] | -0.667176 | 0 | 0.061389 | 225 | 225 | [
"H",
"Tb"
] |
mp-1188416 | mp-1188416 | Tb3In5 | # generated using pymatgen
data_Tb3In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44220441
_cell_length_b 6.44220441
_cell_length_c 10.38540100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.15278010
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb3In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09506399
_cell_length_b 10.02386799
_cell_length_c 10.38540100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2037710578288014,
3.967130857486949,
7.78905075
],
[
1.882225668467874,
2.330701974439246,
2.5963502500000004
],
[
4.85991439459969,
1.2778239837649932,
5.1927005
],
[
4.85991439459969,
1.2778239837649932,
3.9447125050797327e-16
],
[
0.22608233... | [
[
6.442204410000001,
0,
3.944712505079732e-16
],
[
-1.356207683703327,
6.297832831926195,
3.9447125050797318e-16
],
[
0,
0,
10.385401
]
] | [
65,
65,
65,
65,
65,
65,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.465509 | 0 | 0 | 63 | 63 | [
"In",
"Tb"
] |
mp-557997 | mp-557997 | CaSeO3 | # generated using pymatgen
data_CaSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85965800
_cell_length_b 6.53335900
_cell_length_c 8.27824433
_cell_angle_alpha 53.04137746
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53335900
_cell_length_b 6.85965800
_cell_length_c 8.27824433
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.95862254
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5913549132019031,
0.8170256500871137,
0.8633702751960001
],
[
4.079952914553594,
4.124473651864715,
2.5664587248040003
],
[
0.8972430881497897,
2.490422351690488,
4.293199275196
],
[
3.3858410895014814,
5.797870353468089,
5.9962877248040005
],
[
... | [
[
6.533358999999999,
0,
4.000528593515276e-16
],
[
-1.5561629972966164,
6.614896003555203,
4.1610288914967304e-16
],
[
0,
0,
6.859658
]
] | [
20,
20,
20,
20,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.306927 | 4.2634 | 0 | 14 | 14 | [
"Ca",
"O",
"Se"
] |
mp-1213157 | mp-1213157 | CsSc(WO4)2 | # generated using pymatgen
data_CsSc(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92725440
_cell_length_b 5.92725440
_cell_length_c 8.10579700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000446
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsSc(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92725440
_cell_length_b 5.92725440
_cell_length_c 8.10579700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
0,
0,
4.0528985
],
[
2.9636270002133647,
1.7110510001466506,
5.887613227762001
],
[
5.948110892559374e-16,
3.4221020002933025,
2.2181837722380005
],
[
2.963627000213365,
3.4472920931174604,
5.322015030493001
],
[
9.80... | [
[
5.9272540004267285,
0,
1.6790544047828612e-15
],
[
-2.9636270002133642,
5.133153000439953,
3.6293965643460326e-16
],
[
0,
0,
8.105797
]
] | [
55,
21,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.598138 | 4.1849 | 0 | 164 | 164 | [
"Cs",
"O",
"Sc",
"W"
] |
mp-1183909 | mp-1183909 | Eu2AgRh | # generated using pymatgen
data_Eu2AgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17893633
_cell_length_b 5.17893633
_cell_length_c 5.17893633
_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_Eu2AgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32412200
_cell_length_b 7.32412200
_cell_length_c 7.32412200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.48509042636215,
3.171437854715539,
7.768404495000001
],
[
1.4950301421207164,
1.057145951571846,
2.589468165
],
[
2.9900602842414337,
2.114291903143692,
5.178936330000001
],
[
0,
0,
0
]
] | [
[
4.48509042636215,
0,
2.589468165000001
],
[
1.4950301421207164,
4.228583806287386,
2.5894681650000004
],
[
0,
0,
5.17893633
]
] | [
63,
63,
47,
45
] | [
1,
1,
1
] | -0.309742 | 0 | 0.037134 | 225 | 225 | [
"Ag",
"Eu",
"Rh"
] |
mp-13445 | mp-13445 | Rb2As2Pt | # generated using pymatgen
data_Rb2As2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12346185
_cell_length_b 8.12346185
_cell_length_c 6.41497900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.47667456
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2As2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80493600
_cell_length_b 14.75314800
_cell_length_c 6.41497900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6037447500000024,
4.907525492818805,
2.516087133538911
],
[
1.6037447500000015,
2.58014439155758,
5.593770766703105
],
[
4.811234250000001,
1.2717506420389364,
2.7571641289729545
],
[
4.811234250000002,
3.5991317433001613,
-0.32051950419123854
],
[... | [
[
6.414979,
0,
3.9280417494737443e-16
],
[
2.3657783191942652e-15,
6.179276134857742,
-2.8502105874881343
],
[
0,
0,
8.12346185
]
] | [
37,
37,
37,
37,
33,
33,
33,
33,
78,
78
] | [
1,
1,
1
] | -0.487255 | 0.8102 | 0 | 63 | 63 | [
"As",
"Pt",
"Rb"
] |
mp-1104129 | mp-1104129 | Sn(Mo3Se4)2 | # generated using pymatgen
data_Sn(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86148826
_cell_length_b 6.86148826
_cell_length_c 6.86148828
_cell_angle_alpha 89.51263082
_cell_angle_beta 89.51263082
_cell_angle_gamma 89.51263416
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sn(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66225186
_cell_length_b 9.66225186
_cell_length_c 11.98510996
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
2.909685707334884,
1.6340696904043261,
3.8749776207947626
],
[
1.666484330280991,
3.8361680989331015,
2.942541470859069
],
[
3.860729446737485,
2.89579999000656,
1.6914538046032392
],
[
4.009424027389799,
5.2269262889225585,
... | [
[
6.861240028684091,
0,
0.058364466081324284
],
[
0.05786970604059195,
6.860995979326883,
0.058364466081324284
],
[
0,
0,
6.86148828
]
] | [
50,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.7361 | 0 | 0.054078 | 148 | 148 | [
"Mo",
"Se",
"Sn"
] |
mp-769364 | mp-769364 | Dy(BiO2)3 | # generated using pymatgen
data_Dy(BiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00729643
_cell_length_b 7.00729643
_cell_length_c 7.00729630
_cell_angle_alpha 92.75440379
_cell_angle_beta 92.75440379
_cell_angle_gamma 92.75441124
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy(BiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14512764
_cell_length_b 10.14512764
_cell_length_c 11.53902017
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
3.3229375332473547,
3.495138542258433,
3.1669132172762358
],
[
6.364437603871108,
3.1220045417640074,
4.787276021098776
],
[
4.916141693458536,
6.513924652592464,
2.5634592996426244
],
[
3.784676872205061,
1.751574699898646,
... | [
[
6.999200871740593,
0,
-0.3367349327237643
],
[
-0.3533258052458828,
6.990277084516866,
-0.3367349327237643
],
[
0,
0,
7.0072963
]
] | [
66,
66,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.189051 | 2.0953 | 0.044665 | 148 | 148 | [
"Bi",
"Dy",
"O"
] |
mp-1102075 | mp-1102075 | TbH2ClO2 | # generated using pymatgen
data_TbH2ClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71560700
_cell_length_b 6.18210600
_cell_length_c 6.73061132
_cell_angle_alpha 69.97060653
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbH2ClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18210600
_cell_length_b 3.71560700
_cell_length_c 6.73061132
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.02939347
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.78670525,
1.7288147248905534,
0.18762181968477606
],
[
0.9289017499999997,
4.0793791830437485,
4.425604763648108
],
[
0.9289017500000004,
0.6830726445426133,
4.9733470585681046
],
[
2.7867052499999994,
5.125121263391688,
-0.3601204752352199
],
[
... | [
[
3.715607,
0,
2.2751531097197495e-16
],
[
-3.556493039089449e-16,
5.808193907934301,
-2.117384736667116
],
[
0,
0,
6.73061132
]
] | [
65,
65,
1,
1,
1,
1,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.425311 | 4.962 | 0 | 11 | 11 | [
"Cl",
"H",
"O",
"Tb"
] |
mp-12387 | mp-12387 | YbAsO4 | # generated using pymatgen
data_YbAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03281977
_cell_length_b 6.03281977
_cell_length_c 6.03281977
_cell_angle_alpha 106.46926127
_cell_angle_beta 106.46926127
_cell_angle_gamma 115.65798388
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_YbAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22176200
_cell_length_b 7.22176200
_cell_length_c 6.42432600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2778637011132423,
2.3999782681553086,
-1.7103098627639106
],
[
-0.9758569746892809,
3.599967402232963,
1.3061000222933645
],
[
3.5315843769157644,
1.1999891340776545,
1.3061000221788137
],
[
0,
0,
0
],
[
-0.16431448456728975,
1.695373448364... | [
[
5.785305052718287,
0,
-1.7103098628784614
],
[
-3.229577650491803,
4.799956536310618,
-1.7103098626493605
],
[
0,
0,
6.03281977
]
] | [
70,
70,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.279985 | 0 | 0 | 141 | 141 | [
"As",
"O",
"Yb"
] |
mp-1102691 | mp-1102691 | LuAlPt | # generated using pymatgen
data_LuAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38979200
_cell_length_b 6.77984800
_cell_length_c 7.68752700
_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_LuAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38979200
_cell_length_b 6.77984800
_cell_length_c 7.68752700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.097448,
0.211917708936,
5.227810486026001
],
[
1.0974479999999998,
3.601841708936,
6.303480013974
],
[
3.2923439999999995,
6.567930291064,
2.459716513974001
],
[
3.292344,
3.1780062910640003,
1.3840469860260005
],
[
1.097448,
0.992583306896... | [
[
4.389792,
0,
2.687972360861329e-16
],
[
-4.1514595759527925e-16,
6.779848,
4.1514595759527925e-16
],
[
0,
0,
7.687527
]
] | [
71,
71,
71,
71,
13,
13,
13,
13,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.182804 | 0 | 0 | 62 | 62 | [
"Al",
"Lu",
"Pt"
] |
mp-1020019 | mp-1020019 | Li2PNO2 | # generated using pymatgen
data_Li2PNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33040158
_cell_length_b 5.33040158
_cell_length_c 4.74896900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.37199437
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2PNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46102601
_cell_length_b 9.15586801
_cell_length_c 4.74896900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3670951042359993,
4.661007229914884,
-0.7841482236666021
],
[
2.367095104236,
1.5249264652755712,
4.4737541404843055
],
[
4.741579604236,
0.029111567374776926,
3.5815739507661677
],
[
4.741579604236,
3.16519233201409,
-1.676328413384739
],
[
2.... | [
[
4.748969,
0,
2.907904842550003e-16
],
[
-2.8718694863608084e-16,
4.690118797289661,
-2.5329758529004356
],
[
0,
0,
5.33040158
]
] | [
3,
3,
3,
3,
15,
15,
7,
7,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.173641 | 5.5966 | 0 | 36 | 36 | [
"Li",
"P",
"N",
"O"
] |
mp-1190137 | mp-1190137 | Tb5CuBi3 | # generated using pymatgen
data_Tb5CuBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34038638
_cell_length_b 9.34038638
_cell_length_c 6.41715400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000272
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb5CuBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34038638
_cell_length_b 9.34038638
_cell_length_c 6.41715400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.208577000000001,
2.69633722151143,
4.670193318003098
],
[
3.2085770000000022,
5.39267444302286,
2.560061978455229e-7
],
[
6.417154000000002,
5.39267444302286,
2.560061978455229e-7
],
[
6.417154000000001,
2.69633722151143,
4.670193318003098
],
[
... | [
[
6.417154,
0,
3.929373552867817e-16
],
[
3.096933686409096e-15,
8.089011664534288,
-4.670192805990703
],
[
0,
0,
9.34038638
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
29,
29,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.648481 | 0 | 0.011262 | 193 | 193 | [
"Bi",
"Cu",
"Tb"
] |
mp-1219068 | mp-1219068 | SmFeCo | # generated using pymatgen
data_SmFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19518442
_cell_length_b 5.19518442
_cell_length_c 5.19518442
_cell_angle_alpha 120.34166579
_cell_angle_beta 117.32457090
_cell_angle_gamma 92.05243307
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16833200
_cell_length_b 5.40383800
_cell_length_c 7.21433600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.525478665757598,
1.62484688540389,
7.692941339263521
],
[
1.5695654552796812,
2.7002123013654797,
2.457800833016157
],
[
4.4835918390931875,
8.589977678200327e-18,
5.168401394389363
],
[
2.2417959195465933,
1.633821940952703e-16,
3.8829968022245716
]... | [
[
4.4835918390931875,
0,
2.5708091843295837
],
[
1.6114522819440913,
4.325059186769369,
2.384748567830535
],
[
0,
0,
5.19518442011956
]
] | [
62,
62,
26,
26,
27,
27
] | [
1,
1,
1
] | -0.052093 | 0 | 0.029704 | 74 | 74 | [
"Co",
"Fe",
"Sm"
] |
mp-634117 | mp-634117 | BH3 | # generated using pymatgen
data_BH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61943200
_cell_length_b 4.31050900
_cell_length_c 6.24123616
_cell_angle_alpha 63.83800639
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BH3... | # generated using pymatgen
data_BH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31050900
_cell_length_b 6.61943200
_cell_length_c 6.24123616
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.16199361
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BH... | [
[
1.5856728285141093,
2.0033313317848336,
3.590704268968
],
[
-0.2097593279071686,
0.7975826690496165,
0.28098826896800005
],
[
1.1661541726997713,
3.5984966698840664,
3.028727731032001
],
[
2.9615863291210487,
4.804245332619283,
6.338443731032001
],
[... | [
[
4.310509,
0,
2.6394255247729287e-16
],
[
-1.5586819987861198,
5.601828001668899,
3.5604363517787083e-16
],
[
0,
0,
6.619432
]
] | [
5,
5,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.164258 | 5.2841 | 0 | 14 | 14 | [
"B",
"H"
] |
mp-4405 | mp-4405 | Rb3AuO | # generated using pymatgen
data_Rb3AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61751600
_cell_length_b 5.61751600
_cell_length_c 5.61751600
_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_Rb3AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61751600
_cell_length_b 5.61751600
_cell_length_c 5.61751600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.7198682471397608e-16,
2.808758,
2.808758
],
[
2.808758,
2.808758,
3.4397364942795217e-16
],
[
2.808758,
0,
2.808758
],
[
0,
0,
0
],
[
2.808758,
2.808758,
2.8087580000000005
]
] | [
[
5.617516,
0,
3.4397364942795217e-16
],
[
-3.4397364942795217e-16,
5.617516,
3.4397364942795217e-16
],
[
0,
0,
5.617516
]
] | [
37,
37,
37,
79,
8
] | [
1,
1,
1
] | -0.816015 | 0.3843 | 0 | 221 | 221 | [
"Rb",
"Au",
"O"
] |
mp-1275750 | mp-1275750 | Mn4(CuO4)3 | # generated using pymatgen
data_Mn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28967501
_cell_length_b 6.29008442
_cell_length_c 6.30594239
_cell_angle_alpha 70.45674648
_cell_angle_beta 109.51133533
_cell_angle_gamma 70.59392090
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26770816
_cell_length_b 7.26770816
_cell_length_c 7.26770816
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.454206970348547,
2.571886218486119,
-3.135212392029536
],
[
2.966183046416896,
0.000020574883999488627,
-1.0449053550811704
],
[
2.976104175289176,
5.14371585604124,
-1.0355382793784804
],
[
1.488059438449821,
2.5718244938341215,
1.054716269525802
],... | [
[
5.932342283929121,
0,
-2.0898150056225364
],
[
-2.9562292001845782,
5.143720999762239,
-2.0908157847926807
],
[
0,
0,
6.29008442
]
] | [
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.412599 | 0 | 0.04687 | 204 | 204 | [
"Cu",
"Mn",
"O"
] |
mp-1208257 | mp-1208257 | Ti4CrBi2 | # generated using pymatgen
data_Ti4CrBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89047335
_cell_length_b 7.89047335
_cell_length_c 7.89047335
_cell_angle_alpha 95.95934978
_cell_angle_beta 95.95934978
_cell_angle_gamma 142.40607325
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti4CrBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.56367399
_cell_length_b 10.56367399
_cell_length_c 5.08486600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.08395431571519,
2.0347463777222994,
8.734807531031258
],
[
2.136552897667942,
5.434899137810992,
1.6132999555421361
],
[
3.0624650128004287,
6.630811793784419,
6.783459644443963
],
[
3.062460199925738,
0.8388337217488727,
6.783458006292407
],
[
... | [
[
4.813671476273806,
0,
1.6384227579487676
],
[
2.4068357371093256,
7.469645515533293,
0.8192113786246276
],
[
0,
0,
7.89047335
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
24,
24,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.214698 | 0 | 0 | 140 | 140 | [
"Bi",
"Cr",
"Ti"
] |
mp-10214 | mp-10214 | Y2GeRh3 | # generated using pymatgen
data_Y2GeRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13908734
_cell_length_b 5.13908734
_cell_length_c 5.13908744
_cell_angle_alpha 66.28515823
_cell_angle_beta 66.28515823
_cell_angle_gamma 66.28515223
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2GeRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61932825
_cell_length_b 5.61932825
_cell_length_c 11.95664746
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.244663707865782,
1.6710461449414271,
3.437719849664497
],
[
3.8100328453379753,
2.836389556258168,
5.835094804800594
],
[
0,
0,
0
],
[
0,
0,
2.56954372
],
[
0.6747808749507619,
2.2537178505997972,
6.172519243616272
],
[
2.352567... | [
[
4.705134803302233,
0,
2.0668636072325453
],
[
1.3495617499015238,
4.5074357011995945,
2.0668636072325453
],
[
0,
0,
5.13908744
]
] | [
39,
39,
32,
45,
45,
45
] | [
1,
1,
1
] | -0.876772 | 0 | 0 | 166 | 166 | [
"Y",
"Ge",
"Rh"
] |
mp-865041 | mp-865041 | HfScRh2 | # generated using pymatgen
data_HfScRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60466097
_cell_length_b 4.60466097
_cell_length_c 4.60466097
_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_HfScRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51197399
_cell_length_b 6.51197399
_cell_length_c 6.51197399
_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
],
[
2.658502250556465,
1.8798449691681725,
4.604660970000001
],
[
1.329251125278233,
0.9399224845840858,
2.3023304850000015
],
[
3.987753375834696,
2.8197674537522595,
6.906991455000001
]
] | [
[
3.987753375834695,
0,
2.3023304850000006
],
[
1.3292511252782317,
3.7596899383363467,
2.3023304850000006
],
[
0,
0,
4.60466097
]
] | [
72,
21,
45,
45
] | [
1,
1,
1
] | -0.956984 | 0 | 0 | 225 | 225 | [
"Hf",
"Sc",
"Rh"
] |
mp-862666 | mp-862666 | DyGaRh2 | # generated using pymatgen
data_DyGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57410972
_cell_length_b 4.57410972
_cell_length_c 4.57410972
_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_DyGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46876800
_cell_length_b 6.46876800
_cell_length_c 6.46876800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.640863478144883,
1.8673724735841393,
4.574109720000001
],
[
0,
0,
0
],
[
3.961295217217325,
2.801058710376209,
6.8611645800000005
],
[
1.3204317390724418,
0.9336862367920704,
2.2870548599999996
]
] | [
[
3.9612952172173252,
0,
2.2870548600000005
],
[
1.320431739072441,
3.7347449471682785,
2.2870548600000005
],
[
0,
0,
4.57410972
]
] | [
66,
31,
45,
45
] | [
1,
1,
1
] | -0.817678 | 0 | 0 | 225 | 225 | [
"Dy",
"Ga",
"Rh"
] |
mp-865164 | mp-865164 | HfCdCu2 | # generated using pymatgen
data_HfCdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49716519
_cell_length_b 4.49716519
_cell_length_c 4.49716519
_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_HfCdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35995200
_cell_length_b 6.35995200
_cell_length_c 6.35995200
_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
],
[
2.596439533036715,
1.835960000751094,
4.49716519
],
[
1.2982197665183572,
0.9179800003755474,
2.248582595
],
[
3.8946592995550717,
2.753940001126641,
6.745747784999999
]
] | [
[
3.8946592995550717,
0,
2.2485825949999994
],
[
1.2982197665183566,
3.671920001502188,
2.2485825949999994
],
[
0,
0,
4.49716519
]
] | [
72,
48,
29,
29
] | [
1,
1,
1
] | -0.098748 | 0 | 0.030024 | 225 | 225 | [
"Cd",
"Cu",
"Hf"
] |
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