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-1205839 | mp-1205839 | Dy4Mg3Co2 | # generated using pymatgen
data_Dy4Mg3Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69913900
_cell_length_b 7.44197300
_cell_length_c 8.13911767
_cell_angle_alpha 70.22835972
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy4Mg3Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44197300
_cell_length_b 3.69913900
_cell_length_c 8.13911767
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.77164028
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8495695,
0.6872085193158165,
1.591429637539615
],
[
1.8495694999999996,
6.316047662120655,
4.03027567253585
],
[
1.8495694999999999,
4.221275692666466,
1.0851794486211177
],
[
1.8495694999999994,
2.781980488770005,
4.536525861454348
],
[
3.6991... | [
[
3.699139,
0,
2.2650693679755705e-16
],
[
-4.2882576331025455e-16,
7.003256181436472,
-2.5174123599245344
],
[
0,
0,
8.13911767
]
] | [
66,
66,
66,
66,
12,
12,
12,
27,
27
] | [
1,
1,
1
] | -0.163598 | 0 | 0 | 10 | 10 | [
"Co",
"Dy",
"Mg"
] |
mp-1101919 | mp-1101919 | LuSiPt | # generated using pymatgen
data_LuSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24441600
_cell_length_b 6.86686400
_cell_length_c 7.41330900
_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_LuSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24441600
_cell_length_b 6.86686400
_cell_length_c 7.41330900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0611039999999996,
6.843839405008,
5.9346503868600005
],
[
1.0611039999999998,
3.4104074050079998,
5.18531311314
],
[
3.183312,
0.023024594992,
1.4786586131400001
],
[
3.183312,
3.4564565949920003,
2.22799588686
],
[
1.0611039999999996,
5.59... | [
[
4.244416,
0,
2.5989552343249064e-16
],
[
-4.204741508890095e-16,
6.866864,
4.204741508890095e-16
],
[
0,
0,
7.413309
]
] | [
71,
71,
71,
71,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.209198 | 0 | 0 | 62 | 62 | [
"Lu",
"Pt",
"Si"
] |
mp-1184559 | mp-1184559 | HfScTc2 | # generated using pymatgen
data_HfScTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60343061
_cell_length_b 4.60343061
_cell_length_c 4.60343061
_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_HfScTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51023400
_cell_length_b 6.51023400
_cell_length_c 6.51023400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6577919018792633,
1.8793426768015191,
4.603430609999999
],
[
0,
0,
0
],
[
1.3288959509396314,
0.9396713384007589,
2.3017153049999997
],
[
3.9866878528188945,
2.819014015202278,
6.905145914999999
]
] | [
[
3.9866878528188954,
0,
2.3017153049999997
],
[
1.328895950939631,
3.7586853536030373,
2.3017153049999997
],
[
0,
0,
4.60343061
]
] | [
72,
21,
43,
43
] | [
1,
1,
1
] | -0.277741 | 0 | 0.078735 | 225 | 225 | [
"Hf",
"Sc",
"Tc"
] |
mp-665 | mp-665 | SnSe2 | # generated using pymatgen
data_SnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87328011
_cell_length_b 3.87328011
_cell_length_c 6.90474500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000183
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87328011
_cell_length_b 3.87328011
_cell_length_c 6.90474500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-2.314237688251329e-16,
2.236239334773777,
1.5964391867050014
],
[
1.9366400014316831,
1.1181196673868885,
5.308305813295001
]
] | [
[
3.8732800028633663,
0,
1.097210925885224e-15
],
[
-1.9366400014316834,
3.354359002160666,
2.371700044456304e-16
],
[
0,
0,
6.904745
]
] | [
50,
34,
34
] | [
1,
1,
1
] | -0.653763 | 0.8 | 0 | 164 | 164 | [
"Sn",
"Se"
] |
mp-9350 | mp-9350 | ScGeAu | # generated using pymatgen
data_ScGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37490760
_cell_length_b 4.37490760
_cell_length_c 6.91736700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999388
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37490760
_cell_length_b 4.37490760
_cell_length_c 6.91736700
_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,
6.905918757615
],
[
0,
0,
3.447235257615
],
[
2.1874540023477147,
1.2629270013280316,
4.851190981302
],
[
2.82185089935737e-16,
2.5258540026560636,
1.3925074813020004
],
[
2.1874540023477147,
1.2629270013280316,
2.0831581546830016
... | [
[
4.374908004695429,
0,
1.2393105737116733e-15
],
[
-2.187454002347715,
3.788781003984095,
2.6788582944527145e-16
],
[
0,
0,
6.917367
]
] | [
21,
21,
32,
32,
79,
79
] | [
1,
1,
1
] | -0.722439 | 0 | 0 | 186 | 186 | [
"Sc",
"Ge",
"Au"
] |
mp-23108 | mp-23108 | Cs2NaUCl6 | # generated using pymatgen
data_Cs2NaUCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83576137
_cell_length_b 7.83576137
_cell_length_c 7.83576137
_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_Cs2NaUCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.08144000
_cell_length_b 11.08144000
_cell_length_c 11.08144000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.785968404412758,
4.798404275677916,
11.753642054999998
],
[
2.2619894681375863,
1.5994680918926385,
3.9178806850000005
],
[
4.523978936275173,
3.198936183785277,
7.835761369999999
],
[
0,
0,
0
],
[
3.379063919019461,
4.81809052895293,
9... | [
[
6.785968404412757,
0,
3.917880684999999
],
[
2.261989468137587,
6.397872367570554,
3.9178806849999988
],
[
0,
0,
7.83576137
]
] | [
55,
55,
11,
92,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.245872 | 0.5018 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Na",
"U"
] |
mp-1186524 | mp-1186524 | PrDy3 | # generated using pymatgen
data_PrDy3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27667080
_cell_length_b 7.27667080
_cell_length_c 5.80478000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000728
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrDy3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27667080
_cell_length_b 7.27667080
_cell_length_c 5.80478000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4511950000000016,
4.201187536993066,
5.338027793256378e-7
],
[
4.353585000000001,
2.100593768496533,
3.63833566690139
],
[
4.353585000000002,
5.261842449113788,
-1.8371149399586348
],
[
4.353585000000001,
2.0798714109703145,
-0.000003374066992425941
... | [
[
5.80478,
0,
3.5544026233772866e-16
],
[
2.4126802653680485e-15,
6.301781305489598,
-3.6383345992958307
],
[
0,
0,
7.2766708
]
] | [
59,
59,
66,
66,
66,
66,
66,
66
] | [
1,
1,
1
] | 0.023278 | 0 | 0.023278 | 194 | 194 | [
"Dy",
"Pr"
] |
mp-1188604 | mp-1188604 | U3Sb4Pt3 | # generated using pymatgen
data_U3Sb4Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45217931
_cell_length_b 8.45217931
_cell_length_c 8.45217931
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_U3Sb4Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75973600
_cell_length_b 9.75973600
_cell_length_c 9.75973600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.474642749320348,
0.8626469384764784,
3.521741378151738
],
[
3.4863460957878796,
2.5879408154294365,
-0.7043482763798332
],
[
-1.1102230246251565e-16,
1.7252938769529576,
2.1130448275000004
],
[
-3.3306690738754696e-16,
5.175881630858873,
-2.11304482749... | [
[
7.968791076086582,
0,
-2.817393104582478
],
[
-3.9843955380432914,
6.90117550781183,
-2.8173931027087606
],
[
0,
0,
8.45217931
]
] | [
92,
92,
92,
92,
92,
92,
51,
51,
51,
51,
51,
51,
51,
51,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.684928 | 0.0043 | 0 | 220 | 220 | [
"Pt",
"Sb",
"U"
] |
mp-1186663 | mp-1186663 | PmTmAl2 | # generated using pymatgen
data_PmTmAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13198161
_cell_length_b 5.13198161
_cell_length_c 5.13198161
_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_PmTmAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25771799
_cell_length_b 7.25771799
_cell_length_c 7.25771799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.96295096400971,
2.0951227189744843,
5.13198161
],
[
0,
0,
0
],
[
1.4814754820048552,
1.0475613594872426,
2.565990805000001
],
[
4.444426446014565,
3.1426840784617256,
7.697972415000001
]
] | [
[
4.444426446014564,
0,
2.5659908049999998
],
[
1.481475482004856,
4.190245437948967,
2.5659908049999998
],
[
0,
0,
5.13198161
]
] | [
61,
69,
13,
13
] | [
1,
1,
1
] | -0.370647 | 0 | 0.007474 | 225 | 225 | [
"Al",
"Pm",
"Tm"
] |
mp-29647 | mp-29647 | SmSb2 | # generated using pymatgen
data_SmSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39644108
_cell_length_b 4.39644108
_cell_length_c 18.03805500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.05049949
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21476600
_cell_length_b 6.22024600
_cell_length_c 18.03805500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.814239715156263,
2.811760386341189,
16.04604043413
],
[
1.5860763100054327,
1.5846789860045223,
1.9920145658700004
],
[
3.78623432258628,
3.7828986721773785,
7.027012934130001
],
[
0.6140817025754151,
0.6135407001683335,
11.01104206587
],
[
2.7... | [
[
4.39644108,
0,
2.6920437481309663e-16
],
[
0.0038749451616952595,
4.396439372345712,
2.6920437481309663e-16
],
[
0,
0,
18.038055
]
] | [
62,
62,
62,
62,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.907218 | 0 | 0.009464 | 64 | 64 | [
"Sm",
"Sb"
] |
mp-1225820 | mp-1225820 | Er3Ga8Ni3 | # generated using pymatgen
data_Er3Ga8Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96507008
_cell_length_b 7.96507008
_cell_length_c 9.50361869
_cell_angle_alpha 54.23683748
_cell_angle_beta 54.23683748
_cell_angle_gamma 30.00960940
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er3Ga8Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.38698800
_cell_length_b 4.12431400
_cell_length_c 9.50361869
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.23361748
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.2380098780305007,
2.314912243974625,
3.892770837570762
],
[
2.287329309814683,
5.14596580367759,
7.494236560078343
],
[
3.958559377700184,
0.042660925901172646,
1.1631112534892623
],
[
2.4196803398178,
2.1788071240471294,
6.992850801464005
],
[
... | [
[
3.9877204201389125,
0,
1.0526403989384359
],
[
1.5054359513830597,
7.451690113741972,
2.3766191163825
],
[
0,
0,
8.07966613091437
]
] | [
68,
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
28,
28,
28
] | [
1,
1,
1
] | -0.548936 | 0 | 0.051319 | 8 | 8 | [
"Er",
"Ga",
"Ni"
] |
mp-1518560 | mp-1518560 | SrEuZrGeO6 | # generated using pymatgen
data_SrEuZrGeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67130132
_cell_length_b 5.67130132
_cell_length_c 5.67130132
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrEuZrGeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02043124
_cell_length_b 8.02043124
_cell_length_c 8.02043124
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.91149101563622,
3.472948602893176,
8.50695198
],
[
1.6371636718787401,
1.1576495342977253,
2.8356506599999998
],
[
3.2743273437574802,
2.31529906859545,
5.671301319999999
],
[
0,
0,
0
],
[
2.4190742203258697,
3.524809635014385,
4.189959... | [
[
4.911491015636221,
0,
2.8356506599999998
],
[
1.6371636718787395,
4.630598137190901,
2.8356506599999998
],
[
0,
0,
5.67130132
]
] | [
38,
63,
40,
32,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.131924 | 0.7383 | 0.059629 | 216 | 216 | [
"Eu",
"Ge",
"O",
"Sr",
"Zr"
] |
mp-10899 | mp-10899 | AlVNi2 | # generated using pymatgen
data_AlVNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09628655
_cell_length_b 4.09628655
_cell_length_c 4.09628655
_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_AlVNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79302399
_cell_length_b 5.79302399
_cell_length_c 5.79302399
_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
],
[
2.3649921423203426,
1.6723019812876156,
4.09628655
],
[
3.547488213480515,
2.508452971931423,
6.1444298250000005
],
[
1.1824960711601717,
0.8361509906438075,
2.048143275
]
] | [
[
3.547488213480515,
0,
2.0481432750000006
],
[
1.1824960711601717,
3.34460396257523,
2.048143275
],
[
0,
0,
4.096286549999999
]
] | [
13,
23,
28,
28
] | [
1,
1,
1
] | -0.387165 | 0 | 0.046269 | 225 | 225 | [
"Al",
"V",
"Ni"
] |
mp-11653 | mp-11653 | BPO4 | # generated using pymatgen
data_BPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54783779
_cell_length_b 4.54783779
_cell_length_c 10.05601700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999697
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54783779
_cell_length_b 4.54783779
_cell_length_c 10.05601700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.204790503315366,
2.086758236791679,
6.7040113333333355
],
[
3.47870950245729,
1.8517847615128313,
3.3520056666666687
],
[
2.1382569916531162,
4.3254882135245046e-16,
10.056017
],
[
1.2070348613675188,
2.0906455787310056,
1.6760061853390011
],
[
... | [
[
4.547837998283847,
0,
1.288297653973933e-15
],
[
-2.273918999141922,
3.9385429983045106,
2.7847474962824363e-16
],
[
0,
0,
10.056017
]
] | [
5,
5,
5,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.725633 | 6.9984 | 0.039011 | 152 | 152 | [
"B",
"O",
"P"
] |
mp-20074 | mp-20074 | SrIn2 | # generated using pymatgen
data_SrIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09665191
_cell_length_b 5.09665191
_cell_length_c 8.12729800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999881
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09665191
_cell_length_b 5.09665191
_cell_length_c 8.12729800
_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,
2.0318245
],
[
0,
0,
6.0954735
],
[
2.548326000836342,
1.4712766672809527,
0.36910936596800115
],
[
1.5005895045378465e-15,
2.9425533345619055,
4.4327583659680005
],
[
2.548326000836342,
1.4712766672809527,
3.694539634032001
],
... | [
[
5.096652001672682,
0,
1.4437640081626008e-15
],
[
-2.5483260008363393,
4.413830001842858,
3.1207992239748723e-16
],
[
0,
0,
8.127298
]
] | [
38,
38,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.446999 | 0 | 0 | 194 | 194 | [
"In",
"Sr"
] |
mp-1183876 | mp-1183876 | CdHg2SeO6 | # generated using pymatgen
data_CdHg2SeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93614600
_cell_length_b 7.35176834
_cell_length_c 8.05382672
_cell_angle_alpha 95.55743242
_cell_angle_beta 112.79322930
_cell_angle_gamma 114.63596284
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CdHg2SeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93614600
_cell_length_b 7.35176834
_cell_length_c 8.05382672
_cell_angle_alpha 95.55743242
_cell_angle_beta 112.79322930
_cell_angle_gamma 114.63596284
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.5228724202694055,
0.6151452727134488,
5.036908809349921
],
[
0.24825254474129,
5.741959803641109,
-0.3821619370079811
],
[
0.9496462029235144,
3.854153880166859,
4.598833863542018
],
[
1.8214787620871817,
2.502951196187698,
0.05591300879992079
],
[... | [
[
6.39449499447013,
0,
-2.6871090597540777
],
[
-3.6233700294594344,
6.357105076354557,
-0.7119707879039824
],
[
0,
0,
8.05382672
]
] | [
48,
48,
80,
80,
80,
80,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.058285 | 0.999 | 0.017102 | 2 | 2 | [
"Cd",
"Hg",
"O",
"Se"
] |
mp-1218061 | mp-1218061 | Ta3AlCr8 | # generated using pymatgen
data_Ta3AlCr8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86400707
_cell_length_b 4.86400707
_cell_length_c 7.99090200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001460
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ta3AlCr8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86400707
_cell_length_b 4.86400707
_cell_length_c 7.99090200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
4.46463681093
],
[
0,
0,
7.5045996769859995
],
[
2.432002998308061,
1.404117998888768,
0.5060078873460003
],
[
2.432002998308061,
1.404117998888768,
3.489003613044
],
[
-2.540192499536122e-16,
2.8082359977775364,
3.997456716402001
... | [
[
4.864005996616122,
0,
1.3778607586110833e-15
],
[
-2.432002998308062,
4.212353996666304,
2.9783453446527983e-16
],
[
0,
0,
7.990902
]
] | [
73,
73,
73,
13,
24,
24,
24,
24,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.099129 | 0 | 0.017018 | 156 | 156 | [
"Al",
"Cr",
"Ta"
] |
mp-1018056 | mp-1018056 | HfNi | # generated using pymatgen
data_HfNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14825520
_cell_length_b 5.14825520
_cell_length_c 4.08579300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.34420571
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23778600
_cell_length_b 9.77419399
_cell_length_c 4.08579300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | [
[
2.6422710800215135,
3.06434475,
2.8282046829744276
],
[
0.4312700741266009,
1.0214482499999997,
1.301913520913317
],
[
1.7940597806289502,
3.06434475,
0.26763341795671924
],
[
1.2794813735191644,
1.0214482499999997,
3.862484785931026
]
] | [
[
3.0735411541481135,
0,
-1.0181369961122557
],
[
6.570456265190252e-16,
4.085793,
2.5018266597143307e-16
],
[
0,
0,
5.1482552
]
] | [
72,
72,
28,
28
] | [
1,
1,
1
] | -0.519151 | 0 | 0 | 63 | 63 | [
"Hf",
"Ni"
] |
mp-4476 | mp-4476 | HoCuSi | # generated using pymatgen
data_HoCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13915355
_cell_length_b 4.13915355
_cell_length_c 7.41165800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999288
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13915355
_cell_length_b 4.13915355
_cell_length_c 7.41165800
_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,
3.705829
],
[
0,
0,
0
],
[
2.069576997725288,
1.1948706652913432,
5.558743500000001
],
[
7.427235492454012e-16,
2.3897413305826865,
1.8529144999999998
],
[
7.427235492454012e-16,
2.3897413305826865,
5.5587435
],
[
2.06957699... | [
[
4.139153995450574,
0,
1.1725268982290137e-15
],
[
-2.0695769977252856,
3.5846119958740297,
2.534500573093452e-16
],
[
0,
0,
7.411658
]
] | [
67,
67,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.646059 | 0 | 0 | 194 | 194 | [
"Cu",
"Ho",
"Si"
] |
mp-3787 | mp-3787 | RbFe2S3 | # generated using pymatgen
data_RbFe2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36937058
_cell_length_b 7.36937058
_cell_length_c 5.16447700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.45616952
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbFe2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12909200
_cell_length_b 11.57109200
_cell_length_c 5.16447700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.87335775,
2.3223164496076527,
4.425842648268268
],
[
1.2911192499999997,
4.844751778274223,
1.228664741195626
],
[
-6.104009200947855e-17,
0.9968603527478622,
0.7864797782931434
],
[
-3.7781626621783304e-16,
6.170207875134014,
4.868027611170749
],
... | [
[
5.164477,
0,
3.1623301136600625e-16
],
[
-4.3885635822731167e-16,
7.1670682278818765,
-1.7148631905361065
],
[
0,
0,
7.36937058
]
] | [
37,
37,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.936631 | 0 | 0 | 63 | 63 | [
"Fe",
"Rb",
"S"
] |
mp-1216245 | mp-1216245 | VSiGe | # generated using pymatgen
data_VSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69387476
_cell_length_b 4.69387476
_cell_length_c 6.50906700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001067
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69387476
_cell_length_b 4.69387476
_cell_length_c 6.50906700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3469370014929836,
2.6978935471972267,
5.424220330311001
],
[
3.509912346905802,
0.6835607278382307,
1.084846669689002
],
[
1.1839616560801671,
0.6835607278382311,
3.2545335000000004
],
[
-1.6782540926164718e-15,
4.050714280093579,
5.424220330311001
]... | [
[
4.69387400298597,
0,
1.329666287228782e-15
],
[
-2.3469370014929862,
4.065015002873688,
2.874169350216275e-16
],
[
0,
0,
6.509067
]
] | [
23,
23,
23,
14,
14,
14,
32,
32,
32
] | [
1,
1,
1
] | -0.267203 | 0 | 0.069676 | 153 | 153 | [
"Ge",
"Si",
"V"
] |
mp-1228518 | mp-1228518 | Ba2La4CuPtO10 | # generated using pymatgen
data_Ba2La4CuPtO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95147900
_cell_length_b 6.92498534
_cell_length_c 6.92498534
_cell_angle_alpha 89.70894478
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba2La4CuPtO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76850199
_cell_length_b 9.81825120
_cell_length_c 5.95147900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.9757395,
0,
1.8221149268856727e-16
],
[
2.9757395,
3.4624479951139366,
3.480081613550287
],
[
-7.571563773946649e-17,
1.2365302027030598,
4.70532029632076
],
[
-3.483119477035788e-16,
5.6883657875248135,
2.2548429307798132
],
[
-1.3812740998565... | [
[
5.951479,
0,
3.6442298537713455e-16
],
[
-4.240275854430453e-16,
6.924895990227873,
0.03517788710057314
],
[
0,
0,
6.92498534
]
] | [
56,
56,
57,
57,
57,
57,
29,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.01838 | 0.8682 | 0.015831 | 65 | 65 | [
"Ba",
"Cu",
"La",
"O",
"Pt"
] |
mp-542953 | mp-542953 | CaZn3Ni2 | # generated using pymatgen
data_CaZn3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02417766
_cell_length_b 9.02417766
_cell_length_c 4.08771700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999748
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaZn3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02417766
_cell_length_b 9.02417766
_cell_length_c 4.08771700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0438585,
0,
1.2515023849675551e-16
],
[
4.087717000000001,
5.210111533517354,
-2.2915267033951964e-7
],
[
9.97363496757142e-16,
2.6050557667586776,
4.512088715423665
],
[
2.043858500000001,
3.907583650138016,
2.256044243135497
],
[
2.0438585000... | [
[
4.087717,
0,
2.5030047699351102e-16
],
[
2.992090490271425e-15,
7.815167300276032,
-4.512089173729006
],
[
0,
0,
9.02417766
]
] | [
20,
20,
20,
30,
30,
30,
30,
30,
30,
30,
30,
30,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.315994 | 0 | 0 | 191 | 191 | [
"Ca",
"Ni",
"Zn"
] |
mp-551403 | mp-551403 | Ba2Fe2S2OF2 | # generated using pymatgen
data_Ba2Fe2S2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19027264
_cell_length_b 4.18999905
_cell_length_c 19.42657381
_cell_angle_alpha 90.00171524
_cell_angle_beta 90.00266415
_cell_angle_gamma 89.99353392
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba2Fe2S2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19013584
_cell_length_b 4.19013584
_cell_length_c 19.42657381
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.000012570470029074733,
0.000004190272608907405,
12.950375751536777
],
[
2.0952485374096717,
2.0951446849386732,
3.236928709164511
],
[
2.095244349775048,
2.095165636301717,
16.189305397526095
],
[
0.000008383781174509137,
0.000033522180870328814,
6.475... | [
[
4.1899990481224645,
0,
-0.00012543426462665181
],
[
0.00047288481105188225,
4.190272608786911,
-0.00019484009022620037
],
[
0,
0,
19.42657381
]
] | [
56,
56,
56,
56,
26,
26,
26,
26,
16,
16,
16,
16,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.377084 | 1.914 | 0.032859 | 139 | 139 | [
"Ba",
"F",
"Fe",
"O",
"S"
] |
mp-684705 | mp-684705 | CaLaMnMoO6 | # generated using pymatgen
data_CaLaMnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60984294
_cell_length_b 5.77462000
_cell_length_c 8.07235025
_cell_angle_alpha 89.99872078
_cell_angle_beta 90.72030227
_cell_angle_gamma 90.00005527
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaLaMnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60984294
_cell_length_b 5.77462000
_cell_length_c 9.77213395
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.31072381
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.8681326665605233,
2.5675230929994743,
5.98199027986155
],
[
0.06341448172090926,
0.3198850748201975,
1.9812078236056945
],
[
5.558228826641662,
5.469310064615558,
6.035875463054534
],
[
2.75344330911038,
3.1925852855035384,
2.0350137789819187
],
[
... | [
[
5.60939963841011,
0,
-0.07052310311084752
],
[
0.000003949971721799118,
5.774619998559392,
-0.0001289276358323041
],
[
0,
0,
8.07235025
]
] | [
20,
20,
57,
57,
25,
25,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.826178 | 1.3135 | 0.063149 | 7 | 7 | [
"Ca",
"La",
"Mn",
"Mo",
"O"
] |
mp-29644 | mp-29644 | GeBi4Te7 | # generated using pymatgen
data_GeBi4Te7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41269391
_cell_length_b 4.41269391
_cell_length_c 24.67139900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999866
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_GeBi4Te7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41269391
_cell_length_b 4.41269391
_cell_length_c 24.67139900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.2063469996875558,
1.273834999794837,
3.768950939634
],
[
6.508610687673977e-16,
2.547669999589674,
14.393639576186
],
[
2.2063469996875558,
1.273834999794837,
10.277759423814002
],
[
6.508610687673977e-16,
2.547669999589674,
... | [
[
4.412693999375111,
0,
1.250014474843876e-15
],
[
-2.2063469996875544,
3.8215049993845107,
2.701995736249259e-16
],
[
0,
0,
24.671399
]
] | [
32,
83,
83,
83,
83,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.453712 | 0.7193 | 0.002916 | 164 | 164 | [
"Bi",
"Ge",
"Te"
] |
mp-1217153 | mp-1217153 | Ti3Cu2NiS8 | # generated using pymatgen
data_Ti3Cu2NiS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10662975
_cell_length_b 7.10662975
_cell_length_c 7.10663002
_cell_angle_alpha 58.93774646
_cell_angle_beta 58.93774646
_cell_angle_gamma 58.93774358
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ti3Cu2NiS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99222222
_cell_length_b 6.99222222
_cell_length_c 17.54605857
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.0437950735261037,
3.179720433002434e-17,
1.7199143033146116
],
[
4.079769020228999,
2.862070305106883,
3.439828606629223
],
[
1.0359739467028952,
2.862070305106883,
1.7199143033146116
],
[
1.0139368350594726,
0.7113046087876035,
5.312228925532508
],
... | [
[
6.087590147052207,
0,
3.439828606629223
],
[
2.0719478934057904,
5.724140610213766,
3.439828606629223
],
[
0,
0,
7.10663002
]
] | [
22,
22,
22,
29,
29,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.210036 | 0 | 0.017924 | 166 | 166 | [
"Cu",
"Ni",
"S",
"Ti"
] |
mp-2623 | mp-2623 | V4As3 | # generated using pymatgen
data_V4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14862254
_cell_length_b 7.14862254
_cell_length_c 9.10018418
_cell_angle_alpha 79.52559254
_cell_angle_beta 79.52559254
_cell_angle_gamma 27.26940124
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.89432599
_cell_length_b 3.37030000
_cell_length_c 9.10018418
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.78173643
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6851499989214318,
0.8096206092237689,
6.476154550238752
],
[
4.788615708260447e-16,
6.014903635291028,
1.3244364101109927
],
[
1.6851499989214316,
3.737614491090395,
6.660979200868585
],
[
1.5168973088884642e-16,
3.0869097534244,
1.139611759481158
],... | [
[
3.370299997842863,
0,
2.063713552262297e-16
],
[
-1.6851499989214311,
6.824524244514794,
-1.2995932196502553
],
[
0,
0,
9.10018418
]
] | [
23,
23,
23,
23,
23,
23,
23,
23,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.463724 | 0 | 0.021117 | 12 | 12 | [
"As",
"V"
] |
mp-12098 | mp-12098 | K(PRh)2 | # generated using pymatgen
data_K(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17811717
_cell_length_b 7.17811717
_cell_length_c 7.17811717
_cell_angle_alpha 148.08904263
_cell_angle_beta 148.08904263
_cell_angle_gamma 45.75393810
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94639000
_cell_length_b 3.94639000
_cell_length_c 13.22699801
_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
],
[
2.2772321627995864,
2.4716476519708213,
0.7868888316662905
],
[
1.2069691426093052,
1.3100124335430214,
4.221579433908247
],
[
0.7159721552470765,
2.8362450641353814,
2.5042341328950775
],
[
2.768229150161816,
0.9454150213784607,... | [
[
3.7943576476191856,
0,
-1.0848244524283475
],
[
-0.3101563422102932,
3.781660085513842,
-1.0848244519971146
],
[
0,
0,
7.17811717
]
] | [
19,
15,
15,
45,
45
] | [
1,
1,
1
] | -0.735222 | 0 | 0 | 139 | 139 | [
"K",
"P",
"Rh"
] |
mp-34081 | mp-34081 | NaYF4 | # generated using pymatgen
data_NaYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66317507
_cell_length_b 6.66317507
_cell_length_c 6.66317507
_cell_angle_alpha 131.26765647
_cell_angle_beta 131.26765647
_cell_angle_gamma 71.38817265
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49800800
_cell_length_b 5.49800800
_cell_length_c 10.82291200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9904781687753537,
2.450893902212359,
-2.2682948927352444
],
[
0.48157417435397837,
3.676340853318538,
1.0632926423869558
],
[
0,
0,
0
],
[
3.499382163196729,
1.2254469511061794,
1.063292642142557
],
[
-0.1113330202747019,
3.063617377765448,... | [
[
5.008286157618104,
0,
-2.268294892979643
],
[
-1.0273298200673968,
4.901787804424717,
-2.268294892490845
],
[
0,
0,
6.663175070000001
]
] | [
11,
11,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.96859 | 6.9274 | 0 | 141 | 141 | [
"Na",
"Y",
"F"
] |
mp-1186485 | mp-1186485 | Pm2NiGe | # generated using pymatgen
data_Pm2NiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09356450
_cell_length_b 5.09356450
_cell_length_c 5.09356450
_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_Pm2NiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20338800
_cell_length_b 7.20338800
_cell_length_c 7.20338800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.470385417604861,
1.0397194997462111,
2.5467822499999992
],
[
4.411156252814583,
3.1191584992386323,
7.640346750000001
],
[
0,
0,
0
],
[
2.940770835209722,
2.0794389994924214,
5.093564499999999
]
] | [
[
4.411156252814583,
0,
2.5467822500000006
],
[
1.470385417604861,
4.158877998984843,
2.5467822500000006
],
[
0,
0,
5.0935645
]
] | [
61,
61,
28,
32
] | [
1,
1,
1
] | -0.456717 | 0 | 0 | 225 | 225 | [
"Ge",
"Ni",
"Pm"
] |
mp-1206001 | mp-1206001 | YMn2SiC | # generated using pymatgen
data_YMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60292433
_cell_length_b 5.60292433
_cell_length_c 7.00637300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.25168187
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71738000
_cell_length_b 10.57128801
_cell_length_c 7.00637300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3898692890340003e-15,
4.820665900079989,
5.254779750000001
],
[
1.8586900013124983,
0.4649781029462155,
1.7515932500000007
],
[
8.091171445464473e-17,
1.779655193242911,
6.574486155534
],
[
1.8586900013124967,
3.5059888097832936,
0.4318868444660009
... | [
[
3.717380002624996,
0,
1.0530480501105332e-15
],
[
-1.8586900013124996,
5.285644003026205,
3.430801673299664e-16
],
[
0,
0,
7.006373
]
] | [
39,
39,
25,
25,
25,
25,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.496534 | 0 | 0 | 63 | 63 | [
"C",
"Mn",
"Si",
"Y"
] |
mp-972542 | mp-972542 | SmTlAu2 | # generated using pymatgen
data_SmTlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09319539
_cell_length_b 5.09319539
_cell_length_c 5.09319539
_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_SmTlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20286600
_cell_length_b 7.20286600
_cell_length_c 7.20286600
_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
],
[
2.9405577294518603,
2.079288310965929,
5.093195389999998
],
[
4.41083659417779,
3.118932466448893,
7.639793084999998
],
[
1.4702788647259302,
1.0396441554829636,
2.5465976949999996
]
] | [
[
4.410836594177792,
0,
2.5465976949999996
],
[
1.4702788647259295,
4.158576621931856,
2.546597694999999
],
[
0,
0,
5.093195389999999
]
] | [
62,
81,
79,
79
] | [
1,
1,
1
] | -0.567331 | 0 | 0 | 225 | 225 | [
"Au",
"Sm",
"Tl"
] |
mp-1208052 | mp-1208052 | Tm6Co2Sn | # generated using pymatgen
data_Tm6Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24963808
_cell_length_b 8.24963808
_cell_length_c 8.24963808
_cell_angle_alpha 111.53024487
_cell_angle_beta 109.74834868
_cell_angle_gamma 107.16461871
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm6Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28227400
_cell_length_b 9.49325401
_cell_length_c 9.79508201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.4791453049628573,
5.153920901289418,
5.609054857215913
],
[
5.152805194920263,
1.5836357377887726,
-2.5815010593259844
],
[
2.98506711537981,
5.1539209012894185,
0.4999249006096637
],
[
0.6885927745775944,
1.5836357377887722,
2.5276288972802647
],
... | [
[
7.764441836145145,
0,
-2.78746684708174
],
[
-4.0907819461877395,
6.737556639078191,
-2.4346174350283314
],
[
0,
0,
8.24963808
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
27,
27,
27,
27,
50,
50
] | [
1,
1,
1
] | -0.364407 | 0 | 0 | 71 | 71 | [
"Co",
"Sn",
"Tm"
] |
mp-1094631 | mp-1094631 | Mg5Ga | # generated using pymatgen
data_Mg5Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12443468
_cell_length_b 3.12443468
_cell_length_c 15.62201800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001437
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg5Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12443468
_cell_length_b 3.12443468
_cell_length_c 15.62201800
_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,
2.4809014345439993
],
[
1.5502099591363192e-16,
1.8038933341667445,
5.178980163323999
],
[
0,
0,
7.811009
],
[
1.5502099591363192e-16,
1.8038933341667445,
10.443037836676002
],
[
0,
0,
13.141116565455999
],
[
1.5502099591363... | [
[
3.124434001365034,
0,
8.85080118393376e-16
],
[
-1.562217000682517,
2.705840001250116,
1.9131644650034924e-16
],
[
0,
0,
15.622018
]
] | [
12,
12,
12,
12,
12,
31
] | [
1,
1,
1
] | -0.008068 | 0 | 0.078155 | 187 | 187 | [
"Ga",
"Mg"
] |
mp-1226453 | mp-1226453 | Co2PS3 | # generated using pymatgen
data_Co2PS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46365700
_cell_length_b 5.43124800
_cell_length_c 5.48433819
_cell_angle_alpha 89.65889809
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co2PS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43124800
_cell_length_b 5.46365700
_cell_length_c 5.48433819
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.34110191
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7349813812456767,
2.726572461966,
1.379091178809542
],
[
2.696170370825376,
5.458400961966,
4.137580948153425
],
[
0.004833725059342778,
2.7464711007600004,
4.138126471704597
],
[
5.42631802701171,
0.014642600760000088,
1.3785456552583684
],
[
... | [
[
5.431151752071053,
0,
0.03233393696296616
],
[
-3.3455250283445156e-16,
5.463657,
3.3455250283445156e-16
],
[
0,
0,
5.48433819
]
] | [
27,
27,
27,
27,
15,
15,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.689608 | 0 | 0.016634 | 4 | 4 | [
"Co",
"P",
"S"
] |
mp-770118 | mp-770118 | Ba3Ti2O7 | # generated using pymatgen
data_Ba3Ti2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.11027027
_cell_length_b 11.10746179
_cell_length_c 4.07030335
_cell_angle_alpha 79.48262151
_cell_angle_beta 79.40489247
_cell_angle_gamma 21.11248602
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba3Ti2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74542800
_cell_length_b 5.76710800
_cell_length_c 21.45909800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.2395759659526058,
0.2882980777547376,
6.576105648984091
],
[
2.935973727377845,
1.0258089732635614,
-0.7429677308951634
],
[
3.646225747821679,
1.749987287367334,
3.0454206792398124
],
[
0.43548858702888316,
2.7017072577240655,
8.398743384870265
],
... | [
[
4.001920582486377,
0,
-0.74296772980016
],
[
-0.15352603376874832,
3.998974626589796,
-0.7429677340688887
],
[
0,
0,
11.10746179
]
] | [
56,
56,
56,
22,
22,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.406049 | 2.3038 | 0.031854 | 42 | 42 | [
"Ba",
"Ti",
"O"
] |
mp-9439 | mp-9439 | YbCuSb | # generated using pymatgen
data_YbCuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45408856
_cell_length_b 4.45408856
_cell_length_c 7.98404800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000825
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbCuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45408856
_cell_length_b 4.45408856
_cell_length_c 7.98404800
_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,
3.992024
],
[
0,
0,
0
],
[
5.517133420178609e-16,
2.571569336000877,
5.988036
],
[
2.2270440022904543,
1.2857846680004386,
1.996012
],
[
2.2270440022904543,
1.2857846680004386,
5.988036000000001
],
[
5.517133420178609e-16,
... | [
[
4.454088004580908,
0,
1.2617404421750203e-15
],
[
-2.227044002290454,
3.8573540040013166,
2.727342649061422e-16
],
[
0,
0,
7.984048
]
] | [
70,
70,
29,
29,
51,
51
] | [
1,
1,
1
] | -0.78165 | 0 | 0.003223 | 194 | 194 | [
"Cu",
"Sb",
"Yb"
] |
mp-573601 | mp-573601 | Th7Ru3 | # generated using pymatgen
data_Th7Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.96067424
_cell_length_b 9.96067424
_cell_length_c 6.34228200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000159
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th7Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.96067424
_cell_length_b 9.96067424
_cell_length_c 6.34228200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.4415508228560014,
4.665409525623995,
-1.8799476445663348
],
[
4.441550822856002,
7.921574533658488,
2.1982952176801072e-7
],
[
1.2704098228560006,
0.7046222587947512,
4.980337139553784
],
[
3.1589891876880025,
6.454663890511439,
4.9803422794587915
],... | [
[
6.342282,
0,
3.8835276752949367e-16
],
[
3.302598703037052e-15,
8.62619679245324,
-4.9803368806166946
],
[
0,
0,
9.960674240000001
]
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.41207 | 0 | 0 | 186 | 186 | [
"Ru",
"Th"
] |
mp-27589 | mp-27589 | Cu5(PO5)2 | # generated using pymatgen
data_Cu5(PO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34238700
_cell_length_b 5.36416290
_cell_length_c 7.72994018
_cell_angle_alpha 97.65132568
_cell_angle_beta 89.19620324
_cell_angle_gamma 112.43177909
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cu5(PO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34238700
_cell_length_b 5.36416290
_cell_length_c 7.72994018
_cell_angle_alpha 97.65132568
_cell_angle_beta 89.19620324
_cell_angle_gamma 112.43177909
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.085596989612747,
3.0574146496225283,
7.827656301201935
],
[
2.293319535958725,
1.853242858187407,
0.6914367869886232
],
[
2.1454640980776336,
3.680852084184046,
5.4819315449148105
],
[
5.233452427493837,
1.2298054236258888,
3.0371615432757477
],
[
... | [
[
5.34186129093695,
0,
0.07494535448195978
],
[
2.037055234634521,
4.910657507809935,
0.7142075537085983
],
[
0,
0,
7.72994018
]
] | [
29,
29,
29,
29,
29,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.645428 | 0 | 0.004244 | 2 | 2 | [
"Cu",
"O",
"P"
] |
mp-756315 | mp-756315 | EuVO3 | # generated using pymatgen
data_EuVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88002501
_cell_length_b 3.92562001
_cell_length_c 3.88187245
_cell_angle_alpha 90.21418158
_cell_angle_beta 90.68545742
_cell_angle_gamma 90.22250848
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_EuVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89583916
_cell_length_b 3.89583916
_cell_length_c 3.89583916
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
3.8799204972154757,
0.00012809170616264967,
0.015087881611501913
],
[
1.9167536815670205,
1.9407756635730562,
1.977607412739191
],
[
-0.023235829746024075,
1.9407252032039617,
1.9700575212817477
],
[
1.9167656470286156,
1.9407484926050822,
3.940405584505... | [
[
3.8799957515137877,
0,
0.015068060938971128
],
[
-0.04649633435658793,
3.8815668534135255,
0.014511079967569488
],
[
0,
0,
3.92562001
]
] | [
63,
23,
8,
8,
8
] | [
1,
1,
1
] | -2.912331 | 0 | 0.047541 | 221 | 221 | [
"Eu",
"O",
"V"
] |
mp-571102 | mp-571102 | TlI | # generated using pymatgen
data_TlI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04740174
_cell_length_b 5.04740174
_cell_length_c 5.04740174
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlI... | # generated using pymatgen
data_TlI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13810400
_cell_length_b 7.13810400
_cell_length_c 7.13810400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlI... | [
[
0,
0,
0
],
[
2.9141187532971853,
2.0605931316393282,
5.04740174
]
] | [
[
4.371178129945778,
0,
2.5237008699999994
],
[
1.4570593766485915,
4.121186263278655,
2.523700869999999
],
[
0,
0,
5.04740174
]
] | [
81,
53
] | [
1,
1,
1
] | -0.870548 | 2.4361 | 0 | 225 | 225 | [
"Tl",
"I"
] |
mp-1179089 | mp-1179089 | SrO2 | # generated using pymatgen
data_SrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72421900
_cell_length_b 4.94696700
_cell_length_c 8.51116100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | # generated using pymatgen
data_SrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72421900
_cell_length_b 4.94696700
_cell_length_c 8.51116100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | [
[
4.209113781335,
3.7102252499999997,
1.2475489570580005
],
[
2.8772147186649994,
3.7102252499999997,
5.503129457058
],
[
0.5151052186649999,
1.23674175,
7.2636120429419995
],
[
1.8470042813349998,
1.23674175,
3.008031542942
],
[
2.5247643601699994... | [
[
4.724219,
0,
2.8927498384105546e-16
],
[
-3.029143651018792e-16,
4.946967,
3.029143651018792e-16
],
[
0,
0,
8.511161
]
] | [
38,
38,
38,
38,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.195855 | 2.8459 | 0.009584 | 62 | 62 | [
"O",
"Sr"
] |
mp-30125 | mp-30125 | PrTe2Se | # generated using pymatgen
data_PrTe2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.41218593
_cell_length_b 13.41218593
_cell_length_c 4.32411300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.49613210
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_PrTe2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31271200
_cell_length_b 26.47541201
_cell_length_c 4.32411300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4921209355786162,
1.08102825,
8.025679735417048
],
[
0.76448673821297,
3.2430847499999995,
4.693126125681255
],
[
3.9216041366488397,
3.2430847499999995,
10.662244545155282
],
[
0.3350035371427464,
1.08102825,
2.05656131594302
],
[
2.4626816527... | [
[
4.256607673791584,
0,
-0.6933800689016967
],
[
1.6555163682423106e-15,
4.324113,
2.6477555723007295e-16
],
[
0,
0,
13.41218593
]
] | [
59,
59,
52,
52,
52,
52,
34,
34
] | [
1,
1,
1
] | -1.4887 | 0 | 0 | 63 | 63 | [
"Pr",
"Se",
"Te"
] |
mp-996979 | mp-996979 | BaAgO2 | # generated using pymatgen
data_BaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01880377
_cell_length_b 9.01880377
_cell_length_c 4.40182900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.81020825
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93321400
_cell_length_b 17.60355400
_cell_length_c 4.40182900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.27442306833623,
1.10045725,
5.703827785633595
],
[
2.5641428217444315,
3.301371750000001,
2.4573138838435065
],
[
0.2412116419667788,
1.10045725,
1.0795705914713012
],
[
3.5973542481138834,
3.301371750000001,
7.081571078005801
],
[
0.7019700600... | [
[
3.838565890080661,
0,
-0.8576621005228988
],
[
7.078680914903459e-16,
4.401829,
2.6953428976219973e-16
],
[
0,
0,
9.01880377
]
] | [
56,
56,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.733453 | 0 | 0.019762 | 63 | 63 | [
"Ba",
"Ag",
"O"
] |
mp-1205790 | mp-1205790 | Ba2ErPaO6 | # generated using pymatgen
data_Ba2ErPaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24186066
_cell_length_b 6.24186066
_cell_length_c 6.24186066
_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_Ba2ErPaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82732400
_cell_length_b 8.82732400
_cell_length_c 8.82732400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8018699661475697,
1.2741144718793191,
3.1209303300000015
],
[
5.405609898442702,
3.8223434156379597,
9.362790989999999
],
[
3.603739932295135,
2.5482289437586396,
6.24186066
],
[
0,
0,
0
],
[
5.426410685331912,
3.837051793101334,
6.2418... | [
[
5.4056098984427035,
0,
3.1209303299999993
],
[
1.8018699661475661,
5.096457887517279,
3.1209303300000006
],
[
0,
0,
6.2418606599999995
]
] | [
56,
56,
68,
91,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.766163 | 3.4587 | 0 | 225 | 225 | [
"Ba",
"Er",
"O",
"Pa"
] |
mp-1287 | mp-1287 | KS | # generated using pymatgen
data_KS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58608275
_cell_length_b 8.58608275
_cell_length_c 5.92085400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000580
_symmetry_Int_Tables_number 1
_chemical_formula_structural KS
... | # generated using pymatgen
data_KS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58608275
_cell_length_b 8.58608275
_cell_length_c 5.92085400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KS
... | [
[
2.960427,
3.268034759920661e-16,
5.5170819179227495
],
[
2.960427000000002,
4.7779328164362385,
5.827542274704459
],
[
2.960427000000001,
2.6578325294783727,
1.5345006850886174
],
[
8.351522174139465e-32,
1.977379096220813e-16,
2.6369834924282496
],
... | [
[
5.920854,
0,
3.6254774496594015e-16
],
[
2.8468338455934406e-15,
7.4357653459146125,
-4.293040622284172
],
[
0,
0,
8.58608275
]
] | [
19,
19,
19,
19,
19,
19,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.183362 | 1.6663 | 0 | 189 | 189 | [
"K",
"S"
] |
mp-760386 | mp-760386 | CsClO3 | # generated using pymatgen
data_CsClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79005784
_cell_length_b 4.79005784
_cell_length_c 4.79005804
_cell_angle_alpha 85.84492341
_cell_angle_beta 85.84492341
_cell_angle_gamma 85.84493363
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52413576
_cell_length_b 6.52413576
_cell_length_c 8.87743508
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.1279190511588693,
0.11954988720836025,
0.1375491449256705
],
[
2.6027938893905014,
2.4325048777667675,
2.79873928597853
],
[
2.7904594779100877,
0.9501644478336031,
3.000532535124707
],
[
1.1365192163318705,
2.7198898225283994,
3.000532535124707
],
... | [
[
4.7774676228135275,
0,
0.3470694793754313
],
[
0.3227696547618766,
4.7665518603070325,
0.3470694793754313
],
[
0,
0,
4.79005804
]
] | [
55,
17,
8,
8,
8
] | [
1,
1,
1
] | -1.153566 | 5.531 | 0.067447 | 160 | 160 | [
"Cl",
"Cs",
"O"
] |
mp-30834 | mp-30834 | SrSn3Pd | # generated using pymatgen
data_SrSn3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65036903
_cell_length_b 6.65036903
_cell_length_c 6.65036903
_cell_angle_alpha 136.89464962
_cell_angle_beta 136.89464962
_cell_angle_gamma 62.60018383
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrSn3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88611200
_cell_length_b 4.88611200
_cell_length_c 11.36492200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.008760331516101701,
0.010252501059005041,
0.022179577934575038
],
[
2.264557203477328,
2.650284990260324,
-0.9169190013669052
],
[
0.6194997873366342,
3.3842949380131455,
1.5684616259919386
],
[
3.246215118878976,
1.13987701791572,
1.5684616260028137
... | [
[
4.544476171319421,
0,
-1.7949447886198087
],
[
-0.7089544917652618,
4.4888358401948505,
-1.7949447886415584
],
[
0,
0,
6.65036903
]
] | [
38,
50,
50,
50,
46
] | [
1,
1,
1
] | -0.579703 | 0 | 0 | 107 | 107 | [
"Sr",
"Sn",
"Pd"
] |
mp-13983 | mp-13983 | ZnPdF6 | # generated using pymatgen
data_ZnPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47260207
_cell_length_b 5.47260207
_cell_length_c 5.47260273
_cell_angle_alpha 55.67146298
_cell_angle_beta 55.67146298
_cell_angle_gamma 55.67146353
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11073413
_cell_length_b 5.11073413
_cell_length_c 13.82698706
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.074501241710779,
2.1076652581760706,
5.122698950223088
],
[
0,
0,
0
],
[
2.548416656702394,
3.775667328166097,
4.060005118396824
],
[
3.181704500718083,
1.015511059363878,
3.395266911840177
],
[
1.0952859395315437,
1.6138561495074828,
5... | [
[
4.519370666466825,
0,
2.3863975852230883
],
[
1.629631816954733,
4.215330516352141,
2.3863975852230883
],
[
0,
0,
5.47260273
]
] | [
30,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.982065 | 1.6418 | 0 | 148 | 148 | [
"Zn",
"Pd",
"F"
] |
mp-977571 | mp-977571 | MgRh2Pb | # generated using pymatgen
data_MgRh2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57659591
_cell_length_b 4.57659591
_cell_length_c 4.57659591
_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_MgRh2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47228401
_cell_length_b 6.47228401
_cell_length_c 6.47228401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6422988806106398,
1.8683874564014085,
4.57659591
],
[
3.9634483209159597,
2.802581184602112,
6.864893865
],
[
1.3211494403053199,
0.9341937282007038,
2.288297955
],
[
0,
0,
0
]
] | [
[
3.96344832091596,
0,
2.2882979550000004
],
[
1.3211494403053192,
3.736774912802815,
2.2882979550000004
],
[
0,
0,
4.576595909999999
]
] | [
12,
45,
45,
82
] | [
1,
1,
1
] | -0.323359 | 0 | 0 | 225 | 225 | [
"Mg",
"Rh",
"Pb"
] |
mp-1188961 | mp-1188961 | Tm6GaNi2 | # generated using pymatgen
data_Tm6GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17527814
_cell_length_b 8.17527814
_cell_length_c 8.17527814
_cell_angle_alpha 106.87212926
_cell_angle_beta 110.52437735
_cell_angle_gamma 111.04845802
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm6GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.25535801
_cell_length_b 9.31690601
_cell_length_c 9.74034401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5973529019945008,
2.9359241262509888,
2.936360678897016
],
[
0.04810179704273758,
3.79684306728894,
-0.07006016757206997
],
[
1.5004801127767666,
6.479231379332796,
-2.1851911513791005
],
[
2.144974586260473,
0.2535358142071331,
5.051491662704046
],
... | [
[
7.629799074477093,
0,
-2.9362116305506865
],
[
-3.9843443754398535,
6.732767193539929,
-2.3727659981243687
],
[
0,
0,
8.17527814
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
31,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.38998 | 0 | 0 | 71 | 71 | [
"Ga",
"Ni",
"Tm"
] |
mp-865504 | mp-865504 | YAlAg2 | # generated using pymatgen
data_YAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85145114
_cell_length_b 4.85145114
_cell_length_c 4.85145114
_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_YAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86098800
_cell_length_b 6.86098800
_cell_length_c 6.86098800
_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
],
[
2.800986621639317,
1.9805966341739607,
4.85145114
],
[
1.4004933108196584,
0.9902983170869799,
2.42572557
],
[
4.201479932458975,
2.97089495126094,
7.277176709999999
]
] | [
[
4.201479932458976,
0,
2.4257255699999996
],
[
1.4004933108196578,
3.9611932683479196,
2.4257255699999996
],
[
0,
0,
4.85145114
]
] | [
39,
13,
47,
47
] | [
1,
1,
1
] | -0.339647 | 0 | 0.005207 | 225 | 225 | [
"Y",
"Al",
"Ag"
] |
mp-29541 | mp-29541 | GaTeI7 | # generated using pymatgen
data_GaTeI7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43582200
_cell_length_b 7.70189500
_cell_length_c 16.97928699
_cell_angle_alpha 75.21532106
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaTeI7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70189500
_cell_length_b 7.43582200
_cell_length_c 16.97928699
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.78467894
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6882941209739992,
3.921562147544508,
12.723779926343742
],
[
3.747527879025999,
0.14922607053436876,
5.118286701425085
],
[
0.7268887796099995,
4.914018501372954,
9.96029158287886
],
[
6.708933220389999,
1.1416824243628136,
2.354798357960204
],
[
... | [
[
7.435822,
0,
4.553127805664735e-16
],
[
-4.6197793020185525e-16,
7.544672154020282,
-1.548259887543419
],
[
0,
0,
16.75924633738073
]
] | [
31,
31,
52,
52,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.601697 | 1.8822 | 0 | 7 | 7 | [
"Ga",
"I",
"Te"
] |
mp-1025108 | mp-1025108 | GdAlGe | # generated using pymatgen
data_GdAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92431465
_cell_length_b 7.92431465
_cell_length_c 7.92431465
_cell_angle_alpha 149.30039669
_cell_angle_beta 149.30039669
_cell_angle_gamma 43.96932422
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19531200
_cell_length_b 4.19531200
_cell_length_c 14.69618199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1748974606189506,
2.345448881693045,
-0.0012925175105564285
],
[
1.0872713298903334,
3.3539873018858595,
3.960864807459414
],
[
0.6183852531656412,
0.6668778766609346,
2.2527407089077793
],
[
3.5764146709875675,
1.6754162968537476,
5.104351347096817
... | [
[
4.045655548550544,
0,
-1.1105466867809317
],
[
-0.3048489743639268,
4.034153680771254,
-1.1105466869010487
],
[
0,
0,
7.9243146499999995
]
] | [
64,
64,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.624653 | 0 | 0.071125 | 109 | 109 | [
"Al",
"Gd",
"Ge"
] |
mp-1104919 | mp-1104919 | Yb(InSe2)2 | # generated using pymatgen
data_Yb(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34672682
_cell_length_b 6.34672682
_cell_length_c 10.76388800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.78538278
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Yb(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84022600
_cell_length_b 10.69275800
_cell_length_c 10.76388800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.8430244848231565,
2.881047322777977,
8.072916
],
[
1.8430244848231565,
2.881047322777977,
2.6909720000000004
],
[
-0.6412356302391422,
4.447455465888426,
5.381944
],
[
4.327284599885455,
1.3146391796675274,
5.381944
],
[
-0.6205458373725173,
... | [
[
6.34672682,
0,
3.88624934258783e-16
],
[
-2.6606778503536868,
5.762094645555954,
3.88624934258783e-16
],
[
0,
0,
10.763888
]
] | [
70,
70,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.203889 | 1.8194 | 0.032215 | 66 | 66 | [
"In",
"Se",
"Yb"
] |
mp-754491 | mp-754491 | Fe2HgO4 | # generated using pymatgen
data_Fe2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30779190
_cell_length_b 6.29627090
_cell_length_c 6.31162133
_cell_angle_alpha 60.04554120
_cell_angle_beta 120.17705684
_cell_angle_gamma 119.89348308
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Fe2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91635757
_cell_length_b 8.91635757
_cell_length_c 8.91635757
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.9050136683819406,
2.575628838847497,
-1.5683954679158074
],
[
1.8221562805229885,
2.5755464539853747,
-3.1358381073416033
],
[
0.9166911589888891,
5.148101307664939,
-1.5510525644507611
],
[
1.8215499921085632,
2.5736721983720963,
0.015928276426638934... | [
[
5.456246163070725,
0,
-3.135105085754547
],
[
-1.8119799324343342,
5.149053882633226,
-3.137993002602423
],
[
0,
0,
6.3077919
]
] | [
26,
26,
26,
26,
80,
80,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.363548 | 1.1584 | 0.038107 | 227 | 227 | [
"Fe",
"Hg",
"O"
] |
mp-567089 | mp-567089 | YbRh | # generated using pymatgen
data_YbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32075400
_cell_length_b 3.32075400
_cell_length_c 3.32075400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32075400
_cell_length_b 3.32075400
_cell_length_c 3.32075400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
1.660377,
1.660377,
1.6603770000000002
],
[
0,
0,
0
]
] | [
[
3.320754,
0,
2.0333753784278848e-16
],
[
-2.0333753784278848e-16,
3.320754,
2.0333753784278848e-16
],
[
0,
0,
3.320754
]
] | [
70,
45
] | [
1,
1,
1
] | -0.60664 | 0 | 0 | 221 | 221 | [
"Yb",
"Rh"
] |
mp-1851 | mp-1851 | SnPd2 | # generated using pymatgen
data_SnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33008500
_cell_length_b 5.72798900
_cell_length_c 8.38948400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33008500
_cell_length_b 5.72798900
_cell_length_c 8.38948400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.24756375,
4.5726536187,
7.49470358398
],
[
3.2475637500000003,
1.7086591187,
5.08952241602
],
[
1.08252125,
1.1553353813,
0.8947804160200001
],
[
1.0825212499999999,
4.0193298813,
3.29996158398
],
[
3.2475637500000003,
2.5925565572680003,
... | [
[
4.330085,
0,
2.651412367642984e-16
],
[
-3.5073816972006244e-16,
5.727989,
3.5073816972006244e-16
],
[
0,
0,
8.389484
]
] | [
50,
50,
50,
50,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.540674 | 0 | 0 | 62 | 62 | [
"Sn",
"Pd"
] |
mvc-11251 | mvc-11251 | Ti2ZnS4 | # generated using pymatgen
data_Ti2ZnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18283311
_cell_length_b 7.18283311
_cell_length_c 7.18283311
_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_Ti2ZnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15806000
_cell_length_b 10.15806000
_cell_length_c 10.15806000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.220515944403985,
2.1992845033835486,
10.774249665
],
[
7.2572686018046495,
5.13166384122828,
8.978541387499998
],
[
4.147010629602657,
5.1316638412282805,
10.774249665
],
[
7.2572686018046495,
5.13166384122828,
12.569957942499999
],
[
2.0735053... | [
[
6.220515944403985,
0,
3.591416555000001
],
[
2.0735053148013285,
5.864758675689464,
3.5914165550000003
],
[
0,
0,
7.182833109999999
]
] | [
22,
22,
22,
22,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.474471 | 0 | 0.04844 | 227 | 227 | [
"S",
"Ti",
"Zn"
] |
mp-1105612 | mp-1105612 | CsScUSe5 | # generated using pymatgen
data_CsScUSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15904300
_cell_length_b 10.71371900
_cell_length_c 11.04657300
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.85069825
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsScUSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15904300
_cell_length_b 21.69814400
_cell_length_c 10.71371900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.6479656335616811,
8.03528925,
3.380501656352945
],
[
3.4367180927858096,
2.67842975,
6.883129754790667
],
[
-3.280130420078545e-16,
5.3568595,
3.280130420078545e-16
],
[
0,
0,
0
],
[
1.565565324583287,
8.03528925,
8.167700169516891
],... | [
[
4.0846837263474916,
0,
-0.7829415888563884
],
[
-6.56026084015709e-16,
10.713719,
6.56026084015709e-16
],
[
0,
0,
11.046573
]
] | [
55,
55,
21,
21,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.573839 | 0 | 0 | 63 | 63 | [
"Cs",
"Sc",
"Se",
"U"
] |
mp-899 | mp-899 | InRh | # generated using pymatgen
data_InRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24363000
_cell_length_b 3.24363000
_cell_length_c 3.24363000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | # generated using pymatgen
data_InRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24363000
_cell_length_b 3.24363000
_cell_length_c 3.24363000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | [
[
0,
0,
0
],
[
1.621815,
1.621815,
1.6218150000000002
]
] | [
[
3.24363,
0,
1.9861505485591647e-16
],
[
-1.9861505485591647e-16,
3.24363,
1.9861505485591647e-16
],
[
0,
0,
3.24363
]
] | [
49,
45
] | [
1,
1,
1
] | -0.413827 | 0 | 0 | 221 | 221 | [
"In",
"Rh"
] |
mp-4030 | mp-4030 | Rb2Pt3S4 | # generated using pymatgen
data_Rb2Pt3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64424695
_cell_length_b 7.41475998
_cell_length_c 6.39664879
_cell_angle_alpha 77.10282454
_cell_angle_beta 56.73353669
_cell_angle_gamma 46.16363877
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2Pt3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50734600
_cell_length_b 11.01466800
_cell_length_c 13.32550600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.9558262931061425,
1.8004864960578757,
4.17430236450058
],
[
1.7859713251873308,
3.364227659919887,
0.38496720832900555
],
[
-1.7467388947865845,
2.5823570779888816,
-0.7138726012760137
],
[
-0.37584008563984833,
5.164714155977762,
5.273142175138778
]... | [
[
6.235275407866642,
0,
-1.427745204618388
],
[
-3.493477789573169,
5.164714155977763,
-1.4277452025520274
],
[
0,
0,
7.41475998
]
] | [
37,
37,
78,
78,
78,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.938435 | 1.4918 | 0 | 69 | 69 | [
"Rb",
"Pt",
"S"
] |
mp-6026 | mp-6026 | Na2Mg(CO3)2 | # generated using pymatgen
data_Na2Mg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24704537
_cell_length_b 6.24704537
_cell_length_c 6.24704528
_cell_angle_alpha 47.16290763
_cell_angle_beta 47.16290763
_cell_angle_gamma 47.16289868
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Na2Mg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99829043
_cell_length_b 4.99829043
_cell_length_c 16.62171632
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.293903881188,
0.8422893922484599,
3.2828017392202162
],
[
5.141027767142225,
3.34664206242497,
6.963399817035988
],
[
0,
0,
0
],
[
3.8028129466238236,
2.4755076881796287,
3.7821113490917107
],
[
2.6321187017064016,
1.7134237664938008,
6... | [
[
4.580894970806141,
0,
1.9995781381281017
],
[
1.8540366775240835,
4.18893145467343,
1.999578138128102
],
[
0,
0,
6.24704528
]
] | [
11,
11,
12,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.255875 | 4.4451 | 0 | 148 | 148 | [
"C",
"Mg",
"Na",
"O"
] |
mp-19394 | mp-19394 | LiV2O4 | # generated using pymatgen
data_LiV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92526633
_cell_length_b 5.92526633
_cell_length_c 5.92526633
_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_LiV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37959200
_cell_length_b 8.37959200
_cell_length_c 8.37959200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.131431165968591,
3.628469774648382,
8.887899495000001
],
[
0,
0,
0
],
[
5.131431165968589,
1.8142348873241898,
5.925266330000001
],
[
2.565715582984296,
1.8142348873241898,
7.406582912500001
],
[
3.4209541106457264,
4.233214737089778,
5... | [
[
5.13143116596859,
0,
2.962633165000001
],
[
1.7104770553228632,
4.837959699531176,
2.9626331650000006
],
[
0,
0,
5.92526633
]
] | [
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.481716 | 0 | 0.036068 | 227 | 227 | [
"Li",
"O",
"V"
] |
mp-1094559 | mp-1094559 | LiMg2 | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19966100
_cell_length_b 3.19966100
_cell_length_c 14.93782600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002071
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19966100
_cell_length_b 3.19966100
_cell_length_c 14.93782600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5998299992025684,
0.9236626662112641,
6.231060172858
],
[
2.5166313483500304e-16,
1.8473253324225285,
8.706765827142
],
[
1.5998299992025684,
0.9236626662112641,
1.2598114313619988
],
[
2.5166313483500304e-16,
1.8473253324225285,
3.757968638124
],
... | [
[
3.199659998405137,
0,
9.063899090106287e-16
],
[
-1.5998299992025682,
2.7709879986337924,
1.9592273010033097e-16
],
[
0,
0,
14.937826
]
] | [
3,
3,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.0054 | 0 | 0.051963 | 164 | 164 | [
"Li",
"Mg"
] |
mp-1219616 | mp-1219616 | Rb4TlSbCl12 | # generated using pymatgen
data_Rb4TlSbCl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49954100
_cell_length_b 7.49954100
_cell_length_c 10.38621700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Rb4TlSbCl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49954100
_cell_length_b 7.49954100
_cell_length_c 10.38621700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.7497705,
0,
8.168105338829001
],
[
-2.296072220181085e-16,
3.7497705,
2.218111661171
],
[
3.7497705,
0,
2.218111661171
],
[
-2.296072220181085e-16,
3.7497705,
8.168105338829001
],
[
0,
0,
0
],
[
3.7497704999999995,
3.7497705... | [
[
7.499541,
0,
4.59214444036217e-16
],
[
-4.59214444036217e-16,
7.499541,
4.59214444036217e-16
],
[
0,
0,
10.386217
]
] | [
37,
37,
37,
37,
81,
51,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.707378 | 0.9368 | 0 | 123 | 123 | [
"Cl",
"Rb",
"Sb",
"Tl"
] |
mp-776199 | mp-776199 | AgClO3 | # generated using pymatgen
data_AgClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41686000
_cell_length_b 6.96727500
_cell_length_c 8.84305567
_cell_angle_alpha 67.81934874
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96727500
_cell_length_b 5.41686000
_cell_length_c 8.84305567
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.18065126
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9928758431999993,
4.465481197962452,
-0.2619197712750208
],
[
1.2844458432000003,
1.9862024131497937,
2.053105516787299
],
[
4.1324141567999995,
4.465481197962452,
4.1596080637249795
],
[
1.4239841568000002,
1.9862024131497937,
6.4746333517873005
],
... | [
[
5.41686,
0,
3.3168701302146656e-16
],
[
-3.9505168417300247e-16,
6.451683611112246,
-2.630342089487722
],
[
0,
0,
8.84305567
]
] | [
47,
47,
47,
47,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.399002 | 3.1127 | 0.048605 | 14 | 14 | [
"Ag",
"Cl",
"O"
] |
mp-11582 | mp-11582 | LiGaSe2 | # generated using pymatgen
data_LiGaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66225700
_cell_length_b 6.96638700
_cell_length_c 8.36314300
_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_LiGaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66225700
_cell_length_b 6.96638700
_cell_length_c 8.36314300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7942676172829997,
6.347932061301,
5.1988893039490005
],
[
4.125396117283,
0.6184549386989999,
3.164253696051001
],
[
4.125396117283,
4.101648438699,
1.0173178039490005
],
[
0.7942676172829999,
2.864738561301,
7.345825196051002
],
[
4.1465621077... | [
[
6.662257,
0,
4.079455855073524e-16
],
[
-4.2656817705858665e-16,
6.966387,
4.2656817705858665e-16
],
[
0,
0,
8.363143
]
] | [
3,
3,
3,
3,
31,
31,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.146524 | 2.068 | 0 | 33 | 33 | [
"Li",
"Ga",
"Se"
] |
mp-1860 | mp-1860 | LaSi | # generated using pymatgen
data_LaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00704300
_cell_length_b 6.05213500
_cell_length_c 8.45546300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00704300
_cell_length_b 6.05213500
_cell_length_c 8.45546300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
1.0017607499999999,
2.340965818,
5.747398043138
],
[
3.00528225,
3.711169182,
2.7080649568620005
],
[
3.00528225,
5.367033318,
6.935796456862
],
[
1.00176075,
0.685101682,
1.519666543138
],
[
1.0017607499999999,
5.345542186615,
4.50951825... | [
[
4.007043,
0,
2.453606191997904e-16
],
[
-3.7058638778788333e-16,
6.052135,
3.7058638778788333e-16
],
[
0,
0,
8.455463
]
] | [
57,
57,
57,
57,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.702895 | 0 | 0.012424 | 62 | 62 | [
"La",
"Si"
] |
mp-9488 | mp-9488 | SmOF | # generated using pymatgen
data_SmOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92089908
_cell_length_b 6.92089908
_cell_length_c 6.92089881
_cell_angle_alpha 32.96597502
_cell_angle_beta 32.96597502
_cell_angle_gamma 32.96597339
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | # generated using pymatgen
data_SmOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92734206
_cell_length_b 3.92734206
_cell_length_c 19.61676676
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.1608824869648195,
2.542618088930737,
6.70046184587382
],
[
1.323177554664101,
0.8085628940244877,
2.4490510160696557
],
[
4.814834710688901,
2.942233016424215,
4.490346658620092
],
[
0.6692253309400187,
0.408947966531009,
4.659166203323385
],
[
... | [
[
3.765944228105396,
0,
1.1143070259717394
],
[
1.718115813523524,
3.3511809829552246,
1.1143070259717394
],
[
0,
0,
6.92089881
]
] | [
62,
62,
8,
8,
9,
9
] | [
1,
1,
1
] | -4.20135 | 4.6628 | 0 | 166 | 166 | [
"F",
"O",
"Sm"
] |
mp-1105081 | mp-1105081 | Tm5Ir2 | # generated using pymatgen
data_Tm5Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44462900
_cell_length_b 7.16551900
_cell_length_c 8.35036327
_cell_angle_alpha 96.42333846
_cell_angle_beta 112.69894654
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm5Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.40717485
_cell_length_b 6.44462900
_cell_length_c 7.16551900
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.96519475
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.659728040463061,
0.5750282888928252,
4.809868881704028
],
[
5.625134443873928,
2.981290446065153,
-1.232480827080809
],
[
0.9504199149320081,
6.537609181023131,
0.2519489506757078
],
[
-0.014986488478859548,
4.131347023850803,
6.2942986594605435
],
... | [
[
5.945461177059294,
0,
-2.4869126119994074
],
[
-0.33531322166422495,
7.112637469915956,
-0.8016332105680772
],
[
0,
0,
8.35036365494722
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.716267 | 0 | 0 | 15 | 15 | [
"Ir",
"Tm"
] |
mp-30744 | mp-30744 | IrW | # generated using pymatgen
data_IrW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.78232700
_cell_length_b 4.49558200
_cell_length_c 4.86641600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrW... | # generated using pymatgen
data_IrW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.78232700
_cell_length_b 4.49558200
_cell_length_c 4.86641600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrW... | [
[
1.3911635,
1.1238955,
1.5787675451360001
],
[
1.3911634999999998,
3.3716865,
3.2876484548640006
],
[
-6.88187513325557e-17,
1.1238955,
4.027776797888
],
[
-2.064562539976671e-16,
3.3716865,
0.8386392021120003
]
] | [
[
2.782327,
0,
1.7036839273656288e-16
],
[
-2.752750053302228e-16,
4.495582,
2.752750053302228e-16
],
[
0,
0,
4.866416
]
] | [
77,
77,
74,
74
] | [
1,
1,
1
] | -0.308219 | 0 | 0 | 51 | 51 | [
"Ir",
"W"
] |
mp-1105143 | mp-1105143 | NaIn(GeO3)2 | # generated using pymatgen
data_NaIn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00410610
_cell_length_b 7.00410610
_cell_length_c 5.69946717
_cell_angle_alpha 76.93192512
_cell_angle_beta 76.93192512
_cell_angle_gamma 83.58568861
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_NaIn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44395201
_cell_length_b 9.33562400
_cell_length_c 5.69946717
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.65434098
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.8263273108502138,
2.0667400724166054,
5.437767946186613
],
[
5.169699751134236,
4.742049782023023,
3.63751534274757
],
[
2.6848438696527617,
6.114381803554892,
1.7391784957775964
],
[
4.311183192331687,
0.6944080508847353,
7.3361047931565855
],
[
... | [
[
5.551862972442033,
0,
1.2886983964973784
],
[
1.4441640895424148,
6.808789854439627,
0.7824787924368037
],
[
0,
0,
7.0041061
]
] | [
11,
11,
49,
49,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.12757 | 2.3618 | 0 | 15 | 15 | [
"Ge",
"In",
"Na",
"O"
] |
mp-1218163 | mp-1218163 | SrLaFeCoO6 | # generated using pymatgen
data_SrLaFeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54358032
_cell_length_b 7.73210587
_cell_length_c 5.54630563
_cell_angle_alpha 89.99964468
_cell_angle_beta 90.81322956
_cell_angle_gamma 89.99974166
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrLaFeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80505951
_cell_length_b 7.80505951
_cell_length_c 7.80505951
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.504218488240956,
2.7726461093313435,
1.9299448883696375
],
[
2.6930738839326107,
5.545552868770272,
5.802644402582161
],
[
5.50417045202669,
2.772124809116171,
5.800946367643313
],
[
2.693073896155371,
5.544770918447515,
1.9353775220608251
],
[
... | [
[
5.54358031994365,
0,
0.0000249953583327575
],
[
-0.07871903120530636,
5.5457469699142194,
0.0000343954359850863
],
[
0,
0,
7.732105870000001
]
] | [
38,
38,
57,
57,
26,
26,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.405434 | 0 | 0.023743 | 216 | 216 | [
"Co",
"Fe",
"La",
"O",
"Sr"
] |
mp-1103545 | mp-1103545 | Hf(CoGe)6 | # generated using pymatgen
data_Hf(CoGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04656400
_cell_length_b 5.04656346
_cell_length_c 7.79660900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000355
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Hf(CoGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04656373
_cell_length_b 5.04656373
_cell_length_c 7.79660900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.5232817296051673,
2.840720118360367e-16,
1.941386827436
],
[
1.261641134802598,
2.1852262350836837,
1.9413868274360009
],
[
3.7849228644077653,
2.1852262350836837,
1.9413868274360015
],
[
2.5232817296051673,
2.840720118360367e-... | [
[
5.046563459210335,
0,
1.4295750788802547e-15
],
[
-2.5232811896051386,
4.3704524701673675,
3.090128893991496e-16
],
[
0,
0,
7.796609
]
] | [
72,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.315798 | 0 | 0.020467 | 191 | 191 | [
"Co",
"Ge",
"Hf"
] |
mp-1224729 | mp-1224729 | Hf10(InSb)3 | # generated using pymatgen
data_Hf10(InSb)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74874906
_cell_length_b 8.48061829
_cell_length_c 8.48061872
_cell_angle_alpha 59.97142906
_cell_angle_beta 89.99145289
_cell_angle_gamma 90.00855572
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Hf10(InSb)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47878709
_cell_length_b 8.47878709
_cell_length_c 5.74874906
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.875185538326861,
2.446995557931582,
4.23977376206815
],
[
2.8758185966070204,
4.894877088616204,
8.478606174302614
],
[
5.749152570992215,
4.894877088616203,
8.480482595146698
],
[
5.748519951342051,
2.448691632842788,
4.239222466713787
],
[
4.... | [
[
5.748748995906909,
0,
0.000858434731893065
],
[
0.0018988311520393639,
7.342315632924306,
4.2366471054877834
],
[
0,
0,
8.48061829
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
49,
49,
49,
51,
51,
51
] | [
1,
1,
1
] | -0.342173 | 0 | 0.004801 | 189 | 189 | [
"Hf",
"In",
"Sb"
] |
mp-1227592 | mp-1227592 | Bi3PbWClO8 | # generated using pymatgen
data_Bi3PbWClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88359700
_cell_length_b 3.88359700
_cell_length_c 14.96807500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Bi3PbWClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88359700
_cell_length_b 3.88359700
_cell_length_c 14.96807500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.9417984999999998,
1.9417985,
11.948310772975
],
[
1.9417984999999998,
1.9417985,
2.9175472428500004
],
[
0,
0,
5.4697537111
],
[
0,
0,
9.415458025700001
],
[
0,
0,
0.06475189245
],
[
1.9417984999999998,
1.9417985,
7.0593... | [
[
3.883597,
0,
2.3780173176141317e-16
],
[
-2.3780173176141317e-16,
3.883597,
2.3780173176141317e-16
],
[
0,
0,
14.968075
]
] | [
83,
83,
83,
82,
74,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.815267 | 1.1081 | 0.042474 | 99 | 99 | [
"Bi",
"Cl",
"O",
"Pb",
"W"
] |
mp-1187078 | mp-1187078 | SmGdAg2 | # generated using pymatgen
data_SmGdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21744820
_cell_length_b 5.21744820
_cell_length_c 5.21744820
_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_SmGdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37858601
_cell_length_b 7.37858601
_cell_length_c 7.37858601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.012295122752928,
2.1300143082337604,
5.217448199999999
],
[
1.5061475613764639,
1.0650071541168797,
2.6087241
],
[
4.518442684129392,
3.1950214623506397,
7.8261723
]
] | [
[
4.5184426841293925,
0,
2.6087240999999994
],
[
1.5061475613764634,
4.260028616467519,
2.6087240999999994
],
[
0,
0,
5.2174482
]
] | [
62,
64,
47,
47
] | [
1,
1,
1
] | -0.297263 | 0 | 0 | 225 | 225 | [
"Ag",
"Gd",
"Sm"
] |
mp-1228684 | mp-1228684 | B2Pt3 | # generated using pymatgen
data_B2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16543656
_cell_length_b 3.16543656
_cell_length_c 7.36796594
_cell_angle_alpha 90.22069862
_cell_angle_beta 89.77930138
_cell_angle_gamma 119.91538817
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_B2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16543656
_cell_length_b 3.16543656
_cell_length_c 7.36796594
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.001807481555507511,
0.0010453405423343808,
2.4517073255445085
],
[
0.0016793923114163545,
0.0009712612913026935,
5.307405010047118
],
[
1.5779408860503261,
0.9125877808098717,
6.35422860952012
],
[
3.1634153172716397,
1.8295325190507856,
1.300740590706... | [
[
3.1654130768121735,
0,
0.012192970561821977
],
[
1.5786330006357057,
2.7436759641323207,
0.012192970561821274
],
[
0,
0,
7.36796594
]
] | [
5,
5,
78,
78,
78
] | [
1,
1,
1
] | -0.099465 | 0 | 0.058686 | 156 | 156 | [
"B",
"Pt"
] |
mp-1103879 | mp-1103879 | Ca2Ni10H | # generated using pymatgen
data_Ca2Ni10H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98106403
_cell_length_b 4.98308905
_cell_length_c 7.91419700
_cell_angle_alpha 90.00038123
_cell_angle_beta 90.00000078
_cell_angle_gamma 119.98655691
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2Ni10H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98207654
_cell_length_b 4.98207654
_cell_length_c 7.91419700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4905345890963484,
4.315966899762295,
0.0005365990644510889
],
[
1.5041926167731433e-12,
0.00007768919104711539,
3.9453142600695803
],
[
2.490532042855418,
1.4386887230947294,
0.09620970989502056
],
[
5.571083773897707e-8,
2.877377446189459,
0.028350269... | [
[
4.981064029999998,
0,
-6.781005383194792e-8
],
[
-2.4905319314337424,
4.316066169284189,
-0.000033156072830664865
],
[
0,
0,
7.914197
]
] | [
20,
20,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
1
] | [
1,
1,
1
] | -0.109218 | 0 | 0.048654 | 156 | 156 | [
"Ca",
"H",
"Ni"
] |
mp-1639 | mp-1639 | BN | # generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56397060
_cell_length_b 2.56397060
_cell_length_c 2.56397060
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
_... | # generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62600200
_cell_length_b 3.62600200
_cell_length_c 3.62600200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
_... | [
[
0,
0,
0
],
[
2.220463674156429,
1.5701049213744072,
3.8459559
]
] | [
[
2.220463674156429,
0,
1.2819853
],
[
0.740154558052143,
2.0934732284992097,
1.2819853
],
[
0,
0,
2.5639705999999998
]
] | [
5,
7
] | [
1,
1,
1
] | -1.384026 | 4.6482 | 0.077354 | 216 | 216 | [
"B",
"N"
] |
mp-24153 | mp-24153 | LaH2 | # generated using pymatgen
data_LaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99879209
_cell_length_b 3.99879209
_cell_length_c 3.99879209
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65514601
_cell_length_b 5.65514601
_cell_length_c 5.65514601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
0,
0,
0
],
[
3.4630555343922698,
2.4487500519943772,
5.9981881349999995
],
[
1.1543518447974248,
0.8162500173314597,
1.9993960450000008
]
] | [
[
3.4630555343922698,
0,
1.9993960449999997
],
[
1.1543518447974224,
3.265000069325836,
1.9993960450000003
],
[
0,
0,
3.9987920899999994
]
] | [
57,
1,
1
] | [
1,
1,
1
] | -0.744546 | 0 | 0 | 225 | 225 | [
"H",
"La"
] |
mp-569125 | mp-569125 | Mg3In | # generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49693500
_cell_length_b 4.49693500
_cell_length_c 4.49693500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49693500
_cell_length_b 4.49693500
_cell_length_c 4.49693500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
2.2484675,
2.2484675,
2.753578526861851e-16
],
[
2.2484675,
0,
2.2484675
],
[
-1.3767892634309256e-16,
2.2484675,
2.2484675
],
[
0,
0,
0
]
] | [
[
4.496935,
0,
2.753578526861851e-16
],
[
-2.753578526861851e-16,
4.496935,
2.753578526861851e-16
],
[
0,
0,
4.496935
]
] | [
12,
12,
12,
49
] | [
1,
1,
1
] | -0.082324 | 0 | 0 | 221 | 221 | [
"Mg",
"In"
] |
mp-1218012 | mp-1218012 | TaFe(PbO3)2 | # generated using pymatgen
data_TaFe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62801702
_cell_length_b 5.62801702
_cell_length_c 5.62801702
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TaFe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95921800
_cell_length_b 7.95921800
_cell_length_c 7.95921800
_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
],
[
3.2493371415007943,
2.2976283271165254,
5.628017019999998
],
[
1.6246685707503976,
1.1488141635582625,
2.81400851
],
[
4.874005712251193,
3.4464424906747873,
8.442025529999999
],
[
4.051501001623097,
1.1631973168860117,
7.017... | [
[
4.8740057122511935,
0,
2.8140085099999994
],
[
1.624668570750397,
4.59525665423305,
2.8140085099999994
],
[
0,
0,
5.62801702
]
] | [
73,
26,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.164531 | 2.2213 | 0.055544 | 225 | 225 | [
"Fe",
"O",
"Pb",
"Ta"
] |
mp-3956 | mp-3956 | Sr3UO6 | # generated using pymatgen
data_Sr3UO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28418800
_cell_length_b 6.05300600
_cell_length_c 10.58074723
_cell_angle_alpha 55.43847029
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3UO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05300600
_cell_length_b 6.28418800
_cell_length_c 10.58074723
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.56152971
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.026451881532658,
3.142094,
0.017590275052849512
],
[
-3.8479553597201037e-16,
6.284188,
4.356788587535882
],
[
3.1142431977121574,
0.3068003423480001,
6.6157161955147945
],
[
5.965112446885816,
3.4488943423480003,
6.5074203922514
],
[
0.0877913... | [
[
6.052903763065316,
0,
0.03518055010569852
],
[
-3.8479553597201037e-16,
6.284188,
3.8479553597201037e-16
],
[
0,
0,
8.713577175071764
]
] | [
38,
38,
38,
38,
38,
38,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.534793 | 2.216 | 0 | 14 | 14 | [
"O",
"Sr",
"U"
] |
mp-1105332 | mp-1105332 | TbCrTeO6 | # generated using pymatgen
data_TbCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19632916
_cell_length_b 5.19687632
_cell_length_c 9.84851201
_cell_angle_alpha 89.99620483
_cell_angle_beta 90.00189832
_cell_angle_gamma 120.00348517
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TbCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19660274
_cell_length_b 5.19660274
_cell_length_c 9.84851201
_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
],
[
0,
0,
4.924256005
],
[
2.5980550984219395,
1.500661875974142,
2.4623001215584948
],
[
0.0008012474787844059,
3.000057620011425,
7.386556139399813
],
[
2.5980836722125007,
1.5006123708154735,
7.386556124664686
],
[
0.0... | [
[
5.196329008020286,
0,
0.00017206735999830694
],
[
-2.597617323736654,
4.500468969879577,
0.00017216443607233868
],
[
0,
0,
9.84851201
]
] | [
65,
65,
24,
24,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.541608 | 2.6927 | 0 | 163 | 163 | [
"Cr",
"O",
"Tb",
"Te"
] |
mp-11168 | mp-11168 | Ca(PIr)2 | # generated using pymatgen
data_Ca(PIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66995434
_cell_length_b 6.66995434
_cell_length_c 7.10429200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000338
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca(PIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66995434
_cell_length_b 6.66995434
_cell_length_c 7.10429200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7061280200376271,
5.776349998890967,
3.5521460000000014
],
[
1.3144244897913906,
2.2766501541128923,
5.920240965236001
],
[
-2.020552509829019,
3.4996998447780743,
1.1840510347640003
],
[
-0.35674248964939465,
1.9613018786234377,
3.2450487697160004
]... | [
[
6.669953999240819,
0,
1.8894441914110783e-15
],
[
-3.33497699962041,
5.776349998890968,
4.0841691164699987e-16
],
[
0,
0,
7.104292
]
] | [
20,
20,
20,
15,
15,
15,
15,
15,
15,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.896517 | 0.5198 | 0 | 154 | 154 | [
"Ca",
"Ir",
"P"
] |
mp-1212127 | mp-1212127 | HoAl3Ni2 | # generated using pymatgen
data_HoAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95324781
_cell_length_b 8.95324781
_cell_length_c 4.00340200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999863
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_HoAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95324781
_cell_length_b 8.95324781
_cell_length_c 4.00340200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.001701000000002,
5.169160104585328,
-1.2359984159628052e-7
],
[
2.001701000000001,
2.584580052292664,
4.476623843200081
],
[
0,
0,
0
],
[
1.4842863432118008e-15,
3.8768700784389956,
2.238311859800121
],
[
4.003402,
1.7737224364078707e-16,
... | [
[
4.003402,
0,
2.4513767225000564e-16
],
[
2.9685726864236012e-15,
7.753740156877991,
-4.476624090399761
],
[
0,
0,
8.95324781
]
] | [
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13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.654092 | 0 | 0 | 191 | 191 | [
"Al",
"Ho",
"Ni"
] |
mp-558997 | mp-558997 | SmMoClO4 | # generated using pymatgen
data_SmMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43232448
_cell_length_b 6.43232448
_cell_length_c 7.00646969
_cell_angle_alpha 76.38562807
_cell_angle_beta 76.38562807
_cell_angle_gamma 71.06176811
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.46928200
_cell_length_b 7.47618400
_cell_length_c 7.00646969
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.81258704
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7811555657227756,
1.3287303297567212,
6.88476869497953
],
[
6.251692647554284,
4.663721570974428,
3.1498580968943806
],
[
5.120490896464182,
3.819852509409667,
7.056809350774563
],
[
2.912357316812877,
2.1725993913214823,
2.977817441099347
],
[
... | [
[
6.251588946627883,
0,
1.5140785509369554
],
[
1.781259266649177,
5.992451900731149,
1.5140785509369554
],
[
0,
0,
7.00646969
]
] | [
62,
62,
42,
42,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.681251 | 2.9808 | 0 | 12 | 12 | [
"Cl",
"Mo",
"O",
"Sm"
] |
mp-977012 | mp-977012 | H6PbCBr3N | # generated using pymatgen
data_H6PbCBr3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05968000
_cell_length_b 6.03853100
_cell_length_c 6.12817881
_cell_angle_alpha 89.92820470
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_H6PbCBr3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03853100
_cell_length_b 6.05968000
_cell_length_c 6.12817881
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.07179530
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3179566642891036,
0.8356238123199999,
0.19658885335093415
],
[
1.0735654295251602,
6.05968,
4.912247131192168
],
[
4.982357823867248,
0.8971719820799998,
5.756809778254169
],
[
5.249538456733561,
1.0433965276199776e-33,
1.1604221602956935
],
[
... | [
[
6.038526259239539,
0,
0.007566666077917272
],
[
-3.710483857928617e-16,
6.05968,
3.710483857928617e-16
],
[
0,
0,
6.12817881
]
] | [
1,
1,
1,
1,
1,
1,
82,
6,
35,
35,
35,
7
] | [
1,
1,
1
] | -0.686952 | 2.8532 | 0.034588 | 6 | 6 | [
"H",
"Pb",
"C",
"Br",
"N"
] |
mp-1184106 | mp-1184106 | Er2AlCd | # generated using pymatgen
data_Er2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14777697
_cell_length_b 5.14777697
_cell_length_c 5.14777697
_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_Er2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28005601
_cell_length_b 7.28005601
_cell_length_c 7.28005601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4860352096788296,
1.050785573845872,
2.5738884850000012
],
[
4.458105629036484,
3.152356721537617,
7.721665454999999
],
[
2.972070419357657,
2.101571147691744,
5.14777697
],
[
0,
0,
0
]
] | [
[
4.458105629036484,
0,
2.5738884849999994
],
[
1.4860352096788272,
4.20314229538349,
2.5738884849999994
],
[
0,
0,
5.14777697
]
] | [
68,
68,
13,
48
] | [
1,
1,
1
] | -0.346614 | 0 | 0.017902 | 225 | 225 | [
"Al",
"Cd",
"Er"
] |
mp-1189528 | mp-1189528 | Ca2ScSbO6 | # generated using pymatgen
data_Ca2ScSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69660100
_cell_length_b 5.55062900
_cell_length_c 9.68396017
_cell_angle_alpha 55.05596016
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2ScSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55062900
_cell_length_b 5.69660100
_cell_length_c 9.68396017
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.94403984
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.85044192160894,
3.122796915786,
1.9832593014649904
],
[
0.07512775450354318,
5.422104584214001,
5.950928947163921
],
[
2.700186412601854,
2.573804084214,
5.9575173044511995
],
[
5.475500579707252,
0.27449641578600004,
1.989847658752267
],
[
5.5... | [
[
5.550628334210795,
0,
0.0027186572591624773
],
[
-3.488162090334806e-16,
5.696601,
3.488162090334806e-16
],
[
0,
0,
7.9380579486570255
]
] | [
20,
20,
20,
20,
21,
21,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.127502 | 3.6482 | 0 | 14 | 14 | [
"Ca",
"O",
"Sb",
"Sc"
] |
mp-23582 | mp-23582 | KLi6BiO6 | # generated using pymatgen
data_KLi6BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52959372
_cell_length_b 5.52959372
_cell_length_c 5.52959442
_cell_angle_alpha 101.57625871
_cell_angle_beta 101.57625871
_cell_angle_gamma 101.57625835
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_KLi6BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56880829
_cell_length_b 8.56880829
_cell_length_c 7.41041513
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0285711542497014,
2.6218121722244847,
1.6551625597170792
],
[
2.196158003302221,
5.243624344448969,
0.06155817578101278
],
[
-0.4672017508199136,
1.8013842200433101,
3.248766943653146
],
[
3.0889273497696927,
1.8013842200433101,
-1.1096346502829204
]... | [
[
5.417113405786788,
0,
-1.1096346502829204
],
[
-1.3599710972873849,
5.243624344448969,
-1.1096346502829206
],
[
0,
0,
5.52959442
]
] | [
19,
3,
3,
3,
3,
3,
3,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.986697 | 1.433 | 0 | 166 | 166 | [
"Bi",
"K",
"Li",
"O"
] |
mp-504676 | mp-504676 | AlTl2F5 | # generated using pymatgen
data_AlTl2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43957834
_cell_length_b 6.43957834
_cell_length_c 7.51786900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 96.43241344
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlTl2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58166000
_cell_length_b 9.60353000
_cell_length_c 7.51786900
_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,
3.7589345
],
[
0,
0,
0
],
[
5.642217936162773,
3.3475294086963467,
5.638401750000001
],
[
0.0759272946786496,
3.051509852474579,
1.8794672500000003
],
[
2.6943517680594,
5.981725915753663,
1.8794672499999998
],
[
3.023793462... | [
[
6.439578339999999,
0,
3.9431045009698124e-16
],
[
-0.7214331091585763,
6.399039261170925,
3.943104500969813e-16
],
[
0,
0,
7.517869
]
] | [
13,
13,
81,
81,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.971167 | 4.2678 | 0.00448 | 63 | 63 | [
"Al",
"F",
"Tl"
] |
mp-1211589 | mp-1211589 | KCaCl3 | # generated using pymatgen
data_KCaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39352300
_cell_length_b 5.39352300
_cell_length_c 5.39352300
_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_KCaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39352300
_cell_length_b 5.39352300
_cell_length_c 5.39352300
_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
],
[
2.6967615,
2.6967615,
2.6967615000000005
],
[
-1.6512901695194075e-16,
2.6967615,
2.6967615
],
[
2.6967615,
0,
2.6967615
],
[
2.6967615,
2.6967615,
3.302580339038815e-16
]
] | [
[
5.393523,
0,
3.302580339038815e-16
],
[
-3.302580339038815e-16,
5.393523,
3.302580339038815e-16
],
[
0,
0,
5.393523
]
] | [
19,
20,
17,
17,
17
] | [
1,
1,
1
] | -2.565243 | 4.8166 | 0.045733 | 221 | 221 | [
"Ca",
"Cl",
"K"
] |
mp-1207919 | mp-1207919 | UGeI6 | # generated using pymatgen
data_UGeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51306958
_cell_length_b 7.51306958
_cell_length_c 13.75476900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999634
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UGeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51306958
_cell_length_b 7.51306958
_cell_length_c 13.75476900
_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,
6.8773845
],
[
0,
0,
0
],
[
2.063406297596412e-15,
4.337672664465428,
3.438692250000001
],
[
3.756534997814812,
2.168836332232714,
10.31607675
],
[
1.2547953853200822,
2.1312460609224564,
5.146264292736001
],
[
2.50173961249... | [
[
7.51306999562962,
0,
2.1282795150495776e-15
],
[
-3.756534997814808,
6.506508996698143,
4.600428306459175e-16
],
[
0,
0,
13.754769
]
] | [
92,
92,
32,
32,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.885703 | 0.0731 | 0.055886 | 163 | 163 | [
"Ge",
"I",
"U"
] |
mp-1218124 | mp-1218124 | SrNdMn2O5 | # generated using pymatgen
data_SrNdMn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01430683
_cell_length_b 9.01430683
_cell_length_c 5.48978256
_cell_angle_alpha 72.28196545
_cell_angle_beta 72.28196545
_cell_angle_gamma 128.02995459
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrNdMn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89898800
_cell_length_b 16.20607599
_cell_length_c 5.48978256
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.99598975
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.405647118294465,
1.998672661882698,
0.3386816139057398
],
[
3.124185400878251,
0.5222396539541593,
5.341997542825455
],
[
0.2259802192988442,
3.3925093314822923,
5.1230066176805185
],
[
1.5530812665483265,
4.921525582522798,
0.2625423512058912
],
[... | [
[
5.229378764329892,
0,
-1.6707214894337465
],
[
-0.5751538170253051,
5.362353978377234,
-1.7901109707816816
],
[
0,
0,
9.01430683
]
] | [
38,
38,
60,
60,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.730635 | 0 | 0.047292 | 8 | 8 | [
"Mn",
"Nd",
"O",
"Sr"
] |
mp-20383 | mp-20383 | TbSiIr | # generated using pymatgen
data_TbSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26600400
_cell_length_b 6.92696200
_cell_length_c 7.41592800
_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_TbSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26600400
_cell_length_b 6.92696200
_cell_length_c 7.41592800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.199503,
3.4754577172979997,
6.033851162352001
],
[
1.0665009999999995,
6.914985282702,
2.3258871623520005
],
[
3.199503,
0.011976717298,
5.090040837648001
],
[
1.0665009999999997,
3.451504282702,
1.3820768376480004
],
[
1.0665009999999995,
... | [
[
4.266004,
0,
2.6121740718749024e-16
],
[
-4.241540920557674e-16,
6.926962,
4.241540920557674e-16
],
[
0,
0,
7.415928
]
] | [
65,
65,
65,
65,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -1.049806 | 0 | 0 | 62 | 62 | [
"Ir",
"Si",
"Tb"
] |
mp-1190065 | mp-1190065 | Nd2Ga2Co15 | # generated using pymatgen
data_Nd2Ga2Co15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37114139
_cell_length_b 6.37114139
_cell_length_c 6.37114144
_cell_angle_alpha 83.12425809
_cell_angle_beta 83.12425809
_cell_angle_gamma 83.12426395
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd2Ga2Co15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45363578
_cell_length_b 8.45363578
_cell_length_c 12.28540254
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.459376183749378,
2.2090903419560526,
2.7737528999086973
],
[
4.542227145273874,
4.079973687594943,
5.122850176193828
],
[
0.7485134054925587,
0.6723386791431785,
0.8441942484538167
],
[
6.253089923530693,
5.616725350407818,
7.0524088276487085
],
[
... | [
[
6.32532088597614,
0,
0.7627308180512625
],
[
0.6762824430471124,
6.289064029550996,
0.7627308180512625
],
[
0,
0,
6.37114144
]
] | [
60,
60,
31,
31,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.0817 | 0 | 0.053519 | 166 | 166 | [
"Co",
"Ga",
"Nd"
] |
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