Dataset Viewer
material_id
stringlengths 4
10
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
17.9
| pretty_formula
stringlengths 1
18
| e_above_hull
float64 0
0.08
| elements
stringlengths 5
40
| cif
stringlengths 692
1.73k
| spacegroup.number
int64 1
229
| atomic_numbers
sequencelengths 1
20
| natoms
int64 1
20
| positions
sequencelengths 1
20
| cell
sequencelengths 3
3
| pbc
sequencelengths 3
3
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1221227 | -1.63746 | 0.2133 | Na3MnCoNiO6 | 0.043001 | ['Co', 'Mn', 'Na', 'Ni', 'O'] | # generated using pymatgen
data_Na3MnCoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97762755
_cell_length_b 7.97762755
_cell_length_c 5.63711369
_cell_angle_alpha 72.48857871
_cell_angle_beta 72.48857871
_cell_angle_gamma 21.88936910
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3MnCoNiO6
_chemical_formula_sum 'Na3 Mn1 Co1 Ni1 O6'
_cell_volume 127.31533261
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.33348900 0.33348900 0.00178500 1
Na Na1 1 0.99987700 0.99987700 0.99972500 1
Na Na2 1 0.66797500 0.66797500 0.99566200 1
Mn Mn3 1 0.50017700 0.50017700 0.50073300 1
Co Co4 1 0.82626400 0.82626400 0.49349200 1
Ni Ni5 1 0.16703600 0.16703600 0.50580000 1
O O6 1 0.92768300 0.92768300 0.69008100 1
O O7 1 0.58132100 0.58132100 0.69828000 1
O O8 1 0.25880500 0.25880500 0.71081800 1
O O9 1 0.07075400 0.07075400 0.30547000 1
O O10 1 0.75122900 0.75122900 0.29142500 1
O O11 1 0.41538900 0.41538900 0.30672800 1
| 8 | [
11,
11,
11,
25,
27,
28,
8,
8,
8,
8,
8,
8
] | 12 | [
[
0.333489,
0.333489,
0.001785
],
[
0.999877,
0.999877,
0.999725
],
[
0.667975,
0.667975,
0.995662
],
[
0.500177,
0.500177,
0.500733
],
[
0.826264,
0.826264,
0.493492
],
[
0.167036,
0.167036,
0.5058
],
[
0.927683,
0.927683,
0.690081
],
[
0.581321,
0.581321,
0.69828
],
[
0.258805,
0.258805,
0.710818
],
[
0.070754,
0.070754,
0.30547
],
[
0.751229,
0.751229,
0.291425
],
[
0.415389,
0.415389,
0.306728
]
] | [
[
7.607920271664841,
0,
2.400435474348391
],
[
7.00482762372816,
2.968642925961915,
2.400435474348391
],
[
0,
0,
5.63711369
]
] | [
true,
true,
true
] |
mp-974729 | -0.314759 | 0 | Nd(Al2Cu)4 | 0 | ['Al', 'Cu', 'Nd'] | # generated using pymatgen
data_Nd(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80986360
_cell_length_b 6.80986360
_cell_length_c 6.80986360
_cell_angle_alpha 98.37904047
_cell_angle_beta 98.37904047
_cell_angle_gamma 135.11768988
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Al2Cu)4
_chemical_formula_sum 'Nd1 Al8 Cu4'
_cell_volume 205.97104146
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.27877800 0.50000000 0.77877800 1
Al Al2 1 0.50000000 0.72122200 0.22122200 1
Al Al3 1 0.65106000 0.00000000 0.65106000 1
Al Al4 1 0.00000000 0.34894000 0.34894000 1
Al Al5 1 0.00000000 0.65106000 0.65106000 1
Al Al6 1 0.34894000 0.00000000 0.34894000 1
Al Al7 1 0.72122200 0.50000000 0.22122200 1
Al Al8 1 0.50000000 0.27877800 0.77877800 1
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1
| 139 | [
60,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | 13 | [
[
0,
0,
0
],
[
0.278778,
0.5,
0.778778
],
[
0.5,
0.721222,
0.221222
],
[
0.65106,
0,
0.65106
],
[
0,
0.34894,
0.34894
],
[
0,
0.65106,
0.65106
],
[
0.34894,
0,
0.34894
],
[
0.721222,
0.5,
0.221222
],
[
0.5,
0.278778,
0.778778
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | [
[
6.737173112560115,
0,
-0.992341021021505
],
[
-5.023407947819685,
4.489418017781923,
-0.992341021021505
],
[
0,
0,
6.8098636
]
] | [
true,
true,
true
] |
mp-1185360 | -0.193761 | 0 | LiMnIr2 | 0.018075 | ['Ir', 'Li', 'Mn'] | # generated using pymatgen
data_LiMnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16442336
_cell_length_b 4.16442336
_cell_length_c 4.16442336
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnIr2
_chemical_formula_sum 'Li1 Mn1 Ir2'
_cell_volume 51.06809118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
| 225 | [
3,
25,
77,
77
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
3.606496421873348,
0,
2.0822116800000003
],
[
1.202165473957783,
3.400237434975552,
2.0822116800000003
],
[
0,
0,
4.16442336
]
] | [
true,
true,
true
] |
mp-1188861 | -0.584694 | 3.8556 | LiCSN | 0.048847 | ['C', 'Li', 'N', 'S'] | # generated using pymatgen
data_LiCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85878300
_cell_length_b 5.34539600
_cell_length_c 12.34309100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCSN
_chemical_formula_sum 'Li4 C4 S4 N4'
_cell_volume 254.59752165
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.43864100 0.90123400 1
Li Li1 1 0.25000000 0.06135900 0.40123400 1
Li Li2 1 0.75000000 0.56135900 0.09876600 1
Li Li3 1 0.75000000 0.93864100 0.59876600 1
C C4 1 0.25000000 0.38955700 0.60946800 1
C C5 1 0.25000000 0.11044300 0.10946800 1
C C6 1 0.75000000 0.61044300 0.39053200 1
C C7 1 0.75000000 0.88955700 0.89053200 1
S S8 1 0.25000000 0.63771000 0.68582700 1
S S9 1 0.25000000 0.86229000 0.18582700 1
S S10 1 0.75000000 0.36229000 0.31417300 1
S S11 1 0.75000000 0.13771000 0.81417300 1
N N12 1 0.25000000 0.20581500 0.55471500 1
N N13 1 0.25000000 0.29418500 0.05471500 1
N N14 1 0.75000000 0.79418500 0.44528500 1
N N15 1 0.75000000 0.70581500 0.94528500 1
| 62 | [
3,
3,
3,
3,
6,
6,
6,
6,
16,
16,
16,
16,
7,
7,
7,
7
] | 16 | [
[
0.25,
0.438641,
0.901234
],
[
0.25,
0.061359,
0.401234
],
[
0.75,
0.561359,
0.098766
],
[
0.75,
0.938641,
0.598766
],
[
0.25,
0.389557,
0.609468
],
[
0.25,
0.110443,
0.109468
],
[
0.75,
0.610443,
0.390532
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[
0.75,
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[
0.25,
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0.25,
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0.75,
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0.75,
0.13771,
0.814173
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[
0.25,
0.205815,
0.554715
],
[
0.25,
0.294185,
0.054715
],
[
0.75,
0.794185,
0.445285
],
[
0.75,
0.705815,
0.945285
]
] | [
[
3.858783,
0,
2.36282312477711e-16
],
[
8.596052379090893e-16,
5.345396,
3.2731110507875325e-16
],
[
0,
0,
12.343091
]
] | [
true,
true,
true
] |
mp-677272 | -2.474759 | 0.4707 | La2EuS4 | 0 | ['Eu', 'La', 'S'] | # generated using pymatgen
data_La2EuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58418904
_cell_length_b 7.58418904
_cell_length_c 7.58418904
_cell_angle_alpha 109.26701102
_cell_angle_beta 109.26701102
_cell_angle_gamma 109.88041642
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2EuS4
_chemical_formula_sum 'La4 Eu2 S8'
_cell_volume 335.80636996
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.62500000 0.24680700 0.12180700 1
La La1 1 0.49680700 0.37500000 0.62180700 1
La La2 1 0.12500000 0.50319300 0.87819300 1
La La3 1 0.75319300 0.87500000 0.37819300 1
Eu Eu4 1 0.25000000 0.75000000 0.50000000 1
Eu Eu5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.72623000 0.12807900 0.74934300 1
S S7 1 0.22688700 0.12873600 0.75065700 1
S S8 1 0.02311300 0.27377000 0.40184900 1
S S9 1 0.37807900 0.47623000 0.24934300 1
S S10 1 0.87126400 0.62192100 0.09815100 1
S S11 1 0.52377000 0.77311300 0.90184900 1
S S12 1 0.87192100 0.62126400 0.59815100 1
S S13 1 0.37873600 0.97688700 0.25065700 1
| 122 | [
57,
57,
57,
57,
63,
63,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | [
[
0.625,
0.246807,
0.121807
],
[
0.496807,
0.375,
0.621807
],
[
0.125,
0.503193,
0.878193
],
[
0.753193,
0.875,
0.378193
],
[
0.25,
0.75,
0.5
],
[
0,
0,
0
],
[
0.72623,
0.128079,
0.749343
],
[
0.226887,
0.128736,
0.750657
],
[
0.023113,
0.27377,
0.401849
],
[
0.378079,
0.47623,
0.249343
],
[
0.871264,
0.621921,
0.098151
],
[
0.52377,
0.773113,
0.901849
],
[
0.871921,
0.621264,
0.598151
],
[
0.378736,
0.976887,
0.250657
]
] | [
[
7.1594069104086655,
0,
-2.502561904458862
],
[
-3.6068538461028594,
6.184473513700286,
-2.502561904458862
],
[
0,
0,
7.58418904
]
] | [
true,
true,
true
] |
mp-1104517 | -0.641076 | 0 | Yb3Ga9Pt2 | 0 | ['Ga', 'Pt', 'Yb'] | # generated using pymatgen
data_Yb3Ga9Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15825496
_cell_length_b 8.15825496
_cell_length_c 8.15825496
_cell_angle_alpha 149.44334390
_cell_angle_beta 106.91890144
_cell_angle_gamma 81.24876497
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Ga9Pt2
_chemical_formula_sum 'Yb3 Ga9 Pt2'
_cell_volume 258.63488634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.00000000 1
Yb Yb1 1 0.20173300 0.20173300 0.00000000 1
Yb Yb2 1 0.79826700 0.79826700 0.00000000 1
Ga Ga3 1 0.64368800 0.36359200 0.28009600 1
Ga Ga4 1 0.35631200 0.63640800 0.71990400 1
Ga Ga5 1 0.08349500 0.36359200 0.71990400 1
Ga Ga6 1 0.91650500 0.63640800 0.28009600 1
Ga Ga7 1 0.52367200 0.15673200 0.36694000 1
Ga Ga8 1 0.47632800 0.84326800 0.63306000 1
Ga Ga9 1 0.78979200 0.15673200 0.63306000 1
Ga Ga10 1 0.21020800 0.84326800 0.36694000 1
Ga Ga11 1 0.00000000 0.50000000 0.50000000 1
Pt Pt12 1 0.18182900 0.00000000 0.18182900 1
Pt Pt13 1 0.81817100 0.00000000 0.81817100 1
| 71 | [
70,
70,
70,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78
] | 14 | [
[
0.5,
0.5,
0
],
[
0.201733,
0.201733,
0
],
[
0.798267,
0.798267,
0
],
[
0.643688,
0.363592,
0.280096
],
[
0.356312,
0.636408,
0.719904
],
[
0.083495,
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],
[
0.916505,
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],
[
0.523672,
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[
0.476328,
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0.63306
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0.789792,
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0.63306
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[
0.210208,
0.843268,
0.36694
],
[
0,
0.5,
0.5
],
[
0.181829,
0,
0.181829
],
[
0.818171,
0,
0.818171
]
] | [
[
7.805146363007919,
0,
-2.374197600114376
],
[
-0.8395895909099839,
4.061708764365852,
-7.0252925365904755
],
[
0,
0,
8.15825496
]
] | [
true,
true,
true
] |
mp-561310 | -2.160561 | 4.3134 | NaLiCO3 | 0.009368 | ['C', 'Li', 'Na', 'O'] | # generated using pymatgen
data_NaLiCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41836170
_cell_length_b 8.41836170
_cell_length_c 3.40376100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999762
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiCO3
_chemical_formula_sum 'Na3 Li3 C3 O9'
_cell_volume 208.90308943
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.34448200 0.34448200 0.50000000 1
Na Na1 1 0.00000000 0.65551800 0.50000000 1
Na Na2 1 0.65551800 0.00000000 0.50000000 1
Li Li3 1 0.71021100 0.71021100 0.00000000 1
Li Li4 1 0.28978900 0.00000000 0.00000000 1
Li Li5 1 0.00000000 0.28978900 0.00000000 1
C C6 1 0.66666700 0.33333300 0.00000000 1
C C7 1 0.33333300 0.66666700 0.00000000 1
C C8 1 0.00000000 0.00000000 0.50000000 1
O O9 1 0.84552400 0.84552400 0.50000000 1
O O10 1 0.23652200 0.74803000 0.00000000 1
O O11 1 0.48849300 0.25197000 0.00000000 1
O O12 1 0.15447600 0.00000000 0.50000000 1
O O13 1 0.00000000 0.15447600 0.50000000 1
O O14 1 0.74803000 0.23652200 0.00000000 1
O O15 1 0.51150700 0.76347800 0.00000000 1
O O16 1 0.25197000 0.48849300 0.00000000 1
O O17 1 0.76347800 0.51150700 0.00000000 1
| 189 | [
11,
11,
11,
3,
3,
3,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | [
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0.344482,
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],
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0,
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0.5
],
[
0.655518,
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],
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0.710211,
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0
],
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0.289789,
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0
],
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0,
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0
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[
0.6666666666666666,
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0
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[
0.3333333333333333,
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0
],
[
0,
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[
0.845524,
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[
0.236522,
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0
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[
0.488493,
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0
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0.154476,
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0.5
],
[
0,
0.154476,
0.5
],
[
0.74803,
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0
],
[
0.511507,
0.763478,
0
],
[
0.25197,
0.488493,
0
],
[
0.763478,
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0
]
] | [
[
8.4183617,
0,
5.154759854984836e-16
],
[
-4.209180547160486,
7.29051526529042,
5.154759854984836e-16
],
[
0,
0,
3.403761
]
] | [
true,
true,
true
] |
mp-777964 | -1.697508 | 0 | Na2BiO3 | 0.033273 | ['Bi', 'Na', 'O'] | # generated using pymatgen
data_Na2BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98276482
_cell_length_b 5.98276482
_cell_length_c 5.95252810
_cell_angle_alpha 80.19609968
_cell_angle_beta 80.19609968
_cell_angle_gamma 119.79711733
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2BiO3
_chemical_formula_sum 'Na4 Bi2 O6'
_cell_volume 173.91052398
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.84116800 0.15883200 0.50000000 1
Na Na1 1 0.15883200 0.84116800 0.50000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
Bi Bi4 1 0.33313100 0.66686900 0.00000000 1
Bi Bi5 1 0.66686900 0.33313100 0.00000000 1
O O6 1 0.71400900 0.71400900 0.77476600 1
O O7 1 0.92651600 0.56285600 0.21908700 1
O O8 1 0.56285600 0.92651600 0.21908700 1
O O9 1 0.07348400 0.43714400 0.78091300 1
O O10 1 0.43714400 0.07348400 0.78091300 1
O O11 1 0.28599100 0.28599100 0.22523400 1
| 12 | [
11,
11,
11,
11,
83,
83,
8,
8,
8,
8,
8,
8
] | 12 | [
[
0.841168,
0.158832,
0.5
],
[
0.158832,
0.841168,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.333131,
0.666869,
0
],
[
0.666869,
0.333131,
0
],
[
0.714009,
0.714009,
0.774766
],
[
0.926516,
0.562856,
0.219087
],
[
0.562856,
0.926516,
0.219087
],
[
0.073484,
0.437144,
0.780913
],
[
0.437144,
0.073484,
0.780913
],
[
0.285991,
0.285991,
0.225234
]
] | [
[
5.895394373974704,
0,
1.0187247256923881
],
[
-3.193113324634337,
4.9557746236824824,
1.0187247256923881
],
[
0,
0,
5.9525281
]
] | [
true,
true,
true
] |
mp-1078776 | -0.73661 | 1.4018 | InBiS3 | 0.003336 | ['Bi', 'In', 'S'] | # generated using pymatgen
data_InBiS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93575700
_cell_length_b 6.67033000
_cell_length_c 9.94385815
_cell_angle_alpha 88.66672546
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InBiS3
_chemical_formula_sum 'In2 Bi2 S6'
_cell_volume 260.98342278
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.25000000 0.75442400 0.99709400 1
In In1 1 0.75000000 0.24557600 0.00290600 1
Bi Bi2 1 0.25000000 0.39582700 0.34910200 1
Bi Bi3 1 0.75000000 0.60417300 0.65089800 1
S S4 1 0.75000000 0.25124100 0.51113600 1
S S5 1 0.25000000 0.74875900 0.48886400 1
S S6 1 0.25000000 0.42781400 0.85087200 1
S S7 1 0.75000000 0.57218600 0.14912800 1
S S8 1 0.25000000 0.08207900 0.14341200 1
S S9 1 0.75000000 0.91792100 0.85658800 1
| 11 | [
49,
49,
83,
83,
16,
16,
16,
16,
16,
16
] | 10 | [
[
0.25,
0.754424,
0.997094
],
[
0.75,
0.245576,
0.002906
],
[
0.25,
0.395827,
0.349102
],
[
0.75,
0.604173,
0.650898
],
[
0.75,
0.251241,
0.511136
],
[
0.25,
0.748759,
0.488864
],
[
0.25,
0.427814,
0.850872
],
[
0.75,
0.572186,
0.149128
],
[
0.25,
0.082079,
0.143412
],
[
0.75,
0.917921,
0.856588
]
] | [
[
3.935757,
0,
2.409956106135895e-16
],
[
1.0723804658924626e-15,
6.66852410858151,
0.15520477494968574
],
[
0,
0,
9.94385815
]
] | [
true,
true,
true
] |
mp-1217581 | -0.521304 | 0 | TbAlNi4 | 0 | ['Al', 'Ni', 'Tb'] | # generated using pymatgen
data_TbAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89161618
_cell_length_b 4.89161618
_cell_length_c 4.00442400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.33985884
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlNi4
_chemical_formula_sum 'Tb1 Al1 Ni4'
_cell_volume 84.33351045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.16630600 0.83369400 0.00000000 1
Ni Ni3 1 0.83369400 0.16630600 0.00000000 1
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1
| 65 | [
65,
13,
28,
28,
28,
28
] | 6 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.166306,
0.833694,
0
],
[
0.833694,
0.166306,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | [
[
4.89161618,
0,
2.9952510487472016e-16
],
[
-2.3220532050452727,
4.30534293237795,
2.9952510487472016e-16
],
[
0,
0,
4.004424
]
] | [
true,
true,
true
] |
mp-1226849 | -0.521159 | 0.5664 | CdIn3Te4As | 0.009405 | ['As', 'Cd', 'In', 'Te'] | # generated using pymatgen
data_CdIn3Te4As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39789338
_cell_length_b 7.86179184
_cell_length_c 7.75471327
_cell_angle_alpha 100.12584288
_cell_angle_beta 114.19208370
_cell_angle_gamma 65.68166638
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdIn3Te4As
_chemical_formula_sum 'Cd1 In3 Te4 As1'
_cell_volume 324.21675527
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00160300 0.00886100 0.00462500 1
In In1 1 0.58154200 0.20673400 0.38728100 1
In In2 1 0.20949100 0.39599000 0.81573100 1
In In3 1 0.81140200 0.59021500 0.19376400 1
Te Te4 1 0.35556300 0.70385600 0.87843700 1
Te Te5 1 0.97379900 0.89444200 0.32385900 1
Te Te6 1 0.53783600 0.08129200 0.68999400 1
Te Te7 1 0.73070100 0.52041000 0.50827300 1
As As8 1 0.14806300 0.29820100 0.09803500 1
| 1 | [
48,
49,
49,
49,
52,
52,
52,
52,
33
] | 9 | [
[
0.001603,
0.008861,
0.004625
],
[
0.581542,
0.206734,
0.387281
],
[
0.209491,
0.39599,
0.815731
],
[
0.811402,
0.590215,
0.193764
],
[
0.355563,
0.703856,
0.878437
],
[
0.973799,
0.894442,
0.323859
],
[
0.537836,
0.081292,
0.689994
],
[
0.730701,
0.52041,
0.508273
],
[
0.148063,
0.298201,
0.098035
]
] | [
[
5.836009556221621,
0,
-2.6218375543762686
],
[
2.928288279391574,
7.1639692971931686,
-1.3821876128594677
],
[
0,
0,
7.75471327
]
] | [
true,
true,
true
] |
mp-1188441 | -0.08503 | 0 | TiCu4 | 0 | ['Cu', 'Ti'] | # generated using pymatgen
data_TiCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33620500
_cell_length_b 4.49819700
_cell_length_c 13.03164300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCu4
_chemical_formula_sum 'Ti4 Cu16'
_cell_volume 254.18355621
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.15917900 0.59671000 1
Ti Ti1 1 0.25000000 0.65917900 0.90329000 1
Ti Ti2 1 0.75000000 0.84082100 0.40329000 1
Ti Ti3 1 0.75000000 0.34082100 0.09671000 1
Cu Cu4 1 0.25000000 0.16344600 0.00303900 1
Cu Cu5 1 0.25000000 0.66344600 0.49696100 1
Cu Cu6 1 0.75000000 0.83655400 0.99696100 1
Cu Cu7 1 0.75000000 0.33655400 0.50303900 1
Cu Cu8 1 0.25000000 0.16362100 0.79866800 1
Cu Cu9 1 0.25000000 0.66362100 0.70133200 1
Cu Cu10 1 0.75000000 0.83637900 0.20133200 1
Cu Cu11 1 0.75000000 0.33637900 0.29866800 1
Cu Cu12 1 0.25000000 0.17893500 0.39529900 1
Cu Cu13 1 0.25000000 0.67893500 0.10470100 1
Cu Cu14 1 0.75000000 0.82106500 0.60470100 1
Cu Cu15 1 0.75000000 0.32106500 0.89529900 1
Cu Cu16 1 0.25000000 0.16795900 0.20224000 1
Cu Cu17 1 0.25000000 0.66795900 0.29776000 1
Cu Cu18 1 0.75000000 0.83204100 0.79776000 1
Cu Cu19 1 0.75000000 0.33204100 0.70224000 1
| 62 | [
22,
22,
22,
22,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 20 | [
[
0.25,
0.159179,
0.59671
],
[
0.25,
0.659179,
0.90329
],
[
0.75,
0.840821,
0.40329
],
[
0.75,
0.340821,
0.09671
],
[
0.25,
0.163446,
0.003039
],
[
0.25,
0.663446,
0.496961
],
[
0.75,
0.836554,
0.996961
],
[
0.75,
0.336554,
0.503039
],
[
0.25,
0.163621,
0.798668
],
[
0.25,
0.663621,
0.701332
],
[
0.75,
0.836379,
0.201332
],
[
0.75,
0.336379,
0.298668
],
[
0.25,
0.178935,
0.395299
],
[
0.25,
0.678935,
0.104701
],
[
0.75,
0.821065,
0.604701
],
[
0.75,
0.321065,
0.895299
],
[
0.25,
0.167959,
0.20224
],
[
0.25,
0.667959,
0.29776
],
[
0.75,
0.832041,
0.79776
],
[
0.75,
0.332041,
0.70224
]
] | [
[
4.336205,
0,
2.6551597868483743e-16
],
[
7.233652478407497e-16,
4.498197,
2.7543512789921133e-16
],
[
0,
0,
13.031643
]
] | [
true,
true,
true
] |
mp-2400 | -1.078382 | 1.2566 | NaS | 0 | ['Na', 'S'] | # generated using pymatgen
data_NaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51430988
_cell_length_b 4.51430988
_cell_length_c 10.28414900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999822
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaS
_chemical_formula_sum 'Na4 S4'
_cell_volume 181.50213345
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.00000000 0.00000000 0.50000000 1
Na Na2 1 0.33333300 0.66666700 0.25000000 1
Na Na3 1 0.66666700 0.33333300 0.75000000 1
S S4 1 0.33333300 0.66666700 0.64455100 1
S S5 1 0.66666700 0.33333300 0.14455100 1
S S6 1 0.66666700 0.33333300 0.35544900 1
S S7 1 0.33333300 0.66666700 0.85544900 1
| 194 | [
11,
11,
11,
11,
16,
16,
16,
16
] | 8 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.75
],
[
0.3333333333333333,
0.6666666666666666,
0.644551
],
[
0.6666666666666666,
0.3333333333333333,
0.144551
],
[
0.6666666666666666,
0.3333333333333333,
0.355449
],
[
0.3333333333333333,
0.6666666666666666,
0.855449
]
] | [
[
4.51430988,
0,
2.764217572450636e-16
],
[
-2.257154818543888,
3.909507106757797,
2.764217572450636e-16
],
[
0,
0,
10.284149
]
] | [
true,
true,
true
] |
mp-755297 | -1.742646 | 2.5515 | Li2CoO2 | 0.039063 | ['Co', 'Li', 'O'] | # generated using pymatgen
data_Li2CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15302050
_cell_length_b 3.15302050
_cell_length_c 5.12425300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001056
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoO2
_chemical_formula_sum 'Li2 Co1 O2'
_cell_volume 44.11789059
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333300 0.66666700 0.64253100 1
Li Li1 1 0.66666700 0.33333300 0.35746900 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.33333300 0.66666700 0.23712700 1
O O4 1 0.66666700 0.33333300 0.76287300 1
| 164 | [
3,
3,
27,
8,
8
] | 5 | [
[
0.3333333333333333,
0.6666666666666666,
0.642531
],
[
0.6666666666666666,
0.3333333333333333,
0.357469
],
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.237127
],
[
0.6666666666666666,
0.3333333333333333,
0.762873
]
] | [
[
3.1530205,
0,
1.9306682314854935e-16
],
[
-1.5765107532672729,
2.730595561091555,
1.9306682314854935e-16
],
[
0,
0,
5.124253
]
] | [
true,
true,
true
] |
mp-1112148 | -1.157469 | 1.4011 | Cs2NaMoI6 | 0.071358 | ['Cs', 'I', 'Mo', 'Na'] | # generated using pymatgen
data_Cs2NaMoI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51144998
_cell_length_b 8.51144998
_cell_length_c 8.51144998
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaMoI6
_chemical_formula_sum 'Cs2 Na1 Mo1 I6'
_cell_volume 436.00920300
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.76522800 0.23477200 0.23477200 1
I I5 1 0.23477200 0.23477200 0.76522800 1
I I6 1 0.23477200 0.76522800 0.76522800 1
I I7 1 0.23477200 0.76522800 0.23477200 1
I I8 1 0.76522800 0.23477200 0.76522800 1
I I9 1 0.76522800 0.76522800 0.23477200 1
| 225 | [
55,
55,
11,
42,
53,
53,
53,
53,
53,
53
] | 10 | [
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.765228,
0.234772,
0.234772
],
[
0.234772,
0.234772,
0.765228
],
[
0.234772,
0.765228,
0.765228
],
[
0.234772,
0.765228,
0.234772
],
[
0.765228,
0.234772,
0.765228
],
[
0.765228,
0.765228,
0.234772
]
] | [
[
7.371131905720552,
0,
4.255724990000001
],
[
2.4570439685735175,
6.949569807407362,
4.255724990000001
],
[
0,
0,
8.51144998
]
] | [
true,
true,
true
] |
mp-20950 | -1.000601 | 0 | Nd(SiPt)2 | 0.076362 | ['Nd', 'Si', 'Pt'] | # generated using pymatgen
data_Nd(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82843910
_cell_length_b 5.82843910
_cell_length_c 5.82843910
_cell_angle_alpha 137.21871120
_cell_angle_beta 137.21871120
_cell_angle_gamma 62.10171091
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(SiPt)2
_chemical_formula_sum 'Nd1 Si2 Pt2'
_cell_volume 90.25702145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62011200 0.62011200 0.00000000 1
Si Si2 1 0.37988800 0.37988800 0.00000000 1
Pt Pt3 1 0.75000000 0.25000000 0.50000000 1
Pt Pt4 1 0.25000000 0.75000000 0.50000000 1
| 139 | [
60,
14,
14,
78,
78
] | 5 | [
[
0,
0,
0
],
[
0.620112,
0.620112,
0
],
[
0.379888,
0.379888,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
]
] | [
[
3.958685467463805,
0,
-4.277792855211631
],
[
-0.6073995504425328,
3.9118098645551953,
-4.277792855211631
],
[
0,
0,
5.8284391
]
] | [
true,
true,
true
] |
mp-1019278 | -0.835395 | 0 | TbGeAu | 0 | ['Au', 'Ge', 'Tb'] | # generated using pymatgen
data_TbGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48471018
_cell_length_b 4.48471018
_cell_length_c 7.38158900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000270
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGeAu
_chemical_formula_sum 'Tb2 Ge2 Au2'
_cell_volume 128.57284260
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.75005700 1
Tb Tb1 1 0.00000000 0.00000000 0.25005700 1
Ge Ge2 1 0.66666700 0.33333300 0.95591500 1
Ge Ge3 1 0.33333300 0.66666700 0.45591500 1
Au Au4 1 0.66666700 0.33333300 0.53402800 1
Au Au5 1 0.33333300 0.66666700 0.03402800 1
| 186 | [
65,
65,
32,
32,
79,
79
] | 6 | [
[
0,
0,
0.750057
],
[
0,
0,
0.250057
],
[
0.6666666666666666,
0.3333333333333333,
0.955915
],
[
0.3333333333333333,
0.6666666666666666,
0.455915
],
[
0.6666666666666666,
0.3333333333333333,
0.534028
],
[
0.3333333333333333,
0.6666666666666666,
0.034028
]
] | [
[
4.48471018,
0,
2.7460929835202753e-16
],
[
-2.242355273023199,
3.883872838822184,
2.7460929835202753e-16
],
[
0,
0,
7.381589
]
] | [
true,
true,
true
] |
mp-547792 | -2.053321 | 2.6838 | KSbO3 | 0 | ['K', 'O', 'Sb'] | # generated using pymatgen
data_KSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97041255
_cell_length_b 6.97041255
_cell_length_c 6.97041317
_cell_angle_alpha 46.25064804
_cell_angle_beta 46.25064804
_cell_angle_gamma 46.25064605
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSbO3
_chemical_formula_sum 'K2 Sb2 O6'
_cell_volume 161.28228927
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.63891600 0.63891600 0.63891600 1
K K1 1 0.36108400 0.36108400 0.36108400 1
Sb Sb2 1 0.83575700 0.83575700 0.83575700 1
Sb Sb3 1 0.16424300 0.16424300 0.16424300 1
O O4 1 0.83554400 0.03492800 0.44264800 1
O O5 1 0.44264800 0.83554400 0.03492800 1
O O6 1 0.03492800 0.44264800 0.83554400 1
O O7 1 0.16445600 0.96507200 0.55735200 1
O O8 1 0.55735200 0.16445600 0.96507200 1
O O9 1 0.96507200 0.55735200 0.16445600 1
| 148 | [
19,
19,
51,
51,
8,
8,
8,
8,
8,
8
] | 10 | [
[
0.638916,
0.638916,
0.638916
],
[
0.361084,
0.361084,
0.361084
],
[
0.835757,
0.835757,
0.835757
],
[
0.164243,
0.164243,
0.164243
],
[
0.835544,
0.034928,
0.442648
],
[
0.442648,
0.835544,
0.034928
],
[
0.034928,
0.442648,
0.835544
],
[
0.164456,
0.965072,
0.557352
],
[
0.557352,
0.164456,
0.965072
],
[
0.965072,
0.557352,
0.164456
]
] | [
[
5.03522934425256,
0,
4.820074332204373
],
[
2.058454652119905,
4.5952474355999575,
4.820074332204373
],
[
0,
0,
6.97041317
]
] | [
true,
true,
true
] |
mp-16341 | -0.275064 | 0 | Li2HgGe | 0.052238 | ['Li', 'Hg', 'Ge'] | # generated using pymatgen
data_Li2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57798608
_cell_length_b 4.57798608
_cell_length_c 4.57798608
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HgGe
_chemical_formula_sum 'Li2 Hg1 Ge1'
_cell_volume 67.84352504
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
| 225 | [
3,
3,
80,
32
] | 4 | [
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
3.964652243451539,
0,
2.2889930400000003
],
[
1.3215507478171797,
3.737909981854723,
2.2889930400000003
],
[
0,
0,
4.57798608
]
] | [
true,
true,
true
] |
mp-1215947 | -0.507097 | 0 | YLu(BIr)8 | 0.026723 | ['B', 'Ir', 'Lu', 'Y'] | # generated using pymatgen
data_YLu(BIr)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39752700
_cell_length_b 5.39752700
_cell_length_c 7.45430100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YLu(BIr)8
_chemical_formula_sum 'Y1 Lu1 B8 Ir8'
_cell_volume 217.16837030
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.50000000 1
Lu Lu1 1 0.50000000 0.50000000 0.00000000 1
B B2 1 0.32714300 0.00000000 0.15310900 1
B B3 1 0.67285700 0.00000000 0.15310900 1
B B4 1 0.50000000 0.82774800 0.65355500 1
B B5 1 0.50000000 0.17225200 0.65355500 1
B B6 1 0.17225200 0.50000000 0.34644500 1
B B7 1 0.82774800 0.50000000 0.34644500 1
B B8 1 0.00000000 0.67285700 0.84689100 1
B B9 1 0.00000000 0.32714300 0.84689100 1
Ir Ir10 1 0.75073500 0.00000000 0.85684400 1
Ir Ir11 1 0.24926500 0.00000000 0.85684400 1
Ir Ir12 1 0.50000000 0.25152900 0.35359300 1
Ir Ir13 1 0.50000000 0.74847100 0.35359300 1
Ir Ir14 1 0.74847100 0.50000000 0.64640700 1
Ir Ir15 1 0.25152900 0.50000000 0.64640700 1
Ir Ir16 1 0.00000000 0.24926500 0.14315600 1
Ir Ir17 1 0.00000000 0.75073500 0.14315600 1
| 115 | [
39,
71,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] | 18 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.327143,
0,
0.153109
],
[
0.672857,
0,
0.153109
],
[
0.5,
0.827748,
0.653555
],
[
0.5,
0.172252,
0.653555
],
[
0.172252,
0.5,
0.346445
],
[
0.827748,
0.5,
0.346445
],
[
0,
0.672857,
0.846891
],
[
0,
0.327143,
0.846891
],
[
0.750735,
0,
0.856844
],
[
0.249265,
0,
0.856844
],
[
0.5,
0.251529,
0.353593
],
[
0.5,
0.748471,
0.353593
],
[
0.748471,
0.5,
0.646407
],
[
0.251529,
0.5,
0.646407
],
[
0,
0.249265,
0.143156
],
[
0,
0.750735,
0.143156
]
] | [
[
5.397527,
0,
3.305032081930708e-16
],
[
8.679885420941186e-16,
5.397527,
3.305032081930708e-16
],
[
0,
0,
7.454301
]
] | [
true,
true,
true
] |
mp-1224950 | -0.229693 | 0 | FeCoSb4 | 0.030465 | ['Co', 'Fe', 'Sb'] | # generated using pymatgen
data_FeCoSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27083900
_cell_length_b 5.74183700
_cell_length_c 6.47423013
_cell_angle_alpha 89.86441176
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoSb4
_chemical_formula_sum 'Fe1 Co1 Sb4'
_cell_volume 121.58974380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
Sb Sb2 1 0.50000000 0.30450600 0.14381200 1
Sb Sb3 1 0.50000000 0.69549400 0.85618800 1
Sb Sb4 1 0.00000000 0.80492500 0.35446100 1
Sb Sb5 1 0.00000000 0.19507500 0.64553900 1
| 10 | [
26,
27,
51,
51,
51,
51
] | 6 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.304506,
0.143812
],
[
0.5,
0.695494,
0.856188
],
[
0,
0.804925,
0.354461
],
[
0,
0.195075,
0.645539
]
] | [
[
3.270839,
0,
2.002811255938165e-16
],
[
9.233552275804383e-16,
5.741820922465759,
0.013587821880972689
],
[
0,
0,
6.47423013
]
] | [
true,
true,
true
] |
mp-867272 | -0.221279 | 0 | LiAlCu2 | 0 | ['Li', 'Al', 'Cu'] | # generated using pymatgen
data_LiAlCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15647407
_cell_length_b 4.15647407
_cell_length_c 4.15647407
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAlCu2
_chemical_formula_sum 'Li1 Al1 Cu2'
_cell_volume 50.77620380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
| 225 | [
3,
13,
29,
29
] | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
[
3.5996121347912986,
0,
2.0782370350000003
],
[
1.1998707115970997,
3.3937468668697495,
2.0782370350000003
],
[
0,
0,
4.15647407
]
] | [
true,
true,
true
] |
mp-1185774 | -0.034071 | 0 | Mg2Sc | 0.005373 | ['Mg', 'Sc'] | # generated using pymatgen
data_Mg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45343521
_cell_length_b 8.45343521
_cell_length_c 5.17871400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.76735609
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sc
_chemical_formula_sum 'Mg4 Sc2'
_cell_volume 140.02418467
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.11099800 0.88900200 0.25000000 1
Mg Mg1 1 0.77704300 0.22295700 0.25000000 1
Mg Mg2 1 0.88900200 0.11099800 0.75000000 1
Mg Mg3 1 0.22295700 0.77704300 0.75000000 1
Sc Sc4 1 0.44395400 0.55604600 0.25000000 1
Sc Sc5 1 0.55604600 0.44395400 0.75000000 1
| 63 | [
12,
12,
12,
12,
21,
21
] | 6 | [
[
0.110998,
0.889002,
0.25
],
[
0.777043,
0.222957,
0.25
],
[
0.889002,
0.110998,
0.75
],
[
0.222957,
0.777043,
0.75
],
[
0.443954,
0.556046,
0.25
],
[
0.556046,
0.443954,
0.75
]
] | [
[
8.45343521,
0,
5.176236185863017e-16
],
[
-7.824965939930879,
3.1985113550821427,
5.176236185863017e-16
],
[
0,
0,
5.178714
]
] | [
true,
true,
true
] |
mp-776164 | -2.821977 | 3.0526 | LiFeF4 | 0.009247 | ['F', 'Fe', 'Li'] | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77274800
_cell_length_b 5.64939900
_cell_length_c 5.65908464
_cell_angle_alpha 65.36232642
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li2 Fe2 F8'
_cell_volume 138.69562552
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
Fe Fe2 1 0.50000000 0.00000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.70688400 0.85756800 0.83976300 1
F F5 1 0.79311600 0.85756800 0.33976300 1
F F6 1 0.31454200 0.67292700 0.63758000 1
F F7 1 0.18545800 0.67292700 0.13758000 1
F F8 1 0.81454200 0.32707300 0.86242000 1
F F9 1 0.68545800 0.32707300 0.36242000 1
F F10 1 0.20688400 0.14243200 0.66023700 1
F F11 1 0.29311600 0.14243200 0.16023700 1
| 14 | [
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.706884,
0.857568,
0.839763
],
[
0.793116,
0.857568,
0.339763
],
[
0.314542,
0.672927,
0.63758
],
[
0.185458,
0.672927,
0.13758
],
[
0.814542,
0.327073,
0.86242
],
[
0.685458,
0.327073,
0.36242
],
[
0.206884,
0.142432,
0.660237
],
[
0.293116,
0.142432,
0.160237
]
] | [
[
4.772748,
0,
2.922465280668466e-16
],
[
-3.1443358408911706e-16,
5.135090122442454,
2.3551132659799907
],
[
0,
0,
5.65908464
]
] | [
true,
true,
true
] |
mp-30875 | -0.333133 | 0.0452 | Ti2Sn | 0 | ['Ti', 'Sn'] | # generated using pymatgen
data_Ti2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75322646
_cell_length_b 4.75322646
_cell_length_c 5.64179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000644
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Sn
_chemical_formula_sum 'Ti4 Sn2'
_cell_volume 110.38875639
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.66666700 0.33333300 0.25000000 1
Ti Ti1 1 0.33333300 0.66666700 0.75000000 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1
Sn Sn4 1 0.66666700 0.33333300 0.75000000 1
Sn Sn5 1 0.33333300 0.66666700 0.25000000 1
| 194 | [
22,
22,
22,
22,
50,
50
] | 6 | [
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.75
],
[
0.3333333333333333,
0.6666666666666666,
0.25
]
] | [
[
4.75322646,
0,
2.910511784930752e-16
],
[
-2.3766136926817394,
4.116414597170916,
2.910511784930752e-16
],
[
0,
0,
5.641794
]
] | [
true,
true,
true
] |
mp-15822 | -0.699879 | 0 | LiSmGe | 0 | ['Ge', 'Li', 'Sm'] | # generated using pymatgen
data_LiSmGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22309545
_cell_length_b 7.22309545
_cell_length_c 4.33438400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999500
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSmGe
_chemical_formula_sum 'Li3 Sm3 Ge3'
_cell_volume 195.84150884
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.23294100 0.00000000 0.50000000 1
Li Li1 1 0.76705900 0.76705900 0.50000000 1
Li Li2 1 0.00000000 0.23294100 0.50000000 1
Sm Sm3 1 0.00000000 0.57949400 0.00000000 1
Sm Sm4 1 0.57949400 0.00000000 0.00000000 1
Sm Sm5 1 0.42050600 0.42050600 0.00000000 1
Ge Ge6 1 0.33333300 0.66666700 0.50000000 1
Ge Ge7 1 0.66666700 0.33333300 0.50000000 1
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1
| 189 | [
3,
3,
3,
62,
62,
62,
32,
32,
32
] | 9 | [
[
0.232941,
0,
0.5
],
[
0.767059,
0.767059,
0.5
],
[
0,
0.232941,
0.5
],
[
0,
0.579494,
0
],
[
0.579494,
0,
0
],
[
0.420506,
0.420506,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0,
0,
0
]
] | [
[
7.22309545,
0,
4.4228703613891554e-16
],
[
-3.6115471791147384,
6.255384468826762,
4.4228703613891554e-16
],
[
0,
0,
4.334384
]
] | [
true,
true,
true
] |
mp-1111567 | -3.297337 | 4.7378 | K2ScTlF6 | 0.054022 | ['F', 'K', 'Sc', 'Tl'] | # generated using pymatgen
data_K2ScTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60952649
_cell_length_b 6.60952649
_cell_length_c 6.60952649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ScTlF6
_chemical_formula_sum 'K2 Sc1 Tl1 F6'
_cell_volume 204.17193478
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.78260000 0.21740000 0.21740000 1
F F5 1 0.21740000 0.21740000 0.78260000 1
F F6 1 0.21740000 0.78260000 0.78260000 1
F F7 1 0.21740000 0.78260000 0.21740000 1
F F8 1 0.78260000 0.21740000 0.78260000 1
F F9 1 0.78260000 0.78260000 0.21740000 1
| 225 | [
19,
19,
21,
81,
9,
9,
9,
9,
9,
9
] | 10 | [
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.7826,
0.2174,
0.2174
],
[
0.2174,
0.2174,
0.7826
],
[
0.2174,
0.7826,
0.7826
],
[
0.2174,
0.7826,
0.2174
],
[
0.7826,
0.2174,
0.7826
],
[
0.7826,
0.7826,
0.2174
]
] | [
[
5.724017847326193,
0,
3.304763245000001
],
[
1.9080059491087313,
5.396655780636234,
3.304763245000001
],
[
0,
0,
6.60952649
]
] | [
true,
true,
true
] |
mp-684705 | -2.826178 | 1.3135 | CaLaMnMoO6 | 0.063149 | ['Ca', 'La', 'Mn', 'Mo', 'O'] | # 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_structural CaLaMnMoO6
_chemical_formula_sum 'Ca2 La2 Mn2 Mo2 O12'
_cell_volume 261.48079084
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.48869200 0.44462200 0.25447900 1
Ca Ca1 1 0.98869500 0.05539500 0.75446900 1
La La2 1 0.00912300 0.94712900 0.24360600 1
La La3 1 0.50913800 0.55286500 0.74360600 1
Mn Mn4 1 0.00032400 0.49761900 0.99987200 1
Mn Mn5 1 0.50033100 0.00233700 0.49986400 1
Mo Mo6 1 0.50057900 0.00207200 0.99892500 1
Mo Mo7 1 0.00058700 0.49791200 0.49893300 1
O O8 1 0.09850000 0.46014200 0.74287700 1
O O9 1 0.59845600 0.03985900 0.24286200 1
O O10 1 0.17929200 0.21834300 0.44778300 1
O O11 1 0.67932700 0.28165100 0.94774500 1
O O12 1 0.20608100 0.19273100 0.05127200 1
O O13 1 0.70608500 0.30726000 0.55128300 1
O O14 1 0.29624600 0.69015500 0.44844000 1
O O15 1 0.79625500 0.80986100 0.94845700 1
O O16 1 0.32456800 0.72017300 0.05483000 1
O O17 1 0.82460800 0.77985200 0.55480100 1
O O18 1 0.39656500 0.96449000 0.75794500 1
O O19 1 0.89654900 0.53553300 0.25794800 1
| 7 | [
20,
20,
57,
57,
25,
25,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.488692,
0.444622,
0.254479
],
[
0.988695,
0.055395,
0.754469
],
[
0.009123,
0.947129,
0.243606
],
[
0.509138,
0.552865,
0.743606
],
[
0.000324,
0.497619,
0.999872
],
[
0.500331,
0.002337,
0.499864
],
[
0.500579,
0.002072,
0.998925
],
[
0.000587,
0.497912,
0.498933
],
[
0.0985,
0.460142,
0.742877
],
[
0.598456,
0.039859,
0.242862
],
[
0.179292,
0.218343,
0.447783
],
[
0.679327,
0.281651,
0.947745
],
[
0.206081,
0.192731,
0.051272
],
[
0.706085,
0.30726,
0.551283
],
[
0.296246,
0.690155,
0.44844
],
[
0.796255,
0.809861,
0.948457
],
[
0.324568,
0.720173,
0.05483
],
[
0.824608,
0.779852,
0.554801
],
[
0.396565,
0.96449,
0.757945
],
[
0.896549,
0.535533,
0.257948
]
] | [
[
5.6093996384101095,
0,
-0.07052310311084875
],
[
-0.000003949971722506305,
5.774619998559391,
0.00012892763583301125
],
[
0,
0,
8.07235025
]
] | [
true,
true,
true
] |
mp-2832 | -0.810392 | 0 | Cr2Se3 | 0 | ['Cr', 'Se'] | # generated using pymatgen
data_Cr2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94430285
_cell_length_b 6.94430285
_cell_length_c 6.94430231
_cell_angle_alpha 54.49979547
_cell_angle_beta 54.49979547
_cell_angle_gamma 54.49979337
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2Se3
_chemical_formula_sum 'Cr4 Se6'
_cell_volume 206.43030664
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 0.50000000 0.50000000 0.50000000 1
Cr Cr2 1 0.67609500 0.67609500 0.67609500 1
Cr Cr3 1 0.32390500 0.32390500 0.32390500 1
Se Se4 1 0.73792400 0.09583300 0.40375100 1
Se Se5 1 0.40375100 0.73792400 0.09583300 1
Se Se6 1 0.09583300 0.40375100 0.73792400 1
Se Se7 1 0.26207600 0.90416700 0.59624900 1
Se Se8 1 0.59624900 0.26207600 0.90416700 1
Se Se9 1 0.90416700 0.59624900 0.26207600 1
| 148 | [
24,
24,
24,
24,
34,
34,
34,
34,
34,
34
] | 10 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.676095,
0.676095,
0.676095
],
[
0.323905,
0.323905,
0.323905
],
[
0.737924,
0.095833,
0.403751
],
[
0.403751,
0.737924,
0.095833
],
[
0.095833,
0.403751,
0.737924
],
[
0.262076,
0.904167,
0.596249
],
[
0.596249,
0.262076,
0.904167
],
[
0.904167,
0.596249,
0.262076
]
] | [
[
5.653450319135807,
0,
4.0325973716181185
],
[
2.076915270349653,
5.258129274820579,
4.0325973716181185
],
[
0,
0,
6.94430231
]
] | [
true,
true,
true
] |
mp-865364 | -0.362179 | 0 | DyTaRu2 | 0 | ['Dy', 'Ta', 'Ru'] | # generated using pymatgen
data_DyTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63105444
_cell_length_b 4.63105444
_cell_length_c 4.63105444
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTaRu2
_chemical_formula_sum 'Dy1 Ta1 Ru2'
_cell_volume 70.23032234
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.25000000 0.25000000 0.25000000 1
| 225 | [
66,
73,
44,
44
] | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
[
4.010610791348717,
0,
2.3155272200000003
],
[
1.3368702637829057,
3.7812401163501645,
2.3155272200000003
],
[
0,
0,
4.63105444
]
] | [
true,
true,
true
] |
mp-12571 | -0.630917 | 0 | HfBeSi | 0 | ['Hf', 'Be', 'Si'] | # generated using pymatgen
data_HfBeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70796845
_cell_length_b 3.70796845
_cell_length_c 7.13466800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000797
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBeSi
_chemical_formula_sum 'Hf2 Be2 Si2'
_cell_volume 84.95255111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1
Be Be2 1 0.33333300 0.66666700 0.25000000 1
Be Be3 1 0.66666700 0.33333300 0.75000000 1
Si Si4 1 0.33333300 0.66666700 0.75000000 1
Si Si5 1 0.66666700 0.33333300 0.25000000 1
| 194 | [
72,
72,
4,
4,
14,
14
] | 6 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.75
],
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
]
] | [
[
3.70796845,
0,
2.2704758468159365e-16
],
[
-1.8539846716859933,
3.2111946162368894,
2.2704758468159365e-16
],
[
0,
0,
7.134668
]
] | [
true,
true,
true
] |
mp-1225679 | -0.614645 | 0 | ErGaNi | 0.039164 | ['Er', 'Ga', 'Ni'] | # generated using pymatgen
data_ErGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17836800
_cell_length_b 5.26181399
_cell_length_c 5.69279526
_cell_angle_alpha 93.14931318
_cell_angle_beta 111.52992972
_cell_angle_gamma 66.60635141
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaNi
_chemical_formula_sum 'Er2 Ga2 Ni2'
_cell_volume 106.25147785
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.74436800 0.69912800 0.18786400 1
Er Er1 1 0.25563200 0.30087200 0.81213600 1
Ga Ga2 1 0.57379900 0.25179500 0.39939200 1
Ga Ga3 1 0.42620100 0.74820500 0.60060800 1
Ni Ni4 1 0.04680100 0.11226400 0.20586600 1
Ni Ni5 1 0.95319900 0.88773600 0.79413400 1
| 12 | [
68,
68,
31,
31,
28,
28
] | 6 | [
[
0.744368,
0.699128,
0.187864
],
[
0.255632,
0.300872,
0.812136
],
[
0.573799,
0.251795,
0.399392
],
[
0.426201,
0.748205,
0.600608
],
[
0.046801,
0.112264,
0.205866
],
[
0.953199,
0.887736,
0.794134
]
] | [
[
3.8868265136094178,
0,
-1.5334075767801787
],
[
2.131843576706587,
4.801912668813072,
-0.2890746459084802
],
[
0,
0,
5.69279526
]
] | [
true,
true,
true
] |
mp-1102038 | -0.263293 | 2.9992 | MgH2 | 0.031086 | ['H', 'Mg'] | # generated using pymatgen
data_MgH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82323400
_cell_length_b 4.82323400
_cell_length_c 4.82323400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgH2
_chemical_formula_sum 'Mg4 H8'
_cell_volume 112.20572001
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.15191500 0.84808500 0.34808500 1
H H5 1 0.84808500 0.34808500 0.15191500 1
H H6 1 0.34808500 0.15191500 0.84808500 1
H H7 1 0.65191500 0.65191500 0.65191500 1
H H8 1 0.84808500 0.15191500 0.65191500 1
H H9 1 0.15191500 0.65191500 0.84808500 1
H H10 1 0.65191500 0.84808500 0.15191500 1
H H11 1 0.34808500 0.34808500 0.34808500 1
| 205 | [
12,
12,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.151915,
0.848085,
0.348085
],
[
0.848085,
0.348085,
0.151915
],
[
0.348085,
0.151915,
0.848085
],
[
0.651915,
0.651915,
0.651915
],
[
0.848085,
0.151915,
0.651915
],
[
0.151915,
0.651915,
0.848085
],
[
0.651915,
0.848085,
0.151915
],
[
0.348085,
0.348085,
0.348085
]
] | [
[
4.823234,
0,
2.9533790398193424e-16
],
[
7.756351840090442e-16,
4.823234,
2.9533790398193424e-16
],
[
0,
0,
4.823234
]
] | [
true,
true,
true
] |
mp-1187002 | -0.204186 | 0 | Sm2MgCd | 0.005349 | ['Cd', 'Mg', 'Sm'] | # generated using pymatgen
data_Sm2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41506899
_cell_length_b 5.41506899
_cell_length_c 5.41506899
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2MgCd
_chemical_formula_sum 'Sm2 Mg1 Cd1'
_cell_volume 112.27859856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.25000000 0.25000000 0.25000000 1
Sm Sm1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
| 225 | [
62,
62,
12,
48
] | 4 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
[
4.689587308585342,
0,
2.7075344950000004
],
[
1.5631957695284473,
4.421385315822754,
2.7075344950000004
],
[
0,
0,
5.41506899
]
] | [
true,
true,
true
] |
mp-15634 | -3.299204 | 0 | Cs2NaTiF6 | 0.000447 | ['Cs', 'F', 'Na', 'Ti'] | # generated using pymatgen
data_Cs2NaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09355233
_cell_length_b 11.09355233
_cell_length_c 11.09355250
_cell_angle_alpha 33.45975831
_cell_angle_beta 33.45975831
_cell_angle_gamma 33.45976157
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaTiF6
_chemical_formula_sum 'Cs4 Na2 Ti2 F12'
_cell_volume 369.60845261
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.71844200 0.71844200 0.71844200 1
Cs Cs1 1 0.28155800 0.28155800 0.28155800 1
Cs Cs2 1 0.87201300 0.87201300 0.87201300 1
Cs Cs3 1 0.12798700 0.12798700 0.12798700 1
Na Na4 1 0.40278000 0.40278000 0.40278000 1
Na Na5 1 0.59722000 0.59722000 0.59722000 1
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1
Ti Ti7 1 0.50000000 0.50000000 0.50000000 1
F F8 1 0.18552600 0.18552600 0.73935900 1
F F9 1 0.73935900 0.18552600 0.18552600 1
F F10 1 0.18552600 0.73935900 0.18552600 1
F F11 1 0.81447400 0.26064100 0.81447400 1
F F12 1 0.81447400 0.81447400 0.26064100 1
F F13 1 0.26064100 0.81447400 0.81447400 1
F F14 1 0.39551800 0.39551800 0.82522100 1
F F15 1 0.82522100 0.39551800 0.39551800 1
F F16 1 0.17477900 0.60448200 0.60448200 1
F F17 1 0.60448200 0.60448200 0.17477900 1
F F18 1 0.60448200 0.17477900 0.60448200 1
F F19 1 0.39551800 0.82522100 0.39551800 1
| 166 | [
55,
55,
55,
55,
11,
11,
22,
22,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
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[
0.718442,
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0.718442
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0.281558,
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0.872013,
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0.185526,
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0.185526
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0.814474,
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0.814474
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0.814474,
0.814474,
0.260641
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[
0.260641,
0.814474,
0.814474
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[
0.395518,
0.395518,
0.825221
],
[
0.825221,
0.395518,
0.395518
],
[
0.174779,
0.604482,
0.604482
],
[
0.604482,
0.604482,
0.174779
],
[
0.604482,
0.174779,
0.604482
],
[
0.395518,
0.825221,
0.395518
]
] | [
[
6.116443051386147,
0,
9.255054170430258
],
[
2.781910344854997,
5.447187387454064,
9.255054170430258
],
[
0,
0,
11.0935525
]
] | [
true,
true,
true
] |
mp-1667 | -0.097637 | 0 | Co2Ge | 0.052239 | ['Co', 'Ge'] | # generated using pymatgen
data_Co2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00527980
_cell_length_b 4.00527980
_cell_length_c 5.01504900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999672
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2Ge
_chemical_formula_sum 'Co4 Ge2'
_cell_volume 69.67412891
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.33333300 0.66666700 0.75000000 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.00000000 0.00000000 0.50000000 1
Co Co3 1 0.66666700 0.33333300 0.25000000 1
Ge Ge4 1 0.66666700 0.33333300 0.75000000 1
Ge Ge5 1 0.33333300 0.66666700 0.25000000 1
| 194 | [
27,
27,
27,
27,
32,
32
] | 6 | [
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.75
],
[
0.3333333333333333,
0.6666666666666666,
0.25
]
] | [
[
4.0052798,
0,
2.452526543379776e-16
],
[
-2.002639701429508,
3.468674170709375,
2.452526543379776e-16
],
[
0,
0,
5.015049
]
] | [
true,
true,
true
] |
mp-29337 | -0.636772 | 1.4384 | Tl3BS3 | 0 | ['B', 'S', 'Tl'] | # generated using pymatgen
data_Tl3BS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99077500
_cell_length_b 5.78985100
_cell_length_c 6.73770184
_cell_angle_alpha 81.83967598
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3BS3
_chemical_formula_sum 'Tl6 B2 S6'
_cell_volume 385.79678622
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.04849000 0.71410600 0.67125000 1
Tl Tl1 1 0.54849000 0.28589400 0.32875000 1
Tl Tl2 1 0.95151000 0.28589400 0.32875000 1
Tl Tl3 1 0.45151000 0.71410600 0.67125000 1
Tl Tl4 1 0.25000000 0.15958300 0.99126300 1
Tl Tl5 1 0.75000000 0.84041700 0.00873700 1
B B6 1 0.25000000 0.61225300 0.26073700 1
B B7 1 0.75000000 0.38774700 0.73926300 1
S S8 1 0.59053300 0.25081500 0.81977700 1
S S9 1 0.09053300 0.74918500 0.18022300 1
S S10 1 0.40946700 0.74918500 0.18022300 1
S S11 1 0.90946700 0.25081500 0.81977700 1
S S12 1 0.75000000 0.66540800 0.57196800 1
S S13 1 0.25000000 0.33459200 0.42803200 1
| 11 | [
81,
81,
81,
81,
81,
81,
5,
5,
16,
16,
16,
16,
16,
16
] | 14 | [
[
0.04849,
0.714106,
0.67125
],
[
0.54849,
0.285894,
0.32875
],
[
0.95151,
0.285894,
0.32875
],
[
0.45151,
0.714106,
0.67125
],
[
0.25,
0.159583,
0.991263
],
[
0.75,
0.840417,
0.008737
],
[
0.25,
0.612253,
0.260737
],
[
0.75,
0.387747,
0.739263
],
[
0.590533,
0.250815,
0.819777
],
[
0.090533,
0.749185,
0.180223
],
[
0.409467,
0.749185,
0.180223
],
[
0.909467,
0.250815,
0.819777
],
[
0.75,
0.665408,
0.571968
],
[
0.25,
0.334592,
0.428032
]
] | [
[
9.990775,
0,
6.117585312375699e-16
],
[
9.216516549821165e-16,
5.731227373530518,
0.8218317316187532
],
[
0,
0,
6.73770184
]
] | [
true,
true,
true
] |
mp-1102002 | -0.417093 | 0.2624 | FeTe2 | 0.04491 | ['Fe', 'Te'] | # generated using pymatgen
data_FeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27132600
_cell_length_b 6.27132600
_cell_length_c 6.27132600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeTe2
_chemical_formula_sum 'Fe4 Te8'
_cell_volume 246.64830279
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.00000000 1
Fe Fe1 1 0.50000000 0.00000000 0.50000000 1
Fe Fe2 1 0.00000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.13192900 0.86807100 0.36807100 1
Te Te5 1 0.86807100 0.36807100 0.13192900 1
Te Te6 1 0.36807100 0.13192900 0.86807100 1
Te Te7 1 0.63192900 0.63192900 0.63192900 1
Te Te8 1 0.86807100 0.13192900 0.63192900 1
Te Te9 1 0.13192900 0.63192900 0.86807100 1
Te Te10 1 0.63192900 0.86807100 0.13192900 1
Te Te11 1 0.36807100 0.36807100 0.36807100 1
| 205 | [
26,
26,
26,
26,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.131929,
0.868071,
0.368071
],
[
0.868071,
0.368071,
0.131929
],
[
0.368071,
0.131929,
0.868071
],
[
0.631929,
0.631929,
0.631929
],
[
0.868071,
0.131929,
0.631929
],
[
0.131929,
0.631929,
0.868071
],
[
0.631929,
0.868071,
0.131929
],
[
0.368071,
0.368071,
0.368071
]
] | [
[
6.271326,
0,
3.840079656154787e-16
],
[
1.0085061384105981e-15,
6.271326,
3.840079656154787e-16
],
[
0,
0,
6.271326
]
] | [
true,
true,
true
] |
mp-22592 | -2.702763 | 0 | CaTi4(CuO4)3 | 0.048858 | ['Ca', 'Cu', 'O', 'Ti'] | # generated using pymatgen
data_CaTi4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46060840
_cell_length_b 6.46060840
_cell_length_c 6.46060840
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTi4(CuO4)3
_chemical_formula_sum 'Ca1 Ti4 Cu3 O12'
_cell_volume 207.58614451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1
Ti Ti2 1 0.00000000 0.50000000 0.00000000 1
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1
Ti Ti4 1 0.50000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.87448500 0.17718300 0.69730200 1
O O9 1 0.17718300 0.30269800 0.47988100 1
O O10 1 0.12551500 0.82281700 0.30269800 1
O O11 1 0.82281700 0.30269800 0.12551500 1
O O12 1 0.47988100 0.17718300 0.30269800 1
O O13 1 0.30269800 0.12551500 0.82281700 1
O O14 1 0.69730200 0.52011900 0.82281700 1
O O15 1 0.17718300 0.69730200 0.87448500 1
O O16 1 0.52011900 0.82281700 0.69730200 1
O O17 1 0.30269800 0.47988100 0.17718300 1
O O18 1 0.69730200 0.87448500 0.17718300 1
O O19 1 0.82281700 0.69730200 0.52011900 1
| 204 | [
20,
22,
22,
22,
22,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
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0,
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0,
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0.125515,
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0.822817,
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0.125515
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0.479881,
0.177183,
0.302698
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0.302698,
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0.822817
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0.697302,
0.520119,
0.822817
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0.177183,
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0.874485
],
[
0.520119,
0.822817,
0.697302
],
[
0.302698,
0.479881,
0.177183
],
[
0.697302,
0.874485,
0.177183
],
[
0.822817,
0.697302,
0.520119
]
] | [
[
6.0911200138098165,
0,
-2.153536132855928
],
[
-3.045560005892179,
5.275064670043822,
-2.153536132855928
],
[
0,
0,
6.4606084
]
] | [
true,
true,
true
] |
mp-4482 | -2.060651 | 2.6801 | NaSbO3 | 0 | ['Na', 'O', 'Sb'] | # generated using pymatgen
data_NaSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24692579
_cell_length_b 6.24692579
_cell_length_c 6.24692584
_cell_angle_alpha 51.04890383
_cell_angle_beta 51.04890383
_cell_angle_gamma 51.04890581
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSbO3
_chemical_formula_sum 'Na2 Sb2 O6'
_cell_volume 136.00987351
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.36183500 0.36183500 0.36183500 1
Na Na1 1 0.63816500 0.63816500 0.63816500 1
Sb Sb2 1 0.16114300 0.16114300 0.16114300 1
Sb Sb3 1 0.83885700 0.83885700 0.83885700 1
O O4 1 0.43980200 0.04051300 0.80903700 1
O O5 1 0.04051300 0.80903700 0.43980200 1
O O6 1 0.80903700 0.43980200 0.04051300 1
O O7 1 0.56019800 0.95948700 0.19096300 1
O O8 1 0.19096300 0.56019800 0.95948700 1
O O9 1 0.95948700 0.19096300 0.56019800 1
| 148 | [
11,
11,
51,
51,
8,
8,
8,
8,
8,
8
] | 10 | [
[
0.361835,
0.361835,
0.361835
],
[
0.638165,
0.638165,
0.638165
],
[
0.161143,
0.161143,
0.161143
],
[
0.838857,
0.838857,
0.838857
],
[
0.439802,
0.040513,
0.809037
],
[
0.040513,
0.809037,
0.439802
],
[
0.809037,
0.439802,
0.040513
],
[
0.560198,
0.959487,
0.190963
],
[
0.190963,
0.560198,
0.959487
],
[
0.959487,
0.190963,
0.560198
]
] | [
[
4.858126889288185,
0,
3.9271726411430175
],
[
1.875222747211392,
4.481622085893215,
3.9271726411430175
],
[
0,
0,
6.24692584
]
] | [
true,
true,
true
] |
mp-867135 | -0.788547 | 0 | ScZnPd2 | 0 | ['Sc', 'Zn', 'Pd'] | # generated using pymatgen
data_ScZnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51476932
_cell_length_b 4.51476932
_cell_length_c 4.51476932
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZnPd2
_chemical_formula_sum 'Sc1 Zn1 Pd2'
_cell_volume 65.07163169
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| 225 | [
21,
30,
46,
46
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
3.9099049233465952,
0,
2.2573846600000005
],
[
1.3033016411155318,
3.6862937134573945,
2.2573846600000005
],
[
0,
0,
4.51476932
]
] | [
true,
true,
true
] |
mp-1225810 | -0.284051 | 0 | Cu2SiTe3 | 0.000505 | ['Cu', 'Si', 'Te'] | # generated using pymatgen
data_Cu2SiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27816205
_cell_length_b 7.27816205
_cell_length_c 7.27816205
_cell_angle_alpha 146.02559477
_cell_angle_beta 131.79345016
_cell_angle_gamma 60.28180196
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SiTe3
_chemical_formula_sum 'Cu2 Si1 Te3'
_cell_volume 159.11921111
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.16340700 0.16726600 0.99614100 1
Cu Cu1 1 0.82887500 0.83273400 0.99614100 1
Si Si2 1 0.51049500 0.50000000 0.01049500 1
Te Te3 1 0.91782700 0.66719500 0.25063200 1
Te Te4 1 0.58343800 0.33280500 0.25063200 1
Te Te5 1 0.24595600 0.00000000 0.24595600 1
| 44 | [
29,
29,
14,
52,
52,
52
] | 6 | [
[
0.163407,
0.167266,
0.996141
],
[
0.828875,
0.832734,
0.996141
],
[
0.510495,
0.5,
0.010495
],
[
0.917827,
0.667195,
0.250632
],
[
0.583438,
0.332805,
0.250632
],
[
0.245956,
0,
0.245956
]
] | [
[
5.426249657880159,
0,
-4.850511053117563
],
[
-0.5558710567188416,
4.029035783677019,
-6.035687272234421
],
[
0,
0,
7.27816205
]
] | [
true,
true,
true
] |
mp-1103663 | -3.039155 | 3.5421 | Sr3TaHO6 | 0.058114 | ['H', 'O', 'Sr', 'Ta'] | # generated using pymatgen
data_Sr3TaHO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05399511
_cell_length_b 6.05399511
_cell_length_c 6.25969646
_cell_angle_alpha 117.08201015
_cell_angle_beta 117.08201015
_cell_angle_gamma 91.16456280
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3TaHO6
_chemical_formula_sum 'Sr3 Ta1 H1 O6'
_cell_volume 174.21501258
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.34067900 0.78303400 0.62510300 1
Sr Sr1 1 0.78303400 0.34067900 0.62510300 1
Sr Sr2 1 0.00620900 0.00620900 0.98639800 1
Ta Ta3 1 0.49783500 0.49783500 0.01724200 1
H H4 1 0.21230200 0.21230200 0.53356900 1
O O5 1 0.18575800 0.18575800 0.79996700 1
O O6 1 0.63001700 0.63001700 0.40510200 1
O O7 1 0.71915100 0.71915100 0.99682700 1
O O8 1 0.29824200 0.29824200 0.47725200 1
O O9 1 0.67656400 0.23026000 0.91674300 1
O O10 1 0.23026000 0.67656400 0.91674300 1
| 8 | [
38,
38,
38,
73,
1,
8,
8,
8,
8,
8,
8
] | 11 | [
[
0.340679,
0.783034,
0.625103
],
[
0.783034,
0.340679,
0.625103
],
[
0.006209,
0.006209,
0.986398
],
[
0.497835,
0.497835,
0.017242
],
[
0.212302,
0.212302,
0.533569
],
[
0.185758,
0.185758,
0.799967
],
[
0.630017,
0.630017,
0.405102
],
[
0.719151,
0.719151,
0.996827
],
[
0.298242,
0.298242,
0.477252
],
[
0.676564,
0.23026,
0.916743
],
[
0.23026,
0.676564,
0.916743
]
] | [
[
5.390209621106521,
0,
-2.756174347249208
],
[
-1.5475077363119336,
5.163291543727123,
-2.756174347249208
],
[
0,
0,
6.25969646
]
] | [
true,
true,
true
] |
mp-1227942 | -0.542095 | 0 | BaGaGe | 0.001695 | ['Ba', 'Ga', 'Ge'] | # generated using pymatgen
data_BaGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40690416
_cell_length_b 4.40690416
_cell_length_c 5.10441900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000239
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGaGe
_chemical_formula_sum 'Ba1 Ga1 Ge1'
_cell_volume 85.85076098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.66666700 0.33333300 0.00000000 1
Ga Ga1 1 0.00000000 0.00000000 0.50000000 1
Ge Ge2 1 0.33333300 0.66666700 0.50000000 1
| 187 | [
56,
31,
32
] | 3 | [
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0,
0,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0.5
]
] | [
[
4.40690416,
0,
2.6984505368465775e-16
],
[
-2.203452239198694,
3.816490862689909,
2.6984505368465775e-16
],
[
0,
0,
5.104419
]
] | [
true,
true,
true
] |
mp-1206487 | -0.612906 | 0.1452 | Yb(CdAs)2 | 0 | ['As', 'Cd', 'Yb'] | # generated using pymatgen
data_Yb(CdAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44173668
_cell_length_b 4.44173668
_cell_length_c 7.15215100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001015
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(CdAs)2
_chemical_formula_sum 'Yb1 Cd2 As2'
_cell_volume 122.20047100
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.33333300 0.66666700 0.63763800 1
Cd Cd2 1 0.66666700 0.33333300 0.36236200 1
As As3 1 0.33333300 0.66666700 0.23274500 1
As As4 1 0.66666700 0.33333300 0.76725500 1
| 164 | [
70,
48,
48,
33,
33
] | 5 | [
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.637638
],
[
0.6666666666666666,
0.3333333333333333,
0.362362
],
[
0.3333333333333333,
0.6666666666666666,
0.232745
],
[
0.6666666666666666,
0.3333333333333333,
0.767255
]
] | [
[
4.44173668,
0,
2.719779303908696e-16
],
[
-2.220869021438753,
3.846656408372224,
2.719779303908696e-16
],
[
0,
0,
7.152151
]
] | [
true,
true,
true
] |
mp-1224823 | -0.384408 | 0 | GaGePt6 | 0 | ['Ga', 'Ge', 'Pt'] | # generated using pymatgen
data_GaGePt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60317003
_cell_length_b 5.60317003
_cell_length_c 5.60317003
_cell_angle_alpha 120.21843726
_cell_angle_beta 120.21843726
_cell_angle_gamma 89.62207013
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaGePt6
_chemical_formula_sum 'Ga1 Ge1 Pt6'
_cell_volume 123.97664960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.50000000 0.50000000 0.00000000 1
Pt Pt2 1 0.95165300 0.95165300 0.41285900 1
Pt Pt3 1 0.53879300 0.53879300 0.58714100 1
Pt Pt4 1 0.04834700 0.46120700 0.00000000 1
Pt Pt5 1 0.46120700 0.04834700 0.00000000 1
Pt Pt6 1 0.50000000 0.00000000 0.50000000 1
Pt Pt7 1 0.00000000 0.50000000 0.50000000 1
| 121 | [
31,
32,
78,
78,
78,
78,
78,
78
] | 8 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.951653,
0.951653,
0.412859
],
[
0.538793,
0.538793,
0.587141
],
[
0.048347,
0.461207,
0
],
[
0.461207,
0.048347,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | [
[
4.841771447625536,
0,
-2.8200644733850186
],
[
-1.599760877023698,
4.569848562850442,
-2.8200644733850186
],
[
0,
0,
5.60317003
]
] | [
true,
true,
true
] |
mp-643814 | -2.079848 | 3.3636 | Zn2SiH2O5 | 0.017628 | ['H', 'O', 'Si', 'Zn'] | # generated using pymatgen
data_Zn2SiH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37699687
_cell_length_b 7.37699687
_cell_length_c 7.37699687
_cell_angle_alpha 138.95339175
_cell_angle_beta 109.49138800
_cell_angle_gamma 84.96059701
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2SiH2O5
_chemical_formula_sum 'Zn4 Si2 H4 O10'
_cell_volume 239.65979249
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.86621800 0.65931800 0.20002000 1
Zn Zn1 1 0.13378200 0.33380200 0.79310000 1
Zn Zn2 1 0.45929700 0.65931800 0.79310000 1
Zn Zn3 1 0.54070300 0.33380200 0.20002000 1
Si Si4 1 0.64598400 0.13765400 0.49167000 1
Si Si5 1 0.35401600 0.84568600 0.49167000 1
H H6 1 0.87603600 0.31888400 0.19492000 1
H H7 1 0.12396400 0.31888400 0.44284900 1
H H8 1 0.91073500 0.85286300 0.76359800 1
H H9 1 0.08926500 0.85286300 0.94212800 1
O O10 1 0.86435200 0.06792100 0.52351600 1
O O11 1 0.13564800 0.65916500 0.20356900 1
O O12 1 0.54440400 0.06792100 0.20356900 1
O O13 1 0.45559600 0.65916500 0.52351600 1
O O14 1 0.66646500 0.47181100 0.80534600 1
O O15 1 0.33353500 0.13888200 0.80534600 1
O O16 1 0.80368500 0.46599000 0.26967400 1
O O17 1 0.19631500 0.46599000 0.66230500 1
O O18 1 0.50000000 0.91075700 0.41075700 1
O O19 1 0.00000000 0.97301600 0.97301600 1
| 44 | [
30,
30,
30,
30,
14,
14,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.866218,
0.659318,
0.20002
],
[
0.133782,
0.333802,
0.7931
],
[
0.459297,
0.659318,
0.7931
],
[
0.540703,
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0.20002
],
[
0.645984,
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0.49167
],
[
0.354016,
0.845686,
0.49167
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[
0.876036,
0.318884,
0.19492
],
[
0.123964,
0.318884,
0.442849
],
[
0.910735,
0.852863,
0.763598
],
[
0.089265,
0.852863,
0.942128
],
[
0.864352,
0.067921,
0.523516
],
[
0.135648,
0.659165,
0.203569
],
[
0.544404,
0.067921,
0.203569
],
[
0.455596,
0.659165,
0.523516
],
[
0.666465,
0.471811,
0.805346
],
[
0.333535,
0.138882,
0.805346
],
[
0.803685,
0.46599,
0.269674
],
[
0.196315,
0.46599,
0.662305
],
[
0.5,
0.910757,
0.410757
],
[
0,
0.973016,
0.973016
]
] | [
[
6.954233382433519,
0,
-2.4614469083522934
],
[
-1.2818209211648635,
4.671607199900155,
-5.563551394199113
],
[
0,
0,
7.37699687
]
] | [
true,
true,
true
] |
mp-568529 | -0.238061 | 0 | PrMg2Ni9 | 0.002693 | ['Mg', 'Ni', 'Pr'] | # generated using pymatgen
data_PrMg2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36100213
_cell_length_b 8.36100213
_cell_length_c 8.36100225
_cell_angle_alpha 34.05280085
_cell_angle_beta 34.05280085
_cell_angle_gamma 34.05279534
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMg2Ni9
_chemical_formula_sum 'Pr1 Mg2 Ni9'
_cell_volume 163.37401894
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.85539400 0.85539400 0.85539400 1
Mg Mg2 1 0.14460600 0.14460600 0.14460600 1
Ni Ni3 1 0.08259700 0.58647400 0.58647400 1
Ni Ni4 1 0.91740300 0.41352600 0.41352600 1
Ni Ni5 1 0.66632100 0.66632100 0.66632100 1
Ni Ni6 1 0.58647400 0.58647400 0.08259700 1
Ni Ni7 1 0.41352600 0.91740300 0.41352600 1
Ni Ni8 1 0.33367900 0.33367900 0.33367900 1
Ni Ni9 1 0.50000000 0.50000000 0.50000000 1
Ni Ni10 1 0.41352600 0.41352600 0.91740300 1
Ni Ni11 1 0.58647400 0.08259700 0.58647400 1
| 166 | [
59,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 12 | [
[
0,
0,
0
],
[
0.855394,
0.855394,
0.855394
],
[
0.144606,
0.144606,
0.144606
],
[
0.082597,
0.586474,
0.586474
],
[
0.917403,
0.413526,
0.413526
],
[
0.666321,
0.666321,
0.666321
],
[
0.586474,
0.586474,
0.082597
],
[
0.413526,
0.917403,
0.413526
],
[
0.333679,
0.333679,
0.333679
],
[
0.5,
0.5,
0.5
],
[
0.413526,
0.413526,
0.917403
],
[
0.586474,
0.082597,
0.586474
]
] | [
[
4.681798863720462,
0,
6.927273346528944
],
[
2.1213715585455155,
4.1736103448846755,
6.927273346528944
],
[
0,
0,
8.36100225
]
] | [
true,
true,
true
] |
mp-10626 | -1.010679 | 0 | Yb(SiRh)2 | 0 | ['Yb', 'Si', 'Rh'] | # generated using pymatgen
data_Yb(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75164700
_cell_length_b 5.75164700
_cell_length_c 5.75164700
_cell_angle_alpha 138.23623239
_cell_angle_beta 138.23623239
_cell_angle_gamma 60.54138976
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(SiRh)2
_chemical_formula_sum 'Yb1 Si2 Rh2'
_cell_volume 83.51325214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62540400 0.62540400 0.00000000 1
Si Si2 1 0.37459600 0.37459600 0.00000000 1
Rh Rh3 1 0.25000000 0.75000000 0.50000000 1
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1
| 139 | [
70,
14,
14,
45,
45
] | 5 | [
[
0,
0,
0
],
[
0.625404,
0.625404,
0
],
[
0.374596,
0.374596,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
]
] | [
[
3.830947275051305,
0,
-4.290138248167066
],
[
-0.5575664911841369,
3.79015522533466,
-4.290138248167066
],
[
0,
0,
5.751647
]
] | [
true,
true,
true
] |
mp-759676 | -2.5379 | 0 | V4O7F5 | 0.027527 | ['F', 'O', 'V'] | # generated using pymatgen
data_V4O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28666072
_cell_length_b 5.28666072
_cell_length_c 8.77785032
_cell_angle_alpha 75.06816131
_cell_angle_beta 75.06816131
_cell_angle_gamma 59.14546116
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4O7F5
_chemical_formula_sum 'V4 O7 F5'
_cell_volume 201.15407595
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.78092900 0.52258600 0.61916800 1
V V1 1 0.47741400 0.21907100 0.38083200 1
V V2 1 0.19858900 0.01451000 0.12983700 1
V V3 1 0.98549000 0.80141100 0.87016300 1
O O4 1 0.79840900 0.69583000 0.75515800 1
O O5 1 0.83603800 0.15957700 0.79194500 1
O O6 1 0.84042300 0.16396200 0.20805500 1
O O7 1 0.16687000 0.33780200 0.54157100 1
O O8 1 0.30417000 0.20159100 0.24484200 1
O O9 1 0.20995500 0.79004500 0.00000000 1
O O10 1 0.66219800 0.83313000 0.45842900 1
F F11 1 0.33585800 0.67562200 0.29260700 1
F F12 1 0.32437800 0.66414200 0.70739300 1
F F13 1 0.70704800 0.29295200 0.50000000 1
F F14 1 0.18459300 0.31236000 0.95584600 1
F F15 1 0.68764000 0.81540700 0.04415400 1
| 5 | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | 16 | [
[
0.780929,
0.522586,
0.619168
],
[
0.477414,
0.219071,
0.380832
],
[
0.198589,
0.01451,
0.129837
],
[
0.98549,
0.801411,
0.870163
],
[
0.798409,
0.69583,
0.755158
],
[
0.836038,
0.159577,
0.791945
],
[
0.840423,
0.163962,
0.208055
],
[
0.16687,
0.337802,
0.541571
],
[
0.30417,
0.201591,
0.244842
],
[
0.209955,
0.790045,
0
],
[
0.662198,
0.83313,
0.458429
],
[
0.335858,
0.675622,
0.292607
],
[
0.324378,
0.664142,
0.707393
],
[
0.707048,
0.292952,
0.5
],
[
0.184593,
0.31236,
0.955846
],
[
0.68764,
0.815407,
0.044154
]
] | [
[
5.108146280135197,
0,
1.3622125932217295
],
[
2.4428032383609897,
4.486186661064396,
1.3622125932217295
],
[
0,
0,
8.77785032
]
] | [
true,
true,
true
] |
mp-754736 | -1.948739 | 3.1394 | BaSr3I8 | 0.035569 | ['Ba', 'I', 'Sr'] | # generated using pymatgen
data_BaSr3I8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98925294
_cell_length_b 9.98925294
_cell_length_c 9.98925334
_cell_angle_alpha 131.88950878
_cell_angle_beta 131.88951506
_cell_angle_gamma 70.40358355
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3I8
_chemical_formula_sum 'Ba1 Sr3 I8'
_cell_volume 541.31955582
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.50000000 0.50000000 0.00000000 1
Sr Sr2 1 0.25000000 0.75000000 0.50000000 1
Sr Sr3 1 0.75000000 0.25000000 0.50000000 1
I I4 1 0.87280600 0.38141900 0.00000000 1
I I5 1 0.38141900 0.38141900 0.50861300 1
I I6 1 0.61858100 0.12719400 0.00000000 1
I I7 1 0.12719400 0.12719400 0.50861300 1
I I8 1 0.87280600 0.87280600 0.49138700 1
I I9 1 0.38141900 0.87280600 0.00000000 1
I I10 1 0.12719400 0.61858100 0.00000000 1
I I11 1 0.61858100 0.61858100 0.49138700 1
| 139 | [
56,
38,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53
] | 12 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.872806,
0.381419,
0
],
[
0.381419,
0.381419,
0.508613
],
[
0.618581,
0.127194,
0
],
[
0.127194,
0.127194,
0.508613
],
[
0.872806,
0.872806,
0.491387
],
[
0.381419,
0.872806,
0
],
[
0.127194,
0.618581,
0
],
[
0.618581,
0.618581,
0.491387
]
] | [
[
7.4363369752592146,
0,
-6.669787604541189
],
[
-1.4817574049852091,
7.287215756041222,
-6.669786789468963
],
[
0,
0,
9.98925334
]
] | [
true,
true,
true
] |
mp-862287 | -0.868894 | 0 | BeAlRh2 | 0 | ['Be', 'Al', 'Rh'] | # generated using pymatgen
data_BeAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11289649
_cell_length_b 4.11289649
_cell_length_c 4.11289649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAlRh2
_chemical_formula_sum 'Be1 Al1 Rh2'
_cell_volume 49.19583564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| 225 | [
4,
13,
45,
45
] | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
3.56187284347585,
0,
2.0564482450000003
],
[
1.1872909478252835,
3.358165921794645,
2.0564482450000003
],
[
0,
0,
4.11289649
]
] | [
true,
true,
true
] |
mp-1185135 | -1.031756 | 0 | KBr3 | 0 | ['Br', 'K'] | # generated using pymatgen
data_KBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45091005
_cell_length_b 6.45091005
_cell_length_c 7.71553300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000055
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBr3
_chemical_formula_sum 'K2 Br6'
_cell_volume 278.06001087
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.66666700 0.33333300 0.25000000 1
K K1 1 0.33333300 0.66666700 0.75000000 1
Br Br2 1 0.83261900 0.16738100 0.75000000 1
Br Br3 1 0.33476100 0.16738100 0.75000000 1
Br Br4 1 0.83261900 0.66523900 0.75000000 1
Br Br5 1 0.16738100 0.83261900 0.25000000 1
Br Br6 1 0.66523900 0.83261900 0.25000000 1
Br Br7 1 0.16738100 0.33476100 0.25000000 1
| 194 | [
19,
19,
35,
35,
35,
35,
35,
35
] | 8 | [
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.832619,
0.167381,
0.75
],
[
0.334761,
0.167381,
0.75
],
[
0.832619,
0.665239,
0.75
],
[
0.167381,
0.832619,
0.25
],
[
0.665239,
0.832619,
0.25
],
[
0.167381,
0.334761,
0.25
]
] | [
[
6.45091005,
0,
3.950043172159996e-16
],
[
-3.22545507862801,
5.586651949866197,
3.950043172159996e-16
],
[
0,
0,
7.715533
]
] | [
true,
true,
true
] |
mp-676315 | -1.387993 | 0.1961 | Y2GeI2 | 0 | ['Ge', 'I', 'Y'] | # generated using pymatgen
data_Y2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01558905
_cell_length_b 11.01558905
_cell_length_c 11.01558957
_cell_angle_alpha 22.31521534
_cell_angle_beta 22.31521534
_cell_angle_gamma 22.31521375
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GeI2
_chemical_formula_sum 'Y2 Ge1 I2'
_cell_volume 169.00218046
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.61803900 0.61803900 0.61803900 1
Y Y1 1 0.38196100 0.38196200 0.38196100 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.22208400 0.22208400 0.22208400 1
I I4 1 0.77791600 0.77791600 0.77791600 1
| 166 | [
39,
39,
32,
53,
53
] | 5 | [
[
0.618039,
0.618039,
0.618039
],
[
0.381961,
0.381962,
0.381961
],
[
0,
0,
0
],
[
0.222084,
0.222084,
0.222084
],
[
0.777916,
0.777916,
0.777916
]
] | [
[
4.182639461647152,
0,
10.190619669693888
],
[
2.009962979005095,
3.668040578995404,
10.190619669693888
],
[
0,
0,
11.01558957
]
] | [
true,
true,
true
] |
mp-550220 | -1.792285 | 1.6039 | CoGeO3 | 0 | ['Co', 'Ge', 'O'] | # generated using pymatgen
data_CoGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19232247
_cell_length_b 6.69275904
_cell_length_c 6.68997542
_cell_angle_alpha 85.64142762
_cell_angle_beta 81.64779130
_cell_angle_gamma 81.38299526
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoGeO3
_chemical_formula_sum 'Co4 Ge4 O12'
_cell_volume 227.07110290
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.24927200 0.09852700 0.89980700 1
Co Co1 1 0.75100300 0.26231000 0.73722500 1
Co Co2 1 0.75124400 0.90949300 0.09506500 1
Co Co3 1 0.25034400 0.73294900 0.26741800 1
Ge Ge4 1 0.71567300 0.79236800 0.60452400 1
Ge Ge5 1 0.21507400 0.60661200 0.79469500 1
Ge Ge6 1 0.78285700 0.39566700 0.20723700 1
Ge Ge7 1 0.28555200 0.20568900 0.39331500 1
O O8 1 0.40793800 0.70826600 0.57048700 1
O O9 1 0.09098000 0.42930200 0.29131600 1
O O10 1 0.88717100 0.86166700 0.36979300 1
O O11 1 0.63571300 0.97280100 0.79344200 1
O O12 1 0.13302900 0.79628500 0.97411900 1
O O13 1 0.59096400 0.29109000 0.43009800 1
O O14 1 0.90958500 0.56959400 0.70868400 1
O O15 1 0.61113400 0.62997200 0.13825300 1
O O16 1 0.38604800 0.37194000 0.86441000 1
O O17 1 0.36770700 0.02537500 0.20444200 1
O O18 1 0.86361400 0.20468400 0.02799400 1
O O19 1 0.11509600 0.13541100 0.62767700 1
| 5 | [
27,
27,
27,
27,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0.249272,
0.098527,
0.899807
],
[
0.751003,
0.26231,
0.737225
],
[
0.751244,
0.909493,
0.095065
],
[
0.250344,
0.732949,
0.267418
],
[
0.715673,
0.792368,
0.604524
],
[
0.215074,
0.606612,
0.794695
],
[
0.782857,
0.395667,
0.207237
],
[
0.285552,
0.205689,
0.393315
],
[
0.407938,
0.708266,
0.570487
],
[
0.09098,
0.429302,
0.291316
],
[
0.887171,
0.861667,
0.369793
],
[
0.635713,
0.972801,
0.793442
],
[
0.133029,
0.796285,
0.974119
],
[
0.590964,
0.29109,
0.430098
],
[
0.909585,
0.569594,
0.708684
],
[
0.611134,
0.629972,
0.138253
],
[
0.386048,
0.37194,
0.86441
],
[
0.367707,
0.025375,
0.204442
],
[
0.863614,
0.204684,
0.027994
],
[
0.115096,
0.135411,
0.627677
]
] | [
[
5.137251861558256,
0,
0.754225392958317
],
[
0.9388420050195943,
6.607033203481472,
0.508636909008639
],
[
0,
0,
6.68997542
]
] | [
true,
true,
true
] |
mp-571044 | -0.915204 | 0 | CeSi2Ir3 | 0.02541 | ['Ce', 'Si', 'Ir'] | # generated using pymatgen
data_CeSi2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58174305
_cell_length_b 5.58174305
_cell_length_c 3.72460800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998869
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi2Ir3
_chemical_formula_sum 'Ce1 Si2 Ir3'
_cell_volume 100.49649910
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.66666700 0.33333300 0.00000000 1
Si Si2 1 0.33333300 0.66666700 0.00000000 1
Ir Ir3 1 0.50000000 0.00000000 0.50000000 1
Ir Ir4 1 0.00000000 0.50000000 0.50000000 1
Ir Ir5 1 0.50000000 0.50000000 0.50000000 1
| 191 | [
58,
14,
14,
77,
77,
77
] | 6 | [
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] | [
[
5.58174305,
0,
3.417831879922742e-16
],
[
-2.7908705707976766,
4.833931829606077,
3.417831879922742e-16
],
[
0,
0,
3.724608
]
] | [
true,
true,
true
] |
mp-766870 | -1.852288 | 0 | Mn5O9F | 0.069792 | ['F', 'Mn', 'O'] | # generated using pymatgen
data_Mn5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07527745
_cell_length_b 5.11510827
_cell_length_c 7.92404417
_cell_angle_alpha 109.76943269
_cell_angle_beta 78.26181952
_cell_angle_gamma 80.14996462
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5O9F
_chemical_formula_sum 'Mn5 O9 F1'
_cell_volume 183.00366271
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.99679400 0.19425300 0.40128800 1
Mn Mn1 1 0.98432600 0.00649200 0.00993300 1
Mn Mn2 1 0.99420100 0.59907600 0.20069700 1
Mn Mn3 1 0.00066600 0.79327700 0.59054900 1
Mn Mn4 1 0.00200100 0.41347200 0.79793500 1
O O5 1 0.18775600 0.21228000 0.16912800 1
O O6 1 0.19791100 0.80703600 0.36083700 1
O O7 1 0.19880900 0.41868500 0.56104300 1
O O8 1 0.19028600 0.61636100 0.96813600 1
O O9 1 0.80805400 0.38702700 0.02825800 1
O O10 1 0.78483200 0.98244000 0.26390700 1
O O11 1 0.79958000 0.58628300 0.44171800 1
O O12 1 0.80922000 0.18528100 0.63935200 1
O O13 1 0.80971400 0.78622000 0.82902700 1
F F14 1 0.23298900 0.01205300 0.73491700 1
| 1 | [
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | 15 | [
[
0.996794,
0.194253,
0.401288
],
[
0.984326,
0.006492,
0.009933
],
[
0.994201,
0.599076,
0.200697
],
[
0.000666,
0.793277,
0.590549
],
[
0.002001,
0.413472,
0.797935
],
[
0.187756,
0.21228,
0.169128
],
[
0.197911,
0.807036,
0.360837
],
[
0.198809,
0.418685,
0.561043
],
[
0.190286,
0.616361,
0.968136
],
[
0.808054,
0.387027,
0.028258
],
[
0.784832,
0.98244,
0.263907
],
[
0.79958,
0.586283,
0.441718
],
[
0.80922,
0.185281,
0.639352
],
[
0.809714,
0.78622,
0.829027
],
[
0.232989,
0.012053,
0.734917
]
] | [
[
4.969140511455332,
0,
1.0325133277066907
],
[
1.2532233894150175,
4.647630760136838,
-1.7301133105884723
],
[
0,
0,
7.92404417
]
] | [
true,
true,
true
] |
mp-552963 | -3.261533 | 0.8289 | Pr2Ti2S2O5 | 0 | ['O', 'Pr', 'S', 'Ti'] | # generated using pymatgen
data_Pr2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.02598015
_cell_length_b 12.02598015
_cell_length_c 12.02598015
_cell_angle_alpha 161.39048286
_cell_angle_beta 161.39048286
_cell_angle_gamma 26.43617744
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ti2S2O5
_chemical_formula_sum 'Pr2 Ti2 S2 O5'
_cell_volume 177.05331916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.66570400 0.66570400 0.00000000 1
Pr Pr1 1 0.33429600 0.33429600 0.00000000 1
Ti Ti2 1 0.07736400 0.07736400 0.00000000 1
Ti Ti3 1 0.92263600 0.92263600 0.00000000 1
S S4 1 0.79670400 0.79670400 0.00000000 1
S S5 1 0.20329600 0.20329600 0.00000000 1
O O6 1 0.09604200 0.59604200 0.50000000 1
O O7 1 0.90395800 0.40395800 0.50000000 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.40395800 0.90395800 0.50000000 1
O O10 1 0.59604200 0.09604200 0.50000000 1
| 139 | [
59,
59,
22,
22,
16,
16,
8,
8,
8,
8,
8
] | 11 | [
[
0.665704,
0.665704,
0
],
[
0.334296,
0.334296,
0
],
[
0.077364,
0.077364,
0
],
[
0.922636,
0.922636,
0
],
[
0.796704,
0.796704,
0
],
[
0.203296,
0.203296,
0
],
[
0.096042,
0.596042,
0.5
],
[
0.903958,
0.403958,
0.5
],
[
0,
0,
0
],
[
0.403958,
0.903958,
0.5
],
[
0.596042,
0.096042,
0.5
]
] | [
[
3.8376915131251823,
0,
-11.39720678141276
],
[
-0.10301920798004656,
3.836308537213895,
-11.39720678141276
],
[
0,
0,
12.02598015
]
] | [
true,
true,
true
] |
mp-1025252 | -1.974545 | 1.5642 | Cs2MnCl4 | 0.013961 | ['Cs', 'Mn', 'Cl'] | # generated using pymatgen
data_Cs2MnCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30479919
_cell_length_b 9.30479919
_cell_length_c 9.30479919
_cell_angle_alpha 147.38676281
_cell_angle_beta 147.38676281
_cell_angle_gamma 46.79145607
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MnCl4
_chemical_formula_sum 'Cs2 Mn1 Cl4'
_cell_volume 233.15592305
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.35647700 0.35647700 0.00000000 1
Cs Cs1 1 0.64352300 0.64352300 0.00000000 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.14718900 0.14718900 0.00000000 1
Cl Cl4 1 0.85281100 0.85281100 0.00000000 1
Cl Cl5 1 0.50000000 0.00000000 0.50000000 1
Cl Cl6 1 0.00000000 0.50000000 0.50000000 1
| 139 | [
55,
55,
25,
17,
17,
17,
17
] | 7 | [
[
0.356477,
0.356477,
0
],
[
0.643523,
0.643523,
0
],
[
0,
0,
0
],
[
0.147189,
0.147189,
0
],
[
0.852811,
0.852811,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | [
[
5.014964859706746,
0,
-7.837691970352698
],
[
-0.4291961461884127,
4.9965651413936865,
-7.837691970352698
],
[
0,
0,
9.30479919
]
] | [
true,
true,
true
] |
mp-570668 | -2.072924 | 0.282 | LaSe2 | 0 | ['La', 'Se'] | # generated using pymatgen
data_LaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28006800
_cell_length_b 8.56277300
_cell_length_c 8.63809166
_cell_angle_alpha 89.78884712
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSe2
_chemical_formula_sum 'La4 Se8'
_cell_volume 316.57743705
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.22024000 0.12776700 0.72354400 1
La La1 1 0.27976000 0.62776700 0.72354400 1
La La2 1 0.77976000 0.87223300 0.27645600 1
La La3 1 0.72024000 0.37223300 0.27645600 1
Se Se4 1 0.67765000 0.11723900 0.99762900 1
Se Se5 1 0.17765000 0.38276100 0.00237100 1
Se Se6 1 0.82235000 0.61723900 0.99762900 1
Se Se7 1 0.75862300 0.87490500 0.63451500 1
Se Se8 1 0.25862300 0.62509500 0.36548500 1
Se Se9 1 0.32235000 0.88276100 0.00237100 1
Se Se10 1 0.74137700 0.37490500 0.63451500 1
Se Se11 1 0.24137700 0.12509500 0.36548500 1
| 14 | [
57,
57,
57,
57,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | [
[
0.22024,
0.127767,
0.723544
],
[
0.27976,
0.627767,
0.723544
],
[
0.77976,
0.872233,
0.276456
],
[
0.72024,
0.372233,
0.276456
],
[
0.67765,
0.117239,
0.997629
],
[
0.17765,
0.382761,
0.002371
],
[
0.82235,
0.617239,
0.997629
],
[
0.758623,
0.874905,
0.634515
],
[
0.258623,
0.625095,
0.365485
],
[
0.32235,
0.882761,
0.002371
],
[
0.741377,
0.374905,
0.634515
],
[
0.241377,
0.125095,
0.365485
]
] | [
[
4.280068,
0,
2.620785788166507e-16
],
[
1.3769895696672472e-15,
8.562714852279049,
0.03155642705996125
],
[
0,
0,
8.63809166
]
] | [
true,
true,
true
] |
mp-973935 | 0.061308 | 0 | OsN2 | 0.061308 | ['Os', 'N'] | # generated using pymatgen
data_OsN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82418889
_cell_length_b 2.82418889
_cell_length_c 4.96432300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997393
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsN2
_chemical_formula_sum 'Os1 N2'
_cell_volume 34.29085044
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.00000000 0.00000000 0.00000000 1
N N1 1 0.00000000 0.00000000 0.38356700 1
N N2 1 0.00000000 0.00000000 0.61643300 1
| 191 | [
76,
7,
7
] | 3 | [
[
0,
0,
0
],
[
0,
0,
0.383567
],
[
0,
0,
0.616433
]
] | [
[
2.82418889,
0,
1.729316942163008e-16
],
[
-1.4120933321341185,
2.445819966338854,
1.729316942163008e-16
],
[
0,
0,
4.964323
]
] | [
true,
true,
true
] |
mp-1217143 | -1.450797 | 0 | Ti3AgS6 | 0.002949 | ['Ag', 'S', 'Ti'] | # generated using pymatgen
data_Ti3AgS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31396105
_cell_length_b 7.31396105
_cell_length_c 7.31396110
_cell_angle_alpha 47.93670747
_cell_angle_beta 47.93670747
_cell_angle_gamma 47.93670688
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3AgS6
_chemical_formula_sum 'Ti3 Ag1 S6'
_cell_volume 197.53090218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Ti Ti1 1 0.16726400 0.16726400 0.16726400 1
Ti Ti2 1 0.83273600 0.83273600 0.83273600 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.57005700 0.24536400 0.90752000 1
S S5 1 0.90752000 0.57005700 0.24536400 1
S S6 1 0.24536400 0.90752000 0.57005700 1
S S7 1 0.75463600 0.09248000 0.42994300 1
S S8 1 0.09248000 0.42994300 0.75463600 1
S S9 1 0.42994300 0.75463600 0.09248000 1
| 148 | [
22,
22,
22,
47,
16,
16,
16,
16,
16,
16
] | 10 | [
[
0.5,
0.5,
0.5
],
[
0.167264,
0.167264,
0.167264
],
[
0.832736,
0.832736,
0.832736
],
[
0,
0,
0
],
[
0.570057,
0.245364,
0.90752
],
[
0.90752,
0.570057,
0.245364
],
[
0.245364,
0.90752,
0.570057
],
[
0.754636,
0.09248,
0.429943
],
[
0.09248,
0.429943,
0.754636
],
[
0.429943,
0.754636,
0.09248
]
] | [
[
5.4299227772268495,
0,
4.899996415740542
],
[
2.178376921704931,
4.973804917126354,
4.899996415740542
],
[
0,
0,
7.3139611
]
] | [
true,
true,
true
] |
mp-1206941 | -0.575991 | 0 | Rb(CoP)2 | 0 | ['Co', 'P', 'Rb'] | # generated using pymatgen
data_Rb(CoP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44395854
_cell_length_b 7.44395854
_cell_length_c 7.44395854
_cell_angle_alpha 151.21017487
_cell_angle_beta 151.21017487
_cell_angle_gamma 41.16784648
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(CoP)2
_chemical_formula_sum 'Rb1 Co2 P2'
_cell_volume 95.46340065
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
P P3 1 0.33535300 0.33535300 0.00000000 1
P P4 1 0.66464700 0.66464700 0.00000000 1
| 139 | [
37,
27,
27,
15,
15
] | 5 | [
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.335353,
0.335353,
0
],
[
0.664647,
0.664647,
0
]
] | [
[
3.584995899277347,
0,
-6.523827338871219
],
[
-0.23616245320892115,
3.5772088132410915,
-6.523827338871219
],
[
0,
0,
7.44395854
]
] | [
true,
true,
true
] |
mp-567807 | -0.824256 | 0 | TmZrSb | 0 | ['Tm', 'Zr', 'Sb'] | # generated using pymatgen
data_TmZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75117031
_cell_length_b 8.75117031
_cell_length_c 8.75117031
_cell_angle_alpha 151.83238088
_cell_angle_beta 151.83238088
_cell_angle_gamma 40.25813271
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZrSb
_chemical_formula_sum 'Tm2 Zr2 Sb2'
_cell_volume 149.04494511
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.32433600 0.32433600 0.00000000 1
Tm Tm1 1 0.67566400 0.67566400 0.00000000 1
Zr Zr2 1 0.00000000 0.50000000 0.50000000 1
Zr Zr3 1 0.50000000 0.00000000 0.50000000 1
Sb Sb4 1 0.13530700 0.13530700 0.00000000 1
Sb Sb5 1 0.86469300 0.86469300 0.00000000 1
| 139 | [
69,
69,
40,
40,
51,
51
] | 6 | [
[
0.324336,
0.324336,
0
],
[
0.675664,
0.675664,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.135307,
0.135307,
0
],
[
0.864693,
0.864693,
0
]
] | [
[
4.1310128568494155,
0,
-7.7147724899163626
],
[
-0.2600138211089806,
4.1228218535715895,
-7.7147724899163626
],
[
0,
0,
8.75117031
]
] | [
true,
true,
true
] |
mp-862259 | -0.268877 | 0 | Sc3Al | 0 | ['Sc', 'Al'] | # generated using pymatgen
data_Sc3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31479981
_cell_length_b 6.31479981
_cell_length_c 5.04770800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999801
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Al
_chemical_formula_sum 'Sc6 Al2'
_cell_volume 174.31872419
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.82859900 0.17140100 0.75000000 1
Sc Sc1 1 0.34280300 0.17140100 0.75000000 1
Sc Sc2 1 0.82859900 0.65719700 0.75000000 1
Sc Sc3 1 0.17140100 0.82859900 0.25000000 1
Sc Sc4 1 0.65719700 0.82859900 0.25000000 1
Sc Sc5 1 0.17140100 0.34280300 0.25000000 1
Al Al6 1 0.66666700 0.33333300 0.25000000 1
Al Al7 1 0.33333300 0.66666700 0.75000000 1
| 194 | [
21,
21,
21,
21,
21,
21,
13,
13
] | 8 | [
[
0.828599,
0.171401,
0.75
],
[
0.342803,
0.171401,
0.75
],
[
0.828599,
0.657197,
0.75
],
[
0.171401,
0.828599,
0.25
],
[
0.657197,
0.828599,
0.25
],
[
0.171401,
0.342803,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.75
]
] | [
[
6.31479981,
0,
3.8666996872864074e-16
],
[
-3.1573997150581494,
5.468777164936121,
3.8666996872864074e-16
],
[
0,
0,
5.047708
]
] | [
true,
true,
true
] |
mvc-15303 | -1.859534 | 1.6831 | ReSbO6 | 0.04523 | ['O', 'Re', 'Sb'] | # generated using pymatgen
data_ReSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38235000
_cell_length_b 5.21642900
_cell_length_c 5.36350923
_cell_angle_alpha 89.98314299
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReSbO6
_chemical_formula_sum 'Re2 Sb2 O12'
_cell_volume 206.54607466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.50000000 0.50000000 0.00000000 1
Re Re1 1 0.00000000 0.50000000 0.00000000 1
Sb Sb2 1 0.50000000 0.00000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.54979400 0.68928200 0.28757300 1
O O5 1 0.95044800 0.79274300 0.80905800 1
O O6 1 0.04979400 0.31071800 0.71242700 1
O O7 1 0.45044800 0.20725700 0.19094200 1
O O8 1 0.54955200 0.79274300 0.80905800 1
O O9 1 0.04955200 0.20725700 0.19094200 1
O O10 1 0.75000000 0.11999200 0.47702300 1
O O11 1 0.95020600 0.68928200 0.28757300 1
O O12 1 0.25000000 0.58526400 0.01628800 1
O O13 1 0.45020600 0.31071800 0.71242700 1
O O14 1 0.25000000 0.88000800 0.52297700 1
O O15 1 0.75000000 0.41473600 0.98371200 1
| 11 | [
75,
75,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0.5
],
[
0.549794,
0.689282,
0.287573
],
[
0.950448,
0.792743,
0.809058
],
[
0.049794,
0.310718,
0.712427
],
[
0.450448,
0.207257,
0.190942
],
[
0.549552,
0.792743,
0.809058
],
[
0.049552,
0.207257,
0.190942
],
[
0.75,
0.119992,
0.477023
],
[
0.950206,
0.689282,
0.287573
],
[
0.25,
0.585264,
0.016288
],
[
0.450206,
0.310718,
0.712427
],
[
0.25,
0.880008,
0.522977
],
[
0.75,
0.414736,
0.983712
]
] | [
[
7.38235,
0,
4.520385648842731e-16
],
[
8.388657262270137e-16,
5.2164287742336946,
0.0015347272573301156
],
[
0,
0,
5.36350923
]
] | [
true,
true,
true
] |
mp-757085 | -2.005335 | 0.7183 | Li2CrCoO4 | 0.074939 | ['Co', 'Cr', 'Li', 'O'] | # generated using pymatgen
data_Li2CrCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91932662
_cell_length_b 5.91297756
_cell_length_c 5.90493751
_cell_angle_alpha 119.88880580
_cell_angle_beta 89.71660703
_cell_angle_gamma 60.06904494
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrCoO4
_chemical_formula_sum 'Li4 Cr2 Co2 O8'
_cell_volume 146.17800283
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.49539900 0.00643100 0.50450600 1
Li Li1 1 0.99599500 0.50745800 0.00668500 1
Li Li2 1 0.99740100 0.50485300 0.50329100 1
Li Li3 1 0.99791600 0.00574900 0.50392000 1
Cr Cr4 1 0.49780800 0.50424000 0.50291600 1
Cr Cr5 1 0.99788000 0.00432000 0.00285700 1
Co Co6 1 0.49777500 0.00437000 0.00285700 1
Co Co7 1 0.49768600 0.50440700 0.00297800 1
O O8 1 0.74001000 0.01992800 0.24623400 1
O O9 1 0.25450600 0.51985300 0.76113300 1
O O10 1 0.74093900 0.48889200 0.24474900 1
O O11 1 0.25559600 0.98861600 0.75943400 1
O O12 1 0.26647400 0.49521700 0.25254100 1
O O13 1 0.73770400 0.02180700 0.77954300 1
O O14 1 0.25761100 0.98718000 0.22646500 1
O O15 1 0.72882000 0.51364200 0.75338700 1
| 74 | [
3,
3,
3,
3,
24,
24,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | [
[
0.495399,
0.006431,
0.504506
],
[
0.995995,
0.507458,
0.006685
],
[
0.997401,
0.504853,
0.503291
],
[
0.997916,
0.005749,
0.50392
],
[
0.497808,
0.50424,
0.502916
],
[
0.99788,
0.00432,
0.002857
],
[
0.497775,
0.00437,
0.002857
],
[
0.497686,
0.504407,
0.002978
],
[
0.74001,
0.019928,
0.246234
],
[
0.254506,
0.519853,
0.761133
],
[
0.740939,
0.488892,
0.244749
],
[
0.255596,
0.988616,
0.759434
],
[
0.266474,
0.495217,
0.252541
],
[
0.737704,
0.021807,
0.779543
],
[
0.257611,
0.98718,
0.226465
],
[
0.72882,
0.513642,
0.753387
]
] | [
[
5.919254214042022,
0,
0.029277701179951897
],
[
2.964926003824519,
4.182151161407346,
-2.946545278804978
],
[
0,
0,
5.90493751
]
] | [
true,
true,
true
] |
mp-1070264 | -0.806966 | 0 | La2Ni2I | 0 | ['I', 'La', 'Ni'] | # generated using pymatgen
data_La2Ni2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16257415
_cell_length_b 4.16257415
_cell_length_c 8.91793300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000235
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ni2I
_chemical_formula_sum 'La2 Ni2 I1'
_cell_volume 133.81931176
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.21048500 1
La La1 1 0.00000000 0.00000000 0.78951500 1
Ni Ni2 1 0.33333300 0.66666700 0.00000000 1
Ni Ni3 1 0.66666700 0.33333300 0.00000000 1
I I4 1 0.66666700 0.33333300 0.50000000 1
| 187 | [
57,
57,
28,
28,
53
] | 5 | [
[
0,
0,
0.210485
],
[
0,
0,
0.789515
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.6666666666666666,
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0
],
[
0.6666666666666666,
0.3333333333333333,
0.5
]
] | [
[
4.16257415,
0,
2.5488415545055076e-16
],
[
-2.081287222855622,
3.6048948736719293,
2.5488415545055076e-16
],
[
0,
0,
8.917933
]
] | [
true,
true,
true
] |
mp-1025227 | -2.27826 | 0.0009 | Rb2MgCl4 | 0 | ['Cl', 'Mg', 'Rb'] | # generated using pymatgen
data_Rb2MgCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93944748
_cell_length_b 8.93944748
_cell_length_c 8.93944748
_cell_angle_alpha 147.12756460
_cell_angle_beta 147.12756460
_cell_angle_gamma 47.17493906
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MgCl4
_chemical_formula_sum 'Rb2 Mg1 Cl4'
_cell_volume 209.65902764
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.35631700 0.35631700 0.00000000 1
Rb Rb1 1 0.64368300 0.64368300 0.00000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.15397100 0.15397100 0.00000000 1
Cl Cl4 1 0.84602900 0.84602900 0.00000000 1
Cl Cl5 1 0.50000000 0.00000000 0.50000000 1
Cl Cl6 1 0.00000000 0.50000000 0.50000000 1
| 139 | [
37,
37,
12,
17,
17,
17,
17
] | 7 | [
[
0.356317,
0.356317,
0
],
[
0.643683,
0.643683,
0
],
[
0,
0,
0
],
[
0.153971,
0.153971,
0
],
[
0.846029,
0.846029,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | [
[
4.852067947965144,
0,
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[
-0.42225981860106065,
4.833659071269475,
-7.508072847009922
],
[
0,
0,
8.93944748
]
] | [
true,
true,
true
] |
mp-18198 | -1.001831 | 0 | ScSnPt | 0 | ['Sc', 'Sn', 'Pt'] | # generated using pymatgen
data_ScSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45325820
_cell_length_b 7.45325820
_cell_length_c 7.43038400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000178
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSnPt
_chemical_formula_sum 'Sc6 Sn6 Pt6'
_cell_volume 357.46556785
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.40458400 0.01801200 0.25000000 1
Sc Sc1 1 0.61342800 0.59541600 0.25000000 1
Sc Sc2 1 0.98198800 0.38657200 0.25000000 1
Sc Sc3 1 0.38657200 0.98198800 0.75000000 1
Sc Sc4 1 0.59541600 0.61342800 0.75000000 1
Sc Sc5 1 0.01801200 0.40458400 0.75000000 1
Sn Sn6 1 0.27260600 0.27260600 0.00000000 1
Sn Sn7 1 0.00000000 0.72739400 0.00000000 1
Sn Sn8 1 0.00000000 0.72739400 0.50000000 1
Sn Sn9 1 0.72739400 0.00000000 0.50000000 1
Sn Sn10 1 0.27260600 0.27260600 0.50000000 1
Sn Sn11 1 0.72739400 0.00000000 0.00000000 1
Pt Pt12 1 0.00000000 0.00000000 0.75000000 1
Pt Pt13 1 0.00000000 0.00000000 0.25000000 1
Pt Pt14 1 0.66666700 0.33333300 0.96342400 1
Pt Pt15 1 0.33333300 0.66666700 0.46342400 1
Pt Pt16 1 0.33333300 0.66666700 0.03657600 1
Pt Pt17 1 0.66666700 0.33333300 0.53657600 1
| 190 | [
21,
21,
21,
21,
21,
21,
50,
50,
50,
50,
50,
50,
78,
78,
78,
78,
78,
78
] | 18 | [
[
0.404584,
0.018012,
0.25
],
[
0.613428,
0.595416,
0.25
],
[
0.981988,
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0.25
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[
0.386572,
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0.75
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[
0.595416,
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0.75
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[
0.018012,
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0.75
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[
0.272606,
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0
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[
0,
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0
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[
0,
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0.5
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[
0.727394,
0,
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[
0.272606,
0.272606,
0.5
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[
0.727394,
0,
0
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[
0,
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0.75
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[
0,
0,
0.25
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[
0.6666666666666666,
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0.963424
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[
0.3333333333333333,
0.6666666666666666,
0.463424
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[
0.3333333333333333,
0.6666666666666666,
0.036576
],
[
0.6666666666666666,
0.3333333333333333,
0.536576
]
] | [
[
7.4532582,
0,
4.563804398924382e-16
],
[
-3.7266293005276054,
6.454710826390007,
4.563804398924382e-16
],
[
0,
0,
7.430384
]
] | [
true,
true,
true
] |
mp-1095424 | -1.062684 | 0 | Pr4Mn2As5 | 0.070985 | ['As', 'Mn', 'Pr'] | # generated using pymatgen
data_Pr4Mn2As5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21571587
_cell_length_b 4.21571587
_cell_length_c 17.58173900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999795
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4Mn2As5
_chemical_formula_sum 'Pr4 Mn2 As5'
_cell_volume 270.60457489
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.66666700 0.33333300 0.89923100 1
Pr Pr1 1 0.33333300 0.66666700 0.10076900 1
Pr Pr2 1 0.00000000 0.00000000 0.69791700 1
Pr Pr3 1 0.00000000 0.00000000 0.30208300 1
Mn Mn4 1 0.66666700 0.33333300 0.45219500 1
Mn Mn5 1 0.33333300 0.66666700 0.54780500 1
As As6 1 0.66666700 0.33333300 0.59002200 1
As As7 1 0.33333300 0.66666700 0.40997800 1
As As8 1 0.66666700 0.33333300 0.20282400 1
As As9 1 0.33333300 0.66666700 0.79717600 1
As As10 1 0.00000000 0.00000000 0.00000000 1
| 164 | [
59,
59,
59,
59,
25,
25,
33,
33,
33,
33,
33
] | 11 | [
[
0.6666666666666666,
0.3333333333333333,
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[
0.3333333333333333,
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[
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[
0,
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[
0.6666666666666666,
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[
0.3333333333333333,
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[
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0.202824
],
[
0.3333333333333333,
0.6666666666666666,
0.797176
],
[
0,
0,
0
]
] | [
[
4.21571587,
0,
2.5813814731551e-16
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[
-2.1078578043729257,
3.65091711397479,
2.5813814731551e-16
],
[
0,
0,
17.581739
]
] | [
true,
true,
true
] |
mp-1102869 | -1.122477 | 0 | ZrSiIr | 0 | ['Ir', 'Si', 'Zr'] | # generated using pymatgen
data_ZrSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98954600
_cell_length_b 6.59133300
_cell_length_c 7.45097600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiIr
_chemical_formula_sum 'Zr4 Si4 Ir4'
_cell_volume 195.93404054
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.01858300 0.31793500 1
Zr Zr1 1 0.25000000 0.51858300 0.18206500 1
Zr Zr2 1 0.75000000 0.98141700 0.68206500 1
Zr Zr3 1 0.75000000 0.48141700 0.81793500 1
Si Si4 1 0.25000000 0.27860300 0.61840600 1
Si Si5 1 0.25000000 0.77860300 0.88159400 1
Si Si6 1 0.75000000 0.72139700 0.38159400 1
Si Si7 1 0.75000000 0.22139700 0.11840600 1
Ir Ir8 1 0.25000000 0.15197500 0.93495300 1
Ir Ir9 1 0.25000000 0.65197500 0.56504700 1
Ir Ir10 1 0.75000000 0.84802500 0.06504700 1
Ir Ir11 1 0.75000000 0.34802500 0.43495300 1
| 62 | [
40,
40,
40,
40,
14,
14,
14,
14,
77,
77,
77,
77
] | 12 | [
[
0.25,
0.018583,
0.317935
],
[
0.25,
0.518583,
0.182065
],
[
0.75,
0.981417,
0.682065
],
[
0.75,
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],
[
0.25,
0.278603,
0.618406
],
[
0.25,
0.778603,
0.881594
],
[
0.75,
0.721397,
0.381594
],
[
0.75,
0.221397,
0.118406
],
[
0.25,
0.151975,
0.934953
],
[
0.25,
0.651975,
0.565047
],
[
0.75,
0.848025,
0.065047
],
[
0.75,
0.348025,
0.434953
]
] | [
[
3.989546,
0,
2.4428923694755633e-16
],
[
1.0599671888861052e-15,
6.591333,
4.0360274302821603e-16
],
[
0,
0,
7.450976
]
] | [
true,
true,
true
] |
mp-1206898 | -0.718561 | 0 | Y2InGe2 | 0.007237 | ['Ge', 'In', 'Y'] | # generated using pymatgen
data_Y2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16407300
_cell_length_b 7.43411600
_cell_length_c 7.43411600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2InGe2
_chemical_formula_sum 'Y4 In2 Ge4'
_cell_volume 230.13199446
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.17914000 0.67914000 1
Y Y1 1 0.50000000 0.82086000 0.32086000 1
Y Y2 1 0.50000000 0.32086000 0.17914000 1
Y Y3 1 0.50000000 0.67914000 0.82086000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.00000000 0.50000000 0.50000000 1
Ge Ge6 1 0.00000000 0.62113000 0.12113000 1
Ge Ge7 1 0.00000000 0.37887000 0.87887000 1
Ge Ge8 1 0.00000000 0.87887000 0.62113000 1
Ge Ge9 1 0.00000000 0.12113000 0.37887000 1
| 127 | [
39,
39,
39,
39,
49,
49,
32,
32,
32,
32
] | 10 | [
[
0.5,
0.17914,
0.67914
],
[
0.5,
0.82086,
0.32086
],
[
0.5,
0.32086,
0.17914
],
[
0.5,
0.67914,
0.82086
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0,
0.62113,
0.12113
],
[
0,
0.37887,
0.87887
],
[
0,
0.87887,
0.62113
],
[
0,
0.12113,
0.37887
]
] | [
[
4.164073,
0,
2.5497593354329586e-16
],
[
1.1954970319923478e-15,
7.434116,
4.552083181945063e-16
],
[
0,
0,
7.434116
]
] | [
true,
true,
true
] |
mp-1113580 | -2.183913 | 3.7384 | Rb2TmAgCl6 | 0 | ['Ag', 'Cl', 'Rb', 'Tm'] | # generated using pymatgen
data_Rb2TmAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56327777
_cell_length_b 7.56327777
_cell_length_c 7.56327777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TmAgCl6
_chemical_formula_sum 'Rb2 Tm1 Ag1 Cl6'
_cell_volume 305.92513075
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.75714000 0.24286000 0.24286000 1
Cl Cl5 1 0.24286000 0.24286000 0.75714000 1
Cl Cl6 1 0.24286000 0.75714000 0.75714000 1
Cl Cl7 1 0.24286000 0.75714000 0.24286000 1
Cl Cl8 1 0.75714000 0.24286000 0.75714000 1
Cl Cl9 1 0.75714000 0.75714000 0.24286000 1
| 225 | [
37,
37,
69,
47,
17,
17,
17,
17,
17,
17
] | 10 | [
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75714,
0.24286,
0.24286
],
[
0.24286,
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],
[
0.24286,
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0.75714
],
[
0.24286,
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],
[
0.75714,
0.24286,
0.75714
],
[
0.75714,
0.75714,
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]
] | [
[
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0,
3.781638885000001
],
[
2.1833302282327063,
6.175390439811675,
3.781638885000001
],
[
0,
0,
7.56327777
]
] | [
true,
true,
true
] |
mp-21437 | -1.638986 | 1.2382 | Fe2TeO6 | 0 | ['Fe', 'O', 'Te'] | # generated using pymatgen
data_Fe2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67130400
_cell_length_b 4.67130300
_cell_length_c 9.21703600
_cell_angle_alpha 89.99999378
_cell_angle_beta 89.99998152
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2TeO6
_chemical_formula_sum 'Fe4 Te2 O12'
_cell_volume 201.12564664
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.49999900 0.49999900 0.16508000 1
Fe Fe1 1 0.99999900 0.00000000 0.66508100 1
Fe Fe2 1 0.00000000 0.00000000 0.33491900 1
Fe Fe3 1 0.49999900 0.50000000 0.83491800 1
Te Te4 1 0.00000000 0.00000000 0.00000200 1
Te Te5 1 0.50000000 0.50000000 0.50000300 1
O O6 1 0.29766300 0.29766300 0.99999900 1
O O7 1 0.20233700 0.79766400 0.49999900 1
O O8 1 0.79766400 0.20233700 0.49999900 1
O O9 1 0.70233700 0.70233600 0.99999900 1
O O10 1 0.30811300 0.30811300 0.33867000 1
O O11 1 0.19188700 0.80811300 0.83867000 1
O O12 1 0.80811400 0.19188700 0.83867000 1
O O13 1 0.80811400 0.19188700 0.16133000 1
O O14 1 0.19188700 0.80811400 0.16133000 1
O O15 1 0.69188700 0.69188700 0.33867000 1
O O16 1 0.30811400 0.30811400 0.66133000 1
O O17 1 0.69188700 0.69188600 0.66133100 1
| 136 | [
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26,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | [
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[
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[
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] | [
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[
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4.6713029999999724,
5.071142221133085e-7
],
[
0,
0,
9.217036
]
] | [
true,
true,
true
] |
mp-1030682 | -0.545346 | 0.1049 | Te3MoWSe | 0.072169 | ['Mo', 'Se', 'Te', 'W'] | # generated using pymatgen
data_Te3MoWSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50032716
_cell_length_b 3.50032716
_cell_length_c 39.60830700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998413
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3MoWSe
_chemical_formula_sum 'Te6 Mo2 W2 Se2'
_cell_volume 420.27567697
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.32800800 1
Te Te1 1 0.00000000 0.00000000 0.70404600 1
Te Te2 1 0.33333300 0.66666700 0.42315500 1
Te Te3 1 0.33333300 0.66666700 0.51616500 1
Te Te4 1 0.00000000 0.00000000 0.23556100 1
Te Te5 1 0.00000000 0.00000000 0.61102000 1
Mo Mo6 1 0.00000000 0.00000000 0.09391500 1
Mo Mo7 1 0.33333300 0.66666700 0.28177600 1
W W8 1 0.00000000 0.00000000 0.46966200 1
W W9 1 0.33333300 0.66666700 0.65755100 1
Se Se10 1 0.33333300 0.66666700 0.05307800 1
Se Se11 1 0.33333300 0.66666700 0.13481000 1
| 156 | [
52,
52,
52,
52,
52,
52,
42,
42,
74,
74,
34,
34
] | 12 | [
[
0,
0,
0.328008
],
[
0,
0,
0.704046
],
[
0.3333333333333333,
0.6666666666666666,
0.423155
],
[
0.3333333333333333,
0.6666666666666666,
0.516165
],
[
0,
0,
0.235561
],
[
0,
0,
0.61102
],
[
0,
0,
0.093915
],
[
0.3333333333333333,
0.6666666666666666,
0.281776
],
[
0,
0,
0.469662
],
[
0.3333333333333333,
0.6666666666666666,
0.657551
],
[
0.3333333333333333,
0.6666666666666666,
0.053078
],
[
0.3333333333333333,
0.6666666666666666,
0.13481
]
] | [
[
3.50032716,
0,
2.1433322262312724e-16
],
[
-1.7501627403590754,
3.0313727268833963,
2.1433322262312724e-16
],
[
0,
0,
39.608307
]
] | [
true,
true,
true
] |
mp-1217696 | -0.158702 | 0 | Tb2AlFe3 | 0.017464 | ['Al', 'Fe', 'Tb'] | # generated using pymatgen
data_Tb2AlFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20789500
_cell_length_b 5.20789500
_cell_length_c 5.20789540
_cell_angle_alpha 60.29932858
_cell_angle_beta 60.29932858
_cell_angle_gamma 60.29933434
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2AlFe3
_chemical_formula_sum 'Tb2 Al1 Fe3'
_cell_volume 100.55496813
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.62272700 0.62272700 0.62272700 1
Tb Tb1 1 0.37727300 0.37727300 0.37727300 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.00000000 0.00000000 1
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1
| 166 | [
65,
65,
13,
26,
26,
26
] | 6 | [
[
0.622727,
0.622727,
0.622727
],
[
0.377273,
0.377273,
0.377273
],
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
]
] | [
[
4.523711483394011,
0,
2.5803497332792222
],
[
1.4987656451212699,
4.26821591838968,
2.5803497332792222
],
[
0,
0,
5.2078954
]
] | [
true,
true,
true
] |
mp-1238847 | -1.038741 | 0 | Na(CrS2)2 | 0.045577 | ['Cr', 'Na', 'S'] | # generated using pymatgen
data_Na(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38705737
_cell_length_b 7.38705737
_cell_length_c 5.63204082
_cell_angle_alpha 72.40560559
_cell_angle_beta 72.40560559
_cell_angle_gamma 26.44711787
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(CrS2)2
_chemical_formula_sum 'Na1 Cr2 S4'
_cell_volume 130.11143475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Cr Cr1 1 0.75311300 0.75311300 0.20347300 1
Cr Cr2 1 0.24688700 0.24688700 0.79652700 1
S S3 1 0.35922900 0.35922900 0.00059700 1
S S4 1 0.64077100 0.64077100 0.99940300 1
S S5 1 0.83688700 0.83688700 0.51583700 1
S S6 1 0.16311300 0.16311300 0.48416300 1
| 12 | [
11,
24,
24,
16,
16,
16,
16
] | 7 | [
[
0.5,
0.5,
0.5
],
[
0.753113,
0.753113,
0.203473
],
[
0.246887,
0.246887,
0.796527
],
[
0.359229,
0.359229,
0.000597
],
[
0.640771,
0.640771,
0.999403
],
[
0.836887,
0.836887,
0.515837
],
[
0.163113,
0.163113,
0.484163
]
] | [
[
7.041492642651382,
0,
2.2329348291335736
],
[
6.230466506898018,
3.2808391827298626,
2.2329348291335736
],
[
0,
0,
5.63204082
]
] | [
true,
true,
true
] |
mp-1221909 | -0.954273 | 0 | Mn2Cr3GaS8 | 0.022475 | ['Cr', 'Ga', 'Mn', 'S'] | # generated using pymatgen
data_Mn2Cr3GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19849742
_cell_length_b 7.19849742
_cell_length_c 7.19849725
_cell_angle_alpha 59.94379394
_cell_angle_beta 59.94379394
_cell_angle_gamma 59.94380280
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2Cr3GaS8
_chemical_formula_sum 'Mn2 Cr3 Ga1 S8'
_cell_volume 263.42476214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.37492800 0.37492800 0.37492800 1
Mn Mn1 1 0.62507200 0.62507200 0.62507200 1
Cr Cr2 1 0.50000000 0.00000000 0.00000000 1
Cr Cr3 1 0.00000000 0.00000000 0.50000000 1
Cr Cr4 1 0.00000000 0.50000000 0.00000000 1
Ga Ga5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.23916700 0.23916700 0.23916700 1
S S7 1 0.78109000 0.24222000 0.24222000 1
S S8 1 0.24222000 0.24222000 0.78109000 1
S S9 1 0.24222000 0.78109000 0.24222000 1
S S10 1 0.76083300 0.76083300 0.76083300 1
S S11 1 0.21891000 0.75778000 0.75778000 1
S S12 1 0.75778000 0.75778000 0.21891000 1
S S13 1 0.75778000 0.21891000 0.75778000 1
| 166 | [
25,
25,
24,
24,
24,
31,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | [
[
0.374928,
0.374928,
0.374928
],
[
0.625072,
0.625072,
0.625072
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0.239167,
0.239167,
0.239167
],
[
0.78109,
0.24222,
0.24222
],
[
0.24222,
0.24222,
0.78109
],
[
0.24222,
0.78109,
0.24222
],
[
0.760833,
0.760833,
0.760833
],
[
0.21891,
0.75778,
0.75778
],
[
0.75778,
0.75778,
0.21891
],
[
0.75778,
0.21891,
0.75778
]
] | [
[
6.230547841859541,
0,
3.605362491629112
],
[
2.079198698315717,
5.873385666089263,
3.605362491629112
],
[
0,
0,
7.19849725
]
] | [
true,
true,
true
] |
mp-567580 | -0.442837 | 0 | PaC | 0 | ['Pa', 'C'] | # generated using pymatgen
data_PaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58809740
_cell_length_b 3.58809740
_cell_length_c 3.58809740
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaC
_chemical_formula_sum 'Pa1 C1'
_cell_volume 32.66462460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1
C C1 1 0.50000000 0.50000000 0.50000000 1
| 225 | [
91,
6
] | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
[
3.107383499652894,
0,
1.7940487000000005
],
[
1.0357944998842983,
2.9296692591356632,
1.7940487000000005
],
[
0,
0,
3.5880974
]
] | [
true,
true,
true
] |
mp-1207855 | -0.601768 | 0 | V5Te8 | 0 | ['Te', 'V'] | # generated using pymatgen
data_V5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40594495
_cell_length_b 7.40594495
_cell_length_c 8.99714599
_cell_angle_alpha 54.71035195
_cell_angle_beta 54.71035195
_cell_angle_gamma 64.33571348
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5Te8
_chemical_formula_sum 'V5 Te8'
_cell_volume 325.10281709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.71163000 0.28837000 0.50000000 1
V V1 1 0.28837000 0.71163000 0.50000000 1
V V2 1 0.71747900 0.71747900 0.04900400 1
V V3 1 0.28252100 0.28252100 0.95099600 1
V V4 1 0.00000000 0.00000000 0.00000000 1
Te Te5 1 0.42866100 0.42866100 0.34573800 1
Te Te6 1 0.57133900 0.57133900 0.65426200 1
Te Te7 1 0.53916100 0.04628700 0.16638500 1
Te Te8 1 0.46083900 0.95371300 0.83361500 1
Te Te9 1 0.95371300 0.46083900 0.83361500 1
Te Te10 1 0.04628700 0.53916100 0.16638500 1
Te Te11 1 0.98673700 0.98673700 0.32040500 1
Te Te12 1 0.01326300 0.01326300 0.67959500 1
| 12 | [
23,
23,
23,
23,
23,
52,
52,
52,
52,
52,
52,
52,
52
] | 13 | [
[
0.71163,
0.28837,
0.5
],
[
0.28837,
0.71163,
0.5
],
[
0.717479,
0.717479,
0.049004
],
[
0.282521,
0.282521,
0.950996
],
[
0,
0,
0
],
[
0.428661,
0.428661,
0.345738
],
[
0.571339,
0.571339,
0.654262
],
[
0.539161,
0.046287,
0.166385
],
[
0.460839,
0.953713,
0.833615
],
[
0.953713,
0.460839,
0.833615
],
[
0.046287,
0.539161,
0.166385
],
[
0.986737,
0.986737,
0.320405
],
[
0.013263,
0.013263,
0.679595
]
] | [
[
6.045043181152107,
0,
4.278489633087466
],
[
0.9014093512946307,
5.977458343091333,
4.278489633087466
],
[
0,
0,
8.99714599
]
] | [
true,
true,
true
] |
mp-1223641 | -2.932797 | 0 | K2MgCuF6 | 0.021066 | ['Cu', 'F', 'K', 'Mg'] | # generated using pymatgen
data_K2MgCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76078700
_cell_length_b 5.76078700
_cell_length_c 4.07131500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MgCuF6
_chemical_formula_sum 'K2 Mg1 Cu1 F6'
_cell_volume 135.11337458
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.50000000 1
K K1 1 0.50000000 0.00000000 0.50000000 1
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.25245600 0.25245600 0.00000000 1
F F5 1 0.74754400 0.74754400 0.00000000 1
F F6 1 0.74754400 0.25245600 0.00000000 1
F F7 1 0.25245600 0.74754400 0.00000000 1
F F8 1 0.00000000 0.00000000 0.50000000 1
F F9 1 0.50000000 0.50000000 0.50000000 1
| 123 | [
19,
19,
12,
29,
9,
9,
9,
9,
9,
9
] | 10 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.252456,
0.252456,
0
],
[
0.747544,
0.747544,
0
],
[
0.747544,
0.252456,
0
],
[
0.252456,
0.747544,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | [
[
5.760787,
0,
3.5274646800598417e-16
],
[
9.26405205466272e-16,
5.760787,
3.5274646800598417e-16
],
[
0,
0,
4.071315
]
] | [
true,
true,
true
] |
mp-1219073 | -0.24096 | 0 | SmFe2Co2B | 0.011689 | ['B', 'Co', 'Fe', 'Sm'] | # generated using pymatgen
data_SmFe2Co2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10556614
_cell_length_b 5.13788782
_cell_length_c 6.89040502
_cell_angle_alpha 89.99572991
_cell_angle_beta 89.99141012
_cell_angle_gamma 60.20788972
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmFe2Co2B
_chemical_formula_sum 'Sm2 Fe4 Co4 B2'
_cell_volume 156.85915482
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.99999000 0.00000000 0.00243800 1
Sm Sm1 1 0.99998500 0.00000000 0.49267000 1
Fe Fe2 1 0.99999300 0.49999500 0.71244400 1
Fe Fe3 1 0.49998800 0.50000500 0.71244400 1
Fe Fe4 1 0.66763800 0.66460300 0.00302700 1
Fe Fe5 1 0.33224100 0.33539700 0.00302700 1
Co Co6 1 0.50001300 0.00000000 0.28873300 1
Co Co7 1 0.99998700 0.50003200 0.28992200 1
Co Co8 1 0.50001800 0.49996800 0.28992200 1
Co Co9 1 0.50001200 0.00000000 0.71228200 1
B B10 1 0.66497100 0.66999300 0.49654600 1
B B11 1 0.33496400 0.33000700 0.49654600 1
| 35 | [
62,
62,
26,
26,
26,
26,
27,
27,
27,
27,
5,
5
] | 12 | [
[
0.99999,
0,
0.002438
],
[
0.999985,
0,
0.49267
],
[
0.999993,
0.499995,
0.712444
],
[
0.499988,
0.500005,
0.712444
],
[
0.667638,
0.664603,
0.003027
],
[
0.332241,
0.335397,
0.003027
],
[
0.500013,
0,
0.288733
],
[
0.999987,
0.500032,
0.289922
],
[
0.500018,
0.499968,
0.289922
],
[
0.500012,
0,
0.712282
],
[
0.664971,
0.669993,
0.496546
],
[
0.334964,
0.330007,
0.496546
]
] | [
[
5.105566082622339,
0,
0.000765435092830197
],
[
2.5527824682925457,
4.45883311796494,
0.0003829120323954294
],
[
0,
0,
6.89040502
]
] | [
true,
true,
true
] |
mp-1102155 | -0.793785 | 0 | ErAlAu | 0 | ['Al', 'Au', 'Er'] | # generated using pymatgen
data_ErAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40107300
_cell_length_b 7.16491100
_cell_length_c 7.84053200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAlAu
_chemical_formula_sum 'Er4 Al4 Au4'
_cell_volume 247.23781909
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.01172000 0.31033700 1
Er Er1 1 0.25000000 0.51172000 0.18966300 1
Er Er2 1 0.75000000 0.98828000 0.68966300 1
Er Er3 1 0.75000000 0.48828000 0.81033700 1
Al Al4 1 0.25000000 0.16508500 0.92724800 1
Al Al5 1 0.25000000 0.66508500 0.57275200 1
Al Al6 1 0.75000000 0.83491500 0.07275200 1
Al Al7 1 0.75000000 0.33491500 0.42724800 1
Au Au8 1 0.25000000 0.28569100 0.60506400 1
Au Au9 1 0.25000000 0.78569100 0.89493600 1
Au Au10 1 0.75000000 0.71430900 0.39493600 1
Au Au11 1 0.75000000 0.21430900 0.10506400 1
| 62 | [
68,
68,
68,
68,
13,
13,
13,
13,
79,
79,
79,
79
] | 12 | [
[
0.25,
0.01172,
0.310337
],
[
0.25,
0.51172,
0.189663
],
[
0.75,
0.98828,
0.689663
],
[
0.75,
0.48828,
0.810337
],
[
0.25,
0.165085,
0.927248
],
[
0.25,
0.665085,
0.572752
],
[
0.75,
0.834915,
0.072752
],
[
0.75,
0.334915,
0.427248
],
[
0.25,
0.285691,
0.605064
],
[
0.25,
0.785691,
0.894936
],
[
0.75,
0.714309,
0.394936
],
[
0.75,
0.214309,
0.105064
]
] | [
[
4.401073,
0,
2.6948799811319197e-16
],
[
1.1522055662017279e-15,
7.164911,
4.387242661162831e-16
],
[
0,
0,
7.840532
]
] | [
true,
true,
true
] |
mp-675739 | -1.854973 | 0 | Ce5CuSe8 | 0.065373 | ['Ce', 'Cu', 'Se'] | # generated using pymatgen
data_Ce5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67891856
_cell_length_b 7.67891856
_cell_length_c 7.67891856
_cell_angle_alpha 110.44649867
_cell_angle_beta 110.44649867
_cell_angle_gamma 107.53779337
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5CuSe8
_chemical_formula_sum 'Ce5 Cu1 Se8'
_cell_volume 348.26416278
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.11612500 0.23942500 0.62225500 1
Ce Ce1 1 0.25000000 0.75000000 0.50000000 1
Ce Ce2 1 0.61717000 0.49387000 0.37774500 1
Ce Ce3 1 0.50613000 0.88387500 0.12330000 1
Ce Ce4 1 0.76057500 0.38283000 0.87670000 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
Se Se6 1 0.86449000 0.76379500 0.26087500 1
Se Se7 1 0.39638500 0.13551000 0.89930500 1
Se Se8 1 0.02264200 0.65191100 0.75789800 1
Se Se9 1 0.23620500 0.49707900 0.10069500 1
Se Se10 1 0.34808900 0.10598700 0.37073100 1
Se Se11 1 0.50292100 0.60361500 0.73912500 1
Se Se12 1 0.73525600 0.97735800 0.62926900 1
Se Se13 1 0.89401300 0.26474400 0.24210200 1
| 82 | [
58,
58,
58,
58,
58,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | [
[
0.116125,
0.239425,
0.622255
],
[
0.25,
0.75,
0.5
],
[
0.61717,
0.49387,
0.377745
],
[
0.50613,
0.883875,
0.1233
],
[
0.760575,
0.38283,
0.8767
],
[
0,
0,
0
],
[
0.86449,
0.763795,
0.260875
],
[
0.396385,
0.13551,
0.899305
],
[
0.022642,
0.651911,
0.757898
],
[
0.236205,
0.497079,
0.100695
],
[
0.348089,
0.105987,
0.370731
],
[
0.502921,
0.603615,
0.739125
],
[
0.735256,
0.977358,
0.629269
],
[
0.894013,
0.264744,
0.242102
]
] | [
[
7.195137441591023,
0,
-2.6824964953802723
],
[
-3.469597857590257,
6.303324004839836,
-2.6824964953802723
],
[
0,
0,
7.67891856
]
] | [
true,
true,
true
] |
mp-1221196 | -0.970256 | 0.5258 | Na4Eu(SiTe3)2 | 0 | ['Eu', 'Na', 'Si', 'Te'] | # generated using pymatgen
data_Na4Eu(SiTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72061593
_cell_length_b 7.72061593
_cell_length_c 8.51669282
_cell_angle_alpha 81.26596297
_cell_angle_beta 81.26596297
_cell_angle_gamma 119.89827411
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4Eu(SiTe3)2
_chemical_formula_sum 'Na4 Eu1 Si2 Te6'
_cell_volume 419.37742239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66803500 0.33196500 0.00000000 1
Na Na1 1 0.33181500 0.66818500 0.00000000 1
Na Na2 1 0.00011200 0.99988800 0.00000000 1
Na Na3 1 0.83349700 0.16650300 0.50000000 1
Eu Eu4 1 0.16650000 0.83350000 0.50000000 1
Si Si5 1 0.54753000 0.54744400 0.35428600 1
Si Si6 1 0.45255600 0.45247000 0.64571400 1
Te Te7 1 0.26753500 0.26695100 0.25833600 1
Te Te8 1 0.73304900 0.73246500 0.74166400 1
Te Te9 1 0.89379700 0.58108800 0.25647800 1
Te Te10 1 0.57966000 0.89299900 0.25616100 1
Te Te11 1 0.10700100 0.42034000 0.74383900 1
Te Te12 1 0.41891200 0.10620300 0.74352200 1
| 5 | [
11,
11,
11,
11,
63,
14,
14,
52,
52,
52,
52,
52,
52
] | 13 | [
[
0.668035,
0.331965,
0
],
[
0.331815,
0.668185,
0
],
[
0.000112,
0.999888,
0
],
[
0.833497,
0.166503,
0.5
],
[
0.1665,
0.8335,
0.5
],
[
0.54753,
0.547444,
0.354286
],
[
0.452556,
0.45247,
0.645714
],
[
0.267535,
0.266951,
0.258336
],
[
0.733049,
0.732465,
0.741664
],
[
0.893797,
0.581088,
0.256478
],
[
0.57966,
0.892999,
0.256161
],
[
0.107001,
0.42034,
0.743839
],
[
0.418912,
0.106203,
0.743522
]
] | [
[
7.63108654552154,
0,
1.1723602148358225
],
[
-4.073690453551838,
6.45279226024521,
1.1723602148358225
],
[
0,
0,
8.51669282
]
] | [
true,
true,
true
] |
mp-989588 | -0.576628 | 0 | LaOsN3 | 0.036805 | ['La', 'N', 'Os'] | # generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57031831
_cell_length_b 5.57031831
_cell_length_c 5.57031855
_cell_angle_alpha 60.29869774
_cell_angle_beta 60.29869774
_cell_angle_gamma 60.29869398
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaOsN3
_chemical_formula_sum 'La2 Os2 N6'
_cell_volume 123.04124639
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25000000 0.25000000 0.25000000 1
La La1 1 0.75000000 0.75000000 0.75000000 1
Os Os2 1 0.00000000 0.00000000 0.00000000 1
Os Os3 1 0.50000000 0.50000000 0.50000000 1
N N4 1 0.70607200 0.79392800 0.25000000 1
N N5 1 0.79392800 0.25000000 0.70607200 1
N N6 1 0.29392800 0.20607200 0.75000000 1
N N7 1 0.25000000 0.70607200 0.79392800 1
N N8 1 0.75000000 0.29392800 0.20607200 1
N N9 1 0.20607200 0.75000000 0.29392800 1
| 167 | [
57,
57,
76,
76,
7,
7,
7,
7,
7,
7
] | 10 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.706072,
0.793928,
0.25
],
[
0.793928,
0.25,
0.706072
],
[
0.293928,
0.206072,
0.75
],
[
0.25,
0.706072,
0.793928
],
[
0.75,
0.293928,
0.206072
],
[
0.206072,
0.75,
0.293928
]
] | [
[
4.838491300113454,
0,
2.759972466066949
],
[
1.6030779920805331,
4.565209635118702,
2.759972466066949
],
[
0,
0,
5.57031855
]
] | [
true,
true,
true
] |
mp-1209057 | -0.6506 | 0 | Sc2Au | 0 | ['Au', 'Sc'] | # generated using pymatgen
data_Sc2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68145000
_cell_length_b 6.61575400
_cell_length_c 8.39228400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Au
_chemical_formula_sum 'Sc8 Au4'
_cell_volume 259.92012641
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.84711100 0.92408600 1
Sc Sc1 1 0.25000000 0.15288900 0.07591400 1
Sc Sc2 1 0.25000000 0.65288900 0.42408600 1
Sc Sc3 1 0.75000000 0.34711100 0.57591400 1
Sc Sc4 1 0.75000000 0.98216300 0.31633400 1
Sc Sc5 1 0.25000000 0.01783700 0.68366600 1
Sc Sc6 1 0.25000000 0.51783700 0.81633400 1
Sc Sc7 1 0.75000000 0.48216300 0.18366600 1
Au Au8 1 0.75000000 0.75752100 0.60111500 1
Au Au9 1 0.25000000 0.24247900 0.39888500 1
Au Au10 1 0.25000000 0.74247900 0.10111500 1
Au Au11 1 0.75000000 0.25752100 0.89888500 1
| 62 | [
21,
21,
21,
21,
21,
21,
21,
21,
79,
79,
79,
79
] | 12 | [
[
0.75,
0.847111,
0.924086
],
[
0.25,
0.152889,
0.075914
],
[
0.25,
0.652889,
0.424086
],
[
0.75,
0.347111,
0.575914
],
[
0.75,
0.982163,
0.316334
],
[
0.25,
0.017837,
0.683666
],
[
0.25,
0.517837,
0.816334
],
[
0.75,
0.482163,
0.183666
],
[
0.75,
0.757521,
0.601115
],
[
0.25,
0.242479,
0.398885
],
[
0.25,
0.742479,
0.101115
],
[
0.75,
0.257521,
0.898885
]
] | [
[
4.68145,
0,
2.8665613789341885e-16
],
[
1.0638943852088805e-15,
6.615754,
4.0509809800231493e-16
],
[
0,
0,
8.392284
]
] | [
true,
true,
true
] |
mp-866106 | -0.592289 | 0 | Ba2HgPb | 0 | ['Ba', 'Hg', 'Pb'] | # generated using pymatgen
data_Ba2HgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06885567
_cell_length_b 6.06885567
_cell_length_c 6.06885567
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2HgPb
_chemical_formula_sum 'Ba2 Hg1 Pb1'
_cell_volume 158.05397776
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| 225 | [
56,
56,
80,
82
] | 4 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
5.255783182121229,
0,
3.0344278350000007
],
[
1.7519277273737432,
4.955199904698843,
3.0344278350000007
],
[
0,
0,
6.06885567
]
] | [
true,
true,
true
] |
mp-864990 | -0.215196 | 0 | Mn2AlW | 0 | ['Mn', 'Al', 'W'] | # generated using pymatgen
data_Mn2AlW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17196536
_cell_length_b 4.17196536
_cell_length_c 4.17196536
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2AlW
_chemical_formula_sum 'Mn2 Al1 W1'
_cell_volume 51.34605539
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
Al Al2 1 0.24999900 0.24999900 0.24999900 1
W W3 1 0.74999900 0.74999900 0.74999900 1
| 225 | [
25,
25,
13,
74
] | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.249999,
0.249999,
0.249999
],
[
0.749999,
0.749999,
0.749999
]
] | [
[
3.6130279854686904,
0,
2.0859826800000003
],
[
1.204342661822897,
3.4063954521889093,
2.0859826800000003
],
[
0,
0,
4.17196536
]
] | [
true,
true,
true
] |
mp-1212860 | -4.235025 | 5.9275 | DyZrF7 | 0 | ['Dy', 'F', 'Zr'] | # generated using pymatgen
data_DyZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72633700
_cell_length_b 6.12361663
_cell_length_c 8.32249363
_cell_angle_alpha 102.08367094
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyZrF7
_chemical_formula_sum 'Dy2 Zr2 F14'
_cell_volume 285.36944570
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.69738800 0.65474200 0.68366100 1
Dy Dy1 1 0.19738800 0.34525800 0.31633900 1
Zr Zr2 1 0.70721000 0.81151600 0.22368800 1
Zr Zr3 1 0.20721000 0.18848400 0.77631200 1
F F4 1 0.89101900 0.45552400 0.47790100 1
F F5 1 0.39101900 0.54447600 0.52209900 1
F F6 1 0.42780400 0.92445400 0.76832900 1
F F7 1 0.92780400 0.07554600 0.23167100 1
F F8 1 0.94472900 0.95703000 0.75918000 1
F F9 1 0.44472900 0.04297000 0.24082000 1
F F10 1 0.99340700 0.45737900 0.78663100 1
F F11 1 0.49340700 0.54262100 0.21336900 1
F F12 1 0.70236100 0.75405600 0.97424200 1
F F13 1 0.20236100 0.24594400 0.02575800 1
F F14 1 0.70937500 0.85970100 0.47379400 1
F F15 1 0.20937500 0.14029900 0.52620600 1
F F16 1 0.50306800 0.37948900 0.78144100 1
F F17 1 0.00306800 0.62051100 0.21855900 1
| 4 | [
66,
66,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | [
[
0.697388,
0.654742,
0.683661
],
[
0.197388,
0.345258,
0.316339
],
[
0.70721,
0.811516,
0.223688
],
[
0.20721,
0.188484,
0.776312
],
[
0.891019,
0.455524,
0.477901
],
[
0.391019,
0.544476,
0.522099
],
[
0.427804,
0.924454,
0.768329
],
[
0.927804,
0.075546,
0.231671
],
[
0.944729,
0.95703,
0.75918
],
[
0.444729,
0.04297,
0.24082
],
[
0.993407,
0.457379,
0.786631
],
[
0.493407,
0.542621,
0.213369
],
[
0.702361,
0.754056,
0.974242
],
[
0.202361,
0.245944,
0.025758
],
[
0.709375,
0.859701,
0.473794
],
[
0.209375,
0.140299,
0.526206
],
[
0.503068,
0.379489,
0.781441
],
[
0.003068,
0.620511,
0.218559
]
] | [
[
5.726337,
0,
3.5063701389445287e-16
],
[
9.629334337998024e-16,
5.987935273428494,
-1.2819172330705968
],
[
0,
0,
8.32249363
]
] | [
true,
true,
true
] |
mp-1104668 | -1.008045 | 0 | Eu3As4 | 0.011198 | ['As', 'Eu'] | # generated using pymatgen
data_Eu3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.44118687
_cell_length_b 9.22616407
_cell_length_c 7.92801408
_cell_angle_alpha 83.29725743
_cell_angle_beta 53.21493849
_cell_angle_gamma 43.48780409
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3As4
_chemical_formula_sum 'Eu6 As8'
_cell_volume 376.90102374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.24769100 0.25230900 0.25230900 1
Eu Eu1 1 0.99769100 0.00230900 0.00230900 1
Eu Eu2 1 0.61318000 0.55370400 0.89130000 1
Eu Eu3 1 0.94181500 0.89130000 0.55370400 1
Eu Eu4 1 0.35870000 0.30818500 0.63682000 1
Eu Eu5 1 0.69629600 0.63682000 0.30818500 1
As As6 1 0.02809000 0.13622900 0.30550800 1
As As7 1 0.53017300 0.30550800 0.13622900 1
As As8 1 0.94449200 0.71982700 0.22191000 1
As As9 1 0.11377100 0.22191000 0.71982700 1
As As10 1 0.83714700 0.67183300 0.84111600 1
As As11 1 0.64990400 0.84111600 0.67183300 1
As As12 1 0.40888400 0.60009600 0.41285300 1
As As13 1 0.57816700 0.41285300 0.60009600 1
| 43 | [
63,
63,
63,
63,
63,
63,
33,
33,
33,
33,
33,
33,
33,
33
] | 14 | [
[
0.247691,
0.252309,
0.252309
],
[
0.997691,
0.002309,
0.002309
],
[
0.61318,
0.553704,
0.8913
],
[
0.941815,
0.8913,
0.553704
],
[
0.3587,
0.308185,
0.63682
],
[
0.696296,
0.63682,
0.308185
],
[
0.02809,
0.136229,
0.305508
],
[
0.530173,
0.305508,
0.136229
],
[
0.944492,
0.719827,
0.22191
],
[
0.113771,
0.22191,
0.719827
],
[
0.837147,
0.671833,
0.841116
],
[
0.649904,
0.841116,
0.671833
],
[
0.408884,
0.600096,
0.412853
],
[
0.578167,
0.412853,
0.600096
]
] | [
[
9.163103831478711,
0,
6.851152105142647
],
[
7.552788083064777,
5.188242853789404,
1.0768619730387077
],
[
0,
0,
7.92801408
]
] | [
true,
true,
true
] |
mp-694855 | -2.136065 | 1.3476 | Li2MoO3 | 0.013076 | ['Li', 'Mo', 'O'] | # generated using pymatgen
data_Li2MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25244000
_cell_length_b 5.25957460
_cell_length_c 5.26166726
_cell_angle_alpha 70.46780074
_cell_angle_beta 60.40181278
_cell_angle_gamma 80.44670545
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MoO3
_chemical_formula_sum 'Li4 Mo2 O6'
_cell_volume 119.11591258
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.81541800 0.99125600 0.85018800 1
Li Li1 1 0.18458200 0.00874400 0.14981200 1
Li Li2 1 0.50000000 0.00000000 0.50000000 1
Li Li3 1 0.50000000 0.50000000 0.00000000 1
Mo Mo4 1 0.84039400 0.49801200 0.33932400 1
Mo Mo5 1 0.15960600 0.50198800 0.66067600 1
O O6 1 0.15135200 0.72711300 0.93508300 1
O O7 1 0.84864800 0.27288700 0.06491700 1
O O8 1 0.49528200 0.73443200 0.27878500 1
O O9 1 0.16053400 0.25267400 0.42219800 1
O O10 1 0.83946600 0.74732600 0.57780200 1
O O11 1 0.50471800 0.26556800 0.72121500 1
| 2 | [
3,
3,
3,
3,
42,
42,
8,
8,
8,
8,
8,
8
] | 12 | [
[
0.815418,
0.991256,
0.850188
],
[
0.184582,
0.008744,
0.149812
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.840394,
0.498012,
0.339324
],
[
0.159606,
0.501988,
0.660676
],
[
0.151352,
0.727113,
0.935083
],
[
0.848648,
0.272887,
0.064917
],
[
0.495282,
0.734432,
0.278785
],
[
0.160534,
0.252674,
0.422198
],
[
0.839466,
0.747326,
0.577802
],
[
0.504718,
0.265568,
0.721215
]
] | [
[
4.5670520294138255,
0,
2.5942555221541035
],
[
0.005028555696061191,
4.956903246308489,
1.7584680529737073
],
[
0,
0,
5.26166726
]
] | [
true,
true,
true
] |
mp-559417 | -3.143333 | 4.377 | LaB2ClO4 | 0 | ['B', 'Cl', 'La', 'O'] | # generated using pymatgen
data_LaB2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26681700
_cell_length_b 6.66958168
_cell_length_c 8.26601211
_cell_angle_alpha 98.07178974
_cell_angle_beta 89.28994773
_cell_angle_gamma 107.84470496
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaB2ClO4
_chemical_formula_sum 'La2 B4 Cl2 O8'
_cell_volume 221.58076773
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.78871800 0.03284700 0.77787800 1
La La1 1 0.21128200 0.96715300 0.22212200 1
B B2 1 0.83517900 0.34990400 0.14737600 1
B B3 1 0.56153300 0.43726700 0.80715100 1
B B4 1 0.16482100 0.65009600 0.85262400 1
B B5 1 0.43846700 0.56273300 0.19284900 1
Cl Cl6 1 0.85227500 0.20023000 0.45674100 1
Cl Cl7 1 0.14772500 0.79977000 0.54325900 1
O O8 1 0.10079100 0.53507000 0.17700600 1
O O9 1 0.52459100 0.37561700 0.18158400 1
O O10 1 0.36528700 0.23622500 0.79177600 1
O O11 1 0.47540900 0.62438300 0.81841600 1
O O12 1 0.63471300 0.76377500 0.20822400 1
O O13 1 0.89920900 0.46493000 0.82299400 1
O O14 1 0.16105600 0.84559700 0.92020100 1
O O15 1 0.83894400 0.15440300 0.07979900 1
| 2 | [
57,
57,
5,
5,
5,
5,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | [
[
0.788718,
0.032847,
0.777878
],
[
0.211282,
0.967153,
0.222122
],
[
0.835179,
0.349904,
0.147376
],
[
0.561533,
0.437267,
0.807151
],
[
0.164821,
0.650096,
0.852624
],
[
0.438467,
0.562733,
0.192849
],
[
0.852275,
0.20023,
0.456741
],
[
0.147725,
0.79977,
0.543259
],
[
0.100791,
0.53507,
0.177006
],
[
0.524591,
0.375617,
0.181584
],
[
0.365287,
0.236225,
0.791776
],
[
0.475409,
0.624383,
0.818416
],
[
0.634713,
0.763775,
0.208224
],
[
0.899209,
0.46493,
0.822994
],
[
0.161056,
0.845597,
0.920201
],
[
0.838944,
0.154403,
0.079799
]
] | [
[
4.2664893547785425,
0,
0.0528762427784895
],
[
-2.0323645387716325,
6.282975402288747,
-0.9365010741957333
],
[
0,
0,
8.26601211
]
] | [
true,
true,
true
] |
mp-753397 | -1.814332 | 0 | Ga2CuO4 | 0.07575 | ['Cu', 'Ga', 'O'] | # generated using pymatgen
data_Ga2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95704653
_cell_length_b 5.95704653
_cell_length_c 5.95704653
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2CuO4
_chemical_formula_sum 'Ga4 Cu2 O8'
_cell_volume 149.47824151
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.62500000 0.62500000 0.62500000 1
Ga Ga1 1 0.12500000 0.62500000 0.62500000 1
Ga Ga2 1 0.62500000 0.62500000 0.12500000 1
Ga Ga3 1 0.62500000 0.12500000 0.62500000 1
Cu Cu4 1 0.25000000 0.25000000 0.25000000 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.38633500 0.84099400 0.38633500 1
O O7 1 0.38633500 0.38633500 0.84099400 1
O O8 1 0.86366500 0.86366500 0.40900600 1
O O9 1 0.86366500 0.40900600 0.86366500 1
O O10 1 0.40900600 0.86366500 0.86366500 1
O O11 1 0.86366500 0.86366500 0.86366500 1
O O12 1 0.84099400 0.38633500 0.38633500 1
O O13 1 0.38633500 0.38633500 0.38633500 1
| 227 | [
31,
31,
31,
31,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | [
[
0.625,
0.625,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.125,
0.625
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.386335,
0.840994,
0.386335
],
[
0.386335,
0.386335,
0.840994
],
[
0.863665,
0.863665,
0.409006
],
[
0.863665,
0.409006,
0.863665
],
[
0.409006,
0.863665,
0.863665
],
[
0.863665,
0.863665,
0.863665
],
[
0.840994,
0.386335,
0.386335
],
[
0.386335,
0.386335,
0.386335
]
] | [
[
5.158953626505939,
0,
2.9785232650000006
],
[
1.7196512088353133,
4.863908124172374,
2.9785232650000006
],
[
0,
0,
5.95704653
]
] | [
true,
true,
true
] |
mp-1238828 | -1.122039 | 0.0218 | TiCrCuS4 | 0.064879 | ['Cr', 'Cu', 'S', 'Ti'] | # generated using pymatgen
data_TiCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64981489
_cell_length_b 6.64981489
_cell_length_c 5.91427620
_cell_angle_alpha 64.34272587
_cell_angle_beta 64.34272587
_cell_angle_gamma 29.97461879
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrCuS4
_chemical_formula_sum 'Ti1 Cr1 Cu1 S4'
_cell_volume 116.80300789
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.24450000 0.24450000 0.78639800 1
Cr Cr1 1 0.75618200 0.75618200 0.22294700 1
Cu Cu2 1 0.49781900 0.49781900 0.50394900 1
S S3 1 0.38067300 0.38067300 0.95469000 1
S S4 1 0.61828500 0.61828500 0.04984400 1
S S5 1 0.86322500 0.86322500 0.46915300 1
S S6 1 0.13931600 0.13931600 0.51301800 1
| 8 | [
22,
24,
29,
16,
16,
16,
16
] | 7 | [
[
0.2445,
0.2445,
0.786398
],
[
0.756182,
0.756182,
0.222947
],
[
0.497819,
0.497819,
0.503949
],
[
0.380673,
0.380673,
0.95469
],
[
0.618285,
0.618285,
0.049844
],
[
0.863225,
0.863225,
0.469153
],
[
0.139316,
0.139316,
0.513018
]
] | [
[
5.994144162051293,
0,
2.8792835629392464
],
[
5.007419298370953,
3.29477103995949,
2.8792835629392464
],
[
0,
0,
5.9142762
]
] | [
true,
true,
true
] |
mp-1518993 | -2.97408 | 3.3892 | SrCaNdSbO6 | 0.053036 | ['Ca', 'Nd', 'O', 'Sb', 'Sr'] | # generated using pymatgen
data_SrCaNdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81929913
_cell_length_b 5.81929913
_cell_length_c 8.44257099
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaNdSbO6
_chemical_formula_sum 'Sr2 Ca2 Nd2 Sb2 O12'
_cell_volume 285.90127018
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 -0.00000000 0.50000000 0.25000000 1
Sr Sr1 1 0.50000000 0.00000000 0.75000000 1
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1
Ca Ca3 1 0.50000000 0.50000000 0.50000000 1
Nd Nd4 1 0.50000000 0.00000000 0.25000000 1
Nd Nd5 1 -0.00000000 0.50000000 0.75000000 1
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1
Sb Sb7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 -0.00000000 0.00000000 0.26314523 1
O O9 1 0.50000000 0.50000000 0.23685477 1
O O10 1 -0.00000000 0.00000000 0.73685477 1
O O11 1 0.50000000 0.50000000 0.76314523 1
O O12 1 0.34389304 0.19334622 0.01343738 1
O O13 1 0.65610696 0.80665378 0.01343738 1
O O14 1 0.80665378 0.34389304 0.98656262 1
O O15 1 0.19334622 0.65610696 0.98656262 1
O O16 1 0.84389304 0.30665378 0.51343738 1
O O17 1 0.15610696 0.69334622 0.51343738 1
O O18 1 0.30665378 0.15610696 0.48656262 1
O O19 1 0.69334622 0.84389304 0.48656262 1
| 118 | [
38,
38,
20,
20,
60,
60,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.26314523
],
[
0.5,
0.5,
0.23685477
],
[
0,
0,
0.73685477
],
[
0.5,
0.5,
0.76314523
],
[
0.34389304,
0.19334622,
0.01343738
],
[
0.65610696,
0.80665378,
0.01343738
],
[
0.80665378,
0.34389304,
0.98656262
],
[
0.19334622,
0.65610696,
0.98656262
],
[
0.84389304,
0.30665378,
0.51343738
],
[
0.15610696,
0.69334622,
0.51343738
],
[
0.30665378,
0.15610696,
0.48656262
],
[
0.69334622,
0.84389304,
0.48656262
]
] | [
[
5.81929913,
0,
3.563293026417739e-16
],
[
9.358146736196544e-16,
5.81929913,
3.563293026417739e-16
],
[
0,
0,
8.44257099
]
] | [
true,
true,
true
] |
mp-7911 | -1.224797 | 1.3559 | KCuO | 0 | ['K', 'Cu', 'O'] | # generated using pymatgen
data_KCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18001881
_cell_length_b 7.18001881
_cell_length_c 7.18001881
_cell_angle_alpha 98.59896441
_cell_angle_beta 98.59896441
_cell_angle_gamma 134.50448191
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuO
_chemical_formula_sum 'K4 Cu4 O4'
_cell_volume 243.45467078
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.19028100 0.69028100 1
K K1 1 0.50000000 0.80971900 0.30971900 1
K K2 1 0.19028100 0.50000000 0.69028100 1
K K3 1 0.80971900 0.50000000 0.30971900 1
Cu Cu4 1 0.13904600 0.13904600 0.27809200 1
Cu Cu5 1 0.86095400 0.13904600 0.00000000 1
Cu Cu6 1 0.86095400 0.86095400 0.72190800 1
Cu Cu7 1 0.13904600 0.86095400 0.00000000 1
O O8 1 0.72163600 0.00000000 0.72163600 1
O O9 1 0.00000000 0.72163600 0.72163600 1
O O10 1 0.00000000 0.27836400 0.27836400 1
O O11 1 0.27836400 0.00000000 0.27836400 1
| 139 | [
19,
19,
19,
19,
29,
29,
29,
29,
8,
8,
8,
8
] | 12 | [
[
0.5,
0.190281,
0.690281
],
[
0.5,
0.809719,
0.309719
],
[
0.190281,
0.5,
0.690281
],
[
0.809719,
0.5,
0.309719
],
[
0.139046,
0.139046,
0.278092
],
[
0.860954,
0.139046,
0
],
[
0.860954,
0.860954,
0.721908
],
[
0.139046,
0.860954,
0
],
[
0.721636,
0,
0.721636
],
[
0,
0.721636,
0.721636
],
[
0,
0.278364,
0.278364
],
[
0.278364,
0,
0.278364
]
] | [
[
7.099308819203887,
0,
-1.073538262721797
],
[
-5.252497900625334,
4.77613353188042,
-1.073538262721797
],
[
0,
0,
7.18001881
]
] | [
true,
true,
true
] |
mp-1186678 | -0.336911 | 0 | PmZnHg2 | 0.016892 | ['Hg', 'Pm', 'Zn'] | # generated using pymatgen
data_PmZnHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09813948
_cell_length_b 5.09813948
_cell_length_c 5.09813948
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmZnHg2
_chemical_formula_sum 'Pm1 Zn1 Hg2'
_cell_volume 93.69580405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| 225 | [
61,
30,
80,
80
] | 4 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
4.415118301716388,
0,
2.5490697400000006
],
[
1.4717061005721297,
4.162613454512655,
2.5490697400000006
],
[
0,
0,
5.09813948
]
] | [
true,
true,
true
] |
mp-1183895 | -0.48801 | 0 | Eu2GaHg | 0.019571 | ['Eu', 'Ga', 'Hg'] | # generated using pymatgen
data_Eu2GaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43207915
_cell_length_b 5.43207915
_cell_length_c 5.43207915
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2GaHg
_chemical_formula_sum 'Eu2 Ga1 Hg1'
_cell_volume 113.34001591
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Ga Ga2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
| 225 | [
63,
63,
31,
80
] | 4 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
[
4.7043185392677795,
0,
2.7160395750000004
],
[
1.5681061797559266,
4.435274053303788,
2.7160395750000004
],
[
0,
0,
5.43207915
]
] | [
true,
true,
true
] |
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