ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-608 | mp-608 | TiCo3 | # generated using pymatgen
data_TiCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60717100
_cell_length_b 3.60717100
_cell_length_c 3.60717100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCo3
_chemical_formula_sum 'Ti1 Co3'
_cell_volume 46.93536422
_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 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.00000000 1
Co Co2 1 0.50000000 0.00000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_TiCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60717100
_cell_length_b 3.60717100
_cell_length_c 3.60717100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCo3
_chemical_formula_sum 'Ti1 Co3'
_cell_volume 46.93536422
_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 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.00000000 1.0
Co Co2 1 0.50000000 0.00000000 0.50000000 1.0
Co Co3 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.8035855,
1.8035855,
2.2087552095635786e-16
],
[
1.8035855,
0,
1.8035855
],
[
-1.1043776047817893e-16,
1.8035855,
1.8035855
]
] | [
[
3.607171,
0,
2.2087552095635786e-16
],
[
-2.2087552095635786e-16,
3.607171,
2.2087552095635786e-16
],
[
0,
0,
3.607171
]
] | [
22,
27,
27,
27
] | [
1,
1,
1
] | -0.261703 | 0 | 0 | 221 | 221 | [
"Ti",
"Co"
] |
mp-1224185 | mp-1224185 | In3Co | # generated using pymatgen
data_In3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56709851
_cell_length_b 6.56709851
_cell_length_c 3.97731100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.45365263
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Co
_chemical_formula_sum 'In6 Co2'
_cell_volume 171.52325119
_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 0.00000000 0.50000000 0.00000000 1
In In1 1 0.50000000 0.00000000 0.00000000 1
In In2 1 0.83963500 0.16036500 0.50000000 1
In In3 1 0.16036500 0.83963500 0.50000000 1
In In4 1 0.33714700 0.33714700 0.50000000 1
In In5 1 0.66285300 0.66285300 0.50000000 1
Co Co6 1 0.36527500 0.63472500 0.00000000 1
Co Co7 1 0.63472500 0.36527500 0.00000000 1
| # generated using pymatgen
data_In3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.25044000
_cell_length_b 9.32397400
_cell_length_c 3.97731100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Co
_chemical_formula_sum 'In12 Co4'
_cell_volume 343.04650241
_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
In In0 1 0.25000000 0.25000000 0.00000000 1.0
In In1 1 0.25000000 0.75000000 0.00000000 1.0
In In2 1 0.50000000 0.66036500 0.50000000 1.0
In In3 1 0.50000000 0.33963500 0.50000000 1.0
In In4 1 0.33714700 0.00000000 0.50000000 1.0
In In5 1 0.66285300 0.00000000 0.50000000 1.0
In In6 1 0.75000000 0.75000000 0.00000000 1.0
In In7 1 0.75000000 0.25000000 0.00000000 1.0
In In8 1 0.00000000 0.16036500 0.50000000 1.0
In In9 1 0.00000000 0.83963500 0.50000000 1.0
In In10 1 0.83714700 0.50000000 0.50000000 1.0
In In11 1 0.16285300 0.50000000 0.50000000 1.0
Co Co12 1 0.50000000 0.13472500 0.00000000 1.0
Co Co13 1 0.50000000 0.86527500 0.00000000 1.0
Co Co14 1 0.00000000 0.63472500 0.00000000 1.0
Co Co15 1 0.00000000 0.36527500 0.00000000 1.0
| [
[
3.977311,
3.2834463318968043,
6.5930965015468965
],
[
3.977311,
0,
3.2835492550000005
],
[
1.9886554999999995,
5.513792921764347,
5.5576234047088064
],
[
1.9886555,
1.0530997420292618,
1.0614710883849863
],
[
1.9886554999999995,
4.35288450287... | [
[
3.977311,
0,
2.4354005926817793e-16
],
[
-4.0210620405295393e-16,
6.566892663793609,
0.05199598309379241
],
[
0,
0,
6.56709851
]
] | [
49,
49,
49,
49,
49,
49,
27,
27
] | [
1,
1,
1
] | 0.066108 | 0 | 0.079297 | 65 | 65 | [
"Co",
"In"
] |
mp-559614 | mp-559614 | Sr2ZnReO6 | # generated using pymatgen
data_Sr2ZnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66416200
_cell_length_b 5.67199700
_cell_length_c 9.81747822
_cell_angle_alpha 54.68221842
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnReO6
_chemical_formula_sum 'Sr4 Zn2 Re2 O12'
_cell_volume 257.35909695
_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 0.51743100 0.25430500 0.24919400 1
Sr Sr1 1 0.01743100 0.74569500 0.25080600 1
Sr Sr2 1 0.48256900 0.74569500 0.75080600 1
Sr Sr3 1 0.98256900 0.25430500 0.74919400 1
Zn Zn4 1 0.50000000 0.00000000 0.00000000 1
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1
Re Re6 1 0.50000000 0.50000000 0.50000000 1
Re Re7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.23564300 0.68913600 0.52549600 1
O O9 1 0.76435700 0.31086400 0.47450400 1
O O10 1 0.73564300 0.31086400 0.97450400 1
O O11 1 0.21605900 0.26535200 0.97086100 1
O O12 1 0.99805100 0.20633400 0.23997100 1
O O13 1 0.50194900 0.20633400 0.73997100 1
O O14 1 0.28394100 0.26535200 0.47086100 1
O O15 1 0.26435700 0.68913600 0.02549600 1
O O16 1 0.00194900 0.79366600 0.76002900 1
O O17 1 0.71605900 0.73464800 0.52913900 1
O O18 1 0.78394100 0.73464800 0.02913900 1
O O19 1 0.49805100 0.79366600 0.26002900 1
| # generated using pymatgen
data_Sr2ZnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67199700
_cell_length_b 5.66416200
_cell_length_c 9.81747822
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.31778158
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnReO6
_chemical_formula_sum 'Sr4 Zn2 Re2 O12'
_cell_volume 257.35909687
_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 0.25430500 0.48256900 0.75080600 1.0
Sr Sr1 1 0.74569500 0.98256900 0.74919400 1.0
Sr Sr2 1 0.74569500 0.51743100 0.24919400 1.0
Sr Sr3 1 0.25430500 0.01743100 0.25080600 1.0
Zn Zn4 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1.0
Re Re6 1 0.50000000 0.50000000 0.50000000 1.0
Re Re7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.68913600 0.76435700 0.47450400 1.0
O O9 1 0.31086400 0.23564300 0.52549600 1.0
O O10 1 0.31086400 0.26435700 0.02549600 1.0
O O11 1 0.26535200 0.78394100 0.02913900 1.0
O O12 1 0.20633400 0.00194900 0.76002900 1.0
O O13 1 0.20633400 0.49805100 0.26002900 1.0
O O14 1 0.26535200 0.71605900 0.52913900 1.0
O O15 1 0.68913600 0.73564300 0.97450400 1.0
O O16 1 0.79366600 0.99805100 0.23997100 1.0
O O17 1 0.73464800 0.28394100 0.47086100 1.0
O O18 1 0.73464800 0.21605900 0.97086100 1.0
O O19 1 0.79366600 0.50194900 0.73997100 1.0
| [
[
2.733348992178,
2.816151899066937,
1.994943141694113
],
[
5.565429992178,
0.01984631550557926,
2.0091108830294537
],
[
2.930813007822,
2.855844530078094,
6.013164907753019
],
[
0.09873200782200015,
5.652150113639451,
5.998997166417679
],
[
2.8320... | [
[
5.664162,
0,
3.4682989315760355e-16
],
[
-3.473096135863839e-16,
5.67199642914503,
-0.002544754413808846
],
[
0,
0,
8.01065280386094
]
] | [
38,
38,
38,
38,
30,
30,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.559713 | 0 | 0.0411 | 14 | 14 | [
"O",
"Re",
"Sr",
"Zn"
] |
mp-19003 | mp-19003 | MgV2O5 | # generated using pymatgen
data_MgV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42720392
_cell_length_b 5.42720392
_cell_length_c 11.21048800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.86093029
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV2O5
_chemical_formula_sum 'Mg2 V4 O10'
_cell_volume 212.86167157
_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 0.10858500 0.89141500 0.75000000 1
Mg Mg1 1 0.89141500 0.10858500 0.25000000 1
V V2 1 0.79896800 0.20103200 0.59788600 1
V V3 1 0.20103200 0.79896800 0.40211400 1
V V4 1 0.20103200 0.79896800 0.09788600 1
V V5 1 0.79896800 0.20103200 0.90211400 1
O O6 1 0.30395700 0.69604300 0.25000000 1
O O7 1 0.69604300 0.30395700 0.75000000 1
O O8 1 0.76443100 0.23556900 0.07739400 1
O O9 1 0.23556900 0.76443100 0.92260600 1
O O10 1 0.23556900 0.76443100 0.57739400 1
O O11 1 0.76443100 0.23556900 0.42260600 1
O O12 1 0.95887000 0.04113000 0.62787700 1
O O13 1 0.04113000 0.95887000 0.37212300 1
O O14 1 0.95887000 0.04113000 0.87212300 1
O O15 1 0.04113000 0.95887000 0.12787700 1
| # generated using pymatgen
data_MgV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72480200
_cell_length_b 10.19529399
_cell_length_c 11.21048800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV2O5
_chemical_formula_sum 'Mg4 V8 O20'
_cell_volume 425.72334267
_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 0.39141500 0.25000000 1.0
Mg Mg1 1 0.00000000 0.10858500 0.75000000 1.0
Mg Mg2 1 0.00000000 0.89141500 0.25000000 1.0
Mg Mg3 1 0.50000000 0.60858500 0.75000000 1.0
V V4 1 0.00000000 0.20103200 0.09788600 1.0
V V5 1 0.50000000 0.29896800 0.90211400 1.0
V V6 1 0.50000000 0.29896800 0.59788600 1.0
V V7 1 0.00000000 0.20103200 0.40211400 1.0
V V8 1 0.50000000 0.70103200 0.09788600 1.0
V V9 1 0.00000000 0.79896800 0.90211400 1.0
V V10 1 0.00000000 0.79896800 0.59788600 1.0
V V11 1 0.50000000 0.70103200 0.40211400 1.0
O O12 1 0.50000000 0.19604300 0.75000000 1.0
O O13 1 0.00000000 0.30395700 0.25000000 1.0
O O14 1 0.00000000 0.23556900 0.57739400 1.0
O O15 1 0.50000000 0.26443100 0.42260600 1.0
O O16 1 0.50000000 0.26443100 0.07739400 1.0
O O17 1 0.00000000 0.23556900 0.92260600 1.0
O O18 1 0.00000000 0.04113000 0.12787700 1.0
O O19 1 0.50000000 0.45887000 0.87212300 1.0
O O20 1 0.00000000 0.04113000 0.37212300 1.0
O O21 1 0.50000000 0.45887000 0.62787700 1.0
O O22 1 0.00000000 0.69604300 0.75000000 1.0
O O23 1 0.50000000 0.80395700 0.25000000 1.0
O O24 1 0.50000000 0.73556900 0.57739400 1.0
O O25 1 0.00000000 0.76443100 0.42260600 1.0
O O26 1 0.00000000 0.76443100 0.07739400 1.0
O O27 1 0.50000000 0.73556900 0.92260600 1.0
O O28 1 0.50000000 0.54113000 0.12787700 1.0
O O29 1 0.00000000 0.95887000 0.87212300 1.0
O O30 1 0.50000000 0.54113000 0.37212300 1.0
O O31 1 0.00000000 0.95887000 0.62787700 1.0
| [
[
1.8624009989869426,
3.990590998831408,
2.8026220000000013
],
[
-2.2837323819507403e-18,
1.1070559983856216,
8.407866
],
[
2.1309807912604615e-16,
2.0495803422890684,
4.507894171632001
],
[
1.862400998986943,
3.048066654927962,
6.702593828368001
],
[
... | [
[
3.724801997973886,
0,
1.055150530277898e-15
],
[
-1.862400998986943,
5.09764699721703,
3.323203954473984e-16
],
[
0,
0,
11.210488
]
] | [
12,
12,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.638291 | 2.3654 | 0.026165 | 63 | 63 | [
"Mg",
"O",
"V"
] |
mp-754811 | mp-754811 | Li3Mn5O8 | # generated using pymatgen
data_Li3Mn5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09519958
_cell_length_b 6.09519958
_cell_length_c 6.09519965
_cell_angle_alpha 59.94281322
_cell_angle_beta 59.94281322
_cell_angle_gamma 59.94281032
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn5O8
_chemical_formula_sum 'Li3 Mn5 O8'
_cell_volume 159.91350037
_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 0.50000000 1
Li Li1 1 0.50000000 0.00000000 0.00000000 1
Li Li2 1 0.00000000 0.50000000 0.00000000 1
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1
Mn Mn6 1 0.50000000 0.50000000 0.00000000 1
Mn Mn7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.26636500 0.26636500 0.26636500 1
O O9 1 0.75028500 0.24925500 0.75028500 1
O O10 1 0.75028500 0.75028500 0.24925500 1
O O11 1 0.24925500 0.75028500 0.75028500 1
O O12 1 0.75074500 0.24971500 0.24971500 1
O O13 1 0.24971500 0.24971500 0.75074500 1
O O14 1 0.24971500 0.75074500 0.24971500 1
O O15 1 0.73363500 0.73363500 0.73363500 1
| # generated using pymatgen
data_Li3Mn5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08993015
_cell_length_b 6.08993015
_cell_length_c 14.93657840
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn5O8
_chemical_formula_sum 'Li9 Mn15 O24'
_cell_volume 479.74049314
_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 0.16666667 0.33333333 0.83333333 1.0
Li Li1 1 0.66666667 0.83333333 0.83333333 1.0
Li Li2 1 0.16666667 0.83333333 0.83333333 1.0
Li Li3 1 0.83333333 0.66666667 0.16666667 1.0
Li Li4 1 0.33333333 0.16666667 0.16666667 1.0
Li Li5 1 0.83333333 0.16666667 0.16666667 1.0
Li Li6 1 0.50000000 0.00000000 0.50000000 1.0
Li Li7 1 0.00000000 0.50000000 0.50000000 1.0
Li Li8 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn9 1 0.66666667 0.33333333 0.83333333 1.0
Mn Mn10 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn12 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn13 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn14 1 0.33333333 0.66666667 0.16666667 1.0
Mn Mn15 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn16 1 0.16666667 0.83333333 0.33333333 1.0
Mn Mn17 1 0.16666667 0.33333333 0.33333333 1.0
Mn Mn18 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn19 1 1.00000000 1.00000000 0.50000000 1.0
Mn Mn20 1 0.33333333 0.66666667 0.66666667 1.0
Mn Mn21 1 0.83333333 0.16666667 0.66666667 1.0
Mn Mn22 1 0.83333333 0.66666667 0.66666667 1.0
Mn Mn23 1 0.33333333 0.16666667 0.66666667 1.0
O O24 1 0.33333333 0.66666667 0.93303167 1.0
O O25 1 0.83367667 0.16632333 0.91660833 1.0
O O26 1 0.83367667 0.66735333 0.91660833 1.0
O O27 1 0.33264667 0.16632333 0.91660833 1.0
O O28 1 0.00068667 0.50034333 0.75005833 1.0
O O29 1 0.49965667 0.99931333 0.75005833 1.0
O O30 1 0.49965667 0.50034333 0.75005833 1.0
O O31 1 0.00000000 0.00000000 0.73363500 1.0
O O32 1 0.00000000 0.00000000 0.26636500 1.0
O O33 1 0.50034333 0.49965667 0.24994167 1.0
O O34 1 0.50034333 0.00068667 0.24994167 1.0
O O35 1 0.99931333 0.49965667 0.24994167 1.0
O O36 1 0.66735333 0.83367667 0.08339167 1.0
O O37 1 0.16632333 0.33264667 0.08339167 1.0
O O38 1 0.16632333 0.83367667 0.08339167 1.0
O O39 1 0.66666667 0.33333333 0.06696833 1.0
O O40 1 0.66666667 0.33333333 0.59969833 1.0
O O41 1 0.16701000 0.83299000 0.58327500 1.0
O O42 1 0.16701000 0.33402000 0.58327500 1.0
O O43 1 0.66598000 0.83299000 0.58327500 1.0
O O44 1 0.33402000 0.16701000 0.41672500 1.0
O O45 1 0.83299000 0.66598000 0.41672500 1.0
O O46 1 0.83299000 0.16701000 0.41672500 1.0
O O47 1 0.33333333 0.66666667 0.40030167 1.0
| [
[
0,
0,
3.047599825
],
[
0.8802715025026535,
2.4865614000789877,
4.568766236605564
],
[
2.6377766233100663,
8.732462345317118e-18,
4.568766236605564
],
[
3.51804812581272,
2.486561400078988,
6.0899326482111285
],
[
0,
0,
0
],
[
0.88... | [
[
5.275553246620133,
0,
3.0423328232111277
],
[
1.760543005005307,
4.9731228001579755,
3.0423328232111277
],
[
0,
0,
6.09519965
]
] | [
3,
3,
3,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.0621 | 0 | 0.052602 | 166 | 166 | [
"Li",
"Mn",
"O"
] |
mp-9945 | mp-9945 | CoTe2 | # generated using pymatgen
data_CoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91818300
_cell_length_b 5.34242300
_cell_length_c 6.28602300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoTe2
_chemical_formula_sum 'Co2 Te4'
_cell_volume 131.58274833
_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 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
Te Te2 1 0.00000000 0.22861100 0.36157400 1
Te Te3 1 0.00000000 0.77138900 0.63842600 1
Te Te4 1 0.50000000 0.72861100 0.13842600 1
Te Te5 1 0.50000000 0.27138900 0.86157400 1
| # generated using pymatgen
data_CoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91818300
_cell_length_b 5.34242300
_cell_length_c 6.28602300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoTe2
_chemical_formula_sum 'Co2 Te4'
_cell_volume 131.58274833
_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 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
Te Te2 1 0.00000000 0.22861100 0.36157400 1.0
Te Te3 1 0.00000000 0.77138900 0.63842600 1.0
Te Te4 1 0.50000000 0.72861100 0.13842600 1.0
Te Te5 1 0.50000000 0.27138900 0.86157400 1.0
| [
[
0,
0,
0
],
[
1.9590914999999998,
2.6712115,
3.1430115000000005
],
[
-7.478530184018357e-17,
1.2213366644530002,
2.2728624802020003
],
[
-2.5234375949187644e-16,
4.121086335547,
4.013160519798
],
[
1.9590914999999998,
3.8925481644530002,
0... | [
[
3.918183,
0,
2.399195134711787e-16
],
[
-3.2712906133206e-16,
5.342423,
3.2712906133206e-16
],
[
0,
0,
6.286023
]
] | [
27,
27,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.468112 | 0 | 0.019883 | 58 | 58 | [
"Co",
"Te"
] |
mp-21075 | mp-21075 | HfC | # generated using pymatgen
data_HfC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28897426
_cell_length_b 3.28897426
_cell_length_c 3.28897426
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfC
_chemical_formula_sum 'Hf1 C1'
_cell_volume 25.15743879
_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
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
C C1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_HfC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65131200
_cell_length_b 4.65131200
_cell_length_c 4.65131200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfC
_chemical_formula_sum 'Hf4 C4'
_cell_volume 100.62975549
_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
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.50000000 0.00000000 1.0
C C4 1 0.00000000 0.50000000 0.00000000 1.0
C C5 1 0.00000000 0.00000000 0.50000000 1.0
C C6 1 0.50000000 0.50000000 0.50000000 1.0
C C7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.8988901743687499,
1.3427181190246489,
3.288974259999999
]
] | [
[
2.8483352615531254,
0,
1.6444871299999995
],
[
0.9494450871843745,
2.6854362380492978,
1.6444871299999992
],
[
0,
0,
3.2889742599999994
]
] | [
72,
6
] | [
1,
1,
1
] | -0.939818 | 0 | 0 | 225 | 225 | [
"Hf",
"C"
] |
mp-22490 | mp-22490 | Sc3(NiGe)4 | # generated using pymatgen
data_Sc3(NiGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53759054
_cell_length_b 7.53759054
_cell_length_c 7.53759054
_cell_angle_alpha 149.86643375
_cell_angle_beta 127.76905734
_cell_angle_gamma 61.48833270
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3(NiGe)4
_chemical_formula_sum 'Sc3 Ni4 Ge4'
_cell_volume 168.45948559
_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 0.87352500 0.37352500 0.50000000 1
Sc Sc1 1 0.12647500 0.62647500 0.50000000 1
Sc Sc2 1 0.50000000 0.50000000 0.00000000 1
Ni Ni3 1 0.48083600 0.17734600 0.30349000 1
Ni Ni4 1 0.12614400 0.82265400 0.30349000 1
Ni Ni5 1 0.51916400 0.82265400 0.69651000 1
Ni Ni6 1 0.87385600 0.17734600 0.69651000 1
Ge Ge7 1 0.28119500 0.28119500 0.00000000 1
Ge Ge8 1 0.71880500 0.71880500 0.00000000 1
Ge Ge9 1 0.80426300 0.00000000 0.80426300 1
Ge Ge10 1 0.19573700 0.00000000 0.19573700 1
| # generated using pymatgen
data_Sc3(NiGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91871400
_cell_length_b 6.63581800
_cell_length_c 12.95649199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3(NiGe)4
_chemical_formula_sum 'Sc6 Ni8 Ge8'
_cell_volume 336.91897053
_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 0.50000000 0.00000000 0.12647500 1.0
Sc Sc1 1 0.00000000 0.50000000 0.37352500 1.0
Sc Sc2 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc3 1 0.00000000 0.50000000 0.62647500 1.0
Sc Sc4 1 0.50000000 0.00000000 0.87352500 1.0
Sc Sc5 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.80349000 0.32265400 1.0
Ni Ni7 1 0.00000000 0.30349000 0.17734600 1.0
Ni Ni8 1 0.00000000 0.69651000 0.17734600 1.0
Ni Ni9 1 0.50000000 0.19651000 0.32265400 1.0
Ni Ni10 1 0.00000000 0.30349000 0.82265400 1.0
Ni Ni11 1 0.50000000 0.80349000 0.67734600 1.0
Ni Ni12 1 0.50000000 0.19651000 0.67734600 1.0
Ni Ni13 1 0.00000000 0.69651000 0.82265400 1.0
Ge Ge14 1 0.50000000 0.50000000 0.21880500 1.0
Ge Ge15 1 0.00000000 0.00000000 0.28119500 1.0
Ge Ge16 1 0.00000000 0.80426300 0.00000000 1.0
Ge Ge17 1 0.00000000 0.19573700 0.00000000 1.0
Ge Ge18 1 0.00000000 0.00000000 0.71880500 1.0
Ge Ge19 1 0.50000000 0.50000000 0.78119500 1.0
Ge Ge20 1 0.50000000 0.30426300 0.50000000 1.0
Ge Ge21 1 0.50000000 0.69573700 0.50000000 1.0
| [
[
2.271132957640818,
0.7469924690342518,
0.8990462590250423
],
[
0.7265488413755212,
5.1592535798627726,
2.6989299207782547
],
[
1.49884089950817,
2.953123024448512,
-1.9698071800983512
],
[
2.7046953328123835,
3.0663103237295743,
2.509611716069715
],
... | [
[
3.7840023042204516,
0,
-1.0186490837241573
],
[
-0.7863205052041128,
5.906246048897024,
-2.9209652764725447
],
[
0,
0,
7.53759054
]
] | [
21,
21,
21,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.739067 | 0 | 0 | 71 | 71 | [
"Sc",
"Ni",
"Ge"
] |
mp-1103776 | mp-1103776 | Yb2FeC4 | # generated using pymatgen
data_Yb2FeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76942090
_cell_length_b 6.76942090
_cell_length_c 6.76942090
_cell_angle_alpha 136.67309293
_cell_angle_beta 112.92460513
_cell_angle_gamma 83.28272871
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2FeC4
_chemical_formula_sum 'Yb4 Fe2 C8'
_cell_volume 189.12495329
_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
Yb Yb0 1 0.18854900 0.35503400 0.83351500 1
Yb Yb1 1 0.81145100 0.64496600 0.16648500 1
Yb Yb2 1 0.52151800 0.85503400 0.66648500 1
Yb Yb3 1 0.47848200 0.14496600 0.33351500 1
Fe Fe4 1 0.00000000 0.25000000 0.25000000 1
Fe Fe5 1 0.00000000 0.75000000 0.75000000 1
C C6 1 0.79605000 0.12809800 0.66795300 1
C C7 1 0.20395000 0.87190200 0.33204700 1
C C8 1 0.46014500 0.62809800 0.83204700 1
C C9 1 0.53985500 0.37190200 0.16795300 1
C C10 1 0.91073600 0.07978300 0.83095300 1
C C11 1 0.08926400 0.92021700 0.16904700 1
C C12 1 0.24883000 0.57978300 0.66904700 1
C C13 1 0.75117000 0.42021700 0.33095300 1
| # generated using pymatgen
data_Yb2FeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99791800
_cell_length_b 7.48001400
_cell_length_c 10.11782800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2FeC4
_chemical_formula_sum 'Yb8 Fe4 C16'
_cell_volume 378.24990679
_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
Yb Yb0 1 0.00000000 0.83351500 0.35503400 1.0
Yb Yb1 1 0.00000000 0.16648500 0.64496600 1.0
Yb Yb2 1 0.50000000 0.16648500 0.35503400 1.0
Yb Yb3 1 0.50000000 0.83351500 0.64496600 1.0
Yb Yb4 1 0.50000000 0.33351500 0.85503400 1.0
Yb Yb5 1 0.50000000 0.66648500 0.14496600 1.0
Yb Yb6 1 0.00000000 0.66648500 0.85503400 1.0
Yb Yb7 1 0.00000000 0.33351500 0.14496600 1.0
Fe Fe8 1 0.25000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.75000000 0.00000000 0.00000000 1.0
Fe Fe10 1 0.75000000 0.50000000 0.50000000 1.0
Fe Fe11 1 0.25000000 0.50000000 0.50000000 1.0
C C12 1 0.50000000 0.16795250 0.62809750 1.0
C C13 1 0.50000000 0.83204750 0.37190250 1.0
C C14 1 0.00000000 0.83204750 0.62809750 1.0
C C15 1 0.00000000 0.16795250 0.37190250 1.0
C C16 1 0.50000000 0.33095300 0.57978300 1.0
C C17 1 0.50000000 0.66904700 0.42021700 1.0
C C18 1 0.00000000 0.66904700 0.57978300 1.0
C C19 1 0.00000000 0.33095300 0.42021700 1.0
C C20 1 0.00000000 0.66795250 0.12809750 1.0
C C21 1 0.00000000 0.33204750 0.87190250 1.0
C C22 1 0.50000000 0.33204750 0.12809750 1.0
C C23 1 0.50000000 0.66795250 0.87190250 1.0
C C24 1 0.00000000 0.83095300 0.07978300 1.0
C C25 1 0.00000000 0.16904700 0.92021700 1.0
C C26 1 0.50000000 0.16904700 0.07978300 1.0
C C27 1 0.50000000 0.83095300 0.92021700 1.0
| [
[
2.434530189388696,
2.8779620671431307,
7.409760634036995
],
[
3.8518843692687863,
3.1368265391821586,
3.8414833350284607
],
[
5.303551681827002,
4.880706229391262,
6.956234720721523
],
[
0.9828628768304797,
1.1340823769340271,
4.295009248343934
],
[
... | [
[
4.6449061949848485,
0,
1.845001567231251
],
[
1.641508363672634,
6.014788606325289,
2.636821502219876
],
[
0,
0,
6.769420899614329
]
] | [
70,
70,
70,
70,
26,
26,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.062789 | 0 | 0.033423 | 72 | 72 | [
"C",
"Fe",
"Yb"
] |
mp-9971 | mp-9971 | YGe | # generated using pymatgen
data_YGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79784986
_cell_length_b 5.79784986
_cell_length_c 3.96893000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.39625247
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGe
_chemical_formula_sum 'Y2 Ge2'
_cell_volume 92.01248419
_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 0.13817100 0.86182900 0.25000000 1
Y Y1 1 0.86182900 0.13817100 0.75000000 1
Ge Ge2 1 0.41476200 0.58523800 0.25000000 1
Ge Ge3 1 0.58523800 0.41476200 0.75000000 1
| # generated using pymatgen
data_YGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30662200
_cell_length_b 10.76630201
_cell_length_c 3.96893000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGe
_chemical_formula_sum 'Y4 Ge4'
_cell_volume 184.02496865
_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
Y Y0 1 0.50000000 0.36182900 0.75000000 1.0
Y Y1 1 0.00000000 0.13817100 0.25000000 1.0
Y Y2 1 0.00000000 0.86182900 0.75000000 1.0
Y Y3 1 0.50000000 0.63817100 0.25000000 1.0
Ge Ge4 1 0.50000000 0.08523800 0.75000000 1.0
Ge Ge5 1 0.00000000 0.41476200 0.25000000 1.0
Ge Ge6 1 0.00000000 0.58523800 0.75000000 1.0
Ge Ge7 1 0.50000000 0.91476200 0.25000000 1.0
| [
[
2.9766975,
3.4460966721566595,
2.8171893727397284
],
[
0.9922325000000001,
0.5524885137174053,
1.381188827281144
],
[
2.9766975,
2.340123997010566,
0.05232265739049555
],
[
0.9922325000000002,
1.6584611888634986,
4.146055542630377
]
] | [
[
3.96893,
0,
2.4302687102699523e-16
],
[
6.430215404065547e-16,
3.9985851858740653,
-1.5994716599791283
],
[
0,
0,
5.79784986
]
] | [
39,
39,
32,
32
] | [
1,
1,
1
] | -0.894524 | 0 | 0 | 63 | 63 | [
"Y",
"Ge"
] |
mp-972180 | mp-972180 | YbMgIn2 | # generated using pymatgen
data_YbMgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22379660
_cell_length_b 5.22379660
_cell_length_c 5.22379660
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMgIn2
_chemical_formula_sum 'Yb1 Mg1 In2'
_cell_volume 100.79611133
_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
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_YbMgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38756400
_cell_length_b 7.38756400
_cell_length_c 7.38756400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMgIn2
_chemical_formula_sum 'Yb4 Mg4 In8'
_cell_volume 403.18444512
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.75000000 1.0
In In9 1 0.75000000 0.25000000 0.25000000 1.0
In In10 1 0.75000000 0.75000000 0.25000000 1.0
In In11 1 0.75000000 0.75000000 0.75000000 1.0
In In12 1 0.25000000 0.25000000 0.25000000 1.0
In In13 1 0.25000000 0.25000000 0.75000000 1.0
In In14 1 0.25000000 0.75000000 0.75000000 1.0
In In15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
3.0159603732018514,
2.13260603168094,
5.223796599999998
],
[
4.523940559802777,
3.1989090475214104,
7.835694899999998
],
[
1.5079801866009253,
1.0663030158404687,
2.611898299999999
]
] | [
[
4.523940559802778,
0,
2.6118982999999996
],
[
1.5079801866009248,
4.26521206336188,
2.611898299999999
],
[
0,
0,
5.223796599999999
]
] | [
70,
12,
49,
49
] | [
1,
1,
1
] | -0.345314 | 0 | 0.006034 | 225 | 225 | [
"Yb",
"Mg",
"In"
] |
mp-1188000 | mp-1188000 | Zn3Au | # generated using pymatgen
data_Zn3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81585150
_cell_length_b 5.81585150
_cell_length_c 4.28324400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999432
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Au
_chemical_formula_sum 'Zn6 Au2'
_cell_volume 125.46716633
_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 0.16485700 0.32971500 0.25000000 1
Zn Zn1 1 0.67028500 0.83514300 0.25000000 1
Zn Zn2 1 0.16485700 0.83514300 0.25000000 1
Zn Zn3 1 0.83514300 0.67028500 0.75000000 1
Zn Zn4 1 0.32971500 0.16485700 0.75000000 1
Zn Zn5 1 0.83514300 0.16485700 0.75000000 1
Au Au6 1 0.33333300 0.66666700 0.75000000 1
Au Au7 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_Zn3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81585150
_cell_length_b 5.81585150
_cell_length_c 4.28324400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Au
_chemical_formula_sum 'Zn6 Au2'
_cell_volume 125.46715912
_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 0.16485750 0.32971500 0.25000000 1.0
Zn Zn1 1 0.67028500 0.83514250 0.25000000 1.0
Zn Zn2 1 0.16485750 0.83514250 0.25000000 1.0
Zn Zn3 1 0.83514250 0.67028500 0.75000000 1.0
Zn Zn4 1 0.32971500 0.16485750 0.75000000 1.0
Zn Zn5 1 0.83514250 0.16485750 0.75000000 1.0
Au Au6 1 0.33333333 0.66666667 0.75000000 1.0
Au Au7 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
3.2124330000000016,
4.2063442302350875,
-1.4697446050399157
],
[
3.2124330000000003,
1.6606674400335772,
0.000002743295984187545
],
[
3.2124330000000016,
4.2063442302350875,
1.4697495869020838
],
[
1.0708110000000002,
0.8303312016790728,
4.37766985573061... | [
[
4.283244,
0,
2.622730527283553e-16
],
[
1.9283257905280926e-15,
5.03667543191416,
-2.907926249309299
],
[
0,
0,
5.8158515
]
] | [
30,
30,
30,
30,
30,
30,
79,
79
] | [
1,
1,
1
] | -0.15341 | 0 | 0.019799 | 194 | 194 | [
"Au",
"Zn"
] |
mp-13162 | mp-13162 | TbZnSn2 | # generated using pymatgen
data_TbZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38660900
_cell_length_b 4.38660900
_cell_length_c 9.84207300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbZnSn2
_chemical_formula_sum 'Tb2 Zn2 Sn4'
_cell_volume 189.38450039
_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 0.50000000 0.24732700 1
Tb Tb1 1 0.50000000 0.00000000 0.75267300 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Zn Zn3 1 0.50000000 0.50000000 0.00000000 1
Sn Sn4 1 0.00000000 0.50000000 0.81464100 1
Sn Sn5 1 0.50000000 0.00000000 0.18535900 1
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_TbZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38660900
_cell_length_b 4.38660900
_cell_length_c 9.84207300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbZnSn2
_chemical_formula_sum 'Tb2 Zn2 Sn4'
_cell_volume 189.38450039
_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 0.50000000 0.24732700 1.0
Tb Tb1 1 0.50000000 0.00000000 0.75267300 1.0
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.50000000 0.81464100 1.0
Sn Sn5 1 0.50000000 0.00000000 0.18535900 1.0
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
-1.343011667740243e-16,
2.1933045,
2.434210388871
],
[
2.1933045,
0,
7.407862611129
],
[
0,
0,
0
],
[
2.1933045,
2.1933045,
2.686023335480486e-16
],
[
-1.343011667740243e-16,
2.1933045,
8.017756190793
],
[
2.1933045,
0,
1.... | [
[
4.386609,
0,
2.686023335480486e-16
],
[
-2.686023335480486e-16,
4.386609,
2.686023335480486e-16
],
[
0,
0,
9.842073
]
] | [
65,
65,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.461227 | 0 | 0.013881 | 129 | 129 | [
"Sn",
"Tb",
"Zn"
] |
mp-979115 | mp-979115 | Ti2Ag | # generated using pymatgen
data_Ti2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42633770
_cell_length_b 6.42633770
_cell_length_c 6.42633770
_cell_angle_alpha 153.63411694
_cell_angle_beta 153.63411694
_cell_angle_gamma 37.63162736
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Ag
_chemical_formula_sum 'Ti2 Ag1'
_cell_volume 52.26379543
_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 0.32741600 0.32741600 0.00000000 1
Ti Ti1 1 0.67258400 0.67258400 0.00000000 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ti2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93119400
_cell_length_b 2.93119400
_cell_length_c 12.16583201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Ag
_chemical_formula_sum 'Ti4 Ag2'
_cell_volume 104.52759103
_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 0.00000000 0.00000000 0.67258400 1.0
Ti Ti1 1 0.50000000 0.50000000 0.82741600 1.0
Ti Ti2 1 0.50000000 0.50000000 0.17258400 1.0
Ti Ti3 1 0.00000000 0.00000000 0.32741600 1.0
Ag Ag4 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag5 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0.8831603274106395,
0.9330206937410477,
3.770422247760983
],
[
1.8142042711753776,
1.9166283574386367,
1.3189333835392059
],
[
0,
0,
0
]
] | [
[
2.853947794322864,
0,
-0.6684910341091014
],
[
-0.1565831957368471,
2.849649051179684,
-0.6684910345907118
],
[
0,
0,
6.4263377
]
] | [
22,
22,
47
] | [
1,
1,
1
] | -0.057273 | 0 | 0 | 139 | 139 | [
"Ti",
"Ag"
] |
mp-1539330 | mp-1539330 | CaCoF6 | # generated using pymatgen
data_CaCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74950962
_cell_length_b 5.74950962
_cell_length_c 5.74950967
_cell_angle_alpha 58.00700590
_cell_angle_beta 58.00700590
_cell_angle_gamma 58.00700565
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCoF6
_chemical_formula_sum 'Ca1 Co1 F6'
_cell_volume 128.24941416
_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 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.68435900 0.86905100 0.22124600 1
F F3 1 0.86905100 0.22124600 0.68435900 1
F F4 1 0.77875400 0.31564100 0.13094900 1
F F5 1 0.13094900 0.77875400 0.31564100 1
F F6 1 0.31564100 0.13094900 0.77875400 1
F F7 1 0.22124600 0.68435900 0.86905100 1
| # generated using pymatgen
data_CaCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57545002
_cell_length_b 5.57545002
_cell_length_c 14.29177457
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCoF6
_chemical_formula_sum 'Ca3 Co3 F18'
_cell_volume 384.74824151
_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
Ca Ca0 1 0.33333333 0.66666667 0.16666667 1.0
Ca Ca1 1 1.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.66666667 0.33333333 0.83333333 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
Co Co4 1 0.66666667 0.33333333 0.33333333 1.0
Co Co5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.70363933 0.75947367 0.07511467 1.0
F F7 1 0.24052633 0.94416567 0.07511467 1.0
F F8 1 0.61083233 0.03697267 0.25821867 1.0
F F9 1 0.42614033 0.38916767 0.25821867 1.0
F F10 1 0.96302733 0.57385967 0.25821867 1.0
F F11 1 0.05583433 0.29636067 0.07511467 1.0
F F12 1 0.37030600 0.09280700 0.40844800 1.0
F F13 1 0.90719300 0.27749900 0.40844800 1.0
F F14 1 0.27749900 0.37030600 0.59155200 1.0
F F15 1 0.09280700 0.72250100 0.59155200 1.0
F F16 1 0.62969400 0.90719300 0.59155200 1.0
F F17 1 0.72250100 0.62969400 0.40844800 1.0
F F18 1 0.03697267 0.42614033 0.74178133 1.0
F F19 1 0.57385967 0.61083233 0.74178133 1.0
F F20 1 0.94416567 0.70363933 0.92488533 1.0
F F21 1 0.75947367 0.05583433 0.92488533 1.0
F F22 1 0.29636067 0.24052633 0.92488533 1.0
F F23 1 0.38916767 0.96302733 0.74178133 1.0
| [
[
3.2825008315631807,
2.287231474725227,
5.578084821092163
],
[
0,
0,
0
],
[
5.393419235028657,
3.130574889622963,
5.494997340771906
],
[
2.54647301334236,
3.975441600682866,
4.243050080922806
],
[
2.8542743200202025,
3.562381319736338,
7.4... | [
[
4.8762331982606915,
0,
2.7033299860921627
],
[
1.6887684648656698,
4.574462949450454,
2.7033299860921627
],
[
0,
0,
5.74950967
]
] | [
20,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.739794 | 1.355 | 0 | 148 | 148 | [
"Ca",
"Co",
"F"
] |
mp-11073 | mp-11073 | Ti3In3Rh2 | # generated using pymatgen
data_Ti3In3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34845277
_cell_length_b 7.34845277
_cell_length_c 3.08256600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000694
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3In3Rh2
_chemical_formula_sum 'Ti3 In3 Rh2'
_cell_volume 144.15668930
_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 0.41739600 0.00000000 0.50000000 1
Ti Ti1 1 0.58260400 0.58260400 0.50000000 1
Ti Ti2 1 0.00000000 0.41739600 0.50000000 1
In In3 1 0.76281000 0.00000000 0.00000000 1
In In4 1 0.23719000 0.23719000 0.00000000 1
In In5 1 0.00000000 0.76281000 0.00000000 1
Rh Rh6 1 0.33333300 0.66666700 0.00000000 1
Rh Rh7 1 0.66666700 0.33333300 0.00000000 1
| # generated using pymatgen
data_Ti3In3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34845277
_cell_length_b 7.34845277
_cell_length_c 3.08256600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3In3Rh2
_chemical_formula_sum 'Ti3 In3 Rh2'
_cell_volume 144.15669936
_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 0.41739600 0.00000000 0.50000000 1.0
Ti Ti1 1 0.58260400 0.58260400 0.50000000 1.0
Ti Ti2 1 0.00000000 0.41739600 0.50000000 1.0
In In3 1 0.76281000 0.00000000 0.00000000 1.0
In In4 1 0.23719000 0.23719000 0.00000000 1.0
In In5 1 0.00000000 0.76281000 0.00000000 1.0
Rh Rh6 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh7 1 0.66666667 0.33333333 0.00000000 1.0
| [
[
1.5412830000000013,
3.7076605889753202,
2.1406194379000962
],
[
1.541283000000001,
2.6562857433109675,
5.81484569555142
],
[
1.541283,
2.935649979452327e-17,
3.067214792386921
],
[
5.779088270966408e-16,
1.509464430554985,
0.8714899390933171
],
[
... | [
[
3.082566,
0,
1.8875272925302299e-16
],
[
2.4364805729442237e-15,
6.363946332286286,
-3.674225614161563
],
[
0,
0,
7.348452770000001
]
] | [
22,
22,
22,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | -0.459381 | 0 | 0 | 189 | 189 | [
"Ti",
"In",
"Rh"
] |
mp-19728 | mp-19728 | YSiRh | # generated using pymatgen
data_YSiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24875500
_cell_length_b 6.91684500
_cell_length_c 7.45889800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiRh
_chemical_formula_sum 'Y4 Si4 Rh4'
_cell_volume 219.20194359
_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
Y Y0 1 0.75000000 0.49882400 0.31021600 1
Y Y1 1 0.25000000 0.00117600 0.81021600 1
Y Y2 1 0.75000000 0.99882400 0.18978400 1
Y Y3 1 0.25000000 0.50117600 0.68978400 1
Si Si4 1 0.25000000 0.29658300 0.10325900 1
Si Si5 1 0.25000000 0.79658300 0.39674100 1
Si Si6 1 0.75000000 0.70341700 0.89674100 1
Si Si7 1 0.75000000 0.20341700 0.60325900 1
Rh Rh8 1 0.25000000 0.65399900 0.06956800 1
Rh Rh9 1 0.25000000 0.15399900 0.43043200 1
Rh Rh10 1 0.75000000 0.84600100 0.56956800 1
Rh Rh11 1 0.75000000 0.34600100 0.93043200 1
| # generated using pymatgen
data_YSiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24875500
_cell_length_b 6.91684500
_cell_length_c 7.45889800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSiRh
_chemical_formula_sum 'Y4 Si4 Rh4'
_cell_volume 219.20194359
_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
Y Y0 1 0.75000000 0.49882400 0.68978400 1.0
Y Y1 1 0.25000000 0.00117600 0.18978400 1.0
Y Y2 1 0.75000000 0.99882400 0.81021600 1.0
Y Y3 1 0.25000000 0.50117600 0.31021600 1.0
Si Si4 1 0.25000000 0.29658300 0.89674100 1.0
Si Si5 1 0.25000000 0.79658300 0.60325900 1.0
Si Si6 1 0.75000000 0.70341700 0.10325900 1.0
Si Si7 1 0.75000000 0.20341700 0.39674100 1.0
Rh Rh8 1 0.25000000 0.65399900 0.93043200 1.0
Rh Rh9 1 0.25000000 0.15399900 0.56956800 1.0
Rh Rh10 1 0.75000000 0.84600100 0.43043200 1.0
Rh Rh11 1 0.75000000 0.34600100 0.06956800 1.0
| [
[
3.1865662500000003,
3.45028829028,
2.313869501968
],
[
1.06218875,
0.00813420972,
6.043318501968
],
[
3.18656625,
6.908710790280001,
1.4155794980320007
],
[
1.0621887499999998,
3.46655670972,
5.145028498032
],
[
1.0621887499999998,
2.05141864... | [
[
4.248755,
0,
2.6016121055556565e-16
],
[
-4.2353460447241876e-16,
6.916845,
4.2353460447241876e-16
],
[
0,
0,
7.458898
]
] | [
39,
39,
39,
39,
14,
14,
14,
14,
45,
45,
45,
45
] | [
1,
1,
1
] | -1.028567 | 0 | 0 | 62 | 62 | [
"Y",
"Si",
"Rh"
] |
mp-1113333 | mp-1113333 | Cs2TbCuCl6 | # generated using pymatgen
data_Cs2TbCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46602372
_cell_length_b 7.46602372
_cell_length_c 7.46602372
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TbCuCl6
_chemical_formula_sum 'Cs2 Tb1 Cu1 Cl6'
_cell_volume 294.27481684
_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
Tb Tb2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.74743800 0.25256200 0.25256200 1
Cl Cl5 1 0.25256200 0.25256200 0.74743800 1
Cl Cl6 1 0.25256200 0.74743800 0.74743800 1
Cl Cl7 1 0.25256200 0.74743800 0.25256200 1
Cl Cl8 1 0.74743800 0.25256200 0.74743800 1
Cl Cl9 1 0.74743800 0.74743800 0.25256200 1
| # generated using pymatgen
data_Cs2TbCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.55855200
_cell_length_b 10.55855200
_cell_length_c 10.55855200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TbCuCl6
_chemical_formula_sum 'Cs8 Tb4 Cu4 Cl24'
_cell_volume 1177.09926795
_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
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Tb Tb8 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb9 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb10 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25256200 0.00000000 1.0
Cl Cl17 1 0.75256200 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74743800 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75256200 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24743800 1.0
Cl Cl21 1 0.74743800 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75256200 0.50000000 1.0
Cl Cl23 1 0.75256200 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24743800 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25256200 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74743800 1.0
Cl Cl27 1 0.74743800 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25256200 0.50000000 1.0
Cl Cl29 1 0.25256200 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74743800 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25256200 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74743800 1.0
Cl Cl33 1 0.24743800 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75256200 0.00000000 1.0
Cl Cl35 1 0.25256200 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24743800 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75256200 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24743800 1.0
Cl Cl39 1 0.24743800 0.50000000 0.00000000 1.0
| [
[
2.1552554022590633,
1.5239957101263273,
3.7330118600000017
],
[
6.465766206777196,
4.571987130378976,
11.19903558
],
[
0,
0,
0
],
[
4.310510804518129,
3.0479914202526506,
7.466023719999999
],
[
3.243926632069772,
4.556369222341601,
5.6186... | [
[
6.465766206777197,
0,
3.733011860000001
],
[
2.1552554022590655,
6.095982840505301,
3.7330118600000004
],
[
0,
0,
7.46602372
]
] | [
55,
55,
65,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.160728 | 2.6108 | 0.02986 | 225 | 225 | [
"Cl",
"Cs",
"Cu",
"Tb"
] |
mp-1038715 | mp-1038715 | CeMg | # generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11493849
_cell_length_b 3.11493849
_cell_length_c 5.98392100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001032
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg
_chemical_formula_sum 'Ce1 Mg1'
_cell_volume 50.28232919
_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 0.50000000 1
Mg Mg1 1 0.66666700 0.33333300 0.00000000 1
| # generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11493849
_cell_length_b 3.11493849
_cell_length_c 5.98392100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg
_chemical_formula_sum 'Ce1 Mg1'
_cell_volume 50.28233456
_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 0.50000000 1.0
Mg Mg1 1 0.66666667 0.33333333 0.00000000 1.0
| [
[
0,
0,
2.9919605
],
[
3.2881334676860204e-16,
1.798410669220024,
5.983921
]
] | [
[
3.11493800411087,
0,
8.823901213026048e-16
],
[
-1.5574690020554345,
2.6976160038300354,
1.907349725659695e-16
],
[
0,
0,
5.983921
]
] | [
58,
12
] | [
1,
1,
1
] | 0.016821 | 0 | 0.035626 | 187 | 187 | [
"Ce",
"Mg"
] |
mp-1227321 | mp-1227321 | CaCeC4 | # generated using pymatgen
data_CaCeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14465339
_cell_length_b 4.14465339
_cell_length_c 5.40762032
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 80.27556201
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCeC4
_chemical_formula_sum 'Ca1 Ce1 C4'
_cell_volume 91.55819174
_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
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
C C2 1 0.39897400 0.39897400 0.00000000 1
C C3 1 0.89737000 0.89737000 0.50000000 1
C C4 1 0.10263000 0.10263000 0.50000000 1
C C5 1 0.60102600 0.60102600 0.00000000 1
| # generated using pymatgen
data_CaCeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34351827
_cell_length_b 6.33714600
_cell_length_c 5.40762032
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCeC4
_chemical_formula_sum 'Ca2 Ce2 C8'
_cell_volume 183.11638347
_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 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce2 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.50000000 1.0
C C4 1 0.00000000 0.39897400 0.00000000 1.0
C C5 1 0.00000000 0.89737000 0.50000000 1.0
C C6 1 0.00000000 0.10263000 0.50000000 1.0
C C7 1 0.00000000 0.60102600 0.00000000 1.0
C C8 1 0.50000000 0.89897400 0.00000000 1.0
C C9 1 0.50000000 0.39737000 0.50000000 1.0
C C10 1 0.50000000 0.60263000 0.50000000 1.0
C C11 1 0.50000000 0.10102600 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.7222904285308438,
2.042550499489782,
2.7038101600000006
],
[
1.2328471474400775,
2.4552519130126913,
2.537868253819364e-16
],
[
3.6474391685288414,
0.4192539155252722,
2.7038101600000006
],
[
-0.20285831146715377,
3.66584708345... | [
[
4.14465339,
0,
2.5378682538193633e-16
],
[
-0.7000725329383128,
4.085100998979564,
2.5378682538193633e-16
],
[
0,
0,
5.40762032
]
] | [
20,
58,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.038565 | 0 | 0.068423 | 65 | 65 | [
"C",
"Ca",
"Ce"
] |
mp-11157 | mp-11157 | SmMgGa | # generated using pymatgen
data_SmMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40954234
_cell_length_b 7.40954234
_cell_length_c 4.50154600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000307
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgGa
_chemical_formula_sum 'Sm3 Mg3 Ga3'
_cell_volume 214.03021082
_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
Sm Sm0 1 0.00000000 0.57626300 0.00000000 1
Sm Sm1 1 0.42373700 0.42373700 0.00000000 1
Sm Sm2 1 0.57626300 0.00000000 0.00000000 1
Mg Mg3 1 0.00000000 0.24331100 0.50000000 1
Mg Mg4 1 0.75668900 0.75668900 0.50000000 1
Mg Mg5 1 0.24331100 0.00000000 0.50000000 1
Ga Ga6 1 0.33333300 0.66666700 0.50000000 1
Ga Ga7 1 0.66666700 0.33333300 0.50000000 1
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_SmMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40954234
_cell_length_b 7.40954234
_cell_length_c 4.50154600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgGa
_chemical_formula_sum 'Sm3 Mg3 Ga3'
_cell_volume 214.03021720
_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
Sm Sm0 1 0.00000000 0.57626300 0.00000000 1.0
Sm Sm1 1 0.42373700 0.42373700 0.00000000 1.0
Sm Sm2 1 0.57626300 0.00000000 0.00000000 1.0
Mg Mg3 1 0.00000000 0.24331100 0.50000000 1.0
Mg Mg4 1 0.75668900 0.75668900 0.50000000 1.0
Mg Mg5 1 0.24331100 0.00000000 0.50000000 1.0
Ga Ga6 1 0.33333333 0.66666667 0.50000000 1.0
Ga Ga7 1 0.66666667 0.33333333 0.50000000 1.0
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
4.501546,
4.111285227188147e-16,
4.26984509747542
],
[
1.4157259168419476e-15,
3.6977942102455668,
5.2746199893960535
],
[
1.0410098389534923e-15,
2.7190574881032195,
1.5698487669537646
],
[
2.250773,
1.647343717736084e-16,
1.8028231562877401
],
[
... | [
[
4.501546,
0,
2.756401950057286e-16
],
[
2.45673575579544e-15,
6.416851698348787,
-3.7047708261747614
],
[
0,
0,
7.40954234
]
] | [
62,
62,
62,
12,
12,
12,
31,
31,
31
] | [
1,
1,
1
] | -0.49614 | 0 | 0 | 189 | 189 | [
"Sm",
"Mg",
"Ga"
] |
mp-22203 | mp-22203 | SmMnO3 | # generated using pymatgen
data_SmMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42892400
_cell_length_b 5.90686400
_cell_length_c 7.60301300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMnO3
_chemical_formula_sum 'Sm4 Mn4 O12'
_cell_volume 243.81278021
_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
Sm Sm0 1 0.01741600 0.92339900 0.75000000 1
Sm Sm1 1 0.51741600 0.57660100 0.25000000 1
Sm Sm2 1 0.48258400 0.42339900 0.75000000 1
Sm Sm3 1 0.98258400 0.07660100 0.25000000 1
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1
Mn Mn7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.70835500 0.31997200 0.44821400 1
O O9 1 0.20835500 0.18002800 0.55178600 1
O O10 1 0.79164500 0.81997200 0.05178600 1
O O11 1 0.29164500 0.68002800 0.94821400 1
O O12 1 0.29164500 0.68002800 0.55178600 1
O O13 1 0.79164500 0.81997200 0.44821400 1
O O14 1 0.20835500 0.18002800 0.94821400 1
O O15 1 0.70835500 0.31997200 0.05178600 1
O O16 1 0.10564500 0.46744400 0.25000000 1
O O17 1 0.60564500 0.03255600 0.75000000 1
O O18 1 0.39435500 0.96744400 0.25000000 1
O O19 1 0.89435500 0.53255600 0.75000000 1
| # generated using pymatgen
data_SmMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42892400
_cell_length_b 5.90686400
_cell_length_c 7.60301300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMnO3
_chemical_formula_sum 'Sm4 Mn4 O12'
_cell_volume 243.81278021
_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
Sm Sm0 1 0.01741600 0.92339900 0.75000000 1.0
Sm Sm1 1 0.51741600 0.57660100 0.25000000 1.0
Sm Sm2 1 0.48258400 0.42339900 0.75000000 1.0
Sm Sm3 1 0.98258400 0.07660100 0.25000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.70835500 0.31997200 0.44821400 1.0
O O9 1 0.20835500 0.18002800 0.55178600 1.0
O O10 1 0.79164500 0.81997200 0.05178600 1.0
O O11 1 0.29164500 0.68002800 0.94821400 1.0
O O12 1 0.29164500 0.68002800 0.55178600 1.0
O O13 1 0.79164500 0.81997200 0.44821400 1.0
O O14 1 0.20835500 0.18002800 0.94821400 1.0
O O15 1 0.70835500 0.31997200 0.05178600 1.0
O O16 1 0.10564500 0.46744400 0.25000000 1.0
O O17 1 0.60564500 0.03255600 0.75000000 1.0
O O18 1 0.39435500 0.96744400 0.25000000 1.0
O O19 1 0.89435500 0.53255600 0.75000000 1.0
| [
[
0.09455014038399968,
5.454392310736,
5.7022597500000005
],
[
2.809012140384,
3.405903689264,
1.9007532500000004
],
[
2.6199118596160003,
2.500960310736,
5.7022597500000005
],
[
5.334373859616,
0.452471689264,
1.9007532500000004
],
[
2.714462,
... | [
[
5.428924,
0,
3.324257199707123e-16
],
[
-3.6169110452993654e-16,
5.906864,
3.6169110452993654e-16
],
[
0,
0,
7.603013
]
] | [
62,
62,
62,
62,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.991211 | 1.4671 | 0 | 62 | 62 | [
"Mn",
"O",
"Sm"
] |
mp-1095522 | mp-1095522 | YZnPd | # generated using pymatgen
data_YZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12520600
_cell_length_b 7.08432600
_cell_length_c 8.17085400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZnPd
_chemical_formula_sum 'Y4 Zn4 Pd4'
_cell_volume 238.78752223
_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
Y Y0 1 0.25000000 0.04652700 0.31048200 1
Y Y1 1 0.25000000 0.54652700 0.18951800 1
Y Y2 1 0.75000000 0.95347300 0.68951800 1
Y Y3 1 0.75000000 0.45347300 0.81048200 1
Zn Zn4 1 0.25000000 0.63444900 0.56468400 1
Zn Zn5 1 0.25000000 0.13444900 0.93531600 1
Zn Zn6 1 0.75000000 0.36555100 0.43531600 1
Zn Zn7 1 0.75000000 0.86555100 0.06468400 1
Pd Pd8 1 0.25000000 0.25077500 0.61980000 1
Pd Pd9 1 0.25000000 0.75077500 0.88020000 1
Pd Pd10 1 0.75000000 0.74922500 0.38020000 1
Pd Pd11 1 0.75000000 0.24922500 0.11980000 1
| # generated using pymatgen
data_YZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12520600
_cell_length_b 7.08432600
_cell_length_c 8.17085400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZnPd
_chemical_formula_sum 'Y4 Zn4 Pd4'
_cell_volume 238.78752223
_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
Y Y0 1 0.25000000 0.04652700 0.68951800 1.0
Y Y1 1 0.25000000 0.54652700 0.81048200 1.0
Y Y2 1 0.75000000 0.95347300 0.31048200 1.0
Y Y3 1 0.75000000 0.45347300 0.18951800 1.0
Zn Zn4 1 0.25000000 0.63444900 0.43531600 1.0
Zn Zn5 1 0.25000000 0.13444900 0.06468400 1.0
Zn Zn6 1 0.75000000 0.36555100 0.56468400 1.0
Zn Zn7 1 0.75000000 0.86555100 0.93531600 1.0
Pd Pd8 1 0.25000000 0.25077500 0.38020000 1.0
Pd Pd9 1 0.25000000 0.75077500 0.11980000 1.0
Pd Pd10 1 0.75000000 0.74922500 0.61980000 1.0
Pd Pd11 1 0.75000000 0.24922500 0.88020000 1.0
| [
[
1.0313015,
0.329612435802,
2.536903091628
],
[
1.0313014999999999,
3.871775435802,
1.5485239083720004
],
[
3.0939045,
6.754713564198,
5.633950908372
],
[
3.0939045000000003,
3.212550564198,
6.622330091628001
],
[
1.0313014999999999,
4.4946435... | [
[
4.125206,
0,
2.5259601618617285e-16
],
[
-4.337898580008186e-16,
7.084326,
4.337898580008186e-16
],
[
0,
0,
8.170854
]
] | [
39,
39,
39,
39,
30,
30,
30,
30,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.754098 | 0 | 0 | 62 | 62 | [
"Pd",
"Y",
"Zn"
] |
mp-1222760 | mp-1222760 | LaSiAg | # generated using pymatgen
data_LaSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22606400
_cell_length_b 4.42334820
_cell_length_c 4.42419758
_cell_angle_alpha 119.99307440
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSiAg
_chemical_formula_sum 'La1 Si1 Ag1'
_cell_volume 71.62797071
_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 0.99998600 0.00000200 1
Si Si1 1 0.50000000 0.66659600 0.33329000 1
Ag Ag2 1 0.50000000 0.33331900 0.66670900 1
| # generated using pymatgen
data_LaSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42377289
_cell_length_b 4.42377289
_cell_length_c 4.22606400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSiAg
_chemical_formula_sum 'La1 Si1 Ag1'
_cell_volume 71.62297348
_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 0.33333333 0.66666667 0.00000000 1.0
Si Si1 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag2 1 0.66666667 0.33333333 0.50000000 1.0
| [
[
-2.3457776236139203e-16,
3.8309455840608773,
-2.2111712406030852
],
[
2.113032,
2.5537287547552108,
0.0005563730501883951
],
[
2.113032,
1.2769997393499766,
2.212394704682371
]
] | [
[
4.226064,
0,
2.58771787529593e-16
],
[
-2.3458104649604297e-16,
3.83099921804993,
-2.2112110459528886
],
[
0,
0,
4.42419758
]
] | [
57,
14,
47
] | [
1,
1,
1
] | -0.494765 | 0 | 0.008916 | 187 | 187 | [
"Ag",
"La",
"Si"
] |
mp-849731 | mp-849731 | LiTiV2O6 | # generated using pymatgen
data_LiTiV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02463457
_cell_length_b 12.54719310
_cell_length_c 6.02511660
_cell_angle_alpha 102.82076524
_cell_angle_beta 89.97221962
_cell_angle_gamma 90.01686328
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiV2O6
_chemical_formula_sum 'Li2 Ti2 V4 O12'
_cell_volume 222.95655124
_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 0.49810400 0.16709100 0.83421500 1
Li Li1 1 0.99810600 0.66707100 0.83411100 1
Ti Ti2 1 0.00032400 0.34945100 0.63122700 1
Ti Ti3 1 0.50028100 0.84955200 0.63130500 1
V V4 1 0.00054500 0.98691800 0.02638100 1
V V5 1 0.49987000 0.16242500 0.33808700 1
V V6 1 0.50052300 0.48686300 0.02638100 1
V V7 1 0.99985600 0.66266400 0.33790700 1
O O8 1 0.00076900 0.49676000 0.79595700 1
O O9 1 0.50078200 0.99677400 0.79594100 1
O O10 1 0.50029400 0.33384100 0.43381400 1
O O11 1 0.00043800 0.83394200 0.43385400 1
O O12 1 0.99993000 0.14663200 0.09749000 1
O O13 1 0.49993200 0.64666600 0.09749300 1
O O14 1 0.50017200 0.34060300 0.87362300 1
O O15 1 0.00011000 0.84060400 0.87369700 1
O O16 1 0.99975400 0.18457900 0.57358800 1
O O17 1 0.49980400 0.68456300 0.57335900 1
O O18 1 0.50019400 0.99758200 0.23379800 1
O O19 1 0.00020900 0.49755400 0.23373100 1
| # generated using pymatgen
data_LiTiV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.54719310
_cell_length_b 3.02463457
_cell_length_c 6.02511660
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.82076524
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiV2O6
_chemical_formula_sum 'Li2 Ti2 V4 O12'
_cell_volume 222.95658153
_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 0.66518600 0.00000000 0.83416300 1.0
Li Li1 1 0.16518600 0.50000000 0.83416300 1.0
Ti Ti2 1 0.84760650 0.50000000 0.63126600 1.0
Ti Ti3 1 0.34760650 0.00000000 0.63126600 1.0
V V4 1 0.98499550 0.00000000 0.02638100 1.0
V V5 1 0.66064950 0.00000000 0.33799700 1.0
V V6 1 0.48499550 0.50000000 0.02638100 1.0
V V7 1 0.16064950 0.50000000 0.33799700 1.0
O O8 1 0.99487200 0.50000000 0.79594900 1.0
O O9 1 0.83199650 0.00000000 0.43383400 1.0
O O10 1 0.64475400 0.50000000 0.09749150 1.0
O O11 1 0.83870850 0.00000000 0.87366000 1.0
O O12 1 0.68267600 0.50000000 0.57347350 1.0
O O13 1 0.99567300 0.50000000 0.23376450 1.0
O O14 1 0.49487200 0.00000000 0.79594900 1.0
O O15 1 0.33199650 0.50000000 0.43383400 1.0
O O16 1 0.14475400 0.00000000 0.09749150 1.0
O O17 1 0.33870850 0.50000000 0.87366000 1.0
O O18 1 0.18267600 0.00000000 0.57347350 1.0
O O19 1 0.49567300 0.00000000 0.23376450 1.0
| [
[
1.5086912676037814,
4.900932916615659,
11.566446259638397
],
[
3.0210142734766006,
4.900321926615086,
5.293406713712327
],
[
0.002575617087991394,
3.7083979335741413,
9.006505124329031
],
[
1.514762974476399,
3.7088561760745713,
2.7321906592141993
],
... | [
[
3.0246344389968463,
0,
0.0008902097039029453
],
[
0.0025278315562490454,
5.87490385166373,
1.3369848119443368
],
[
0,
0,
12.5471931
]
] | [
3,
3,
22,
22,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.740893 | 1.3877 | 0.072045 | 8 | 8 | [
"Li",
"O",
"Ti",
"V"
] |
mp-8616 | mp-8616 | ScAg(PS3)2 | # generated using pymatgen
data_ScAg(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22209136
_cell_length_b 6.22209136
_cell_length_c 14.57894300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999322
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAg(PS3)2
_chemical_formula_sum 'Sc2 Ag2 P4 S12'
_cell_volume 488.79805253
_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 0.00000000 0.00000000 0.75000000 1
Sc Sc1 1 0.00000000 0.00000000 0.25000000 1
Ag Ag2 1 0.33333300 0.66666700 0.75000000 1
Ag Ag3 1 0.66666700 0.33333300 0.25000000 1
P P4 1 0.66666700 0.33333300 0.67369100 1
P P5 1 0.66666700 0.33333300 0.82630900 1
P P6 1 0.33333300 0.66666700 0.32630900 1
P P7 1 0.33333300 0.66666700 0.17369100 1
S S8 1 0.96581600 0.30383600 0.86527600 1
S S9 1 0.33802000 0.30383600 0.63472400 1
S S10 1 0.96581600 0.66198000 0.63472400 1
S S11 1 0.69616400 0.03418400 0.63472400 1
S S12 1 0.30383600 0.33802000 0.13472400 1
S S13 1 0.66198000 0.96581600 0.13472400 1
S S14 1 0.03418400 0.69616400 0.13472400 1
S S15 1 0.66198000 0.69616400 0.36527600 1
S S16 1 0.03418400 0.33802000 0.36527600 1
S S17 1 0.30383600 0.96581600 0.36527600 1
S S18 1 0.69616400 0.66198000 0.86527600 1
S S19 1 0.33802000 0.03418400 0.86527600 1
| # generated using pymatgen
data_ScAg(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22209136
_cell_length_b 6.22209136
_cell_length_c 14.57894300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAg(PS3)2
_chemical_formula_sum 'Sc2 Ag2 P4 S12'
_cell_volume 488.79801880
_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 0.00000000 0.00000000 0.75000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.25000000 1.0
Ag Ag2 1 0.33333333 0.66666667 0.75000000 1.0
Ag Ag3 1 0.66666667 0.33333333 0.25000000 1.0
P P4 1 0.66666667 0.33333333 0.67369100 1.0
P P5 1 0.66666667 0.33333333 0.82630900 1.0
P P6 1 0.33333333 0.66666667 0.32630900 1.0
P P7 1 0.33333333 0.66666667 0.17369100 1.0
S S8 1 0.96581600 0.30383600 0.86527600 1.0
S S9 1 0.33802000 0.30383600 0.63472400 1.0
S S10 1 0.96581600 0.66198000 0.63472400 1.0
S S11 1 0.69616400 0.03418400 0.63472400 1.0
S S12 1 0.30383600 0.33802000 0.13472400 1.0
S S13 1 0.66198000 0.96581600 0.13472400 1.0
S S14 1 0.03418400 0.69616400 0.13472400 1.0
S S15 1 0.66198000 0.69616400 0.36527600 1.0
S S16 1 0.03418400 0.33802000 0.36527600 1.0
S S17 1 0.30383600 0.96581600 0.36527600 1.0
S S18 1 0.69616400 0.66198000 0.86527600 1.0
S S19 1 0.33802000 0.03418400 0.86527600 1.0
| [
[
0,
0,
3.64473575
],
[
0,
0,
10.93420725
],
[
3.111045998818911,
1.7961629994524906,
3.6447357500000015
],
[
8.059444964130313e-16,
3.592325998904981,
10.934207250000002
],
[
8.059444964130313e-16,
3.592325998904981,
4.757240311386999
],... | [
[
6.222091997637821,
0,
1.7625752118680648e-15
],
[
-3.11104599881891,
5.388488998357471,
3.809932134013201e-16
],
[
0,
0,
14.578943
]
] | [
21,
21,
47,
47,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.956058 | 2.0349 | 0 | 163 | 163 | [
"Ag",
"P",
"S",
"Sc"
] |
mp-19381 | mp-19381 | DyCrO3 | # generated using pymatgen
data_DyCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30493100
_cell_length_b 5.61194800
_cell_length_c 7.65528000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCrO3
_chemical_formula_sum 'Dy4 Cr4 O12'
_cell_volume 227.90531727
_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
Dy Dy0 1 0.01950000 0.93189200 0.75000000 1
Dy Dy1 1 0.51950000 0.56810800 0.25000000 1
Dy Dy2 1 0.48050000 0.43189200 0.75000000 1
Dy Dy3 1 0.98050000 0.06810800 0.25000000 1
Cr Cr4 1 0.50000000 0.00000000 0.50000000 1
Cr Cr5 1 0.00000000 0.50000000 0.50000000 1
Cr Cr6 1 0.00000000 0.50000000 0.00000000 1
Cr Cr7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.69235600 0.30317600 0.44191600 1
O O9 1 0.19235600 0.19682400 0.55808400 1
O O10 1 0.80764400 0.80317600 0.05808400 1
O O11 1 0.30764400 0.69682400 0.94191600 1
O O12 1 0.30764400 0.69682400 0.55808400 1
O O13 1 0.80764400 0.80317600 0.44191600 1
O O14 1 0.19235600 0.19682400 0.94191600 1
O O15 1 0.69235600 0.30317600 0.05808400 1
O O16 1 0.11343900 0.45887300 0.25000000 1
O O17 1 0.61343900 0.04112700 0.75000000 1
O O18 1 0.38656100 0.95887300 0.25000000 1
O O19 1 0.88656100 0.54112700 0.75000000 1
| # generated using pymatgen
data_DyCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30493100
_cell_length_b 5.61194800
_cell_length_c 7.65528000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCrO3
_chemical_formula_sum 'Dy4 Cr4 O12'
_cell_volume 227.90531727
_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
Dy Dy0 1 0.01950000 0.93189200 0.75000000 1.0
Dy Dy1 1 0.51950000 0.56810800 0.25000000 1.0
Dy Dy2 1 0.48050000 0.43189200 0.75000000 1.0
Dy Dy3 1 0.98050000 0.06810800 0.25000000 1.0
Cr Cr4 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr5 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr6 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.69235600 0.30317600 0.44191600 1.0
O O9 1 0.19235600 0.19682400 0.55808400 1.0
O O10 1 0.80764400 0.80317600 0.05808400 1.0
O O11 1 0.30764400 0.69682400 0.94191600 1.0
O O12 1 0.30764400 0.69682400 0.55808400 1.0
O O13 1 0.80764400 0.80317600 0.44191600 1.0
O O14 1 0.19235600 0.19682400 0.94191600 1.0
O O15 1 0.69235600 0.30317600 0.05808400 1.0
O O16 1 0.11343900 0.45887300 0.25000000 1.0
O O17 1 0.61343900 0.04112700 0.75000000 1.0
O O18 1 0.38656100 0.95887300 0.25000000 1.0
O O19 1 0.88656100 0.54112700 0.75000000 1.0
| [
[
0.10344615449999968,
5.229729445616,
5.741460000000001
],
[
2.7559116544999998,
3.1881925543839995,
1.9138200000000005
],
[
2.5490193454999996,
2.423755445616,
5.741460000000001
],
[
5.2014848455000005,
0.382218554384,
1.9138200000000005
],
[
2.6... | [
[
5.304931,
0,
3.2483333844237835e-16
],
[
-3.4363270775906954e-16,
5.611948,
3.4363270775906954e-16
],
[
0,
0,
7.65528
]
] | [
66,
66,
66,
66,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.223058 | 2.5425 | 0 | 62 | 62 | [
"Cr",
"Dy",
"O"
] |
mp-1797 | mp-1797 | MnNi | # generated using pymatgen
data_MnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94865700
_cell_length_b 2.94865700
_cell_length_c 2.84469800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNi
_chemical_formula_sum 'Mn1 Ni1'
_cell_volume 24.73344894
_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
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_MnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94865700
_cell_length_b 2.94865700
_cell_length_c 2.84469800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNi
_chemical_formula_sum 'Mn1 Ni1'
_cell_volume 24.73344894
_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 1.0
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.422349,
1.4743285,
1.4743285000000002
]
] | [
[
2.844698,
0,
1.741875150120439e-16
],
[
-1.8055316784167185e-16,
2.948657,
1.8055316784167185e-16
],
[
0,
0,
2.948657
]
] | [
25,
28
] | [
1,
1,
1
] | -0.040179 | 0 | 0.036881 | 123 | 123 | [
"Mn",
"Ni"
] |
mp-1095577 | mp-1095577 | Tm4B3C4 | # generated using pymatgen
data_Tm4B3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45069700
_cell_length_b 3.54537231
_cell_length_c 11.77295057
_cell_angle_alpha 92.83417640
_cell_angle_beta 96.17323246
_cell_angle_gamma 90.19396137
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4B3C4
_chemical_formula_sum 'Tm4 B3 C4'
_cell_volume 143.01451037
_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
Tm Tm0 1 0.80657300 0.02396300 0.65067400 1
Tm Tm1 1 0.19342700 0.97603700 0.34932600 1
Tm Tm2 1 0.38734500 0.55496400 0.86003400 1
Tm Tm3 1 0.61265500 0.44503600 0.13996600 1
B B4 1 0.00000000 0.00000000 0.00000000 1
B B5 1 0.26752600 0.50621000 0.54051900 1
B B6 1 0.73247400 0.49379000 0.45948100 1
C C7 1 0.88880000 0.06465100 0.87876500 1
C C8 1 0.11120000 0.93534900 0.12123500 1
C C9 1 0.31350700 0.52738400 0.66870200 1
C C10 1 0.68649300 0.47261600 0.33129800 1
| # generated using pymatgen
data_Tm4B3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45069700
_cell_length_b 3.54537231
_cell_length_c 11.77295057
_cell_angle_alpha 92.83417640
_cell_angle_beta 96.17323246
_cell_angle_gamma 90.19396137
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4B3C4
_chemical_formula_sum 'Tm4 B3 C4'
_cell_volume 143.01451022
_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
Tm Tm0 1 0.80657300 0.02396300 0.65067400 1.0
Tm Tm1 1 0.19342700 0.97603700 0.34932600 1.0
Tm Tm2 1 0.38734500 0.55496400 0.86003400 1.0
Tm Tm3 1 0.61265500 0.44503600 0.13996600 1.0
B B4 1 0.00000000 0.00000000 0.00000000 1.0
B B5 1 0.26752600 0.50621000 0.54051900 1.0
B B6 1 0.73247400 0.49379000 0.45948100 1.0
C C7 1 0.88880000 0.06465100 0.87876500 1.0
C C8 1 0.11120000 0.93534900 0.12123500 1.0
C C9 1 0.31350700 0.52738400 0.66870200 1.0
C C10 1 0.68649300 0.47261600 0.33129800 1.0
| [
[
2.766356246504871,
0.0848505794705173,
7.3568567406325185
],
[
0.6332981092131436,
3.456049118835926,
3.869720643384192
],
[
1.3116373750589063,
1.9650718601709372,
9.884118760862878
],
[
2.0880169806591082,
1.5758278381355062,
1.3424586231538322
],
... | [
[
3.4306874805826664,
0,
-0.3710703388609192
],
[
-0.031033124864651384,
3.5408996983064434,
-0.17530284712237093
],
[
0,
0,
11.77295057
]
] | [
69,
69,
69,
69,
5,
5,
5,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.510898 | 0 | 0 | 2 | 2 | [
"B",
"C",
"Tm"
] |
mp-1218109 | mp-1218109 | SrPrFeCoO6 | # generated using pymatgen
data_SrPrFeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41785300
_cell_length_b 5.42157415
_cell_length_c 5.47974573
_cell_angle_alpha 119.63052418
_cell_angle_beta 119.45496100
_cell_angle_gamma 90.01367513
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPrFeCoO6
_chemical_formula_sum 'Sr1 Pr1 Fe1 Co1 O6'
_cell_volume 115.35660940
_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 0.75004700 0.74996800 0.49990900 1
Pr Pr1 1 0.24977900 0.25276800 0.49992700 1
Fe Fe2 1 0.50027000 0.00038900 0.00004900 1
Co Co3 1 0.00057100 0.50027900 0.00021200 1
O O4 1 0.27737900 0.70197700 0.99143200 1
O O5 1 0.20901800 0.22115300 0.00654900 1
O O6 1 0.70567100 0.28392000 0.97795500 1
O O7 1 0.80697700 0.79452400 0.02411000 1
O O8 1 0.24721300 0.73452800 0.49370800 1
O O9 1 0.75307700 0.26049400 0.50615000 1
| # generated using pymatgen
data_SrPrFeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41785300
_cell_length_b 5.42157415
_cell_length_c 5.47974573
_cell_angle_alpha 119.63052418
_cell_angle_beta 119.45496100
_cell_angle_gamma 90.01367513
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPrFeCoO6
_chemical_formula_sum 'Sr1 Pr1 Fe1 Co1 O6'
_cell_volume 115.35660930
_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 0.75004700 0.74996800 0.49990900 1.0
Pr Pr1 1 0.24977900 0.25276800 0.49992700 1.0
Fe Fe2 1 0.50027000 0.00038900 0.00004900 1.0
Co Co3 1 0.00057100 0.50027900 0.00021200 1.0
O O4 1 0.27737900 0.70197700 0.99143200 1.0
O O5 1 0.20901800 0.22115300 0.00654900 1.0
O O6 1 0.70567100 0.28392000 0.97795500 1.0
O O7 1 0.80697700 0.79452400 0.02411000 1.0
O O8 1 0.24721300 0.73452800 0.49370800 1.0
O O9 1 0.75307700 0.26049400 0.50615000 1.0
| [
[
2.4020113441042854,
3.3466311054442675,
-1.26913351777179
],
[
0.7953436314528052,
1.1279431272546785,
1.396486035351317
],
[
2.3594617760423406,
0.0017358600633864648,
-1.3335789728889869
],
[
-0.7553457339036036,
2.2324276006450314,
-1.3413341137213048... | [
[
4.717554924022801,
0,
-2.664170915770462
],
[
-1.5152334152847122,
4.462365201507621,
-2.680453463413735
],
[
0,
0,
5.47974573
]
] | [
38,
59,
26,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.390246 | 0 | 0 | 1 | 1 | [
"Co",
"Fe",
"O",
"Pr",
"Sr"
] |
mp-1216450 | mp-1216450 | V6GaSb | # generated using pymatgen
data_V6GaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86964700
_cell_length_b 4.86964700
_cell_length_c 4.86964700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6GaSb
_chemical_formula_sum 'V6 Ga1 Sb1'
_cell_volume 115.47618862
_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 0.74370400 0.00000000 0.50000000 1
V V1 1 0.00000000 0.50000000 0.74370400 1
V V2 1 0.50000000 0.25629600 0.00000000 1
V V3 1 0.25629600 0.00000000 0.50000000 1
V V4 1 0.00000000 0.50000000 0.25629600 1
V V5 1 0.50000000 0.74370400 0.00000000 1
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1
Sb Sb7 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_V6GaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86964700
_cell_length_b 4.86964700
_cell_length_c 4.86964700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6GaSb
_chemical_formula_sum 'V6 Ga1 Sb1'
_cell_volume 115.47618862
_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 0.74370400 0.00000000 0.50000000 1.0
V V1 1 0.00000000 0.50000000 0.74370400 1.0
V V2 1 0.50000000 0.25629600 0.00000000 1.0
V V3 1 0.25629600 0.00000000 0.50000000 1.0
V V4 1 0.00000000 0.50000000 0.25629600 1.0
V V5 1 0.50000000 0.74370400 0.00000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb7 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
3.621575952488,
0,
2.4348235
],
[
-1.4908994028818776e-16,
2.4348235,
3.621575952488
],
[
2.4348235,
1.248071047512,
2.255122509603905e-16
],
[
1.248071047512,
0,
2.4348235
],
[
-1.4908994028818776e-16,
2.4348235,
1.2480710475120003
],
... | [
[
4.869647,
0,
2.981798805763755e-16
],
[
-2.981798805763755e-16,
4.869647,
2.981798805763755e-16
],
[
0,
0,
4.869647
]
] | [
23,
23,
23,
23,
23,
23,
31,
51
] | [
1,
1,
1
] | -0.195643 | 0 | 0.023008 | 200 | 200 | [
"Ga",
"Sb",
"V"
] |
mp-1189638 | mp-1189638 | Sm7Rh3 | # generated using pymatgen
data_Sm7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26236400
_cell_length_b 10.06539181
_cell_length_c 10.06539181
_cell_angle_alpha 120.04698988
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm7Rh3
_chemical_formula_sum 'Sm14 Rh6'
_cell_volume 549.19234534
_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 0.46235700 0.33332000 0.66668000 1
Sm Sm1 1 0.96235700 0.66668000 0.33332000 1
Sm Sm2 1 0.25118000 0.12527300 0.87472700 1
Sm Sm3 1 0.25110300 0.74950600 0.87480400 1
Sm Sm4 1 0.25110300 0.12519600 0.25049400 1
Sm Sm5 1 0.75118000 0.87472700 0.12527300 1
Sm Sm6 1 0.75110300 0.25049400 0.12519600 1
Sm Sm7 1 0.75110300 0.87480400 0.74950600 1
Sm Sm8 1 0.44574500 0.54189900 0.45810100 1
Sm Sm9 1 0.44585500 0.91637900 0.45809100 1
Sm Sm10 1 0.44585500 0.54190900 0.08362100 1
Sm Sm11 1 0.94574500 0.45810100 0.54189900 1
Sm Sm12 1 0.94585500 0.08362100 0.54190900 1
Sm Sm13 1 0.94585500 0.45809100 0.91637900 1
Rh Rh14 1 0.17965900 0.81173700 0.18826300 1
Rh Rh15 1 0.18007100 0.37646300 0.18821800 1
Rh Rh16 1 0.18007100 0.81178200 0.62353700 1
Rh Rh17 1 0.67965900 0.18826300 0.81173700 1
Rh Rh18 1 0.68007100 0.62353700 0.81178200 1
Rh Rh19 1 0.68007100 0.18821800 0.37646300 1
| # generated using pymatgen
data_Sm7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06181691
_cell_length_b 10.06181691
_cell_length_c 6.26236400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm7Rh3
_chemical_formula_sum 'Sm14 Rh6'
_cell_volume 549.06247012
_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 0.66666667 0.33333333 0.53764300 1.0
Sm Sm1 1 0.33333333 0.66666667 0.03764300 1.0
Sm Sm2 1 0.25059100 0.12529550 0.74882000 1.0
Sm Sm3 1 0.87470450 0.12529550 0.74882000 1.0
Sm Sm4 1 0.87470450 0.74940900 0.74882000 1.0
Sm Sm5 1 0.74940900 0.87470450 0.24882000 1.0
Sm Sm6 1 0.12529550 0.87470450 0.24882000 1.0
Sm Sm7 1 0.12529550 0.25059100 0.24882000 1.0
Sm Sm8 1 0.08384300 0.54192150 0.55425500 1.0
Sm Sm9 1 0.45807850 0.54192150 0.55425500 1.0
Sm Sm10 1 0.45807850 0.91615700 0.55425500 1.0
Sm Sm11 1 0.91615700 0.45807850 0.05425500 1.0
Sm Sm12 1 0.54192150 0.45807850 0.05425500 1.0
Sm Sm13 1 0.54192150 0.08384300 0.05425500 1.0
Rh Rh14 1 0.62351900 0.81175950 0.82034100 1.0
Rh Rh15 1 0.18824050 0.81175950 0.82034100 1.0
Rh Rh16 1 0.18824050 0.37648100 0.82034100 1.0
Rh Rh17 1 0.37648100 0.18824050 0.32034100 1.0
Rh Rh18 1 0.81175950 0.18824050 0.32034100 1.0
Rh Rh19 1 0.81175950 0.62351900 0.32034100 1.0
| [
[
2.895447831948,
5.808503079998243,
0.0047648461332808
],
[
6.026629831948001,
2.904251539999121,
5.035078328066641
],
[
1.5729805895199995,
7.621281710486435,
3.1475650720242436
],
[
1.5724983874919995,
7.621952592592176,
-3.135196585783072
],
[
... | [
[
6.262364,
0,
3.8345920138478075e-16
],
[
-5.335023528568043e-16,
8.712754619997364,
-5.025548635800078
],
[
0,
0,
10.065391809999998
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.536845 | 0 | 0 | 186 | 186 | [
"Rh",
"Sm"
] |
mp-1187427 | mp-1187427 | Ti2FeOs | # generated using pymatgen
data_Ti2FeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29816130
_cell_length_b 4.29816130
_cell_length_c 4.29816130
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2FeOs
_chemical_formula_sum 'Ti2 Fe1 Os1'
_cell_volume 56.14784986
_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 0.75000000 0.75000000 0.75000000 1
Ti Ti1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ti2FeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07851800
_cell_length_b 6.07851800
_cell_length_c 6.07851800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2FeOs
_chemical_formula_sum 'Ti8 Fe4 Os4'
_cell_volume 224.59139986
_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 0.75000000 0.25000000 0.25000000 1.0
Ti Ti1 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti2 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti3 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti4 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti5 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe9 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe10 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.2407722917877164,
0.877358501431468,
2.1490806500000006
],
[
3.722316875363149,
2.6320755042944035,
6.44724195
],
[
2.4815445835754324,
1.7547170028629362,
4.298161300000001
],
[
0,
0,
0
]
] | [
[
3.7223168753631484,
0,
2.1490806499999997
],
[
1.240772291787717,
3.50943400572587,
2.1490806499999997
],
[
0,
0,
4.2981613
]
] | [
22,
22,
26,
76
] | [
1,
1,
1
] | -0.564719 | 0 | 0 | 225 | 225 | [
"Fe",
"Os",
"Ti"
] |
mp-1113880 | mp-1113880 | Rb2AlCuF6 | # generated using pymatgen
data_Rb2AlCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92158654
_cell_length_b 5.92158654
_cell_length_c 5.92158654
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AlCuF6
_chemical_formula_sum 'Rb2 Al1 Cu1 F6'
_cell_volume 146.82474140
_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
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.77906000 0.22094000 0.22094000 1
F F5 1 0.22094000 0.22094000 0.77906000 1
F F6 1 0.22094000 0.77906000 0.77906000 1
F F7 1 0.22094000 0.77906000 0.22094000 1
F F8 1 0.77906000 0.22094000 0.77906000 1
F F9 1 0.77906000 0.77906000 0.22094000 1
| # generated using pymatgen
data_Rb2AlCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37438800
_cell_length_b 8.37438800
_cell_length_c 8.37438800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AlCuF6
_chemical_formula_sum 'Rb8 Al4 Cu4 F24'
_cell_volume 587.29896468
_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
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Al Al8 1 0.00000000 0.00000000 0.00000000 1.0
Al Al9 1 0.00000000 0.50000000 0.50000000 1.0
Al Al10 1 0.50000000 0.00000000 0.50000000 1.0
Al Al11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.00000000 0.22094000 0.00000000 1.0
F F17 1 0.72094000 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.77906000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72094000 1.0
F F20 1 0.00000000 0.50000000 0.27906000 1.0
F F21 1 0.77906000 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72094000 0.50000000 1.0
F F23 1 0.72094000 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.27906000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22094000 1.0
F F26 1 0.00000000 0.00000000 0.77906000 1.0
F F27 1 0.77906000 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22094000 0.50000000 1.0
F F29 1 0.22094000 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.77906000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22094000 1.0
F F32 1 0.50000000 0.50000000 0.77906000 1.0
F F33 1 0.27906000 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72094000 0.00000000 1.0
F F35 1 0.22094000 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.27906000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72094000 1.0
F F38 1 0.50000000 0.00000000 0.27906000 1.0
F F39 1 0.27906000 0.50000000 0.00000000 1.0
| [
[
1.7094147914493327,
1.208738790894412,
2.960793270000002
],
[
5.128244374347997,
3.626216372683232,
8.88237981
],
[
0,
0,
0
],
[
3.4188295828986646,
2.417477581788822,
5.921586540000001
],
[
2.4647709994949625,
3.7667201697367982,
4.26910... | [
[
5.128244374347997,
0,
2.9607932700000004
],
[
1.709414791449332,
4.834955163577642,
2.96079327
],
[
0,
0,
5.921586539999999
]
] | [
37,
37,
13,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.994722 | 1.2716 | 0.076677 | 225 | 225 | [
"Al",
"Cu",
"F",
"Rb"
] |
mp-1112075 | mp-1112075 | K2YAgCl6 | # generated using pymatgen
data_K2YAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58269351
_cell_length_b 7.58269351
_cell_length_c 7.58269351
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2YAgCl6
_chemical_formula_sum 'K2 Y1 Ag1 Cl6'
_cell_volume 308.28721108
_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
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.74540000 0.25460000 0.25460000 1
Cl Cl5 1 0.25460000 0.25460000 0.74540000 1
Cl Cl6 1 0.25460000 0.74540000 0.74540000 1
Cl Cl7 1 0.25460000 0.74540000 0.25460000 1
Cl Cl8 1 0.74540000 0.25460000 0.74540000 1
Cl Cl9 1 0.74540000 0.74540000 0.25460000 1
| # generated using pymatgen
data_K2YAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.72354800
_cell_length_b 10.72354800
_cell_length_c 10.72354800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2YAgCl6
_chemical_formula_sum 'K8 Y4 Ag4 Cl24'
_cell_volume 1233.14884473
_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 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Y Y8 1 0.00000000 0.50000000 0.00000000 1.0
Y Y9 1 0.00000000 0.00000000 0.50000000 1.0
Y Y10 1 0.50000000 0.50000000 0.50000000 1.0
Y Y11 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25460000 0.00000000 1.0
Cl Cl17 1 0.75460000 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74540000 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75460000 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24540000 1.0
Cl Cl21 1 0.74540000 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75460000 0.50000000 1.0
Cl Cl23 1 0.75460000 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24540000 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25460000 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74540000 1.0
Cl Cl27 1 0.74540000 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25460000 0.50000000 1.0
Cl Cl29 1 0.25460000 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74540000 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25460000 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74540000 1.0
Cl Cl33 1 0.24540000 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75460000 0.00000000 1.0
Cl Cl35 1 0.25460000 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24540000 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75460000 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24540000 1.0
Cl Cl39 1 0.24540000 0.50000000 0.00000000 1.0
| [
[
2.1889350695904644,
1.5478108312844643,
3.791346755
],
[
6.566805208771393,
4.643432493853393,
11.374040265000001
],
[
4.377870139180929,
3.0956216625689286,
7.58269351
],
[
0,
0,
0
],
[
3.3035408070259287,
4.614952774557759,
5.7219005226... | [
[
6.566805208771393,
0,
3.791346755000001
],
[
2.1889350695904644,
6.191243325137857,
3.7913467550000006
],
[
0,
0,
7.5826935099999995
]
] | [
19,
19,
39,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.140689 | 3.7114 | 0.036452 | 225 | 225 | [
"Ag",
"Cl",
"K",
"Y"
] |
mp-1205760 | mp-1205760 | Sr2LuNbO6 | # generated using pymatgen
data_Sr2LuNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89116681
_cell_length_b 5.89116681
_cell_length_c 5.89116681
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LuNbO6
_chemical_formula_sum 'Sr2 Lu1 Nb1 O6'
_cell_volume 144.57358895
_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 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Lu Lu2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75905900 0.24094100 0.24094100 1
O O5 1 0.24094100 0.75905900 0.75905900 1
O O6 1 0.24094100 0.75905900 0.24094100 1
O O7 1 0.75905900 0.24094100 0.75905900 1
O O8 1 0.24094100 0.24094100 0.75905900 1
O O9 1 0.75905900 0.75905900 0.24094100 1
| # generated using pymatgen
data_Sr2LuNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33136800
_cell_length_b 8.33136800
_cell_length_c 8.33136800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LuNbO6
_chemical_formula_sum 'Sr8 Lu4 Nb4 O24'
_cell_volume 578.29435600
_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
Sr Sr0 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Lu Lu8 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu9 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu10 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu11 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.24094100 0.00000000 1.0
O O17 1 0.00000000 0.75905900 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.74094100 1.0
O O19 1 0.00000000 0.50000000 0.25905900 1.0
O O20 1 0.74094100 0.50000000 0.00000000 1.0
O O21 1 0.75905900 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.74094100 0.50000000 1.0
O O23 1 0.00000000 0.25905900 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.24094100 1.0
O O25 1 0.00000000 0.00000000 0.75905900 1.0
O O26 1 0.74094100 0.00000000 0.50000000 1.0
O O27 1 0.75905900 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.24094100 0.50000000 1.0
O O29 1 0.50000000 0.75905900 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.24094100 1.0
O O31 1 0.50000000 0.50000000 0.75905900 1.0
O O32 1 0.24094100 0.50000000 0.50000000 1.0
O O33 1 0.25905900 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.74094100 0.00000000 1.0
O O35 1 0.50000000 0.25905900 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.74094100 1.0
O O37 1 0.50000000 0.00000000 0.25905900 1.0
O O38 1 0.24094100 0.00000000 0.00000000 1.0
O O39 1 0.25905900 0.50000000 0.00000000 1.0
| [
[
5.101900115391732,
3.607588168529924,
8.836750215
],
[
1.7006333717972446,
1.2025293895099751,
2.945583405000001
],
[
3.401266743594488,
2.40505877901995,
5.89116681
],
[
0,
0,
0
],
[
2.5201379822656436,
3.6511630234882078,
4.365007027368... | [
[
5.101900115391733,
0,
2.9455834050000007
],
[
1.7006333717972446,
4.810117558039899,
2.9455834050000003
],
[
0,
0,
5.89116681
]
] | [
38,
38,
71,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.476783 | 2.8966 | 0.047663 | 225 | 225 | [
"Lu",
"Nb",
"O",
"Sr"
] |
mp-753581 | mp-753581 | LaUO4 | # generated using pymatgen
data_LaUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84745800
_cell_length_b 3.84745800
_cell_length_c 5.63290400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaUO4
_chemical_formula_sum 'La1 U1 O4'
_cell_volume 83.38350086
_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 0.50000000 0.50000000 0.50000000 1
U U1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.00000000 0.50000000 0.22552600 1
O O3 1 0.50000000 0.00000000 0.22552600 1
O O4 1 0.00000000 0.50000000 0.77447400 1
O O5 1 0.50000000 0.00000000 0.77447400 1
| # generated using pymatgen
data_LaUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84745800
_cell_length_b 3.84745800
_cell_length_c 5.63290400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaUO4
_chemical_formula_sum 'La1 U1 O4'
_cell_volume 83.38350086
_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 0.50000000 0.50000000 0.50000000 1.0
U U1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.22552600 1.0
O O3 1 0.50000000 0.00000000 0.22552600 1.0
O O4 1 0.00000000 0.50000000 0.77447400 1.0
O O5 1 0.50000000 0.00000000 0.77447400 1.0
| [
[
1.9237289999999998,
1.923729,
2.8164520000000004
],
[
0,
0,
0
],
[
-1.1779442811384694e-16,
1.923729,
1.2703663075040001
],
[
1.923729,
0,
1.2703663075040001
],
[
-1.1779442811384694e-16,
1.923729,
4.362537692496
],
[
1.923729,
... | [
[
3.847458,
0,
2.355888562276939e-16
],
[
-2.355888562276939e-16,
3.847458,
2.355888562276939e-16
],
[
0,
0,
5.632904
]
] | [
57,
92,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.86775 | 0 | 0.049968 | 123 | 123 | [
"La",
"U",
"O"
] |
mp-1030709 | mp-1030709 | TeMoSe | # generated using pymatgen
data_TeMoSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44071200
_cell_length_b 3.44071200
_cell_length_c 39.07471600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000001
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMoSe
_chemical_formula_sum 'Te4 Mo4 Se4'
_cell_volume 400.61121795
_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
Te Te0 1 0.33333300 0.66666700 0.95352700 1
Te Te1 1 0.66666700 0.33333300 0.04647300 1
Te Te2 1 0.66666700 0.33333300 0.14143100 1
Te Te3 1 0.33333300 0.66666700 0.85856900 1
Mo Mo4 1 0.33333300 0.66666700 0.71818200 1
Mo Mo5 1 0.33333300 0.66666700 0.09396300 1
Mo Mo6 1 0.66666700 0.33333300 0.90603700 1
Mo Mo7 1 0.66666700 0.33333300 0.28181800 1
Se Se8 1 0.33333300 0.66666700 0.32368700 1
Se Se9 1 0.66666700 0.33333300 0.67631300 1
Se Se10 1 0.66666700 0.33333300 0.76009000 1
Se Se11 1 0.33333300 0.66666700 0.23991000 1
| # generated using pymatgen
data_TeMoSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44071200
_cell_length_b 3.44071200
_cell_length_c 39.07471600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMoSe
_chemical_formula_sum 'Te4 Mo4 Se4'
_cell_volume 400.61121783
_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
Te Te0 1 0.33333333 0.66666667 0.95352700 1.0
Te Te1 1 0.66666667 0.33333333 0.04647300 1.0
Te Te2 1 0.66666667 0.33333333 0.14143100 1.0
Te Te3 1 0.33333333 0.66666667 0.85856900 1.0
Mo Mo4 1 0.33333333 0.66666667 0.71818200 1.0
Mo Mo5 1 0.33333333 0.66666667 0.09396300 1.0
Mo Mo6 1 0.66666667 0.33333333 0.90603700 1.0
Mo Mo7 1 0.66666667 0.33333333 0.28181800 1.0
Se Se8 1 0.33333333 0.66666667 0.32368700 1.0
Se Se9 1 0.66666667 0.33333333 0.67631300 1.0
Se Se10 1 0.66666667 0.33333333 0.76009000 1.0
Se Se11 1 0.33333333 0.66666667 0.23991000 1.0
| [
[
1.7203559997399693,
0.9932479997520308,
1.8159192766680003
],
[
9.471268216080842e-17,
1.9864959995040619,
37.258796723332004
],
[
9.471268216080842e-17,
1.9864959995040619,
33.548339841404
],
[
1.7203559997399693,
0.9932479997520308,
5.526376158596005
... | [
[
3.4407119994799378,
0,
9.746743834328871e-16
],
[
-1.7203559997399689,
2.9797439992560926,
2.106828468793944e-16
],
[
0,
0,
39.074716
]
] | [
52,
52,
52,
52,
42,
42,
42,
42,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.743487 | 0.7464 | 0.02873 | 164 | 164 | [
"Mo",
"Se",
"Te"
] |
mp-755304 | mp-755304 | Mn6O5F7 | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72129652
_cell_length_b 5.72129652
_cell_length_c 7.17494320
_cell_angle_alpha 74.32460710
_cell_angle_beta 74.32460710
_cell_angle_gamma 75.45102819
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn6 O5 F7'
_cell_volume 213.65332323
_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 0.33222300 0.66777700 0.00000000 1
Mn Mn1 1 0.00412300 0.33060900 0.84535900 1
Mn Mn2 1 0.31258200 0.68741800 0.50000000 1
Mn Mn3 1 0.99364600 0.30434600 0.33032700 1
Mn Mn4 1 0.69565400 0.00635400 0.66967300 1
Mn Mn5 1 0.66939100 0.99587700 0.15464100 1
O O6 1 0.22048300 0.56708200 0.80126300 1
O O7 1 0.89540100 0.21788200 0.13194100 1
O O8 1 0.78211800 0.10459900 0.86805900 1
O O9 1 0.43291800 0.77951700 0.19873700 1
O O10 1 0.01986300 0.98013700 0.50000000 1
F F11 1 0.33366400 0.02554200 0.81903400 1
F F12 1 0.61465400 0.38534600 0.50000000 1
F F13 1 0.57967600 0.91557600 0.46074600 1
F F14 1 0.08442400 0.42032400 0.53925400 1
F F15 1 0.69124700 0.63652500 0.83084400 1
F F16 1 0.36347500 0.30875300 0.16915600 1
F F17 1 0.97445800 0.66633600 0.18096600 1
| # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05053199
_cell_length_b 7.00148599
_cell_length_c 7.17494320
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.97423521
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn12 O10 F14'
_cell_volume 427.30664591
_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
Mn Mn0 1 0.00000000 0.66777700 0.00000000 1.0
Mn Mn1 1 0.33263400 0.66324300 0.84535900 1.0
Mn Mn2 1 0.00000000 0.68741800 0.50000000 1.0
Mn Mn3 1 0.85100400 0.15535000 0.33032700 1.0
Mn Mn4 1 0.14899600 0.15535000 0.66967300 1.0
Mn Mn5 1 0.66736600 0.66324300 0.15464100 1.0
Mn Mn6 1 0.50000000 0.16777700 0.00000000 1.0
Mn Mn7 1 0.83263400 0.16324300 0.84535900 1.0
Mn Mn8 1 0.50000000 0.18741800 0.50000000 1.0
Mn Mn9 1 0.35100400 0.65535000 0.33032700 1.0
Mn Mn10 1 0.64899600 0.65535000 0.66967300 1.0
Mn Mn11 1 0.16736600 0.16324300 0.15464100 1.0
O O12 1 0.10621750 0.67329950 0.80126300 1.0
O O13 1 0.94335850 0.16124050 0.13194100 1.0
O O14 1 0.05664150 0.16124050 0.86805900 1.0
O O15 1 0.89378250 0.67329950 0.19873700 1.0
O O16 1 0.00000000 0.98013700 0.50000000 1.0
O O17 1 0.60621750 0.17329950 0.80126300 1.0
O O18 1 0.44335850 0.66124050 0.13194100 1.0
O O19 1 0.55664150 0.66124050 0.86805900 1.0
O O20 1 0.39378250 0.17329950 0.19873700 1.0
O O21 1 0.50000000 0.48013700 0.50000000 1.0
F F22 1 0.32039700 0.34593900 0.81903400 1.0
F F23 1 0.00000000 0.38534600 0.50000000 1.0
F F24 1 0.75237400 0.66795000 0.46074600 1.0
F F25 1 0.24762600 0.66795000 0.53925400 1.0
F F26 1 0.83611400 0.47263900 0.83084400 1.0
F F27 1 0.16388600 0.47263900 0.16915600 1.0
F F28 1 0.67960300 0.34593900 0.18096600 1.0
F F29 1 0.82039700 0.84593900 0.81903400 1.0
F F30 1 0.50000000 0.88534600 0.50000000 1.0
F F31 1 0.25237400 0.16795000 0.46074600 1.0
F F32 1 0.74762600 0.16795000 0.53925400 1.0
F F33 1 0.33611400 0.97263900 0.83084400 1.0
F F34 1 0.66388600 0.97263900 0.16915600 1.0
F F35 1 0.17960300 0.84593900 0.18096600 1.0
| [
[
2.537200326994417,
3.609844972769835,
1.5458197659311044
],
[
4.741937047976188,
5.383476193320681,
3.6837445813637584
],
[
2.449806660733377,
3.716019586615733,
5.133291365931104
],
[
3.838745164580935,
0.034348225465956186,
5.890043579815365
],
[
... | [
[
5.508509337472417,
0,
1.5458197659311048
],
[
1.0589565519197546,
5.405764158948024,
1.5458197659311037
],
[
0,
0,
7.1749432
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.437727 | 0 | 0.046225 | 5 | 5 | [
"F",
"Mn",
"O"
] |
mp-755717 | mp-755717 | SmHoO3 | # generated using pymatgen
data_SmHoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76511600
_cell_length_b 6.02410500
_cell_length_c 8.44694400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHoO3
_chemical_formula_sum 'Sm4 Ho4 O12'
_cell_volume 293.35952797
_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
Sm Sm0 1 0.98502500 0.05219200 0.25000000 1
Sm Sm1 1 0.48502500 0.44780800 0.75000000 1
Sm Sm2 1 0.51497500 0.55219200 0.25000000 1
Sm Sm3 1 0.01497500 0.94780800 0.75000000 1
Ho Ho4 1 0.50000000 0.00000000 0.00000000 1
Ho Ho5 1 0.50000000 0.00000000 0.50000000 1
Ho Ho6 1 0.00000000 0.50000000 0.00000000 1
Ho Ho7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.63942900 0.07154900 0.75000000 1
O O9 1 0.18341500 0.18665400 0.57298200 1
O O10 1 0.18341500 0.18665400 0.92701800 1
O O11 1 0.68341500 0.31334600 0.42701800 1
O O12 1 0.68341500 0.31334600 0.07298200 1
O O13 1 0.13942900 0.42845100 0.25000000 1
O O14 1 0.86057100 0.57154900 0.75000000 1
O O15 1 0.31658500 0.68665400 0.57298200 1
O O16 1 0.31658500 0.68665400 0.92701800 1
O O17 1 0.81658500 0.81334600 0.07298200 1
O O18 1 0.81658500 0.81334600 0.42701800 1
O O19 1 0.36057100 0.92845100 0.25000000 1
| # generated using pymatgen
data_SmHoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76511600
_cell_length_b 6.02410500
_cell_length_c 8.44694400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHoO3
_chemical_formula_sum 'Sm4 Ho4 O12'
_cell_volume 293.35952797
_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
Sm Sm0 1 0.98502500 0.05219200 0.25000000 1.0
Sm Sm1 1 0.48502500 0.44780800 0.75000000 1.0
Sm Sm2 1 0.51497500 0.55219200 0.25000000 1.0
Sm Sm3 1 0.01497500 0.94780800 0.75000000 1.0
Ho Ho4 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho5 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.63942900 0.07154900 0.75000000 1.0
O O9 1 0.18341500 0.18665400 0.57298200 1.0
O O10 1 0.18341500 0.18665400 0.92701800 1.0
O O11 1 0.68341500 0.31334600 0.42701800 1.0
O O12 1 0.68341500 0.31334600 0.07298200 1.0
O O13 1 0.13942900 0.42845100 0.25000000 1.0
O O14 1 0.86057100 0.57154900 0.75000000 1.0
O O15 1 0.31658500 0.68665400 0.57298200 1.0
O O16 1 0.31658500 0.68665400 0.92701800 1.0
O O17 1 0.81658500 0.81334600 0.07298200 1.0
O O18 1 0.81658500 0.81334600 0.42701800 1.0
O O19 1 0.36057100 0.92845100 0.25000000 1.0
| [
[
5.6787833879,
0.31441008816,
2.1117360000000005
],
[
2.7962253879,
2.6976424118399995,
6.335208000000001
],
[
2.9688906120999996,
3.32646258816,
2.1117360000000005
],
[
0.08633261209999965,
5.70969491184,
6.335208000000001
],
[
2.882558,
0,
... | [
[
5.765116,
0,
3.530115428056596e-16
],
[
-3.688700452988783e-16,
6.024105,
3.688700452988783e-16
],
[
0,
0,
8.446944
]
] | [
62,
62,
62,
62,
67,
67,
67,
67,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.880877 | 4.6877 | 0.066933 | 62 | 62 | [
"Ho",
"O",
"Sm"
] |
mp-862895 | mp-862895 | Er2ZnRu | # generated using pymatgen
data_Er2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87462020
_cell_length_b 4.87462020
_cell_length_c 4.87462020
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2ZnRu
_chemical_formula_sum 'Er2 Zn1 Ru1'
_cell_volume 81.90442278
_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
Er Er0 1 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Er2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89375400
_cell_length_b 6.89375400
_cell_length_c 6.89375400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2ZnRu
_chemical_formula_sum 'Er8 Zn4 Ru4'
_cell_volume 327.61769089
_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 0.75000000 0.25000000 0.75000000 1.0
Er Er1 1 0.75000000 0.25000000 0.25000000 1.0
Er Er2 1 0.75000000 0.75000000 0.25000000 1.0
Er Er3 1 0.75000000 0.75000000 0.75000000 1.0
Er Er4 1 0.25000000 0.25000000 0.25000000 1.0
Er Er5 1 0.25000000 0.25000000 0.75000000 1.0
Er Er6 1 0.25000000 0.75000000 0.75000000 1.0
Er Er7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.221544927000781,
2.9850830449659203,
7.3119303
],
[
1.407181642333595,
0.9950276816553056,
2.4373101
],
[
0,
0,
0
],
[
2.8143632846671878,
1.9900553633106126,
4.8746202
]
] | [
[
4.221544927000781,
0,
2.4373101000000004
],
[
1.4071816423335937,
3.980110726621228,
2.4373101000000004
],
[
0,
0,
4.8746202
]
] | [
68,
68,
30,
44
] | [
1,
1,
1
] | -0.402023 | 0 | 0 | 225 | 225 | [
"Er",
"Zn",
"Ru"
] |
mp-12977 | mp-12977 | Dy2CdPd2 | # generated using pymatgen
data_Dy2CdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70890400
_cell_length_b 7.70890400
_cell_length_c 3.75454800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CdPd2
_chemical_formula_sum 'Dy4 Cd2 Pd4'
_cell_volume 223.12227821
_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 0.32829600 0.82829600 0.50000000 1
Dy Dy1 1 0.82829600 0.67170400 0.50000000 1
Dy Dy2 1 0.17170400 0.32829600 0.50000000 1
Dy Dy3 1 0.67170400 0.17170400 0.50000000 1
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1
Pd Pd6 1 0.37077000 0.12923000 0.00000000 1
Pd Pd7 1 0.87077000 0.37077000 0.00000000 1
Pd Pd8 1 0.12923000 0.62923000 0.00000000 1
Pd Pd9 1 0.62923000 0.87077000 0.00000000 1
| # generated using pymatgen
data_Dy2CdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70890400
_cell_length_b 7.70890400
_cell_length_c 3.75454800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CdPd2
_chemical_formula_sum 'Dy4 Cd2 Pd4'
_cell_volume 223.12227821
_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 0.82829600 0.32829600 0.50000000 1.0
Dy Dy1 1 0.67170400 0.82829600 0.50000000 1.0
Dy Dy2 1 0.32829600 0.17170400 0.50000000 1.0
Dy Dy3 1 0.17170400 0.67170400 0.50000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd6 1 0.12923000 0.37077000 0.00000000 1.0
Pd Pd7 1 0.37077000 0.87077000 0.00000000 1.0
Pd Pd8 1 0.62923000 0.12923000 0.00000000 1.0
Pd Pd9 1 0.87077000 0.62923000 0.00000000 1.0
| [
[
1.8772739999999999,
2.530802347584,
6.3852543475840005
],
[
1.8772739999999997,
6.3852543475840005,
5.178101652416001
],
[
1.877274,
1.323649652416,
2.5308023475840002
],
[
1.8772740000000003,
5.178101652416001,
1.3236496524160004
],
[
0,
0,
... | [
[
3.754548,
0,
2.2989975952225483e-16
],
[
-4.720342304267115e-16,
7.708904,
4.720342304267115e-16
],
[
0,
0,
7.708904
]
] | [
66,
66,
66,
66,
48,
48,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.807958 | 0 | 0 | 127 | 127 | [
"Cd",
"Dy",
"Pd"
] |
mp-865228 | mp-865228 | LiScPt2 | # generated using pymatgen
data_LiScPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47682031
_cell_length_b 4.47682031
_cell_length_c 4.47682031
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiScPt2
_chemical_formula_sum 'Li1 Sc1 Pt2'
_cell_volume 63.44450184
_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
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_LiScPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33118000
_cell_length_b 6.33118000
_cell_length_c 6.33118000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiScPt2
_chemical_formula_sum 'Li4 Sc4 Pt8'
_cell_volume 253.77800719
_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 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.5846934110920836,
1.8276542382714012,
4.476820310000001
],
[
0,
0,
0
],
[
3.8770401166381254,
2.7414813574071015,
6.715230465
],
[
1.292346705546042,
0.913827119135701,
2.2384101550000004
]
] | [
[
3.8770401166381254,
0,
2.2384101550000004
],
[
1.292346705546042,
3.6553084765428023,
2.2384101550000004
],
[
0,
0,
4.47682031
]
] | [
3,
21,
78,
78
] | [
1,
1,
1
] | -0.962417 | 0 | 0 | 225 | 225 | [
"Li",
"Sc",
"Pt"
] |
mp-1080060 | mp-1080060 | LaAlO3 | # generated using pymatgen
data_LaAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39873490
_cell_length_b 5.39873490
_cell_length_c 5.39873490
_cell_angle_alpha 119.94667171
_cell_angle_beta 119.78173404
_cell_angle_gamma 90.23542800
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlO3
_chemical_formula_sum 'La2 Al2 O6'
_cell_volume 111.49269830
_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 0.75098000 0.75000000 0.00098000 1
La La1 1 0.24902000 0.25000000 0.99902000 1
Al Al2 1 0.50000000 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.50000000 0.50000000 1
O O4 1 0.77057700 0.77057700 0.50000000 1
O O5 1 0.77057700 0.27057700 0.00000000 1
O O6 1 0.22942300 0.22942300 0.50000000 1
O O7 1 0.22942300 0.72942300 0.00000000 1
O O8 1 0.29013400 0.75000000 0.54013400 1
O O9 1 0.70986600 0.25000000 0.45986600 1
| # generated using pymatgen
data_LaAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40308600
_cell_length_b 5.41653600
_cell_length_c 7.61926200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlO3
_chemical_formula_sum 'La4 Al4 O12'
_cell_volume 222.98539685
_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 0.00000000 0.00098000 0.25000000 1.0
La La1 1 0.50000000 0.49902000 0.25000000 1.0
La La2 1 0.50000000 0.50098000 0.75000000 1.0
La La3 1 0.00000000 0.99902000 0.75000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.50000000 0.00000000 0.00000000 1.0
Al Al6 1 0.50000000 0.00000000 0.50000000 1.0
Al Al7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.25000000 0.25000000 0.47942300 1.0
O O9 1 0.75000000 0.25000000 0.47942300 1.0
O O10 1 0.25000000 0.25000000 0.02057700 1.0
O O11 1 0.25000000 0.75000000 0.52057700 1.0
O O12 1 0.00000000 0.54013400 0.25000000 1.0
O O13 1 0.50000000 0.95986600 0.25000000 1.0
O O14 1 0.75000000 0.75000000 0.97942300 1.0
O O15 1 0.25000000 0.75000000 0.97942300 1.0
O O16 1 0.75000000 0.75000000 0.52057700 1.0
O O17 1 0.75000000 0.25000000 0.02057700 1.0
O O18 1 0.50000000 0.04013400 0.75000000 1.0
O O19 1 0.00000000 0.45986600 0.75000000 1.0
| [
[
2.345795011831811,
3.3066793090654683,
1.3400619558438698
],
[
-0.7753335910199889,
1.107994944045888,
1.3414750446719625
],
[
0.7852307104059109,
2.207337126555678,
-1.3585989497420838
],
[
2.33897599683068,
1.9612869138535639e-16,
1.351860153031001
]... | [
[
4.67795199366136,
0,
-2.695014593937998
],
[
-3.107490572849538,
4.414674253111356,
-0.02218330554616983
],
[
0,
0,
5.3987349
]
] | [
57,
57,
13,
13,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.721568 | 3.8493 | 0.000626 | 74 | 74 | [
"Al",
"La",
"O"
] |
mp-973850 | mp-973850 | HoGa3 | # generated using pymatgen
data_HoGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40193714
_cell_length_b 12.40193714
_cell_length_c 12.40193648
_cell_angle_alpha 28.42414324
_cell_angle_beta 28.42414324
_cell_angle_gamma 28.42414485
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGa3
_chemical_formula_sum 'Ho5 Ga15'
_cell_volume 381.95340818
_cell_formula_units_Z 5
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
Ho Ho0 1 0.13066600 0.13066600 0.13066600 1
Ho Ho1 1 0.86933400 0.86933400 0.86933400 1
Ho Ho2 1 0.40001600 0.40001600 0.40001600 1
Ho Ho3 1 0.59998400 0.59998400 0.59998400 1
Ho Ho4 1 0.00000000 0.00000000 0.00000000 1
Ga Ga5 1 0.43671800 0.88078400 0.88078400 1
Ga Ga6 1 0.88078400 0.88078400 0.43671800 1
Ga Ga7 1 0.88078400 0.43671800 0.88078400 1
Ga Ga8 1 0.11921600 0.56328200 0.11921600 1
Ga Ga9 1 0.11921600 0.11921600 0.56328200 1
Ga Ga10 1 0.56328200 0.11921600 0.11921600 1
Ga Ga11 1 0.13235600 0.63503500 0.63503500 1
Ga Ga12 1 0.63503500 0.63503500 0.13235600 1
Ga Ga13 1 0.63503500 0.13235600 0.63503500 1
Ga Ga14 1 0.36496500 0.86764400 0.36496500 1
Ga Ga15 1 0.36496500 0.36496500 0.86764400 1
Ga Ga16 1 0.86764400 0.36496500 0.36496500 1
Ga Ga17 1 0.50000000 0.50000000 0.00000000 1
Ga Ga18 1 0.50000000 0.00000000 0.50000000 1
Ga Ga19 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_HoGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08963975
_cell_length_b 6.08963975
_cell_length_c 35.67942293
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGa3
_chemical_formula_sum 'Ho15 Ga45'
_cell_volume 1145.86025670
_cell_formula_units_Z 15
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
Ho Ho0 1 0.00000000 0.00000000 0.13066600 1.0
Ho Ho1 1 0.66666667 0.33333333 0.20266733 1.0
Ho Ho2 1 0.33333333 0.66666667 0.06668267 1.0
Ho Ho3 1 0.33333333 0.66666667 0.26665067 1.0
Ho Ho4 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho5 1 0.66666667 0.33333333 0.46399933 1.0
Ho Ho6 1 0.33333333 0.66666667 0.53600067 1.0
Ho Ho7 1 0.00000000 0.00000000 0.40001600 1.0
Ho Ho8 1 0.00000000 0.00000000 0.59998400 1.0
Ho Ho9 1 0.66666667 0.33333333 0.33333333 1.0
Ho Ho10 1 0.33333333 0.66666667 0.79733267 1.0
Ho Ho11 1 0.00000000 0.00000000 0.86933400 1.0
Ho Ho12 1 0.66666667 0.33333333 0.73334933 1.0
Ho Ho13 1 0.66666667 0.33333333 0.93331733 1.0
Ho Ho14 1 0.33333333 0.66666667 0.66666667 1.0
Ga Ga15 1 0.37062267 0.18531133 0.06609533 1.0
Ga Ga16 1 0.81468867 0.62937733 0.06609533 1.0
Ga Ga17 1 0.81468867 0.18531133 0.06609533 1.0
Ga Ga18 1 0.85197800 0.14802200 0.26723800 1.0
Ga Ga19 1 0.85197800 0.70395600 0.26723800 1.0
Ga Ga20 1 0.29604400 0.14802200 0.26723800 1.0
Ga Ga21 1 0.99821400 0.49910700 0.13414200 1.0
Ga Ga22 1 0.50089300 0.00178600 0.13414200 1.0
Ga Ga23 1 0.50089300 0.49910700 0.13414200 1.0
Ga Ga24 1 0.16577367 0.83422633 0.19919133 1.0
Ga Ga25 1 0.16577367 0.33154733 0.19919133 1.0
Ga Ga26 1 0.66845267 0.83422633 0.19919133 1.0
Ga Ga27 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga28 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga29 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga30 1 0.03728933 0.51864467 0.39942867 1.0
Ga Ga31 1 0.48135533 0.96271067 0.39942867 1.0
Ga Ga32 1 0.48135533 0.51864467 0.39942867 1.0
Ga Ga33 1 0.51864467 0.48135533 0.60057133 1.0
Ga Ga34 1 0.51864467 0.03728933 0.60057133 1.0
Ga Ga35 1 0.96271067 0.48135533 0.60057133 1.0
Ga Ga36 1 0.66488067 0.83244033 0.46747533 1.0
Ga Ga37 1 0.16755967 0.33511933 0.46747533 1.0
Ga Ga38 1 0.16755967 0.83244033 0.46747533 1.0
Ga Ga39 1 0.83244033 0.16755967 0.53252467 1.0
Ga Ga40 1 0.83244033 0.66488067 0.53252467 1.0
Ga Ga41 1 0.33511933 0.16755967 0.53252467 1.0
Ga Ga42 1 0.16666667 0.33333333 0.33333333 1.0
Ga Ga43 1 0.16666667 0.83333333 0.33333333 1.0
Ga Ga44 1 0.66666667 0.83333333 0.33333333 1.0
Ga Ga45 1 0.70395600 0.85197800 0.73276200 1.0
Ga Ga46 1 0.14802200 0.29604400 0.73276200 1.0
Ga Ga47 1 0.14802200 0.85197800 0.73276200 1.0
Ga Ga48 1 0.18531133 0.81468867 0.93390467 1.0
Ga Ga49 1 0.18531133 0.37062267 0.93390467 1.0
Ga Ga50 1 0.62937733 0.81468867 0.93390467 1.0
Ga Ga51 1 0.33154733 0.16577367 0.80080867 1.0
Ga Ga52 1 0.83422633 0.66845267 0.80080867 1.0
Ga Ga53 1 0.83422633 0.16577367 0.80080867 1.0
Ga Ga54 1 0.49910700 0.50089300 0.86585800 1.0
Ga Ga55 1 0.49910700 0.99821400 0.86585800 1.0
Ga Ga56 1 0.00178600 0.50089300 0.86585800 1.0
Ga Ga57 1 0.83333333 0.66666667 0.66666667 1.0
Ga Ga58 1 0.83333333 0.16666667 0.66666667 1.0
Ga Ga59 1 0.33333333 0.16666667 0.66666667 1.0
| [
[
1.1322944125369188,
0.681697529694483,
7.93111357173389
],
[
7.533268262810293,
4.53540201949569,
7.460976337780523
],
[
3.4663637191416905,
2.0869232932688555,
11.1170631053096
],
[
5.199198956205521,
3.1301762559213158,
4.275026804204819
],
[
0... | [
[
5.903257989097151,
0,
1.495076714757209
],
[
2.7623046862500615,
5.217099549190172,
1.495076714757209
],
[
0,
0,
12.40193648
]
] | [
67,
67,
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.520147 | 0 | 0.012379 | 166 | 166 | [
"Ga",
"Ho"
] |
mp-1217306 | mp-1217306 | Th2Si3Ni | # generated using pymatgen
data_Th2Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09466036
_cell_length_b 4.09466036
_cell_length_c 8.16196500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000588
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Si3Ni
_chemical_formula_sum 'Th2 Si3 Ni1'
_cell_volume 118.51166596
_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
Th Th0 1 0.66666700 0.33333300 0.74459100 1
Th Th1 1 0.66666700 0.33333300 0.25540900 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Si Si3 1 0.33333300 0.66666700 0.50000000 1
Si Si4 1 0.33333300 0.66666700 0.00000000 1
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Th2Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09466036
_cell_length_b 4.09466036
_cell_length_c 8.16196500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Si3Ni
_chemical_formula_sum 'Th2 Si3 Ni1'
_cell_volume 118.51167275
_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
Th Th0 1 0.66666667 0.33333333 0.74459100 1.0
Th Th1 1 0.66666667 0.33333333 0.25540900 1.0
Si Si2 1 0.00000000 0.00000000 0.00000000 1.0
Si Si3 1 0.33333333 0.66666667 0.50000000 1.0
Si Si4 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
-4.528470187801845e-16,
2.3640533311220864,
2.0846393186850007
],
[
-4.528470187801845e-16,
2.3640533311220864,
6.077325681315001
],
[
0,
0,
0
],
[
2.047329998041134,
1.182026665561043,
4.080982500000001
],
[
2.047329998041134,
1.182026665561... | [
[
4.094659996082268,
0,
1.1599227740223608e-15
],
[
-2.0473299980411346,
3.5460799966831287,
2.5072563517347745e-16
],
[
0,
0,
8.161965
]
] | [
90,
90,
14,
14,
14,
28
] | [
1,
1,
1
] | -0.762184 | 0 | 0.004922 | 187 | 187 | [
"Ni",
"Si",
"Th"
] |
mp-1189317 | mp-1189317 | Mg2CrB2Ir5 | # generated using pymatgen
data_Mg2CrB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51560800
_cell_length_b 9.51560800
_cell_length_c 2.90846900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CrB2Ir5
_chemical_formula_sum 'Mg4 Cr2 B4 Ir10'
_cell_volume 263.35254808
_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 0.82465000 0.32465000 0.00000000 1
Mg Mg1 1 0.17535000 0.67535000 0.00000000 1
Mg Mg2 1 0.32465000 0.17535000 0.00000000 1
Mg Mg3 1 0.67535000 0.82465000 0.00000000 1
Cr Cr4 1 0.50000000 0.50000000 0.00000000 1
Cr Cr5 1 0.00000000 0.00000000 0.00000000 1
B B6 1 0.62520500 0.12520500 0.00000000 1
B B7 1 0.37479500 0.87479500 0.00000000 1
B B8 1 0.12520500 0.37479500 0.00000000 1
B B9 1 0.87479500 0.62520500 0.00000000 1
Ir Ir10 1 0.50000000 0.00000000 0.50000000 1
Ir Ir11 1 0.00000000 0.50000000 0.50000000 1
Ir Ir12 1 0.71328000 0.57292400 0.50000000 1
Ir Ir13 1 0.28672000 0.42707600 0.50000000 1
Ir Ir14 1 0.21328000 0.92707600 0.50000000 1
Ir Ir15 1 0.78672000 0.07292400 0.50000000 1
Ir Ir16 1 0.42707600 0.71328000 0.50000000 1
Ir Ir17 1 0.57292400 0.28672000 0.50000000 1
Ir Ir18 1 0.07292400 0.21328000 0.50000000 1
Ir Ir19 1 0.92707600 0.78672000 0.50000000 1
| # generated using pymatgen
data_Mg2CrB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51560800
_cell_length_b 9.51560800
_cell_length_c 2.90846900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CrB2Ir5
_chemical_formula_sum 'Mg4 Cr2 B4 Ir10'
_cell_volume 263.35254808
_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 0.32465000 0.82465000 0.00000000 1.0
Mg Mg1 1 0.67535000 0.17535000 0.00000000 1.0
Mg Mg2 1 0.17535000 0.32465000 0.00000000 1.0
Mg Mg3 1 0.82465000 0.67535000 0.00000000 1.0
Cr Cr4 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.00000000 0.00000000 1.0
B B6 1 0.12520500 0.62520500 0.00000000 1.0
B B7 1 0.87479500 0.37479500 0.00000000 1.0
B B8 1 0.37479500 0.12520500 0.00000000 1.0
B B9 1 0.62520500 0.87479500 0.00000000 1.0
Ir Ir10 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir12 1 0.57292400 0.71328000 0.50000000 1.0
Ir Ir13 1 0.42707600 0.28672000 0.50000000 1.0
Ir Ir14 1 0.92707600 0.21328000 0.50000000 1.0
Ir Ir15 1 0.07292400 0.78672000 0.50000000 1.0
Ir Ir16 1 0.71328000 0.42707600 0.50000000 1.0
Ir Ir17 1 0.28672000 0.57292400 0.50000000 1.0
Ir Ir18 1 0.21328000 0.07292400 0.50000000 1.0
Ir Ir19 1 0.78672000 0.92707600 0.50000000 1.0
| [
[
2.9084689999999997,
7.8470461372,
3.0892421372000003
],
[
-1.0216994722286817e-16,
1.6685618627999999,
6.426365862799999
],
[
-1.8916152475565536e-16,
3.0892421371999994,
1.6685618628
],
[
-3.935014192013917e-16,
6.426365862799999,
7.8470461372
],
[
... | [
[
2.908469,
0,
1.7809236256346519e-16
],
[
-5.826629439570473e-16,
9.515608,
5.826629439570473e-16
],
[
0,
0,
9.515608
]
] | [
12,
12,
12,
12,
24,
24,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.404201 | 0 | 0 | 127 | 127 | [
"B",
"Cr",
"Ir",
"Mg"
] |
mp-1226079 | mp-1226079 | CoH6(NCl)2 | # generated using pymatgen
data_CoH6(NCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83720818
_cell_length_b 5.95378319
_cell_length_c 5.95378319
_cell_angle_alpha 88.15845923
_cell_angle_beta 88.10254492
_cell_angle_gamma 91.89745508
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoH6(NCl)2
_chemical_formula_sum 'Co1 H6 N2 Cl2'
_cell_volume 135.79523746
_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
Co Co0 1 0.00000000 0.99916600 0.99916600 1
H H1 1 0.79004500 0.80895300 0.38448800 1
H H2 1 0.20995500 0.38448800 0.80895300 1
H H3 1 0.19746200 0.74549900 0.34672800 1
H H4 1 0.10798500 0.21357400 0.60627400 1
H H5 1 0.80253800 0.34672800 0.74549900 1
H H6 1 0.89201500 0.60627400 0.21357400 1
N N7 1 0.02994000 0.26493700 0.76223400 1
N N8 1 0.97006000 0.76223400 0.26493700 1
Cl Cl9 1 0.50000000 0.80864400 0.80864400 1
Cl Cl10 1 0.50000000 0.19550300 0.19550300 1
| # generated using pymatgen
data_CoH6(NCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28352739
_cell_length_b 8.55414000
_cell_length_c 3.83720818
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.72812290
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoH6(NCl)2
_chemical_formula_sum 'Co2 H12 N4 Cl4'
_cell_volume 271.59047437
_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 0.50000000 0.50083400 0.00000000 1.0
Co Co1 1 0.00000000 0.00083400 0.00000000 1.0
H H2 1 0.71223250 0.90327950 0.79004500 1.0
H H3 1 0.28776750 0.90327950 0.20995500 1.0
H H4 1 0.69938550 0.95388650 0.19746200 1.0
H H5 1 0.30365000 0.09007600 0.10798500 1.0
H H6 1 0.30061450 0.95388650 0.80253800 1.0
H H7 1 0.69635000 0.09007600 0.89201500 1.0
H H8 1 0.21223250 0.40327950 0.79004500 1.0
H H9 1 0.78776750 0.40327950 0.20995500 1.0
H H10 1 0.19938550 0.45388650 0.19746200 1.0
H H11 1 0.80365000 0.59007600 0.10798500 1.0
H H12 1 0.80061450 0.45388650 0.80253800 1.0
H H13 1 0.19635000 0.59007600 0.89201500 1.0
N N14 1 0.25135150 0.98641450 0.02994000 1.0
N N15 1 0.74864850 0.98641450 0.97006000 1.0
N N16 1 0.75135150 0.48641450 0.02994000 1.0
N N17 1 0.24864850 0.48641450 0.97006000 1.0
Cl Cl18 1 0.50000000 0.69135600 0.50000000 1.0
Cl Cl19 1 0.50000000 0.30449700 0.50000000 1.0
Cl Cl20 1 0.00000000 0.19135600 0.50000000 1.0
Cl Cl21 1 0.00000000 0.80449700 0.50000000 1.0
| [
[
-0.00016978660538684352,
0.004959985487904085,
5.948658167850624
],
[
0.7663057493933,
1.136199457443178,
2.225930276496155
],
[
2.9045983043709263,
3.6605882345693215,
4.59818895397699
],
[
3.0260052636667494,
1.5135746602602822,
1.9136855063464173
],... | [
[
3.8351041912393096,
0,
-0.12705297712999034
],
[
-0.20358106161493866,
5.94722480564038,
-0.1913273008591499
],
[
0,
0,
5.95378319
]
] | [
27,
1,
1,
1,
1,
1,
1,
7,
7,
17,
17
] | [
1,
1,
1
] | -0.634892 | 0.2772 | 0.063056 | 5 | 5 | [
"Cl",
"Co",
"H",
"N"
] |
mp-1205636 | mp-1205636 | Ba2DyPaO6 | # generated using pymatgen
data_Ba2DyPaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26979703
_cell_length_b 6.26979703
_cell_length_c 6.26979703
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2DyPaO6
_chemical_formula_sum 'Ba2 Dy1 Pa1 O6'
_cell_volume 174.27915619
_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 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1
Pa Pa3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75405500 0.75405500 0.24594500 1
O O5 1 0.24594500 0.24594500 0.75405500 1
O O6 1 0.75405500 0.24594500 0.75405500 1
O O7 1 0.24594500 0.75405500 0.24594500 1
O O8 1 0.24594500 0.75405500 0.75405500 1
O O9 1 0.75405500 0.24594500 0.24594500 1
| # generated using pymatgen
data_Ba2DyPaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86683199
_cell_length_b 8.86683199
_cell_length_c 8.86683199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2DyPaO6
_chemical_formula_sum 'Ba8 Dy4 Pa4 O24'
_cell_volume 697.11662316
_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
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Dy Dy8 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy9 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy10 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy11 1 0.50000000 0.00000000 0.00000000 1.0
Pa Pa12 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa13 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa14 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.75405500 0.00000000 0.00000000 1.0
O O17 1 0.74594500 0.50000000 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.25405500 1.0
O O19 1 0.00000000 0.50000000 0.74594500 1.0
O O20 1 0.00000000 0.75405500 0.00000000 1.0
O O21 1 0.00000000 0.24594500 0.00000000 1.0
O O22 1 0.75405500 0.50000000 0.50000000 1.0
O O23 1 0.74594500 0.00000000 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.75405500 1.0
O O25 1 0.00000000 0.00000000 0.24594500 1.0
O O26 1 0.00000000 0.25405500 0.50000000 1.0
O O27 1 0.00000000 0.74594500 0.50000000 1.0
O O28 1 0.25405500 0.00000000 0.50000000 1.0
O O29 1 0.24594500 0.50000000 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.75405500 1.0
O O31 1 0.50000000 0.50000000 0.24594500 1.0
O O32 1 0.50000000 0.75405500 0.50000000 1.0
O O33 1 0.50000000 0.24594500 0.50000000 1.0
O O34 1 0.25405500 0.50000000 0.00000000 1.0
O O35 1 0.24594500 0.00000000 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.25405500 1.0
O O37 1 0.50000000 0.00000000 0.74594500 1.0
O O38 1 0.50000000 0.25405500 0.00000000 1.0
O O39 1 0.50000000 0.74594500 0.00000000 1.0
| [
[
1.809934501517408,
1.2798169595264528,
3.134898514999999
],
[
5.429803504552225,
3.8394508785793584,
9.404695545000001
],
[
3.6198690030348173,
2.5596339190529056,
6.26979703
],
[
0,
0,
0
],
[
5.459160642166837,
3.860209509662877,
6.26979... | [
[
5.429803504552224,
0,
3.134898515000001
],
[
1.8099345015174082,
5.119267838105811,
3.1348985150000006
],
[
0,
0,
6.269797029999999
]
] | [
56,
56,
66,
91,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.745965 | 3.4628 | 0 | 225 | 225 | [
"Ba",
"Dy",
"O",
"Pa"
] |
mp-1207893 | mp-1207893 | V5Se8 | # generated using pymatgen
data_V5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90326423
_cell_length_b 6.90326423
_cell_length_c 8.38259344
_cell_angle_alpha 53.72741251
_cell_angle_beta 53.72741251
_cell_angle_gamma 62.39754854
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5Se8
_chemical_formula_sum 'V5 Se8'
_cell_volume 255.67224678
_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 0.00000000 0.00000000 0.00000000 1
V V1 1 0.72917200 0.72917200 0.04354600 1
V V2 1 0.27082800 0.27082800 0.95645400 1
V V3 1 0.71150700 0.28849300 0.50000000 1
V V4 1 0.28849300 0.71150700 0.50000000 1
Se Se5 1 0.53723800 0.04541700 0.16993400 1
Se Se6 1 0.46276200 0.95458300 0.83006600 1
Se Se7 1 0.95458300 0.46276200 0.83006600 1
Se Se8 1 0.04541700 0.53723800 0.16993400 1
Se Se9 1 0.98215200 0.98215200 0.32230900 1
Se Se10 1 0.01784800 0.01784800 0.67769100 1
Se Se11 1 0.44241800 0.44241800 0.33446100 1
Se Se12 1 0.55758200 0.55758200 0.66553900 1
| # generated using pymatgen
data_V5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.80976401
_cell_length_b 7.15190200
_cell_length_c 8.38259344
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.76152784
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5Se8
_chemical_formula_sum 'V10 Se16'
_cell_volume 511.34449428
_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
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.22917200 0.50000000 0.95645400 1.0
V V2 1 0.27082800 0.00000000 0.04354600 1.0
V V3 1 0.50000000 0.78849300 0.50000000 1.0
V V4 1 0.00000000 0.71150700 0.50000000 1.0
V V5 1 0.50000000 0.50000000 0.00000000 1.0
V V6 1 0.72917200 0.00000000 0.95645400 1.0
V V7 1 0.77082800 0.50000000 0.04354600 1.0
V V8 1 0.00000000 0.28849300 0.50000000 1.0
V V9 1 0.50000000 0.21150700 0.50000000 1.0
Se Se10 1 0.79132750 0.25408950 0.83006600 1.0
Se Se11 1 0.70867250 0.24591050 0.16993400 1.0
Se Se12 1 0.70867250 0.75408950 0.16993400 1.0
Se Se13 1 0.79132750 0.74591050 0.83006600 1.0
Se Se14 1 0.98215200 0.00000000 0.67769100 1.0
Se Se15 1 0.51784800 0.50000000 0.32230900 1.0
Se Se16 1 0.94241800 0.50000000 0.66553900 1.0
Se Se17 1 0.55758200 0.00000000 0.33446100 1.0
Se Se18 1 0.29132750 0.75408950 0.83006600 1.0
Se Se19 1 0.20867250 0.74591050 0.16993400 1.0
Se Se20 1 0.20867250 0.25408950 0.16993400 1.0
Se Se21 1 0.29132750 0.24591050 0.83006600 1.0
Se Se22 1 0.48215200 0.50000000 0.67769100 1.0
Se Se23 1 0.01784800 0.00000000 0.32230900 1.0
Se Se24 1 0.44241800 0.00000000 0.66553900 1.0
Se Se25 1 0.05758200 0.50000000 0.33446100 1.0
| [
[
0,
0,
0
],
[
4.0903959116343,
1.4842098144824045,
-1.6364746093322968
],
[
-1.2815279958167607,
3.996057419638161,
5.031785700459234
],
[
4.127475785304357,
1.581018735173145,
1.5127424799698082
],
[
-1.3186078694868206,
3.8992484989474216,
... | [
[
6.634274107332817,
0,
-1.9082620621840278
],
[
-3.8254061915152797,
5.480267234120566,
-1.7285819453351237
],
[
0,
0,
7.03215509864609
]
] | [
23,
23,
23,
23,
23,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.006241 | 0 | 0 | 12 | 12 | [
"Se",
"V"
] |
mp-4088 | mp-4088 | La(FeSi)2 | # generated using pymatgen
data_La(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73591361
_cell_length_b 5.73591361
_cell_length_c 5.73591361
_cell_angle_alpha 138.55918834
_cell_angle_beta 138.55918834
_cell_angle_gamma 60.04764609
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(FeSi)2
_chemical_formula_sum 'La1 Fe2 Si2'
_cell_volume 81.81432795
_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 0.00000000 1
Fe Fe1 1 0.25000000 0.75000000 0.50000000 1
Fe Fe2 1 0.75000000 0.25000000 0.50000000 1
Si Si3 1 0.64438000 0.64438000 0.00000000 1
Si Si4 1 0.35562000 0.35562000 0.00000000 1
| # generated using pymatgen
data_La(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05882400
_cell_length_b 4.05882400
_cell_length_c 9.93250800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(FeSi)2
_chemical_formula_sum 'La2 Fe4 Si4'
_cell_volume 163.62865603
_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 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe3 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.25000000 1.0
Fe Fe5 1 0.00000000 0.50000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.85562000 1.0
Si Si7 1 0.00000000 0.00000000 0.64438000 1.0
Si Si8 1 0.00000000 0.00000000 0.35562000 1.0
Si Si9 1 0.50000000 0.50000000 0.14438000 1.0
| [
[
0,
0,
0
],
[
0.5416575099670133,
2.8179188302991696,
1.4319124892238972
],
[
2.711413489543455,
0.9393062767663899,
1.4319124894302442
],
[
2.0962138906645555,
2.4210807144909046,
-0.19441405824304567
],
[
1.156857108845913,
1.336144392574654... | [
[
3.7962914793316758,
0,
-1.4360443154665823
],
[
-0.5432204798212076,
3.75722510706556,
-1.436044315879276
],
[
0,
0,
5.73591361
]
] | [
57,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.584082 | 0 | 0 | 139 | 139 | [
"La",
"Fe",
"Si"
] |
mp-5402 | mp-5402 | CaTl2O4 | # generated using pymatgen
data_CaTl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85791657
_cell_length_b 5.85791657
_cell_length_c 10.65250900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.44851025
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTl2O4
_chemical_formula_sum 'Ca2 Tl4 O8'
_cell_volume 202.03046028
_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 0.10817800 0.89182200 0.25000000 1
Ca Ca1 1 0.89182200 0.10817800 0.75000000 1
Tl Tl2 1 0.63464500 0.36535500 0.57205500 1
Tl Tl3 1 0.36535500 0.63464500 0.42794500 1
Tl Tl4 1 0.36535500 0.63464500 0.07205500 1
Tl Tl5 1 0.63464500 0.36535500 0.92794500 1
O O6 1 0.46319400 0.53680600 0.25000000 1
O O7 1 0.53680600 0.46319400 0.75000000 1
O O8 1 0.00000000 0.00000000 0.50000000 1
O O9 1 0.00000000 0.00000000 0.00000000 1
O O10 1 0.71970500 0.28029500 0.11744200 1
O O11 1 0.28029500 0.71970500 0.88255800 1
O O12 1 0.71970500 0.28029500 0.38255800 1
O O13 1 0.28029500 0.71970500 0.61744200 1
| # generated using pymatgen
data_CaTl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38150000
_cell_length_b 11.21722800
_cell_length_c 10.65250900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTl2O4
_chemical_formula_sum 'Ca4 Tl8 O16'
_cell_volume 404.06092031
_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
Ca Ca0 1 0.50000000 0.39182200 0.75000000 1.0
Ca Ca1 1 0.00000000 0.10817800 0.25000000 1.0
Ca Ca2 1 0.00000000 0.89182200 0.75000000 1.0
Ca Ca3 1 0.50000000 0.60817800 0.25000000 1.0
Tl Tl4 1 0.00000000 0.36535500 0.07205500 1.0
Tl Tl5 1 0.50000000 0.13464500 0.92794500 1.0
Tl Tl6 1 0.50000000 0.13464500 0.57205500 1.0
Tl Tl7 1 0.00000000 0.36535500 0.42794500 1.0
Tl Tl8 1 0.50000000 0.86535500 0.07205500 1.0
Tl Tl9 1 0.00000000 0.63464500 0.92794500 1.0
Tl Tl10 1 0.00000000 0.63464500 0.57205500 1.0
Tl Tl11 1 0.50000000 0.86535500 0.42794500 1.0
O O12 1 0.50000000 0.03680600 0.75000000 1.0
O O13 1 0.00000000 0.46319400 0.25000000 1.0
O O14 1 0.00000000 0.00000000 0.00000000 1.0
O O15 1 0.00000000 0.00000000 0.50000000 1.0
O O16 1 0.00000000 0.28029500 0.61744200 1.0
O O17 1 0.50000000 0.21970500 0.38255800 1.0
O O18 1 0.00000000 0.28029500 0.88255800 1.0
O O19 1 0.50000000 0.21970500 0.11744200 1.0
O O20 1 0.00000000 0.53680600 0.75000000 1.0
O O21 1 0.50000000 0.96319400 0.25000000 1.0
O O22 1 0.50000000 0.50000000 0.00000000 1.0
O O23 1 0.50000000 0.50000000 0.50000000 1.0
O O24 1 0.50000000 0.78029500 0.61744200 1.0
O O25 1 0.00000000 0.71970500 0.38255800 1.0
O O26 1 0.50000000 0.78029500 0.88255800 1.0
O O27 1 0.00000000 0.71970500 0.11744200 1.0
| [
[
1.6907499995353297,
4.395156707959813,
7.9893817500000015
],
[
2.1877363737322102e-16,
1.213457290181961,
2.66312725
],
[
8.635335824044496e-16,
4.098270334582176,
4.558687964005001
],
[
1.6907499995353292,
1.5103436635595988,
6.093821035995001
],
[
... | [
[
3.381499999070657,
0,
9.579009888565708e-16
],
[
-1.6907499995353268,
5.608613998141774,
3.586939388561371e-16
],
[
0,
0,
10.652509
]
] | [
20,
20,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.730032 | 0.0439 | 0.009395 | 63 | 63 | [
"Ca",
"O",
"Tl"
] |
mp-989612 | mp-989612 | LaCrN3 | # generated using pymatgen
data_LaCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22685955
_cell_length_b 7.22685955
_cell_length_c 6.01210995
_cell_angle_alpha 78.20532871
_cell_angle_beta 78.20532871
_cell_angle_gamma 89.75799727
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCrN3
_chemical_formula_sum 'La4 Cr4 N12'
_cell_volume 300.64700518
_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 0.33445400 0.66554600 0.75000000 1
La La1 1 0.66554600 0.33445400 0.25000000 1
La La2 1 0.09671400 0.90328600 0.25000000 1
La La3 1 0.90328600 0.09671400 0.75000000 1
Cr Cr4 1 0.37311500 0.20006800 0.75683500 1
Cr Cr5 1 0.62688500 0.79993200 0.24316500 1
Cr Cr6 1 0.79993200 0.62688500 0.74316500 1
Cr Cr7 1 0.20006800 0.37311500 0.25683500 1
N N8 1 0.99831700 0.76993500 0.66069300 1
N N9 1 0.85577900 0.40784700 0.84309400 1
N N10 1 0.76993500 0.99831700 0.16069300 1
N N11 1 0.14422100 0.59215300 0.15690600 1
N N12 1 0.00168300 0.23006500 0.33930700 1
N N13 1 0.23006500 0.00168300 0.83930700 1
N N14 1 0.59215300 0.14422100 0.65690600 1
N N15 1 0.64006300 0.68242800 0.99107800 1
N N16 1 0.35993700 0.31757200 0.00892200 1
N N17 1 0.40784700 0.85577900 0.34309400 1
N N18 1 0.68242800 0.64006300 0.49107800 1
N N19 1 0.31757200 0.35993700 0.50892200 1
| # generated using pymatgen
data_LaCrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24188400
_cell_length_b 10.19871600
_cell_length_c 6.01210995
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.76600749
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCrN3
_chemical_formula_sum 'La8 Cr8 N24'
_cell_volume 601.29401038
_cell_formula_units_Z 8
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 0.66554600 0.75000000 1.0
La La1 1 0.00000000 0.33445400 0.25000000 1.0
La La2 1 0.00000000 0.90328600 0.25000000 1.0
La La3 1 0.00000000 0.09671400 0.75000000 1.0
La La4 1 0.50000000 0.16554600 0.75000000 1.0
La La5 1 0.50000000 0.83445400 0.25000000 1.0
La La6 1 0.50000000 0.40328600 0.25000000 1.0
La La7 1 0.50000000 0.59671400 0.75000000 1.0
Cr Cr8 1 0.21340850 0.41347650 0.75683500 1.0
Cr Cr9 1 0.78659150 0.58652350 0.24316500 1.0
Cr Cr10 1 0.78659150 0.41347650 0.74316500 1.0
Cr Cr11 1 0.21340850 0.58652350 0.25683500 1.0
Cr Cr12 1 0.71340850 0.91347650 0.75683500 1.0
Cr Cr13 1 0.28659150 0.08652350 0.24316500 1.0
Cr Cr14 1 0.28659150 0.91347650 0.74316500 1.0
Cr Cr15 1 0.71340850 0.08652350 0.25683500 1.0
N N16 1 0.61587400 0.38580900 0.66069300 1.0
N N17 1 0.86818700 0.27603400 0.84309400 1.0
N N18 1 0.61587400 0.61419100 0.16069300 1.0
N N19 1 0.13181300 0.72396600 0.15690600 1.0
N N20 1 0.38412600 0.61419100 0.33930700 1.0
N N21 1 0.38412600 0.38580900 0.83930700 1.0
N N22 1 0.13181300 0.27603400 0.65690600 1.0
N N23 1 0.83875450 0.52118250 0.99107800 1.0
N N24 1 0.16124550 0.47881750 0.00892200 1.0
N N25 1 0.86818700 0.72396600 0.34309400 1.0
N N26 1 0.83875450 0.47881750 0.49107800 1.0
N N27 1 0.16124550 0.52118250 0.50892200 1.0
N N28 1 0.11587400 0.88580900 0.66069300 1.0
N N29 1 0.36818700 0.77603400 0.84309400 1.0
N N30 1 0.11587400 0.11419100 0.16069300 1.0
N N31 1 0.63181300 0.22396600 0.15690600 1.0
N N32 1 0.88412600 0.11419100 0.33930700 1.0
N N33 1 0.88412600 0.88580900 0.83930700 1.0
N N34 1 0.63181300 0.77603400 0.65690600 1.0
N N35 1 0.33875450 0.02118250 0.99107800 1.0
N N36 1 0.66124550 0.97881750 0.00892200 1.0
N N37 1 0.36818700 0.22396600 0.34309400 1.0
N N38 1 0.33875450 0.97881750 0.49107800 1.0
N N39 1 0.66124550 0.02118250 0.50892200 1.0
| [
[
4.9164616258006095,
2.3642012973441227,
5.741695504605563
],
[
2.4714053363145037,
4.704637159795341,
2.744593773927869
],
[
1.616624745674753,
0.6836556425437862,
6.838099537149137
],
[
5.771242216440361,
6.385182814595678,
1.6481897413842952
],
[
... | [
[
5.885172685703535,
0,
1.228905411469108
],
[
1.5026942764115787,
7.068838457139465,
0.030524317064322903
],
[
0,
0,
7.226859550000001
]
] | [
57,
57,
57,
57,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.051438 | 1.4343 | 0 | 15 | 15 | [
"Cr",
"La",
"N"
] |
mp-1103196 | mp-1103196 | TaFeGe | # generated using pymatgen
data_TaFeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23524100
_cell_length_b 3.84076500
_cell_length_c 7.11895300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaFeGe
_chemical_formula_sum 'Ta4 Fe4 Ge4'
_cell_volume 170.48536559
_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
Ta Ta0 1 0.01585200 0.25000000 0.18861000 1
Ta Ta1 1 0.51585200 0.25000000 0.31139000 1
Ta Ta2 1 0.98414800 0.75000000 0.81139000 1
Ta Ta3 1 0.48414800 0.75000000 0.68861000 1
Fe Fe4 1 0.14884600 0.25000000 0.56153500 1
Fe Fe5 1 0.64884600 0.25000000 0.93846500 1
Fe Fe6 1 0.85115400 0.75000000 0.43846500 1
Fe Fe7 1 0.35115400 0.75000000 0.06153500 1
Ge Ge8 1 0.77328300 0.25000000 0.61796800 1
Ge Ge9 1 0.27328300 0.25000000 0.88203200 1
Ge Ge10 1 0.22671700 0.75000000 0.38203200 1
Ge Ge11 1 0.72671700 0.75000000 0.11796800 1
| # generated using pymatgen
data_TaFeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84076500
_cell_length_b 6.23524100
_cell_length_c 7.11895300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaFeGe
_chemical_formula_sum 'Ta4 Fe4 Ge4'
_cell_volume 170.48536559
_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
Ta Ta0 1 0.25000000 0.01585200 0.18861000 1.0
Ta Ta1 1 0.25000000 0.51585200 0.31139000 1.0
Ta Ta2 1 0.75000000 0.98414800 0.81139000 1.0
Ta Ta3 1 0.75000000 0.48414800 0.68861000 1.0
Fe Fe4 1 0.25000000 0.14884600 0.56153500 1.0
Fe Fe5 1 0.25000000 0.64884600 0.93846500 1.0
Fe Fe6 1 0.75000000 0.85115400 0.43846500 1.0
Fe Fe7 1 0.75000000 0.35115400 0.06153500 1.0
Ge Ge8 1 0.25000000 0.77328300 0.61796800 1.0
Ge Ge9 1 0.25000000 0.27328300 0.88203200 1.0
Ge Ge10 1 0.75000000 0.22671700 0.38203200 1.0
Ge Ge11 1 0.75000000 0.72671700 0.11796800 1.0
| [
[
2.8805737499999995,
6.136399959668,
5.776247274670001
],
[
2.88057375,
3.0187794596680004,
4.90218222533
],
[
0.96019125,
0.09884104033199986,
1.3427057253300005
],
[
0.9601912499999998,
3.2164615403319994,
2.21677077467
],
[
2.8805737499999995,
... | [
[
3.840765,
0,
2.351790281763592e-16
],
[
-3.817983966281171e-16,
6.235241,
3.817983966281171e-16
],
[
0,
0,
7.118953
]
] | [
73,
73,
73,
73,
26,
26,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.310076 | 0 | 0 | 62 | 62 | [
"Fe",
"Ge",
"Ta"
] |
mp-1218056 | mp-1218056 | Ta4AgS8 | # generated using pymatgen
data_Ta4AgS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35831700
_cell_length_b 5.82935100
_cell_length_c 13.76451709
_cell_angle_alpha 81.43399679
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4AgS8
_chemical_formula_sum 'Ta4 Ag1 S8'
_cell_volume 266.45941277
_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
Ta Ta0 1 0.50000000 0.43269100 0.22703100 1
Ta Ta1 1 0.00000000 0.91435200 0.22727900 1
Ta Ta2 1 0.50000000 0.58839100 0.77335200 1
Ta Ta3 1 0.00000000 0.06180000 0.77314300 1
Ag Ag4 1 0.50000000 0.34669400 0.47919400 1
S S5 1 0.50000000 0.28348100 0.65947800 1
S S6 1 0.00000000 0.78057600 0.65566200 1
S S7 1 0.50000000 0.72128500 0.34495800 1
S S8 1 0.00000000 0.21216900 0.34186100 1
S S9 1 0.50000000 0.20685500 0.88173500 1
S S10 1 0.00000000 0.69850600 0.88966700 1
S S11 1 0.50000000 0.79874900 0.11204000 1
S S12 1 0.00000000 0.29375100 0.11670100 1
| # generated using pymatgen
data_Ta4AgS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82935100
_cell_length_b 3.35831700
_cell_length_c 13.76451709
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.56600321
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4AgS8
_chemical_formula_sum 'Ta4 Ag1 S8'
_cell_volume 266.45941282
_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
Ta Ta0 1 0.56730900 0.50000000 0.22703100 1.0
Ta Ta1 1 0.08564800 0.00000000 0.22727900 1.0
Ta Ta2 1 0.41160900 0.50000000 0.77335200 1.0
Ta Ta3 1 0.93820000 0.00000000 0.77314300 1.0
Ag Ag4 1 0.65330600 0.50000000 0.47919400 1.0
S S5 1 0.71651900 0.50000000 0.65947800 1.0
S S6 1 0.21942400 0.00000000 0.65566200 1.0
S S7 1 0.27871500 0.50000000 0.34495800 1.0
S S8 1 0.78783100 0.00000000 0.34186100 1.0
S S9 1 0.79314500 0.50000000 0.88173500 1.0
S S10 1 0.30149400 0.00000000 0.88966700 1.0
S S11 1 0.20125100 0.50000000 0.11204000 1.0
S S12 1 0.70624900 0.00000000 0.11670100 1.0
| [
[
1.6791584999999998,
3.2701530025389296,
2.6323925036558755
],
[
-3.0230580126424717e-17,
0.49370283983059327,
3.0540197600521077
],
[
1.6791584999999998,
2.372647723237329,
10.287427484937783
],
[
3.3583169999999996,
5.408088972644579,
9.827325500133814
... | [
[
3.358317,
0,
2.0563760822860708e-16
],
[
-3.529630595743595e-16,
5.7643242087450215,
-0.8682738609891867
],
[
0,
0,
13.76451709
]
] | [
73,
73,
73,
73,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.278921 | 0 | 0 | 6 | 6 | [
"Ag",
"S",
"Ta"
] |
mp-1105572 | mp-1105572 | Ce2Co17 | # generated using pymatgen
data_Ce2Co17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30282351
_cell_length_b 6.30282351
_cell_length_c 6.30282337
_cell_angle_alpha 83.08561440
_cell_angle_beta 83.08561440
_cell_angle_gamma 83.08561713
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Co17
_chemical_formula_sum 'Ce2 Co17'
_cell_volume 245.32598017
_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 0.65508100 0.65508100 0.65508100 1
Ce Ce1 1 0.34491900 0.34491900 0.34491900 1
Co Co2 1 0.00000000 0.00000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.00000000 1
Co Co4 1 0.50000000 0.00000000 0.00000000 1
Co Co5 1 0.28499800 0.71500200 0.00000000 1
Co Co6 1 0.71500200 0.00000000 0.28499800 1
Co Co7 1 0.00000000 0.28499800 0.71500200 1
Co Co8 1 0.28499800 0.00000000 0.71500200 1
Co Co9 1 0.00000000 0.71500200 0.28499800 1
Co Co10 1 0.71500200 0.28499800 0.00000000 1
Co Co11 1 0.34552200 0.34552200 0.85347200 1
Co Co12 1 0.34552200 0.85347200 0.34552200 1
Co Co13 1 0.85347200 0.34552200 0.34552200 1
Co Co14 1 0.65447800 0.65447800 0.14652800 1
Co Co15 1 0.65447800 0.14652800 0.65447800 1
Co Co16 1 0.14652800 0.65447800 0.65447800 1
Co Co17 1 0.90259000 0.90259000 0.90259000 1
Co Co18 1 0.09741000 0.09741000 0.09741000 1
| # generated using pymatgen
data_Ce2Co17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35980585
_cell_length_b 8.35980585
_cell_length_c 12.16023001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Co17
_chemical_formula_sum 'Ce6 Co51'
_cell_volume 735.97795100
_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
Ce Ce0 1 0.33333333 0.66666667 0.32174767 1.0
Ce Ce1 1 0.33333333 0.66666667 0.01158567 1.0
Ce Ce2 1 0.00000000 0.00000000 0.65508100 1.0
Ce Ce3 1 0.00000000 0.00000000 0.34491900 1.0
Ce Ce4 1 0.66666667 0.33333333 0.98841433 1.0
Ce Ce5 1 0.66666667 0.33333333 0.67825233 1.0
Co Co6 1 0.16666667 0.33333333 0.83333333 1.0
Co Co7 1 0.83333333 0.16666667 0.16666667 1.0
Co Co8 1 0.33333333 0.16666667 0.16666667 1.0
Co Co9 1 0.95166467 0.33333333 0.33333333 1.0
Co Co10 1 0.71500200 0.71500200 0.00000000 1.0
Co Co11 1 0.00000000 0.28499800 0.00000000 1.0
Co Co12 1 0.28499800 0.28499800 0.00000000 1.0
Co Co13 1 0.00000000 0.71500200 0.00000000 1.0
Co Co14 1 0.38166867 0.33333333 0.33333333 1.0
Co Co15 1 0.16401667 0.32803333 0.18150533 1.0
Co Co16 1 0.16401667 0.83598333 0.18150533 1.0
Co Co17 1 0.67196667 0.83598333 0.18150533 1.0
Co Co18 1 0.50265000 0.00530000 0.15182800 1.0
Co Co19 1 0.50265000 0.49735000 0.15182800 1.0
Co Co20 1 0.99470000 0.49735000 0.15182800 1.0
Co Co21 1 0.33333333 0.66666667 0.56925667 1.0
Co Co22 1 0.33333333 0.66666667 0.76407667 1.0
Co Co23 1 0.83333333 0.66666667 0.16666667 1.0
Co Co24 1 0.50000000 0.50000000 0.50000000 1.0
Co Co25 1 0.00000000 0.50000000 0.50000000 1.0
Co Co26 1 0.61833133 0.66666667 0.66666667 1.0
Co Co27 1 0.38166867 0.04833533 0.33333333 1.0
Co Co28 1 0.66666667 0.61833133 0.33333333 1.0
Co Co29 1 0.95166467 0.61833133 0.33333333 1.0
Co Co30 1 0.66666667 0.04833533 0.33333333 1.0
Co Co31 1 0.04833533 0.66666667 0.66666667 1.0
Co Co32 1 0.83068333 0.66136667 0.51483867 1.0
Co Co33 1 0.83068333 0.16931667 0.51483867 1.0
Co Co34 1 0.33863333 0.16931667 0.51483867 1.0
Co Co35 1 0.16931667 0.33863333 0.48516133 1.0
Co Co36 1 0.16931667 0.83068333 0.48516133 1.0
Co Co37 1 0.66136667 0.83068333 0.48516133 1.0
Co Co38 1 0.00000000 0.00000000 0.90259000 1.0
Co Co39 1 0.00000000 0.00000000 0.09741000 1.0
Co Co40 1 0.50000000 0.00000000 0.50000000 1.0
Co Co41 1 0.16666667 0.83333333 0.83333333 1.0
Co Co42 1 0.66666667 0.83333333 0.83333333 1.0
Co Co43 1 0.28499800 0.00000000 0.00000000 1.0
Co Co44 1 0.04833533 0.38166867 0.66666667 1.0
Co Co45 1 0.33333333 0.95166467 0.66666667 1.0
Co Co46 1 0.61833133 0.95166467 0.66666667 1.0
Co Co47 1 0.33333333 0.38166867 0.66666667 1.0
Co Co48 1 0.71500200 0.00000000 0.00000000 1.0
Co Co49 1 0.49735000 0.99470000 0.84817200 1.0
Co Co50 1 0.49735000 0.50265000 0.84817200 1.0
Co Co51 1 0.00530000 0.50265000 0.84817200 1.0
Co Co52 1 0.83598333 0.67196667 0.81849467 1.0
Co Co53 1 0.83598333 0.16401667 0.81849467 1.0
Co Co54 1 0.32803333 0.16401667 0.81849467 1.0
Co Co55 1 0.66666667 0.33333333 0.23592333 1.0
Co Co56 1 0.66666667 0.33333333 0.43074333 1.0
| [
[
2.390047234551735,
2.1456579023982356,
2.697393496512619
],
[
4.539252788212264,
4.075100891400412,
5.12297446382769
],
[
0,
0,
3.151411685
],
[
3.1284920010402355,
1.7900390442008225e-17,
0.37938614758507744
],
[
0.33615801034176424,
3.11037... | [
[
6.256984002080471,
0,
0.7587722951701548
],
[
0.6723160206835285,
6.220758793798648,
0.7587722951701548
],
[
0,
0,
6.30282337
]
] | [
58,
58,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.084946 | 0 | 0 | 166 | 166 | [
"Ce",
"Co"
] |
mp-1078348 | mp-1078348 | CeGa3Pd | # generated using pymatgen
data_CeGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06477194
_cell_length_b 6.06477194
_cell_length_c 5.91580200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.26697771
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGa3Pd
_chemical_formula_sum 'Ce2 Ga6 Pd2'
_cell_volume 195.12365270
_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
Ce Ce0 1 0.23365900 0.76634100 0.75000000 1
Ce Ce1 1 0.76634100 0.23365900 0.25000000 1
Ga Ga2 1 0.66549900 0.33450100 0.75000000 1
Ga Ga3 1 0.33450100 0.66549900 0.25000000 1
Ga Ga4 1 0.71606600 0.71606600 0.00000000 1
Ga Ga5 1 0.71606600 0.71606600 0.50000000 1
Ga Ga6 1 0.28393400 0.28393400 0.00000000 1
Ga Ga7 1 0.28393400 0.28393400 0.50000000 1
Pd Pd8 1 0.90564700 0.09435300 0.75000000 1
Pd Pd9 1 0.09435300 0.90564700 0.25000000 1
| # generated using pymatgen
data_CeGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40369600
_cell_length_b 10.30138400
_cell_length_c 5.91580200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGa3Pd
_chemical_formula_sum 'Ce4 Ga12 Pd4'
_cell_volume 390.24730529
_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
Ce Ce0 1 0.50000000 0.26634100 0.75000000 1.0
Ce Ce1 1 0.50000000 0.73365900 0.25000000 1.0
Ce Ce2 1 0.00000000 0.76634100 0.75000000 1.0
Ce Ce3 1 0.00000000 0.23365900 0.25000000 1.0
Ga Ga4 1 0.50000000 0.83450100 0.75000000 1.0
Ga Ga5 1 0.50000000 0.16549900 0.25000000 1.0
Ga Ga6 1 0.71606600 0.00000000 0.00000000 1.0
Ga Ga7 1 0.71606600 0.00000000 0.50000000 1.0
Ga Ga8 1 0.28393400 0.00000000 0.00000000 1.0
Ga Ga9 1 0.28393400 0.00000000 0.50000000 1.0
Ga Ga10 1 0.00000000 0.33450100 0.75000000 1.0
Ga Ga11 1 0.00000000 0.66549900 0.25000000 1.0
Ga Ga12 1 0.21606600 0.50000000 0.00000000 1.0
Ga Ga13 1 0.21606600 0.50000000 0.50000000 1.0
Ga Ga14 1 0.78393400 0.50000000 0.00000000 1.0
Ga Ga15 1 0.78393400 0.50000000 0.50000000 1.0
Pd Pd16 1 0.50000000 0.59435300 0.75000000 1.0
Pd Pd17 1 0.50000000 0.40564700 0.25000000 1.0
Pd Pd18 1 0.00000000 0.09435300 0.75000000 1.0
Pd Pd19 1 0.00000000 0.90564700 0.25000000 1.0
| [
[
1.4789505000000005,
4.167771249334321,
-0.6397643253346567
],
[
4.4368515,
1.2707623138370623,
4.020544580088641
],
[
1.4789505000000005,
1.8191949154143907,
3.1383017585915827
],
[
4.4368515,
3.619338647756992,
0.2424784961624023
],
[
-2.3846010... | [
[
5.915802,
0,
3.6223839918447553e-16
],
[
-3.3301413600966416e-16,
5.438533563171383,
-2.683991685246015
],
[
0,
0,
6.06477194
]
] | [
58,
58,
31,
31,
31,
31,
31,
31,
46,
46
] | [
1,
1,
1
] | -0.685331 | 0 | 0 | 63 | 63 | [
"Ce",
"Ga",
"Pd"
] |
mp-7589 | mp-7589 | Mg2NF | # generated using pymatgen
data_Mg2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90032634
_cell_length_b 5.90032634
_cell_length_c 5.90032634
_cell_angle_alpha 138.09095435
_cell_angle_beta 138.09095435
_cell_angle_gamma 60.76372634
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2NF
_chemical_formula_sum 'Mg4 N2 F2'
_cell_volume 90.65565217
_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 0.21197900 0.21197900 0.00000000 1
Mg Mg1 1 0.96197900 0.46197900 0.50000000 1
Mg Mg2 1 0.53802100 0.03802100 0.50000000 1
Mg Mg3 1 0.78802100 0.78802100 0.00000000 1
N N4 1 0.00000000 0.00000000 0.00000000 1
N N5 1 0.75000000 0.25000000 0.50000000 1
F F6 1 0.50000000 0.50000000 0.00000000 1
F F7 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Mg2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22023000
_cell_length_b 4.22023000
_cell_length_c 10.18011400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2NF
_chemical_formula_sum 'Mg8 N4 F4'
_cell_volume 181.31130451
_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 0.00000000 0.00000000 0.78802100 1.0
Mg Mg1 1 0.50000000 0.00000000 0.53802100 1.0
Mg Mg2 1 0.50000000 0.00000000 0.96197900 1.0
Mg Mg3 1 0.50000000 0.50000000 0.71197900 1.0
Mg Mg4 1 0.50000000 0.50000000 0.28802100 1.0
Mg Mg5 1 0.00000000 0.50000000 0.03802100 1.0
Mg Mg6 1 0.00000000 0.50000000 0.46197900 1.0
Mg Mg7 1 0.00000000 0.00000000 0.21197900 1.0
N N8 1 0.00000000 0.00000000 0.00000000 1.0
N N9 1 0.50000000 0.00000000 0.75000000 1.0
N N10 1 0.50000000 0.50000000 0.50000000 1.0
N N11 1 0.00000000 0.50000000 0.25000000 1.0
F F12 1 0.50000000 0.50000000 0.00000000 1.0
F F13 1 0.00000000 0.50000000 0.75000000 1.0
F F14 1 0.00000000 0.00000000 0.50000000 1.0
F F15 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0.7129158714110599,
0.8264025907074913,
1.8616245344188607
],
[
3.5242634908180084,
1.8010304910036192,
3.30252022945496
],
[
2.0984317479958885,
0.14822530958863603,
-0.42072883938276184
],
[
2.650227984400411,
3.0721090104770186,
1.0201668562000228
]... | [
[
3.941123310908161,
0,
-1.5092674752372444
],
[
-0.57797945509669,
3.8985116011845107,
-1.509267474143873
],
[
0,
0,
5.900326340000001
]
] | [
12,
12,
12,
12,
7,
7,
9,
9
] | [
1,
1,
1
] | -1.994622 | 2.3105 | 0.006495 | 141 | 141 | [
"Mg",
"N",
"F"
] |
mp-7441 | mp-7441 | KP | # generated using pymatgen
data_KP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10428100
_cell_length_b 6.61684600
_cell_length_c 11.43207400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP
_chemical_formula_sum 'K8 P8'
_cell_volume 461.75389916
_cell_formula_units_Z 8
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 0.39679200 0.38349000 0.91692900 1
K K1 1 0.89679200 0.11651000 0.08307100 1
K K2 1 0.60320800 0.88349000 0.58307100 1
K K3 1 0.10320800 0.61651000 0.41692900 1
K K4 1 0.66488600 0.64523300 0.21609300 1
K K5 1 0.16488600 0.85476700 0.78390700 1
K K6 1 0.33511400 0.14523300 0.28390700 1
K K7 1 0.83511400 0.35476700 0.71609300 1
P P8 1 0.16551000 0.68894600 0.10063900 1
P P9 1 0.66551000 0.81105400 0.89936100 1
P P10 1 0.83449000 0.18894600 0.39936100 1
P P11 1 0.33449000 0.31105400 0.60063900 1
P P12 1 0.90600300 0.58220100 0.97060400 1
P P13 1 0.40600300 0.91779900 0.02939600 1
P P14 1 0.09399700 0.08220100 0.52939600 1
P P15 1 0.59399700 0.41779900 0.47060400 1
| # generated using pymatgen
data_KP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10428100
_cell_length_b 6.61684600
_cell_length_c 11.43207400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP
_chemical_formula_sum 'K8 P8'
_cell_volume 461.75389916
_cell_formula_units_Z 8
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 0.39679200 0.38349000 0.91692900 1.0
K K1 1 0.89679200 0.11651000 0.08307100 1.0
K K2 1 0.60320800 0.88349000 0.58307100 1.0
K K3 1 0.10320800 0.61651000 0.41692900 1.0
K K4 1 0.66488600 0.64523300 0.21609300 1.0
K K5 1 0.16488600 0.85476700 0.78390700 1.0
K K6 1 0.33511400 0.14523300 0.28390700 1.0
K K7 1 0.83511400 0.35476700 0.71609300 1.0
P P8 1 0.16551000 0.68894600 0.10063900 1.0
P P9 1 0.66551000 0.81105400 0.89936100 1.0
P P10 1 0.83449000 0.18894600 0.39936100 1.0
P P11 1 0.33449000 0.31105400 0.60063900 1.0
P P12 1 0.90600300 0.58220100 0.97060400 1.0
P P13 1 0.40600300 0.91779900 0.02939600 1.0
P P14 1 0.09399700 0.08220100 0.52939600 1.0
P P15 1 0.59399700 0.41779900 0.47060400 1.0
| [
[
2.422129866552,
2.53749427254,
10.482400180746
],
[
5.474270366552,
0.77092872746,
0.9496738192540004
],
[
3.6821511334479995,
5.8459172725399995,
6.665710819254
],
[
0.6300106334479998,
4.07935172746,
4.7663631807460005
],
[
4.058650976966,
... | [
[
6.104281,
0,
3.7377940938730025e-16
],
[
-4.0516496371754834e-16,
6.616846,
4.0516496371754834e-16
],
[
0,
0,
11.432074
]
] | [
19,
19,
19,
19,
19,
19,
19,
19,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.412446 | 1.4822 | 0 | 19 | 19 | [
"K",
"P"
] |
mp-1215961 | mp-1215961 | YFeNi4 | # generated using pymatgen
data_YFeNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94918171
_cell_length_b 4.94918171
_cell_length_c 3.92439800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999606
_symmetry_Int_Tables_number 1
_chemical_formula_structural YFeNi4
_chemical_formula_sum 'Y1 Fe1 Ni4'
_cell_volume 83.24736435
_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 0.66666700 0.33333300 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.33333300 0.66666700 0.00000000 1
Ni Ni3 1 0.66591700 0.83295800 0.50000000 1
Ni Ni4 1 0.16704200 0.83295800 0.50000000 1
Ni Ni5 1 0.16704200 0.33408300 0.50000000 1
| # generated using pymatgen
data_YFeNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94918171
_cell_length_b 4.94918171
_cell_length_c 3.92439800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YFeNi4
_chemical_formula_sum 'Y1 Fe1 Ni4'
_cell_volume 83.24736120
_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 0.66666667 0.33333333 0.00000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni2 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni3 1 0.66591700 0.83295850 0.50000000 1.0
Ni Ni4 1 0.16704150 0.83295850 0.50000000 1.0
Ni Ni5 1 0.16704150 0.33408300 0.50000000 1.0
| [
[
5.469898125878131e-16,
1.4287057529909817,
2.4745907567536616
],
[
0,
0,
0
],
[
3.924398000000001,
2.8574115059819634,
-1.9649267790257343e-7
],
[
1.9621990000000005,
1.4319189122294587,
-0.0000025730581501453636
],
[
1.9621990000000014,
3.57... | [
[
3.924398,
0,
2.403000724640137e-16
],
[
1.640969437763439e-15,
4.286117258972944,
-2.4745911497390165
],
[
0,
0,
4.94918171
]
] | [
39,
26,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.244518 | 0 | 0.052617 | 187 | 187 | [
"Fe",
"Ni",
"Y"
] |
mp-1077744 | mp-1077744 | SmCuPb | # generated using pymatgen
data_SmCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61880931
_cell_length_b 4.61880931
_cell_length_c 7.71318500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999013
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCuPb
_chemical_formula_sum 'Sm2 Cu2 Pb2'
_cell_volume 142.50315779
_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 0.00000000 0.00000000 0.50000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1
Pb Pb4 1 0.33333300 0.66666700 0.75000000 1
Pb Pb5 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_SmCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61880931
_cell_length_b 4.61880931
_cell_length_c 7.71318500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCuPb
_chemical_formula_sum 'Sm2 Cu2 Pb2'
_cell_volume 142.50314355
_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 0.00000000 0.00000000 0.50000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.25000000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.75000000 1.0
Pb Pb4 1 0.33333333 0.66666667 0.75000000 1.0
Pb Pb5 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
0,
0,
3.8565925
],
[
0,
0,
0
],
[
2.3094049995285184,
1.3333353329274733,
5.784888750000001
],
[
-3.1896004352742167e-16,
2.666670665854947,
1.9282962500000007
],
[
2.3094049995285184,
1.3333353329274733,
1.928296250000001
],
[
-3... | [
[
4.618809999057038,
0,
1.3084023855251537e-15
],
[
-2.30940499952852,
4.00000599878242,
2.828205018681747e-16
],
[
0,
0,
7.713185
]
] | [
62,
62,
29,
29,
82,
82
] | [
1,
1,
1
] | -0.364615 | 0 | 0.040098 | 194 | 194 | [
"Cu",
"Pb",
"Sm"
] |
mp-558378 | mp-558378 | Pd3S | # generated using pymatgen
data_Pd3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61511107
_cell_length_b 4.61511107
_cell_length_c 6.37443000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.99141312
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd3S
_chemical_formula_sum 'Pd6 S2'
_cell_volume 129.13178054
_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
Pd Pd0 1 0.04254400 0.65119000 0.75000000 1
Pd Pd1 1 0.65119000 0.04254400 0.75000000 1
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
Pd Pd4 1 0.34881000 0.95745600 0.25000000 1
Pd Pd5 1 0.95745600 0.34881000 0.25000000 1
S S6 1 0.81086200 0.81086200 0.25000000 1
S S7 1 0.18913800 0.18913800 0.75000000 1
| # generated using pymatgen
data_Pd3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42594800
_cell_length_b 7.46700000
_cell_length_c 6.37443000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd3S
_chemical_formula_sum 'Pd12 S4'
_cell_volume 258.26356124
_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
Pd Pd0 1 0.34686700 0.69567700 0.75000000 1.0
Pd Pd1 1 0.34686700 0.30432300 0.75000000 1.0
Pd Pd2 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd4 1 0.65313300 0.69567700 0.25000000 1.0
Pd Pd5 1 0.65313300 0.30432300 0.25000000 1.0
Pd Pd6 1 0.84686700 0.19567700 0.75000000 1.0
Pd Pd7 1 0.84686700 0.80432300 0.75000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd10 1 0.15313300 0.19567700 0.25000000 1.0
Pd Pd11 1 0.15313300 0.80432300 0.25000000 1.0
S S12 1 0.81086200 0.00000000 0.25000000 1.0
S S13 1 0.18913800 0.00000000 0.75000000 1.0
S S14 1 0.31086200 0.50000000 0.25000000 1.0
S S15 1 0.68913800 0.50000000 0.75000000 1.0
| [
[
2.944668134330763,
0.18674455416641125,
1.593607500000001
],
[
-0.7319194984905572,
2.858362782710264,
1.593607500000001
],
[
1.5948105728133595,
2.1947225715307845,
6.37443
],
[
1.5948105728133595,
2.1947225715307845,
3.1872150000000006
],
[
3.9... | [
[
4.61511107,
0,
2.825940499792508e-16
],
[
-1.4254899243732813,
4.38944514306157,
2.825940499792508e-16
],
[
0,
0,
6.37443
]
] | [
46,
46,
46,
46,
46,
46,
16,
16
] | [
1,
1,
1
] | -0.339516 | 0 | 0 | 63 | 63 | [
"Pd",
"S"
] |
mp-1189825 | mp-1189825 | Tb6RhBr10 | # generated using pymatgen
data_Tb6RhBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41962300
_cell_length_b 9.26469167
_cell_length_c 9.29469183
_cell_angle_alpha 108.32307817
_cell_angle_beta 97.16192755
_cell_angle_gamma 105.42795973
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6RhBr10
_chemical_formula_sum 'Tb6 Rh1 Br10'
_cell_volume 569.32256604
_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 0.63427300 0.86064600 0.81888000 1
Tb Tb1 1 0.36572700 0.13935400 0.18112000 1
Tb Tb2 1 0.97411100 0.29996200 0.09519300 1
Tb Tb3 1 0.02588900 0.70003800 0.90480700 1
Tb Tb4 1 0.12430600 0.04501700 0.75380300 1
Tb Tb5 1 0.87569400 0.95498300 0.24619700 1
Rh Rh6 1 0.00000000 0.00000000 0.00000000 1
Br Br7 1 0.64073700 0.54179500 0.72608200 1
Br Br8 1 0.35926300 0.45820500 0.27391800 1
Br Br9 1 0.54841900 0.17506600 0.91535600 1
Br Br10 1 0.45158100 0.82493400 0.08464400 1
Br Br11 1 0.20773100 0.73993400 0.65008400 1
Br Br12 1 0.79226900 0.26006600 0.34991600 1
Br Br13 1 0.08595800 0.37007700 0.82896000 1
Br Br14 1 0.91404200 0.62992300 0.17104000 1
Br Br15 1 0.74819100 0.91633700 0.54189200 1
Br Br16 1 0.25180900 0.08366300 0.45810800 1
| # generated using pymatgen
data_Tb6RhBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41962300
_cell_length_b 9.26469167
_cell_length_c 9.29469183
_cell_angle_alpha 108.32307817
_cell_angle_beta 97.16192755
_cell_angle_gamma 105.42795973
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6RhBr10
_chemical_formula_sum 'Tb6 Rh1 Br10'
_cell_volume 569.32256597
_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 0.63427300 0.86064600 0.81888000 1.0
Tb Tb1 1 0.36572700 0.13935400 0.18112000 1.0
Tb Tb2 1 0.97411100 0.29996200 0.09519300 1.0
Tb Tb3 1 0.02588900 0.70003800 0.90480700 1.0
Tb Tb4 1 0.12430600 0.04501700 0.75380300 1.0
Tb Tb5 1 0.87569400 0.95498300 0.24619700 1.0
Rh Rh6 1 0.00000000 0.00000000 0.00000000 1.0
Br Br7 1 0.64073700 0.54179500 0.72608200 1.0
Br Br8 1 0.35926300 0.45820500 0.27391800 1.0
Br Br9 1 0.54841900 0.17506600 0.91535600 1.0
Br Br10 1 0.45158100 0.82493400 0.08464400 1.0
Br Br11 1 0.20773100 0.73993400 0.65008400 1.0
Br Br12 1 0.79226900 0.26006600 0.34991600 1.0
Br Br13 1 0.08595800 0.37007700 0.82896000 1.0
Br Br14 1 0.91404200 0.62992300 0.17104000 1.0
Br Br15 1 0.74819100 0.91633700 0.54189200 1.0
Br Br16 1 0.25180900 0.08366300 0.45810800 1.0
| [
[
2.216495461838077,
7.160904376932537,
4.517807778887307
],
[
2.295223789833681,
1.1594786573609321,
0.9392642488525468
],
[
6.316249511094053,
2.4957987357327376,
-0.8899610904251121
],
[
-1.8045302594222952,
5.8245842985607315,
6.3470331181649655
],
... | [
[
7.361733357053247,
0,
-0.9250337516969455
],
[
-2.8500141053814887,
8.320383034293469,
-2.912586050563201
],
[
0,
0,
9.29469183
]
] | [
65,
65,
65,
65,
65,
65,
45,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.928871 | 0 | 0.001773 | 2 | 2 | [
"Br",
"Rh",
"Tb"
] |
mvc-11612 | mvc-11612 | Mn2ZnO4 | # generated using pymatgen
data_Mn2ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07841717
_cell_length_b 6.07841717
_cell_length_c 6.07841717
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2ZnO4
_chemical_formula_sum 'Mn4 Zn2 O8'
_cell_volume 158.80219871
_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
Mn Mn0 1 0.12500000 0.12500000 0.12500000 1
Mn Mn1 1 0.62500000 0.12500000 0.12500000 1
Mn Mn2 1 0.12500000 0.12500000 0.62500000 1
Mn Mn3 1 0.12500000 0.62500000 0.12500000 1
Zn Zn4 1 0.75000000 0.75000000 0.75000000 1
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.88587600 0.34237200 0.88587600 1
O O7 1 0.36412400 0.36412400 0.90762800 1
O O8 1 0.36412400 0.36412400 0.36412400 1
O O9 1 0.90762800 0.36412400 0.36412400 1
O O10 1 0.88587600 0.88587600 0.88587600 1
O O11 1 0.34237200 0.88587600 0.88587600 1
O O12 1 0.36412400 0.90762800 0.36412400 1
O O13 1 0.88587600 0.88587600 0.34237200 1
| # generated using pymatgen
data_Mn2ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59618000
_cell_length_b 8.59618000
_cell_length_c 8.59618000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2ZnO4
_chemical_formula_sum 'Mn16 Zn8 O32'
_cell_volume 635.20879473
_cell_formula_units_Z 8
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 0.12500000 0.12500000 0.62500000 1.0
Mn Mn1 1 0.37500000 0.12500000 0.87500000 1.0
Mn Mn2 1 0.12500000 0.37500000 0.87500000 1.0
Mn Mn3 1 0.37500000 0.37500000 0.62500000 1.0
Mn Mn4 1 0.12500000 0.62500000 0.12500000 1.0
Mn Mn5 1 0.37500000 0.62500000 0.37500000 1.0
Mn Mn6 1 0.12500000 0.87500000 0.37500000 1.0
Mn Mn7 1 0.37500000 0.87500000 0.12500000 1.0
Mn Mn8 1 0.62500000 0.12500000 0.12500000 1.0
Mn Mn9 1 0.87500000 0.12500000 0.37500000 1.0
Mn Mn10 1 0.62500000 0.37500000 0.37500000 1.0
Mn Mn11 1 0.87500000 0.37500000 0.12500000 1.0
Mn Mn12 1 0.62500000 0.62500000 0.62500000 1.0
Mn Mn13 1 0.87500000 0.62500000 0.87500000 1.0
Mn Mn14 1 0.62500000 0.87500000 0.87500000 1.0
Mn Mn15 1 0.87500000 0.87500000 0.62500000 1.0
Zn Zn16 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn17 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn18 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn19 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn20 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn21 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn22 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn23 1 0.00000000 0.00000000 0.00000000 1.0
O O24 1 0.11412400 0.11412400 0.38587600 1.0
O O25 1 0.36412400 0.63587600 0.13587600 1.0
O O26 1 0.36412400 0.36412400 0.86412400 1.0
O O27 1 0.13587600 0.86412400 0.13587600 1.0
O O28 1 0.38587600 0.38587600 0.38587600 1.0
O O29 1 0.11412400 0.38587600 0.11412400 1.0
O O30 1 0.13587600 0.13587600 0.86412400 1.0
O O31 1 0.38587600 0.11412400 0.11412400 1.0
O O32 1 0.11412400 0.61412400 0.88587600 1.0
O O33 1 0.36412400 0.13587600 0.63587600 1.0
O O34 1 0.36412400 0.86412400 0.36412400 1.0
O O35 1 0.13587600 0.36412400 0.63587600 1.0
O O36 1 0.38587600 0.88587600 0.88587600 1.0
O O37 1 0.11412400 0.88587600 0.61412400 1.0
O O38 1 0.13587600 0.63587600 0.36412400 1.0
O O39 1 0.38587600 0.61412400 0.61412400 1.0
O O40 1 0.61412400 0.11412400 0.88587600 1.0
O O41 1 0.86412400 0.63587600 0.63587600 1.0
O O42 1 0.86412400 0.36412400 0.36412400 1.0
O O43 1 0.63587600 0.86412400 0.63587600 1.0
O O44 1 0.88587600 0.38587600 0.88587600 1.0
O O45 1 0.61412400 0.38587600 0.61412400 1.0
O O46 1 0.63587600 0.13587600 0.36412400 1.0
O O47 1 0.88587600 0.11412400 0.61412400 1.0
O O48 1 0.61412400 0.61412400 0.38587600 1.0
O O49 1 0.86412400 0.13587600 0.13587600 1.0
O O50 1 0.86412400 0.86412400 0.86412400 1.0
O O51 1 0.63587600 0.36412400 0.13587600 1.0
O O52 1 0.88587600 0.88587600 0.38587600 1.0
O O53 1 0.61412400 0.88587600 0.11412400 1.0
O O54 1 0.63587600 0.63587600 0.86412400 1.0
O O55 1 0.88587600 0.61412400 0.11412400 1.0
| [
[
3.509375789346342,
4.34263098216271,
9.117625754999999
],
[
6.141407631356099,
4.342630982162711,
7.598021462499998
],
[
5.264063684019514,
1.8611275637840188,
9.117625754999997
],
[
6.141407631356099,
4.342630982162711,
10.637230047499997
],
[
1... | [
[
5.264063684019515,
0,
3.039208584999999
],
[
1.75468789467317,
4.963006836757383,
3.039208585
],
[
0,
0,
6.078417169999998
]
] | [
25,
25,
25,
25,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.904358 | 0 | 0.077967 | 227 | 227 | [
"Mn",
"O",
"Zn"
] |
mp-983429 | mp-983429 | PmDyRu2 | # generated using pymatgen
data_PmDyRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87577279
_cell_length_b 4.87577279
_cell_length_c 4.87577279
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmDyRu2
_chemical_formula_sum 'Pm1 Dy1 Ru2'
_cell_volume 81.96253442
_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 0.00000000 0.00000000 0.00000000 1
Dy Dy1 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
| # generated using pymatgen
data_PmDyRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89538401
_cell_length_b 6.89538401
_cell_length_c 6.89538401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmDyRu2
_chemical_formula_sum 'Pm4 Dy4 Ru8'
_cell_volume 327.85013864
_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
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.815028732813954,
1.9905259062077199,
4.875772790000001
],
[
1.407514366406977,
0.9952629531038613,
2.4378863950000014
],
[
4.22254309922093,
2.9857888593115796,
7.3136591850000015
]
] | [
[
4.222543099220929,
0,
2.4378863950000005
],
[
1.4075143664069765,
3.9810518124154397,
2.4378863950000005
],
[
0,
0,
4.87577279
]
] | [
61,
66,
44,
44
] | [
1,
1,
1
] | -0.219281 | 0 | 0.025599 | 225 | 225 | [
"Dy",
"Pm",
"Ru"
] |
mp-1183640 | mp-1183640 | CdHgPd2 | # generated using pymatgen
data_CdHgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66489657
_cell_length_b 4.66489657
_cell_length_c 4.66489657
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdHgPd2
_chemical_formula_sum 'Cd1 Hg1 Pd2'
_cell_volume 71.78125712
_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 0.50000000 0.50000000 0.50000000 1
Hg Hg1 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
| # generated using pymatgen
data_CdHgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59716000
_cell_length_b 6.59716000
_cell_length_c 6.59716000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdHgPd2
_chemical_formula_sum 'Cd4 Hg4 Pd8'
_cell_volume 287.12502800
_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
Cd Cd0 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd3 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg4 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg5 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg6 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.6932792904312617,
1.9044360498932382,
4.66489657
],
[
0,
0,
0
],
[
4.0399189356468925,
2.8566540748398572,
6.997344855000001
],
[
1.3466396452156306,
0.9522180249466182,
2.332448285
]
] | [
[
4.0399189356468925,
0,
2.3324482850000003
],
[
1.346639645215631,
3.8088720997864765,
2.3324482850000003
],
[
0,
0,
4.66489657
]
] | [
48,
80,
46,
46
] | [
1,
1,
1
] | -0.284689 | 0 | 0.005209 | 225 | 225 | [
"Cd",
"Hg",
"Pd"
] |
mp-976277 | mp-976277 | Nd(NiBi)2 | # generated using pymatgen
data_Nd(NiBi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68263700
_cell_length_b 4.68263700
_cell_length_c 10.20726800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(NiBi)2
_chemical_formula_sum 'Nd2 Ni4 Bi4'
_cell_volume 223.81567668
_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
Nd Nd0 1 0.50000000 0.00000000 0.76691000 1
Nd Nd1 1 0.00000000 0.50000000 0.23309000 1
Ni Ni2 1 0.50000000 0.00000000 0.37610200 1
Ni Ni3 1 0.00000000 0.50000000 0.62389800 1
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1
Bi Bi6 1 0.50000000 0.00000000 0.12454400 1
Bi Bi7 1 0.00000000 0.50000000 0.87545600 1
Bi Bi8 1 0.00000000 0.00000000 0.50000000 1
Bi Bi9 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Nd(NiBi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68263700
_cell_length_b 4.68263700
_cell_length_c 10.20726800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(NiBi)2
_chemical_formula_sum 'Nd2 Ni4 Bi4'
_cell_volume 223.81567668
_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
Nd Nd0 1 0.50000000 0.00000000 0.76691000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.23309000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.37610200 1.0
Ni Ni3 1 0.00000000 0.50000000 0.62389800 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi6 1 0.50000000 0.00000000 0.12454400 1.0
Bi Bi7 1 0.00000000 0.50000000 0.87545600 1.0
Bi Bi8 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi9 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.3413185,
0,
7.828055901879999
],
[
-1.4336441034047411e-16,
2.3413185,
2.37921209812
],
[
2.3413185,
0,
3.8389739093359996
],
[
-1.4336441034047411e-16,
2.3413185,
6.3682940906639995
],
[
0,
0,
0
],
[
2.3413185,
2.3413185,
... | [
[
4.682637,
0,
2.8672882068094823e-16
],
[
-2.8672882068094823e-16,
4.682637,
2.8672882068094823e-16
],
[
0,
0,
10.207268
]
] | [
60,
60,
28,
28,
28,
28,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.326808 | 0 | 0.073999 | 129 | 129 | [
"Bi",
"Nd",
"Ni"
] |
mp-13516 | mp-13516 | TmAl3(BO3)4 | # generated using pymatgen
data_TmAl3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91260939
_cell_length_b 5.91260939
_cell_length_c 5.91260903
_cell_angle_alpha 104.33874635
_cell_angle_beta 104.33874635
_cell_angle_gamma 104.33874097
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAl3(BO3)4
_chemical_formula_sum 'Tm1 Al3 B4 O12'
_cell_volume 183.20815383
_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
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.44500000 0.00000000 0.55500000 1
Al Al2 1 0.55500000 0.44500000 0.00000000 1
Al Al3 1 0.00000000 0.55500000 0.44500000 1
B B4 1 0.94418700 0.05581300 0.50000000 1
B B5 1 0.50000000 0.94418700 0.05581300 1
B B6 1 0.05581300 0.50000000 0.94418700 1
B B7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.90762200 0.50000000 0.09237800 1
O O9 1 0.50000000 0.09237800 0.90762200 1
O O10 1 0.09237800 0.90762200 0.50000000 1
O O11 1 0.64869200 0.50000000 0.35130800 1
O O12 1 0.50000000 0.35130800 0.64869200 1
O O13 1 0.35130800 0.64869200 0.50000000 1
O O14 1 0.02871400 0.63100500 0.78175800 1
O O15 1 0.63100500 0.78175800 0.02871400 1
O O16 1 0.78175800 0.02871400 0.63100500 1
O O17 1 0.36899500 0.97128600 0.21824200 1
O O18 1 0.97128600 0.21824200 0.36899500 1
O O19 1 0.21824200 0.36899500 0.97128600 1
| # generated using pymatgen
data_TmAl3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33988003
_cell_length_b 9.33988003
_cell_length_c 7.27533214
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAl3(BO3)4
_chemical_formula_sum 'Tm3 Al9 B12 O36'
_cell_volume 549.62446070
_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
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.66666667 0.33333333 0.33333333 1.0
Tm Tm2 1 0.33333333 0.66666667 0.66666667 1.0
Al Al3 1 0.11166667 0.77833333 0.33333333 1.0
Al Al4 1 0.22166667 0.33333333 0.33333333 1.0
Al Al5 1 0.66666667 0.88833333 0.33333333 1.0
Al Al6 1 0.77833333 0.11166667 0.66666667 1.0
Al Al7 1 0.88833333 0.66666667 0.66666667 1.0
Al Al8 1 0.33333333 0.22166667 0.66666667 1.0
Al Al9 1 0.44500000 0.44500000 0.00000000 1.0
Al Al10 1 0.55500000 1.00000000 0.00000000 1.0
Al Al11 1 0.00000000 0.55500000 0.00000000 1.0
B B12 1 0.44418700 0.00000000 0.50000000 1.0
B B13 1 0.00000000 0.44418700 0.50000000 1.0
B B14 1 0.55581300 0.55581300 0.50000000 1.0
B B15 1 0.00000000 0.00000000 0.50000000 1.0
B B16 1 0.11085367 0.33333333 0.83333333 1.0
B B17 1 0.66666667 0.77752033 0.83333333 1.0
B B18 1 0.22247967 0.88914633 0.83333333 1.0
B B19 1 0.66666667 0.33333333 0.83333333 1.0
B B20 1 0.77752033 0.66666667 0.16666667 1.0
B B21 1 0.33333333 0.11085367 0.16666667 1.0
B B22 1 0.88914633 0.22247967 0.16666667 1.0
B B23 1 0.33333333 0.66666667 0.16666667 1.0
O O24 1 0.40762200 0.40762200 0.50000000 1.0
O O25 1 0.00000000 0.59237800 0.50000000 1.0
O O26 1 0.59237800 0.00000000 0.50000000 1.0
O O27 1 0.14869200 0.14869200 0.50000000 1.0
O O28 1 0.00000000 0.85130800 0.50000000 1.0
O O29 1 0.85130800 0.00000000 0.50000000 1.0
O O30 1 0.54822167 0.69873433 0.48049233 1.0
O O31 1 0.15051267 0.45177833 0.48049233 1.0
O O32 1 0.30126567 0.84948733 0.48049233 1.0
O O33 1 0.84948733 0.30126567 0.51950767 1.0
O O34 1 0.45177833 0.15051267 0.51950767 1.0
O O35 1 0.69873433 0.54822167 0.51950767 1.0
O O36 1 0.07428867 0.74095533 0.83333333 1.0
O O37 1 0.66666667 0.92571133 0.83333333 1.0
O O38 1 0.25904467 0.33333333 0.83333333 1.0
O O39 1 0.81535867 0.48202533 0.83333333 1.0
O O40 1 0.66666667 0.18464133 0.83333333 1.0
O O41 1 0.51797467 0.33333333 0.83333333 1.0
O O42 1 0.21488833 0.03206767 0.81382567 1.0
O O43 1 0.81717933 0.78511167 0.81382567 1.0
O O44 1 0.96793233 0.18282067 0.81382567 1.0
O O45 1 0.51615400 0.63459900 0.85284100 1.0
O O46 1 0.11844500 0.48384600 0.85284100 1.0
O O47 1 0.36540100 0.88155500 0.85284100 1.0
O O48 1 0.74095533 0.07428867 0.16666667 1.0
O O49 1 0.33333333 0.25904467 0.16666667 1.0
O O50 1 0.92571133 0.66666667 0.16666667 1.0
O O51 1 0.48202533 0.81535867 0.16666667 1.0
O O52 1 0.33333333 0.51797467 0.16666667 1.0
O O53 1 0.18464133 0.66666667 0.16666667 1.0
O O54 1 0.88155500 0.36540100 0.14715900 1.0
O O55 1 0.48384600 0.11844500 0.14715900 1.0
O O56 1 0.63459900 0.51615400 0.14715900 1.0
O O57 1 0.18282067 0.96793233 0.18617433 1.0
O O58 1 0.78511167 0.81717933 0.18617433 1.0
O O59 1 0.03206767 0.21488833 0.18617433 1.0
| [
[
0,
0,
0
],
[
-1.0465409543962116,
3.002089047258206,
1.8184340254104134
],
[
2.3401561196541207,
2.407080407261085,
4.448326159838583
],
[
0.6634886793474184,
5.409169454519291,
1.1656092642667526
],
[
5.3034578418331755,
0.3019019747650852,
... | [
[
5.728422599186272,
0,
-1.4642828701614163
],
[
-1.8856593772904717,
5.409169454519291,
-1.4642828701614166
],
[
0,
0,
5.91260903
]
] | [
69,
13,
13,
13,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.253368 | 5.684 | 0.005908 | 155 | 155 | [
"Al",
"B",
"O",
"Tm"
] |
mp-11603 | mp-11603 | KNd2CuS4 | # generated using pymatgen
data_KNd2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25824558
_cell_length_b 7.25824558
_cell_length_c 14.03878100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.40902869
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNd2CuS4
_chemical_formula_sum 'K2 Nd4 Cu2 S8'
_cell_volume 398.37284202
_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 0.10763200 0.89236800 0.25000000 1
K K1 1 0.89236800 0.10763200 0.75000000 1
Nd Nd2 1 0.63461000 0.36539000 0.93747500 1
Nd Nd3 1 0.36539000 0.63461000 0.43747500 1
Nd Nd4 1 0.63461000 0.36539000 0.56252500 1
Nd Nd5 1 0.36539000 0.63461000 0.06252500 1
Cu Cu6 1 0.16239800 0.83760200 0.75000000 1
Cu Cu7 1 0.83760200 0.16239800 0.25000000 1
S S8 1 0.00000000 0.00000000 0.50000000 1
S S9 1 0.00000000 0.00000000 0.00000000 1
S S10 1 0.73723700 0.26276300 0.11510500 1
S S11 1 0.26276300 0.73723700 0.88489500 1
S S12 1 0.57008200 0.42991800 0.75000000 1
S S13 1 0.73723700 0.26276300 0.38489500 1
S S14 1 0.42991800 0.57008200 0.25000000 1
S S15 1 0.26276300 0.73723700 0.61510500 1
| # generated using pymatgen
data_KNd2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07319800
_cell_length_b 13.93332601
_cell_length_c 14.03878100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNd2CuS4
_chemical_formula_sum 'K4 Nd8 Cu4 S16'
_cell_volume 796.74568491
_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 0.39236800 0.75000000 1.0
K K1 1 0.00000000 0.10763200 0.25000000 1.0
K K2 1 0.00000000 0.89236800 0.75000000 1.0
K K3 1 0.50000000 0.60763200 0.25000000 1.0
Nd Nd4 1 0.00000000 0.36539000 0.43747500 1.0
Nd Nd5 1 0.50000000 0.13461000 0.93747500 1.0
Nd Nd6 1 0.00000000 0.36539000 0.06252500 1.0
Nd Nd7 1 0.50000000 0.13461000 0.56252500 1.0
Nd Nd8 1 0.50000000 0.86539000 0.43747500 1.0
Nd Nd9 1 0.00000000 0.63461000 0.93747500 1.0
Nd Nd10 1 0.50000000 0.86539000 0.06252500 1.0
Nd Nd11 1 0.00000000 0.63461000 0.56252500 1.0
Cu Cu12 1 0.50000000 0.33760200 0.25000000 1.0
Cu Cu13 1 0.00000000 0.16239800 0.75000000 1.0
Cu Cu14 1 0.00000000 0.83760200 0.25000000 1.0
Cu Cu15 1 0.50000000 0.66239800 0.75000000 1.0
S S16 1 0.00000000 0.00000000 0.00000000 1.0
S S17 1 0.00000000 0.00000000 0.50000000 1.0
S S18 1 0.00000000 0.26276300 0.61510500 1.0
S S19 1 0.50000000 0.23723700 0.38489500 1.0
S S20 1 0.00000000 0.42991800 0.25000000 1.0
S S21 1 0.00000000 0.26276300 0.88489500 1.0
S S22 1 0.50000000 0.07008200 0.75000000 1.0
S S23 1 0.50000000 0.23723700 0.11510500 1.0
S S24 1 0.50000000 0.50000000 0.00000000 1.0
S S25 1 0.50000000 0.50000000 0.50000000 1.0
S S26 1 0.50000000 0.76276300 0.61510500 1.0
S S27 1 0.00000000 0.73723700 0.38489500 1.0
S S28 1 0.50000000 0.92991800 0.25000000 1.0
S S29 1 0.50000000 0.76276300 0.88489500 1.0
S S30 1 0.00000000 0.57008200 0.75000000 1.0
S S31 1 0.00000000 0.73723700 0.11510500 1.0
| [
[
2.0365990011408313,
5.466991258928936,
10.529085750000002
],
[
7.492726661274429e-16,
1.4996717448442252,
3.50969525
],
[
8.717133106897587e-16,
5.091097989897351,
0.8777747820250015
],
[
2.0365990011408313,
1.875565013875811,
7.897165282025
],
[
... | [
[
4.073198002281661,
0,
1.1538430859874397e-15
],
[
-2.036599001140829,
6.966663003773162,
4.444393608486212e-16
],
[
0,
0,
14.038781
]
] | [
19,
19,
60,
60,
60,
60,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.877385 | 1.0327 | 0 | 63 | 63 | [
"Cu",
"K",
"Nd",
"S"
] |
mp-866219 | mp-866219 | HfSnRu2 | # generated using pymatgen
data_HfSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56098299
_cell_length_b 4.56098299
_cell_length_c 4.56098299
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSnRu2
_chemical_formula_sum 'Hf1 Sn1 Ru2'
_cell_volume 67.09039663
_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
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_HfSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45020400
_cell_length_b 6.45020400
_cell_length_c 6.45020400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSnRu2
_chemical_formula_sum 'Hf4 Sn4 Ru8'
_cell_volume 268.36158681
_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
Hf Hf0 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.6332847570458053,
1.8620135085022578,
4.560982990000001
],
[
0,
0,
0
],
[
3.9499271355687062,
2.7930202627533878,
6.841474485000001
],
[
1.3166423785229033,
0.9310067542511286,
2.280491495000001
]
] | [
[
3.9499271355687062,
0,
2.2804914950000006
],
[
1.3166423785229013,
3.7240270170045173,
2.2804914950000006
],
[
0,
0,
4.560982989999999
]
] | [
72,
50,
44,
44
] | [
1,
1,
1
] | -0.638405 | 0 | 0 | 225 | 225 | [
"Hf",
"Sn",
"Ru"
] |
mp-1216956 | mp-1216956 | TiFe2Bi2PbO9 | # generated using pymatgen
data_TiFe2Bi2PbO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76547100
_cell_length_b 5.40211337
_cell_length_c 8.51321242
_cell_angle_alpha 108.49839637
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFe2Bi2PbO9
_chemical_formula_sum 'Ti1 Fe2 Bi2 Pb1 O9'
_cell_volume 207.83737381
_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 0.52144700 0.16666700 0.33333300 1
Fe Fe1 1 0.50639900 0.50291300 0.00582700 1
Fe Fe2 1 0.50639900 0.83042000 0.66084000 1
Bi Bi3 1 0.93413800 0.99241900 0.98483800 1
Bi Bi4 1 0.93413800 0.34091400 0.68182900 1
Pb Pb5 1 0.96817100 0.66666700 0.33333300 1
O O6 1 0.64700500 0.66666700 0.83333300 1
O O7 1 0.64199000 0.32622400 0.16534900 1
O O8 1 0.64199000 0.00710900 0.50131800 1
O O9 1 0.64199000 0.49421000 0.50131800 1
O O10 1 0.64700500 0.16666700 0.83333300 1
O O11 1 0.64199000 0.83912300 0.16534900 1
O O12 1 0.11913400 0.84561700 0.69123400 1
O O13 1 0.11913400 0.48771600 0.97543300 1
O O14 1 0.15299000 0.16666700 0.33333300 1
| # generated using pymatgen
data_TiFe2Bi2PbO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40211337
_cell_length_b 16.14671264
_cell_length_c 4.76547100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFe2Bi2PbO9
_chemical_formula_sum 'Ti2 Fe4 Bi4 Pb2 O18'
_cell_volume 415.67474740
_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 0.50000000 0.00000000 0.52144700 1.0
Ti Ti1 1 0.00000000 0.50000000 0.52144700 1.0
Fe Fe2 1 0.00000000 0.83624683 0.50639900 1.0
Fe Fe3 1 0.00000000 0.16375317 0.50639900 1.0
Fe Fe4 1 0.50000000 0.33624683 0.50639900 1.0
Fe Fe5 1 0.50000000 0.66375317 0.50639900 1.0
Bi Bi6 1 0.00000000 0.32575233 0.93413800 1.0
Bi Bi7 1 0.50000000 0.17424767 0.93413800 1.0
Bi Bi8 1 0.50000000 0.82575233 0.93413800 1.0
Bi Bi9 1 0.00000000 0.67424767 0.93413800 1.0
Pb Pb10 1 0.00000000 0.00000000 0.96817100 1.0
Pb Pb11 1 0.50000000 0.50000000 0.96817100 1.0
O O12 1 0.75000000 0.25000000 0.64700500 1.0
O O13 1 0.74354917 0.91600783 0.64199000 1.0
O O14 1 0.25645083 0.08399217 0.64199000 1.0
O O15 1 0.74354917 0.08399217 0.64199000 1.0
O O16 1 0.25000000 0.25000000 0.64700500 1.0
O O17 1 0.25645083 0.91600783 0.64199000 1.0
O O18 1 0.00000000 0.17895033 0.11913400 1.0
O O19 1 0.50000000 0.32104967 0.11913400 1.0
O O20 1 0.50000000 0.00000000 0.15299000 1.0
O O21 1 0.25000000 0.75000000 0.64700500 1.0
O O22 1 0.24354917 0.41600783 0.64199000 1.0
O O23 1 0.75645083 0.58399217 0.64199000 1.0
O O24 1 0.24354917 0.58399217 0.64199000 1.0
O O25 1 0.75000000 0.75000000 0.64700500 1.0
O O26 1 0.75645083 0.41600783 0.64199000 1.0
O O27 1 0.50000000 0.67895033 0.11913400 1.0
O O28 1 0.00000000 0.82104967 0.11913400 1.0
O O29 1 0.00000000 0.50000000 0.15299000 1.0
| [
[
2.484940556537,
0.8538350194349223,
2.552074845061542
],
[
2.413229748929,
2.576423233927983,
-0.8123724835030249
],
[
2.4132297489289996,
4.254241552551784,
4.202554383649856
],
[
4.451607548998,
5.0841624085907,
6.683156375924216
],
[
4.4516075... | [
[
4.765471,
0,
2.918009403289768e-16
],
[
-3.136932696787293e-16,
5.122999870609792,
-1.713972341686067
],
[
0,
0,
8.51321242
]
] | [
22,
26,
26,
83,
83,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.000634 | 1.7652 | 0.029159 | 35 | 35 | [
"Bi",
"Fe",
"O",
"Pb",
"Ti"
] |
mp-1094239 | mp-1094239 | MgSn2 | # generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94339099
_cell_length_b 5.94339099
_cell_length_c 8.02933055
_cell_angle_alpha 68.45982877
_cell_angle_beta 68.45982877
_cell_angle_gamma 36.30724927
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn2
_chemical_formula_sum 'Mg2 Sn4'
_cell_volume 154.89728958
_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 0.81129400 0.81129400 0.63893700 1
Mg Mg1 1 0.18870600 0.18870600 0.36106300 1
Sn Sn2 1 0.14417700 0.14417700 0.96662300 1
Sn Sn3 1 0.52867300 0.52867300 0.68642000 1
Sn Sn4 1 0.47132700 0.47132700 0.31358000 1
Sn Sn5 1 0.85582300 0.85582300 0.03337700 1
| # generated using pymatgen
data_MgSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29511200
_cell_length_b 3.70351600
_cell_length_c 8.02933055
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.72981248
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn2
_chemical_formula_sum 'Mg4 Sn8'
_cell_volume 309.79457903
_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 0.18870600 0.00000000 0.63893700 1.0
Mg Mg1 1 0.31129400 0.50000000 0.36106300 1.0
Mg Mg2 1 0.68870600 0.50000000 0.63893700 1.0
Mg Mg3 1 0.81129400 0.00000000 0.36106300 1.0
Sn Sn4 1 0.35582300 0.50000000 0.96662300 1.0
Sn Sn5 1 0.47132700 0.00000000 0.68642000 1.0
Sn Sn6 1 0.02867300 0.50000000 0.31358000 1.0
Sn Sn7 1 0.14417700 0.00000000 0.03337700 1.0
Sn Sn8 1 0.85582300 0.00000000 0.96662300 1.0
Sn Sn9 1 0.97132700 0.50000000 0.68642000 1.0
Sn Sn10 1 0.52867300 0.00000000 0.31358000 1.0
Sn Sn11 1 0.64417700 0.50000000 0.03337700 1.0
| [
[
-1.3126109295210964e-15,
1.9659205411441751,
4.3066718228853444
],
[
1.8517579999190772,
3.2430302636637647,
1.5405220946281313
],
[
1.8517579999190776,
3.70692900443835,
6.208426778270146
],
[
-1.077568842335799e-15,
4.910238311955424,
3.454493250971049... | [
[
3.7035159998381553,
0,
2.267749507396403e-16
],
[
-1.8517579999190779,
5.208950804807938,
-2.1821366324865212
],
[
0,
0,
8.02933055
]
] | [
12,
12,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.021704 | 0 | 0.071865 | 12 | 12 | [
"Mg",
"Sn"
] |
mp-1080127 | mp-1080127 | YbCdPb | # generated using pymatgen
data_YbCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80256654
_cell_length_b 7.80256654
_cell_length_c 4.79310700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000462
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCdPb
_chemical_formula_sum 'Yb3 Cd3 Pb3'
_cell_volume 252.71015737
_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
Yb Yb0 1 0.42622700 0.42622700 0.50000000 1
Yb Yb1 1 0.57377300 0.00000000 0.50000000 1
Yb Yb2 1 0.00000000 0.57377300 0.50000000 1
Cd Cd3 1 0.75037700 0.75037700 0.00000000 1
Cd Cd4 1 0.24962300 0.00000000 0.00000000 1
Cd Cd5 1 0.00000000 0.24962300 0.00000000 1
Pb Pb6 1 0.66666700 0.33333300 0.00000000 1
Pb Pb7 1 0.33333300 0.66666700 0.00000000 1
Pb Pb8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_YbCdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80256654
_cell_length_b 7.80256654
_cell_length_c 4.79310700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCdPb
_chemical_formula_sum 'Yb3 Cd3 Pb3'
_cell_volume 252.71016882
_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
Yb Yb0 1 0.42622700 0.42622700 0.50000000 1.0
Yb Yb1 1 0.57377300 0.00000000 0.50000000 1.0
Yb Yb2 1 0.00000000 0.57377300 0.50000000 1.0
Cd Cd3 1 0.75037700 0.75037700 0.00000000 1.0
Cd Cd4 1 0.24962300 0.00000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.24962300 0.00000000 1.0
Pb Pb6 1 0.66666667 0.33333333 0.00000000 1.0
Pb Pb7 1 0.33333333 0.66666667 0.00000000 1.0
Pb Pb8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.3965535000000013,
3.8771106915916977,
5.564115846950062
],
[
2.396553500000001,
2.8801098321898286,
1.662832496557681
],
[
2.3965535,
6.784228100698749e-16,
4.4769020113554205
],
[
4.793107000000001,
1.6867576588079165,
6.828716642303166
],
[
4... | [
[
4.793107,
0,
2.9349315727603863e-16
],
[
2.5870482989096724e-15,
6.757220523781528,
-3.901282725136837
],
[
0,
0,
7.80256654
]
] | [
70,
70,
70,
48,
48,
48,
82,
82,
82
] | [
1,
1,
1
] | -0.402999 | 0 | 0 | 189 | 189 | [
"Cd",
"Pb",
"Yb"
] |
mp-979273 | mp-979273 | TePd3 | # generated using pymatgen
data_TePd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88582463
_cell_length_b 4.88582463
_cell_length_c 4.88582463
_cell_angle_alpha 128.84215851
_cell_angle_beta 128.84215851
_cell_angle_gamma 75.26468024
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePd3
_chemical_formula_sum 'Te1 Pd3'
_cell_volume 68.87178035
_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
Te Te0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.75000000 0.25000000 0.50000000 1
Pd Pd2 1 0.25000000 0.75000000 0.50000000 1
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_TePd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21894800
_cell_length_b 4.21894800
_cell_length_c 7.73861000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePd3
_chemical_formula_sum 'Te2 Pd6'
_cell_volume 137.74356088
_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 0.00000000 1.0
Te Te1 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd3 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd4 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd5 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd6 1 0.50000000 0.00000000 0.25000000 1.0
Pd Pd7 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.636112349516537,
0.9260551686607208,
0.6213649216694428
],
[
0.29742715866298797,
2.7781655059821633,
0.6213649213023471
],
[
1.4667697540897622,
1.8521103373214418,
-1.821547393514105
]
] | [
[
3.805454944943311,
0,
-1.8215473931470092
],
[
-0.8719154367637864,
3.704220674642884,
-1.821547393881201
],
[
0,
0,
4.88582463
]
] | [
52,
46,
46,
46
] | [
1,
1,
1
] | -0.226435 | 0 | 0.067971 | 139 | 139 | [
"Te",
"Pd"
] |
mp-867140 | mp-867140 | SmZn2Ag | # generated using pymatgen
data_SmZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80846188
_cell_length_b 4.80846188
_cell_length_c 4.80846188
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZn2Ag
_chemical_formula_sum 'Sm1 Zn2 Ag1'
_cell_volume 78.61465875
_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 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_SmZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80019200
_cell_length_b 6.80019200
_cell_length_c 6.80019200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZn2Ag
_chemical_formula_sum 'Sm4 Zn8 Ag4'
_cell_volume 314.45863566
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn5 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn6 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn7 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
4.164250141209081,
2.9445695134059786,
7.212692820000001
],
[
1.3880833804030268,
0.9815231711353263,
2.40423094
],
[
2.776166760806054,
1.9630463422706521,
4.808461879999999
]
] | [
[
4.164250141209081,
0,
2.4042309400000006
],
[
1.388083380403026,
3.926092684541305,
2.40423094
],
[
0,
0,
4.808461879999999
]
] | [
62,
30,
30,
47
] | [
1,
1,
1
] | -0.299107 | 0 | 0.021872 | 225 | 225 | [
"Ag",
"Sm",
"Zn"
] |
mp-23667 | mp-23667 | RbP(HO2)2 | # generated using pymatgen
data_RbP(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79098956
_cell_length_b 6.65356087
_cell_length_c 6.60119496
_cell_angle_alpha 71.99919188
_cell_angle_beta 54.31196333
_cell_angle_gamma 53.68884479
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbP(HO2)2
_chemical_formula_sum 'Rb2 P2 H4 O8'
_cell_volume 223.61235903
_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
Rb Rb0 1 0.73392000 0.76608000 0.76608000 1
Rb Rb1 1 0.48392000 0.51608000 0.51608000 1
P P2 1 0.25111900 0.24888100 0.24888100 1
P P3 1 0.00111900 0.99888100 0.99888100 1
H H4 1 0.25106900 0.60287500 0.16011700 1
H H5 1 0.98593900 0.16011700 0.60287500 1
H H6 1 0.64712500 0.99893100 0.26406100 1
H H7 1 0.08988300 0.26406100 0.99893100 1
O O8 1 0.95628500 0.26710100 0.99290000 1
O O9 1 0.78371500 0.99290000 0.26710100 1
O O10 1 0.98289900 0.29371500 0.46628500 1
O O11 1 0.25710000 0.46628500 0.29371500 1
O O12 1 0.25188400 0.79682300 0.97862300 1
O O13 1 0.97267000 0.97862300 0.79682300 1
O O14 1 0.45317700 0.99811600 0.27733000 1
O O15 1 0.27137700 0.27733000 0.99811600 1
| # generated using pymatgen
data_RbP(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36832800
_cell_length_b 10.95494601
_cell_length_c 11.08094000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbP(HO2)2
_chemical_formula_sum 'Rb8 P8 H16 O32'
_cell_volume 894.44943753
_cell_formula_units_Z 8
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 0.73392000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.48392000 0.00000000 0.00000000 1.0
Rb Rb2 1 0.23392000 0.25000000 0.75000000 1.0
Rb Rb3 1 0.98392000 0.00000000 0.50000000 1.0
Rb Rb4 1 0.23392000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.98392000 0.50000000 0.00000000 1.0
Rb Rb6 1 0.73392000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.48392000 0.50000000 0.50000000 1.0
P P8 1 0.75111900 0.75000000 0.25000000 1.0
P P9 1 0.00111900 0.00000000 0.00000000 1.0
P P10 1 0.25111900 0.75000000 0.75000000 1.0
P P11 1 0.50111900 0.00000000 0.50000000 1.0
P P12 1 0.25111900 0.25000000 0.25000000 1.0
P P13 1 0.50111900 0.50000000 0.00000000 1.0
P P14 1 0.75111900 0.25000000 0.75000000 1.0
P P15 1 0.00111900 0.50000000 0.50000000 1.0
H H16 1 0.11850400 0.29440700 0.42697200 1.0
H H17 1 0.61850400 0.70559300 0.07302800 1.0
H H18 1 0.36850400 0.04440700 0.32302800 1.0
H H19 1 0.86850400 0.95559300 0.17697200 1.0
H H20 1 0.61850400 0.29440700 0.92697200 1.0
H H21 1 0.11850400 0.70559300 0.57302800 1.0
H H22 1 0.86850400 0.04440700 0.82302800 1.0
H H23 1 0.36850400 0.95559300 0.67697200 1.0
H H24 1 0.61850400 0.79440700 0.42697200 1.0
H H25 1 0.11850400 0.20559300 0.07302800 1.0
H H26 1 0.86850400 0.54440700 0.32302800 1.0
H H27 1 0.36850400 0.45559300 0.17697200 1.0
H H28 1 0.11850400 0.79440700 0.92697200 1.0
H H29 1 0.61850400 0.20559300 0.57302800 1.0
H H30 1 0.36850400 0.54440700 0.82302800 1.0
H H31 1 0.86850400 0.45559300 0.67697200 1.0
O O32 1 0.86999950 0.02540750 0.11169300 1.0
O O33 1 0.86999950 0.47459250 0.38830700 1.0
O O34 1 0.61999950 0.77540750 0.13830700 1.0
O O35 1 0.11999950 0.22459250 0.36169300 1.0
O O36 1 0.61227700 0.38474650 0.02435350 1.0
O O37 1 0.61227700 0.11525350 0.47564650 1.0
O O38 1 0.36227700 0.13474650 0.22564650 1.0
O O39 1 0.86227700 0.86525350 0.27435350 1.0
O O40 1 0.36999950 0.02540750 0.61169300 1.0
O O41 1 0.36999950 0.47459250 0.88830700 1.0
O O42 1 0.11999950 0.77540750 0.63830700 1.0
O O43 1 0.61999950 0.22459250 0.86169300 1.0
O O44 1 0.11227700 0.38474650 0.52435350 1.0
O O45 1 0.11227700 0.11525350 0.97564650 1.0
O O46 1 0.86227700 0.13474650 0.72564650 1.0
O O47 1 0.36227700 0.86525350 0.77435350 1.0
O O48 1 0.36999950 0.52540750 0.11169300 1.0
O O49 1 0.36999950 0.97459250 0.38830700 1.0
O O50 1 0.11999950 0.27540750 0.13830700 1.0
O O51 1 0.61999950 0.72459250 0.36169300 1.0
O O52 1 0.11227700 0.88474650 0.02435350 1.0
O O53 1 0.11227700 0.61525350 0.47564650 1.0
O O54 1 0.86227700 0.63474650 0.22564650 1.0
O O55 1 0.36227700 0.36525350 0.27435350 1.0
O O56 1 0.86999950 0.52540750 0.61169300 1.0
O O57 1 0.86999950 0.97459250 0.88830700 1.0
O O58 1 0.61999950 0.27540750 0.63830700 1.0
O O59 1 0.11999950 0.72459250 0.86169300 1.0
O O60 1 0.61227700 0.88474650 0.52435350 1.0
O O61 1 0.61227700 0.61525350 0.97564650 1.0
O O62 1 0.36227700 0.63474650 0.72564650 1.0
O O63 1 0.86227700 0.36525350 0.77435350 1.0
| [
[
3.840387950138646,
1.252224309082163,
1.3524158943126123
],
[
1.4509068426638814,
2.590528332981535,
4.679196329570918
],
[
-0.8870075868744964,
4.020902320509087,
1.2822450076353942
],
[
0.003355027188256476,
0.005990248810974078,
-0.004565452803644456
... | [
[
6.278080708361542,
0,
-2.039969975335883
],
[
-3.2798437215375174,
5.353216095597484,
-2.0399699743026516
],
[
0,
0,
6.653560869999999
]
] | [
37,
37,
15,
15,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.189048 | 5.237 | 0 | 43 | 43 | [
"H",
"O",
"P",
"Rb"
] |
mp-1206055 | mp-1206055 | NdSi2Ag | # generated using pymatgen
data_NdSi2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23599200
_cell_length_b 4.20863500
_cell_length_c 9.10099686
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.45734034
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSi2Ag
_chemical_formula_sum 'Nd2 Si4 Ag2'
_cell_volume 157.79541402
_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
Nd Nd0 1 0.59613700 0.25000000 0.19227400 1
Nd Nd1 1 0.40386300 0.75000000 0.80772600 1
Si Si2 1 0.96678100 0.25000000 0.93356300 1
Si Si3 1 0.03321900 0.75000000 0.06643700 1
Si Si4 1 0.83573700 0.25000000 0.67147500 1
Si Si5 1 0.16426300 0.75000000 0.32852500 1
Ag Ag6 1 0.25176000 0.25000000 0.50352100 1
Ag Ag7 1 0.74824000 0.75000000 0.49647900 1
| # generated using pymatgen
data_NdSi2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23599200
_cell_length_b 17.70223001
_cell_length_c 4.20863500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSi2Ag
_chemical_formula_sum 'Nd4 Si8 Ag4'
_cell_volume 315.59082814
_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
Nd Nd0 1 0.00000000 0.40386300 0.75000000 1.0
Nd Nd1 1 0.50000000 0.09613700 0.25000000 1.0
Nd Nd2 1 0.50000000 0.90386300 0.75000000 1.0
Nd Nd3 1 0.00000000 0.59613700 0.25000000 1.0
Si Si4 1 0.00000000 0.03321850 0.75000000 1.0
Si Si5 1 0.50000000 0.46678150 0.25000000 1.0
Si Si6 1 0.00000000 0.16426250 0.75000000 1.0
Si Si7 1 0.50000000 0.33573750 0.25000000 1.0
Si Si8 1 0.50000000 0.53321850 0.75000000 1.0
Si Si9 1 0.00000000 0.96678150 0.25000000 1.0
Si Si10 1 0.50000000 0.66426250 0.75000000 1.0
Si Si11 1 0.00000000 0.83573750 0.25000000 1.0
Ag Ag12 1 0.50000000 0.24823950 0.75000000 1.0
Ag Ag13 1 0.00000000 0.25176050 0.25000000 1.0
Ag Ag14 1 0.00000000 0.74823950 0.75000000 1.0
Ag Ag15 1 0.50000000 0.75176050 0.25000000 1.0
| [
[
3.15647625,
1.6637888797938145,
6.952981363111923
],
[
1.0521587500000003,
2.455897448970679,
1.1622098483675711
],
[
3.15647625,
0.1368518601552277,
0.5718954505496172
],
[
1.0521587500000003,
3.982834468609266,
7.543295760929878
],
[
3.15647625... | [
[
4.208635,
0,
2.5770456907647604e-16
],
[
-2.522580338006274e-16,
4.119686328764494,
-0.9858056485205055
],
[
0,
0,
9.10099686
]
] | [
60,
60,
14,
14,
14,
14,
47,
47
] | [
1,
1,
1
] | -0.50879 | 0 | 0 | 63 | 63 | [
"Ag",
"Nd",
"Si"
] |
mp-1187712 | mp-1187712 | TmZr3 | # generated using pymatgen
data_TmZr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63344622
_cell_length_b 6.63344622
_cell_length_c 5.20788100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000215
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZr3
_chemical_formula_sum 'Tm2 Zr6'
_cell_volume 198.45868016
_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 0.33333300 0.66666700 0.75000000 1
Tm Tm1 1 0.66666700 0.33333300 0.25000000 1
Zr Zr2 1 0.16242800 0.32485600 0.25000000 1
Zr Zr3 1 0.67514400 0.83757200 0.25000000 1
Zr Zr4 1 0.16242800 0.83757200 0.25000000 1
Zr Zr5 1 0.83757200 0.67514400 0.75000000 1
Zr Zr6 1 0.32485600 0.16242800 0.75000000 1
Zr Zr7 1 0.83757200 0.16242800 0.75000000 1
| # generated using pymatgen
data_TmZr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63344622
_cell_length_b 6.63344622
_cell_length_c 5.20788100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZr3
_chemical_formula_sum 'Tm2 Zr6'
_cell_volume 198.45868471
_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 0.33333333 0.66666667 0.75000000 1.0
Tm Tm1 1 0.66666667 0.33333333 0.25000000 1.0
Zr Zr2 1 0.16242800 0.32485600 0.25000000 1.0
Zr Zr3 1 0.67514400 0.83757200 0.25000000 1.0
Zr Zr4 1 0.16242800 0.83757200 0.25000000 1.0
Zr Zr5 1 0.83757200 0.67514400 0.75000000 1.0
Zr Zr6 1 0.32485600 0.16242800 0.75000000 1.0
Zr Zr7 1 0.83757200 0.16242800 0.75000000 1.0
| [
[
1.3019702500000017,
3.8298218777994784,
1.4371245581099762e-7
],
[
3.905910750000001,
1.9149109388997392,
3.3167231818562284
],
[
3.905910750000002,
4.8116273547483965,
-1.700536825512466
],
[
3.905910750000001,
1.8662109239016402,
7.002878071403156e-8
... | [
[
5.207881,
0,
3.1889073984951586e-16
],
[
2.199410424571307e-15,
5.744732816699217,
-3.316722894431316
],
[
0,
0,
6.63344622
]
] | [
69,
69,
40,
40,
40,
40,
40,
40
] | [
1,
1,
1
] | 0.017269 | 0 | 0.017269 | 194 | 194 | [
"Tm",
"Zr"
] |
mp-12546 | mp-12546 | TiCu3 | # generated using pymatgen
data_TiCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30773800
_cell_length_b 4.43013200
_cell_length_c 5.42695300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCu3
_chemical_formula_sum 'Ti2 Cu6'
_cell_volume 103.56714595
_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 0.50000000 0.66068800 0.50000000 1
Ti Ti1 1 0.00000000 0.33931200 0.00000000 1
Cu Cu2 1 0.00000000 0.83247600 0.74690600 1
Cu Cu3 1 0.50000000 0.16752400 0.75309400 1
Cu Cu4 1 0.50000000 0.68067900 0.00000000 1
Cu Cu5 1 0.00000000 0.31932100 0.50000000 1
Cu Cu6 1 0.50000000 0.16752400 0.24690600 1
Cu Cu7 1 0.00000000 0.83247600 0.25309400 1
| # generated using pymatgen
data_TiCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30773800
_cell_length_b 4.43013200
_cell_length_c 5.42695300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCu3
_chemical_formula_sum 'Ti2 Cu6'
_cell_volume 103.56714595
_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 0.50000000 0.33931200 0.50000000 1.0
Ti Ti1 1 0.00000000 0.66068800 0.00000000 1.0
Cu Cu2 1 0.00000000 0.16752400 0.74690600 1.0
Cu Cu3 1 0.50000000 0.83247600 0.75309400 1.0
Cu Cu4 1 0.50000000 0.31932100 0.00000000 1.0
Cu Cu5 1 0.00000000 0.68067900 0.50000000 1.0
Cu Cu6 1 0.50000000 0.83247600 0.24690600 1.0
Cu Cu7 1 0.00000000 0.16752400 0.25309400 1.0
| [
[
2.153869,
2.9269350508160006,
2.7134765000000005
],
[
-9.204426661531262e-17,
1.503196949184,
9.204426661531262e-17
],
[
-2.2582355735974264e-16,
3.687978566832,
4.053423757418
],
[
2.153869,
0.7421534331680001,
4.087005742582001
],
[
2.153869,
... | [
[
4.307738,
0,
2.63772877663271e-16
],
[
-2.7126734868001315e-16,
4.430132,
2.7126734868001315e-16
],
[
0,
0,
5.426953
]
] | [
22,
22,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.09325 | 0 | 0.000705 | 59 | 59 | [
"Ti",
"Cu"
] |
mp-22075 | mp-22075 | In7Pt3 | # generated using pymatgen
data_In7Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31642463
_cell_length_b 8.31642463
_cell_length_c 8.31642463
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural In7Pt3
_chemical_formula_sum 'In14 Pt6'
_cell_volume 442.78008309
_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 0.75000000 0.25000000 0.50000000 1
In In1 1 0.75000000 0.50000000 0.25000000 1
In In2 1 0.50000000 0.25000000 0.75000000 1
In In3 1 0.25000000 0.50000000 0.75000000 1
In In4 1 0.25000000 0.75000000 0.50000000 1
In In5 1 0.50000000 0.75000000 0.25000000 1
In In6 1 0.00000000 0.00000000 0.32620900 1
In In7 1 0.00000000 0.32620900 0.00000000 1
In In8 1 0.32620900 0.00000000 0.00000000 1
In In9 1 0.67379100 0.67379100 0.67379100 1
In In10 1 0.00000000 0.00000000 0.67379100 1
In In11 1 0.00000000 0.67379100 0.00000000 1
In In12 1 0.67379100 0.00000000 0.00000000 1
In In13 1 0.32620900 0.32620900 0.32620900 1
Pt Pt14 1 0.65558500 0.65558500 0.00000000 1
Pt Pt15 1 0.34441500 0.00000000 0.34441500 1
Pt Pt16 1 0.00000000 0.34441500 0.34441500 1
Pt Pt17 1 0.34441500 0.34441500 0.00000000 1
Pt Pt18 1 0.65558500 0.00000000 0.65558500 1
Pt Pt19 1 0.00000000 0.65558500 0.65558500 1
| # generated using pymatgen
data_In7Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60298000
_cell_length_b 9.60298000
_cell_length_c 9.60298000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In7Pt3
_chemical_formula_sum 'In28 Pt12'
_cell_volume 885.56016568
_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
In In0 1 0.50000000 0.00000000 0.75000000 1.0
In In1 1 0.25000000 0.00000000 0.50000000 1.0
In In2 1 0.50000000 0.25000000 0.00000000 1.0
In In3 1 0.25000000 0.50000000 0.00000000 1.0
In In4 1 0.00000000 0.50000000 0.75000000 1.0
In In5 1 0.00000000 0.25000000 0.50000000 1.0
In In6 1 0.16310450 0.16310450 0.16310450 1.0
In In7 1 0.83689550 0.16310450 0.83689550 1.0
In In8 1 0.16310450 0.83689550 0.83689550 1.0
In In9 1 0.33689550 0.33689550 0.66310450 1.0
In In10 1 0.33689550 0.33689550 0.33689550 1.0
In In11 1 0.66310450 0.33689550 0.66310450 1.0
In In12 1 0.33689550 0.66310450 0.66310450 1.0
In In13 1 0.16310450 0.16310450 0.83689550 1.0
In In14 1 0.00000000 0.50000000 0.25000000 1.0
In In15 1 0.75000000 0.50000000 0.00000000 1.0
In In16 1 0.00000000 0.75000000 0.50000000 1.0
In In17 1 0.75000000 0.00000000 0.50000000 1.0
In In18 1 0.50000000 0.00000000 0.25000000 1.0
In In19 1 0.50000000 0.75000000 0.00000000 1.0
In In20 1 0.66310450 0.66310450 0.66310450 1.0
In In21 1 0.33689550 0.66310450 0.33689550 1.0
In In22 1 0.66310450 0.33689550 0.33689550 1.0
In In23 1 0.83689550 0.83689550 0.16310450 1.0
In In24 1 0.83689550 0.83689550 0.83689550 1.0
In In25 1 0.16310450 0.83689550 0.16310450 1.0
In In26 1 0.83689550 0.16310450 0.16310450 1.0
In In27 1 0.66310450 0.66310450 0.33689550 1.0
Pt Pt28 1 0.00000000 0.00000000 0.34441500 1.0
Pt Pt29 1 0.34441500 0.00000000 0.00000000 1.0
Pt Pt30 1 0.00000000 0.34441500 0.00000000 1.0
Pt Pt31 1 0.00000000 0.00000000 0.65558500 1.0
Pt Pt32 1 0.65558500 0.00000000 0.00000000 1.0
Pt Pt33 1 0.00000000 0.65558500 0.00000000 1.0
Pt Pt34 1 0.50000000 0.50000000 0.84441500 1.0
Pt Pt35 1 0.84441500 0.50000000 0.50000000 1.0
Pt Pt36 1 0.50000000 0.84441500 0.50000000 1.0
Pt Pt37 1 0.50000000 0.50000000 0.15558500 1.0
Pt Pt38 1 0.15558500 0.50000000 0.50000000 1.0
Pt Pt39 1 0.50000000 0.15558500 0.50000000 1.0
| [
[
0.9801000420400846,
5.092749206812474,
-1.3860707718203027
],
[
4.900500210200423,
1.6975830689374918,
1.38607077089849
],
[
0,
3.3951661378749827,
4.158212315
],
[
-0.9801000420400846,
5.092749206812474,
1.3860707718203016
],
[
2.940300126120254... | [
[
7.840800336320677,
0,
-2.772141544562415
],
[
-3.9204001681603384,
6.790332275749965,
-2.772141542718793
],
[
0,
0,
8.31642463
]
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.430605 | 0 | 0 | 229 | 229 | [
"In",
"Pt"
] |
mp-755184 | mp-755184 | Sm2Se2O | # generated using pymatgen
data_Sm2Se2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02295500
_cell_length_b 7.17526800
_cell_length_c 16.45709100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Se2O
_chemical_formula_sum 'Sm8 Se8 O4'
_cell_volume 475.04677280
_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
Sm Sm0 1 0.25000000 0.69819200 0.03827100 1
Sm Sm1 1 0.25000000 0.25887700 0.16148900 1
Sm Sm2 1 0.75000000 0.75887700 0.33851100 1
Sm Sm3 1 0.75000000 0.19819200 0.46172900 1
Sm Sm4 1 0.25000000 0.80180800 0.53827100 1
Sm Sm5 1 0.25000000 0.24112300 0.66148900 1
Sm Sm6 1 0.75000000 0.74112300 0.83851100 1
Sm Sm7 1 0.75000000 0.30180800 0.96172900 1
Se Se8 1 0.75000000 0.00998200 0.09952200 1
Se Se9 1 0.75000000 0.55151900 0.17947800 1
Se Se10 1 0.25000000 0.05151900 0.32052200 1
Se Se11 1 0.25000000 0.50998200 0.40047800 1
Se Se12 1 0.75000000 0.49001800 0.59952200 1
Se Se13 1 0.75000000 0.94848100 0.67947800 1
Se Se14 1 0.25000000 0.44848100 0.82052200 1
Se Se15 1 0.25000000 0.99001800 0.90047800 1
O O16 1 0.25000000 0.37174900 0.03051900 1
O O17 1 0.75000000 0.87174900 0.46948100 1
O O18 1 0.25000000 0.12825100 0.53051900 1
O O19 1 0.75000000 0.62825100 0.96948100 1
| # generated using pymatgen
data_Sm2Se2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02295500
_cell_length_b 7.17526800
_cell_length_c 16.45709100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Se2O
_chemical_formula_sum 'Sm8 Se8 O4'
_cell_volume 475.04677280
_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
Sm Sm0 1 0.25000000 0.69819200 0.03827100 1.0
Sm Sm1 1 0.25000000 0.25887700 0.16148900 1.0
Sm Sm2 1 0.75000000 0.75887700 0.33851100 1.0
Sm Sm3 1 0.75000000 0.19819200 0.46172900 1.0
Sm Sm4 1 0.25000000 0.80180800 0.53827100 1.0
Sm Sm5 1 0.25000000 0.24112300 0.66148900 1.0
Sm Sm6 1 0.75000000 0.74112300 0.83851100 1.0
Sm Sm7 1 0.75000000 0.30180800 0.96172900 1.0
Se Se8 1 0.75000000 0.00998200 0.09952200 1.0
Se Se9 1 0.75000000 0.55151900 0.17947800 1.0
Se Se10 1 0.25000000 0.05151900 0.32052200 1.0
Se Se11 1 0.25000000 0.50998200 0.40047800 1.0
Se Se12 1 0.75000000 0.49001800 0.59952200 1.0
Se Se13 1 0.75000000 0.94848100 0.67947800 1.0
Se Se14 1 0.25000000 0.44848100 0.82052200 1.0
Se Se15 1 0.25000000 0.99001800 0.90047800 1.0
O O16 1 0.25000000 0.37174900 0.03051900 1.0
O O17 1 0.75000000 0.87174900 0.46948100 1.0
O O18 1 0.25000000 0.12825100 0.53051900 1.0
O O19 1 0.75000000 0.62825100 0.96948100 1.0
| [
[
1.0057387499999997,
5.009714715456,
0.6298293296610002
],
[
1.0057387499999997,
1.8575118540360003,
2.6576391684989997
],
[
3.0172162499999993,
5.445145854036,
5.570906331501
],
[
3.0172162499999997,
1.422080715456,
7.598716170338999
],
[
1.00573... | [
[
4.022955,
0,
2.46334948193192e-16
],
[
-4.3935844946122155e-16,
7.175268,
4.3935844946122155e-16
],
[
0,
0,
16.457091
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
34,
34,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.782885 | 1.6797 | 0.013534 | 62 | 62 | [
"O",
"Se",
"Sm"
] |
mp-972396 | mp-972396 | Ti2MnRe | # generated using pymatgen
data_Ti2MnRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32861356
_cell_length_b 4.32861356
_cell_length_c 4.32861356
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2MnRe
_chemical_formula_sum 'Ti2 Mn1 Re1'
_cell_volume 57.34973934
_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 0.25000000 0.25000000 0.25000000 1
Ti Ti1 1 0.75000000 0.75000000 0.75000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ti2MnRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12158400
_cell_length_b 6.12158400
_cell_length_c 6.12158400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2MnRe
_chemical_formula_sum 'Ti8 Mn4 Re4'
_cell_volume 229.39895770
_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 0.75000000 0.25000000 0.75000000 1.0
Ti Ti1 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti2 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti3 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti4 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti5 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn10 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.00000000 0.00000000 1.0
Re Re12 1 0.00000000 0.00000000 0.00000000 1.0
Re Re13 1 0.00000000 0.50000000 0.50000000 1.0
Re Re14 1 0.50000000 0.00000000 0.50000000 1.0
Re Re15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.748689306125796,
2.6507236289230436,
6.4929203399999995
],
[
1.249563102041932,
0.8835745429743479,
2.1643067799999995
],
[
2.499126204083864,
1.7671490859486954,
4.328613559999999
],
[
0,
0,
0
]
] | [
[
3.748689306125797,
0,
2.1643067799999995
],
[
1.249563102041931,
3.5342981718973916,
2.16430678
],
[
0,
0,
4.328613559999999
]
] | [
22,
22,
25,
75
] | [
1,
1,
1
] | -0.299577 | 0 | 0.022899 | 225 | 225 | [
"Ti",
"Mn",
"Re"
] |
mp-1103814 | mp-1103814 | K5(CN2)3 | # generated using pymatgen
data_K5(CN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99635770
_cell_length_b 6.99635770
_cell_length_c 6.99635770
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5(CN2)3
_chemical_formula_sum 'K5 C3 N6'
_cell_volume 263.62957221
_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 0.00000000 0.00000000 1
K K1 1 0.00000000 0.00000000 0.50000000 1
K K2 1 0.00000000 0.50000000 0.00000000 1
K K3 1 0.50000000 0.00000000 0.00000000 1
K K4 1 0.50000000 0.50000000 0.50000000 1
C C5 1 0.50000000 0.00000000 0.50000000 1
C C6 1 0.00000000 0.50000000 0.50000000 1
C C7 1 0.50000000 0.50000000 0.00000000 1
N N8 1 0.34636900 0.00000000 0.34636900 1
N N9 1 0.00000000 0.34636900 0.34636900 1
N N10 1 0.65363100 0.65363100 0.00000000 1
N N11 1 0.65363100 0.00000000 0.65363100 1
N N12 1 0.34636900 0.34636900 0.00000000 1
N N13 1 0.00000000 0.65363100 0.65363100 1
| # generated using pymatgen
data_K5(CN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07869800
_cell_length_b 8.07869800
_cell_length_c 8.07869800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5(CN2)3
_chemical_formula_sum 'K10 C6 N12'
_cell_volume 527.25914506
_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 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.25000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.25000000 0.75000000 1.0
K K3 1 0.25000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.50000000 0.50000000 0.50000000 1.0
K K6 1 0.75000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
K K8 1 0.75000000 0.25000000 0.25000000 1.0
K K9 1 0.75000000 0.75000000 0.25000000 1.0
C C10 1 0.50000000 0.00000000 0.00000000 1.0
C C11 1 0.00000000 0.50000000 0.00000000 1.0
C C12 1 0.00000000 0.00000000 0.50000000 1.0
C C13 1 0.00000000 0.50000000 0.50000000 1.0
C C14 1 0.50000000 0.00000000 0.50000000 1.0
C C15 1 0.50000000 0.50000000 0.00000000 1.0
N N16 1 0.34636900 0.00000000 0.00000000 1.0
N N17 1 0.00000000 0.34636900 0.00000000 1.0
N N18 1 0.00000000 0.00000000 0.34636900 1.0
N N19 1 0.65363100 0.00000000 0.00000000 1.0
N N20 1 0.00000000 0.00000000 0.65363100 1.0
N N21 1 0.00000000 0.65363100 0.00000000 1.0
N N22 1 0.84636900 0.50000000 0.50000000 1.0
N N23 1 0.50000000 0.84636900 0.50000000 1.0
N N24 1 0.50000000 0.50000000 0.84636900 1.0
N N25 1 0.15363100 0.50000000 0.50000000 1.0
N N26 1 0.50000000 0.50000000 0.15363100 1.0
N N27 1 0.50000000 0.15363100 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.6490573247454454,
2.8562510704195354,
1.1660596164081696
],
[
-1.649057324745446,
2.856251070419536,
-1.1660596164081694
],
[
3.2981146494908917,
5.712502140839072,
-1.1660596171836626
],
[
-7.792492767823094e-17,
5.71250214083... | [
[
6.596229298981784,
0,
-2.3321192343673225
],
[
-3.2981146494908926,
5.712502140839072,
-2.3321192328163387
],
[
0,
0,
6.996357699999999
]
] | [
19,
19,
19,
19,
19,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.52435 | 0 | 0.048843 | 229 | 229 | [
"C",
"K",
"N"
] |
mp-998418 | mp-998418 | MgAgF3 | # generated using pymatgen
data_MgAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62783170
_cell_length_b 5.62783170
_cell_length_c 5.62783139
_cell_angle_alpha 59.84229845
_cell_angle_beta 59.84229845
_cell_angle_gamma 59.84230376
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAgF3
_chemical_formula_sum 'Mg2 Ag2 F6'
_cell_volume 125.58887310
_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 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
F F4 1 0.81093900 0.25000000 0.68906100 1
F F5 1 0.68906100 0.81093900 0.25000000 1
F F6 1 0.25000000 0.68906100 0.81093900 1
F F7 1 0.31093900 0.18906100 0.75000000 1
F F8 1 0.18906100 0.75000000 0.31093900 1
F F9 1 0.75000000 0.31093900 0.18906100 1
| # generated using pymatgen
data_MgAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61441170
_cell_length_b 5.61441170
_cell_length_c 13.80172249
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAgF3
_chemical_formula_sum 'Mg6 Ag6 F18'
_cell_volume 376.76663276
_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
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg2 1 0.66666667 0.33333333 0.33333333 1.0
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg4 1 0.33333333 0.66666667 0.66666667 1.0
Mg Mg5 1 0.66666667 0.33333333 0.83333333 1.0
Ag Ag6 1 0.00000000 0.00000000 0.25000000 1.0
Ag Ag7 1 0.66666667 0.33333333 0.08333333 1.0
Ag Ag8 1 0.66666667 0.33333333 0.58333333 1.0
Ag Ag9 1 0.33333333 0.66666667 0.41666667 1.0
Ag Ag10 1 0.33333333 0.66666667 0.91666667 1.0
Ag Ag11 1 0.00000000 0.00000000 0.75000000 1.0
F F12 1 0.56093900 0.56093900 0.25000000 1.0
F F13 1 0.43906100 0.00000000 0.25000000 1.0
F F14 1 0.00000000 0.43906100 0.25000000 1.0
F F15 1 0.22760567 0.33333333 0.08333333 1.0
F F16 1 0.10572767 0.77239433 0.08333333 1.0
F F17 1 0.66666667 0.89427233 0.08333333 1.0
F F18 1 0.22760567 0.89427233 0.58333333 1.0
F F19 1 0.10572767 0.33333333 0.58333333 1.0
F F20 1 0.66666667 0.77239433 0.58333333 1.0
F F21 1 0.89427233 0.66666667 0.41666667 1.0
F F22 1 0.77239433 0.10572767 0.41666667 1.0
F F23 1 0.33333333 0.22760567 0.41666667 1.0
F F24 1 0.89427233 0.22760567 0.91666667 1.0
F F25 1 0.77239433 0.66666667 0.91666667 1.0
F F26 1 0.33333333 0.10572767 0.91666667 1.0
F F27 1 0.56093900 0.00000000 0.75000000 1.0
F F28 1 0.43906100 0.43906100 0.75000000 1.0
F F29 1 0.00000000 0.56093900 0.75000000 1.0
| [
[
0,
0,
0
],
[
3.2466256537588754,
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],
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1.1464911243985196,
2.807213542070781
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4.8699384806383135,
3.439473373195559,
8.421640626212344
],
[
2.5360557109820907,
3.7189374637144437,
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4.866081714919174,
0,
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],
[
1.627169592598577,
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2.800511389141561
],
[
0,
0,
5.62783139
]
] | [
12,
12,
47,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.773122 | 2.1901 | 0.018143 | 167 | 167 | [
"Mg",
"Ag",
"F"
] |
mp-1019 | mp-1019 | YNi2 | # generated using pymatgen
data_YNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07338085
_cell_length_b 5.07338085
_cell_length_c 5.07338085
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNi2
_chemical_formula_sum 'Y2 Ni4'
_cell_volume 92.33734799
_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 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.62500000 0.62500000 0.12500000 1
Ni Ni3 1 0.62500000 0.12500000 0.62500000 1
Ni Ni4 1 0.12500000 0.62500000 0.62500000 1
Ni Ni5 1 0.62500000 0.62500000 0.62500000 1
| # generated using pymatgen
data_YNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17484401
_cell_length_b 7.17484401
_cell_length_c 7.17484401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNi2
_chemical_formula_sum 'Y8 Ni16'
_cell_volume 369.34939276
_cell_formula_units_Z 8
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 0.25000000 0.25000000 0.75000000 1.0
Y Y1 1 0.50000000 0.00000000 0.00000000 1.0
Y Y2 1 0.25000000 0.75000000 0.25000000 1.0
Y Y3 1 0.50000000 0.50000000 0.50000000 1.0
Y Y4 1 0.75000000 0.25000000 0.25000000 1.0
Y Y5 1 0.00000000 0.00000000 0.50000000 1.0
Y Y6 1 0.75000000 0.75000000 0.75000000 1.0
Y Y7 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.12500000 0.87500000 0.87500000 1.0
Ni Ni9 1 0.37500000 0.37500000 0.12500000 1.0
Ni Ni10 1 0.37500000 0.62500000 0.87500000 1.0
Ni Ni11 1 0.12500000 0.12500000 0.12500000 1.0
Ni Ni12 1 0.12500000 0.37500000 0.37500000 1.0
Ni Ni13 1 0.37500000 0.87500000 0.62500000 1.0
Ni Ni14 1 0.37500000 0.12500000 0.37500000 1.0
Ni Ni15 1 0.12500000 0.62500000 0.62500000 1.0
Ni Ni16 1 0.62500000 0.87500000 0.37500000 1.0
Ni Ni17 1 0.87500000 0.37500000 0.62500000 1.0
Ni Ni18 1 0.87500000 0.62500000 0.37500000 1.0
Ni Ni19 1 0.62500000 0.12500000 0.62500000 1.0
Ni Ni20 1 0.62500000 0.37500000 0.87500000 1.0
Ni Ni21 1 0.87500000 0.87500000 0.12500000 1.0
Ni Ni22 1 0.87500000 0.12500000 0.87500000 1.0
Ni Ni23 1 0.62500000 0.62500000 0.12500000 1.0
| [
[
4.393676699173489,
3.1067985883269005,
7.610071275
],
[
0,
0,
0
],
[
2.9291177994489916,
3.624598353048051,
5.0733808499999995
],
[
2.196838349586744,
1.5533992941634507,
3.805035637499999
],
[
2.196838349586744,
1.55339929416345,
6.34172... | [
[
4.393676699173489,
0,
2.5366904249999997
],
[
1.4645588997244956,
4.1423981177692015,
2.5366904249999997
],
[
0,
0,
5.07338085
]
] | [
39,
39,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.417366 | 0 | 0.005394 | 227 | 227 | [
"Y",
"Ni"
] |
mvc-13015 | mvc-13015 | Cu3(SnO3)4 | # generated using pymatgen
data_Cu3(SnO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66629117
_cell_length_b 6.66629117
_cell_length_c 6.66629117
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3(SnO3)4
_chemical_formula_sum 'Cu3 Sn4 O12'
_cell_volume 228.05045614
_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 0.50000000 0.50000000 0.00000000 1
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.50000000 1
Sn Sn4 1 0.00000000 0.50000000 0.00000000 1
Sn Sn5 1 0.50000000 0.50000000 0.50000000 1
Sn Sn6 1 0.50000000 0.00000000 0.00000000 1
O O7 1 0.32352400 0.82766700 0.15119100 1
O O8 1 0.67647600 0.17233300 0.84880900 1
O O9 1 0.67647600 0.82766700 0.50414200 1
O O10 1 0.84880900 0.67647600 0.17233300 1
O O11 1 0.82766700 0.15119100 0.32352400 1
O O12 1 0.17233300 0.49585800 0.32352400 1
O O13 1 0.49585800 0.32352400 0.17233300 1
O O14 1 0.17233300 0.84880900 0.67647600 1
O O15 1 0.32352400 0.17233300 0.49585800 1
O O16 1 0.15119100 0.32352400 0.82766700 1
O O17 1 0.82766700 0.50414200 0.67647600 1
O O18 1 0.50414200 0.67647600 0.82766700 1
| # generated using pymatgen
data_Cu3(SnO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69757000
_cell_length_b 7.69757000
_cell_length_c 7.69757000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3(SnO3)4
_chemical_formula_sum 'Cu6 Sn8 O24'
_cell_volume 456.10091290
_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
Cu Cu0 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn6 1 0.25000000 0.75000000 0.25000000 1.0
Sn Sn7 1 0.75000000 0.25000000 0.25000000 1.0
Sn Sn8 1 0.25000000 0.25000000 0.25000000 1.0
Sn Sn9 1 0.25000000 0.25000000 0.75000000 1.0
Sn Sn10 1 0.75000000 0.25000000 0.75000000 1.0
Sn Sn11 1 0.25000000 0.75000000 0.75000000 1.0
Sn Sn12 1 0.75000000 0.75000000 0.75000000 1.0
Sn Sn13 1 0.75000000 0.75000000 0.25000000 1.0
O O14 1 0.82352400 0.50000000 0.32766700 1.0
O O15 1 0.67647600 0.00000000 0.17233300 1.0
O O16 1 0.17647600 0.50000000 0.32766700 1.0
O O17 1 0.17233300 0.67647600 0.00000000 1.0
O O18 1 0.50000000 0.32766700 0.82352400 1.0
O O19 1 0.00000000 0.17233300 0.32352400 1.0
O O20 1 0.17233300 0.32352400 0.00000000 1.0
O O21 1 0.00000000 0.17233300 0.67647600 1.0
O O22 1 0.32352400 0.00000000 0.17233300 1.0
O O23 1 0.32766700 0.82352400 0.50000000 1.0
O O24 1 0.50000000 0.32766700 0.17647600 1.0
O O25 1 0.32766700 0.17647600 0.50000000 1.0
O O26 1 0.32352400 0.00000000 0.82766700 1.0
O O27 1 0.17647600 0.50000000 0.67233300 1.0
O O28 1 0.67647600 0.00000000 0.82766700 1.0
O O29 1 0.67233300 0.17647600 0.50000000 1.0
O O30 1 0.00000000 0.82766700 0.32352400 1.0
O O31 1 0.50000000 0.67233300 0.82352400 1.0
O O32 1 0.67233300 0.82352400 0.50000000 1.0
O O33 1 0.50000000 0.67233300 0.17647600 1.0
O O34 1 0.82352400 0.50000000 0.67233300 1.0
O O35 1 0.82766700 0.32352400 0.00000000 1.0
O O36 1 0.00000000 0.82766700 0.67647600 1.0
O O37 1 0.82766700 0.67647600 0.00000000 1.0
| [
[
-1.5712598975284515,
2.721501973811431,
2.2220970569129683
],
[
1.5712598975284515,
2.721501973811431,
4.444194113087031
],
[
0,
5.443003947622862,
-4.440892098500626e-16
],
[
1.5712598975284515,
2.721501973811431,
1.1110485280870308
],
[
-1.5712... | [
[
6.285039590113806,
0,
-2.222097057651876
],
[
-3.142519795056903,
5.443003947622862,
-2.2220970561740625
],
[
0,
0,
6.66629117
]
] | [
29,
29,
29,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.597511 | 0 | 0.052016 | 204 | 204 | [
"Cu",
"O",
"Sn"
] |
mp-2874 | mp-2874 | In2Si2O7 | # generated using pymatgen
data_In2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51872150
_cell_length_b 5.51872150
_cell_length_c 4.76372237
_cell_angle_alpha 82.19679722
_cell_angle_beta 82.19679722
_cell_angle_gamma 104.98614838
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Si2O7
_chemical_formula_sum 'In2 Si2 O7'
_cell_volume 136.62171779
_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
In In0 1 0.30830200 0.69169800 0.00000000 1
In In1 1 0.69169800 0.30830200 0.00000000 1
Si Si2 1 0.21919300 0.21919300 0.59081100 1
Si Si3 1 0.78080700 0.78080700 0.40918900 1
O O4 1 0.92144600 0.61071100 0.21820400 1
O O5 1 0.38928900 0.07855400 0.78179600 1
O O6 1 0.07855400 0.38928900 0.78179600 1
O O7 1 0.61071100 0.92144600 0.21820400 1
O O8 1 0.00000000 0.00000000 0.50000000 1
O O9 1 0.61034400 0.61034400 0.71586900 1
O O10 1 0.38965600 0.38965600 0.28413100 1
| # generated using pymatgen
data_In2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72022801
_cell_length_b 8.75578001
_cell_length_c 4.76372237
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.88489053
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Si2O7
_chemical_formula_sum 'In4 Si4 O14'
_cell_volume 273.24343606
_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 0.50000000 0.19169800 0.00000000 1.0
In In1 1 0.50000000 0.80830200 0.00000000 1.0
In In2 1 0.00000000 0.69169800 0.00000000 1.0
In In3 1 0.00000000 0.30830200 0.00000000 1.0
Si Si4 1 0.78080700 0.00000000 0.59081100 1.0
Si Si5 1 0.21919300 0.00000000 0.40918900 1.0
Si Si6 1 0.28080700 0.50000000 0.59081100 1.0
Si Si7 1 0.71919300 0.50000000 0.40918900 1.0
O O8 1 0.23392150 0.84463250 0.21820400 1.0
O O9 1 0.76607850 0.84463250 0.78179600 1.0
O O10 1 0.76607850 0.15536750 0.78179600 1.0
O O11 1 0.23392150 0.15536750 0.21820400 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.38965600 0.00000000 0.71586900 1.0
O O14 1 0.61034400 0.00000000 0.28413100 1.0
O O15 1 0.73392150 0.34463250 0.21820400 1.0
O O16 1 0.26607850 0.34463250 0.78179600 1.0
O O17 1 0.26607850 0.65536750 0.78179600 1.0
O O18 1 0.73392150 0.65536750 0.21820400 1.0
O O19 1 0.50000000 0.50000000 0.50000000 1.0
O O20 1 0.88965600 0.50000000 0.71586900 1.0
O O21 1 0.11034400 0.50000000 0.28413100 1.0
| [
[
4.061219132448016,
3.62820262411776,
0.06756218536252169
],
[
4.426154410068461,
1.617153910262504,
2.730547589964691
],
[
1.7225743718243567,
1.1497454348404132,
0.6322099694889961
],
[
2.0451876667548166,
4.095611099539852,
2.8126749370400024
],
[
... | [
[
4.719611503937303,
0,
-0.6467751312017856
],
[
-0.9518494653581298,
5.245356534380265,
-1.4270614622692164
],
[
0,
0,
5.5187215
]
] | [
49,
49,
14,
14,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.685228 | 2.7065 | 0.004626 | 12 | 12 | [
"In",
"Si",
"O"
] |
mp-29417 | mp-29417 | Na3ScBr6 | # generated using pymatgen
data_Na3ScBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40389375
_cell_length_b 7.40389375
_cell_length_c 13.24503400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999775
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3ScBr6
_chemical_formula_sum 'Na6 Sc2 Br12'
_cell_volume 628.78775302
_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 0.66666700 0.33333300 0.46158300 1
Na Na1 1 0.66666700 0.33333300 0.03841700 1
Na Na2 1 0.33333300 0.66666700 0.53841700 1
Na Na3 1 0.33333300 0.66666700 0.96158300 1
Na Na4 1 0.00000000 0.00000000 0.75000000 1
Na Na5 1 0.00000000 0.00000000 0.25000000 1
Sc Sc6 1 0.66666700 0.33333300 0.75000000 1
Sc Sc7 1 0.33333300 0.66666700 0.25000000 1
Br Br8 1 0.36807700 0.31939000 0.86946100 1
Br Br9 1 0.95131300 0.31939000 0.63053900 1
Br Br10 1 0.36807700 0.04868700 0.63053900 1
Br Br11 1 0.68061000 0.63192300 0.63053900 1
Br Br12 1 0.95131300 0.63192300 0.86946100 1
Br Br13 1 0.68061000 0.04868700 0.86946100 1
Br Br14 1 0.31939000 0.36807700 0.36946100 1
Br Br15 1 0.63192300 0.95131300 0.36946100 1
Br Br16 1 0.04868700 0.68061000 0.36946100 1
Br Br17 1 0.63192300 0.68061000 0.13053900 1
Br Br18 1 0.04868700 0.36807700 0.13053900 1
Br Br19 1 0.31939000 0.95131300 0.13053900 1
| # generated using pymatgen
data_Na3ScBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40389375
_cell_length_b 7.40389375
_cell_length_c 13.24503400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3ScBr6
_chemical_formula_sum 'Na6 Sc2 Br12'
_cell_volume 628.78773909
_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 0.66666667 0.33333333 0.46158300 1.0
Na Na1 1 0.66666667 0.33333333 0.03841700 1.0
Na Na2 1 0.33333333 0.66666667 0.53841700 1.0
Na Na3 1 0.33333333 0.66666667 0.96158300 1.0
Na Na4 1 0.00000000 0.00000000 0.75000000 1.0
Na Na5 1 0.00000000 0.00000000 0.25000000 1.0
Sc Sc6 1 0.66666667 0.33333333 0.75000000 1.0
Sc Sc7 1 0.33333333 0.66666667 0.25000000 1.0
Br Br8 1 0.36807700 0.31939000 0.86946100 1.0
Br Br9 1 0.95131300 0.31939000 0.63053900 1.0
Br Br10 1 0.36807700 0.04868700 0.63053900 1.0
Br Br11 1 0.68061000 0.63192300 0.63053900 1.0
Br Br12 1 0.95131300 0.63192300 0.86946100 1.0
Br Br13 1 0.68061000 0.04868700 0.86946100 1.0
Br Br14 1 0.31939000 0.36807700 0.36946100 1.0
Br Br15 1 0.63192300 0.95131300 0.36946100 1.0
Br Br16 1 0.04868700 0.68061000 0.36946100 1.0
Br Br17 1 0.63192300 0.68061000 0.13053900 1.0
Br Br18 1 0.04868700 0.36807700 0.13053900 1.0
Br Br19 1 0.31939000 0.95131300 0.13053900 1.0
| [
[
3.181198267107765e-16,
4.274640001155516,
7.131351471178
],
[
3.181198267107765e-16,
4.274640001155516,
12.736199528822
],
[
3.7019470008985405,
2.1373200005777577,
6.113682528822001
],
[
3.7019470008985405,
2.1373200005777577,
0.5088344711780021
],
... | [
[
7.40389400179708,
0,
2.097352473062196e-15
],
[
-3.701947000898541,
6.411960001733274,
4.533577391082297e-16
],
[
0,
0,
13.245034
]
] | [
11,
11,
11,
11,
11,
11,
21,
21,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.963831 | 3.3749 | 0 | 163 | 163 | [
"Br",
"Na",
"Sc"
] |
mp-1184988 | mp-1184988 | Li2SmAl | # generated using pymatgen
data_Li2SmAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81176407
_cell_length_b 4.81176407
_cell_length_c 4.81176407
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SmAl
_chemical_formula_sum 'Li2 Sm1 Al1'
_cell_volume 78.77673475
_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 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Li2SmAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80486201
_cell_length_b 6.80486201
_cell_length_c 6.80486201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SmAl
_chemical_formula_sum 'Li8 Sm4 Al4'
_cell_volume 315.10693993
_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 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Sm Sm8 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm9 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm10 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm11 1 0.50000000 0.50000000 0.00000000 1.0
Al Al12 1 0.00000000 0.50000000 0.00000000 1.0
Al Al13 1 0.00000000 0.00000000 0.50000000 1.0
Al Al14 1 0.50000000 0.50000000 0.50000000 1.0
Al Al15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.167109921637203,
2.9465916835394097,
7.217646104999999
],
[
1.3890366405457346,
0.9821972278464703,
2.405882035
],
[
0,
0,
0
],
[
2.778073281091469,
1.9643944556929394,
4.811764069999999
]
] | [
[
4.167109921637204,
0,
2.4058820349999994
],
[
1.389036640545734,
3.9287889113858796,
2.4058820349999994
],
[
0,
0,
4.81176407
]
] | [
3,
3,
62,
13
] | [
1,
1,
1
] | -0.184935 | 0.1104 | 0.017407 | 225 | 225 | [
"Al",
"Li",
"Sm"
] |
mp-675778 | mp-675778 | NaY2F7 | # generated using pymatgen
data_NaY2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98732751
_cell_length_b 3.98732751
_cell_length_c 10.90999703
_cell_angle_alpha 79.94006084
_cell_angle_beta 79.94006084
_cell_angle_gamma 59.97067491
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaY2F7
_chemical_formula_sum 'Na1 Y2 F7'
_cell_volume 147.08703110
_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 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.58646900 0.58646900 0.29260400 1
Y Y2 1 0.41353100 0.41353100 0.70739600 1
F F3 1 0.23829100 0.23829100 0.33435200 1
F F4 1 0.06606400 0.06606400 0.75594000 1
F F5 1 0.50000000 0.50000000 0.50000000 1
F F6 1 0.76170900 0.76170900 0.66564800 1
F F7 1 0.64228500 0.64228500 0.09244100 1
F F8 1 0.35771500 0.35771500 0.90755900 1
F F9 1 0.93393600 0.93393600 0.24406000 1
| # generated using pymatgen
data_NaY2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90727400
_cell_length_b 3.98556000
_cell_length_c 10.90999703
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.63471299
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaY2F7
_chemical_formula_sum 'Na2 Y4 F14'
_cell_volume 294.17406252
_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 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.50000000 0.00000000 1.0
Y Y2 1 0.58646900 0.00000000 0.70739600 1.0
Y Y3 1 0.91353100 0.50000000 0.29260400 1.0
Y Y4 1 0.08646900 0.50000000 0.70739600 1.0
Y Y5 1 0.41353100 0.00000000 0.29260400 1.0
F F6 1 0.73829100 0.50000000 0.66564800 1.0
F F7 1 0.56606400 0.50000000 0.24406000 1.0
F F8 1 0.00000000 0.50000000 0.50000000 1.0
F F9 1 0.76170900 0.00000000 0.33435200 1.0
F F10 1 0.64228500 0.00000000 0.90755900 1.0
F F11 1 0.85771500 0.50000000 0.09244100 1.0
F F12 1 0.93393600 0.00000000 0.75594000 1.0
F F13 1 0.23829100 0.00000000 0.66564800 1.0
F F14 1 0.06606400 0.00000000 0.24406000 1.0
F F15 1 0.50000000 0.00000000 0.50000000 1.0
F F16 1 0.26170900 0.50000000 0.33435200 1.0
F F17 1 0.14228500 0.50000000 0.90755900 1.0
F F18 1 0.35771500 0.00000000 0.09244100 1.0
F F19 1 0.43393600 0.50000000 0.75594000 1.0
| [
[
0,
0,
0
],
[
-1.531901426290755e-16,
2.797682753356925,
2.616260343799202
],
[
1.9927800010989878,
0.584993216953554,
7.597236995528372
],
[
1.9927800010989871,
1.77055349102797,
3.28321885188218
],
[
1.9927800010989873,
2.9357297597052954,
... | [
[
3.985560002197975,
0,
2.440451649750734e-16
],
[
-1.9927800010989878,
3.3826759703104785,
-0.6964996906724258
],
[
0,
0,
10.90999703
]
] | [
11,
39,
39,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.120915 | 7.0374 | 0.031428 | 12 | 12 | [
"F",
"Na",
"Y"
] |
mp-1188728 | mp-1188728 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33952844
_cell_length_b 4.33952844
_cell_length_c 44.19828759
_cell_angle_alpha 87.18612788
_cell_angle_beta 87.18612788
_cell_angle_gamma 59.99999325
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd6 I12'
_cell_volume 719.65150623
_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
Cd Cd0 1 0.93056000 0.93056000 0.20832000 1
Cd Cd1 1 0.76389500 0.76389500 0.70831400 1
Cd Cd2 1 0.37499400 0.37499400 0.87501900 1
Cd Cd3 1 0.31945500 0.31945500 0.04163500 1
Cd Cd4 1 0.20832900 0.20832900 0.37501200 1
Cd Cd5 1 0.15278100 0.15278100 0.54165700 1
I I6 1 0.99913000 0.99913000 0.00261000 1
I I7 1 0.88800500 0.88800500 0.33598600 1
I I8 1 0.83246600 0.83246600 0.50260300 1
I I9 1 0.69530800 0.69530800 0.91407700 1
I I10 1 0.63976000 0.63976000 0.08072000 1
I I11 1 0.58420800 0.58420800 0.24737700 1
I I12 1 0.52863600 0.52863600 0.41409100 1
I I13 1 0.47309700 0.47309700 0.58070900 1
I I14 1 0.41754100 0.41754100 0.74737800 1
I I15 1 0.27691100 0.27691100 0.16926800 1
I I16 1 0.11025300 0.11025300 0.66924000 1
I I17 1 0.05467200 0.05467200 0.83598300 1
| # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33952822
_cell_length_b 4.33952822
_cell_length_c 132.38165699
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd18 I36'
_cell_volume 2158.95444222
_cell_formula_units_Z 18
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 0.00000000 0.00000000 0.06944000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.23610467 1.0
Cd Cd2 1 0.33333333 0.66666667 0.29167300 1.0
Cd Cd3 1 0.66666667 0.33333333 0.01387833 1.0
Cd Cd4 1 0.66666667 0.33333333 0.12500400 1.0
Cd Cd5 1 0.66666667 0.33333333 0.18055233 1.0
Cd Cd6 1 0.66666667 0.33333333 0.40277333 1.0
Cd Cd7 1 0.66666667 0.33333333 0.56943800 1.0
Cd Cd8 1 0.00000000 0.00000000 0.62500633 1.0
Cd Cd9 1 0.33333333 0.66666667 0.34721167 1.0
Cd Cd10 1 0.33333333 0.66666667 0.45833733 1.0
Cd Cd11 1 0.33333333 0.66666667 0.51388567 1.0
Cd Cd12 1 0.33333333 0.66666667 0.73610667 1.0
Cd Cd13 1 0.33333333 0.66666667 0.90277133 1.0
Cd Cd14 1 0.66666667 0.33333333 0.95833967 1.0
Cd Cd15 1 0.00000000 0.00000000 0.68054500 1.0
Cd Cd16 1 0.00000000 0.00000000 0.79167067 1.0
Cd Cd17 1 0.00000000 0.00000000 0.84721900 1.0
I I18 1 0.00000000 0.00000000 0.00087000 1.0
I I19 1 0.00000000 0.00000000 0.11199533 1.0
I I20 1 0.00000000 0.00000000 0.16753433 1.0
I I21 1 0.00000000 0.00000000 0.30469233 1.0
I I22 1 0.33333333 0.66666667 0.02690667 1.0
I I23 1 0.33333333 0.66666667 0.08245900 1.0
I I24 1 0.33333333 0.66666667 0.13803033 1.0
I I25 1 0.33333333 0.66666667 0.19356967 1.0
I I26 1 0.33333333 0.66666667 0.24912600 1.0
I I27 1 0.66666667 0.33333333 0.05642267 1.0
I I28 1 0.66666667 0.33333333 0.22308000 1.0
I I29 1 0.66666667 0.33333333 0.27866100 1.0
I I30 1 0.66666667 0.33333333 0.33420333 1.0
I I31 1 0.66666667 0.33333333 0.44532867 1.0
I I32 1 0.66666667 0.33333333 0.50086767 1.0
I I33 1 0.66666667 0.33333333 0.63802567 1.0
I I34 1 0.00000000 0.00000000 0.36024000 1.0
I I35 1 0.00000000 0.00000000 0.41579233 1.0
I I36 1 0.00000000 0.00000000 0.47136367 1.0
I I37 1 0.00000000 0.00000000 0.52690300 1.0
I I38 1 0.00000000 0.00000000 0.58245933 1.0
I I39 1 0.33333333 0.66666667 0.38975600 1.0
I I40 1 0.33333333 0.66666667 0.55641333 1.0
I I41 1 0.33333333 0.66666667 0.61199433 1.0
I I42 1 0.33333333 0.66666667 0.66753667 1.0
I I43 1 0.33333333 0.66666667 0.77866200 1.0
I I44 1 0.33333333 0.66666667 0.83420100 1.0
I I45 1 0.33333333 0.66666667 0.97135900 1.0
I I46 1 0.66666667 0.33333333 0.69357333 1.0
I I47 1 0.66666667 0.33333333 0.74912567 1.0
I I48 1 0.66666667 0.33333333 0.80469700 1.0
I I49 1 0.66666667 0.33333333 0.86023633 1.0
I I50 1 0.66666667 0.33333333 0.91579267 1.0
I I51 1 0.00000000 0.00000000 0.72308933 1.0
I I52 1 0.00000000 0.00000000 0.88974667 1.0
I I53 1 0.00000000 0.00000000 0.94532767 1.0
| [
[
0.45109677474714555,
0.26086025889618697,
35.02048653201037
],
[
1.5337875000241206,
0.8869586899004086,
12.992618671976537
],
[
4.0601697983527485,
2.347915134960695,
5.790241695280077
],
[
4.420962767429386,
2.5565545059116648,
42.648050831498466
],
... | [
[
4.334296187438498,
0,
0.21303436606551546
],
[
2.161913126316487,
3.756628152306849,
0.21303436606551546
],
[
0,
0,
44.19828759
]
] | [
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.831013 | 2.3874 | 0.008096 | 160 | 160 | [
"Cd",
"I"
] |
mp-1025115 | mp-1025115 | CdIBr | # generated using pymatgen
data_CdIBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.36987850
_cell_length_b 14.36987850
_cell_length_c 14.36987930
_cell_angle_alpha 16.88664375
_cell_angle_beta 16.88664375
_cell_angle_gamma 16.88664044
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdIBr
_chemical_formula_sum 'Cd2 I2 Br2'
_cell_volume 218.39956104
_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
Cd Cd0 1 0.28825000 0.28825000 0.28825000 1
Cd Cd1 1 0.78818300 0.78818300 0.78818300 1
I I2 1 0.99612600 0.99612600 0.99612600 1
I I3 1 0.16282200 0.16282200 0.16282200 1
Br Br4 1 0.41885000 0.41885000 0.41885000 1
Br Br5 1 0.58576900 0.58576900 0.58576900 1
| # generated using pymatgen
data_CdIBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21988647
_cell_length_b 4.21988647
_cell_length_c 42.48550826
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdIBr
_chemical_formula_sum 'Cd6 I6 Br6'
_cell_volume 655.19863545
_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
Cd Cd0 1 0.66666667 0.33333333 0.04508333 1.0
Cd Cd1 1 0.00000000 0.00000000 0.21181700 1.0
Cd Cd2 1 0.33333333 0.66666667 0.37841667 1.0
Cd Cd3 1 0.66666667 0.33333333 0.54515033 1.0
Cd Cd4 1 0.00000000 0.00000000 0.71175000 1.0
Cd Cd5 1 0.33333333 0.66666667 0.87848367 1.0
I I6 1 0.00000000 0.00000000 0.00387400 1.0
I I7 1 0.66666667 0.33333333 0.17051133 1.0
I I8 1 0.66666667 0.33333333 0.33720733 1.0
I I9 1 0.33333333 0.66666667 0.50384467 1.0
I I10 1 0.33333333 0.66666667 0.67054067 1.0
I I11 1 0.00000000 0.00000000 0.83717800 1.0
Br Br12 1 0.33333333 0.66666667 0.24781667 1.0
Br Br13 1 0.33333333 0.66666667 0.08089767 1.0
Br Br14 1 0.00000000 0.00000000 0.58115000 1.0
Br Br15 1 0.00000000 0.00000000 0.41423100 1.0
Br Br16 1 0.66666667 0.33333333 0.91448333 1.0
Br Br17 1 0.66666667 0.33333333 0.74756433 1.0
| [
[
1.7915424660885508,
1.0495422054672245,
2.300731881084308
],
[
4.898745240413086,
2.8698398061813473,
10.108087786961917
],
[
6.191160557068252,
3.6269775506096953,
1.401427867684954
],
[
1.0119775452332003,
0.5928484335770493,
7.552454422141575
],
[... | [
[
4.174149982673615,
0,
0.6196109380040011
],
[
2.041088407919796,
3.6410831065645257,
0.6196109380040011
],
[
0,
0,
14.3698793
]
] | [
48,
48,
53,
53,
35,
35
] | [
1,
1,
1
] | -1.019848 | 2.2325 | 0.018977 | 160 | 160 | [
"Br",
"Cd",
"I"
] |
mp-1221898 | mp-1221898 | Mn2GeRu | # generated using pymatgen
data_Mn2GeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17329614
_cell_length_b 4.17329614
_cell_length_c 4.17329614
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2GeRu
_chemical_formula_sum 'Mn2 Ge1 Ru1'
_cell_volume 51.39520621
_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 0.50000000 0.50000000 1
Mn Mn1 1 0.50000000 0.25000000 0.25000000 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_Mn2GeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90193200
_cell_length_b 5.90193200
_cell_length_c 5.90193200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2GeRu
_chemical_formula_sum 'Mn8 Ge4 Ru4'
_cell_volume 205.58082494
_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
Mn Mn0 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn6 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.25000000 0.75000000 0.25000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge9 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge10 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge11 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru12 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru13 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.25000000 0.25000000 1.0
| [
[
2.409453649837026,
1.703741014754438,
4.173296140000001
],
[
3.614180474755539,
2.5556115221316573,
6.259944210000001
],
[
0,
0,
0
],
[
1.204726824918513,
0.8518705073772194,
2.0866480700000007
]
] | [
[
3.6141804747555395,
0,
2.0866480700000007
],
[
1.2047268249185121,
3.407482029508876,
2.086648070000001
],
[
0,
0,
4.17329614
]
] | [
25,
25,
32,
44
] | [
1,
1,
1
] | -0.188877 | 0 | 0 | 216 | 216 | [
"Ge",
"Mn",
"Ru"
] |
mp-568400 | mp-568400 | Sc(AlC)3 | # generated using pymatgen
data_Sc(AlC)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36426032
_cell_length_b 3.36426032
_cell_length_c 16.78558900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000639
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(AlC)3
_chemical_formula_sum 'Sc2 Al6 C6'
_cell_volume 164.53048453
_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 0.00000000 0.00000000 0.00113900 1
Sc Sc1 1 0.00000000 0.00000000 0.50113900 1
Al Al2 1 0.33333300 0.66666700 0.37178600 1
Al Al3 1 0.66666700 0.33333300 0.62997900 1
Al Al4 1 0.66666700 0.33333300 0.87178600 1
Al Al5 1 0.33333300 0.66666700 0.75668100 1
Al Al6 1 0.33333300 0.66666700 0.12997900 1
Al Al7 1 0.66666700 0.33333300 0.25668100 1
C C8 1 0.33333300 0.66666700 0.25010900 1
C C9 1 0.66666700 0.33333300 0.75010900 1
C C10 1 0.66666700 0.33333300 0.41044000 1
C C11 1 0.33333300 0.66666700 0.91044000 1
C C12 1 0.66666700 0.33333300 0.08386600 1
C C13 1 0.33333300 0.66666700 0.58386600 1
| # generated using pymatgen
data_Sc(AlC)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36426032
_cell_length_b 3.36426032
_cell_length_c 16.78558900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(AlC)3
_chemical_formula_sum 'Sc2 Al6 C6'
_cell_volume 164.53049465
_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 0.00000000 0.00000000 0.00113900 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50113900 1.0
Al Al2 1 0.33333333 0.66666667 0.37178600 1.0
Al Al3 1 0.66666667 0.33333333 0.62997900 1.0
Al Al4 1 0.66666667 0.33333333 0.87178600 1.0
Al Al5 1 0.33333333 0.66666667 0.75668100 1.0
Al Al6 1 0.33333333 0.66666667 0.12997900 1.0
Al Al7 1 0.66666667 0.33333333 0.25668100 1.0
C C8 1 0.33333333 0.66666667 0.25010900 1.0
C C9 1 0.66666667 0.33333333 0.75010900 1.0
C C10 1 0.66666667 0.33333333 0.41044000 1.0
C C11 1 0.33333333 0.66666667 0.91044000 1.0
C C12 1 0.66666667 0.33333333 0.08386600 1.0
C C13 1 0.33333333 0.66666667 0.58386600 1.0
| [
[
0,
0,
16.766470214129
],
[
0,
0,
8.373675714129002
],
[
1.6821299975317654,
0.9711783319550122,
10.544942008046002
],
[
-4.558527630359922e-16,
1.942356663910025,
6.211020427369002
],
[
-4.558527630359922e-16,
1.942356663910025,
2.1521475... | [
[
3.364259995063531,
0,
9.530172931916716e-16
],
[
-1.6821299975317663,
2.9135349958650374,
2.0600153161932253e-16
],
[
0,
0,
16.785589
]
] | [
21,
21,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.346502 | 0.1196 | 0.000408 | 186 | 186 | [
"Al",
"C",
"Sc"
] |
mp-20715 | mp-20715 | Pr2InGe2 | # generated using pymatgen
data_Pr2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62124300
_cell_length_b 7.62124300
_cell_length_c 4.40453600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2InGe2
_chemical_formula_sum 'Pr4 In2 Ge4'
_cell_volume 255.83018346
_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
Pr Pr0 1 0.31994200 0.81994200 0.50000000 1
Pr Pr1 1 0.81994200 0.68005800 0.50000000 1
Pr Pr2 1 0.18005800 0.31994200 0.50000000 1
Pr Pr3 1 0.68005800 0.18005800 0.50000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Ge Ge6 1 0.38147900 0.11852100 0.00000000 1
Ge Ge7 1 0.88147900 0.38147900 0.00000000 1
Ge Ge8 1 0.11852100 0.61852100 0.00000000 1
Ge Ge9 1 0.61852100 0.88147900 0.00000000 1
| # generated using pymatgen
data_Pr2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62124300
_cell_length_b 7.62124300
_cell_length_c 4.40453600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2InGe2
_chemical_formula_sum 'Pr4 In2 Ge4'
_cell_volume 255.83018346
_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
Pr Pr0 1 0.81994200 0.31994200 0.50000000 1.0
Pr Pr1 1 0.68005800 0.81994200 0.50000000 1.0
Pr Pr2 1 0.31994200 0.18005800 0.50000000 1.0
Pr Pr3 1 0.18005800 0.68005800 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge6 1 0.11852100 0.38147900 0.00000000 1.0
Ge Ge7 1 0.38147900 0.88147900 0.00000000 1.0
Ge Ge8 1 0.61852100 0.11852100 0.00000000 1.0
Ge Ge9 1 0.88147900 0.61852100 0.00000000 1.0
| [
[
2.2022679999999997,
2.438355727906,
6.248977227906001
],
[
2.2022679999999997,
6.248977227906,
5.182887272094001
],
[
2.202268,
1.372265772094,
2.438355727906
],
[
2.2022679999999997,
5.182887272094,
1.3722657720940004
],
[
0,
0,
0
],
... | [
[
4.404536,
0,
2.6970004570646435e-16
],
[
-4.666665422737085e-16,
7.621243,
4.666665422737085e-16
],
[
0,
0,
7.621243
]
] | [
59,
59,
59,
59,
49,
49,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.73405 | 0 | 0 | 127 | 127 | [
"Ge",
"In",
"Pr"
] |
mp-1104423 | mp-1104423 | Ba2YAg5S6 | # generated using pymatgen
data_Ba2YAg5S6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23072100
_cell_length_b 7.34936399
_cell_length_c 11.26924557
_cell_angle_alpha 94.81523053
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.72803340
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YAg5S6
_chemical_formula_sum 'Ba2 Y1 Ag5 S6'
_cell_volume 334.27619885
_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 0.25140200 0.50280400 0.70360100 1
Ba Ba1 1 0.74859800 0.49719600 0.29639900 1
Y Y2 1 0.50000000 0.00000000 0.50000000 1
Ag Ag3 1 0.01872200 0.03744400 0.25635300 1
Ag Ag4 1 0.98127800 0.96255600 0.74364700 1
Ag Ag5 1 0.35155300 0.70310700 0.03762600 1
Ag Ag6 1 0.64844700 0.29689300 0.96237400 1
Ag Ag7 1 0.00000000 0.00000000 0.00000000 1
S S8 1 0.12529300 0.25058500 0.45441200 1
S S9 1 0.87470700 0.74941500 0.54558800 1
S S10 1 0.15810300 0.31620600 0.10217400 1
S S11 1 0.84189700 0.68379400 0.89782600 1
S S12 1 0.41342200 0.82684400 0.26524500 1
S S13 1 0.58657800 0.17315600 0.73475500 1
| # generated using pymatgen
data_Ba2YAg5S6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.07670400
_cell_length_b 4.23072100
_cell_length_c 11.26924557
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.02854313
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YAg5S6
_chemical_formula_sum 'Ba4 Y2 Ag10 S12'
_cell_volume 668.55239792
_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
Ba Ba0 1 0.74859800 0.00000000 0.29639900 1.0
Ba Ba1 1 0.75140200 0.50000000 0.70360100 1.0
Ba Ba2 1 0.24859800 0.50000000 0.29639900 1.0
Ba Ba3 1 0.25140200 0.00000000 0.70360100 1.0
Y Y4 1 0.00000000 0.50000000 0.50000000 1.0
Y Y5 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.98127800 0.00000000 0.74364700 1.0
Ag Ag7 1 0.51872200 0.50000000 0.25635300 1.0
Ag Ag8 1 0.64844650 0.00000000 0.96237400 1.0
Ag Ag9 1 0.85155350 0.50000000 0.03762600 1.0
Ag Ag10 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag11 1 0.48127800 0.50000000 0.74364700 1.0
Ag Ag12 1 0.01872200 0.00000000 0.25635300 1.0
Ag Ag13 1 0.14844650 0.50000000 0.96237400 1.0
Ag Ag14 1 0.35155350 0.00000000 0.03762600 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
S S16 1 0.87470750 0.00000000 0.54558800 1.0
S S17 1 0.62529250 0.50000000 0.45441200 1.0
S S18 1 0.84189700 0.00000000 0.89782600 1.0
S S19 1 0.65810300 0.50000000 0.10217400 1.0
S S20 1 0.58657800 0.00000000 0.73475500 1.0
S S21 1 0.91342200 0.50000000 0.26524500 1.0
S S22 1 0.37470750 0.50000000 0.54558800 1.0
S S23 1 0.12529250 0.00000000 0.45441200 1.0
S S24 1 0.34189700 0.50000000 0.89782600 1.0
S S25 1 0.15810300 0.00000000 0.10217400 1.0
S S26 1 0.08657800 0.50000000 0.73475500 1.0
S S27 1 0.41342200 0.00000000 0.26524500 1.0
| [
[
-2.51596201773261e-7,
3.525290821144082,
7.618859750499293
],
[
2.1153602512099643,
3.485971661143414,
3.033460135142037
],
[
2.1153605,
0,
5.634622785
],
[
-1.873646226645463e-8,
0.262529712386773,
2.865804744281084
],
[
2.1153600183502244,
... | [
[
4.230721,
0,
2.590569465367745e-16
],
[
-2.1153610003862373,
7.011262482287496,
-0.6169256843586707
],
[
0,
0,
11.26924557
]
] | [
56,
56,
39,
47,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.248105 | 1.3643 | 0 | 12 | 12 | [
"Ag",
"Ba",
"S",
"Y"
] |
mp-619747 | mp-619747 | Na3GdBr6 | # generated using pymatgen
data_Na3GdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76356700
_cell_length_b 7.31541300
_cell_length_c 13.17470459
_cell_angle_alpha 56.52922515
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3GdBr6
_chemical_formula_sum 'Na6 Gd2 Br12'
_cell_volume 624.15746974
_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 0.91936200 0.70857100 0.26665500 1
Na Na1 1 0.08063800 0.29142900 0.73334500 1
Na Na2 1 0.58063800 0.70857100 0.76665500 1
Na Na3 1 0.00000000 0.50000000 0.00000000 1
Na Na4 1 0.50000000 0.50000000 0.50000000 1
Na Na5 1 0.41936200 0.29142900 0.23334500 1
Gd Gd6 1 0.50000000 0.00000000 0.00000000 1
Gd Gd7 1 0.00000000 0.00000000 0.50000000 1
Br Br8 1 0.81881000 0.61462400 0.56609400 1
Br Br9 1 0.31881000 0.38537600 0.93390600 1
Br Br10 1 0.56513600 0.90031100 0.23864200 1
Br Br11 1 0.19101200 0.74877200 0.08025400 1
Br Br12 1 0.68119000 0.61462400 0.06609400 1
Br Br13 1 0.69101200 0.25122800 0.41974600 1
Br Br14 1 0.43486400 0.09968900 0.76135800 1
Br Br15 1 0.30898800 0.74877200 0.58025400 1
Br Br16 1 0.80898800 0.25122800 0.91974600 1
Br Br17 1 0.06513600 0.09968900 0.26135800 1
Br Br18 1 0.18119000 0.38537600 0.43390600 1
Br Br19 1 0.93486400 0.90031100 0.73864200 1
| # generated using pymatgen
data_Na3GdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31541300
_cell_length_b 7.76356700
_cell_length_c 13.17470459
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.47077485
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3GdBr6
_chemical_formula_sum 'Na6 Gd2 Br12'
_cell_volume 624.15746994
_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 0.29142900 0.08063800 0.26665500 1.0
Na Na1 1 0.70857100 0.91936200 0.73334500 1.0
Na Na2 1 0.29142900 0.41936200 0.76665500 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Na Na4 1 0.50000000 0.50000000 0.50000000 1.0
Na Na5 1 0.70857100 0.58063800 0.23334500 1.0
Gd Gd6 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd7 1 0.00000000 0.00000000 0.50000000 1.0
Br Br8 1 0.38537600 0.18119000 0.56609400 1.0
Br Br9 1 0.61462400 0.68119000 0.93390600 1.0
Br Br10 1 0.09968900 0.43486400 0.23864200 1.0
Br Br11 1 0.25122800 0.80898800 0.08025400 1.0
Br Br12 1 0.38537600 0.31881000 0.06609400 1.0
Br Br13 1 0.74877200 0.30898800 0.41974600 1.0
Br Br14 1 0.90031100 0.56513600 0.76135800 1.0
Br Br15 1 0.25122800 0.69101200 0.58025400 1.0
Br Br16 1 0.74877200 0.19101200 0.91974600 1.0
Br Br17 1 0.90031100 0.93486400 0.26135800 1.0
Br Br18 1 0.61462400 0.81881000 0.43390600 1.0
Br Br19 1 0.09968900 0.06513600 0.73864200 1.0
| [
[
7.1341088531077315,
7.137528484254,
8.091550006714892
],
[
0.18123020994814681,
0.626038515746,
2.9313580883236754
],
[
3.4764393215797917,
4.507822015746,
2.5800959591956083
],
[
3.6576695315279384,
7.763567,
11.006463087454604
],
[
-2.376906869... | [
[
7.315339063055878,
0,
0.0328900151679271
],
[
-4.753813738258009e-16,
7.763567,
4.753813738258009e-16
],
[
0,
0,
10.990018079870639
]
] | [
11,
11,
11,
11,
11,
11,
64,
64,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.018563 | 0.1734 | 0.015583 | 14 | 14 | [
"Br",
"Gd",
"Na"
] |
mp-9855 | mp-9855 | KHfCuS3 | # generated using pymatgen
data_KHfCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39057371
_cell_length_b 7.39057371
_cell_length_c 9.76200900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.74880796
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHfCuS3
_chemical_formula_sum 'K2 Hf2 Cu2 S6'
_cell_volume 260.54574532
_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 0.74531800 0.25468200 0.25000000 1
K K1 1 0.25468200 0.74531800 0.75000000 1
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1
Hf Hf3 1 0.00000000 0.00000000 0.50000000 1
Cu Cu4 1 0.46544800 0.53455200 0.25000000 1
Cu Cu5 1 0.53455200 0.46544800 0.75000000 1
S S6 1 0.61937600 0.38062400 0.55118600 1
S S7 1 0.38062400 0.61937600 0.44881400 1
S S8 1 0.38062400 0.61937600 0.05118600 1
S S9 1 0.93689200 0.06310800 0.75000000 1
S S10 1 0.06310800 0.93689200 0.25000000 1
S S11 1 0.61937600 0.38062400 0.94881400 1
| # generated using pymatgen
data_KHfCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73226400
_cell_length_b 14.30218600
_cell_length_c 9.76200900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHfCuS3
_chemical_formula_sum 'K4 Hf4 Cu4 S12'
_cell_volume 521.09149090
_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 0.00000000 0.25468200 0.75000000 1.0
K K1 1 0.50000000 0.24531800 0.25000000 1.0
K K2 1 0.50000000 0.75468200 0.75000000 1.0
K K3 1 0.00000000 0.74531800 0.25000000 1.0
Hf Hf4 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf5 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf6 1 0.50000000 0.50000000 0.00000000 1.0
Hf Hf7 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.50000000 0.03455200 0.75000000 1.0
Cu Cu9 1 0.00000000 0.46544800 0.25000000 1.0
Cu Cu10 1 0.00000000 0.53455200 0.75000000 1.0
Cu Cu11 1 0.50000000 0.96544800 0.25000000 1.0
S S12 1 0.00000000 0.38062400 0.44881400 1.0
S S13 1 0.50000000 0.11937600 0.55118600 1.0
S S14 1 0.50000000 0.11937600 0.94881400 1.0
S S15 1 0.00000000 0.06310800 0.25000000 1.0
S S16 1 0.50000000 0.43689200 0.75000000 1.0
S S17 1 0.00000000 0.38062400 0.05118600 1.0
S S18 1 0.50000000 0.88062400 0.44881400 1.0
S S19 1 0.00000000 0.61937600 0.55118600 1.0
S S20 1 0.00000000 0.61937600 0.94881400 1.0
S S21 1 0.50000000 0.56310800 0.25000000 1.0
S S22 1 0.00000000 0.93689200 0.75000000 1.0
S S23 1 0.50000000 0.88062400 0.05118600 1.0
| [
[
-1.607016310251237e-15,
3.642509335740886,
7.321506750000001
],
[
1.8661320005121613,
3.5085836660042045,
2.440502250000001
],
[
0,
0,
0
],
[
0,
0,
4.8810045
],
[
1.8661320005121624,
0.4941691307925933,
7.321506750000001
],
[
-2.9... | [
[
3.732264001024326,
0,
1.05726434370473e-15
],
[
-1.8661320005121662,
7.1510930017450915,
4.525421218907039e-16
],
[
0,
0,
9.762009
]
] | [
19,
19,
72,
72,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.524333 | 0.757 | 0 | 63 | 63 | [
"Cu",
"Hf",
"K",
"S"
] |
mp-12515 | mp-12515 | LaZnSbO | # generated using pymatgen
data_LaZnSbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24629500
_cell_length_b 4.24629500
_cell_length_c 9.66609500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZnSbO
_chemical_formula_sum 'La2 Zn2 Sb2 O2'
_cell_volume 174.28956413
_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 0.00000000 0.50000000 0.88069200 1
La La1 1 0.50000000 0.00000000 0.11930800 1
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1
Sb Sb4 1 0.50000000 0.00000000 0.68015000 1
Sb Sb5 1 0.00000000 0.50000000 0.31985000 1
O O6 1 0.50000000 0.50000000 0.00000000 1
O O7 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LaZnSbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24629500
_cell_length_b 4.24629500
_cell_length_c 9.66609500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZnSbO
_chemical_formula_sum 'La2 Zn2 Sb2 O2'
_cell_volume 174.28956413
_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 0.00000000 0.50000000 0.88069200 1.0
La La1 1 0.50000000 0.00000000 0.11930800 1.0
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.50000000 0.00000000 0.68015000 1.0
Sb Sb5 1 0.00000000 0.50000000 0.31985000 1.0
O O6 1 0.50000000 0.50000000 0.00000000 1.0
O O7 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.3000528949963524e-16,
2.1231475,
8.51285253774
],
[
2.1231475,
0,
1.1532424622600002
],
[
0,
0,
4.8330475
],
[
2.1231475,
2.1231475,
4.8330475
],
[
2.1231475,
0,
6.574394514250001
],
[
-1.3000528949963524e-16,
2.1231475,
... | [
[
4.246295,
0,
2.600105789992705e-16
],
[
-2.600105789992705e-16,
4.246295,
2.600105789992705e-16
],
[
0,
0,
9.666095
]
] | [
57,
57,
30,
30,
51,
51,
8,
8
] | [
1,
1,
1
] | -1.981535 | 0.007 | 0 | 129 | 129 | [
"La",
"O",
"Sb",
"Zn"
] |
mp-755272 | mp-755272 | Li3V5O8 | # generated using pymatgen
data_Li3V5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07204913
_cell_length_b 6.07204913
_cell_length_c 6.07204930
_cell_angle_alpha 60.00776054
_cell_angle_beta 60.00776054
_cell_angle_gamma 60.00776736
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3V5O8
_chemical_formula_sum 'Li3 V5 O8'
_cell_volume 158.33148015
_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 0.50000000 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.50000000 0.00000000 0.00000000 1
V V3 1 0.00000000 0.00000000 0.00000000 1
V V4 1 0.50000000 0.00000000 0.50000000 1
V V5 1 0.50000000 0.50000000 0.00000000 1
V V6 1 0.00000000 0.50000000 0.50000000 1
V V7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.25721100 0.25721100 0.25721100 1
O O9 1 0.75022300 0.26980200 0.75022300 1
O O10 1 0.75022300 0.75022300 0.26980200 1
O O11 1 0.74278900 0.74278900 0.74278900 1
O O12 1 0.26980200 0.75022300 0.75022300 1
O O13 1 0.24977700 0.73019800 0.24977700 1
O O14 1 0.24977700 0.24977700 0.73019800 1
O O15 1 0.73019800 0.24977700 0.24977700 1
| # generated using pymatgen
data_Li3V5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07276173
_cell_length_b 6.07276173
_cell_length_c 14.87254956
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3V5O8
_chemical_formula_sum 'Li9 V15 O24'
_cell_volume 474.99445401
_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 0.83333333 0.16666667 0.16666667 1.0
Li Li1 1 0.16666667 0.33333333 0.83333333 1.0
Li Li2 1 0.33333333 0.16666667 0.16666667 1.0
Li Li3 1 0.50000000 0.50000000 0.50000000 1.0
Li Li4 1 0.83333333 0.66666667 0.16666667 1.0
Li Li5 1 0.00000000 0.50000000 0.50000000 1.0
Li Li6 1 0.16666667 0.83333333 0.83333333 1.0
Li Li7 1 0.50000000 0.00000000 0.50000000 1.0
Li Li8 1 0.66666667 0.83333333 0.83333333 1.0
V V9 1 0.00000000 0.00000000 0.00000000 1.0
V V10 1 0.50000000 0.50000000 0.00000000 1.0
V V11 1 0.16666667 0.33333333 0.33333333 1.0
V V12 1 0.00000000 0.50000000 0.00000000 1.0
V V13 1 0.33333333 0.66666667 0.16666667 1.0
V V14 1 0.66666667 0.33333333 0.33333333 1.0
V V15 1 0.16666667 0.83333333 0.33333333 1.0
V V16 1 0.83333333 0.66666667 0.66666667 1.0
V V17 1 0.66666667 0.83333333 0.33333333 1.0
V V18 1 1.00000000 1.00000000 0.50000000 1.0
V V19 1 0.33333333 0.66666667 0.66666667 1.0
V V20 1 0.83333333 0.16666667 0.66666667 1.0
V V21 1 0.50000000 0.00000000 0.00000000 1.0
V V22 1 0.33333333 0.16666667 0.66666667 1.0
V V23 1 0.66666667 0.33333333 0.83333333 1.0
O O24 1 0.33333333 0.66666667 0.92387767 1.0
O O25 1 0.49347367 0.50652633 0.25674933 1.0
O O26 1 0.49347367 0.98694733 0.25674933 1.0
O O27 1 0.33333333 0.66666667 0.40945567 1.0
O O28 1 0.01305267 0.50652633 0.25674933 1.0
O O29 1 0.17319300 0.82680700 0.07658400 1.0
O O30 1 0.17319300 0.34638600 0.07658400 1.0
O O31 1 0.65361400 0.82680700 0.07658400 1.0
O O32 1 0.00000000 0.00000000 0.25721100 1.0
O O33 1 0.16014033 0.83985967 0.59008267 1.0
O O34 1 0.16014033 0.32028067 0.59008267 1.0
O O35 1 0.00000000 0.00000000 0.74278900 1.0
O O36 1 0.67971933 0.83985967 0.59008267 1.0
O O37 1 0.83985967 0.16014033 0.40991733 1.0
O O38 1 0.83985967 0.67971933 0.40991733 1.0
O O39 1 0.32028067 0.16014033 0.40991733 1.0
O O40 1 0.66666667 0.33333333 0.59054433 1.0
O O41 1 0.82680700 0.17319300 0.92341600 1.0
O O42 1 0.82680700 0.65361400 0.92341600 1.0
O O43 1 0.66666667 0.33333333 0.07612233 1.0
O O44 1 0.34638600 0.17319300 0.92341600 1.0
O O45 1 0.50652633 0.49347367 0.74325067 1.0
O O46 1 0.50652633 0.01305267 0.74325067 1.0
O O47 1 0.98694733 0.49347367 0.74325067 1.0
| [
[
4.3821917198350695,
4.958292202123902,
10.625017723939767
],
[
0,
0,
3.03602465
],
[
0.8763558669895034,
2.479146101061951,
7.589705441313256
],
[
0,
0,
0
],
[
0.8763558669895034,
2.479146101061951,
4.553680791313256
],
[
3.505835... | [
[
5.258959971712125,
0,
3.0353122826265113
],
[
1.7527117339790068,
4.958292202123902,
3.0353122826265113
],
[
0,
0,
6.0720493
]
] | [
3,
3,
3,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.365107 | 0.7822 | 0.03326 | 166 | 166 | [
"Li",
"O",
"V"
] |
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