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-618991 | mp-618991 | Cu2S | # generated using pymatgen
data_Cu2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99359000
_cell_length_b 3.99359000
_cell_length_c 11.23716700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2S
_chemical_formula_sum 'Cu8 S4'
_cell_volume 179.21889179
_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
Cu Cu0 1 0.49965600 0.16020700 0.33452300 1
Cu Cu1 1 0.00034400 0.66020700 0.41547700 1
Cu Cu2 1 0.33979300 0.99965600 0.08452300 1
Cu Cu3 1 0.50034400 0.83979300 0.83452300 1
Cu Cu4 1 0.83979300 0.50034400 0.16547700 1
Cu Cu5 1 0.99965600 0.33979300 0.91547700 1
Cu Cu6 1 0.66020700 0.00034400 0.58452300 1
Cu Cu7 1 0.16020700 0.49965600 0.66547700 1
S S8 1 0.99714100 0.00285900 0.75000000 1
S S9 1 0.50285900 0.50285900 0.00000000 1
S S10 1 0.49714100 0.49714100 0.50000000 1
S S11 1 0.00285900 0.99714100 0.25000000 1
| # generated using pymatgen
data_Cu2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99359000
_cell_length_b 3.99359000
_cell_length_c 11.23716700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2S
_chemical_formula_sum 'Cu8 S4'
_cell_volume 179.21889179
_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
Cu Cu0 1 0.49965600 0.16020700 0.33452300 1.0
Cu Cu1 1 0.00034400 0.66020700 0.41547700 1.0
Cu Cu2 1 0.33979300 0.99965600 0.08452300 1.0
Cu Cu3 1 0.50034400 0.83979300 0.83452300 1.0
Cu Cu4 1 0.83979300 0.50034400 0.16547700 1.0
Cu Cu5 1 0.99965600 0.33979300 0.91547700 1.0
Cu Cu6 1 0.66020700 0.00034400 0.58452300 1.0
Cu Cu7 1 0.16020700 0.49965600 0.66547700 1.0
S S8 1 0.99714100 0.00285900 0.75000000 1.0
S S9 1 0.50285900 0.50285900 0.00000000 1.0
S S10 1 0.49714100 0.49714100 0.50000000 1.0
S S11 1 0.00285900 0.99714100 0.25000000 1.0
| [
[
1.99542120504,
0.63980107313,
3.759090816341
],
[
0.0013737949599998385,
2.63659607313,
4.668784433659
],
[
1.35699392687,
3.99221620504,
0.9497990663410003
],
[
1.99816879496,
3.35378892687,
9.377674316341
],
[
3.35378892687,
1.9981687949600... | [
[
3.99359,
0,
2.4453686053034394e-16
],
[
-2.4453686053034394e-16,
3.99359,
2.4453686053034394e-16
],
[
0,
0,
11.237167
]
] | [
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.257424 | 0.5023 | 0.047781 | 96 | 96 | [
"Cu",
"S"
] |
mp-1187311 | mp-1187311 | Tb3Sm | # generated using pymatgen
data_Tb3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20542163
_cell_length_b 6.20542163
_cell_length_c 6.20542163
_cell_angle_alpha 131.91092927
_cell_angle_beta 131.91092927
_cell_angle_gamma 70.36974084
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Sm
_chemical_formula_sum 'Tb3 Sm1'
_cell_volume 129.68664082
_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 0.75000000 0.25000000 0.50000000 1
Tb Tb1 1 0.25000000 0.75000000 0.50000000 1
Tb Tb2 1 0.50000000 0.50000000 0.00000000 1
Sm Sm3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tb3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05675600
_cell_length_b 5.05675600
_cell_length_c 10.14334600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Sm
_chemical_formula_sum 'Tb6 Sm2'
_cell_volume 259.37328132
_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 0.50000000 0.00000000 0.75000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.75000000 1.0
Tb Tb2 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb3 1 0.00000000 0.50000000 0.25000000 1.0
Tb Tb4 1 0.50000000 0.00000000 0.25000000 1.0
Tb Tb5 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm6 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm7 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
3.23366974584359,
1.1313897696360278,
1.0423527328209428
],
[
0.46505648833013513,
3.3941693089080838,
1.0423527325419433
],
[
1.8493631170868625,
2.2627795392720556,
4.145063547681443
],
[
0,
0,
0
]
] | [
[
4.6179763746003175,
0,
-2.0603580820395573
],
[
-0.9192501404265924,
4.525559078544112,
-2.060358082597556
],
[
0,
0,
6.20542163
]
] | [
65,
65,
65,
62
] | [
1,
1,
1
] | 0.018432 | 0 | 0.018432 | 139 | 139 | [
"Sm",
"Tb"
] |
mp-1251981 | mp-1251981 | MnAlF5 | # generated using pymatgen
data_MnAlF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31357112
_cell_length_b 5.31357112
_cell_length_c 5.31357112
_cell_angle_alpha 139.97157199
_cell_angle_beta 106.13668153
_cell_angle_gamma 87.49795060
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAlF5
_chemical_formula_sum 'Mn1 Al1 F5'
_cell_volume 89.14670976
_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
Al Al1 1 0.50000000 0.50000000 0.00000000 1
F F2 1 0.79048200 0.50000000 0.29048200 1
F F3 1 0.20951800 0.50000000 0.70951800 1
F F4 1 0.26633500 0.26633500 0.00000000 1
F F5 1 0.73366500 0.73366500 0.00000000 1
F F6 1 0.50000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_MnAlF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63717400
_cell_length_b 6.38544600
_cell_length_c 7.67679600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAlF5
_chemical_formula_sum 'Mn2 Al2 F10'
_cell_volume 178.29341960
_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 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.00000000 1.0
Al Al3 1 0.00000000 0.00000000 0.50000000 1.0
F F4 1 0.50000000 0.79048200 0.00000000 1.0
F F5 1 0.50000000 0.20951800 0.00000000 1.0
F F6 1 0.50000000 0.50000000 0.23366500 1.0
F F7 1 0.50000000 0.50000000 0.76633500 1.0
F F8 1 0.00000000 0.50000000 0.00000000 1.0
F F9 1 0.00000000 0.29048200 0.50000000 1.0
F F10 1 0.00000000 0.70951800 0.50000000 1.0
F F11 1 0.00000000 0.00000000 0.73366500 1.0
F F12 1 0.00000000 0.00000000 0.26633500 1.0
F F13 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.40753281953632,
2.454585478134343,
4.017602491011106
],
[
2.8134955858520168,
3.8806112758531834,
2.9030893183387136
],
[
2.0015700532206235,
1.0285596804155026,
5.132115663683498
],
[
1.935536980919917,
3.6016869096308657,
... | [
[
3.4175168535516898,
0,
1.244834633080439
],
[
1.39754878552095,
4.909170956268686,
1.4767992285733926
],
[
0,
0,
5.313571120368381
]
] | [
25,
13,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.474695 | 4.6201 | 0.009084 | 71 | 71 | [
"Al",
"F",
"Mn"
] |
mp-775918 | mp-775918 | LaTiNO2 | # generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56376700
_cell_length_b 5.57518400
_cell_length_c 8.06911874
_cell_angle_alpha 89.91099364
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTiNO2
_chemical_formula_sum 'La4 Ti4 N4 O8'
_cell_volume 250.29589185
_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 0.00648000 0.74851700 0.24202600 1
La La1 1 0.00443200 0.75538200 0.75767300 1
La La2 1 0.50648000 0.25148300 0.75797400 1
La La3 1 0.50443200 0.24461800 0.24232700 1
Ti Ti4 1 0.00734600 0.26457700 0.00254300 1
Ti Ti5 1 0.00367000 0.24738700 0.48502500 1
Ti Ti6 1 0.50734600 0.73542300 0.99745700 1
Ti Ti7 1 0.50367000 0.75261300 0.51497500 1
N N8 1 0.79629400 0.55114000 0.99995100 1
N N9 1 0.00074800 0.24156600 0.25328500 1
N N10 1 0.29629400 0.44886000 0.00004900 1
N N11 1 0.50074800 0.75843400 0.74671500 1
O O12 1 0.69650000 0.44531200 0.49905000 1
O O13 1 0.67944000 0.06014000 0.99982800 1
O O14 1 0.80920400 0.94128000 0.49845500 1
O O15 1 0.99594400 0.23103200 0.74922400 1
O O16 1 0.19650000 0.55468800 0.50095000 1
O O17 1 0.17944000 0.93986000 0.00017200 1
O O18 1 0.30920400 0.05872000 0.50154500 1
O O19 1 0.49594400 0.76896800 0.25077600 1
| # generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57518400
_cell_length_b 5.56376700
_cell_length_c 8.06911874
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.08900636
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTiNO2
_chemical_formula_sum 'La4 Ti4 N4 O8'
_cell_volume 250.29589196
_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 0.74851700 0.49352000 0.75797400 1.0
La La1 1 0.75538200 0.49556800 0.24232700 1.0
La La2 1 0.25148300 0.99352000 0.24202600 1.0
La La3 1 0.24461800 0.99556800 0.75767300 1.0
Ti Ti4 1 0.26457700 0.49265400 0.99745700 1.0
Ti Ti5 1 0.24738700 0.49633000 0.51497500 1.0
Ti Ti6 1 0.73542300 0.99265400 0.00254300 1.0
Ti Ti7 1 0.75261300 0.99633000 0.48502500 1.0
N N8 1 0.55114000 0.70370600 0.00004900 1.0
N N9 1 0.24156600 0.49925200 0.74671500 1.0
N N10 1 0.44886000 0.20370600 0.99995100 1.0
N N11 1 0.75843400 0.99925200 0.25328500 1.0
O O12 1 0.44531200 0.80350000 0.50095000 1.0
O O13 1 0.06014000 0.82056000 0.00017200 1.0
O O14 1 0.94128000 0.69079600 0.50154500 1.0
O O15 1 0.23103200 0.50405600 0.25077600 1.0
O O16 1 0.55468800 0.30350000 0.49905000 1.0
O O17 1 0.93986000 0.32056000 0.99982800 1.0
O O18 1 0.05872000 0.19079600 0.49845500 1.0
O O19 1 0.76896800 0.00405600 0.74922400 1.0
| [
[
0.036053210159999745,
4.173114966801843,
1.9594192796749461
],
[
0.024658615343999747,
4.211388558780508,
6.1202956069135315
],
[
2.8179367101600006,
1.4020623061282884,
6.118360248934674
],
[
2.806542115344,
1.363788714149623,
1.957483921696088
],
[... | [
[
5.563767,
0,
3.406824723875836e-16
],
[
-3.4138115009864777e-16,
5.575177272930132,
0.008660788609618999
],
[
0,
0,
8.06911874
]
] | [
57,
57,
57,
57,
22,
22,
22,
22,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.040105 | 1.2187 | 0.039304 | 4 | 4 | [
"La",
"N",
"O",
"Ti"
] |
mp-23425 | mp-23425 | Cs2PbCl6 | # generated using pymatgen
data_Cs2PbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66724510
_cell_length_b 7.66724510
_cell_length_c 7.66724510
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PbCl6
_chemical_formula_sum 'Cs2 Pb1 Cl6'
_cell_volume 318.71539461
_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 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Pb Pb2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.76272300 0.76272300 0.23727700 1
Cl Cl4 1 0.76272300 0.23727700 0.76272300 1
Cl Cl5 1 0.23727700 0.76272300 0.23727700 1
Cl Cl6 1 0.23727700 0.23727700 0.76272300 1
Cl Cl7 1 0.23727700 0.76272300 0.76272300 1
Cl Cl8 1 0.76272300 0.23727700 0.23727700 1
| # generated using pymatgen
data_Cs2PbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84312201
_cell_length_b 10.84312201
_cell_length_c 10.84312201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PbCl6
_chemical_formula_sum 'Cs8 Pb4 Cl24'
_cell_volume 1274.86158073
_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 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Pb Pb8 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb9 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb10 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.76272300 0.00000000 0.00000000 1.0
Cl Cl13 1 0.00000000 0.50000000 0.26272300 1.0
Cl Cl14 1 0.00000000 0.50000000 0.73727700 1.0
Cl Cl15 1 0.73727700 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.76272300 0.00000000 1.0
Cl Cl17 1 0.00000000 0.23727700 0.00000000 1.0
Cl Cl18 1 0.76272300 0.50000000 0.50000000 1.0
Cl Cl19 1 0.00000000 0.00000000 0.76272300 1.0
Cl Cl20 1 0.00000000 0.00000000 0.23727700 1.0
Cl Cl21 1 0.73727700 0.00000000 0.50000000 1.0
Cl Cl22 1 0.00000000 0.26272300 0.50000000 1.0
Cl Cl23 1 0.00000000 0.73727700 0.50000000 1.0
Cl Cl24 1 0.26272300 0.00000000 0.50000000 1.0
Cl Cl25 1 0.50000000 0.50000000 0.76272300 1.0
Cl Cl26 1 0.50000000 0.50000000 0.23727700 1.0
Cl Cl27 1 0.23727700 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.76272300 0.50000000 1.0
Cl Cl29 1 0.50000000 0.23727700 0.50000000 1.0
Cl Cl30 1 0.26272300 0.50000000 0.00000000 1.0
Cl Cl31 1 0.50000000 0.00000000 0.26272300 1.0
Cl Cl32 1 0.50000000 0.00000000 0.73727700 1.0
Cl Cl33 1 0.23727700 0.00000000 0.00000000 1.0
Cl Cl34 1 0.50000000 0.26272300 0.00000000 1.0
Cl Cl35 1 0.50000000 0.73727700 0.00000000 1.0
| [
[
6.640029033641759,
4.695209556963646,
11.50086765
],
[
2.2133430112139196,
1.5650698523212163,
3.833622550000001
],
[
0,
0,
0
],
[
6.752670486168458,
4.7748590918879765,
7.6672451000000015
],
[
5.58967825429815,
1.485420317396884,
5.65288... | [
[
6.640029033641759,
0,
3.833622549999999
],
[
2.213343011213918,
6.26027940928486,
3.8336225500000003
],
[
0,
0,
7.667245099999999
]
] | [
55,
55,
82,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.744867 | 1.5588 | 0 | 225 | 225 | [
"Cs",
"Pb",
"Cl"
] |
mp-1215896 | mp-1215896 | YPaO4 | # generated using pymatgen
data_YPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81515400
_cell_length_b 3.81515400
_cell_length_c 5.40509600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPaO4
_chemical_formula_sum 'Y1 Pa1 O4'
_cell_volume 78.67333455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.00000000 0.73935600 1
O O3 1 0.00000000 0.50000000 0.26064400 1
O O4 1 0.50000000 0.00000000 0.26064400 1
O O5 1 0.00000000 0.50000000 0.73935600 1
| # generated using pymatgen
data_YPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81515400
_cell_length_b 3.81515400
_cell_length_c 5.40509600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPaO4
_chemical_formula_sum 'Y1 Pa1 O4'
_cell_volume 78.67333455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.00000000 0.73935600 1.0
O O3 1 0.00000000 0.50000000 0.26064400 1.0
O O4 1 0.50000000 0.00000000 0.26064400 1.0
O O5 1 0.00000000 0.50000000 0.73935600 1.0
| [
[
0,
0,
0
],
[
1.9075769999999999,
1.907577,
2.7025480000000006
],
[
1.907577,
0,
3.9962901581760004
],
[
-1.1680540335885553e-16,
1.907577,
1.4088058418240001
],
[
1.907577,
0,
1.4088058418240001
],
[
-1.1680540335885553e-16,
1... | [
[
3.815154,
0,
2.3361080671771106e-16
],
[
-2.3361080671771106e-16,
3.815154,
2.3361080671771106e-16
],
[
0,
0,
5.405096
]
] | [
39,
91,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.167557 | 2.6041 | 0.001638 | 123 | 123 | [
"O",
"Pa",
"Y"
] |
mp-720 | mp-720 | TlF | # generated using pymatgen
data_TlF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23739100
_cell_length_b 5.81735200
_cell_length_c 6.38638900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlF
_chemical_formula_sum 'Tl4 F4'
_cell_volume 194.57888435
_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
Tl Tl0 1 0.25000000 0.50217300 0.24223300 1
Tl Tl1 1 0.75000000 0.49782700 0.75776700 1
Tl Tl2 1 0.25000000 0.00217300 0.75776700 1
Tl Tl3 1 0.75000000 0.99782700 0.24223300 1
F F4 1 0.25000000 0.57640900 0.85737700 1
F F5 1 0.75000000 0.42359100 0.14262300 1
F F6 1 0.25000000 0.07640900 0.14262300 1
F F7 1 0.75000000 0.92359100 0.85737700 1
| # generated using pymatgen
data_TlF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23739100
_cell_length_b 5.81735200
_cell_length_c 6.38638900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlF
_chemical_formula_sum 'Tl4 F4'
_cell_volume 194.57888435
_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
Tl Tl0 1 0.25000000 0.50217300 0.75776700 1.0
Tl Tl1 1 0.75000000 0.49782700 0.24223300 1.0
Tl Tl2 1 0.25000000 0.00217300 0.24223300 1.0
Tl Tl3 1 0.75000000 0.99782700 0.75776700 1.0
F F4 1 0.25000000 0.57640900 0.14262300 1.0
F F5 1 0.75000000 0.42359100 0.85737700 1.0
F F6 1 0.25000000 0.07640900 0.85737700 1.0
F F7 1 0.75000000 0.92359100 0.14262300 1.0
| [
[
1.3093477499999997,
2.9213171058959997,
1.5469941666370004
],
[
3.92804325,
2.896034894104,
4.839394833363
],
[
1.30934775,
0.012641105896,
4.839394833363
],
[
3.9280432499999995,
5.804710894104,
1.5469941666370006
],
[
1.3093477499999997,
3.... | [
[
5.237391,
0,
3.2069770620165775e-16
],
[
-3.5621007531567266e-16,
5.817352,
3.5621007531567266e-16
],
[
0,
0,
6.386389
]
] | [
81,
81,
81,
81,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.966808 | 3.2635 | 0 | 57 | 57 | [
"Tl",
"F"
] |
mp-22506 | mp-22506 | Cs6InAs3 | # generated using pymatgen
data_Cs6InAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46633200
_cell_length_b 10.78845600
_cell_length_c 12.44351482
_cell_angle_alpha 78.28433060
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs6InAs3
_chemical_formula_sum 'Cs12 In2 As6'
_cell_volume 849.99676157
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.46533400 0.07314000 1
Cs Cs1 1 0.25000000 0.53466600 0.92686000 1
Cs Cs2 1 0.75000000 0.74347500 0.22414100 1
Cs Cs3 1 0.25000000 0.25652500 0.77585900 1
Cs Cs4 1 0.25000000 0.56276200 0.53630400 1
Cs Cs5 1 0.75000000 0.43723800 0.46369600 1
Cs Cs6 1 0.25000000 0.86525500 0.01699200 1
Cs Cs7 1 0.75000000 0.13474500 0.98300800 1
Cs Cs8 1 0.25000000 0.88003800 0.67567700 1
Cs Cs9 1 0.75000000 0.11996200 0.32432300 1
Cs Cs10 1 0.25000000 0.91712500 0.36312900 1
Cs Cs11 1 0.75000000 0.08287500 0.63687100 1
In In12 1 0.25000000 0.32839100 0.27878300 1
In In13 1 0.75000000 0.67160900 0.72121700 1
As As14 1 0.25000000 0.18758700 0.12182400 1
As As15 1 0.75000000 0.81241300 0.87817600 1
As As16 1 0.25000000 0.21071500 0.48939300 1
As As17 1 0.75000000 0.78928500 0.51060700 1
As As18 1 0.25000000 0.57777200 0.22710300 1
As As19 1 0.75000000 0.42222800 0.77289700 1
| # generated using pymatgen
data_Cs6InAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.78845600
_cell_length_b 6.46633200
_cell_length_c 12.44351482
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.71566940
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs6InAs3
_chemical_formula_sum 'Cs12 In2 As6'
_cell_volume 849.99676143
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.53466600 0.25000000 0.07314000 1.0
Cs Cs1 1 0.46533400 0.75000000 0.92686000 1.0
Cs Cs2 1 0.25652500 0.25000000 0.22414100 1.0
Cs Cs3 1 0.74347500 0.75000000 0.77585900 1.0
Cs Cs4 1 0.43723800 0.75000000 0.53630400 1.0
Cs Cs5 1 0.56276200 0.25000000 0.46369600 1.0
Cs Cs6 1 0.13474500 0.75000000 0.01699200 1.0
Cs Cs7 1 0.86525500 0.25000000 0.98300800 1.0
Cs Cs8 1 0.11996200 0.75000000 0.67567700 1.0
Cs Cs9 1 0.88003800 0.25000000 0.32432300 1.0
Cs Cs10 1 0.08287500 0.75000000 0.36312900 1.0
Cs Cs11 1 0.91712500 0.25000000 0.63687100 1.0
In In12 1 0.67160900 0.75000000 0.27878300 1.0
In In13 1 0.32839100 0.25000000 0.72121700 1.0
As As14 1 0.81241300 0.75000000 0.12182400 1.0
As As15 1 0.18758700 0.25000000 0.87817600 1.0
As As16 1 0.78928500 0.75000000 0.48939300 1.0
As As17 1 0.21071500 0.25000000 0.51060700 1.0
As As18 1 0.42222800 0.75000000 0.22710300 1.0
As As19 1 0.57777200 0.25000000 0.77289700 1.0
| [
[
1.6165830000000003,
5.648053093763142,
-0.26114787189194916
],
[
4.849749,
4.915650402930388,
10.51401180736451
],
[
1.6165830000000005,
2.7098540394893083,
2.2271451371162185
],
[
4.849748999999999,
7.853849457204223,
8.025718798356339
],
[
4.84... | [
[
6.466332,
0,
3.9594863930120517e-16
],
[
-6.468402837183717e-16,
10.563703496693531,
-2.1906508845274417
],
[
0,
0,
12.44351482
]
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
49,
49,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.359494 | 0.497 | 0 | 11 | 11 | [
"As",
"Cs",
"In"
] |
mp-1080646 | mp-1080646 | Y(SiPt)2 | # generated using pymatgen
data_Y(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17932600
_cell_length_b 4.17932600
_cell_length_c 9.98362900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(SiPt)2
_chemical_formula_sum 'Y2 Si4 Pt4'
_cell_volume 174.38170972
_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 0.00000000 0.50000000 0.25200700 1
Y Y1 1 0.50000000 0.00000000 0.74799300 1
Si Si2 1 0.00000000 0.00000000 0.50000000 1
Si Si3 1 0.50000000 0.50000000 0.50000000 1
Si Si4 1 0.00000000 0.50000000 0.86221500 1
Si Si5 1 0.50000000 0.00000000 0.13778500 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
Pt Pt7 1 0.50000000 0.50000000 0.00000000 1
Pt Pt8 1 0.00000000 0.50000000 0.62363300 1
Pt Pt9 1 0.50000000 0.00000000 0.37636700 1
| # generated using pymatgen
data_Y(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17932600
_cell_length_b 4.17932600
_cell_length_c 9.98362900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(SiPt)2
_chemical_formula_sum 'Y2 Si4 Pt4'
_cell_volume 174.38170972
_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 0.00000000 0.50000000 0.25200700 1.0
Y Y1 1 0.50000000 0.00000000 0.74799300 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
Si Si3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.00000000 0.50000000 0.86221500 1.0
Si Si5 1 0.50000000 0.00000000 0.13778500 1.0
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.00000000 0.50000000 0.62363300 1.0
Pt Pt9 1 0.50000000 0.00000000 0.37636700 1.0
| [
[
-1.2795495521233277e-16,
2.089663,
2.515944393403
],
[
2.089663,
0,
7.467684606597
],
[
0,
0,
4.9918145
],
[
2.089663,
2.089663,
4.9918145
],
[
-1.2795495521233277e-16,
2.089663,
8.608034678235
],
[
2.089663,
0,
1.37559432... | [
[
4.179326,
0,
2.5590991042466554e-16
],
[
-2.5590991042466554e-16,
4.179326,
2.5590991042466554e-16
],
[
0,
0,
9.983629
]
] | [
39,
39,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.088655 | 0 | 0 | 129 | 129 | [
"Pt",
"Si",
"Y"
] |
mp-1104452 | mp-1104452 | Ce4(FeB2)3 | # generated using pymatgen
data_Ce4(FeB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26380848
_cell_length_b 5.26380848
_cell_length_c 7.82104477
_cell_angle_alpha 70.33526865
_cell_angle_beta 70.33526865
_cell_angle_gamma 59.99999400
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4(FeB2)3
_chemical_formula_sum 'Ce4 Fe3 B6'
_cell_volume 172.92263322
_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 0.26290000 0.26290000 0.21130000 1
Ce Ce1 1 0.73710000 0.73710000 0.78870000 1
Ce Ce2 1 0.40363000 0.40363000 0.78911100 1
Ce Ce3 1 0.59637000 0.59637000 0.21089000 1
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1
Fe Fe5 1 0.11404100 0.11404100 0.65787800 1
Fe Fe6 1 0.88595900 0.88595900 0.34212200 1
B B7 1 0.16903600 0.83096400 0.50000000 1
B B8 1 0.83096400 0.50000000 0.50000000 1
B B9 1 0.50000000 0.16903600 0.50000000 1
B B10 1 0.16903600 0.50000000 0.50000000 1
B B11 1 0.50000000 0.83096400 0.50000000 1
B B12 1 0.83096400 0.16903600 0.50000000 1
| # generated using pymatgen
data_Ce4(FeB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26380824
_cell_length_b 5.26380824
_cell_length_c 21.61933500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4(FeB2)3
_chemical_formula_sum 'Ce12 Fe9 B18'
_cell_volume 518.76788442
_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 0.66666667 0.33333333 0.07043333 1.0
Ce Ce1 1 0.00000000 0.00000000 0.26290000 1.0
Ce Ce2 1 0.33333333 0.66666667 0.26303700 1.0
Ce Ce3 1 0.33333333 0.66666667 0.07029633 1.0
Ce Ce4 1 0.33333333 0.66666667 0.40376667 1.0
Ce Ce5 1 0.66666667 0.33333333 0.59623333 1.0
Ce Ce6 1 0.00000000 0.00000000 0.59637033 1.0
Ce Ce7 1 0.00000000 0.00000000 0.40362967 1.0
Ce Ce8 1 0.00000000 0.00000000 0.73710000 1.0
Ce Ce9 1 0.33333333 0.66666667 0.92956667 1.0
Ce Ce10 1 0.66666667 0.33333333 0.92970367 1.0
Ce Ce11 1 0.66666667 0.33333333 0.73696300 1.0
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe13 1 0.66666667 0.33333333 0.21929267 1.0
Fe Fe14 1 0.00000000 0.00000000 0.11404067 1.0
Fe Fe15 1 0.66666667 0.33333333 0.33333333 1.0
Fe Fe16 1 0.33333333 0.66666667 0.55262600 1.0
Fe Fe17 1 0.66666667 0.33333333 0.44737400 1.0
Fe Fe18 1 0.33333333 0.66666667 0.66666667 1.0
Fe Fe19 1 0.00000000 0.00000000 0.88595933 1.0
Fe Fe20 1 0.33333333 0.66666667 0.78070733 1.0
B B21 1 0.33333333 0.99763067 0.16666667 1.0
B B22 1 0.66429733 0.66666667 0.16666667 1.0
B B23 1 0.00236933 0.33570267 0.16666667 1.0
B B24 1 0.00236933 0.66666667 0.16666667 1.0
B B25 1 0.66429733 0.99763067 0.16666667 1.0
B B26 1 0.33333333 0.33570267 0.16666667 1.0
B B27 1 0.00000000 0.33096400 0.50000000 1.0
B B28 1 0.33096400 0.00000000 0.50000000 1.0
B B29 1 0.66903600 0.66903600 0.50000000 1.0
B B30 1 0.66903600 0.00000000 0.50000000 1.0
B B31 1 0.33096400 0.33096400 0.50000000 1.0
B B32 1 0.00000000 0.66903600 0.50000000 1.0
B B33 1 0.66666667 0.66429733 0.83333333 1.0
B B34 1 0.99763067 0.33333333 0.83333333 1.0
B B35 1 0.33570267 0.00236933 0.83333333 1.0
B B36 1 0.33570267 0.33333333 0.83333333 1.0
B B37 1 0.99763067 0.66429733 0.83333333 1.0
B B38 1 0.66666667 0.00236933 0.83333333 1.0
| [
[
5.247204881744032,
3.2878427466449325,
8.779788120972091
],
[
1.8715101932037799,
1.1726683734811458,
2.583964708820463
],
[
4.245388109246627,
2.66011501670959,
3.7621371161190154
],
[
2.873326965701186,
1.8003961034164901,
7.601607892628769
],
[
... | [
[
4.956811940641901,
0,
1.771354029896276
],
[
2.161903134305911,
4.460511120126079,
1.771354029896276
],
[
0,
0,
7.82104477
]
] | [
58,
58,
58,
58,
26,
26,
26,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.40814 | 0 | 0.05313 | 166 | 166 | [
"B",
"Ce",
"Fe"
] |
mp-1185801 | mp-1185801 | Mg5Ag | # generated using pymatgen
data_Mg5Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39310704
_cell_length_b 5.39310704
_cell_length_c 4.99253400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001273
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Ag
_chemical_formula_sum 'Mg5 Ag1'
_cell_volume 125.75628143
_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
Mg Mg0 1 0.66666700 0.33333300 0.00000000 1
Mg Mg1 1 0.32276700 0.00000000 0.50000000 1
Mg Mg2 1 0.67723300 0.67723300 0.50000000 1
Mg Mg3 1 0.00000000 0.32276700 0.50000000 1
Mg Mg4 1 0.33333300 0.66666700 0.00000000 1
Ag Ag5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Mg5Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39310704
_cell_length_b 5.39310704
_cell_length_c 4.99253400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Ag
_chemical_formula_sum 'Mg5 Ag1'
_cell_volume 125.75629766
_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
Mg Mg0 1 0.66666667 0.33333333 0.00000000 1.0
Mg Mg1 1 0.32276700 0.00000000 0.50000000 1.0
Mg Mg2 1 0.67723300 0.67723300 0.50000000 1.0
Mg Mg3 1 0.00000000 0.32276700 0.50000000 1.0
Mg Mg4 1 0.33333333 0.66666667 0.00000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
5.960529005399583e-16,
1.556855700949069,
2.696553865902866
],
[
2.4962670000000013,
3.1630621707625215,
1.8261957327806666
],
[
2.4962670000000005,
1.5075049320846847,
-0.8703581550517493
],
[
2.496267000000002,
4.6705671028472056,
-0.9558355023117227
... | [
[
4.992534,
0,
3.057045391367166e-16
],
[
1.788158701619874e-15,
4.6705671028472056,
-2.696552482291403
],
[
0,
0,
5.39310704
]
] | [
12,
12,
12,
12,
12,
47
] | [
1,
1,
1
] | -0.073105 | 0 | 0.027776 | 189 | 189 | [
"Ag",
"Mg"
] |
mp-551741 | mp-551741 | Zn2P2O7 | # generated using pymatgen
data_Zn2P2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35315955
_cell_length_b 5.35315955
_cell_length_c 4.55848978
_cell_angle_alpha 80.89998947
_cell_angle_beta 80.89998947
_cell_angle_gamma 103.16826155
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2P2O7
_chemical_formula_sum 'Zn2 P2 O7'
_cell_volume 123.00536435
_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
Zn Zn0 1 0.69065500 0.30934500 0.50000000 1
Zn Zn1 1 0.30934500 0.69065500 0.50000000 1
P P2 1 0.78545100 0.78545100 0.90707600 1
P P3 1 0.21454900 0.21454900 0.09292400 1
O O4 1 0.93019700 0.62605900 0.72292200 1
O O5 1 0.37394100 0.06980300 0.27707800 1
O O6 1 0.06980300 0.37394100 0.27707800 1
O O7 1 0.62605900 0.93019700 0.72292200 1
O O8 1 0.38011400 0.38011400 0.78722000 1
O O9 1 0.00000000 0.00000000 0.00000000 1
O O10 1 0.61988600 0.61988600 0.21278000 1
| # generated using pymatgen
data_Zn2P2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65253000
_cell_length_b 8.38863000
_cell_length_c 4.55848978
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.74595292
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2P2O7
_chemical_formula_sum 'Zn4 P4 O14'
_cell_volume 246.01072853
_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 0.50000000 0.80934500 0.50000000 1.0
Zn Zn1 1 0.50000000 0.19065500 0.50000000 1.0
Zn Zn2 1 0.00000000 0.30934500 0.50000000 1.0
Zn Zn3 1 0.00000000 0.69065500 0.50000000 1.0
P P4 1 0.21454900 0.00000000 0.90707600 1.0
P P5 1 0.78545100 0.00000000 0.09292400 1.0
P P6 1 0.71454900 0.50000000 0.90707600 1.0
P P7 1 0.28545100 0.50000000 0.09292400 1.0
O O8 1 0.22187200 0.84793100 0.72292200 1.0
O O9 1 0.77812800 0.84793100 0.27707800 1.0
O O10 1 0.77812800 0.15206900 0.27707800 1.0
O O11 1 0.22187200 0.15206900 0.72292200 1.0
O O12 1 0.61988600 0.00000000 0.78722000 1.0
O O13 1 0.00000000 0.00000000 0.00000000 1.0
O O14 1 0.38011400 0.00000000 0.21278000 1.0
O O15 1 0.72187200 0.34793100 0.72292200 1.0
O O16 1 0.27812800 0.34793100 0.27707800 1.0
O O17 1 0.27812800 0.65206900 0.27707800 1.0
O O18 1 0.72187200 0.65206900 0.72292200 1.0
O O19 1 0.11988600 0.50000000 0.78722000 1.0
O O20 1 0.50000000 0.50000000 0.00000000 1.0
O O21 1 0.88011400 0.50000000 0.21278000 1.0
| [
[
1.9248878772244635,
1.5791987675268995,
2.9594552532935188
],
[
1.5234551695303429,
3.525777125171866,
0.4532300668941486
],
[
-0.408639598541368,
4.009708419896138,
3.1797832750214026
],
[
3.856982645296175,
1.0952674728026273,
0.23290204516626486
],
... | [
[
4.5011156142041795,
0,
-0.7209627604334256
],
[
-1.052772567449373,
5.104975892698765,
-1.2195114693789064
],
[
0,
0,
5.35315955
]
] | [
30,
30,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.399603 | 3.6466 | 0.033597 | 12 | 12 | [
"Zn",
"P",
"O"
] |
mp-932 | mp-932 | ScGa3 | # generated using pymatgen
data_ScGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12161300
_cell_length_b 4.12161300
_cell_length_c 4.12161300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGa3
_chemical_formula_sum 'Sc1 Ga3'
_cell_volume 70.01669928
_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 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.00000000 1
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1
Ga Ga3 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_ScGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12161300
_cell_length_b 4.12161300
_cell_length_c 4.12161300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGa3
_chemical_formula_sum 'Sc1 Ga3'
_cell_volume 70.01669928
_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 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.0608065,
2.0608065,
2.52376008388706e-16
],
[
2.0608065,
0,
2.0608065
],
[
-1.26188004194353e-16,
2.0608065,
2.0608065
]
] | [
[
4.121613,
0,
2.52376008388706e-16
],
[
-2.52376008388706e-16,
4.121613,
2.52376008388706e-16
],
[
0,
0,
4.121613
]
] | [
21,
31,
31,
31
] | [
1,
1,
1
] | -0.500672 | 0 | 0 | 221 | 221 | [
"Sc",
"Ga"
] |
mp-1222123 | mp-1222123 | Mg2ZnO3 | # generated using pymatgen
data_Mg2ZnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03299859
_cell_length_b 3.03299859
_cell_length_c 7.40331600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001289
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZnO3
_chemical_formula_sum 'Mg2 Zn1 O3'
_cell_volume 58.97952620
_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
Mg Mg0 1 0.33333300 0.66666700 0.66580000 1
Mg Mg1 1 0.66666700 0.33333300 0.33420000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.33333300 0.66666700 0.17261900 1
O O4 1 0.66666700 0.33333300 0.82738100 1
O O5 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Mg2ZnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03299859
_cell_length_b 3.03299859
_cell_length_c 7.40331600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZnO3
_chemical_formula_sum 'Mg2 Zn1 O3'
_cell_volume 58.97953382
_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
Mg Mg0 1 0.33333333 0.66666667 0.66580000 1.0
Mg Mg1 1 0.66666667 0.33333333 0.33420000 1.0
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.33333333 0.66666667 0.17261900 1.0
O O4 1 0.66666667 0.33333333 0.82738100 1.0
O O5 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.5164989995369724,
0.8755513330560065,
2.474188207200001
],
[
-4.82317815282183e-16,
1.751102666112013,
4.929127792800001
],
[
0,
0,
0
],
[
1.5164989995369724,
0.8755513330560065,
6.125362995396001
],
[
-4.82317815282183e-16,
1.7511026661120... | [
[
3.0329979990739453,
0,
8.591784070120964e-16
],
[
-1.5164989995369733,
2.626653999168019,
1.857176007530968e-16
],
[
0,
0,
7.403316
]
] | [
12,
12,
30,
8,
8,
8
] | [
1,
1,
1
] | -2.585231 | 2.8833 | 0.047312 | 164 | 164 | [
"Mg",
"O",
"Zn"
] |
mp-570907 | mp-570907 | Tm(GeRu)2 | # generated using pymatgen
data_Tm(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74829965
_cell_length_b 5.74829965
_cell_length_c 5.74829965
_cell_angle_alpha 136.45857782
_cell_angle_beta 136.45857782
_cell_angle_gamma 63.27215796
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(GeRu)2
_chemical_formula_sum 'Tm1 Ge2 Ru2'
_cell_volume 88.98316485
_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
Ge Ge1 1 0.37044200 0.37044200 0.00000000 1
Ge Ge2 1 0.62955800 0.62955800 0.00000000 1
Ru Ru3 1 0.25000000 0.75000000 0.50000000 1
Ru Ru4 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_Tm(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26401000
_cell_length_b 4.26401000
_cell_length_c 9.78816800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(GeRu)2
_chemical_formula_sum 'Tm2 Ge4 Ru4'
_cell_volume 177.96632989
_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 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.00000000 0.00000000 0.62955800 1.0
Ge Ge3 1 0.50000000 0.50000000 0.87044200 1.0
Ge Ge4 1 0.50000000 0.50000000 0.12955800 1.0
Ge Ge5 1 0.00000000 0.00000000 0.37044200 1.0
Ru Ru6 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru7 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru8 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
1.2329301313123375,
1.4481263170234284,
3.0871210237991655
],
[
2.0953375362640645,
2.461058702557042,
-0.5018056306907546
],
[
0.5162598464443284,
2.9318887646853526,
1.2926576968069654
],
[
2.812007821132074,
0.9772962548951175... | [
[
3.959881808475946,
0,
-1.5814921289513135
],
[
-0.631614140899544,
3.90918501958047,
-1.5814921279402756
],
[
0,
0,
5.74829965
]
] | [
69,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.62736 | 0 | 0 | 139 | 139 | [
"Ge",
"Ru",
"Tm"
] |
mp-1223914 | mp-1223914 | Ho4ZrAl15 | # generated using pymatgen
data_Ho4ZrAl15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20775700
_cell_length_b 4.20775700
_cell_length_c 21.10191600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho4ZrAl15
_chemical_formula_sum 'Ho4 Zr1 Al15'
_cell_volume 373.61404349
_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
Ho Ho0 1 0.00000000 0.00000000 0.19781300 1
Ho Ho1 1 0.00000000 0.00000000 0.39962200 1
Ho Ho2 1 0.00000000 0.00000000 0.60037800 1
Ho Ho3 1 0.00000000 0.00000000 0.80218700 1
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1
Al Al5 1 0.50000000 0.50000000 0.00000000 1
Al Al6 1 0.50000000 0.50000000 0.19837700 1
Al Al7 1 0.50000000 0.50000000 0.39949000 1
Al Al8 1 0.50000000 0.50000000 0.60051000 1
Al Al9 1 0.50000000 0.50000000 0.80162300 1
Al Al10 1 0.50000000 0.00000000 0.09656200 1
Al Al11 1 0.50000000 0.00000000 0.29915700 1
Al Al12 1 0.50000000 0.00000000 0.50000000 1
Al Al13 1 0.50000000 0.00000000 0.70084300 1
Al Al14 1 0.50000000 0.00000000 0.90343800 1
Al Al15 1 0.00000000 0.50000000 0.09656200 1
Al Al16 1 0.00000000 0.50000000 0.29915700 1
Al Al17 1 0.00000000 0.50000000 0.50000000 1
Al Al18 1 0.00000000 0.50000000 0.70084300 1
Al Al19 1 0.00000000 0.50000000 0.90343800 1
| # generated using pymatgen
data_Ho4ZrAl15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20775700
_cell_length_b 4.20775700
_cell_length_c 21.10191600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho4ZrAl15
_chemical_formula_sum 'Ho4 Zr1 Al15'
_cell_volume 373.61404349
_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
Ho Ho0 1 0.00000000 0.00000000 0.19781300 1.0
Ho Ho1 1 0.00000000 0.00000000 0.39962200 1.0
Ho Ho2 1 0.00000000 0.00000000 0.60037800 1.0
Ho Ho3 1 0.00000000 0.00000000 0.80218700 1.0
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.50000000 0.50000000 0.00000000 1.0
Al Al6 1 0.50000000 0.50000000 0.19837700 1.0
Al Al7 1 0.50000000 0.50000000 0.39949000 1.0
Al Al8 1 0.50000000 0.50000000 0.60051000 1.0
Al Al9 1 0.50000000 0.50000000 0.80162300 1.0
Al Al10 1 0.50000000 0.00000000 0.09656200 1.0
Al Al11 1 0.50000000 0.00000000 0.29915700 1.0
Al Al12 1 0.50000000 0.00000000 0.50000000 1.0
Al Al13 1 0.50000000 0.00000000 0.70084300 1.0
Al Al14 1 0.50000000 0.00000000 0.90343800 1.0
Al Al15 1 0.00000000 0.50000000 0.09656200 1.0
Al Al16 1 0.00000000 0.50000000 0.29915700 1.0
Al Al17 1 0.00000000 0.50000000 0.50000000 1.0
Al Al18 1 0.00000000 0.50000000 0.70084300 1.0
Al Al19 1 0.00000000 0.50000000 0.90343800 1.0
| [
[
0,
0,
4.174233309708
],
[
0,
0,
8.432789875751999
],
[
0,
0,
12.669126124247999
],
[
0,
0,
16.927682690292
],
[
0,
0,
0
],
[
2.1038785,
2.1038785,
2.5765080708199346e-16
],
[
2.1038785,
2.1038785,
4.1861347... | [
[
4.207757,
0,
2.5765080708199346e-16
],
[
-2.5765080708199346e-16,
4.207757,
2.5765080708199346e-16
],
[
0,
0,
21.101916
]
] | [
67,
67,
67,
67,
40,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.42399 | 0 | 0.011135 | 123 | 123 | [
"Al",
"Ho",
"Zr"
] |
mp-1027894 | mp-1027894 | Mo3W(SeS)4 | # generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25699216
_cell_length_b 3.25699216
_cell_length_c 41.62656300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000331
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(SeS)4
_chemical_formula_sum 'Mo3 W1 Se4 S4'
_cell_volume 382.41471752
_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
Mo Mo0 1 0.00000000 0.00000000 0.09255500 1
Mo Mo1 1 0.00000000 0.00000000 0.46680600 1
Mo Mo2 1 0.33333300 0.66666700 0.28017800 1
W W3 1 0.33333300 0.66666700 0.66337900 1
Se Se4 1 0.00000000 0.00000000 0.70439700 1
Se Se5 1 0.33333300 0.66666700 0.42601600 1
Se Se6 1 0.33333300 0.66666700 0.50761100 1
Se Se7 1 0.00000000 0.00000000 0.62232500 1
S S8 1 0.00000000 0.00000000 0.31727000 1
S S9 1 0.33333300 0.66666700 0.05547200 1
S S10 1 0.33333300 0.66666700 0.12965000 1
S S11 1 0.00000000 0.00000000 0.24309000 1
| # generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25699216
_cell_length_b 3.25699216
_cell_length_c 41.62656300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(SeS)4
_chemical_formula_sum 'Mo3 W1 Se4 S4'
_cell_volume 382.41472960
_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
Mo Mo0 1 0.00000000 0.00000000 0.09255500 1.0
Mo Mo1 1 0.00000000 0.00000000 0.46680600 1.0
Mo Mo2 1 0.33333333 0.66666667 0.28017800 1.0
W W3 1 0.33333333 0.66666667 0.66337900 1.0
Se Se4 1 0.00000000 0.00000000 0.70439700 1.0
Se Se5 1 0.33333333 0.66666667 0.42601600 1.0
Se Se6 1 0.33333333 0.66666667 0.50761100 1.0
Se Se7 1 0.00000000 0.00000000 0.62232500 1.0
S S8 1 0.00000000 0.00000000 0.31727000 1.0
S S9 1 0.33333333 0.66666667 0.05547200 1.0
S S10 1 0.33333333 0.66666667 0.12965000 1.0
S S11 1 0.00000000 0.00000000 0.24309000 1.0
| [
[
0,
0,
37.773816461535
],
[
0,
0,
22.195033632222
],
[
1.6284959985253111,
0.9402126658420609,
29.963715831785997
],
[
1.6284959985253111,
0.9402126658420609,
14.012375263622998
],
[
0,
0,
12.304936902488997
],
[
1.6284959985253111... | [
[
3.2569919970506223,
0,
9.226307424309236e-16
],
[
-1.6284959985253114,
2.8206379975261826,
1.994332511796012e-16
],
[
0,
0,
41.626563
]
] | [
42,
42,
42,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.052793 | 1.5319 | 0.07508 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-974523 | mp-974523 | NdErTl2 | # generated using pymatgen
data_NdErTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43651271
_cell_length_b 5.43651271
_cell_length_c 5.43651271
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdErTl2
_chemical_formula_sum 'Nd1 Er1 Tl2'
_cell_volume 113.61776036
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_NdErTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68839001
_cell_length_b 7.68839001
_cell_length_c 7.68839001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdErTl2
_chemical_formula_sum 'Nd4 Er4 Tl8'
_cell_volume 454.47104258
_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 0.00000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.50000000 0.00000000 1.0
Er Er4 1 0.00000000 0.50000000 0.00000000 1.0
Er Er5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.50000000 0.50000000 0.50000000 1.0
Er Er7 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
3.138772076571321,
2.2194470199425633,
5.436512709999999
],
[
4.708158114856982,
3.3291705299138448,
8.154769064999998
],
[
1.5693860382856606,
1.1097235099712817,
2.7182563549999994
]
] | [
[
4.708158114856983,
0,
2.7182563549999994
],
[
1.56938603828566,
4.438894039885127,
2.7182563549999994
],
[
0,
0,
5.43651271
]
] | [
60,
68,
81,
81
] | [
1,
1,
1
] | -0.346497 | 0 | 0.003114 | 225 | 225 | [
"Nd",
"Er",
"Tl"
] |
mp-552537 | mp-552537 | Sr2CuBrO2 | # generated using pymatgen
data_Sr2CuBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.83491863
_cell_length_b 9.83491863
_cell_length_c 9.83491884
_cell_angle_alpha 23.91360152
_cell_angle_beta 23.91360152
_cell_angle_gamma 23.91360392
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuBrO2
_chemical_formula_sum 'Sr2 Cu1 Br1 O2'
_cell_volume 137.33377498
_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 0.25299900 0.25299900 0.25299900 1
Sr Sr1 1 0.74700100 0.74700100 0.74700100 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Br Br3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.43638800 0.43638800 0.43638800 1
O O5 1 0.56361200 0.56361200 0.56361200 1
| # generated using pymatgen
data_Sr2CuBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07508182
_cell_length_b 4.07508182
_cell_length_c 28.64806727
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuBrO2
_chemical_formula_sum 'Sr6 Cu3 Br3 O6'
_cell_volume 412.00133690
_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
Sr Sr0 1 0.00000000 0.00000000 0.25299900 1.0
Sr Sr1 1 0.66666667 0.33333333 0.08033433 1.0
Sr Sr2 1 0.66666667 0.33333333 0.58633233 1.0
Sr Sr3 1 0.33333333 0.66666667 0.41366767 1.0
Sr Sr4 1 0.33333333 0.66666667 0.91966567 1.0
Sr Sr5 1 0.00000000 0.00000000 0.74700100 1.0
Cu Cu6 1 0.33333333 0.66666667 0.16666667 1.0
Cu Cu7 1 1.00000000 1.00000000 0.50000000 1.0
Cu Cu8 1 0.66666667 0.33333333 0.83333333 1.0
Br Br9 1 0.00000000 0.00000000 0.00000000 1.0
Br Br10 1 0.66666667 0.33333333 0.33333333 1.0
Br Br11 1 0.33333333 0.66666667 0.66666667 1.0
O O12 1 0.33333333 0.66666667 0.10305467 1.0
O O13 1 0.33333333 0.66666667 0.23027867 1.0
O O14 1 0.00000000 0.00000000 0.43638800 1.0
O O15 1 0.00000000 0.00000000 0.56361200 1.0
O O16 1 0.66666667 0.33333333 0.76972133 1.0
O O17 1 0.66666667 0.33333333 0.89694533 1.0
| [
[
1.4903184447232376,
0.8861662535070308,
2.797434632239658
],
[
4.400291576356836,
2.6164810040198008,
8.725987668418828
],
[
2.9453050105400376,
1.7513236287634162,
5.761711150329242
],
[
0,
0,
0
],
[
2.5705915258790917,
1.528513231417619,
... | [
[
3.9866689581410646,
0,
0.8442517303292428
],
[
1.90394106293901,
3.5026472575268324,
0.8442517303292423
],
[
0,
0,
9.83491884
]
] | [
38,
38,
29,
35,
8,
8
] | [
1,
1,
1
] | -2.412105 | 2.3755 | 0 | 166 | 166 | [
"Br",
"Cu",
"O",
"Sr"
] |
mp-9459 | mp-9459 | Y4C5 | # generated using pymatgen
data_Y4C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68341200
_cell_length_b 6.60634500
_cell_length_c 11.99585800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4C5
_chemical_formula_sum 'Y8 C10'
_cell_volume 291.90589442
_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 0.00000000 0.25658500 0.54286900 1
Y Y1 1 0.00000000 0.74341500 0.45713100 1
Y Y2 1 0.00000000 0.75658500 0.95713100 1
Y Y3 1 0.00000000 0.24341500 0.04286900 1
Y Y4 1 0.50000000 0.10678400 0.80402300 1
Y Y5 1 0.50000000 0.89321600 0.19597700 1
Y Y6 1 0.50000000 0.60678400 0.69597700 1
Y Y7 1 0.50000000 0.39321600 0.30402300 1
C C8 1 0.50000000 0.50000000 0.50000000 1
C C9 1 0.50000000 0.00000000 0.00000000 1
C C10 1 0.00000000 0.36043800 0.73608500 1
C C11 1 0.00000000 0.63956200 0.26391500 1
C C12 1 0.00000000 0.86043800 0.76391500 1
C C13 1 0.00000000 0.13956200 0.23608500 1
C C14 1 0.00000000 0.40250400 0.84465300 1
C C15 1 0.00000000 0.59749600 0.15534700 1
C C16 1 0.00000000 0.09749600 0.34465300 1
C C17 1 0.00000000 0.90250400 0.65534700 1
| # generated using pymatgen
data_Y4C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68341200
_cell_length_b 6.60634500
_cell_length_c 11.99585800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4C5
_chemical_formula_sum 'Y8 C10'
_cell_volume 291.90589442
_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 0.00000000 0.25658500 0.54286900 1.0
Y Y1 1 0.00000000 0.74341500 0.45713100 1.0
Y Y2 1 0.00000000 0.75658500 0.95713100 1.0
Y Y3 1 0.00000000 0.24341500 0.04286900 1.0
Y Y4 1 0.50000000 0.10678400 0.80402300 1.0
Y Y5 1 0.50000000 0.89321600 0.19597700 1.0
Y Y6 1 0.50000000 0.60678400 0.69597700 1.0
Y Y7 1 0.50000000 0.39321600 0.30402300 1.0
C C8 1 0.50000000 0.50000000 0.50000000 1.0
C C9 1 0.50000000 0.00000000 0.00000000 1.0
C C10 1 0.00000000 0.36043800 0.73608500 1.0
C C11 1 0.00000000 0.63956200 0.26391500 1.0
C C12 1 0.00000000 0.86043800 0.76391500 1.0
C C13 1 0.00000000 0.13956200 0.23608500 1.0
C C14 1 0.00000000 0.40250400 0.84465300 1.0
C C15 1 0.00000000 0.59749600 0.15534700 1.0
C C16 1 0.00000000 0.09749600 0.34465300 1.0
C C17 1 0.00000000 0.90250400 0.65534700 1.0
| [
[
-1.0379426785471361e-16,
1.695089031825,
6.5121794366020005
],
[
-3.0072769506094244e-16,
4.911255968175,
5.4836785633980005
],
[
-3.060552493125416e-16,
4.998261531824999,
11.481607563398
],
[
-9.846671360311441e-17,
1.608083468175,
0.5142504366020001
... | [
[
3.683412,
0,
2.2554393578704755e-16
],
[
-4.0452196291565604e-16,
6.606345,
4.0452196291565604e-16
],
[
0,
0,
11.995858
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.325349 | 0 | 0 | 55 | 55 | [
"Y",
"C"
] |
mp-756930 | mp-756930 | BaCaO2 | # generated using pymatgen
data_BaCaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76412400
_cell_length_b 6.32443000
_cell_length_c 12.26173400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaO2
_chemical_formula_sum 'Ba4 Ca4 O8'
_cell_volume 291.90208856
_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 0.25000000 0.59357500 0.64221400 1
Ba Ba1 1 0.25000000 0.09357500 0.85778600 1
Ba Ba2 1 0.75000000 0.40642500 0.35778600 1
Ba Ba3 1 0.75000000 0.90642500 0.14221400 1
Ca Ca4 1 0.25000000 0.90897900 0.39270900 1
Ca Ca5 1 0.25000000 0.40897900 0.10729100 1
Ca Ca6 1 0.75000000 0.59102100 0.89270900 1
Ca Ca7 1 0.75000000 0.09102100 0.60729100 1
O O8 1 0.25000000 0.21587800 0.51831800 1
O O9 1 0.25000000 0.71587800 0.98168200 1
O O10 1 0.25000000 0.65115500 0.25228500 1
O O11 1 0.25000000 0.15115500 0.24771500 1
O O12 1 0.75000000 0.84884500 0.75228500 1
O O13 1 0.75000000 0.34884500 0.74771500 1
O O14 1 0.75000000 0.78412200 0.48168200 1
O O15 1 0.75000000 0.28412200 0.01831800 1
| # generated using pymatgen
data_BaCaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76412400
_cell_length_b 6.32443000
_cell_length_c 12.26173400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaO2
_chemical_formula_sum 'Ba4 Ca4 O8'
_cell_volume 291.90208856
_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 0.25000000 0.09357500 0.14221400 1.0
Ba Ba1 1 0.25000000 0.59357500 0.35778600 1.0
Ba Ba2 1 0.75000000 0.90642500 0.85778600 1.0
Ba Ba3 1 0.75000000 0.40642500 0.64221400 1.0
Ca Ca4 1 0.25000000 0.40897900 0.89270900 1.0
Ca Ca5 1 0.25000000 0.90897900 0.60729100 1.0
Ca Ca6 1 0.75000000 0.09102100 0.39270900 1.0
Ca Ca7 1 0.75000000 0.59102100 0.10729100 1.0
O O8 1 0.25000000 0.71587800 0.01831800 1.0
O O9 1 0.25000000 0.21587800 0.48168200 1.0
O O10 1 0.25000000 0.15115500 0.75228500 1.0
O O11 1 0.25000000 0.65115500 0.74771500 1.0
O O12 1 0.75000000 0.34884500 0.25228500 1.0
O O13 1 0.75000000 0.84884500 0.24771500 1.0
O O14 1 0.75000000 0.28412200 0.98168200 1.0
O O15 1 0.75000000 0.78412200 0.51831800 1.0
| [
[
0.9410309999999997,
3.75402353725,
7.874657239076
],
[
0.941031,
0.59180853725,
10.517943760924002
],
[
2.823093,
2.57040646275,
4.387076760924001
],
[
2.8230929999999996,
5.732621462750001,
1.7437902390760007
],
[
0.9410309999999996,
5.74877... | [
[
3.764124,
0,
2.3048612040968656e-16
],
[
-3.872596477965748e-16,
6.32443,
3.872596477965748e-16
],
[
0,
0,
12.261734
]
] | [
56,
56,
56,
56,
20,
20,
20,
20,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.01071 | 2.8157 | 0.05412 | 62 | 62 | [
"Ba",
"Ca",
"O"
] |
mp-1206899 | mp-1206899 | Ho3(FeGe)4 | # generated using pymatgen
data_Ho3(FeGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83821650
_cell_length_b 7.83821650
_cell_length_c 7.83821650
_cell_angle_alpha 148.97574402
_cell_angle_beta 129.25793893
_cell_angle_gamma 60.67507296
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3(FeGe)4
_chemical_formula_sum 'Ho3 Fe4 Ge4'
_cell_volume 190.50844015
_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
Ho Ho0 1 0.37135400 0.87135400 0.50000000 1
Ho Ho1 1 0.62864600 0.12864600 0.50000000 1
Ho Ho2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.64419700 0.32502400 0.31917300 1
Fe Fe4 1 0.35580300 0.67497600 0.68082700 1
Fe Fe5 1 0.00585000 0.32502400 0.68082700 1
Fe Fe6 1 0.99415000 0.67497600 0.31917300 1
Ge Ge7 1 0.22060900 0.22060900 0.00000000 1
Ge Ge8 1 0.77939100 0.77939100 0.00000000 1
Ge Ge9 1 0.69583600 0.50000000 0.19583600 1
Ge Ge10 1 0.30416400 0.50000000 0.80416400 1
| # generated using pymatgen
data_Ho3(FeGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19254200
_cell_length_b 6.71701200
_cell_length_c 13.52977801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3(FeGe)4
_chemical_formula_sum 'Ho6 Fe8 Ge8'
_cell_volume 381.01688093
_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
Ho Ho0 1 0.00000000 0.50000000 0.12864600 1.0
Ho Ho1 1 0.50000000 0.00000000 0.37135400 1.0
Ho Ho2 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho3 1 0.50000000 0.00000000 0.62864600 1.0
Ho Ho4 1 0.00000000 0.50000000 0.87135400 1.0
Ho Ho5 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.81917300 0.17497600 1.0
Fe Fe7 1 0.00000000 0.68082700 0.32502400 1.0
Fe Fe8 1 0.50000000 0.18082700 0.17497600 1.0
Fe Fe9 1 0.00000000 0.31917300 0.32502400 1.0
Fe Fe10 1 0.00000000 0.31917300 0.67497600 1.0
Fe Fe11 1 0.50000000 0.18082700 0.82502400 1.0
Fe Fe12 1 0.00000000 0.68082700 0.67497600 1.0
Fe Fe13 1 0.50000000 0.81917300 0.82502400 1.0
Ge Ge14 1 0.50000000 0.50000000 0.27939100 1.0
Ge Ge15 1 0.00000000 0.00000000 0.22060900 1.0
Ge Ge16 1 0.50000000 0.69583600 0.00000000 1.0
Ge Ge17 1 0.50000000 0.30416400 0.00000000 1.0
Ge Ge18 1 0.00000000 0.00000000 0.77939100 1.0
Ge Ge19 1 0.50000000 0.50000000 0.72060900 1.0
Ge Ge20 1 0.00000000 0.19583600 0.50000000 1.0
Ge Ge21 1 0.00000000 0.80416400 0.50000000 1.0
| [
[
0.017530767264690578,
3.782166897881676,
0.0631619849808947
],
[
3.2234708723134773,
2.234203043041635,
3.775697091239313
],
[
0,
0,
0
],
[
2.442560819650164,
2.1406424740903365,
0.9621392112075767
],
[
0.7984408199280043,
3.8757274668329735,... | [
[
4.039823898899133,
0,
-1.1212632645847314
],
[
-0.7988222593209644,
6.016369940923311,
-2.8780941591950597
],
[
0,
0,
7.8382165
]
] | [
67,
67,
67,
26,
26,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.487772 | 0 | 0.027422 | 71 | 71 | [
"Fe",
"Ge",
"Ho"
] |
mp-11733 | mp-11733 | Lu3InN | # generated using pymatgen
data_Lu3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68434000
_cell_length_b 4.68434000
_cell_length_c 4.68434000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3InN
_chemical_formula_sum 'Lu3 In1 N1'
_cell_volume 102.78866578
_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
Lu Lu0 1 0.50000000 0.50000000 0.00000000 1
Lu Lu1 1 0.00000000 0.50000000 0.50000000 1
Lu Lu2 1 0.50000000 0.00000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Lu3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68434000
_cell_length_b 4.68434000
_cell_length_c 4.68434000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3InN
_chemical_formula_sum 'Lu3 In1 N1'
_cell_volume 102.78866578
_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
Lu Lu0 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.00000000 0.50000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.34217,
2.34217,
2.868330993558956e-16
],
[
-1.434165496779478e-16,
2.34217,
2.34217
],
[
2.34217,
0,
2.34217
],
[
0,
0,
0
],
[
2.34217,
2.34217,
2.3421700000000003
]
] | [
[
4.68434,
0,
2.868330993558956e-16
],
[
-2.868330993558956e-16,
4.68434,
2.868330993558956e-16
],
[
0,
0,
4.68434
]
] | [
71,
71,
71,
49,
7
] | [
1,
1,
1
] | -1.090059 | 0 | 0 | 221 | 221 | [
"Lu",
"In",
"N"
] |
mp-11500 | mp-11500 | MnNi | # generated using pymatgen
data_MnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91620500
_cell_length_b 2.91620500
_cell_length_c 2.91620500
_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 24.80014104
_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 2.91620500
_cell_length_b 2.91620500
_cell_length_c 2.91620500
_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 24.80014104
_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
],
[
1.4581025,
1.4581025,
1.4581025000000003
]
] | [
[
2.916205,
0,
1.7856605594537538e-16
],
[
-1.7856605594537538e-16,
2.916205,
1.7856605594537538e-16
],
[
0,
0,
2.916205
]
] | [
25,
28
] | [
1,
1,
1
] | -0.041736 | 0 | 0.035324 | 221 | 221 | [
"Mn",
"Ni"
] |
mp-1222453 | mp-1222453 | LiLa4CuO8 | # generated using pymatgen
data_LiLa4CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03221085
_cell_length_b 7.03221085
_cell_length_c 7.56149593
_cell_angle_alpha 74.43248294
_cell_angle_beta 74.43248294
_cell_angle_gamma 31.48770029
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa4CuO8
_chemical_formula_sum 'Li1 La4 Cu1 O8'
_cell_volume 187.56382342
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.36150700 0.36150700 0.30979700 1
La La2 1 0.36429000 0.36429000 0.82681500 1
La La3 1 0.63849300 0.63849300 0.69020300 1
La La4 1 0.63571000 0.63571000 0.17318500 1
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.99893300 0.99893300 0.25932400 1
O O7 1 0.00106700 0.00106700 0.74067600 1
O O8 1 0.50000000 0.50000000 0.00000000 1
O O9 1 0.50000000 0.50000000 0.50000000 1
O O10 1 0.18063300 0.18063300 0.40845300 1
O O11 1 0.18162700 0.18162700 0.91010200 1
O O12 1 0.81936700 0.81936700 0.59154700 1
O O13 1 0.81837300 0.81837300 0.08989800 1
| # generated using pymatgen
data_LiLa4CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.53678600
_cell_length_b 3.81620000
_cell_length_c 7.56149593
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.19064895
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa4CuO8
_chemical_formula_sum 'Li2 La8 Cu2 O16'
_cell_volume 375.12764699
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
La La2 1 0.86150700 0.50000000 0.69020300 1.0
La La3 1 0.86429000 0.50000000 0.17318500 1.0
La La4 1 0.63849300 0.00000000 0.30979700 1.0
La La5 1 0.63571000 0.00000000 0.82681500 1.0
La La6 1 0.36150700 0.00000000 0.69020300 1.0
La La7 1 0.36429000 0.00000000 0.17318500 1.0
La La8 1 0.13849300 0.50000000 0.30979700 1.0
La La9 1 0.13571000 0.50000000 0.82681500 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.50000000 1.0
O O12 1 0.99893300 0.00000000 0.74067600 1.0
O O13 1 0.50106700 0.50000000 0.25932400 1.0
O O14 1 0.00000000 0.50000000 0.00000000 1.0
O O15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.68063300 0.50000000 0.59154700 1.0
O O17 1 0.68162700 0.50000000 0.08989800 1.0
O O18 1 0.81936700 0.00000000 0.40845300 1.0
O O19 1 0.81837300 0.00000000 0.91010200 1.0
O O20 1 0.49893300 0.50000000 0.74067600 1.0
O O21 1 0.00106700 0.00000000 0.25932400 1.0
O O22 1 0.50000000 0.00000000 0.00000000 1.0
O O23 1 0.50000000 0.00000000 0.50000000 1.0
O O24 1 0.18063300 0.00000000 0.59154700 1.0
O O25 1 0.18162700 0.00000000 0.08989800 1.0
O O26 1 0.31936700 0.50000000 0.40845300 1.0
O O27 1 0.31837300 0.50000000 0.91010200 1.0
| [
[
0,
0,
0
],
[
1.9081000007227353,
1.8003960265021357,
1.819783979295469
],
[
1.908100000722735,
1.7642172872029984,
5.739717974748414
],
[
-8.320125374768231e-16,
4.699557135398234,
3.854451311788697
],
[
-1.1850265195828717e-15,
4.73573587469... | [
[
3.8162000014454707,
0,
2.3367485583381604e-16
],
[
-1.9081000007227358,
6.49995316190037,
-1.8872606389158344
],
[
0,
0,
7.56149593
]
] | [
3,
57,
57,
57,
57,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.135026 | 0.0002 | 0.046671 | 12 | 12 | [
"Cu",
"La",
"Li",
"O"
] |
mp-555272 | mp-555272 | Na5Zr2F13 | # generated using pymatgen
data_Na5Zr2F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51829812
_cell_length_b 6.51829812
_cell_length_c 8.57290103
_cell_angle_alpha 83.42830505
_cell_angle_beta 83.42830505
_cell_angle_gamma 50.73420927
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5Zr2F13
_chemical_formula_sum 'Na5 Zr2 F13'
_cell_volume 279.73566296
_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 0.66298400 0.66298400 0.07081100 1
Na Na1 1 0.22239300 0.22239300 0.34622100 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Na Na3 1 0.77760700 0.77760700 0.65377900 1
Na Na4 1 0.33701600 0.33701600 0.92918900 1
Zr Zr5 1 0.07322100 0.07322100 0.75622000 1
Zr Zr6 1 0.92677900 0.92677900 0.24378000 1
F F7 1 0.05550200 0.58086500 0.14345500 1
F F8 1 0.82330800 0.29983300 0.24889100 1
F F9 1 0.58086500 0.05550200 0.14345500 1
F F10 1 0.35902300 0.90737800 0.57026000 1
F F11 1 0.17669200 0.70016700 0.75110900 1
F F12 1 0.94449800 0.41913500 0.85654500 1
F F13 1 0.41913500 0.94449800 0.85654500 1
F F14 1 0.90737800 0.35902300 0.57026000 1
F F15 1 0.09262200 0.64097700 0.42974000 1
F F16 1 0.64097700 0.09262200 0.42974000 1
F F17 1 0.29983300 0.82330800 0.24889100 1
F F18 1 0.70016700 0.17669200 0.75110900 1
F F19 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Na5Zr2F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.77962601
_cell_length_b 5.58509200
_cell_length_c 8.57290103
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.27655036
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5Zr2F13
_chemical_formula_sum 'Na10 Zr4 F26'
_cell_volume 559.47132669
_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 0.66298400 0.00000000 0.92918900 1.0
Na Na1 1 0.72239300 0.50000000 0.65377900 1.0
Na Na2 1 0.00000000 0.50000000 0.50000000 1.0
Na Na3 1 0.77760700 0.00000000 0.34622100 1.0
Na Na4 1 0.83701600 0.50000000 0.07081100 1.0
Na Na5 1 0.16298400 0.50000000 0.92918900 1.0
Na Na6 1 0.22239300 0.00000000 0.65377900 1.0
Na Na7 1 0.50000000 0.00000000 0.50000000 1.0
Na Na8 1 0.27760700 0.50000000 0.34622100 1.0
Na Na9 1 0.33701600 0.00000000 0.07081100 1.0
Zr Zr10 1 0.57322100 0.50000000 0.24378000 1.0
Zr Zr11 1 0.92677900 0.00000000 0.75622000 1.0
Zr Zr12 1 0.07322100 0.00000000 0.24378000 1.0
Zr Zr13 1 0.42677900 0.50000000 0.75622000 1.0
F F14 1 0.81818350 0.76268150 0.85654500 1.0
F F15 1 0.56157050 0.73826250 0.75110900 1.0
F F16 1 0.81818350 0.23731850 0.85654500 1.0
F F17 1 0.63320050 0.27417750 0.42974000 1.0
F F18 1 0.93842950 0.76173750 0.24889100 1.0
F F19 1 0.68181650 0.73731850 0.14345500 1.0
F F20 1 0.68181650 0.26268150 0.14345500 1.0
F F21 1 0.63320050 0.72582250 0.42974000 1.0
F F22 1 0.86679950 0.77417750 0.57026000 1.0
F F23 1 0.86679950 0.22582250 0.57026000 1.0
F F24 1 0.56157050 0.26173750 0.75110900 1.0
F F25 1 0.93842950 0.23826250 0.24889100 1.0
F F26 1 0.00000000 0.00000000 0.00000000 1.0
F F27 1 0.31818350 0.26268150 0.85654500 1.0
F F28 1 0.06157050 0.23826250 0.75110900 1.0
F F29 1 0.31818350 0.73731850 0.85654500 1.0
F F30 1 0.13320050 0.77417750 0.42974000 1.0
F F31 1 0.43842950 0.26173750 0.24889100 1.0
F F32 1 0.18181650 0.23731850 0.14345500 1.0
F F33 1 0.18181650 0.76268150 0.14345500 1.0
F F34 1 0.13320050 0.22582250 0.42974000 1.0
F F35 1 0.36679950 0.27417750 0.57026000 1.0
F F36 1 0.36679950 0.72582250 0.57026000 1.0
F F37 1 0.06157050 0.76173750 0.75110900 1.0
F F38 1 0.43842950 0.73826250 0.24889100 1.0
F F39 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.9800381653069068e-16,
3.9379501265922894,
0.10423071058298514
],
[
2.7925460014608863,
3.2437703871415775,
2.553931102204675
],
[
2.7925460014608854,
6.486343230541443e-16,
4.286450515
],
[
2.5090081935384506e-16,
2.59860820407114,
5.272974212083986
... | [
[
5.585092002921771,
0,
3.419882522160813e-16
],
[
-2.792546001460885,
5.842378591212716,
-0.7459957157113389
],
[
0,
0,
8.57290103
]
] | [
11,
11,
11,
11,
11,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.576124 | 6.0965 | 0 | 12 | 12 | [
"F",
"Na",
"Zr"
] |
mp-1218445 | mp-1218445 | Sr3Ca(CuO2)4 | # generated using pymatgen
data_Sr3Ca(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42396100
_cell_length_b 3.94792900
_cell_length_c 15.68480900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ca(CuO2)4
_chemical_formula_sum 'Sr3 Ca1 Cu4 O8'
_cell_volume 212.02026717
_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 0.50000000 0.50000000 0.24827300 1
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1
Sr Sr2 1 0.50000000 0.50000000 0.75172700 1
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1
Cu Cu4 1 0.00000000 0.00000000 0.87723000 1
Cu Cu5 1 0.00000000 0.00000000 0.12277000 1
Cu Cu6 1 0.00000000 0.00000000 0.37446700 1
Cu Cu7 1 0.00000000 0.00000000 0.62553300 1
O O8 1 0.00000000 0.50000000 0.88222600 1
O O9 1 0.00000000 0.50000000 0.11777400 1
O O10 1 0.00000000 0.50000000 0.37419400 1
O O11 1 0.00000000 0.50000000 0.62580600 1
O O12 1 0.00000000 0.00000000 0.00000000 1
O O13 1 0.00000000 0.00000000 0.24829900 1
O O14 1 0.00000000 0.00000000 0.50000000 1
O O15 1 0.00000000 0.00000000 0.75170100 1
| # generated using pymatgen
data_Sr3Ca(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42396100
_cell_length_b 3.94792900
_cell_length_c 15.68480900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ca(CuO2)4
_chemical_formula_sum 'Sr3 Ca1 Cu4 O8'
_cell_volume 212.02026717
_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 0.50000000 0.50000000 0.24827300 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.50000000 0.75172700 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.87723000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.12277000 1.0
Cu Cu6 1 0.00000000 0.00000000 0.37446700 1.0
Cu Cu7 1 0.00000000 0.00000000 0.62553300 1.0
O O8 1 0.00000000 0.50000000 0.88222600 1.0
O O9 1 0.00000000 0.50000000 0.11777400 1.0
O O10 1 0.00000000 0.50000000 0.37419400 1.0
O O11 1 0.00000000 0.50000000 0.62580600 1.0
O O12 1 0.00000000 0.00000000 0.00000000 1.0
O O13 1 0.00000000 0.00000000 0.24829900 1.0
O O14 1 0.00000000 0.00000000 0.50000000 1.0
O O15 1 0.00000000 0.00000000 0.75170100 1.0
| [
[
1.7119804999999997,
1.9739645,
3.8941145848570002
],
[
1.7119804999999997,
1.9739645,
7.8424045
],
[
1.7119804999999997,
1.9739645,
11.790694415143001
],
[
1.7119804999999997,
1.9739645,
2.2569903730415954e-16
],
[
0,
0,
13.75918499907
... | [
[
3.423961,
0,
2.0965714395276852e-16
],
[
-2.4174093065555055e-16,
3.947929,
2.4174093065555055e-16
],
[
0,
0,
15.684809
]
] | [
38,
38,
38,
20,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.084424 | 0 | 0.009556 | 47 | 47 | [
"Ca",
"Cu",
"O",
"Sr"
] |
mp-558046 | mp-558046 | KMnF3 | # generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00742500
_cell_length_b 6.03319400
_cell_length_c 8.49788500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnF3
_chemical_formula_sum 'K4 Mn4 F12'
_cell_volume 307.99700798
_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 0.99111800 0.00195000 0.25000000 1
K K1 1 0.49111800 0.49805000 0.25000000 1
K K2 1 0.50888200 0.50195000 0.75000000 1
K K3 1 0.00888200 0.99805000 0.75000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1
Mn Mn6 1 0.50000000 0.00000000 0.00000000 1
Mn Mn7 1 0.00000000 0.50000000 0.50000000 1
F F8 1 0.73517000 0.26481100 0.47748100 1
F F9 1 0.23517000 0.23518900 0.02251900 1
F F10 1 0.76483000 0.76481100 0.52251900 1
F F11 1 0.26483000 0.73518900 0.97748100 1
F F12 1 0.26483000 0.73518900 0.52251900 1
F F13 1 0.76483000 0.76481100 0.97748100 1
F F14 1 0.23517000 0.23518900 0.47748100 1
F F15 1 0.73517000 0.26481100 0.02251900 1
F F16 1 0.50325700 0.95653900 0.25000000 1
F F17 1 0.00325700 0.54346100 0.25000000 1
F F18 1 0.99674300 0.45653900 0.75000000 1
F F19 1 0.49674300 0.04346100 0.75000000 1
| # generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00742500
_cell_length_b 6.03319400
_cell_length_c 8.49788500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnF3
_chemical_formula_sum 'K4 Mn4 F12'
_cell_volume 307.99700798
_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 0.99111800 0.00195000 0.75000000 1.0
K K1 1 0.49111800 0.49805000 0.75000000 1.0
K K2 1 0.50888200 0.50195000 0.25000000 1.0
K K3 1 0.00888200 0.99805000 0.25000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn7 1 0.00000000 0.50000000 0.50000000 1.0
F F8 1 0.73517000 0.26481100 0.52251900 1.0
F F9 1 0.23517000 0.23518900 0.97748100 1.0
F F10 1 0.76483000 0.76481100 0.47748100 1.0
F F11 1 0.26483000 0.73518900 0.02251900 1.0
F F12 1 0.26483000 0.73518900 0.47748100 1.0
F F13 1 0.76483000 0.76481100 0.02251900 1.0
F F14 1 0.23517000 0.23518900 0.52251900 1.0
F F15 1 0.73517000 0.26481100 0.97748100 1.0
F F16 1 0.50325700 0.95653900 0.75000000 1.0
F F17 1 0.00325700 0.54346100 0.75000000 1.0
F F18 1 0.99674300 0.45653900 0.25000000 1.0
F F19 1 0.49674300 0.04346100 0.25000000 1.0
| [
[
5.95406705115,
0.0117647283,
2.1244712500000005
],
[
2.95035455115,
3.0048322717,
2.1244712500000005
],
[
3.0570704488499993,
3.0283617283,
6.37341375
],
[
0.05335794884999962,
6.0214292717,
6.37341375
],
[
-1.847132930183754e-16,
3.016597,
... | [
[
6.007425,
0,
3.678486898683894e-16
],
[
-3.694265860367508e-16,
6.033194,
3.694265860367508e-16
],
[
0,
0,
8.497885
]
] | [
19,
19,
19,
19,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.021348 | 3.2062 | 0 | 62 | 62 | [
"K",
"Mn",
"F"
] |
mp-556139 | mp-556139 | BaZr(PO4)2 | # generated using pymatgen
data_BaZr(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11461808
_cell_length_b 5.11461808
_cell_length_c 8.01650674
_cell_angle_alpha 87.23094614
_cell_angle_beta 87.23094614
_cell_angle_gamma 63.51561826
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZr(PO4)2
_chemical_formula_sum 'Ba1 Zr1 P2 O8'
_cell_volume 187.39571175
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 0.63770900 0.63770900 0.22134700 1
P P3 1 0.36229100 0.36229100 0.77865300 1
O O4 1 0.31333100 0.31333100 0.59917700 1
O O5 1 0.68666900 0.68666900 0.40082300 1
O O6 1 0.30235000 0.77288600 0.19005800 1
O O7 1 0.77288600 0.30235000 0.19005800 1
O O8 1 0.77350000 0.77350000 0.08815300 1
O O9 1 0.69765000 0.22711400 0.80994200 1
O O10 1 0.22650000 0.22650000 0.91184700 1
O O11 1 0.22711400 0.69765000 0.80994200 1
| # generated using pymatgen
data_BaZr(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69772000
_cell_length_b 5.38395200
_cell_length_c 8.01650674
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.25712216
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZr(PO4)2
_chemical_formula_sum 'Ba2 Zr2 P4 O16'
_cell_volume 374.79142378
_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 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
P P4 1 0.36229100 0.00000000 0.22134700 1.0
P P5 1 0.63770900 0.00000000 0.77865300 1.0
P P6 1 0.86229100 0.50000000 0.22134700 1.0
P P7 1 0.13770900 0.50000000 0.77865300 1.0
O O8 1 0.68666900 0.00000000 0.59917700 1.0
O O9 1 0.31333100 0.00000000 0.40082300 1.0
O O10 1 0.46238200 0.23526800 0.19005800 1.0
O O11 1 0.46238200 0.76473200 0.19005800 1.0
O O12 1 0.22650000 0.00000000 0.08815300 1.0
O O13 1 0.53761800 0.76473200 0.80994200 1.0
O O14 1 0.77350000 0.00000000 0.91184700 1.0
O O15 1 0.53761800 0.23526800 0.80994200 1.0
O O16 1 0.18666900 0.50000000 0.59917700 1.0
O O17 1 0.81333100 0.50000000 0.40082300 1.0
O O18 1 0.96238200 0.73526800 0.19005800 1.0
O O19 1 0.96238200 0.26473200 0.19005800 1.0
O O20 1 0.72650000 0.50000000 0.08815300 1.0
O O21 1 0.03761800 0.26473200 0.80994200 1.0
O O22 1 0.27350000 0.50000000 0.91184700 1.0
O O23 1 0.03761800 0.73526800 0.80994200 1.0
| [
[
0,
0,
4.00825337
],
[
0,
0,
0
],
[
2.6737964062835005,
1.6577773884391616,
6.421113054815331
],
[
4.706448773098544,
2.9180398094464097,
2.0895711066334783
],
[
5.0677855770810885,
3.142071819454887,
3.5525365968558527
],
[
2.3124... | [
[
5.10864612919073,
0,
0.24708871072440453
],
[
2.2715990501913135,
4.575817197885571,
0.24708871072440453
],
[
0,
0,
8.01650674
]
] | [
56,
40,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.287869 | 4.1702 | 0 | 12 | 12 | [
"Ba",
"O",
"P",
"Zr"
] |
mp-561647 | mp-561647 | Cs2TeOF4 | # generated using pymatgen
data_Cs2TeOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27594434
_cell_length_b 8.27594434
_cell_length_c 7.32636300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.34966168
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TeOF4
_chemical_formula_sum 'Cs4 Te2 O2 F8'
_cell_volume 376.69097933
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.43578900 0.56421100 0.25000000 1
Cs Cs1 1 0.24356500 0.75643500 0.75000000 1
Cs Cs2 1 0.75643500 0.24356500 0.25000000 1
Cs Cs3 1 0.56421100 0.43578900 0.75000000 1
Te Te4 1 0.10940400 0.89059600 0.25000000 1
Te Te5 1 0.89059600 0.10940400 0.75000000 1
O O6 1 0.23018100 0.76981900 0.25000000 1
O O7 1 0.76981900 0.23018100 0.75000000 1
F F8 1 0.33208100 0.11434200 0.04983000 1
F F9 1 0.66791900 0.88565800 0.95017000 1
F F10 1 0.88565800 0.66791900 0.45017000 1
F F11 1 0.11434200 0.33208100 0.95017000 1
F F12 1 0.66791900 0.88565800 0.54983000 1
F F13 1 0.88565800 0.66791900 0.04983000 1
F F14 1 0.11434200 0.33208100 0.54983000 1
F F15 1 0.33208100 0.11434200 0.45017000 1
| # generated using pymatgen
data_Cs2TeOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81796600
_cell_length_b 15.08245200
_cell_length_c 7.32636300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TeOF4
_chemical_formula_sum 'Cs8 Te4 O4 F16'
_cell_volume 753.38195912
_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 0.00000000 0.56421100 0.25000000 1.0
Cs Cs1 1 0.00000000 0.75643500 0.75000000 1.0
Cs Cs2 1 0.50000000 0.74356500 0.25000000 1.0
Cs Cs3 1 0.50000000 0.93578900 0.75000000 1.0
Cs Cs4 1 0.50000000 0.06421100 0.25000000 1.0
Cs Cs5 1 0.50000000 0.25643500 0.75000000 1.0
Cs Cs6 1 0.00000000 0.24356500 0.25000000 1.0
Cs Cs7 1 0.00000000 0.43578900 0.75000000 1.0
Te Te8 1 0.00000000 0.89059600 0.25000000 1.0
Te Te9 1 0.50000000 0.60940400 0.75000000 1.0
Te Te10 1 0.50000000 0.39059600 0.25000000 1.0
Te Te11 1 0.00000000 0.10940400 0.75000000 1.0
O O12 1 0.00000000 0.76981900 0.25000000 1.0
O O13 1 0.50000000 0.73018100 0.75000000 1.0
O O14 1 0.50000000 0.26981900 0.25000000 1.0
O O15 1 0.00000000 0.23018100 0.75000000 1.0
F F16 1 0.22321150 0.89113050 0.04983000 1.0
F F17 1 0.27678850 0.60886950 0.95017000 1.0
F F18 1 0.77678850 0.89113050 0.45017000 1.0
F F19 1 0.72321150 0.60886950 0.95017000 1.0
F F20 1 0.27678850 0.60886950 0.54983000 1.0
F F21 1 0.77678850 0.89113050 0.04983000 1.0
F F22 1 0.72321150 0.60886950 0.54983000 1.0
F F23 1 0.22321150 0.89113050 0.45017000 1.0
F F24 1 0.72321150 0.39113050 0.04983000 1.0
F F25 1 0.77678850 0.10886950 0.95017000 1.0
F F26 1 0.27678850 0.39113050 0.45017000 1.0
F F27 1 0.22321150 0.10886950 0.95017000 1.0
F F28 1 0.77678850 0.10886950 0.54983000 1.0
F F29 1 0.27678850 0.39113050 0.04983000 1.0
F F30 1 0.22321150 0.10886950 0.54983000 1.0
F F31 1 0.72321150 0.39113050 0.45017000 1.0
| [
[
2.707419111317715,
1.8315907499999997,
5.989252335717474
],
[
1.513192246357985,
5.49477225,
3.3474278725461795
],
[
4.69949121127338,
1.8315907499999997,
2.1200961533774065
],
[
3.5052643463136515,
5.49477225,
-0.5217283097938866
],
[
0.67969242... | [
[
6.212683457631363,
0,
-2.808420314076414
],
[
2.804948405877654e-15,
7.326363,
4.4861034986708e-16
],
[
0,
0,
8.27594434
]
] | [
55,
55,
55,
55,
52,
52,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.616241 | 5.0548 | 0 | 63 | 63 | [
"Cs",
"F",
"O",
"Te"
] |
mp-862788 | mp-862788 | Er2ZnIn | # generated using pymatgen
data_Er2ZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15380151
_cell_length_b 5.15380151
_cell_length_c 5.15380151
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2ZnIn
_chemical_formula_sum 'Er2 Zn1 In1'
_cell_volume 96.79837544
_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
In In3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Er2ZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28857599
_cell_length_b 7.28857599
_cell_length_c 7.28857599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2ZnIn
_chemical_formula_sum 'Er8 Zn4 In4'
_cell_volume 387.19350067
_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
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.4633230337226,
3.1560459837713637,
7.730702265
],
[
1.4877743445741995,
1.0520153279237876,
2.5769007549999996
],
[
0,
0,
0
],
[
2.9755486891484,
2.104030655847575,
5.153801509999999
]
] | [
[
4.4633230337226,
0,
2.5769007549999996
],
[
1.487774344574199,
4.208061311695152,
2.5769007549999996
],
[
0,
0,
5.15380151
]
] | [
68,
68,
30,
49
] | [
1,
1,
1
] | -0.391143 | 0 | 0 | 225 | 225 | [
"Er",
"Zn",
"In"
] |
mp-1185361 | mp-1185361 | LiNbRu2 | # generated using pymatgen
data_LiNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33899106
_cell_length_b 4.33899106
_cell_length_c 4.33899106
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbRu2
_chemical_formula_sum 'Li1 Nb1 Ru2'
_cell_volume 57.76320302
_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
Nb Nb1 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_LiNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13626000
_cell_length_b 6.13626000
_cell_length_c 6.13626000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbRu2
_chemical_formula_sum 'Li4 Nb4 Ru8'
_cell_volume 231.05281255
_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
Nb Nb4 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb5 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb6 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb7 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
| [
[
2.5051176565023794,
1.7713856825829857,
4.338991060000001
],
[
0,
0,
0
],
[
3.7576764847535684,
2.6570785238744774,
6.5084865899999995
],
[
1.2525588282511895,
0.8856928412914924,
2.1694955300000007
]
] | [
[
3.757676484753569,
0,
2.1694955300000003
],
[
1.252558828251189,
3.5427713651659696,
2.1694955300000003
],
[
0,
0,
4.338991059999999
]
] | [
3,
41,
44,
44
] | [
1,
1,
1
] | -0.098585 | 0 | 0.012402 | 225 | 225 | [
"Li",
"Nb",
"Ru"
] |
mp-567913 | mp-567913 | CsAuSe3 | # generated using pymatgen
data_CsAuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79002154
_cell_length_b 7.79002154
_cell_length_c 7.79786313
_cell_angle_alpha 80.84174341
_cell_angle_beta 80.84174341
_cell_angle_gamma 129.00930121
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAuSe3
_chemical_formula_sum 'Cs2 Au2 Se6'
_cell_volume 341.64276687
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.14699200 0.85300800 0.25000000 1
Cs Cs1 1 0.85300800 0.14699200 0.75000000 1
Au Au2 1 0.57670100 0.42329900 0.75000000 1
Au Au3 1 0.42329900 0.57670100 0.25000000 1
Se Se4 1 0.19440000 0.37241400 0.05771100 1
Se Se5 1 0.37241400 0.19440000 0.55771100 1
Se Se6 1 0.80560000 0.62758600 0.94228900 1
Se Se7 1 0.62758600 0.80560000 0.44228900 1
Se Se8 1 0.80712300 0.19287700 0.25000000 1
Se Se9 1 0.19287700 0.80712300 0.75000000 1
| # generated using pymatgen
data_CsAuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70624000
_cell_length_b 14.06286199
_cell_length_c 7.79786313
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.70128422
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAuSe3
_chemical_formula_sum 'Cs4 Au4 Se12'
_cell_volume 683.28553280
_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 0.00000000 0.85300800 0.75000000 1.0
Cs Cs1 1 0.50000000 0.64699200 0.25000000 1.0
Cs Cs2 1 0.50000000 0.35300800 0.75000000 1.0
Cs Cs3 1 0.00000000 0.14699200 0.25000000 1.0
Au Au4 1 0.50000000 0.92329900 0.25000000 1.0
Au Au5 1 0.00000000 0.57670100 0.75000000 1.0
Au Au6 1 0.00000000 0.42329900 0.25000000 1.0
Au Au7 1 0.50000000 0.07670100 0.75000000 1.0
Se Se8 1 0.78340700 0.58900700 0.94228900 1.0
Se Se9 1 0.28340700 0.91099300 0.44228900 1.0
Se Se10 1 0.71659300 0.91099300 0.05771100 1.0
Se Se11 1 0.21659300 0.58900700 0.55771100 1.0
Se Se12 1 0.50000000 0.69287700 0.75000000 1.0
Se Se13 1 0.00000000 0.80712300 0.25000000 1.0
Se Se14 1 0.28340700 0.08900700 0.94228900 1.0
Se Se15 1 0.78340700 0.41099300 0.44228900 1.0
Se Se16 1 0.21659300 0.41099300 0.05771100 1.0
Se Se17 1 0.71659300 0.08900700 0.55771100 1.0
Se Se18 1 0.00000000 0.19287700 0.75000000 1.0
Se Se19 1 0.50000000 0.30712300 0.25000000 1.0
| [
[
3.1154652172852106,
4.9643027869316025,
7.088272423835129
],
[
6.2309304345704195,
2.0671282102860284,
4.429215935170257
],
[
6.2309304345704195,
5.952795419382452,
4.429215935170257
],
[
3.1154652172852098,
1.0786355778351795,
7.088272423835129
],
[... | [
[
6.230930434570419,
0,
2.479750152670258
],
[
3.1154652172852106,
7.031430997217632,
1.2398750763351285
],
[
0,
0,
7.79786313
]
] | [
55,
55,
79,
79,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.775289 | 1.3438 | 0 | 15 | 15 | [
"Au",
"Cs",
"Se"
] |
mp-10905 | mp-10905 | Al3Pt2 | # generated using pymatgen
data_Al3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23871263
_cell_length_b 4.23871263
_cell_length_c 5.23689300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000985
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Pt2
_chemical_formula_sum 'Al3 Pt2'
_cell_volume 81.48398068
_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
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.33333300 0.66666700 0.64681900 1
Al Al2 1 0.66666700 0.33333300 0.35318100 1
Pt Pt3 1 0.33333300 0.66666700 0.16690300 1
Pt Pt4 1 0.66666700 0.33333300 0.83309700 1
| # generated using pymatgen
data_Al3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23871263
_cell_length_b 4.23871263
_cell_length_c 5.23689300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Pt2
_chemical_formula_sum 'Al3 Pt2'
_cell_volume 81.48398873
_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
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.33333333 0.66666667 0.64681900 1.0
Al Al2 1 0.66666667 0.33333333 0.35318100 1.0
Pt Pt3 1 0.33333333 0.66666667 0.16690300 1.0
Pt Pt4 1 0.66666667 0.33333333 0.83309700 1.0
| [
[
0,
0,
0
],
[
2.1193559994645064,
1.2236109996988118,
1.8495711066330007
],
[
-3.048935918155513e-16,
2.4472219993976236,
3.387321893367001
],
[
2.1193559994645064,
1.2236109996988118,
4.362839847621001
],
[
-3.048935918155513e-16,
2.447221999... | [
[
4.238711998929013,
0,
1.2007293852929772e-15
],
[
-2.119355999464507,
3.670832999096435,
2.5954629274174803e-16
],
[
0,
0,
5.236893
]
] | [
13,
13,
13,
78,
78
] | [
1,
1,
1
] | -0.994325 | 0 | 0 | 164 | 164 | [
"Al",
"Pt"
] |
mp-1225543 | mp-1225543 | ErFeRu | # generated using pymatgen
data_ErFeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23101402
_cell_length_b 5.23101402
_cell_length_c 5.23101402
_cell_angle_alpha 121.33979075
_cell_angle_beta 118.40962480
_cell_angle_gamma 90.23580944
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErFeRu
_chemical_formula_sum 'Er2 Fe2 Ru2'
_cell_volume 101.32275599
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.37542400 0.12542400 0.25000000 1
Er Er1 1 0.62457600 0.87457600 0.75000000 1
Fe Fe2 1 0.00000000 0.50000000 0.00000000 1
Fe Fe3 1 0.00000000 0.00000000 0.50000000 1
Ru Ru4 1 0.50000000 0.50000000 0.00000000 1
Ru Ru5 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_ErFeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12472600
_cell_length_b 5.35625200
_cell_length_c 7.38253200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErFeRu
_chemical_formula_sum 'Er4 Fe4 Ru4'
_cell_volume 202.64551176
_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 0.50000000 0.75000000 0.62542400 1.0
Er Er1 1 0.50000000 0.25000000 0.37457600 1.0
Er Er2 1 0.00000000 0.25000000 0.12542400 1.0
Er Er3 1 0.00000000 0.75000000 0.87457600 1.0
Fe Fe4 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe5 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru9 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru10 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru11 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0.7523121249339992,
0.5400848436231706,
3.892058523030225
],
[
5.256256399265435,
3.795299529154657,
6.338024153086751
],
[
5.238183120195503,
2.167692186388914,
8.985697754267914
],
[
3.004284262099717,
2.167692186388914,
2.499534327880841
],
[
... | [
[
4.467797716191572,
0,
2.51029881206356
],
[
1.5407708080078626,
4.335384372777828,
2.4887698436981216
],
[
0,
0,
5.2310140203552935
]
] | [
68,
68,
26,
26,
44,
44
] | [
1,
1,
1
] | -0.269315 | 0 | 0 | 74 | 74 | [
"Er",
"Fe",
"Ru"
] |
mp-1102179 | mp-1102179 | TmNiSn | # generated using pymatgen
data_TmNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40768400
_cell_length_b 7.02195000
_cell_length_c 7.63703200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNiSn
_chemical_formula_sum 'Tm4 Ni4 Sn4'
_cell_volume 236.37023892
_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
Tm Tm0 1 0.25000000 0.98739900 0.29669500 1
Tm Tm1 1 0.25000000 0.48739900 0.20330500 1
Tm Tm2 1 0.75000000 0.01260100 0.70330500 1
Tm Tm3 1 0.75000000 0.51260100 0.79669500 1
Ni Ni4 1 0.25000000 0.19640000 0.91259000 1
Ni Ni5 1 0.25000000 0.69640000 0.58741000 1
Ni Ni6 1 0.75000000 0.80360000 0.08741000 1
Ni Ni7 1 0.75000000 0.30360000 0.41259000 1
Sn Sn8 1 0.25000000 0.30716700 0.58633700 1
Sn Sn9 1 0.25000000 0.80716700 0.91366300 1
Sn Sn10 1 0.75000000 0.69283300 0.41366300 1
Sn Sn11 1 0.75000000 0.19283300 0.08633700 1
| # generated using pymatgen
data_TmNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40768400
_cell_length_b 7.02195000
_cell_length_c 7.63703200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNiSn
_chemical_formula_sum 'Tm4 Ni4 Sn4'
_cell_volume 236.37023892
_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
Tm Tm0 1 0.25000000 0.98739900 0.70330500 1.0
Tm Tm1 1 0.25000000 0.48739900 0.79669500 1.0
Tm Tm2 1 0.75000000 0.01260100 0.29669500 1.0
Tm Tm3 1 0.75000000 0.51260100 0.20330500 1.0
Ni Ni4 1 0.25000000 0.19640000 0.08741000 1.0
Ni Ni5 1 0.25000000 0.69640000 0.41259000 1.0
Ni Ni6 1 0.75000000 0.80360000 0.91259000 1.0
Ni Ni7 1 0.75000000 0.30360000 0.58741000 1.0
Sn Sn8 1 0.25000000 0.30716700 0.41366300 1.0
Sn Sn9 1 0.25000000 0.80716700 0.08633700 1.0
Sn Sn10 1 0.75000000 0.69283300 0.58633700 1.0
Sn Sn11 1 0.75000000 0.19283300 0.91366300 1.0
| [
[
1.1019209999999995,
6.93346640805,
2.2658692092400003
],
[
1.1019209999999997,
3.4224914080500004,
1.5526467907600003
],
[
3.305763,
0.08848359195,
5.37116279076
],
[
3.305763,
3.59945859195,
6.084385209240001
],
[
1.101921,
1.37911098,
6... | [
[
4.407684,
0,
2.698928051126501e-16
],
[
-4.299704295636379e-16,
7.02195,
4.299704295636379e-16
],
[
0,
0,
7.637032
]
] | [
69,
69,
69,
69,
28,
28,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.663131 | 0 | 0 | 62 | 62 | [
"Ni",
"Sn",
"Tm"
] |
mp-984107 | mp-984107 | K3IO5 | # generated using pymatgen
data_K3IO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31949000
_cell_length_b 6.31949000
_cell_length_c 8.33673600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3IO5
_chemical_formula_sum 'K6 I2 O10'
_cell_volume 332.93550424
_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 0.50000000 1
K K1 1 0.50000000 0.50000000 0.50000000 1
K K2 1 0.00000000 0.00000000 0.00000000 1
K K3 1 0.50000000 0.50000000 0.00000000 1
K K4 1 0.00000000 0.50000000 0.21841200 1
K K5 1 0.50000000 0.00000000 0.78158800 1
I I6 1 0.00000000 0.50000000 0.74253000 1
I I7 1 0.50000000 0.00000000 0.25747000 1
O O8 1 0.79431100 0.29431100 0.78861200 1
O O9 1 0.20568900 0.70568900 0.78861200 1
O O10 1 0.29431100 0.20568900 0.21138800 1
O O11 1 0.70568900 0.79431100 0.21138800 1
O O12 1 0.70568900 0.20568900 0.21138800 1
O O13 1 0.29431100 0.79431100 0.21138800 1
O O14 1 0.79431100 0.70568900 0.78861200 1
O O15 1 0.20568900 0.29431100 0.78861200 1
O O16 1 0.00000000 0.50000000 0.52378800 1
O O17 1 0.50000000 0.00000000 0.47621200 1
| # generated using pymatgen
data_K3IO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31949000
_cell_length_b 6.31949000
_cell_length_c 8.33673600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3IO5
_chemical_formula_sum 'K6 I2 O10'
_cell_volume 332.93550424
_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 0.50000000 1.0
K K1 1 0.50000000 0.50000000 0.50000000 1.0
K K2 1 0.00000000 0.00000000 0.00000000 1.0
K K3 1 0.50000000 0.50000000 0.00000000 1.0
K K4 1 0.00000000 0.50000000 0.21841200 1.0
K K5 1 0.50000000 0.00000000 0.78158800 1.0
I I6 1 0.00000000 0.50000000 0.74253000 1.0
I I7 1 0.50000000 0.00000000 0.25747000 1.0
O O8 1 0.79431100 0.29431100 0.78861200 1.0
O O9 1 0.20568900 0.70568900 0.78861200 1.0
O O10 1 0.29431100 0.20568900 0.21138800 1.0
O O11 1 0.70568900 0.79431100 0.21138800 1.0
O O12 1 0.70568900 0.20568900 0.21138800 1.0
O O13 1 0.29431100 0.79431100 0.21138800 1.0
O O14 1 0.79431100 0.70568900 0.78861200 1.0
O O15 1 0.20568900 0.29431100 0.78861200 1.0
O O16 1 0.00000000 0.50000000 0.52378800 1.0
O O17 1 0.50000000 0.00000000 0.47621200 1.0
| [
[
0,
0,
4.168368
],
[
3.159745,
3.159745,
4.168368
],
[
0,
0,
0
],
[
3.159745,
3.159745,
3.8695716003718537e-16
],
[
-1.9347858001859269e-16,
3.159745,
1.8208431832320002
],
[
3.159745,
0,
6.515892816768
],
[
-1.9347... | [
[
6.31949,
0,
3.8695716003718537e-16
],
[
-3.8695716003718537e-16,
6.31949,
3.8695716003718537e-16
],
[
0,
0,
8.336736
]
] | [
19,
19,
19,
19,
19,
19,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.516232 | 1.2569 | 0 | 129 | 129 | [
"I",
"K",
"O"
] |
mp-2625 | mp-2625 | U2C3 | # generated using pymatgen
data_U2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97181281
_cell_length_b 6.97181281
_cell_length_c 6.97181281
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2C3
_chemical_formula_sum 'U8 C12'
_cell_volume 260.86466857
_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
U U0 1 0.59827500 0.59827500 0.59827500 1
U U1 1 0.50000000 0.00000000 0.40172500 1
U U2 1 0.00000000 0.40172500 0.50000000 1
U U3 1 0.40172500 0.50000000 0.00000000 1
U U4 1 0.00000000 0.90172500 0.50000000 1
U U5 1 0.90172500 0.50000000 0.00000000 1
U U6 1 0.50000000 0.00000000 0.90172500 1
U U7 1 0.09827500 0.09827500 0.09827500 1
C C8 1 0.78575400 0.03575400 0.75000000 1
C C9 1 0.96424600 0.21424600 0.75000000 1
C C10 1 0.25000000 0.53575400 0.28575400 1
C C11 1 0.28575400 0.25000000 0.53575400 1
C C12 1 0.75000000 0.96424600 0.21424600 1
C C13 1 0.21424600 0.75000000 0.96424600 1
C C14 1 0.71424600 0.46424600 0.25000000 1
C C15 1 0.46424600 0.25000000 0.71424600 1
C C16 1 0.53575400 0.28575400 0.25000000 1
C C17 1 0.25000000 0.71424600 0.46424600 1
C C18 1 0.75000000 0.78575400 0.03575400 1
C C19 1 0.03575400 0.75000000 0.78575400 1
| # generated using pymatgen
data_U2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05035601
_cell_length_b 8.05035601
_cell_length_c 8.05035601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2C3
_chemical_formula_sum 'U16 C24'
_cell_volume 521.72933823
_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
U U0 1 0.29913750 0.29913750 0.29913750 1.0
U U1 1 0.45086250 0.04913750 0.95086250 1.0
U U2 1 0.04913750 0.95086250 0.45086250 1.0
U U3 1 0.95086250 0.45086250 0.04913750 1.0
U U4 1 0.79913750 0.20086250 0.70086250 1.0
U U5 1 0.20086250 0.70086250 0.79913750 1.0
U U6 1 0.70086250 0.79913750 0.20086250 1.0
U U7 1 0.04913750 0.04913750 0.04913750 1.0
U U8 1 0.79913750 0.79913750 0.79913750 1.0
U U9 1 0.95086250 0.54913750 0.45086250 1.0
U U10 1 0.54913750 0.45086250 0.95086250 1.0
U U11 1 0.45086250 0.95086250 0.54913750 1.0
U U12 1 0.29913750 0.70086250 0.20086250 1.0
U U13 1 0.70086250 0.20086250 0.29913750 1.0
U U14 1 0.20086250 0.29913750 0.70086250 1.0
U U15 1 0.54913750 0.54913750 0.54913750 1.0
C C16 1 0.75000000 0.03575400 0.00000000 1.0
C C17 1 0.75000000 0.21424600 0.00000000 1.0
C C18 1 0.00000000 0.25000000 0.28575400 1.0
C C19 1 0.28575400 0.00000000 0.25000000 1.0
C C20 1 0.00000000 0.75000000 0.21424600 1.0
C C21 1 0.21424600 0.00000000 0.75000000 1.0
C C22 1 0.25000000 0.46424600 0.00000000 1.0
C C23 1 0.46424600 0.00000000 0.25000000 1.0
C C24 1 0.25000000 0.28575400 0.00000000 1.0
C C25 1 0.00000000 0.25000000 0.46424600 1.0
C C26 1 0.00000000 0.75000000 0.03575400 1.0
C C27 1 0.03575400 0.00000000 0.75000000 1.0
C C28 1 0.25000000 0.53575400 0.50000000 1.0
C C29 1 0.25000000 0.71424600 0.50000000 1.0
C C30 1 0.50000000 0.75000000 0.78575400 1.0
C C31 1 0.78575400 0.50000000 0.75000000 1.0
C C32 1 0.50000000 0.25000000 0.71424600 1.0
C C33 1 0.71424600 0.50000000 0.25000000 1.0
C C34 1 0.75000000 0.96424600 0.50000000 1.0
C C35 1 0.96424600 0.50000000 0.75000000 1.0
C C36 1 0.75000000 0.78575400 0.50000000 1.0
C C37 1 0.50000000 0.75000000 0.96424600 1.0
C C38 1 0.50000000 0.25000000 0.53575400 1.0
C C39 1 0.53575400 0.50000000 0.25000000 1.0
| [
[
2.640573838971226,
2.5699330618496064e-16,
6.0382289758869945
],
[
1.9662571578947166,
3.405657297464648,
-2.095552635673971
],
[
0.32298511920455153,
5.133034685648422,
0.22838496791695384
],
[
-1.643272038690165,
2.84623066103769,
1.6387826996881738
... | [
[
6.57308815476066,
0,
-2.3239376043636955
],
[
-3.2865440773803303,
5.69246132207538,
-2.3239376028181526
],
[
0,
0,
6.97181281
]
] | [
92,
92,
92,
92,
92,
92,
92,
92,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.124747 | 0 | 0 | 220 | 220 | [
"C",
"U"
] |
mp-1101841 | mp-1101841 | POsSe | # generated using pymatgen
data_POsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98507800
_cell_length_b 5.99182000
_cell_length_c 6.08559677
_cell_angle_alpha 67.86707433
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural POsSe
_chemical_formula_sum 'P4 Os4 Se4'
_cell_volume 202.15717765
_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
P P0 1 0.62974600 0.85719700 0.38417600 1
P P1 1 0.12974600 0.14280300 0.11582400 1
P P2 1 0.37025400 0.14280300 0.61582400 1
P P3 1 0.87025400 0.85719700 0.88417600 1
Os Os4 1 0.98776400 0.73694600 0.29062500 1
Os Os5 1 0.48776400 0.26305400 0.20937500 1
Os Os6 1 0.01223600 0.26305400 0.70937500 1
Os Os7 1 0.51223600 0.73694600 0.79062500 1
Se Se8 1 0.37450200 0.66468100 0.19382400 1
Se Se9 1 0.87450200 0.33531900 0.30617600 1
Se Se10 1 0.62549800 0.33531900 0.80617600 1
Se Se11 1 0.12549800 0.66468100 0.69382400 1
| # generated using pymatgen
data_POsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99182000
_cell_length_b 5.98507800
_cell_length_c 6.08559677
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.13292567
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural POsSe
_chemical_formula_sum 'P4 Os4 Se4'
_cell_volume 202.15717754
_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
P P0 1 0.14280300 0.37025400 0.38417600 1.0
P P1 1 0.85719700 0.87025400 0.11582400 1.0
P P2 1 0.85719700 0.62974600 0.61582400 1.0
P P3 1 0.14280300 0.12974600 0.88417600 1.0
Os Os4 1 0.26305400 0.01223600 0.29062500 1.0
Os Os5 1 0.73694600 0.51223600 0.20937500 1.0
Os Os6 1 0.73694600 0.98776400 0.70937500 1.0
Os Os7 1 0.26305400 0.48776400 0.79062500 1.0
Se Se8 1 0.33531900 0.62549800 0.19382400 1.0
Se Se9 1 0.66468100 0.12549800 0.30617600 1.0
Se Se10 1 0.66468100 0.37450200 0.80617600 1.0
Se Se11 1 0.33531900 0.87450200 0.69382400 1.0
| [
[
2.2159990698120002,
0.7925989801944708,
2.015568453112023
],
[
5.208538069812,
4.757697443511413,
-1.2302280458820773
],
[
3.769078930187999,
4.757697443511413,
1.812570339117923
],
[
0.7765399301880002,
0.7925989801944708,
5.058366838112024
],
[
... | [
[
5.985078,
0,
3.664803307673621e-16
],
[
-3.3985763748052065e-16,
5.550296423705884,
-2.2574579777700547
],
[
0,
0,
6.08559677
]
] | [
15,
15,
15,
15,
76,
76,
76,
76,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.470372 | 0.773 | 0.036073 | 14 | 14 | [
"Os",
"P",
"Se"
] |
mp-1186942 | mp-1186942 | Sc2GaNi | # generated using pymatgen
data_Sc2GaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61639046
_cell_length_b 4.61639046
_cell_length_c 4.61639046
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2GaNi
_chemical_formula_sum 'Sc2 Ga1 Ni1'
_cell_volume 69.56529117
_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 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Ga Ga2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Sc2GaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52856200
_cell_length_b 6.52856200
_cell_length_c 6.52856200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2GaNi
_chemical_formula_sum 'Sc8 Ga4 Ni4'
_cell_volume 278.26116437
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga11 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni12 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni13 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni14 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.99791141214813,
2.82695027011303,
6.924585689999999
],
[
1.33263713738271,
0.9423167567043428,
2.30819523
],
[
2.6652742747654203,
1.884633513408687,
4.61639046
],
[
0,
0,
0
]
] | [
[
3.9979114121481305,
0,
2.3081952299999995
],
[
1.3326371373827095,
3.769267026817373,
2.3081952299999995
],
[
0,
0,
4.61639046
]
] | [
21,
21,
31,
28
] | [
1,
1,
1
] | -0.538262 | 0 | 0.021538 | 225 | 225 | [
"Ga",
"Ni",
"Sc"
] |
mp-1087487 | mp-1087487 | Hf6Ga2Fe | # generated using pymatgen
data_Hf6Ga2Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29227300
_cell_length_b 7.80076058
_cell_length_c 7.80076058
_cell_angle_alpha 120.00000493
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf6Ga2Fe
_chemical_formula_sum 'Hf6 Ga2 Fe1'
_cell_volume 173.50034719
_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 0.74908500 0.74908500 1
Hf Hf1 1 0.50000000 0.00000000 0.25091500 1
Hf Hf2 1 0.50000000 0.25091500 0.00000000 1
Hf Hf3 1 0.00000000 0.39727100 0.39727100 1
Hf Hf4 1 0.00000000 0.00000000 0.60272900 1
Hf Hf5 1 0.00000000 0.60272900 0.00000000 1
Ga Ga6 1 0.50000000 0.66666700 0.33333300 1
Ga Ga7 1 0.50000000 0.33333300 0.66666700 1
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Hf6Ga2Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80076029
_cell_length_b 7.80076029
_cell_length_c 3.29227300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf6Ga2Fe
_chemical_formula_sum 'Hf6 Ga2 Fe1'
_cell_volume 173.50034283
_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 0.25091500 0.50000000 1.0
Hf Hf1 1 0.74908500 0.74908500 0.50000000 1.0
Hf Hf2 1 0.25091500 0.00000000 0.50000000 1.0
Hf Hf3 1 0.00000000 0.60272900 0.00000000 1.0
Hf Hf4 1 0.39727100 0.39727100 0.00000000 1.0
Hf Hf5 1 0.60272900 0.00000000 0.00000000 1.0
Ga Ga6 1 0.33333333 0.66666667 0.50000000 1.0
Ga Ga7 1 0.66666667 0.33333333 0.50000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.6461364999999997,
5.060560945941378,
-2.9217159341000296
],
[
1.6461364999999997,
1.695095549571652,
0.9786640663193961
],
[
1.6461365,
8.252625528307368e-17,
5.843432739069301
],
[
3.292273,
2.683826411628957,
-1.5495077472594598
],
[
-2.49327... | [
[
3.292273,
0,
2.015935795684627e-16
],
[
-4.1366465516845287e-16,
6.75565649551303,
-3.900379708711334
],
[
0,
0,
7.800760580000001
]
] | [
72,
72,
72,
72,
72,
72,
31,
31,
26
] | [
1,
1,
1
] | -0.344042 | 0 | 0 | 189 | 189 | [
"Fe",
"Ga",
"Hf"
] |
mp-1218097 | mp-1218097 | Ta4MoSe10 | # generated using pymatgen
data_Ta4MoSe10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44368055
_cell_length_b 3.44368055
_cell_length_c 33.97964572
_cell_angle_alpha 87.09542473
_cell_angle_beta 89.99999938
_cell_angle_gamma 59.99998939
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4MoSe10
_chemical_formula_sum 'Ta4 Mo1 Se10'
_cell_volume 348.37777460
_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 0.39987200 0.20025500 0.19961700 1
Ta Ta1 1 0.79995100 0.40009800 0.39985300 1
Ta Ta2 1 0.19995600 0.60008700 0.59986900 1
Ta Ta3 1 0.60002800 0.79994400 0.80008400 1
Mo Mo4 1 0.99999200 0.00001700 0.99997500 1
Se Se5 1 0.88321800 0.23356300 0.64965500 1
Se Se6 1 0.28328300 0.43343500 0.84984800 1
Se Se7 1 0.68267200 0.63465500 0.04801700 1
Se Se8 1 0.08311800 0.83376500 0.24935300 1
Se Se9 1 0.48321700 0.03356600 0.44965000 1
Se Se10 1 0.04995500 0.90009100 0.14986400 1
Se Se11 1 0.45002300 0.09995400 0.35006900 1
Se Se12 1 0.85002500 0.29994900 0.55007600 1
Se Se13 1 0.25009000 0.49982000 0.75027100 1
Se Se14 1 0.65060000 0.69880100 0.95179900 1
| # generated using pymatgen
data_Ta4MoSe10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44368027
_cell_length_b 3.44368027
_cell_length_c 101.76428700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4MoSe10
_chemical_formula_sum 'Ta12 Mo3 Se30'
_cell_volume 1045.13326667
_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
Ta Ta0 1 0.33333333 0.66666667 0.26679500 1.0
Ta Ta1 1 0.00000000 0.00000000 0.20004967 1.0
Ta Ta2 1 0.66666667 0.33333333 0.13337767 1.0
Ta Ta3 1 0.33333333 0.66666667 0.06663933 1.0
Ta Ta4 1 0.00000000 0.00000000 0.60012833 1.0
Ta Ta5 1 0.66666667 0.33333333 0.53338300 1.0
Ta Ta6 1 0.33333333 0.66666667 0.46671100 1.0
Ta Ta7 1 0.00000000 0.00000000 0.39997267 1.0
Ta Ta8 1 0.66666667 0.33333333 0.93346167 1.0
Ta Ta9 1 0.33333333 0.66666667 0.86671633 1.0
Ta Ta10 1 0.00000000 0.00000000 0.80004433 1.0
Ta Ta11 1 0.66666667 0.33333333 0.73330600 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000900 1.0
Mo Mo13 1 0.66666667 0.33333333 0.33334233 1.0
Mo Mo14 1 0.33333333 0.66666667 0.66667567 1.0
Se Se15 1 0.00000000 0.00000000 0.11678233 1.0
Se Se16 1 0.66666667 0.33333333 0.05005133 1.0
Se Se17 1 0.00000000 0.00000000 0.31732833 1.0
Se Se18 1 0.66666667 0.33333333 0.25021633 1.0
Se Se19 1 0.33333333 0.66666667 0.18345067 1.0
Se Se20 1 0.66666667 0.33333333 0.28337933 1.0
Se Se21 1 0.33333333 0.66666667 0.21664433 1.0
Se Se22 1 0.00000000 0.00000000 0.14997533 1.0
Se Se23 1 0.66666667 0.33333333 0.08324367 1.0
Se Se24 1 0.33333333 0.66666667 0.01606767 1.0
Se Se25 1 0.66666667 0.33333333 0.45011567 1.0
Se Se26 1 0.33333333 0.66666667 0.38338467 1.0
Se Se27 1 0.66666667 0.33333333 0.65066167 1.0
Se Se28 1 0.33333333 0.66666667 0.58354967 1.0
Se Se29 1 0.00000000 0.00000000 0.51678400 1.0
Se Se30 1 0.33333333 0.66666667 0.61671267 1.0
Se Se31 1 0.00000000 0.00000000 0.54997767 1.0
Se Se32 1 0.66666667 0.33333333 0.48330867 1.0
Se Se33 1 0.33333333 0.66666667 0.41657700 1.0
Se Se34 1 0.00000000 0.00000000 0.34940100 1.0
Se Se35 1 0.33333333 0.66666667 0.78344900 1.0
Se Se36 1 0.00000000 0.00000000 0.71671800 1.0
Se Se37 1 0.33333333 0.66666667 0.98399500 1.0
Se Se38 1 0.00000000 0.00000000 0.91688300 1.0
Se Se39 1 0.66666667 0.33333333 0.85011733 1.0
Se Se40 1 0.00000000 0.00000000 0.95004600 1.0
Se Se41 1 0.66666667 0.33333333 0.88331100 1.0
Se Se42 1 0.33333333 0.66666667 0.81664200 1.0
Se Se43 1 0.00000000 0.00000000 0.74991033 1.0
Se Se44 1 0.66666667 0.33333333 0.68273433 1.0
| [
[
2.061123592206683,
1.1920322945603439,
27.33628660110139
],
[
4.123314157303658,
2.3846816632968593,
20.671966306382387
],
[
1.0306648852714857,
0.5960757679735218,
13.666094512007437
],
[
3.0928193691596104,
1.7887042694673647,
7.002485346840571
],
... | [
[
3.4392564998661386,
0,
0.17450059764030615
],
[
1.7152019073408753,
2.981034667494458,
0.174500597989605
],
[
0,
0,
33.97964573835584
]
] | [
73,
73,
73,
73,
42,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.080801 | 0 | 0.023253 | 160 | 160 | [
"Mo",
"Se",
"Ta"
] |
mp-1228460 | mp-1228460 | Al4Ni15Sn | # generated using pymatgen
data_Al4Ni15Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61717200
_cell_length_b 3.61717200
_cell_length_c 17.89136400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4Ni15Sn
_chemical_formula_sum 'Al4 Ni15 Sn1'
_cell_volume 234.08941282
_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
Al Al0 1 0.00000000 0.00000000 0.20367200 1
Al Al1 1 0.00000000 0.00000000 0.39997300 1
Al Al2 1 0.00000000 0.00000000 0.60002700 1
Al Al3 1 0.00000000 0.00000000 0.79632800 1
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1
Ni Ni5 1 0.50000000 0.50000000 0.20295000 1
Ni Ni6 1 0.50000000 0.50000000 0.40024500 1
Ni Ni7 1 0.50000000 0.50000000 0.59975500 1
Ni Ni8 1 0.50000000 0.50000000 0.79705000 1
Ni Ni9 1 0.50000000 0.00000000 0.10689100 1
Ni Ni10 1 0.50000000 0.00000000 0.30117500 1
Ni Ni11 1 0.50000000 0.00000000 0.50000000 1
Ni Ni12 1 0.50000000 0.00000000 0.69882500 1
Ni Ni13 1 0.50000000 0.00000000 0.89310900 1
Ni Ni14 1 0.00000000 0.50000000 0.10689100 1
Ni Ni15 1 0.00000000 0.50000000 0.30117500 1
Ni Ni16 1 0.00000000 0.50000000 0.50000000 1
Ni Ni17 1 0.00000000 0.50000000 0.69882500 1
Ni Ni18 1 0.00000000 0.50000000 0.89310900 1
Sn Sn19 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Al4Ni15Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61717200
_cell_length_b 3.61717200
_cell_length_c 17.89136400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4Ni15Sn
_chemical_formula_sum 'Al4 Ni15 Sn1'
_cell_volume 234.08941282
_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
Al Al0 1 0.00000000 0.00000000 0.20367200 1.0
Al Al1 1 0.00000000 0.00000000 0.39997300 1.0
Al Al2 1 0.00000000 0.00000000 0.60002700 1.0
Al Al3 1 0.00000000 0.00000000 0.79632800 1.0
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.20295000 1.0
Ni Ni6 1 0.50000000 0.50000000 0.40024500 1.0
Ni Ni7 1 0.50000000 0.50000000 0.59975500 1.0
Ni Ni8 1 0.50000000 0.50000000 0.79705000 1.0
Ni Ni9 1 0.50000000 0.00000000 0.10689100 1.0
Ni Ni10 1 0.50000000 0.00000000 0.30117500 1.0
Ni Ni11 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni12 1 0.50000000 0.00000000 0.69882500 1.0
Ni Ni13 1 0.50000000 0.00000000 0.89310900 1.0
Ni Ni14 1 0.00000000 0.50000000 0.10689100 1.0
Ni Ni15 1 0.00000000 0.50000000 0.30117500 1.0
Ni Ni16 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni17 1 0.00000000 0.50000000 0.69882500 1.0
Ni Ni18 1 0.00000000 0.50000000 0.89310900 1.0
Sn Sn19 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
3.643969888608
],
[
0,
0,
7.156062533172
],
[
0,
0,
10.735301466828
],
[
0,
0,
14.247394111392
],
[
1.808586,
1.808586,
2.214879055882715e-16
],
[
1.808586,
1.808586,
3.6310523238
],
[
1.808586,
1.808586,... | [
[
3.617172,
0,
2.214879055882715e-16
],
[
-2.214879055882715e-16,
3.617172,
2.214879055882715e-16
],
[
0,
0,
17.891364
]
] | [
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
50
] | [
1,
1,
1
] | -0.374564 | 0 | 0.009754 | 123 | 123 | [
"Al",
"Ni",
"Sn"
] |
mp-1102295 | mp-1102295 | YbRu2 | # generated using pymatgen
data_YbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21618443
_cell_length_b 5.21618443
_cell_length_c 8.87281800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.94403798
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbRu2
_chemical_formula_sum 'Yb4 Ru8'
_cell_volume 209.19086187
_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 0.66666800 0.33333200 0.56453800 1
Yb Yb1 1 0.33333200 0.66666800 0.43546200 1
Yb Yb2 1 0.33333200 0.66666800 0.06453800 1
Yb Yb3 1 0.66666800 0.33333200 0.93546200 1
Ru Ru4 1 0.00000000 0.00000000 0.50000000 1
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1
Ru Ru6 1 0.17172800 0.34356600 0.75000000 1
Ru Ru7 1 0.17180800 0.82819200 0.75000000 1
Ru Ru8 1 0.65643400 0.82827200 0.75000000 1
Ru Ru9 1 0.82827200 0.65643400 0.25000000 1
Ru Ru10 1 0.82819200 0.17180800 0.25000000 1
Ru Ru11 1 0.34356600 0.17172800 0.25000000 1
| # generated using pymatgen
data_YbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21618443
_cell_length_b 5.21618443
_cell_length_c 8.87281800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbRu2
_chemical_formula_sum 'Yb4 Ru8'
_cell_volume 209.07306304
_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 0.66666667 0.33333333 0.56453800 1.0
Yb Yb1 1 0.33333333 0.66666667 0.43546200 1.0
Yb Yb2 1 0.33333333 0.66666667 0.06453800 1.0
Yb Yb3 1 0.66666667 0.33333333 0.93546200 1.0
Ru Ru4 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru6 1 0.17178300 0.34356600 0.75000000 1.0
Ru Ru7 1 0.17178300 0.82821700 0.75000000 1.0
Ru Ru8 1 0.65643400 0.82821700 0.75000000 1.0
Ru Ru9 1 0.82821700 0.65643400 0.25000000 1.0
Ru Ru10 1 0.82821700 0.17178300 0.25000000 1.0
Ru Ru11 1 0.34356600 0.17178300 0.25000000 1.0
| [
[
0.002942289665368825,
3.0132623012083926,
3.8637750719160007
],
[
2.6095633598326846,
1.5066311506041965,
5.009042928084001
],
[
2.6095633598326846,
1.5066311506041965,
8.300184071916002
],
[
0.002942289665368825,
3.0132623012083926,
0.5726339280840003
... | [
[
5.21618443,
0,
3.193991782980881e-16
],
[
-2.6036787805019475,
4.519893451812589,
3.193991782980881e-16
],
[
0,
0,
8.872818
]
] | [
70,
70,
70,
70,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.114245 | 0 | 0 | 194 | 194 | [
"Ru",
"Yb"
] |
mp-1214573 | mp-1214573 | Ba2PrBiO6 | # generated using pymatgen
data_Ba2PrBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25906932
_cell_length_b 6.25906932
_cell_length_c 6.31072258
_cell_angle_alpha 60.03861366
_cell_angle_beta 60.03861366
_cell_angle_gamma 60.12858220
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrBiO6
_chemical_formula_sum 'Ba2 Pr1 Bi1 O6'
_cell_volume 175.08848625
_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 0.75157600 0.75157600 0.74173700 1
Ba Ba1 1 0.24842400 0.24842400 0.25826300 1
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1
Bi Bi3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73735600 0.73735600 0.19315800 1
O O5 1 0.26264400 0.26264400 0.80684200 1
O O6 1 0.70189300 0.22218600 0.30137100 1
O O7 1 0.29810700 0.77781400 0.69862900 1
O O8 1 0.77781400 0.29810700 0.69862900 1
O O9 1 0.22218600 0.70189300 0.30137100 1
| # generated using pymatgen
data_Ba2PrBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83399600
_cell_length_b 6.27123000
_cell_length_c 6.31072258
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.24334992
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrBiO6
_chemical_formula_sum 'Ba4 Pr2 Bi2 O12'
_cell_volume 350.17697257
_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 0.74842400 0.50000000 0.74173700 1.0
Ba Ba1 1 0.75157600 0.00000000 0.25826300 1.0
Ba Ba2 1 0.24842400 0.00000000 0.74173700 1.0
Ba Ba3 1 0.25157600 0.50000000 0.25826300 1.0
Pr Pr4 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr5 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi6 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.26264400 0.00000000 0.19315800 1.0
O O9 1 0.23735600 0.50000000 0.80684200 1.0
O O10 1 0.53796050 0.76014650 0.30137100 1.0
O O11 1 0.96203950 0.73985350 0.69862900 1.0
O O12 1 0.46203950 0.76014650 0.69862900 1.0
O O13 1 0.03796050 0.73985350 0.30137100 1.0
O O14 1 0.76264400 0.50000000 0.19315800 1.0
O O15 1 0.73735600 0.00000000 0.80684200 1.0
O O16 1 0.03796050 0.26014650 0.30137100 1.0
O O17 1 0.46203950 0.23985350 0.69862900 1.0
O O18 1 0.96203950 0.26014650 0.69862900 1.0
O O19 1 0.53796050 0.23985350 0.30137100 1.0
| [
[
1.7888171336700824,
1.2710504979782977,
3.1304052194087837
],
[
0.04768576919337515,
3.845405633387022,
0.031424623832801056
],
[
0,
0,
0
],
[
-1.8025439630808284,
2.5582280656826604,
3.1272847029178656
],
[
4.116621735400674,
1.3438065041663... | [
[
5.441590829025116,
0,
-3.092739562594146
],
[
-3.605087926161657,
5.116456131365321,
-0.03415337498588621
],
[
0,
0,
6.288722780821616
]
] | [
56,
56,
59,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.747489 | 1.9422 | 0 | 12 | 12 | [
"Ba",
"Bi",
"O",
"Pr"
] |
mp-8818 | mp-8818 | Ca2ZnN2 | # generated using pymatgen
data_Ca2ZnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80762308
_cell_length_b 6.80762308
_cell_length_c 6.80762308
_cell_angle_alpha 149.33509804
_cell_angle_beta 149.33509804
_cell_angle_gamma 43.91829109
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2ZnN2
_chemical_formula_sum 'Ca2 Zn1 N2'
_cell_volume 81.83209720
_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 0.66344900 0.66344900 0.00000000 1
Ca Ca1 1 0.33655100 0.33655100 0.00000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.85369900 0.85369900 0.00000000 1
N N4 1 0.14630100 0.14630100 0.00000000 1
| # generated using pymatgen
data_Ca2ZnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60013400
_cell_length_b 3.60013400
_cell_length_c 12.62746999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2ZnN2
_chemical_formula_sum 'Ca4 Zn2 N4'
_cell_volume 163.66419412
_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 0.50000000 0.50000000 0.83655100 1.0
Ca Ca1 1 0.00000000 0.00000000 0.66344900 1.0
Ca Ca2 1 0.00000000 0.00000000 0.33655100 1.0
Ca Ca3 1 0.50000000 0.50000000 0.16344900 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1.0
N N6 1 0.50000000 0.50000000 0.64630100 1.0
N N7 1 0.00000000 0.00000000 0.85369900 1.0
N N8 1 0.00000000 0.00000000 0.14630100 1.0
N N9 1 0.50000000 0.50000000 0.35369900 1.0
| [
[
2.1303314778519886,
2.2969753634762413,
0.9622645214214162
],
[
1.0806636067015922,
1.1651978608051146,
3.941468661714735
],
[
0,
0,
0
],
[
2.7412232926883076,
2.9556538193957698,
3.1903500504830693
],
[
0.4697717918652734,
0.5065194048855867... | [
[
3.471997352984687,
0,
-0.9519449484120381
],
[
-0.2610022684311055,
3.4621732242813574,
-0.9519449484518079
],
[
0,
0,
6.807623079999999
]
] | [
20,
20,
30,
7,
7
] | [
1,
1,
1
] | -0.849471 | 0.77 | 0 | 139 | 139 | [
"Ca",
"Zn",
"N"
] |
mp-757953 | mp-757953 | ThNb4O12 | # generated using pymatgen
data_ThNb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90265744
_cell_length_b 8.90265744
_cell_length_c 8.90265744
_cell_angle_alpha 143.25515469
_cell_angle_beta 143.25515469
_cell_angle_gamma 52.94256642
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThNb4O12
_chemical_formula_sum 'Th1 Nb4 O12'
_cell_volume 250.99773149
_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 0.50000000 0.50000000 0.00000000 1
Nb Nb1 1 0.62794700 0.12794700 0.50000000 1
Nb Nb2 1 0.37205300 0.87205300 0.50000000 1
Nb Nb3 1 0.12794700 0.62794700 0.50000000 1
Nb Nb4 1 0.87205300 0.37205300 0.50000000 1
O O5 1 0.25000000 0.75000000 0.50000000 1
O O6 1 0.15252700 0.15252700 0.52981100 1
O O7 1 0.75000000 0.25000000 0.50000000 1
O O8 1 0.62271600 0.15252700 0.00000000 1
O O9 1 0.15252700 0.62271600 0.00000000 1
O O10 1 0.62271600 0.62271600 0.47018900 1
O O11 1 0.50000000 0.00000000 0.50000000 1
O O12 1 0.84747300 0.84747300 0.47018900 1
O O13 1 0.00000000 0.50000000 0.50000000 1
O O14 1 0.84747300 0.37728400 0.00000000 1
O O15 1 0.37728400 0.84747300 0.00000000 1
O O16 1 0.37728400 0.37728400 0.52981100 1
| # generated using pymatgen
data_ThNb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61209800
_cell_length_b 5.61209800
_cell_length_c 15.93856800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThNb4O12
_chemical_formula_sum 'Th2 Nb8 O24'
_cell_volume 501.99546336
_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
Th Th0 1 0.50000000 0.50000000 0.00000000 1.0
Th Th1 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb2 1 0.50000000 0.00000000 0.87205300 1.0
Nb Nb3 1 0.00000000 0.50000000 0.62794700 1.0
Nb Nb4 1 0.00000000 0.50000000 0.87205300 1.0
Nb Nb5 1 0.50000000 0.00000000 0.62794700 1.0
Nb Nb6 1 0.00000000 0.50000000 0.37205300 1.0
Nb Nb7 1 0.50000000 0.00000000 0.12794700 1.0
Nb Nb8 1 0.50000000 0.00000000 0.37205300 1.0
Nb Nb9 1 0.00000000 0.50000000 0.12794700 1.0
O O10 1 0.00000000 0.50000000 0.75000000 1.0
O O11 1 0.76490550 0.76490550 0.61237850 1.0
O O12 1 0.50000000 0.00000000 0.75000000 1.0
O O13 1 0.23509450 0.76490550 0.61237850 1.0
O O14 1 0.76490550 0.23509450 0.61237850 1.0
O O15 1 0.23509450 0.23509450 0.61237850 1.0
O O16 1 0.50000000 0.00000000 0.00000000 1.0
O O17 1 0.73509450 0.73509450 0.88762150 1.0
O O18 1 0.00000000 0.50000000 0.00000000 1.0
O O19 1 0.73509450 0.26490550 0.88762150 1.0
O O20 1 0.26490550 0.73509450 0.88762150 1.0
O O21 1 0.26490550 0.26490550 0.88762150 1.0
O O22 1 0.50000000 0.00000000 0.25000000 1.0
O O23 1 0.26490550 0.26490550 0.11237850 1.0
O O24 1 0.00000000 0.50000000 0.25000000 1.0
O O25 1 0.73509450 0.26490550 0.11237850 1.0
O O26 1 0.26490550 0.73509450 0.11237850 1.0
O O27 1 0.73509450 0.73509450 0.11237850 1.0
O O28 1 0.00000000 0.50000000 0.50000000 1.0
O O29 1 0.23509450 0.23509450 0.38762150 1.0
O O30 1 0.50000000 0.00000000 0.50000000 1.0
O O31 1 0.23509450 0.76490550 0.38762150 1.0
O O32 1 0.76490550 0.23509450 0.38762150 1.0
O O33 1 0.76490550 0.76490550 0.38762150 1.0
| [
[
2.3692756219243805,
2.646768421779947,
-1.7688900306130138
],
[
3.2693020057070044,
0.6772921585229577,
0.941043262006267
],
[
1.469249238141758,
4.616244685036937,
4.423834116767706
],
[
0.31254044821081195,
3.324060580302905,
0.9410432622960665
],
... | [
[
5.326037179420573,
0,
-1.7688900309028126
],
[
-0.5874859355718112,
5.293536843559894,
-1.768890030323215
],
[
0,
0,
8.90265744
]
] | [
90,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.195786 | 1.3121 | 0.073757 | 139 | 139 | [
"Nb",
"O",
"Th"
] |
mp-14333 | mp-14333 | TaAlO4 | # generated using pymatgen
data_TaAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42400207
_cell_length_b 6.42400207
_cell_length_c 6.51563913
_cell_angle_alpha 73.13489056
_cell_angle_beta 73.13489056
_cell_angle_gamma 34.52964924
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlO4
_chemical_formula_sum 'Ta2 Al2 O8'
_cell_volume 145.20933167
_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
Ta Ta0 1 0.89443000 0.89443000 0.23308200 1
Ta Ta1 1 0.10557000 0.10557000 0.76691800 1
Al Al2 1 0.79930900 0.79930900 0.82038500 1
Al Al3 1 0.20069100 0.20069100 0.17961500 1
O O4 1 0.35829400 0.35829400 0.20338400 1
O O5 1 0.64170600 0.64170600 0.79661600 1
O O6 1 0.94267900 0.94267900 0.86388200 1
O O7 1 0.05732100 0.05732100 0.13611800 1
O O8 1 0.14114100 0.14114100 0.47416200 1
O O9 1 0.85885900 0.85885900 0.52583800 1
O O10 1 0.26194200 0.26194200 0.85825200 1
O O11 1 0.73805800 0.73805800 0.14174800 1
| # generated using pymatgen
data_TaAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.26911400
_cell_length_b 3.81314200
_cell_length_c 6.51563913
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.68647124
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlO4
_chemical_formula_sum 'Ta4 Al4 O16'
_cell_volume 290.41866364
_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 0.10557000 0.00000000 0.23308200 1.0
Ta Ta1 1 0.39443000 0.50000000 0.76691800 1.0
Ta Ta2 1 0.60557000 0.50000000 0.23308200 1.0
Ta Ta3 1 0.89443000 0.00000000 0.76691800 1.0
Al Al4 1 0.20069100 0.00000000 0.82038500 1.0
Al Al5 1 0.29930900 0.50000000 0.17961500 1.0
Al Al6 1 0.70069100 0.50000000 0.82038500 1.0
Al Al7 1 0.79930900 0.00000000 0.17961500 1.0
O O8 1 0.14170600 0.50000000 0.20338400 1.0
O O9 1 0.35829400 0.00000000 0.79661600 1.0
O O10 1 0.05732100 0.00000000 0.86388200 1.0
O O11 1 0.44267900 0.50000000 0.13611800 1.0
O O12 1 0.35885900 0.50000000 0.47416200 1.0
O O13 1 0.14114100 0.00000000 0.52583800 1.0
O O14 1 0.23805800 0.50000000 0.85825200 1.0
O O15 1 0.26194200 0.00000000 0.14174800 1.0
O O16 1 0.64170600 0.00000000 0.20338400 1.0
O O17 1 0.85829400 0.50000000 0.79661600 1.0
O O18 1 0.55732100 0.50000000 0.86388200 1.0
O O19 1 0.94267900 0.00000000 0.13611800 1.0
O O20 1 0.85885900 0.00000000 0.47416200 1.0
O O21 1 0.64114100 0.50000000 0.52583800 1.0
O O22 1 0.73805800 0.00000000 0.85825200 1.0
O O23 1 0.76194200 0.50000000 0.14174800 1.0
| [
[
-4.744274602668847e-16,
1.2340280817066307,
1.1251706358986984
],
[
1.9065710009282255,
4.610568307924094,
3.526740333639234
],
[
-8.869647751665116e-17,
2.3459157880627592,
4.597265671162465
],
[
1.906571000928226,
3.4986806015679655,
0.0546452983754677... | [
[
3.813142001856452,
0,
2.3348760736339173e-16
],
[
-1.9065710009282262,
5.844596389630725,
-1.8637281604620684
],
[
0,
0,
6.51563913
]
] | [
73,
73,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.402088 | 4.0964 | 0 | 12 | 12 | [
"Al",
"O",
"Ta"
] |
mp-1186659 | mp-1186659 | PmTmTl2 | # generated using pymatgen
data_PmTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40534485
_cell_length_b 5.40534485
_cell_length_c 5.40534485
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmTmTl2
_chemical_formula_sum 'Pm1 Tm1 Tl2'
_cell_volume 111.67480985
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Tl Tl3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_PmTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64431200
_cell_length_b 7.64431200
_cell_length_c 7.64431200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmTmTl2
_chemical_formula_sum 'Pm4 Tm4 Tl8'
_cell_volume 446.69923871
_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 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
3.1207773042102556,
2.2067227943801444,
5.405344849999998
],
[
0,
0,
0
],
[
1.560388652105128,
1.1033613971900726,
2.7026724249999985
],
[
4.681165956315383,
3.3100841915702173,
8.108017274999998
]
] | [
[
4.681165956315385,
0,
2.7026724250000003
],
[
1.5603886521051271,
4.413445588760291,
2.702672425
],
[
0,
0,
5.405344849999999
]
] | [
61,
69,
81,
81
] | [
1,
1,
1
] | -0.337312 | 0 | 0 | 225 | 225 | [
"Pm",
"Tl",
"Tm"
] |
mp-13019 | mp-13019 | NaLa2TaO6 | # generated using pymatgen
data_NaLa2TaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02150000
_cell_length_b 5.72443600
_cell_length_c 9.99128956
_cell_angle_alpha 56.01084689
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLa2TaO6
_chemical_formula_sum 'Na2 La4 Ta2 O12'
_cell_volume 285.55423092
_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 0.50000000 0.00000000 0.50000000 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
La La2 1 0.05852000 0.77506900 0.74345900 1
La La3 1 0.55852000 0.22493100 0.75654100 1
La La4 1 0.44148000 0.77506900 0.24345900 1
La La5 1 0.94148000 0.22493100 0.25654100 1
Ta Ta6 1 0.50000000 0.50000000 0.00000000 1
Ta Ta7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.72502000 0.74474600 0.42274800 1
O O9 1 0.22502000 0.25525400 0.07725200 1
O O10 1 0.27498000 0.25525400 0.57725200 1
O O11 1 0.77498000 0.74474600 0.92274800 1
O O12 1 0.06021700 0.60048400 0.27531900 1
O O13 1 0.56021700 0.39951600 0.22468100 1
O O14 1 0.93978300 0.39951600 0.72468100 1
O O15 1 0.43978300 0.60048400 0.77531900 1
O O16 1 0.32478600 0.83771900 0.94794600 1
O O17 1 0.82478600 0.16228100 0.55205400 1
O O18 1 0.67521400 0.16228100 0.05205400 1
O O19 1 0.17521400 0.83771900 0.44794600 1
| # generated using pymatgen
data_NaLa2TaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72443600
_cell_length_b 6.02150000
_cell_length_c 9.99128956
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.98915311
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLa2TaO6
_chemical_formula_sum 'Na2 La4 Ta2 O12'
_cell_volume 285.55423102
_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 0.50000000 0.50000000 1.0
Na Na1 1 0.00000000 0.00000000 0.00000000 1.0
La La2 1 0.22493100 0.94148000 0.74345900 1.0
La La3 1 0.77506900 0.44148000 0.75654100 1.0
La La4 1 0.22493100 0.55852000 0.24345900 1.0
La La5 1 0.77506900 0.05852000 0.25654100 1.0
Ta Ta6 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.25525400 0.27498000 0.42274800 1.0
O O9 1 0.74474600 0.77498000 0.07725200 1.0
O O10 1 0.74474600 0.72502000 0.57725200 1.0
O O11 1 0.25525400 0.22502000 0.92274800 1.0
O O12 1 0.39951600 0.93978300 0.27531900 1.0
O O13 1 0.60048400 0.43978300 0.22468100 1.0
O O14 1 0.60048400 0.06021700 0.72468100 1.0
O O15 1 0.39951600 0.56021700 0.77531900 1.0
O O16 1 0.16228100 0.67521400 0.94794600 1.0
O O17 1 0.83771900 0.17521400 0.55205400 1.0
O O18 1 0.83771900 0.32478600 0.05205400 1.0
O O19 1 0.16228100 0.82478600 0.44794600 1.0
| [
[
2.8618154954695534,
3.01075,
4.094689101486414
],
[
0,
0,
0
],
[
2.7557680604694332,
5.66912182,
2.079318134617631
],
[
0.10604743500012016,
2.6583718199999997,
2.015370966868784
],
[
5.617583555938985,
3.36312818,
6.174007236104043
],
... | [
[
5.723630990939106,
0,
-0.09599894612668998
],
[
-3.6871053505328936e-16,
6.0215,
3.6871053505328936e-16
],
[
0,
0,
8.285377149099517
]
] | [
11,
11,
57,
57,
57,
57,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.507586 | 3.9652 | 0 | 14 | 14 | [
"La",
"Na",
"O",
"Ta"
] |
mp-6969 | mp-6969 | Sc(CuSi)2 | # generated using pymatgen
data_Sc(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72642006
_cell_length_b 5.72642006
_cell_length_c 5.72642006
_cell_angle_alpha 141.04176034
_cell_angle_beta 141.04176034
_cell_angle_gamma 56.27489708
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(CuSi)2
_chemical_formula_sum 'Sc1 Cu2 Si2'
_cell_volume 73.65209128
_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 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Si Si3 1 0.61291700 0.61291700 0.00000000 1
Si Si4 1 0.38708300 0.38708300 0.00000000 1
| # generated using pymatgen
data_Sc(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81910200
_cell_length_b 3.81910200
_cell_length_c 10.09933001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(CuSi)2
_chemical_formula_sum 'Sc2 Cu4 Si4'
_cell_volume 147.30418287
_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 0.00000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.88708300 1.0
Si Si7 1 0.00000000 0.00000000 0.61291700 1.0
Si Si8 1 0.00000000 0.00000000 0.38708300 1.0
Si Si9 1 0.50000000 0.50000000 0.11291700 1.0
| [
[
0,
0,
0
],
[
0.5622831938827867,
2.6791641396217987,
1.589679625715609
],
[
2.587766634732267,
0.8930547132072663,
1.5896796255023578
],
[
1.9307190908052532,
2.1894736626194327,
-0.2679165219062173
],
[
1.2193307378098013,
1.3827451902096333... | [
[
3.600508355157008,
0,
-1.273530404604268
],
[
-0.4504585265419537,
3.572218852829065,
-1.2735304041777653
],
[
0,
0,
5.72642006
]
] | [
21,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.469177 | 0 | 0 | 139 | 139 | [
"Sc",
"Cu",
"Si"
] |
mp-1303831 | mp-1303831 | MgFeO3 | # generated using pymatgen
data_MgFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08213865
_cell_length_b 5.47477982
_cell_length_c 7.49991851
_cell_angle_alpha 84.19248742
_cell_angle_beta 89.87475856
_cell_angle_gamma 89.80349116
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFeO3
_chemical_formula_sum 'Mg4 Fe4 O12'
_cell_volume 207.60205017
_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 0.99895200 0.28298800 0.14105600 1
Mg Mg1 1 0.49908300 0.78288000 0.64097400 1
Mg Mg2 1 0.00105900 0.71575200 0.85893000 1
Mg Mg3 1 0.50098200 0.21585300 0.35903000 1
Fe Fe4 1 0.50018200 0.18957800 0.84570200 1
Fe Fe5 1 0.99944900 0.30155700 0.65057300 1
Fe Fe6 1 0.00025600 0.68942200 0.34584700 1
Fe Fe7 1 0.49920000 0.80160800 0.15058500 1
O O8 1 0.87236800 0.65798700 0.58423300 1
O O9 1 0.37217300 0.15802800 0.08421900 1
O O10 1 0.65427900 0.15507400 0.61058700 1
O O11 1 0.15411100 0.65521600 0.11051000 1
O O12 1 0.20525500 0.01327400 0.74973800 1
O O13 1 0.70507100 0.51337400 0.24972900 1
O O14 1 0.80824300 0.97729200 0.26320700 1
O O15 1 0.30848900 0.47699600 0.76322600 1
O O16 1 0.32167800 0.84876900 0.39292300 1
O O17 1 0.82177800 0.34866200 0.89304800 1
O O18 1 0.13860900 0.35793100 0.40289800 1
O O19 1 0.63878100 0.85776000 0.90298700 1
| # generated using pymatgen
data_MgFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08769467
_cell_length_b 5.08769467
_cell_length_c 13.88382900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFeO3
_chemical_formula_sum 'Mg6 Fe6 O18'
_cell_volume 311.23036910
_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 0.14003250 1.0
Mg Mg1 1 0.66666667 0.33333333 0.19031033 1.0
Mg Mg2 1 0.66666667 0.33333333 0.47336583 1.0
Mg Mg3 1 0.33333333 0.66666667 0.52364367 1.0
Mg Mg4 1 0.33333333 0.66666667 0.80669917 1.0
Mg Mg5 1 0.00000000 0.00000000 0.85697700 1.0
Fe Fe6 1 0.33333333 0.66666667 0.01047433 1.0
Fe Fe7 1 0.33333333 0.66666667 0.31610333 1.0
Fe Fe8 1 0.00000000 0.00000000 0.34380767 1.0
Fe Fe9 1 0.00000000 0.00000000 0.64943667 1.0
Fe Fe10 1 0.66666667 0.33333333 0.67714100 1.0
Fe Fe11 1 0.66666667 0.33333333 0.98277000 1.0
O O12 1 0.99243433 0.62296417 0.07946067 1.0
O O13 1 0.28876267 0.98920383 0.25394733 1.0
O O14 1 0.01079617 0.29955883 0.25394733 1.0
O O15 1 0.63052983 0.00756567 0.07946067 1.0
O O16 1 0.37703583 0.36947017 0.07946067 1.0
O O17 1 0.70044117 0.71123733 0.25394733 1.0
O O18 1 0.65910100 0.95629750 0.41279400 1.0
O O19 1 0.95542933 0.32253717 0.58728067 1.0
O O20 1 0.67746283 0.63289217 0.58728067 1.0
O O21 1 0.29719650 0.34089900 0.41279400 1.0
O O22 1 0.04370250 0.70280350 0.41279400 1.0
O O23 1 0.36710783 0.04457067 0.58728067 1.0
O O24 1 0.32576767 0.28963083 0.74612733 1.0
O O25 1 0.62209600 0.65587050 0.92061400 1.0
O O26 1 0.34412950 0.96622550 0.92061400 1.0
O O27 1 0.96386317 0.67423233 0.74612733 1.0
O O28 1 0.71036917 0.03613683 0.74612733 1.0
O O29 1 0.03377450 0.37790400 0.92061400 1.0
| [
[
5.0817714303579,
1.5413371312071513,
1.225774095254654
],
[
2.5501550782623252,
4.264074848684236,
5.24649309912298
],
[
0.017954929996821002,
3.8984519991511335,
6.838425588778564
],
[
2.549845593961292,
1.175676155110666,
2.817838305498723
],
[
... | [
[
5.0821265086443566,
0,
0.011108913454843642
],
[
0.017566081581562646,
5.446651911767111,
0.5539751459233299
],
[
0,
0,
7.49991851
]
] | [
12,
12,
12,
12,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.01564 | 0.2295 | 0.070518 | 146 | 146 | [
"Fe",
"Mg",
"O"
] |
mp-22065 | mp-22065 | UGePt | # generated using pymatgen
data_UGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39192796
_cell_length_b 5.63544499
_cell_length_c 5.63544520
_cell_angle_alpha 77.59237628
_cell_angle_beta 67.06602799
_cell_angle_gamma 67.06603288
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGePt
_chemical_formula_sum 'U2 Ge2 Pt2'
_cell_volume 117.97385974
_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
U U0 1 0.46088600 0.03911400 0.03911400 1
U U1 1 0.52907000 0.47093000 0.47093000 1
Ge Ge2 1 0.83628700 0.44369300 0.88373300 1
Ge Ge3 1 0.83628700 0.88373300 0.44369300 1
Pt Pt4 1 0.16623500 0.62277100 0.04475900 1
Pt Pt5 1 0.16623500 0.04475900 0.62277100 1
| # generated using pymatgen
data_UGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39192796
_cell_length_b 7.06179835
_cell_length_c 7.60755786
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGePt
_chemical_formula_sum 'U4 Ge4 Pt4'
_cell_volume 235.94771962
_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
U U0 1 0.50000000 0.00000000 0.96088600 1.0
U U1 1 0.00000000 0.00000000 0.52907000 1.0
U U2 1 0.00000000 0.50000000 0.46088600 1.0
U U3 1 0.50000000 0.50000000 0.02907000 1.0
Ge Ge4 1 0.50000000 0.77998000 0.33628700 1.0
Ge Ge5 1 0.50000000 0.22002000 0.33628700 1.0
Ge Ge6 1 0.00000000 0.27998000 0.83628700 1.0
Ge Ge7 1 0.00000000 0.72002000 0.83628700 1.0
Pt Pt8 1 0.50000000 0.28900600 0.66623500 1.0
Pt Pt9 1 0.50000000 0.71099400 0.66623500 1.0
Pt Pt10 1 0.00000000 0.78900600 0.16623500 1.0
Pt Pt11 1 0.00000000 0.21099400 0.16623500 1.0
| [
[
1.9374016609161202,
0.2024400314679193,
1.056548073052976
],
[
3.02159664493553,
2.437364729232174,
4.129583127884845
],
[
4.213226860692615,
2.296395788773726,
6.948703641780925
],
[
5.0370297505419295,
4.57388496009712,
5.001709816126929
],
[
1... | [
[
4.0447659192223115,
0,
1.711402893689108
],
[
1.8721091033754087,
5.175641240167697,
1.2108614674893272
],
[
0,
0,
5.6354452
]
] | [
92,
92,
32,
32,
78,
78
] | [
1,
1,
1
] | -0.625746 | 0 | 0.001634 | 44 | 44 | [
"U",
"Ge",
"Pt"
] |
mp-1080614 | mp-1080614 | Cs2Sb2Pt | # generated using pymatgen
data_Cs2Sb2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46774920
_cell_length_b 8.46774920
_cell_length_c 7.15754500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 124.41753282
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Sb2Pt
_chemical_formula_sum 'Cs4 Sb4 Pt2'
_cell_volume 423.37257857
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.59785300 0.40214700 0.75000000 1
Cs Cs1 1 0.40214700 0.59785300 0.25000000 1
Cs Cs2 1 0.19850400 0.80149600 0.75000000 1
Cs Cs3 1 0.80149600 0.19850400 0.25000000 1
Sb Sb4 1 0.72521900 0.91493900 0.75000000 1
Sb Sb5 1 0.91493900 0.72521900 0.25000000 1
Sb Sb6 1 0.27478100 0.08506100 0.25000000 1
Sb Sb7 1 0.08506100 0.27478100 0.75000000 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
Pt Pt9 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Cs2Sb2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89619800
_cell_length_b 14.98202801
_cell_length_c 7.15754500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Sb2Pt
_chemical_formula_sum 'Cs8 Sb8 Pt4'
_cell_volume 846.74515773
_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 0.00000000 0.40214700 0.25000000 1.0
Cs Cs1 1 0.50000000 0.09785300 0.75000000 1.0
Cs Cs2 1 0.50000000 0.30149600 0.25000000 1.0
Cs Cs3 1 0.00000000 0.19850400 0.75000000 1.0
Cs Cs4 1 0.50000000 0.90214700 0.25000000 1.0
Cs Cs5 1 0.00000000 0.59785300 0.75000000 1.0
Cs Cs6 1 0.00000000 0.80149600 0.25000000 1.0
Cs Cs7 1 0.50000000 0.69850400 0.75000000 1.0
Sb Sb8 1 0.82007900 0.09486000 0.25000000 1.0
Sb Sb9 1 0.32007900 0.40514000 0.75000000 1.0
Sb Sb10 1 0.67992100 0.40514000 0.75000000 1.0
Sb Sb11 1 0.17992100 0.09486000 0.25000000 1.0
Sb Sb12 1 0.32007900 0.59486000 0.25000000 1.0
Sb Sb13 1 0.82007900 0.90514000 0.75000000 1.0
Sb Sb14 1 0.17992100 0.90514000 0.75000000 1.0
Sb Sb15 1 0.67992100 0.59486000 0.25000000 1.0
Pt Pt16 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt17 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt18 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt19 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.789386250000001,
2.809153595408327,
5.33001044603616
],
[
5.368158750000002,
4.176236312780286,
-0.5438737634206979
],
[
1.7893862500000022,
5.59876206985354,
2.1551873193727618
],
[
5.368158750000001,
1.3866278383350732,
2.6309493632426997
],
[
... | [
[
7.157545,
0,
4.382732287001571e-16
],
[
2.674404515229112e-15,
6.985389908188612,
-3.6816125173845387
],
[
0,
0,
8.4677492
]
] | [
55,
55,
55,
55,
51,
51,
51,
51,
78,
78
] | [
1,
1,
1
] | -0.47759 | 0.9646 | 0 | 63 | 63 | [
"Cs",
"Pt",
"Sb"
] |
mp-5720 | mp-5720 | Ho(SiRu)2 | # generated using pymatgen
data_Ho(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61050672
_cell_length_b 5.61050672
_cell_length_c 5.61050672
_cell_angle_alpha 136.22844950
_cell_angle_beta 136.22844950
_cell_angle_gamma 63.62734581
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(SiRu)2
_chemical_formula_sum 'Ho1 Si2 Ru2'
_cell_volume 83.41010378
_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
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.63134000 0.63134000 0.00000000 1
Si Si2 1 0.36866000 0.36866000 0.00000000 1
Ru Ru3 1 0.25000000 0.75000000 0.50000000 1
Ru Ru4 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_Ho(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18271600
_cell_length_b 4.18271600
_cell_length_c 9.53524600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(SiRu)2
_chemical_formula_sum 'Ho2 Si4 Ru4'
_cell_volume 166.82020770
_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
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.86866000 1.0
Si Si3 1 0.00000000 0.00000000 0.63134000 1.0
Si Si4 1 0.00000000 0.00000000 0.36866000 1.0
Si Si5 1 0.50000000 0.50000000 0.13134000 1.0
Ru Ru6 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru7 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru8 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.0549755363786772,
2.4182814063971763,
-0.49492499283647845
],
[
1.1999671828830154,
1.4121133197364064,
2.987154876193657
],
[
0.5005756640826804,
2.872796044600187,
1.2461149416484902
],
[
2.754367055179012,
0.9575986815333957... | [
[
3.881262750727178,
0,
-1.5591384182612145
],
[
-0.6263200314654854,
3.830394726133582,
-1.559138418381608
],
[
0,
0,
5.61050672
]
] | [
67,
14,
14,
44,
44
] | [
1,
1,
1
] | -0.885263 | 0 | 0 | 139 | 139 | [
"Ho",
"Si",
"Ru"
] |
mp-4469 | mp-4469 | Tm(SiNi)2 | # generated using pymatgen
data_Tm(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49454822
_cell_length_b 5.49454822
_cell_length_c 5.49454822
_cell_angle_alpha 138.04159233
_cell_angle_beta 138.04159233
_cell_angle_gamma 60.83930398
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(SiNi)2
_chemical_formula_sum 'Tm1 Si2 Ni2'
_cell_volume 73.34509950
_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
Si Si1 1 0.62549700 0.62549700 0.00000000 1
Si Si2 1 0.37450300 0.37450300 0.00000000 1
Ni Ni3 1 0.75000000 0.25000000 0.50000000 1
Ni Ni4 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Tm(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93441600
_cell_length_b 3.93441600
_cell_length_c 9.47633801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(SiNi)2
_chemical_formula_sum 'Tm2 Si4 Ni4'
_cell_volume 146.69019925
_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 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.87450300 1.0
Si Si3 1 0.00000000 0.00000000 0.62549700 1.0
Si Si4 1 0.00000000 0.00000000 0.37450300 1.0
Si Si5 1 0.50000000 0.50000000 0.12549700 1.0
Ni Ni6 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni7 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni8 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni9 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
1.9599744547983942,
2.272855641936688,
-0.38309568609336814
],
[
1.173492939607005,
1.3608238832036215,
3.0603732844532194
],
[
2.6201694944181044,
0.9084198812850774,
1.3386387991153073
],
[
0.5132978999872951,
2.725259643855232... | [
[
3.6736052916335096,
0,
-1.4086353109493108
],
[
-0.5401378972281096,
3.63367952514031,
-1.4086353106908378
],
[
0,
0,
5.4945482199999995
]
] | [
69,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.823092 | 0 | 0 | 139 | 139 | [
"Ni",
"Si",
"Tm"
] |
mp-757872 | mp-757872 | Li2Ag3F6 | # generated using pymatgen
data_Li2Ag3F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84993209
_cell_length_b 3.84993209
_cell_length_c 9.83220219
_cell_angle_alpha 82.27216184
_cell_angle_beta 82.27216184
_cell_angle_gamma 89.61221332
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Ag3F6
_chemical_formula_sum 'Li2 Ag3 F6'
_cell_volume 143.08810437
_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 0.36427400 0.36427400 0.19817400 1
Li Li1 1 0.63572600 0.63572600 0.80182600 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.19635800 0.19635800 0.63375300 1
Ag Ag4 1 0.80364200 0.80364200 0.36624700 1
F F5 1 0.63836300 0.12604100 0.84923300 1
F F6 1 0.30268600 0.30268600 0.39271400 1
F F7 1 0.87395900 0.36163700 0.15076700 1
F F8 1 0.12604100 0.63836300 0.84923300 1
F F9 1 0.69731400 0.69731400 0.60728600 1
F F10 1 0.36163700 0.87395900 0.15076700 1
| # generated using pymatgen
data_Li2Ag3F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46302000
_cell_length_b 5.42617000
_cell_length_c 9.83220219
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.92510589
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Ag3F6
_chemical_formula_sum 'Li4 Ag6 F12'
_cell_volume 286.17620884
_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 0.13572600 0.50000000 0.19817400 1.0
Li Li1 1 0.86427400 0.50000000 0.80182600 1.0
Li Li2 1 0.63572600 0.00000000 0.19817400 1.0
Li Li3 1 0.36427400 0.00000000 0.80182600 1.0
Ag Ag4 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag5 1 0.30364200 0.50000000 0.63375300 1.0
Ag Ag6 1 0.69635800 0.50000000 0.36624700 1.0
Ag Ag7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.80364200 0.00000000 0.63375300 1.0
Ag Ag9 1 0.19635800 0.00000000 0.36624700 1.0
F F10 1 0.11779800 0.24383900 0.84923300 1.0
F F11 1 0.19731400 0.50000000 0.39271400 1.0
F F12 1 0.88220200 0.24383900 0.15076700 1.0
F F13 1 0.11779800 0.75616100 0.84923300 1.0
F F14 1 0.80268600 0.50000000 0.60728600 1.0
F F15 1 0.88220200 0.75616100 0.15076700 1.0
F F16 1 0.61779800 0.74383900 0.84923300 1.0
F F17 1 0.69731400 0.00000000 0.39271400 1.0
F F18 1 0.38220200 0.74383900 0.15076700 1.0
F F19 1 0.61779800 0.25616100 0.84923300 1.0
F F20 1 0.30268600 0.00000000 0.60728600 1.0
F F21 1 0.38220200 0.25616100 0.15076700 1.0
| [
[
1.373681528460841,
1.3896010229440172,
2.3256498304764137
],
[
2.3973302057305674,
2.4251126896569843,
8.54193504858554
],
[
0,
0,
0
],
[
0.7404683221023567,
0.7490495551789075,
6.434493308577897
],
[
3.030543412089052,
3.065664157422094,
... | [
[
3.8149669421122745,
0,
0.5176913445309762
],
[
-0.04395520792086608,
3.8147137126010016,
0.5176913445309762
],
[
0,
0,
9.83220219
]
] | [
3,
3,
47,
47,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.924631 | 0.2002 | 0.067937 | 12 | 12 | [
"Ag",
"F",
"Li"
] |
mp-613910 | mp-613910 | BaNiF6 | # generated using pymatgen
data_BaNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90541443
_cell_length_b 4.90541443
_cell_length_c 4.90541464
_cell_angle_alpha 98.87134828
_cell_angle_beta 98.87134828
_cell_angle_gamma 98.87133603
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNiF6
_chemical_formula_sum 'Ba1 Ni1 F6'
_cell_volume 113.30044178
_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 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.73567400 0.73567400 0.07152800 1
F F3 1 0.07152800 0.73567400 0.73567400 1
F F4 1 0.92847200 0.26432600 0.26432600 1
F F5 1 0.26432600 0.26432600 0.92847200 1
F F6 1 0.26432600 0.92847200 0.26432600 1
F F7 1 0.73567400 0.07152800 0.73567400 1
| # generated using pymatgen
data_BaNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45305442
_cell_length_b 7.45305442
_cell_length_c 7.06567448
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNiF6
_chemical_formula_sum 'Ba3 Ni3 F18'
_cell_volume 339.90131269
_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
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.83333333 1.0
Ba Ba2 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.66666667 0.33333333 0.33333333 1.0
Ni Ni5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.22138200 0.44276400 0.51429200 1.0
F F7 1 0.55723600 0.77861800 0.51429200 1.0
F F8 1 0.44276400 0.22138200 0.48570800 1.0
F F9 1 0.77861800 0.55723600 0.48570800 1.0
F F10 1 0.77861800 0.22138200 0.48570800 1.0
F F11 1 0.22138200 0.77861800 0.51429200 1.0
F F12 1 0.88804867 0.77609733 0.84762533 1.0
F F13 1 0.22390267 0.11195133 0.84762533 1.0
F F14 1 0.10943067 0.55471533 0.81904133 1.0
F F15 1 0.44528467 0.89056933 0.81904133 1.0
F F16 1 0.44528467 0.55471533 0.81904133 1.0
F F17 1 0.88804867 0.11195133 0.84762533 1.0
F F18 1 0.55471533 0.10943067 0.18095867 1.0
F F19 1 0.89056933 0.44528467 0.18095867 1.0
F F20 1 0.77609733 0.88804867 0.15237467 1.0
F F21 1 0.11195133 0.22390267 0.15237467 1.0
F F22 1 0.11195133 0.88804867 0.15237467 1.0
F F23 1 0.55471533 0.44528467 0.18095867 1.0
| [
[
1.9815008606164175,
2.382741477744187,
1.6962123536362104
],
[
0,
0,
0
],
[
1.0475243929665903,
1.2596410476924191,
4.15461756467193
],
[
0.4605988047159316,
4.424617490648202,
0.39428294724384433
],
[
3.502402916516903,
0.3408654648401731,
... | [
[
4.846731485848836,
0,
-0.7564949663637897
],
[
-0.883729764616001,
4.765482955488374,
-0.7564949663637897
],
[
0,
0,
4.90541464
]
] | [
56,
28,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.644881 | 1.8535 | 0 | 166 | 166 | [
"Ba",
"F",
"Ni"
] |
mp-14622 | mp-14622 | Y(BIr)2 | # generated using pymatgen
data_Y(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13898451
_cell_length_b 6.15978922
_cell_length_c 5.50696136
_cell_angle_alpha 75.22252903
_cell_angle_beta 56.54289964
_cell_angle_gamma 48.23457133
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(BIr)2
_chemical_formula_sum 'Y2 B4 Ir4'
_cell_volume 148.22899817
_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 0.75000000 0.75000000 0.75000000 1
Y Y1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.06849300 0.43150700 0.06849300 1
B B3 1 0.81849300 0.18150700 0.81849300 1
B B4 1 0.43150700 0.06849300 0.43150700 1
B B5 1 0.18150700 0.81849300 0.18150700 1
Ir Ir6 1 0.37802500 0.37802500 0.12197500 1
Ir Ir7 1 0.12802500 0.12802500 0.87197500 1
Ir Ir8 1 0.87197500 0.87197500 0.12802500 1
Ir Ir9 1 0.12197500 0.12197500 0.37802500 1
| # generated using pymatgen
data_Y(BIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88294600
_cell_length_b 9.31114601
_cell_length_c 10.82418400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(BIr)2
_chemical_formula_sum 'Y8 B16 Ir16'
_cell_volume 592.91599362
_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 0.75000000 0.25000000 1.0
Y Y1 1 0.50000000 0.00000000 0.00000000 1.0
Y Y2 1 0.25000000 0.25000000 0.75000000 1.0
Y Y3 1 0.50000000 0.50000000 0.50000000 1.0
Y Y4 1 0.75000000 0.75000000 0.75000000 1.0
Y Y5 1 0.00000000 0.00000000 0.50000000 1.0
Y Y6 1 0.75000000 0.25000000 0.25000000 1.0
Y Y7 1 0.00000000 0.50000000 0.00000000 1.0
B B8 1 0.25000000 0.43150700 0.25000000 1.0
B B9 1 0.50000000 0.68150700 0.00000000 1.0
B B10 1 0.25000000 0.06849300 0.25000000 1.0
B B11 1 0.50000000 0.31849300 0.00000000 1.0
B B12 1 0.25000000 0.93150700 0.75000000 1.0
B B13 1 0.50000000 0.18150700 0.50000000 1.0
B B14 1 0.25000000 0.56849300 0.75000000 1.0
B B15 1 0.50000000 0.81849300 0.50000000 1.0
B B16 1 0.75000000 0.43150700 0.75000000 1.0
B B17 1 0.00000000 0.68150700 0.50000000 1.0
B B18 1 0.75000000 0.06849300 0.75000000 1.0
B B19 1 0.00000000 0.31849300 0.50000000 1.0
B B20 1 0.75000000 0.93150700 0.25000000 1.0
B B21 1 0.00000000 0.18150700 0.00000000 1.0
B B22 1 0.75000000 0.56849300 0.25000000 1.0
B B23 1 0.00000000 0.81849300 0.00000000 1.0
Ir Ir24 1 0.25000000 0.25000000 0.37802500 1.0
Ir Ir25 1 0.00000000 0.00000000 0.12802500 1.0
Ir Ir26 1 0.50000000 0.00000000 0.37197500 1.0
Ir Ir27 1 0.25000000 0.25000000 0.12197500 1.0
Ir Ir28 1 0.25000000 0.75000000 0.87802500 1.0
Ir Ir29 1 0.00000000 0.50000000 0.62802500 1.0
Ir Ir30 1 0.50000000 0.50000000 0.87197500 1.0
Ir Ir31 1 0.25000000 0.75000000 0.62197500 1.0
Ir Ir32 1 0.75000000 0.25000000 0.87802500 1.0
Ir Ir33 1 0.50000000 0.00000000 0.62802500 1.0
Ir Ir34 1 0.00000000 0.00000000 0.87197500 1.0
Ir Ir35 1 0.75000000 0.25000000 0.62197500 1.0
Ir Ir36 1 0.75000000 0.75000000 0.37802500 1.0
Ir Ir37 1 0.50000000 0.50000000 0.12802500 1.0
Ir Ir38 1 0.00000000 0.50000000 0.37197500 1.0
Ir Ir39 1 0.75000000 0.75000000 0.12197500 1.0
| [
[
3.289588648009664,
1.1298039051026303,
1.6752583317941407
],
[
1.2543655315807702,
2.2596078102052606,
-1.4046362789906126
],
[
-2.258486553622758,
4.209680984921741,
1.6752583296548809
],
[
3.8471827956639197,
0.8202692696138525,
-1.404636277990859
],... | [
[
5.324811764438556,
0,
-1.4046362774211076
],
[
-2.8160807012770146,
4.519215620410519,
-1.4046362805601196
],
[
0,
0,
6.15978922
]
] | [
39,
39,
5,
5,
5,
5,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.743648 | 0 | 0 | 70 | 70 | [
"Y",
"B",
"Ir"
] |
mp-23804 | mp-23804 | Mg2FeH6 | # generated using pymatgen
data_Mg2FeH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53800767
_cell_length_b 4.53800767
_cell_length_c 4.53800767
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2FeH6
_chemical_formula_sum 'Mg2 Fe1 H6'
_cell_volume 66.08161986
_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
Mg Mg0 1 0.75000000 0.75000000 0.75000000 1
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.75692300 0.75692300 0.24307700 1
H H4 1 0.24307700 0.75692300 0.24307700 1
H H5 1 0.75692300 0.24307700 0.24307700 1
H H6 1 0.24307700 0.24307700 0.75692300 1
H H7 1 0.75692300 0.24307700 0.75692300 1
H H8 1 0.24307700 0.75692300 0.75692300 1
| # generated using pymatgen
data_Mg2FeH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41771199
_cell_length_b 6.41771199
_cell_length_c 6.41771199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2FeH6
_chemical_formula_sum 'Mg8 Fe4 H24'
_cell_volume 264.32647859
_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 0.75000000 0.25000000 0.25000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg3 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg4 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg5 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg6 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg7 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe10 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe11 1 0.50000000 0.50000000 0.00000000 1.0
H H12 1 0.75692300 0.00000000 0.00000000 1.0
H H13 1 0.00000000 0.50000000 0.74307700 1.0
H H14 1 0.00000000 0.24307700 0.00000000 1.0
H H15 1 0.74307700 0.50000000 0.00000000 1.0
H H16 1 0.00000000 0.50000000 0.25692300 1.0
H H17 1 0.00000000 0.75692300 0.00000000 1.0
H H18 1 0.75692300 0.50000000 0.50000000 1.0
H H19 1 0.00000000 0.00000000 0.24307700 1.0
H H20 1 0.00000000 0.74307700 0.50000000 1.0
H H21 1 0.74307700 0.00000000 0.50000000 1.0
H H22 1 0.00000000 0.00000000 0.75692300 1.0
H H23 1 0.00000000 0.25692300 0.50000000 1.0
H H24 1 0.25692300 0.00000000 0.50000000 1.0
H H25 1 0.50000000 0.50000000 0.24307700 1.0
H H26 1 0.50000000 0.24307700 0.50000000 1.0
H H27 1 0.24307700 0.50000000 0.50000000 1.0
H H28 1 0.50000000 0.50000000 0.75692300 1.0
H H29 1 0.50000000 0.75692300 0.50000000 1.0
H H30 1 0.25692300 0.50000000 0.00000000 1.0
H H31 1 0.50000000 0.00000000 0.74307700 1.0
H H32 1 0.50000000 0.74307700 0.00000000 1.0
H H33 1 0.24307700 0.00000000 0.00000000 1.0
H H34 1 0.50000000 0.00000000 0.25692300 1.0
H H35 1 0.50000000 0.25692300 0.00000000 1.0
| [
[
1.3100099749295435,
0.9263169366946986,
2.2690038349999986
],
[
3.930029924788631,
2.7789508100840963,
6.807011504999998
],
[
0,
0,
0
],
[
3.966306721014379,
2.8046023786950456,
4.538007669999998
],
[
1.946876564281441,
2.804602378695046,
... | [
[
3.93002992478863,
0,
2.2690038349999995
],
[
1.3100099749295444,
3.7052677467787962,
2.2690038349999995
],
[
0,
0,
4.53800767
]
] | [
12,
12,
26,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.40527 | 1.9505 | 0 | 225 | 225 | [
"Mg",
"Fe",
"H"
] |
mp-1079845 | mp-1079845 | MnNiAs | # generated using pymatgen
data_MnNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16293228
_cell_length_b 6.16293228
_cell_length_c 3.67936200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000303
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNiAs
_chemical_formula_sum 'Mn3 Ni3 As3'
_cell_volume 121.02579070
_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
Mn Mn0 1 0.41473600 0.41473600 0.50000000 1
Mn Mn1 1 0.58526400 0.00000000 0.50000000 1
Mn Mn2 1 0.00000000 0.58526400 0.50000000 1
Ni Ni3 1 0.74864900 0.74864900 0.00000000 1
Ni Ni4 1 0.25135100 0.00000000 0.00000000 1
Ni Ni5 1 0.00000000 0.25135100 0.00000000 1
As As6 1 0.66666700 0.33333300 0.00000000 1
As As7 1 0.33333300 0.66666700 0.00000000 1
As As8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_MnNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16293228
_cell_length_b 6.16293228
_cell_length_c 3.67936200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNiAs
_chemical_formula_sum 'Mn3 Ni3 As3'
_cell_volume 121.02579430
_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
Mn Mn0 1 0.41473600 0.41473600 0.50000000 1.0
Mn Mn1 1 0.58526400 0.00000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.58526400 0.50000000 1.0
Ni Ni3 1 0.74864900 0.74864900 0.00000000 1.0
Ni Ni4 1 0.25135100 0.00000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.25135100 0.00000000 1.0
As As6 1 0.66666667 0.33333333 0.00000000 1.0
As As7 1 0.33333333 0.66666667 0.00000000 1.0
As As8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.839681000000001,
3.1237036512137113,
-1.8034710337686484
],
[
1.8396810000000008,
2.21355210211079,
1.2779950580993722
],
[
1.839681,
1.7777323829542636e-16,
3.60694239792192
],
[
5.136118980812523e-16,
1.341524570853867,
-0.7745295248106554
],
[
... | [
[
3.679362,
0,
2.2529594481022016e-16
],
[
2.0434050315345963e-15,
5.337255753324502,
-3.081465857747356
],
[
0,
0,
6.16293228
]
] | [
25,
25,
25,
28,
28,
28,
33,
33,
33
] | [
1,
1,
1
] | -0.256542 | 0 | 0 | 189 | 189 | [
"As",
"Mn",
"Ni"
] |
mp-1222293 | mp-1222293 | LuBiTe3 | # generated using pymatgen
data_LuBiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.90266228
_cell_length_b 10.90266228
_cell_length_c 10.90266238
_cell_angle_alpha 23.11727067
_cell_angle_beta 23.11727067
_cell_angle_gamma 23.11727399
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuBiTe3
_chemical_formula_sum 'Lu1 Bi1 Te3'
_cell_volume 175.35161682
_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
Lu Lu0 1 0.60237200 0.60237200 0.60237200 1
Bi Bi1 1 0.39780500 0.39780500 0.39780500 1
Te Te2 1 0.99510200 0.99510200 0.99510200 1
Te Te3 1 0.78499800 0.78499800 0.78499800 1
Te Te4 1 0.21972400 0.21972400 0.21972400 1
| # generated using pymatgen
data_LuBiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36914770
_cell_length_b 4.36914770
_cell_length_c 31.82049744
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuBiTe3
_chemical_formula_sum 'Lu3 Bi3 Te9'
_cell_volume 526.05487402
_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
Lu Lu0 1 0.33333333 0.66666667 0.26903867 1.0
Lu Lu1 1 0.00000000 0.00000000 0.60237200 1.0
Lu Lu2 1 0.66666667 0.33333333 0.93570533 1.0
Bi Bi3 1 0.33333333 0.66666667 0.06447167 1.0
Bi Bi4 1 0.00000000 0.00000000 0.39780500 1.0
Bi Bi5 1 0.66666667 0.33333333 0.73113833 1.0
Te Te6 1 0.66666667 0.33333333 0.32843533 1.0
Te Te7 1 0.66666667 0.33333333 0.11833133 1.0
Te Te8 1 0.00000000 0.00000000 0.21972400 1.0
Te Te9 1 0.33333333 0.66666667 0.66176867 1.0
Te Te10 1 0.33333333 0.66666667 0.45166467 1.0
Te Te11 1 0.66666667 0.33333333 0.55305733 1.0
Te Te12 1 0.00000000 0.00000000 0.99510200 1.0
Te Te13 1 0.00000000 0.00000000 0.78499800 1.0
Te Te14 1 0.33333333 0.66666667 0.88639067 1.0
| [
[
3.8137914512417317,
2.2633058538255164,
3.157641139118149
],
[
2.5186185750021868,
1.49468166711112,
9.490439966541961
],
[
6.300278732599706,
3.7389191093767296,
1.9025259523837557
],
[
4.970049507018682,
2.949490628119041,
8.406734181653649
],
[
... | [
[
4.280541780123262,
0,
0.8754490652074038
],
[
2.0507476078989764,
3.757322474858587,
0.8754490652074038
],
[
0,
0,
10.90266238
]
] | [
71,
83,
52,
52,
52
] | [
1,
1,
1
] | -1.018813 | 1.1847 | 0.022059 | 160 | 160 | [
"Bi",
"Lu",
"Te"
] |
mp-1188117 | mp-1188117 | Rb2Mn3O4 | # generated using pymatgen
data_Rb2Mn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07445793
_cell_length_b 6.81418600
_cell_length_c 8.68142309
_cell_angle_alpha 113.10752328
_cell_angle_beta 101.28220501
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Mn3O4
_chemical_formula_sum 'Rb4 Mn6 O8'
_cell_volume 322.95186204
_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 0.50198100 0.51057300 0.76355500 1
Rb Rb1 1 0.99801900 0.74701800 0.23644500 1
Rb Rb2 1 0.49801900 0.48942700 0.23644500 1
Rb Rb3 1 0.00198100 0.25298200 0.76355500 1
Mn Mn4 1 0.25000000 0.98246600 0.00000000 1
Mn Mn5 1 0.75000000 0.01753400 0.00000000 1
Mn Mn6 1 0.40992400 0.92215100 0.61326600 1
Mn Mn7 1 0.09007600 0.30888500 0.38673400 1
Mn Mn8 1 0.59007600 0.07784900 0.38673400 1
Mn Mn9 1 0.90992400 0.69111500 0.61326600 1
O O10 1 0.45495800 0.10067600 0.87581600 1
O O11 1 0.04504200 0.22486000 0.12418400 1
O O12 1 0.54504200 0.89932400 0.12418400 1
O O13 1 0.95495800 0.77514000 0.87581600 1
O O14 1 0.21014200 0.63804700 0.52063100 1
O O15 1 0.28985800 0.11741600 0.47936900 1
O O16 1 0.78985800 0.36195300 0.47936900 1
O O17 1 0.71014200 0.88258400 0.52063100 1
| # generated using pymatgen
data_Rb2Mn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.96982457
_cell_length_b 6.81418600
_cell_length_c 6.07445793
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.28104070
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Mn3O4
_chemical_formula_sum 'Rb8 Mn12 O16'
_cell_volume 645.90372386
_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 0.38177750 0.12879550 0.50198100 1.0
Rb Rb1 1 0.11822250 0.62879550 0.99801900 1.0
Rb Rb2 1 0.11822250 0.37120450 0.49801900 1.0
Rb Rb3 1 0.38177750 0.87120450 0.00198100 1.0
Rb Rb4 1 0.88177750 0.62879550 0.50198100 1.0
Rb Rb5 1 0.61822250 0.12879550 0.99801900 1.0
Rb Rb6 1 0.61822250 0.87120450 0.49801900 1.0
Rb Rb7 1 0.88177750 0.37120450 0.00198100 1.0
Mn Mn8 1 0.00000000 0.98246600 0.25000000 1.0
Mn Mn9 1 0.00000000 0.01753400 0.75000000 1.0
Mn Mn10 1 0.30663300 0.61551800 0.40992400 1.0
Mn Mn11 1 0.19336700 0.11551800 0.09007600 1.0
Mn Mn12 1 0.19336700 0.88448200 0.59007600 1.0
Mn Mn13 1 0.30663300 0.38448200 0.90992400 1.0
Mn Mn14 1 0.50000000 0.48246600 0.25000000 1.0
Mn Mn15 1 0.50000000 0.51753400 0.75000000 1.0
Mn Mn16 1 0.80663300 0.11551800 0.40992400 1.0
Mn Mn17 1 0.69336700 0.61551800 0.09007600 1.0
Mn Mn18 1 0.69336700 0.38448200 0.59007600 1.0
Mn Mn19 1 0.80663300 0.88448200 0.90992400 1.0
O O20 1 0.43790800 0.66276800 0.45495800 1.0
O O21 1 0.06209200 0.16276800 0.04504200 1.0
O O22 1 0.06209200 0.83723200 0.54504200 1.0
O O23 1 0.43790800 0.33723200 0.95495800 1.0
O O24 1 0.26031550 0.37773150 0.21014200 1.0
O O25 1 0.23968450 0.87773150 0.28985800 1.0
O O26 1 0.23968450 0.12226850 0.78985800 1.0
O O27 1 0.26031550 0.62226850 0.71014200 1.0
O O28 1 0.93790800 0.16276800 0.45495800 1.0
O O29 1 0.56209200 0.66276800 0.04504200 1.0
O O30 1 0.56209200 0.33723200 0.54504200 1.0
O O31 1 0.93790800 0.83723200 0.95495800 1.0
O O32 1 0.76031550 0.87773150 0.21014200 1.0
O O33 1 0.73968450 0.37773150 0.28985800 1.0
O O34 1 0.73968450 0.62226850 0.78985800 1.0
O O35 1 0.76031550 0.12226850 0.71014200 1.0
| [
[
2.5681931087577774,
4.664929632123681,
-0.5369110164254536
],
[
-0.26059504461137384,
3.1883932074759693,
5.2609740463207615
],
[
2.8553683700906722,
1.5798056113693548,
5.355636524879339
],
[
5.684156523459824,
3.0563420360170666,
-0.44224853786687635
... | [
[
5.957071875985984,
0,
-1.188416512707864
],
[
-0.533510397137534,
6.244735243493036,
-2.6742810692629364
],
[
0,
0,
8.681423090424685
]
] | [
37,
37,
37,
37,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.754988 | 0.3312 | 0 | 15 | 15 | [
"Mn",
"O",
"Rb"
] |
mp-226 | mp-226 | FeS2 | # generated using pymatgen
data_FeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40381100
_cell_length_b 5.40381100
_cell_length_c 5.40381100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeS2
_chemical_formula_sum 'Fe4 S8'
_cell_volume 157.79762162
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.50000000 0.50000000 1
Fe Fe1 1 0.50000000 0.50000000 0.00000000 1
Fe Fe2 1 0.50000000 0.00000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.38288800 0.11711200 0.88288800 1
S S5 1 0.11711200 0.88288800 0.38288800 1
S S6 1 0.88288800 0.38288800 0.11711200 1
S S7 1 0.61711200 0.61711200 0.61711200 1
S S8 1 0.38288800 0.38288800 0.38288800 1
S S9 1 0.11711200 0.61711200 0.88288800 1
S S10 1 0.88288800 0.11711200 0.61711200 1
S S11 1 0.61711200 0.88288800 0.11711200 1
| # generated using pymatgen
data_FeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40381100
_cell_length_b 5.40381100
_cell_length_c 5.40381100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeS2
_chemical_formula_sum 'Fe4 S8'
_cell_volume 157.79762162
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe1 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.38288800 0.11711200 0.88288800 1.0
S S5 1 0.11711200 0.88288800 0.38288800 1.0
S S6 1 0.88288800 0.38288800 0.11711200 1.0
S S7 1 0.61711200 0.61711200 0.61711200 1.0
S S8 1 0.38288800 0.38288800 0.38288800 1.0
S S9 1 0.11711200 0.61711200 0.88288800 1.0
S S10 1 0.88288800 0.11711200 0.61711200 1.0
S S11 1 0.61711200 0.88288800 0.11711200 1.0
| [
[
-1.6544399610868146e-16,
2.7019055,
2.7019055
],
[
2.7019055,
2.7019055,
3.3088799221736293e-16
],
[
2.7019055,
0,
2.7019055
],
[
0,
0,
0
],
[
2.069054386168,
0.632851113832,
4.770959886168001
],
[
0.6328511138319997,
4.770959... | [
[
5.403811,
0,
3.3088799221736293e-16
],
[
-3.3088799221736293e-16,
5.403811,
3.3088799221736293e-16
],
[
0,
0,
5.403811
]
] | [
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.840523 | 0.4573 | 0.00759 | 205 | 205 | [
"Fe",
"S"
] |
mp-1228834 | mp-1228834 | CsHgCl3 | # generated using pymatgen
data_CsHgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40021180
_cell_length_b 5.40021180
_cell_length_c 5.40021181
_cell_angle_alpha 89.83657629
_cell_angle_beta 89.83657629
_cell_angle_gamma 89.83658394
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHgCl3
_chemical_formula_sum 'Cs1 Hg1 Cl3'
_cell_volume 157.48061108
_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 0.00885200 0.00885200 0.00885200 1
Hg Hg1 1 0.51823900 0.51823900 0.51823900 1
Cl Cl2 1 0.01730900 0.51680000 0.51680000 1
Cl Cl3 1 0.51680000 0.51680000 0.01730900 1
Cl Cl4 1 0.51680000 0.01730900 0.51680000 1
| # generated using pymatgen
data_CsHgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62615375
_cell_length_b 7.62615375
_cell_length_c 9.38008147
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHgCl3
_chemical_formula_sum 'Cs3 Hg3 Cl9'
_cell_volume 472.44184396
_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
Cs Cs0 1 0.00000000 0.00000000 0.00885200 1.0
Cs Cs1 1 0.66666667 0.33333333 0.34218533 1.0
Cs Cs2 1 0.33333333 0.66666667 0.67551867 1.0
Hg Hg3 1 0.00000000 0.00000000 0.51823900 1.0
Hg Hg4 1 0.66666667 0.33333333 0.85157233 1.0
Hg Hg5 1 0.33333333 0.66666667 0.18490567 1.0
Cl Cl6 1 0.66700600 0.83350300 0.35030300 1.0
Cl Cl7 1 0.16649700 0.33299400 0.35030300 1.0
Cl Cl8 1 0.16649700 0.83350300 0.35030300 1.0
Cl Cl9 1 0.33367267 0.16683633 0.68363633 1.0
Cl Cl10 1 0.83316367 0.66632733 0.68363633 1.0
Cl Cl11 1 0.83316367 0.16683633 0.68363633 1.0
Cl Cl12 1 0.00033933 0.50016967 0.01696967 1.0
Cl Cl13 1 0.49983033 0.99966067 0.01696967 1.0
Cl Cl14 1 0.49983033 0.50016967 0.01696967 1.0
| [
[
5.367609714197852,
5.3523657063822805,
5.382942252089085
],
[
2.608999890552845,
2.601590332697471,
2.6164524796586273
],
[
2.6244642035128964,
5.306696485661586,
2.6319613264507034
],
[
2.6167928643355,
2.6093611744400613,
5.321624911202607
],
[
... | [
[
5.4001898332721465,
0,
0.015402905030935915
],
[
0.015358313117547116,
5.400167993460392,
0.015402905030935915
],
[
0,
0,
5.40021181
]
] | [
55,
80,
17,
17,
17
] | [
1,
1,
1
] | -1.522744 | 0 | 0.033998 | 160 | 160 | [
"Cl",
"Cs",
"Hg"
] |
mp-28241 | mp-28241 | ZrI2 | # generated using pymatgen
data_ZrI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29763931
_cell_length_b 9.29763931
_cell_length_c 9.29763915
_cell_angle_alpha 106.84701405
_cell_angle_beta 106.84701405
_cell_angle_gamma 106.84701326
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrI2
_chemical_formula_sum 'Zr6 I12'
_cell_volume 672.14010124
_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
Zr Zr0 1 0.97073600 0.91059300 0.73255800 1
Zr Zr1 1 0.73255800 0.97073600 0.91059300 1
Zr Zr2 1 0.91059300 0.73255800 0.97073600 1
Zr Zr3 1 0.02926400 0.08940700 0.26744200 1
Zr Zr4 1 0.26744200 0.02926400 0.08940700 1
Zr Zr5 1 0.08940700 0.26744200 0.02926400 1
I I6 1 0.44106700 0.36688400 0.14201500 1
I I7 1 0.36688400 0.14201500 0.44106700 1
I I8 1 0.14201500 0.44106700 0.36688400 1
I I9 1 0.55893300 0.63311600 0.85798500 1
I I10 1 0.63311600 0.85798500 0.55893300 1
I I11 1 0.85798500 0.55893300 0.63311600 1
I I12 1 0.07564200 0.22277100 0.69523200 1
I I13 1 0.69523200 0.07564200 0.22277100 1
I I14 1 0.22277100 0.69523200 0.07564200 1
I I15 1 0.92435800 0.77722900 0.30476800 1
I I16 1 0.30476800 0.92435800 0.77722900 1
I I17 1 0.77722900 0.30476800 0.92435800 1
| # generated using pymatgen
data_ZrI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.93316198
_cell_length_b 14.93316198
_cell_length_c 10.44111500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrI2
_chemical_formula_sum 'Zr18 I36'
_cell_volume 2016.42030776
_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
Zr Zr0 1 0.09944033 0.13873767 0.87129567 1.0
Zr Zr1 1 0.86126233 0.96070267 0.87129567 1.0
Zr Zr2 1 0.03929733 0.90055967 0.87129567 1.0
Zr Zr3 1 0.90055967 0.86126233 0.12870433 1.0
Zr Zr4 1 0.13873767 0.03929733 0.12870433 1.0
Zr Zr5 1 0.96070267 0.09944033 0.12870433 1.0
Zr Zr6 1 0.76610700 0.47207100 0.20462900 1.0
Zr Zr7 1 0.52792900 0.29403600 0.20462900 1.0
Zr Zr8 1 0.70596400 0.23389300 0.20462900 1.0
Zr Zr9 1 0.56722633 0.19459567 0.46203767 1.0
Zr Zr10 1 0.80540433 0.37263067 0.46203767 1.0
Zr Zr11 1 0.62736933 0.43277367 0.46203767 1.0
Zr Zr12 1 0.43277367 0.80540433 0.53796233 1.0
Zr Zr13 1 0.19459567 0.62736933 0.53796233 1.0
Zr Zr14 1 0.37263067 0.56722633 0.53796233 1.0
Zr Zr15 1 0.23389300 0.52792900 0.79537100 1.0
Zr Zr16 1 0.47207100 0.70596400 0.79537100 1.0
Zr Zr17 1 0.29403600 0.76610700 0.79537100 1.0
I I18 1 0.12441167 0.17464033 0.31665533 1.0
I I19 1 0.05022867 0.87558833 0.31665533 1.0
I I20 1 0.82535967 0.94977133 0.31665533 1.0
I I21 1 0.87558833 0.82535967 0.68334467 1.0
I I22 1 0.94977133 0.12441167 0.68334467 1.0
I I23 1 0.17464033 0.05022867 0.68334467 1.0
I I24 1 0.74442700 0.63598300 0.33121500 1.0
I I25 1 0.36401700 0.10844400 0.33121500 1.0
I I26 1 0.89155600 0.25557300 0.33121500 1.0
I I27 1 0.25557300 0.36401700 0.66878500 1.0
I I28 1 0.63598300 0.89155600 0.66878500 1.0
I I29 1 0.10844400 0.74442700 0.66878500 1.0
I I30 1 0.79107833 0.50797367 0.64998867 1.0
I I31 1 0.71689533 0.20892167 0.64998867 1.0
I I32 1 0.49202633 0.28310467 0.64998867 1.0
I I33 1 0.54225500 0.15869300 0.01667800 1.0
I I34 1 0.61643800 0.45774500 0.01667800 1.0
I I35 1 0.84130700 0.38356200 0.01667800 1.0
I I36 1 0.41109367 0.96931633 0.66454833 1.0
I I37 1 0.03068367 0.44177733 0.66454833 1.0
I I38 1 0.55822267 0.58890633 0.66454833 1.0
I I39 1 0.92223967 0.69735033 0.00211833 1.0
I I40 1 0.30264967 0.22488933 0.00211833 1.0
I I41 1 0.77511067 0.07776033 0.00211833 1.0
I I42 1 0.45774500 0.84130700 0.98332200 1.0
I I43 1 0.38356200 0.54225500 0.98332200 1.0
I I44 1 0.15869300 0.61643800 0.98332200 1.0
I I45 1 0.20892167 0.49202633 0.35001133 1.0
I I46 1 0.28310467 0.79107833 0.35001133 1.0
I I47 1 0.50797367 0.71689533 0.35001133 1.0
I I48 1 0.07776033 0.30264967 0.99788167 1.0
I I49 1 0.69735033 0.77511067 0.99788167 1.0
I I50 1 0.22488933 0.92223967 0.99788167 1.0
I I51 1 0.58890633 0.03068367 0.33545167 1.0
I I52 1 0.96931633 0.55822267 0.33545167 1.0
I I53 1 0.44177733 0.41109367 0.33545167 1.0
| [
[
0.6893276950440631,
0.23773819517676573,
2.166806428035495
],
[
-0.7107841952525065,
2.1726755875637185,
0.03176527312955561
],
[
2.0551863377240953,
0.7263347053092238,
-0.6894849314903676
],
[
4.577860505082975,
7.886174980628526,
1.7416006177637509
... | [
[
8.898603321343202,
0,
-2.694616052100375
],
[
-3.6314151212161656,
8.123913175805292,
-2.6946160521003786
],
[
0,
0,
9.29763915
]
] | [
40,
40,
40,
40,
40,
40,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.065722 | 0.0896 | 0.079631 | 148 | 148 | [
"I",
"Zr"
] |
mp-9082 | mp-9082 | CsSmS2 | # generated using pymatgen
data_CsSmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43992203
_cell_length_b 8.43992203
_cell_length_c 8.43992225
_cell_angle_alpha 28.81218991
_cell_angle_beta 28.81218991
_cell_angle_gamma 28.81219197
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSmS2
_chemical_formula_sum 'Cs1 Sm1 S2'
_cell_volume 123.47464871
_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 0.00000000 0.00000000 0.00000000 1
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.77178700 0.77178700 0.77178700 1
S S3 1 0.22821300 0.22821300 0.22821300 1
| # generated using pymatgen
data_CsSmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19958588
_cell_length_b 4.19958588
_cell_length_c 24.25244322
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSmS2
_chemical_formula_sum 'Cs3 Sm3 S6'
_cell_volume 370.42395293
_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
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.33333333 1.0
Cs Cs2 1 0.33333333 0.66666667 0.66666667 1.0
Sm Sm3 1 0.33333333 0.66666667 0.16666667 1.0
Sm Sm4 1 1.00000000 1.00000000 0.50000000 1.0
Sm Sm5 1 0.66666667 0.33333333 0.83333333 1.0
S S6 1 0.66666667 0.33333333 0.10512033 1.0
S S7 1 0.00000000 0.00000000 0.22821300 1.0
S S8 1 0.33333333 0.66666667 0.43845367 1.0
S S9 1 0.66666667 0.33333333 0.56154633 1.0
S S10 1 0.00000000 0.00000000 0.77178700 1.0
S S11 1 0.33333333 0.66666667 0.89487967 1.0
| [
[
0,
0,
0
],
[
2.98355637912367,
1.798365070045408,
5.264788538693155
],
[
4.605340054349439,
2.775909564630271,
7.3910683595817455
],
[
1.3617727038979002,
0.8208205754605453,
3.1385087178045628
]
] | [
[
4.067536875617371,
0,
1.0448274136931546
],
[
1.8995758826299685,
3.596730140090816,
1.0448274136931546
],
[
0,
0,
8.43992225
]
] | [
55,
62,
16,
16
] | [
1,
1,
1
] | -2.05602 | 2.2409 | 0 | 166 | 166 | [
"Cs",
"S",
"Sm"
] |
mp-998151 | mp-998151 | CaTlCl3 | # generated using pymatgen
data_CaTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40007420
_cell_length_b 5.40007420
_cell_length_c 5.39768030
_cell_angle_alpha 89.98658232
_cell_angle_beta 89.98658232
_cell_angle_gamma 90.02388806
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTlCl3
_chemical_formula_sum 'Ca1 Tl1 Cl3'
_cell_volume 157.40066041
_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 0.50541700 0.50541700 0.48464800 1
Tl Tl1 1 0.00781400 0.00781400 0.00269600 1
Cl Cl2 1 0.50331300 0.00476000 0.48174300 1
Cl Cl3 1 0.49297900 0.49297900 0.98463500 1
Cl Cl4 1 0.00476000 0.50331300 0.48174300 1
| # generated using pymatgen
data_CaTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63526601
_cell_length_b 7.63845001
_cell_length_c 5.39768030
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01897942
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTlCl3
_chemical_formula_sum 'Ca2 Tl2 Cl6'
_cell_volume 314.80132149
_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 0.49458300 0.00000000 0.48464800 1.0
Ca Ca1 1 0.99458300 0.50000000 0.48464800 1.0
Tl Tl2 1 0.99218600 0.00000000 0.00269600 1.0
Tl Tl3 1 0.49218600 0.50000000 0.00269600 1.0
Cl Cl4 1 0.74596350 0.75072350 0.48174300 1.0
Cl Cl5 1 0.50702100 0.00000000 0.98463500 1.0
Cl Cl6 1 0.74596350 0.24927650 0.48174300 1.0
Cl Cl7 1 0.24596350 0.25072350 0.48174300 1.0
Cl Cl8 1 0.00702100 0.50000000 0.98463500 1.0
Cl Cl9 1 0.24596350 0.74927650 0.48174300 1.0
| [
[
2.7823309740696,
2.670784592635674,
2.7297513924571515
],
[
5.384383251758886,
5.357877407490388,
0.043169379187605335
],
[
2.7980138967471633,
2.682146347453178,
0.026167508665386283
],
[
0.08357680361761302,
2.7379507078543583,
2.663245278031213
],
... | [
[
5.397680151991467,
0,
-0.0012640433023380347
],
[
0.0012651311923248464,
5.40007358246376,
0.0022514274847662314
],
[
0,
0,
5.4000742
]
] | [
20,
81,
17,
17,
17
] | [
1,
1,
1
] | -2.188921 | 4.145 | 0.038755 | 8 | 8 | [
"Ca",
"Cl",
"Tl"
] |
mp-8482 | mp-8482 | LiYbGe | # generated using pymatgen
data_LiYbGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03850240
_cell_length_b 7.03850240
_cell_length_c 4.53596900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000377
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYbGe
_chemical_formula_sum 'Li3 Yb3 Ge3'
_cell_volume 194.60823742
_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 0.77395200 0.77395200 0.50000000 1
Li Li1 1 0.22604800 0.00000000 0.50000000 1
Li Li2 1 0.00000000 0.22604800 0.50000000 1
Yb Yb3 1 0.00000000 0.56817800 0.00000000 1
Yb Yb4 1 0.43182200 0.43182200 0.00000000 1
Yb Yb5 1 0.56817800 0.00000000 0.00000000 1
Ge Ge6 1 0.33333300 0.66666700 0.50000000 1
Ge Ge7 1 0.66666700 0.33333300 0.50000000 1
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LiYbGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03850240
_cell_length_b 7.03850240
_cell_length_c 4.53596900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYbGe
_chemical_formula_sum 'Li3 Yb3 Ge3'
_cell_volume 194.60824474
_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 0.77395200 0.77395200 0.50000000 1.0
Li Li1 1 0.22604800 0.00000000 0.50000000 1.0
Li Li2 1 0.00000000 0.22604800 0.50000000 1.0
Yb Yb3 1 0.00000000 0.56817800 0.00000000 1.0
Yb Yb4 1 0.43182200 0.43182200 0.00000000 1.0
Yb Yb5 1 0.56817800 0.00000000 0.00000000 1.0
Ge Ge6 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.2679845000000003,
1.377880478263539,
6.24298279540544
],
[
2.2679845000000016,
4.717641173171285,
2.7237318151580654
],
[
2.267984500000002,
6.095521651434823,
-1.9282114084060953
],
[
4.535969000000002,
6.095521651434823,
0.47987141770590513
],
[
... | [
[
4.535969,
0,
2.77747995844081e-16
],
[
2.3337123398314873e-15,
6.095521651434823,
-3.5192507989212953
],
[
0,
0,
7.0385024000000005
]
] | [
3,
3,
3,
70,
70,
70,
32,
32,
32
] | [
1,
1,
1
] | -0.477885 | 0 | 0.040817 | 189 | 189 | [
"Ge",
"Li",
"Yb"
] |
mp-1029309 | mp-1029309 | Na2HfN2 | # generated using pymatgen
data_Na2HfN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31081397
_cell_length_b 3.31081397
_cell_length_c 8.97651400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999946
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2HfN2
_chemical_formula_sum 'Na2 Hf1 N2'
_cell_volume 85.21340227
_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 0.66666700 0.33333300 0.29172400 1
Na Na1 1 0.33333300 0.66666700 0.70827600 1
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.66666700 0.33333300 0.87261600 1
N N4 1 0.33333300 0.66666700 0.12738400 1
| # generated using pymatgen
data_Na2HfN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31081397
_cell_length_b 3.31081397
_cell_length_c 8.97651400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2HfN2
_chemical_formula_sum 'Na2 Hf1 N2'
_cell_volume 85.21340165
_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 0.66666667 0.33333333 0.29172400 1.0
Na Na1 1 0.33333333 0.66666667 0.70827600 1.0
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1.0
N N3 1 0.66666667 0.33333333 0.87261600 1.0
N N4 1 0.33333333 0.66666667 0.12738400 1.0
| [
[
2.8330697042080436e-16,
1.9114993316156588,
6.357849429864
],
[
1.6554069985115925,
0.9557496658078295,
2.6186645701360005
],
[
0,
0,
0
],
[
2.8330697042080436e-16,
1.9114993316156588,
1.143464259376001
],
[
1.6554069985115925,
0.955749665807... | [
[
3.310813997023185,
0,
9.378772741506118e-16
],
[
-1.6554069985115925,
2.8672489974234883,
2.0272888654664202e-16
],
[
0,
0,
8.976514
]
] | [
11,
11,
72,
7,
7
] | [
1,
1,
1
] | -0.894778 | 0 | 0.044065 | 164 | 164 | [
"Na",
"Hf",
"N"
] |
mp-763985 | mp-763985 | Cr4OF11 | # generated using pymatgen
data_Cr4OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07715233
_cell_length_b 7.41288082
_cell_length_c 5.33143019
_cell_angle_alpha 93.72160257
_cell_angle_beta 89.16785398
_cell_angle_gamma 89.95486670
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4OF11
_chemical_formula_sum 'Cr4 O1 F11'
_cell_volume 200.21088189
_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
Cr Cr0 1 0.49943200 0.49924500 0.50004800 1
Cr Cr1 1 0.51211700 0.00074200 0.48878100 1
Cr Cr2 1 0.99984100 0.49915500 0.99999800 1
Cr Cr3 1 0.98877200 0.00114400 0.01178300 1
O O4 1 0.80834000 0.05990000 0.30778000 1
F F5 1 0.87930000 0.74934000 0.99971500 1
F F6 1 0.80955000 0.44123700 0.69044900 1
F F7 1 0.68798800 0.43639500 0.18850100 1
F F8 1 0.69152600 0.05732800 0.80661200 1
F F9 1 0.61844600 0.74936300 0.49813800 1
F F10 1 0.38274700 0.24907000 0.50079000 1
F F11 1 0.30669500 0.93977100 0.19014400 1
F F12 1 0.31163500 0.56159400 0.81182800 1
F F13 1 0.18999700 0.55832600 0.30932400 1
F F14 1 0.19763500 0.94814000 0.69730400 1
F F15 1 0.11597800 0.24925200 0.99880600 1
| # generated using pymatgen
data_Cr4OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07715233
_cell_length_b 5.33143019
_cell_length_c 7.41288082
_cell_angle_alpha 93.72160257
_cell_angle_beta 90.04513330
_cell_angle_gamma 90.83214602
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4OF11
_chemical_formula_sum 'Cr4 O1 F11'
_cell_volume 200.21088215
_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
Cr Cr0 1 0.50056800 0.50004800 0.49924500 1.0
Cr Cr1 1 0.48788300 0.48878100 0.00074200 1.0
Cr Cr2 1 0.00015900 0.99999800 0.49915500 1.0
Cr Cr3 1 0.01122800 0.01178300 0.00114400 1.0
O O4 1 0.19166000 0.30778000 0.05990000 1.0
F F5 1 0.12070000 0.99971500 0.74934000 1.0
F F6 1 0.19045000 0.69044900 0.44123700 1.0
F F7 1 0.31201200 0.18850100 0.43639500 1.0
F F8 1 0.30847400 0.80661200 0.05732800 1.0
F F9 1 0.38155400 0.49813800 0.74936300 1.0
F F10 1 0.61725300 0.50079000 0.24907000 1.0
F F11 1 0.69330500 0.19014400 0.93977100 1.0
F F12 1 0.68836500 0.81182800 0.56159400 1.0
F F13 1 0.81000300 0.30932400 0.55832600 1.0
F F14 1 0.80236500 0.69730400 0.94814000 1.0
F F15 1 0.88402200 0.99880600 0.24925200 1.0
| [
[
2.502604506099067,
2.660065293879194,
3.5257973922444727
],
[
2.4390763163800333,
2.600129136418037,
-0.16559619635551856
],
[
-0.07689450408821977,
5.319609265007772,
3.354121158895235
],
[
0.056090686875254994,
0.06268108133174927,
0.004357859369954513... | [
[
5.077150754787721,
0,
-0.003999397817865051
],
[
-0.0777019264620846,
5.31961990424758,
-0.3460554230184584
],
[
0,
0,
7.412880820000001
]
] | [
24,
24,
24,
24,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.880584 | 0.8557 | 0.037505 | 1 | 1 | [
"Cr",
"F",
"O"
] |
mp-561430 | mp-561430 | LiLuF4 | # generated using pymatgen
data_LiLuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35379178
_cell_length_b 6.35379178
_cell_length_c 5.12048011
_cell_angle_alpha 67.41402786
_cell_angle_beta 67.41402786
_cell_angle_gamma 111.67178570
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLuF4
_chemical_formula_sum 'Li2 Lu2 F8'
_cell_volume 140.15060692
_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 0.89004200 0.10995800 0.25000000 1
Li Li1 1 0.10995800 0.89004200 0.75000000 1
Lu Lu2 1 0.62742100 0.37257900 0.75000000 1
Lu Lu3 1 0.37257900 0.62742100 0.25000000 1
F F4 1 0.36580000 0.95448400 0.87447200 1
F F5 1 0.24301200 0.32581300 0.78120300 1
F F6 1 0.67418700 0.75698800 0.71879700 1
F F7 1 0.63420000 0.04551600 0.12552800 1
F F8 1 0.32581300 0.24301200 0.28120300 1
F F9 1 0.75698800 0.67418700 0.21879700 1
F F10 1 0.95448400 0.36580000 0.37447200 1
F F11 1 0.04551600 0.63420000 0.62552800 1
| # generated using pymatgen
data_LiLuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13613600
_cell_length_b 10.51466799
_cell_length_c 5.12048011
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.15124024
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLuF4
_chemical_formula_sum 'Li4 Lu4 F16'
_cell_volume 280.30121371
_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 0.10995800 0.75000000 1.0
Li Li1 1 0.50000000 0.39004200 0.25000000 1.0
Li Li2 1 0.50000000 0.60995800 0.75000000 1.0
Li Li3 1 0.00000000 0.89004200 0.25000000 1.0
Lu Lu4 1 0.00000000 0.37257900 0.25000000 1.0
Lu Lu5 1 0.50000000 0.12742100 0.75000000 1.0
Lu Lu6 1 0.50000000 0.87257900 0.25000000 1.0
Lu Lu7 1 0.00000000 0.62742100 0.75000000 1.0
F F8 1 0.66014200 0.29434200 0.12552800 1.0
F F9 1 0.28441250 0.04140050 0.21879700 1.0
F F10 1 0.71558750 0.04140050 0.28120300 1.0
F F11 1 0.83985800 0.20565800 0.87447200 1.0
F F12 1 0.78441250 0.45859950 0.71879700 1.0
F F13 1 0.21558750 0.45859950 0.78120300 1.0
F F14 1 0.16014200 0.20565800 0.62552800 1.0
F F15 1 0.33985800 0.29434200 0.37447200 1.0
F F16 1 0.16014200 0.79434200 0.12552800 1.0
F F17 1 0.78441250 0.54140050 0.21879700 1.0
F F18 1 0.21558750 0.54140050 0.28120300 1.0
F F19 1 0.33985800 0.70565800 0.87447200 1.0
F F20 1 0.28441250 0.95859950 0.71879700 1.0
F F21 1 0.71558750 0.95859950 0.78120300 1.0
F F22 1 0.66014200 0.70565800 0.62552800 1.0
F F23 1 0.83985800 0.79434200 0.37447200 1.0
| [
[
3.9437628274130363,
0.5130188290553531,
-0.5183101218842733
],
[
-0.3247270445478103,
4.152570114499037,
2.8646966620177783
],
[
2.530317029877724,
1.7383004630005505,
2.749848961800517
],
[
1.0887187529875024,
2.927288480553839,
-0.4034624216670105
],... | [
[
4.727761187734322,
0,
-1.966619106146017
],
[
-1.1087254048690962,
4.66558894355439,
-2.0407861337204762
],
[
0,
0,
6.353791779999999
]
] | [
3,
3,
71,
71,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.078736 | 7.7635 | 0 | 15 | 15 | [
"F",
"Li",
"Lu"
] |
mp-1216522 | mp-1216522 | V3NiO6 | # generated using pymatgen
data_V3NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50396596
_cell_length_b 5.50396596
_cell_length_c 5.50396606
_cell_angle_alpha 54.85610116
_cell_angle_beta 54.85610116
_cell_angle_gamma 54.85610211
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3NiO6
_chemical_formula_sum 'V3 Ni1 O6'
_cell_volume 103.78074125
_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 0.64943400 0.64943400 0.64943400 1
V V1 1 0.85021200 0.85021200 0.85021200 1
V V2 1 0.34899100 0.34899100 0.34899100 1
Ni Ni3 1 0.14807800 0.14807800 0.14807800 1
O O4 1 0.93896100 0.56591100 0.25157100 1
O O5 1 0.25157100 0.93896100 0.56591100 1
O O6 1 0.56591100 0.25157100 0.93896100 1
O O7 1 0.73939600 0.05293700 0.45451100 1
O O8 1 0.45451100 0.73939600 0.05293700 1
O O9 1 0.05293700 0.45451100 0.73939600 1
| # generated using pymatgen
data_V3NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07063198
_cell_length_b 5.07063198
_cell_length_c 13.98244789
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3NiO6
_chemical_formula_sum 'V9 Ni3 O18'
_cell_volume 311.34222397
_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
V V0 1 0.33333333 0.66666667 0.31610067 1.0
V V1 1 0.66666667 0.33333333 0.18354533 1.0
V V2 1 0.33333333 0.66666667 0.01565767 1.0
V V3 1 0.00000000 0.00000000 0.64943400 1.0
V V4 1 0.33333333 0.66666667 0.51687867 1.0
V V5 1 0.00000000 0.00000000 0.34899100 1.0
V V6 1 0.66666667 0.33333333 0.98276733 1.0
V V7 1 0.00000000 0.00000000 0.85021200 1.0
V V8 1 0.66666667 0.33333333 0.68232433 1.0
Ni Ni9 1 0.00000000 0.00000000 0.14807800 1.0
Ni Ni10 1 0.66666667 0.33333333 0.48141133 1.0
Ni Ni11 1 0.33333333 0.66666667 0.81474467 1.0
O O12 1 0.68681333 0.00057667 0.25214767 1.0
O O13 1 0.99942333 0.68623667 0.25214767 1.0
O O14 1 0.31376333 0.31318667 0.25214767 1.0
O O15 1 0.65711467 0.62777033 0.08228133 1.0
O O16 1 0.37222967 0.02934433 0.08228133 1.0
O O17 1 0.97065567 0.34288533 0.08228133 1.0
O O18 1 0.35348000 0.33391000 0.58548100 1.0
O O19 1 0.66609000 0.01957000 0.58548100 1.0
O O20 1 0.98043000 0.64652000 0.58548100 1.0
O O21 1 0.32378133 0.96110367 0.41561467 1.0
O O22 1 0.03889633 0.36267767 0.41561467 1.0
O O23 1 0.63732233 0.67621867 0.41561467 1.0
O O24 1 0.02014667 0.66724333 0.91881433 1.0
O O25 1 0.33275667 0.35290333 0.91881433 1.0
O O26 1 0.64709667 0.97985333 0.91881433 1.0
O O27 1 0.99044800 0.29443700 0.74894800 1.0
O O28 1 0.70556300 0.69601100 0.74894800 1.0
O O29 1 0.30398900 0.00955200 0.74894800 1.0
| [
[
3.99069372769609,
2.7208310015792567,
3.3183197633258383
],
[
5.224450360794089,
3.5619988597989987,
6.444977290436701
],
[
2.144507670867842,
1.4621124426379684,
6.87571005283371
],
[
0.909921479026016,
0.6203789962518951,
3.7506509909528045
],
[
... | [
[
4.500642062021648,
0,
2.3357074975716987
],
[
1.64423752188694,
4.189541972824424,
2.3357074975716987
],
[
0,
0,
5.50396606
]
] | [
23,
23,
23,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.213714 | 0 | 0.047779 | 146 | 146 | [
"Ni",
"O",
"V"
] |
mp-12005 | mp-12005 | Tm2Al3Si2 | # generated using pymatgen
data_Tm2Al3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42659300
_cell_length_b 5.42659300
_cell_length_c 6.57891801
_cell_angle_alpha 80.01896640
_cell_angle_beta 80.01896640
_cell_angle_gamma 43.26411907
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Al3Si2
_chemical_formula_sum 'Tm2 Al3 Si2'
_cell_volume 130.45051270
_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 0.61933400 0.61933400 0.67707600 1
Tm Tm1 1 0.38066600 0.38066600 0.32292400 1
Al Al2 1 0.30511000 0.30511000 0.86686600 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
Al Al4 1 0.69489000 0.69489000 0.13313400 1
Si Si5 1 0.09389400 0.09389400 0.36077100 1
Si Si6 1 0.90610600 0.90610600 0.63922900 1
| # generated using pymatgen
data_Tm2Al3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08880000
_cell_length_b 4.00097000
_cell_length_c 6.57891801
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.74591931
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Al3Si2
_chemical_formula_sum 'Tm4 Al6 Si4'
_cell_volume 260.90102521
_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 0.61933400 0.00000000 0.32292400 1.0
Tm Tm1 1 0.88066600 0.50000000 0.67707600 1.0
Tm Tm2 1 0.11933400 0.50000000 0.32292400 1.0
Tm Tm3 1 0.38066600 0.00000000 0.67707600 1.0
Al Al4 1 0.80511000 0.50000000 0.13313400 1.0
Al Al5 1 0.00000000 0.00000000 0.00000000 1.0
Al Al6 1 0.69489000 0.00000000 0.86686600 1.0
Al Al7 1 0.30511000 0.00000000 0.13313400 1.0
Al Al8 1 0.50000000 0.50000000 0.00000000 1.0
Al Al9 1 0.19489000 0.50000000 0.86686600 1.0
Si Si10 1 0.59389400 0.50000000 0.63922900 1.0
Si Si11 1 0.90610600 0.00000000 0.36077100 1.0
Si Si12 1 0.09389400 0.00000000 0.63922900 1.0
Si Si13 1 0.40610600 0.50000000 0.36077100 1.0
| [
[
-3.585240047519419e-16,
3.773115548766343,
3.7383575304544387
],
[
2.000484999730342,
1.182824236723224,
1.9000115993141757
],
[
2.000484999730342,
1.9317262095881238,
5.336433197120071
],
[
0,
0,
0
],
[
1.9404778299344756e-16,
3.024213575901... | [
[
4.000969999460684,
0,
2.4498875516620574e-16
],
[
-2.0004849997303427,
4.9559397854895675,
-0.9405488802313858
],
[
0,
0,
6.57891801
]
] | [
69,
69,
13,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.507041 | 0 | 0 | 12 | 12 | [
"Tm",
"Al",
"Si"
] |
mp-1219709 | mp-1219709 | PtAu | # generated using pymatgen
data_PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99203352
_cell_length_b 4.99203352
_cell_length_c 4.99203421
_cell_angle_alpha 33.39919858
_cell_angle_beta 33.39919858
_cell_angle_gamma 33.39920084
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtAu
_chemical_formula_sum 'Pt1 Au1'
_cell_volume 33.56824531
_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
Pt Pt0 1 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86896001
_cell_length_b 2.86896001
_cell_length_c 14.12766131
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtAu
_chemical_formula_sum 'Pt3 Au3'
_cell_volume 100.70473597
_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
Pt Pt0 1 0.66666667 0.33333333 0.83333333 1.0
Pt Pt1 1 0.33333333 0.66666667 0.16666667 1.0
Pt Pt2 1 1.00000000 1.00000000 0.50000000 1.0
Au Au3 1 0.00000000 0.00000000 0.00000000 1.0
Au Au4 1 0.66666667 0.33333333 0.33333333 1.0
Au Au5 1 0.33333333 0.66666667 0.66666667 1.0
| [
[
1.9991380264259253,
1.2235189036061014,
3.320424360216511
],
[
0,
0,
0
]
] | [
[
2.7479600125485257,
0,
0.8244072552165108
],
[
1.2503160403033253,
2.4470378072122028,
0.8244072552165107
],
[
0,
0,
4.99203421
]
] | [
78,
79
] | [
1,
1,
1
] | 0.040778 | 0 | 0.040778 | 166 | 166 | [
"Au",
"Pt"
] |
mp-21890 | mp-21890 | NdCoSi | # generated using pymatgen
data_NdCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01508600
_cell_length_b 4.01508600
_cell_length_c 7.12134400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoSi
_chemical_formula_sum 'Nd2 Co2 Si2'
_cell_volume 114.80258549
_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 0.68737900 1
Nd Nd1 1 0.00000000 0.50000000 0.31262100 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.50000000 0.50000000 0.00000000 1
Si Si4 1 0.00000000 0.50000000 0.83358900 1
Si Si5 1 0.50000000 0.00000000 0.16641100 1
| # generated using pymatgen
data_NdCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01508600
_cell_length_b 4.01508600
_cell_length_c 7.12134400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoSi
_chemical_formula_sum 'Nd2 Co2 Si2'
_cell_volume 114.80258549
_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 0.68737900 1.0
Nd Nd1 1 0.00000000 0.50000000 0.31262100 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.00000000 0.50000000 0.83358900 1.0
Si Si5 1 0.50000000 0.00000000 0.16641100 1.0
| [
[
2.007543,
0,
4.8950623173759995
],
[
-1.2292655545503374e-16,
2.007543,
2.2262816826239997
],
[
0,
0,
0
],
[
2.007543,
2.007543,
2.458531109100675e-16
],
[
-1.2292655545503374e-16,
2.007543,
5.936274023616
],
[
2.007543,
0,
... | [
[
4.015086,
0,
2.458531109100675e-16
],
[
-2.458531109100675e-16,
4.015086,
2.458531109100675e-16
],
[
0,
0,
7.121344
]
] | [
60,
60,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.660359 | 0 | 0 | 129 | 129 | [
"Nd",
"Co",
"Si"
] |
mp-1103109 | mp-1103109 | LaAlPt | # generated using pymatgen
data_LaAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56764200
_cell_length_b 7.31145000
_cell_length_c 7.89180500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlPt
_chemical_formula_sum 'La4 Al4 Pt4'
_cell_volume 263.55539927
_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 0.25000000 0.03415700 0.68070600 1
La La1 1 0.25000000 0.53415700 0.81929400 1
La La2 1 0.75000000 0.96584300 0.31929400 1
La La3 1 0.75000000 0.46584300 0.18070600 1
Al Al4 1 0.25000000 0.14351000 0.06852300 1
Al Al5 1 0.25000000 0.64351000 0.43147700 1
Al Al6 1 0.75000000 0.85649000 0.93147700 1
Al Al7 1 0.75000000 0.35649000 0.56852300 1
Pt Pt8 1 0.25000000 0.28643600 0.38946700 1
Pt Pt9 1 0.25000000 0.78643600 0.11053300 1
Pt Pt10 1 0.75000000 0.71356400 0.61053300 1
Pt Pt11 1 0.75000000 0.21356400 0.88946700 1
| # generated using pymatgen
data_LaAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56764200
_cell_length_b 7.31145000
_cell_length_c 7.89180500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlPt
_chemical_formula_sum 'La4 Al4 Pt4'
_cell_volume 263.55539927
_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 0.25000000 0.03415700 0.31929400 1.0
La La1 1 0.25000000 0.53415700 0.18070600 1.0
La La2 1 0.75000000 0.96584300 0.68070600 1.0
La La3 1 0.75000000 0.46584300 0.81929400 1.0
Al Al4 1 0.25000000 0.14351000 0.93147700 1.0
Al Al5 1 0.25000000 0.64351000 0.56852300 1.0
Al Al6 1 0.75000000 0.85649000 0.06852300 1.0
Al Al7 1 0.75000000 0.35649000 0.43147700 1.0
Pt Pt8 1 0.25000000 0.28643600 0.61053300 1.0
Pt Pt9 1 0.25000000 0.78643600 0.88946700 1.0
Pt Pt10 1 0.75000000 0.71356400 0.38946700 1.0
Pt Pt11 1 0.75000000 0.21356400 0.11053300 1.0
| [
[
1.1419105,
0.24973719765,
5.37199901433
],
[
1.1419104999999998,
3.90546219765,
6.46570848567
],
[
3.4257315,
7.06171280235,
2.5198059856700006
],
[
3.4257315000000004,
3.40598780235,
1.4260965143300004
],
[
1.1419105,
1.0492661895,
0.540... | [
[
4.567642,
0,
2.7968740774755075e-16
],
[
-4.476971919812957e-16,
7.31145,
4.476971919812957e-16
],
[
0,
0,
7.891805
]
] | [
57,
57,
57,
57,
13,
13,
13,
13,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.055297 | 0 | 0 | 62 | 62 | [
"Al",
"La",
"Pt"
] |
mp-21145 | mp-21145 | SrFeO2 | # generated using pymatgen
data_SrFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35250016
_cell_length_b 5.35250785
_cell_length_c 5.35250016
_cell_angle_alpha 64.82485562
_cell_angle_beta 81.41799481
_cell_angle_gamma 115.17515335
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrFeO2
_chemical_formula_sum 'Sr2 Fe2 O4'
_cell_volume 114.93934030
_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 0.75000000 0.50000000 0.75000000 1
Sr Sr1 1 0.25000000 0.50000000 0.25000000 1
Fe Fe2 1 0.50000100 0.00000000 0.50000100 1
Fe Fe3 1 0.00000000 0.00000100 0.00000000 1
O O4 1 0.24999700 0.00000000 0.24999700 1
O O5 1 0.75000300 0.00000000 0.75000300 1
O O6 1 0.24999600 0.49999300 0.75000400 1
O O7 1 0.75000400 0.50000600 0.24999600 1
| # generated using pymatgen
data_SrFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05737175
_cell_length_b 4.05737175
_cell_length_c 3.49099400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrFeO2
_chemical_formula_sum 'Sr1 Fe1 O2'
_cell_volume 57.46967018
_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 0.50000000 0.50000000 0.50000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
-0.25357351530630123,
3.3247706688499603,
0.39936358374056136
],
[
3.1448641944083042,
1.1082568896166538,
0.3993621749610181
],
[
1.445642448260323,
2.216509346205748,
3.0756068081248706
],
[
4.844081096473237,
0.000004433027558466615,
-2.27689088631454... | [
[
4.844083049265607,
0,
-2.2768886094287533
],
[
-1.9527923701636043,
4.433027558466614,
-2.2768857918696677
],
[
0,
0,
5.35250016
]
] | [
38,
38,
26,
26,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.292305 | 1.2882 | 0.013639 | 123 | 123 | [
"Fe",
"O",
"Sr"
] |
mp-13369 | mp-13369 | Ba3CaIr2O9 | # generated using pymatgen
data_Ba3CaIr2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89772553
_cell_length_b 5.89772553
_cell_length_c 7.25207600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999475
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3CaIr2O9
_chemical_formula_sum 'Ba3 Ca1 Ir2 O9'
_cell_volume 218.45506395
_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 0.33333300 0.66666700 0.66572600 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Ba Ba2 1 0.66666700 0.33333300 0.33427400 1
Ca Ca3 1 0.00000000 0.00000000 0.50000000 1
Ir Ir4 1 0.33333300 0.66666700 0.15864700 1
Ir Ir5 1 0.66666700 0.33333300 0.84135300 1
O O6 1 0.82160100 0.17839900 0.68577400 1
O O7 1 0.82160100 0.64320200 0.68577400 1
O O8 1 0.35679800 0.17839900 0.68577400 1
O O9 1 0.64320200 0.82160100 0.31422600 1
O O10 1 0.17839900 0.35679800 0.31422600 1
O O11 1 0.17839900 0.82160100 0.31422600 1
O O12 1 0.50000000 0.00000000 0.00000000 1
O O13 1 0.00000000 0.50000000 0.00000000 1
O O14 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Ba3CaIr2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89772553
_cell_length_b 5.89772553
_cell_length_c 7.25207600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3CaIr2O9
_chemical_formula_sum 'Ba3 Ca1 Ir2 O9'
_cell_volume 218.45505226
_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 0.33333333 0.66666667 0.66572600 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba2 1 0.66666667 0.33333333 0.33427400 1.0
Ca Ca3 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir4 1 0.33333333 0.66666667 0.15864700 1.0
Ir Ir5 1 0.66666667 0.33333333 0.84135300 1.0
O O6 1 0.82160100 0.17839900 0.68577400 1.0
O O7 1 0.82160100 0.64320200 0.68577400 1.0
O O8 1 0.35679800 0.17839900 0.68577400 1.0
O O9 1 0.64320200 0.82160100 0.31422600 1.0
O O10 1 0.17839900 0.35679800 0.31422600 1.0
O O11 1 0.17839900 0.82160100 0.31422600 1.0
O O12 1 0.50000000 0.00000000 0.00000000 1.0
O O13 1 0.00000000 0.50000000 0.00000000 1.0
O O14 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.948862999003234,
1.7025266661420688,
2.4241804528240007
],
[
0,
0,
0
],
[
1.1880227913279598e-15,
3.4050533322841385,
4.827895547176001
],
[
0,
0,
3.626038
],
[
2.948862999003234,
1.7025266661420688,
6.101555898828001
],
[
1.188... | [
[
5.897725998006466,
0,
1.6706898024687692e-15
],
[
-2.9488629990032313,
5.107579998426207,
3.6113153462820634e-16
],
[
0,
0,
7.252076
]
] | [
56,
56,
56,
20,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.359973 | 0 | 0.019795 | 164 | 164 | [
"Ba",
"Ca",
"Ir",
"O"
] |
mp-1113562 | mp-1113562 | Rb2YCuCl6 | # generated using pymatgen
data_Rb2YCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37508979
_cell_length_b 7.37508979
_cell_length_c 7.37508979
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2YCuCl6
_chemical_formula_sum 'Rb2 Y1 Cu1 Cl6'
_cell_volume 283.65271051
_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
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75362900 0.24637100 0.24637100 1
Cl Cl5 1 0.24637100 0.24637100 0.75362900 1
Cl Cl6 1 0.24637100 0.75362900 0.75362900 1
Cl Cl7 1 0.24637100 0.75362900 0.24637100 1
Cl Cl8 1 0.75362900 0.24637100 0.75362900 1
Cl Cl9 1 0.75362900 0.75362900 0.24637100 1
| # generated using pymatgen
data_Rb2YCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.42995200
_cell_length_b 10.42995200
_cell_length_c 10.42995200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2YCuCl6
_chemical_formula_sum 'Rb8 Y4 Cu4 Cl24'
_cell_volume 1134.61084359
_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
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
Cu Cu12 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24637100 0.00000000 1.0
Cl Cl17 1 0.74637100 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75362900 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74637100 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25362900 1.0
Cl Cl21 1 0.75362900 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74637100 0.50000000 1.0
Cl Cl23 1 0.74637100 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25362900 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24637100 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75362900 1.0
Cl Cl27 1 0.75362900 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24637100 0.50000000 1.0
Cl Cl29 1 0.24637100 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75362900 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24637100 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75362900 1.0
Cl Cl33 1 0.25362900 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74637100 0.00000000 1.0
Cl Cl35 1 0.24637100 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25362900 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74637100 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25362900 1.0
Cl Cl39 1 0.25362900 0.50000000 0.00000000 1.0
| [
[
2.12900503777708,
1.5054338993924932,
3.6875448949999994
],
[
6.387015113331243,
4.516301698177485,
11.062634684999999
],
[
4.258010075554162,
3.010867798784989,
7.3750897900000005
],
[
0,
0,
0
],
[
3.1780552381014355,
4.538154576661066,
... | [
[
6.387015113331242,
0,
3.6875448949999994
],
[
2.1290050377770804,
6.021735597569981,
3.6875448950000007
],
[
0,
0,
7.37508979
]
] | [
37,
37,
39,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.134972 | 2.6382 | 0.042078 | 225 | 225 | [
"Cl",
"Cu",
"Rb",
"Y"
] |
mp-580589 | mp-580589 | Cs2NaErCl6 | # generated using pymatgen
data_Cs2NaErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68833385
_cell_length_b 7.68833385
_cell_length_c 7.68833385
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaErCl6
_chemical_formula_sum 'Cs2 Na1 Er1 Cl6'
_cell_volume 321.35251418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75892300 0.24107700 0.24107700 1
Cl Cl5 1 0.24107700 0.24107700 0.75892300 1
Cl Cl6 1 0.24107700 0.75892300 0.75892300 1
Cl Cl7 1 0.24107700 0.75892300 0.24107700 1
Cl Cl8 1 0.75892300 0.24107700 0.75892300 1
Cl Cl9 1 0.75892300 0.75892300 0.24107700 1
| # generated using pymatgen
data_Cs2NaErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.87294600
_cell_length_b 10.87294600
_cell_length_c 10.87294600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaErCl6
_chemical_formula_sum 'Cs8 Na4 Er4 Cl24'
_cell_volume 1285.41005769
_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
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Er Er12 1 0.00000000 0.00000000 0.00000000 1.0
Er Er13 1 0.00000000 0.50000000 0.50000000 1.0
Er Er14 1 0.50000000 0.00000000 0.50000000 1.0
Er Er15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24107700 0.00000000 1.0
Cl Cl17 1 0.74107700 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75892300 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74107700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25892300 1.0
Cl Cl21 1 0.75892300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74107700 0.50000000 1.0
Cl Cl23 1 0.74107700 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25892300 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24107700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75892300 1.0
Cl Cl27 1 0.75892300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24107700 0.50000000 1.0
Cl Cl29 1 0.24107700 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75892300 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24107700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75892300 1.0
Cl Cl33 1 0.25892300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74107700 0.00000000 1.0
Cl Cl35 1 0.24107700 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25892300 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74107700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25892300 1.0
Cl Cl39 1 0.25892300 0.50000000 0.00000000 1.0
| [
[
2.2194308089586063,
1.5693745753889752,
3.844166925000001
],
[
6.6582924268758195,
4.708123726166925,
11.532500775
],
[
4.438861617917213,
3.1387491507779495,
7.688333850000002
],
[
0,
0,
0
],
[
3.2895382512212343,
4.764137843511709,
5.69... | [
[
6.6582924268758195,
0,
3.8441669249999997
],
[
2.2194308089586063,
6.277498301555901,
3.844166925000001
],
[
0,
0,
7.68833385
]
] | [
55,
55,
11,
68,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.50448 | 5.3955 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Er",
"Na"
] |
mp-1188731 | mp-1188731 | ThCrSe3 | # generated using pymatgen
data_ThCrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51892700
_cell_length_b 7.75356900
_cell_length_c 9.37690900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCrSe3
_chemical_formula_sum 'Th4 Cr4 Se12'
_cell_volume 473.95539938
_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
Th Th0 1 0.44343000 0.87898300 0.25000000 1
Th Th1 1 0.05657000 0.37898300 0.25000000 1
Th Th2 1 0.55657000 0.12101700 0.75000000 1
Th Th3 1 0.94343000 0.62101700 0.75000000 1
Cr Cr4 1 0.50000000 0.50000000 0.00000000 1
Cr Cr5 1 0.00000000 0.00000000 0.50000000 1
Cr Cr6 1 0.50000000 0.50000000 0.50000000 1
Cr Cr7 1 0.00000000 0.00000000 0.00000000 1
Se Se8 1 0.64126500 0.54078500 0.25000000 1
Se Se9 1 0.85873500 0.04078500 0.25000000 1
Se Se10 1 0.35873500 0.45921500 0.75000000 1
Se Se11 1 0.14126500 0.95921500 0.75000000 1
Se Se12 1 0.66757900 0.82772400 0.55611900 1
Se Se13 1 0.83242100 0.32772400 0.94388100 1
Se Se14 1 0.33242100 0.17227600 0.05611900 1
Se Se15 1 0.16757900 0.67227600 0.44388100 1
Se Se16 1 0.33242100 0.17227600 0.44388100 1
Se Se17 1 0.16757900 0.67227600 0.05611900 1
Se Se18 1 0.66757900 0.82772400 0.94388100 1
Se Se19 1 0.83242100 0.32772400 0.55611900 1
| # generated using pymatgen
data_ThCrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51892700
_cell_length_b 7.75356900
_cell_length_c 9.37690900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCrSe3
_chemical_formula_sum 'Th4 Cr4 Se12'
_cell_volume 473.95539938
_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
Th Th0 1 0.44343000 0.87898300 0.25000000 1.0
Th Th1 1 0.05657000 0.37898300 0.25000000 1.0
Th Th2 1 0.55657000 0.12101700 0.75000000 1.0
Th Th3 1 0.94343000 0.62101700 0.75000000 1.0
Cr Cr4 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr6 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr7 1 0.00000000 0.00000000 0.00000000 1.0
Se Se8 1 0.64126500 0.54078500 0.25000000 1.0
Se Se9 1 0.85873500 0.04078500 0.25000000 1.0
Se Se10 1 0.35873500 0.45921500 0.75000000 1.0
Se Se11 1 0.14126500 0.95921500 0.75000000 1.0
Se Se12 1 0.66757900 0.82772400 0.55611900 1.0
Se Se13 1 0.83242100 0.32772400 0.94388100 1.0
Se Se14 1 0.33242100 0.17227600 0.05611900 1.0
Se Se15 1 0.16757900 0.67227600 0.44388100 1.0
Se Se16 1 0.33242100 0.17227600 0.44388100 1.0
Se Se17 1 0.16757900 0.67227600 0.05611900 1.0
Se Se18 1 0.66757900 0.82772400 0.94388100 1.0
Se Se19 1 0.83242100 0.32772400 0.55611900 1.0
| [
[
2.8906877996099993,
6.815255340326999,
2.3442272500000003
],
[
0.36877570038999985,
2.938470840327,
2.34422725
],
[
3.62823920039,
0.938313659673,
7.03268175
],
[
6.15015129961,
4.815098159673,
7.03268175
],
[
3.2594634999999994,
3.8767845,
... | [
[
6.518927,
0,
3.991691542212629e-16
],
[
-4.747691728909072e-16,
7.753569,
4.747691728909072e-16
],
[
0,
0,
9.376909
]
] | [
90,
90,
90,
90,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.470284 | 0.0624 | 0.02683 | 62 | 62 | [
"Cr",
"Se",
"Th"
] |
mp-1638898 | mp-1638898 | Li2FePHO5 | # generated using pymatgen
data_Li2FePHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43196326
_cell_length_b 5.52898179
_cell_length_c 7.60347552
_cell_angle_alpha 108.45345149
_cell_angle_beta 110.28523022
_cell_angle_gamma 93.82520600
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FePHO5
_chemical_formula_sum 'Li4 Fe2 P2 H2 O10'
_cell_volume 199.14459268
_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 0.51380900 0.13737400 0.84281300 1
Li Li1 1 0.76995100 0.39332500 0.69993500 1
Li Li2 1 0.22950400 0.60601800 0.29939700 1
Li Li3 1 0.48701600 0.86304000 0.15793600 1
Fe Fe4 1 0.00034300 0.00033800 0.50028100 1
Fe Fe5 1 0.00005000 0.99974100 0.99981100 1
P P6 1 0.67148400 0.37589700 0.24308100 1
P P7 1 0.32834800 0.62427600 0.75693700 1
H H8 1 0.31495900 0.09470800 0.36592600 1
H H9 1 0.68521200 0.90505100 0.63387500 1
O O10 1 0.82619300 0.05760200 0.72744000 1
O O11 1 0.73651700 0.24195300 0.40323900 1
O O12 1 0.35285900 0.33675800 0.66206300 1
O O13 1 0.39464300 0.22706500 0.07456300 1
O O14 1 0.88423700 0.35854600 0.14913900 1
O O15 1 0.11505800 0.64102700 0.85035300 1
O O16 1 0.60479200 0.77379900 0.92582800 1
O O17 1 0.64772600 0.66349400 0.33830900 1
O O18 1 0.26345000 0.75778100 0.59660700 1
O O19 1 0.17385100 0.94220300 0.27247200 1
| # generated using pymatgen
data_Li2FePHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43196326
_cell_length_b 5.52898179
_cell_length_c 7.60347552
_cell_angle_alpha 108.45345149
_cell_angle_beta 110.28523022
_cell_angle_gamma 93.82520600
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FePHO5
_chemical_formula_sum 'Li4 Fe2 P2 H2 O10'
_cell_volume 199.14459237
_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 0.51380900 0.13737400 0.84281300 1.0
Li Li1 1 0.76995100 0.39332500 0.69993500 1.0
Li Li2 1 0.23004900 0.60667500 0.30006500 1.0
Li Li3 1 0.48619100 0.86262600 0.15718700 1.0
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1.0
P P6 1 0.67148400 0.37589700 0.24308100 1.0
P P7 1 0.32851600 0.62410300 0.75691900 1.0
H H8 1 0.31495900 0.09470800 0.36592600 1.0
H H9 1 0.68504100 0.90529200 0.63407400 1.0
O O10 1 0.82619300 0.05760200 0.72744000 1.0
O O11 1 0.73651700 0.24195300 0.40323900 1.0
O O12 1 0.35285900 0.33675800 0.66206300 1.0
O O13 1 0.39464300 0.22706500 0.07456300 1.0
O O14 1 0.88423700 0.35854600 0.14913900 1.0
O O15 1 0.11576300 0.64145400 0.85086100 1.0
O O16 1 0.60535700 0.77293500 0.92543700 1.0
O O17 1 0.64714100 0.66324200 0.33793700 1.0
O O18 1 0.26348300 0.75804700 0.59676100 1.0
O O19 1 0.17380700 0.94239800 0.27256000 1.0
| [
[
2.475004664005781,
0.7061732751408272,
5.200268537300682
],
[
3.5138455771445662,
2.0218935420440975,
3.183582537232004
],
[
0.5390080336415954,
3.1152453583232185,
0.7836503493882161
],
[
1.5837152191814305,
4.436471118097599,
-1.2267159179619032
],
... | [
[
5.0950638650919045,
0,
-1.8832283633761906
],
[
-1.0401168012376811,
5.140516219523543,
-1.750111330958709
],
[
0,
0,
7.60347552
]
] | [
3,
3,
3,
3,
26,
26,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.263063 | 3.7896 | 0.046806 | 2 | 2 | [
"Fe",
"H",
"Li",
"O",
"P"
] |
mp-22690 | mp-22690 | TbCdF6 | # generated using pymatgen
data_TbCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38053900
_cell_length_b 5.38053900
_cell_length_c 7.88737000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCdF6
_chemical_formula_sum 'Tb2 Cd2 F12'
_cell_volume 228.34093843
_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 0.50000000 0.50000000 0.75000000 1
Tb Tb1 1 0.50000000 0.50000000 0.25000000 1
Cd Cd2 1 0.00000000 0.00000000 0.50000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.65340300 0.30329400 0.50000000 1
F F5 1 0.69670600 0.65340300 0.00000000 1
F F6 1 0.30329400 0.34659700 0.00000000 1
F F7 1 0.34659700 0.69670600 0.50000000 1
F F8 1 0.18770800 0.25236500 0.32602300 1
F F9 1 0.74763500 0.18770800 0.82602300 1
F F10 1 0.25236500 0.81229200 0.82602300 1
F F11 1 0.81229200 0.74763500 0.32602300 1
F F12 1 0.81229200 0.74763500 0.67397700 1
F F13 1 0.25236500 0.81229200 0.17397700 1
F F14 1 0.74763500 0.18770800 0.17397700 1
F F15 1 0.18770800 0.25236500 0.67397700 1
| # generated using pymatgen
data_TbCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38053900
_cell_length_b 5.38053900
_cell_length_c 7.88737000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCdF6
_chemical_formula_sum 'Tb2 Cd2 F12'
_cell_volume 228.34093843
_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 0.50000000 0.50000000 0.75000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.25000000 1.0
Cd Cd2 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1.0
F F4 1 0.65340300 0.30329400 0.50000000 1.0
F F5 1 0.69670600 0.65340300 0.00000000 1.0
F F6 1 0.30329400 0.34659700 0.00000000 1.0
F F7 1 0.34659700 0.69670600 0.50000000 1.0
F F8 1 0.18770800 0.25236500 0.32602300 1.0
F F9 1 0.74763500 0.18770800 0.82602300 1.0
F F10 1 0.25236500 0.81229200 0.82602300 1.0
F F11 1 0.81229200 0.74763500 0.32602300 1.0
F F12 1 0.81229200 0.74763500 0.67397700 1.0
F F13 1 0.25236500 0.81229200 0.17397700 1.0
F F14 1 0.74763500 0.18770800 0.17397700 1.0
F F15 1 0.18770800 0.25236500 0.67397700 1.0
| [
[
2.6902695,
2.6902695,
5.9155275000000005
],
[
2.6902695,
2.6902695,
1.9718425000000002
],
[
0,
0,
3.943685
],
[
0,
0,
0
],
[
3.5156603242169995,
1.6318851954659999,
3.9436850000000003
],
[
3.748653804534,
3.5156603242169995,
... | [
[
5.380539,
0,
3.29462993201875e-16
],
[
-3.29462993201875e-16,
5.380539,
3.29462993201875e-16
],
[
0,
0,
7.88737
]
] | [
65,
65,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.113596 | 0 | 0.050504 | 84 | 84 | [
"Cd",
"F",
"Tb"
] |
mp-1224978 | mp-1224978 | FeCo3S8 | # generated using pymatgen
data_FeCo3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48740813
_cell_length_b 5.48740813
_cell_length_c 5.48740803
_cell_angle_alpha 89.99602774
_cell_angle_beta 89.99602774
_cell_angle_gamma 89.99602788
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCo3S8
_chemical_formula_sum 'Fe1 Co3 S8'
_cell_volume 165.23489786
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.00000000 1
Co Co2 1 0.00000000 0.50000000 0.50000000 1
Co Co3 1 0.50000000 0.00000000 0.50000000 1
S S4 1 0.88832300 0.11226000 0.38161500 1
S S5 1 0.38161500 0.88832300 0.11226000 1
S S6 1 0.11226000 0.38161500 0.88832300 1
S S7 1 0.61077500 0.61077500 0.61077500 1
S S8 1 0.11167700 0.88774000 0.61838500 1
S S9 1 0.61838500 0.11167700 0.88774000 1
S S10 1 0.88774000 0.61838500 0.11167700 1
S S11 1 0.38922500 0.38922500 0.38922500 1
| # generated using pymatgen
data_FeCo3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76009796
_cell_length_b 7.76009796
_cell_length_c 9.50512853
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCo3S8
_chemical_formula_sum 'Fe3 Co9 S24'
_cell_volume 495.70469499
_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
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.66666667 0.33333333 0.33333333 1.0
Fe Fe2 1 0.33333333 0.66666667 0.66666667 1.0
Co Co3 1 0.16666667 0.33333333 0.33333333 1.0
Co Co4 1 0.66666667 0.83333333 0.33333333 1.0
Co Co5 1 0.16666667 0.83333333 0.33333333 1.0
Co Co6 1 0.83333333 0.66666667 0.66666667 1.0
Co Co7 1 0.33333333 0.16666667 0.66666667 1.0
Co Co8 1 0.83333333 0.16666667 0.66666667 1.0
Co Co9 1 0.50000000 0.00000000 0.00000000 1.0
Co Co10 1 0.00000000 0.50000000 0.00000000 1.0
Co Co11 1 0.50000000 0.50000000 0.00000000 1.0
S S12 1 0.42759033 0.07911767 0.46073267 1.0
S S13 1 0.92088233 0.34847267 0.46073267 1.0
S S14 1 0.65152733 0.57240967 0.46073267 1.0
S S15 1 0.00000000 0.00000000 0.61077500 1.0
S S16 1 0.57240967 0.92088233 0.53926733 1.0
S S17 1 0.07911767 0.65152733 0.53926733 1.0
S S18 1 0.34847267 0.42759033 0.53926733 1.0
S S19 1 0.00000000 0.00000000 0.38922500 1.0
S S20 1 0.09425700 0.41245100 0.79406600 1.0
S S21 1 0.58754900 0.68180600 0.79406600 1.0
S S22 1 0.31819400 0.90574300 0.79406600 1.0
S S23 1 0.66666667 0.33333333 0.94410833 1.0
S S24 1 0.23907633 0.25421567 0.87260067 1.0
S S25 1 0.74578433 0.98486067 0.87260067 1.0
S S26 1 0.01513933 0.76092367 0.87260067 1.0
S S27 1 0.66666667 0.33333333 0.72255833 1.0
S S28 1 0.76092367 0.74578433 0.12739933 1.0
S S29 1 0.25421567 0.01513933 0.12739933 1.0
S S30 1 0.98486067 0.23907633 0.12739933 1.0
S S31 1 0.33333333 0.66666667 0.27744167 1.0
S S32 1 0.90574300 0.58754900 0.20593400 1.0
S S33 1 0.41245100 0.31819400 0.20593400 1.0
S S34 1 0.68180600 0.09425700 0.20593400 1.0
S S35 1 0.33333333 0.66666667 0.05589167 1.0
| [
[
0,
0,
0
],
[
2.7438942568170206,
2.743704051813731,
5.487788466604341
],
[
2.7440844552278656,
5.487408103627462,
2.744274669906511
],
[
0.0001901984108449747,
2.743704051813731,
2.7438942333021705
],
[
4.871434163194853,
0.6128172747888042,
... | [
[
5.487408116812351,
0,
0.00038043660434062626
],
[
0.0003803968216899494,
5.487408103627462,
0.00038043660434062626
],
[
0,
0,
5.48740803
]
] | [
26,
27,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.723802 | 0 | 0.007676 | 148 | 148 | [
"Co",
"Fe",
"S"
] |
mp-1184417 | mp-1184417 | Gd3Al | # generated using pymatgen
data_Gd3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80433700
_cell_length_b 4.80433700
_cell_length_c 4.80433700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3Al
_chemical_formula_sum 'Gd3 Al1'
_cell_volume 110.89204438
_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
Gd Gd0 1 0.00000000 0.50000000 0.50000000 1
Gd Gd1 1 0.50000000 0.00000000 0.50000000 1
Gd Gd2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Gd3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80433700
_cell_length_b 4.80433700
_cell_length_c 4.80433700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3Al
_chemical_formula_sum 'Gd3 Al1'
_cell_volume 110.89204438
_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
Gd Gd0 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd1 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd2 1 0.50000000 0.50000000 0.00000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.4709039822687995e-16,
2.4021685,
2.4021685
],
[
2.4021685,
0,
2.4021685
],
[
2.4021685,
2.4021685,
2.941807964537599e-16
],
[
0,
0,
0
]
] | [
[
4.804337,
0,
2.941807964537599e-16
],
[
-2.941807964537599e-16,
4.804337,
2.941807964537599e-16
],
[
0,
0,
4.804337
]
] | [
64,
64,
64,
13
] | [
1,
1,
1
] | -0.210361 | 0 | 0 | 221 | 221 | [
"Al",
"Gd"
] |
mp-861896 | mp-861896 | LiHg2Pd | # generated using pymatgen
data_LiHg2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69628787
_cell_length_b 4.69628787
_cell_length_c 4.69628787
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHg2Pd
_chemical_formula_sum 'Li1 Hg2 Pd1'
_cell_volume 73.24013446
_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
Hg Hg1 1 0.25000000 0.25000000 0.25000000 1
Hg Hg2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LiHg2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64155400
_cell_length_b 6.64155400
_cell_length_c 6.64155400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHg2Pd
_chemical_formula_sum 'Li4 Hg8 Pd4'
_cell_volume 292.96053763
_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
Hg Hg4 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg5 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg6 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg7 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg8 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg9 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg10 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg11 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.7114030659364743,
1.9172514944536758,
4.696287870000001
],
[
4.067104598904711,
2.8758772416805147,
7.044431805
],
[
1.3557015329682367,
0.9586257472268379,
2.348143934999999
],
[
0,
0,
0
]
] | [
[
4.067104598904711,
0,
2.3481439350000004
],
[
1.3557015329682363,
3.8345029889073534,
2.3481439350000004
],
[
0,
0,
4.69628787
]
] | [
3,
80,
80,
46
] | [
1,
1,
1
] | -0.316886 | 0 | 0 | 225 | 225 | [
"Li",
"Hg",
"Pd"
] |
mp-1105335 | mp-1105335 | KYMnWO6 | # generated using pymatgen
data_KYMnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54978589
_cell_length_b 5.73043400
_cell_length_c 8.29749441
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.66213175
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYMnWO6
_chemical_formula_sum 'K2 Y2 Mn2 W2 O12'
_cell_volume 263.86495339
_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 0.24556300 0.74855600 0.00361400 1
K K1 1 0.75443700 0.24855600 0.99638600 1
Y Y2 1 0.25831000 0.83709200 0.50185100 1
Y Y3 1 0.74169000 0.33709200 0.49814900 1
Mn Mn4 1 0.74886500 0.78056300 0.25159800 1
Mn Mn5 1 0.25113500 0.28056300 0.74840200 1
W W6 1 0.76535200 0.76963400 0.74435100 1
W W7 1 0.23464800 0.26963400 0.25564900 1
O O8 1 0.56489200 0.04248800 0.67722700 1
O O9 1 0.43510800 0.54248800 0.32277300 1
O O10 1 0.52606900 0.07701400 0.32479200 1
O O11 1 0.47393100 0.57701400 0.67520800 1
O O12 1 0.94463600 0.44640900 0.24740600 1
O O13 1 0.05536400 0.94640900 0.75259400 1
O O14 1 0.92574500 0.47099400 0.75635600 1
O O15 1 0.07425500 0.97099400 0.24364400 1
O O16 1 0.85629300 0.73012800 0.50373100 1
O O17 1 0.14370700 0.23012800 0.49626900 1
O O18 1 0.71018300 0.78051100 0.96666800 1
O O19 1 0.28981700 0.28051100 0.03333200 1
| # generated using pymatgen
data_KYMnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54978589
_cell_length_b 5.73043400
_cell_length_c 8.29749441
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.66213175
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYMnWO6
_chemical_formula_sum 'K2 Y2 Mn2 W2 O12'
_cell_volume 263.86495355
_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 0.75443700 0.25144400 0.99638600 1.0
K K1 1 0.24556300 0.75144400 0.00361400 1.0
Y Y2 1 0.74169000 0.16290800 0.49814900 1.0
Y Y3 1 0.25831000 0.66290800 0.50185100 1.0
Mn Mn4 1 0.25113500 0.21943700 0.74840200 1.0
Mn Mn5 1 0.74886500 0.71943700 0.25159800 1.0
W W6 1 0.23464800 0.23036600 0.25564900 1.0
W W7 1 0.76535200 0.73036600 0.74435100 1.0
O O8 1 0.43510800 0.95751200 0.32277300 1.0
O O9 1 0.56489200 0.45751200 0.67722700 1.0
O O10 1 0.47393100 0.92298600 0.67520800 1.0
O O11 1 0.52606900 0.42298600 0.32479200 1.0
O O12 1 0.05536400 0.55359100 0.75259400 1.0
O O13 1 0.94463600 0.05359100 0.24740600 1.0
O O14 1 0.07425500 0.52900600 0.24364400 1.0
O O15 1 0.92574500 0.02900600 0.75635600 1.0
O O16 1 0.14370700 0.26987200 0.49626900 1.0
O O17 1 0.85629300 0.76987200 0.50373100 1.0
O O18 1 0.28981700 0.21948900 0.03333200 1.0
O O19 1 0.71018300 0.71948900 0.96666800 1.0
| [
[
1.3627310711442167,
4.289550753304,
0.014238206805755018
],
[
4.186684236309336,
1.424333753304,
8.219122200954555
],
[
1.4334694680683269,
4.7969004579279995,
4.147539413034377
],
[
4.115945839385225,
1.931683457928,
4.085820994725934
],
[
4.155... | [
[
5.549415307453553,
0,
-0.06413400223969103
],
[
-3.508878827912582e-16,
5.730434,
3.508878827912582e-16
],
[
0,
0,
8.29749441
]
] | [
19,
19,
39,
39,
25,
25,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.658059 | 2.8095 | 0.00888 | 4 | 4 | [
"K",
"Mn",
"O",
"W",
"Y"
] |
mp-9115 | mp-9115 | Ba2SrIrO6 | # generated using pymatgen
data_Ba2SrIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13303127
_cell_length_b 6.13303127
_cell_length_c 6.13303127
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrIrO6
_chemical_formula_sum 'Ba2 Sr1 Ir1 O6'
_cell_volume 163.12124936
_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
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.72477500 0.27522500 0.27522500 1
O O5 1 0.72477500 0.27522500 0.72477500 1
O O6 1 0.27522500 0.27522500 0.72477500 1
O O7 1 0.72477500 0.72477500 0.27522500 1
O O8 1 0.27522500 0.72477500 0.27522500 1
O O9 1 0.27522500 0.72477500 0.72477500 1
| # generated using pymatgen
data_Ba2SrIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67341600
_cell_length_b 8.67341600
_cell_length_c 8.67341600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrIrO6
_chemical_formula_sum 'Ba8 Sr4 Ir4 O24'
_cell_volume 652.48499755
_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
Sr Sr8 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr9 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr10 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr11 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.27522500 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.22477500 1.0
O O18 1 0.77522500 0.50000000 0.00000000 1.0
O O19 1 0.72477500 0.00000000 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.77522500 1.0
O O21 1 0.00000000 0.72477500 0.00000000 1.0
O O22 1 0.00000000 0.77522500 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.72477500 1.0
O O24 1 0.77522500 0.00000000 0.50000000 1.0
O O25 1 0.72477500 0.50000000 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.27522500 1.0
O O27 1 0.00000000 0.22477500 0.50000000 1.0
O O28 1 0.50000000 0.27522500 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.72477500 1.0
O O30 1 0.27522500 0.50000000 0.50000000 1.0
O O31 1 0.22477500 0.00000000 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.27522500 1.0
O O33 1 0.50000000 0.72477500 0.50000000 1.0
O O34 1 0.50000000 0.77522500 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.22477500 1.0
O O36 1 0.27522500 0.00000000 0.00000000 1.0
O O37 1 0.22477500 0.50000000 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.77522500 1.0
O O39 1 0.50000000 0.22477500 0.00000000 1.0
| [
[
1.7704536273414482,
1.2518997656694568,
3.0665156350000005
],
[
5.311360882024338,
3.7556992970083725,
9.199546904999998
],
[
0,
0,
0
],
[
3.540907254682892,
2.503799531338915,
6.133031269999999
],
[
2.744999826511546,
3.629382610652324,
... | [
[
5.3113608820243385,
0,
3.066515634999999
],
[
1.7704536273414453,
5.00759906267783,
3.066515634999999
],
[
0,
0,
6.13303127
]
] | [
56,
56,
38,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.456945 | 0 | 0 | 225 | 225 | [
"Ba",
"Ir",
"O",
"Sr"
] |
mp-1147679 | mp-1147679 | In(Cu3O4)2 | # generated using pymatgen
data_In(Cu3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53305006
_cell_length_b 6.53305006
_cell_length_c 6.53305006
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In(Cu3O4)2
_chemical_formula_sum 'In1 Cu6 O8'
_cell_volume 197.16642432
_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 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.50000000 0.00000000 1
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1
O O7 1 0.14257400 0.14257400 0.57227800 1
O O8 1 0.14257400 0.57227800 0.14257400 1
O O9 1 0.57227800 0.14257400 0.14257400 1
O O10 1 0.85742600 0.42772200 0.85742600 1
O O11 1 0.14257400 0.14257400 0.14257400 1
O O12 1 0.85742600 0.85742600 0.85742600 1
O O13 1 0.85742600 0.85742600 0.42772200 1
O O14 1 0.42772200 0.85742600 0.85742600 1
| # generated using pymatgen
data_In(Cu3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23912800
_cell_length_b 9.23912800
_cell_length_c 9.23912800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In(Cu3O4)2
_chemical_formula_sum 'In4 Cu24 O32'
_cell_volume 788.66569690
_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 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.00000000 0.50000000 0.50000000 1.0
In In2 1 0.50000000 0.00000000 0.50000000 1.0
In In3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.25000000 0.25000000 1.0
Cu Cu5 1 0.75000000 0.00000000 0.75000000 1.0
Cu Cu6 1 0.75000000 0.75000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.25000000 0.75000000 1.0
Cu Cu8 1 0.75000000 0.00000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.00000000 1.0
Cu Cu10 1 0.00000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.50000000 0.25000000 1.0
Cu Cu12 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu13 1 0.00000000 0.75000000 0.25000000 1.0
Cu Cu14 1 0.75000000 0.50000000 0.75000000 1.0
Cu Cu15 1 0.75000000 0.75000000 0.50000000 1.0
Cu Cu16 1 0.50000000 0.25000000 0.75000000 1.0
Cu Cu17 1 0.25000000 0.00000000 0.25000000 1.0
Cu Cu18 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu19 1 0.50000000 0.25000000 0.25000000 1.0
Cu Cu20 1 0.25000000 0.00000000 0.75000000 1.0
Cu Cu21 1 0.25000000 0.25000000 0.50000000 1.0
Cu Cu22 1 0.50000000 0.75000000 0.25000000 1.0
Cu Cu23 1 0.25000000 0.50000000 0.75000000 1.0
Cu Cu24 1 0.25000000 0.25000000 0.00000000 1.0
Cu Cu25 1 0.50000000 0.75000000 0.75000000 1.0
Cu Cu26 1 0.25000000 0.50000000 0.25000000 1.0
Cu Cu27 1 0.25000000 0.75000000 0.00000000 1.0
O O28 1 0.64257400 0.35742600 0.85742600 1.0
O O29 1 0.85742600 0.35742600 0.64257400 1.0
O O30 1 0.85742600 0.14257400 0.85742600 1.0
O O31 1 0.64257400 0.14257400 0.35742600 1.0
O O32 1 0.64257400 0.14257400 0.64257400 1.0
O O33 1 0.85742600 0.35742600 0.35742600 1.0
O O34 1 0.85742600 0.14257400 0.14257400 1.0
O O35 1 0.64257400 0.35742600 0.14257400 1.0
O O36 1 0.64257400 0.85742600 0.35742600 1.0
O O37 1 0.85742600 0.85742600 0.14257400 1.0
O O38 1 0.85742600 0.64257400 0.35742600 1.0
O O39 1 0.64257400 0.64257400 0.85742600 1.0
O O40 1 0.64257400 0.64257400 0.14257400 1.0
O O41 1 0.85742600 0.85742600 0.85742600 1.0
O O42 1 0.85742600 0.64257400 0.64257400 1.0
O O43 1 0.64257400 0.85742600 0.64257400 1.0
O O44 1 0.14257400 0.35742600 0.35742600 1.0
O O45 1 0.35742600 0.35742600 0.14257400 1.0
O O46 1 0.35742600 0.14257400 0.35742600 1.0
O O47 1 0.14257400 0.14257400 0.85742600 1.0
O O48 1 0.14257400 0.14257400 0.14257400 1.0
O O49 1 0.35742600 0.35742600 0.85742600 1.0
O O50 1 0.35742600 0.14257400 0.64257400 1.0
O O51 1 0.14257400 0.35742600 0.64257400 1.0
O O52 1 0.14257400 0.85742600 0.85742600 1.0
O O53 1 0.35742600 0.85742600 0.64257400 1.0
O O54 1 0.35742600 0.64257400 0.85742600 1.0
O O55 1 0.14257400 0.64257400 0.35742600 1.0
O O56 1 0.14257400 0.64257400 0.64257400 1.0
O O57 1 0.35742600 0.85742600 0.35742600 1.0
O O58 1 0.35742600 0.64257400 0.14257400 1.0
O O59 1 0.14257400 0.85742600 0.14257400 1.0
| [
[
0,
0,
0
],
[
3.771858210770301,
2.6671065185098373,
3.26652503
],
[
2.828893658077726,
2.4026261567414796e-16,
4.899787545
],
[
2.828893658077726,
2.4026261567414796e-16,
1.6332625150000004
],
[
1.6989132480880735e-16,
4.805252313482959e-16,
... | [
[
5.657787316155452,
0,
3.2665250299999995
],
[
1.8859291053851504,
5.3342130370196745,
3.2665250300000004
],
[
0,
0,
6.53305006
]
] | [
49,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.128773 | 0 | 0 | 225 | 225 | [
"Cu",
"In",
"O"
] |
mp-1105084 | mp-1105084 | Rb2UH4(ClO)4 | # generated using pymatgen
data_Rb2UH4(ClO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24457090
_cell_length_b 7.16282520
_cell_length_c 7.54344241
_cell_angle_alpha 91.89817987
_cell_angle_beta 99.81082799
_cell_angle_gamma 119.86559829
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2UH4(ClO)4
_chemical_formula_sum 'Rb2 U1 H4 Cl4 O4'
_cell_volume 331.28876845
_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 0.07236000 0.24597000 0.25265700 1
Rb Rb1 1 0.92764000 0.75403000 0.74734300 1
U U2 1 0.50000000 0.00000000 0.50000000 1
H H3 1 0.63199200 0.77188200 0.06615500 1
H H4 1 0.36800800 0.22811800 0.93384500 1
H H5 1 0.77378400 0.68237500 0.15657600 1
H H6 1 0.22621600 0.31762500 0.84342400 1
Cl Cl7 1 0.69121300 0.22825500 0.83149500 1
Cl Cl8 1 0.30878700 0.77174500 0.16850500 1
Cl Cl9 1 0.33495600 0.62336600 0.63851300 1
Cl Cl10 1 0.66504400 0.37663400 0.36148700 1
O O11 1 0.77515200 0.78554300 0.07470100 1
O O12 1 0.22484800 0.21445700 0.92529900 1
O O13 1 0.25661200 0.00897900 0.51436900 1
O O14 1 0.74338800 0.99102100 0.48563100 1
| # generated using pymatgen
data_Rb2UH4(ClO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16282520
_cell_length_b 7.21867395
_cell_length_c 7.54344241
_cell_angle_alpha 101.76360248
_cell_angle_beta 88.10182013
_cell_angle_gamma 119.50567052
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2UH4(ClO)4
_chemical_formula_sum 'Rb2 U1 H4 Cl4 O4'
_cell_volume 331.28876854
_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 0.82639000 0.07236000 0.25265700 1.0
Rb Rb1 1 0.17361000 0.92764000 0.74734300 1.0
U U2 1 0.50000000 0.50000000 0.50000000 1.0
H H3 1 0.86011000 0.63199200 0.06615500 1.0
H H4 1 0.13989000 0.36800800 0.93384500 1.0
H H5 1 0.09140900 0.77378400 0.15657600 1.0
H H6 1 0.90859100 0.22621600 0.84342400 1.0
Cl Cl7 1 0.46295800 0.69121300 0.83149500 1.0
Cl Cl8 1 0.53704200 0.30878700 0.16850500 1.0
Cl Cl9 1 0.71159000 0.33495600 0.63851300 1.0
Cl Cl10 1 0.28841000 0.66504400 0.36148700 1.0
O O11 1 0.98960900 0.77515200 0.07470100 1.0
O O12 1 0.01039100 0.22484800 0.92529900 1.0
O O13 1 0.24763300 0.25661200 0.51436900 1.0
O O14 1 0.75236700 0.74338800 0.48563100 1.0
| [
[
1.4967267452817237,
0.44390467124446725,
5.7852214262998185
],
[
9.170612302710774,
5.690764638380564,
3.4671795344307337
],
[
5.333669523996248,
3.0673346548125147,
4.626200480365276
],
[
3.218766523463793,
3.877061926328542,
8.007699303687566
],
[
... | [
[
7.158894733520856,
0,
0.23725732891186457
],
[
3.5084443144716406,
6.13466930962503,
1.4717012218186878
],
[
0,
0,
7.54344241
]
] | [
37,
37,
92,
1,
1,
1,
1,
17,
17,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.104232 | 2.3114 | 0 | 2 | 2 | [
"Cl",
"H",
"O",
"Rb",
"U"
] |
mp-1028947 | mp-1028947 | MoW3(SeS)4 | # generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25322346
_cell_length_b 3.25322346
_cell_length_c 40.14898800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998894
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3(SeS)4
_chemical_formula_sum 'Mo1 W3 Se4 S4'
_cell_volume 367.98750532
_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
Mo Mo0 1 0.00000000 0.00000000 0.09347600 1
W W1 1 0.00000000 0.00000000 0.46959100 1
W W2 1 0.33333300 0.66666700 0.28188000 1
W W3 1 0.33333300 0.66666700 0.65795000 1
Se Se4 1 0.00000000 0.00000000 0.32443600 1
Se Se5 1 0.33333300 0.66666700 0.05121100 1
Se Se6 1 0.33333300 0.66666700 0.13574400 1
Se Se7 1 0.00000000 0.00000000 0.23935100 1
S S8 1 0.00000000 0.00000000 0.69662900 1
S S9 1 0.33333300 0.66666700 0.43095500 1
S S10 1 0.33333300 0.66666700 0.50822200 1
S S11 1 0.00000000 0.00000000 0.61930200 1
| # generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25322346
_cell_length_b 3.25322346
_cell_length_c 40.14898800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3(SeS)4
_chemical_formula_sum 'Mo1 W3 Se4 S4'
_cell_volume 367.98746521
_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
Mo Mo0 1 0.00000000 0.00000000 0.09347600 1.0
W W1 1 0.00000000 0.00000000 0.46959100 1.0
W W2 1 0.33333333 0.66666667 0.28188000 1.0
W W3 1 0.33333333 0.66666667 0.65795000 1.0
Se Se4 1 0.00000000 0.00000000 0.32443600 1.0
Se Se5 1 0.33333333 0.66666667 0.05121100 1.0
Se Se6 1 0.33333333 0.66666667 0.13574400 1.0
Se Se7 1 0.00000000 0.00000000 0.23935100 1.0
S S8 1 0.00000000 0.00000000 0.69662900 1.0
S S9 1 0.33333333 0.66666667 0.43095500 1.0
S S10 1 0.33333333 0.66666667 0.50822200 1.0
S S11 1 0.00000000 0.00000000 0.61930200 1.0
| [
[
0,
0,
36.396021197712
],
[
0,
0,
21.295384576091998
],
[
1.6266120019236707,
0.9391246678507621,
28.831791262560003
],
[
1.6266120019236707,
0.9391246678507621,
13.7329613454
],
[
0,
0,
27.123210929232005
],
[
1.6266120019236707,
... | [
[
3.253224003847341,
0,
9.215633568279606e-16
],
[
-1.6266120019236707,
2.817374003552287,
1.9920248486000387e-16
],
[
0,
0,
40.148988
]
] | [
42,
74,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.028841 | 1.7467 | 0.075239 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-20626 | mp-20626 | DyTiGe | # generated using pymatgen
data_DyTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05195200
_cell_length_b 4.05195200
_cell_length_c 7.66984600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTiGe
_chemical_formula_sum 'Dy2 Ti2 Ge2'
_cell_volume 125.92594771
_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 0.00000000 0.50000000 0.34353500 1
Dy Dy1 1 0.50000000 0.00000000 0.65646500 1
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
Ge Ge4 1 0.50000000 0.00000000 0.24443300 1
Ge Ge5 1 0.00000000 0.50000000 0.75556700 1
| # generated using pymatgen
data_DyTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05195200
_cell_length_b 4.05195200
_cell_length_c 7.66984600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTiGe
_chemical_formula_sum 'Dy2 Ti2 Ge2'
_cell_volume 125.92594771
_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 0.00000000 0.50000000 0.34353500 1.0
Dy Dy1 1 0.50000000 0.00000000 0.65646500 1.0
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge4 1 0.50000000 0.00000000 0.24443300 1.0
Ge Ge5 1 0.00000000 0.50000000 0.75556700 1.0
| [
[
-1.240552511774679e-16,
2.025976,
2.63486054561
],
[
2.025976,
0,
5.03498545439
],
[
2.025976,
2.025976,
2.481105023549358e-16
],
[
0,
0,
0
],
[
2.025976,
0,
1.874763467318
],
[
-1.240552511774679e-16,
2.025976,
5.79508253... | [
[
4.051952,
0,
2.481105023549358e-16
],
[
-2.481105023549358e-16,
4.051952,
2.481105023549358e-16
],
[
0,
0,
7.669846
]
] | [
66,
66,
22,
22,
32,
32
] | [
1,
1,
1
] | -0.689326 | 0 | 0 | 129 | 129 | [
"Dy",
"Ge",
"Ti"
] |
mp-565970 | mp-565970 | BaWO4 | # generated using pymatgen
data_BaWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55299224
_cell_length_b 7.55299224
_cell_length_c 5.70820560
_cell_angle_alpha 67.77895547
_cell_angle_beta 67.77895547
_cell_angle_gamma 114.88299405
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaWO4
_chemical_formula_sum 'Ba2 W2 O8'
_cell_volume 210.17210152
_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 0.87370200 0.12629800 0.75000000 1
Ba Ba1 1 0.12629800 0.87370200 0.25000000 1
W W2 1 0.37895700 0.62104300 0.75000000 1
W W3 1 0.62104300 0.37895700 0.25000000 1
O O4 1 0.56758400 0.16453400 0.60982900 1
O O5 1 0.83546600 0.43241600 0.89017100 1
O O6 1 0.43241600 0.83546600 0.39017100 1
O O7 1 0.16453400 0.56758400 0.10982900 1
O O8 1 0.23104600 0.31722300 0.83540500 1
O O9 1 0.68277700 0.76895400 0.66459500 1
O O10 1 0.76895400 0.68277700 0.16459500 1
O O11 1 0.31722300 0.23104600 0.33540500 1
| # generated using pymatgen
data_BaWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12944400
_cell_length_b 12.73196400
_cell_length_c 5.70820560
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.64634138
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaWO4
_chemical_formula_sum 'Ba4 W4 O16'
_cell_volume 420.34420285
_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 0.00000000 0.12629800 0.75000000 1.0
Ba Ba1 1 0.50000000 0.37370200 0.25000000 1.0
Ba Ba2 1 0.50000000 0.62629800 0.75000000 1.0
Ba Ba3 1 0.00000000 0.87370200 0.25000000 1.0
W W4 1 0.50000000 0.12104300 0.75000000 1.0
W W5 1 0.00000000 0.37895700 0.25000000 1.0
W W6 1 0.00000000 0.62104300 0.75000000 1.0
W W7 1 0.50000000 0.87895700 0.25000000 1.0
O O8 1 0.13394100 0.29847500 0.60982900 1.0
O O9 1 0.86605900 0.29847500 0.89017100 1.0
O O10 1 0.36605900 0.20152500 0.39017100 1.0
O O11 1 0.63394100 0.20152500 0.10982900 1.0
O O12 1 0.72586550 0.04308850 0.83540500 1.0
O O13 1 0.27413450 0.04308850 0.66459500 1.0
O O14 1 0.77413450 0.45691150 0.16459500 1.0
O O15 1 0.22586550 0.45691150 0.33540500 1.0
O O16 1 0.63394100 0.79847500 0.60982900 1.0
O O17 1 0.36605900 0.79847500 0.89017100 1.0
O O18 1 0.86605900 0.70152500 0.39017100 1.0
O O19 1 0.13394100 0.70152500 0.10982900 1.0
O O20 1 0.22586550 0.54308850 0.83540500 1.0
O O21 1 0.77413450 0.54308850 0.66459500 1.0
O O22 1 0.27413450 0.95691150 0.16459500 1.0
O O23 1 0.72586550 0.95691150 0.33540500 1.0
| [
[
2.503538034417308,
4.600813140226378,
2.3655651116559584
],
[
1.8742797613330517,
0.6650705824003055,
0.8166796356371367
],
[
0.3376345690587967,
1.9955434978754396,
4.606476438204974
],
[
4.040183226691565,
3.270340224751243,
-1.4242316909118784
],
... | [
[
5.285480517461492,
0,
-2.1557613206026223
],
[
-0.9076627217111307,
5.265883722626683,
-2.213252215641385
],
[
0,
0,
7.551258283537102
]
] | [
56,
56,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.726257 | 4.7696 | 0.00273 | 15 | 15 | [
"Ba",
"O",
"W"
] |
mp-10697 | mp-10697 | Sr(GeRh)2 | # generated using pymatgen
data_Sr(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23684018
_cell_length_b 6.23684018
_cell_length_c 6.23684018
_cell_angle_alpha 140.33377960
_cell_angle_beta 140.33377960
_cell_angle_gamma 57.34685099
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(GeRh)2
_chemical_formula_sum 'Sr1 Ge2 Rh2'
_cell_volume 98.00688652
_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 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.63237800 0.63237800 0.00000000 1
Ge Ge2 1 0.36762200 0.36762200 0.00000000 1
Rh Rh3 1 0.25000000 0.75000000 0.50000000 1
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_Sr(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23209000
_cell_length_b 4.23209000
_cell_length_c 10.94401801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(GeRh)2
_chemical_formula_sum 'Sr2 Ge4 Rh4'
_cell_volume 196.01377339
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.50000000 0.50000000 0.86762200 1.0
Ge Ge3 1 0.00000000 0.00000000 0.63237800 1.0
Ge Ge4 1 0.00000000 0.00000000 0.36762200 1.0
Ge Ge5 1 0.50000000 0.50000000 0.13237800 1.0
Rh Rh6 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh7 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh8 1 0.50000000 0.00000000 0.25000000 1.0
Rh Rh9 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.1900391016490985,
2.4961442598247974,
-0.1647845794904381
],
[
1.2731413088792538,
1.4510902420471803,
3.5298843792328736
],
[
0.606853809442971,
2.960425876403983,
1.6825498999324597
],
[
2.856326601085381,
0.9868086254679943,... | [
[
3.981062996906586,
0,
-1.4358701902512643
],
[
-0.5178825863782339,
3.9472345018719777,
-1.4358701900062998
],
[
0,
0,
6.23684018
]
] | [
38,
32,
32,
45,
45
] | [
1,
1,
1
] | -0.783828 | 0 | 0 | 139 | 139 | [
"Sr",
"Ge",
"Rh"
] |
mp-1106254 | mp-1106254 | La(LuS2)3 | # generated using pymatgen
data_La(LuS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96142900
_cell_length_b 11.01389800
_cell_length_c 11.22231720
_cell_angle_alpha 71.00440124
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(LuS2)3
_chemical_formula_sum 'La2 Lu6 S12'
_cell_volume 462.97444274
_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 0.75000000 0.55092700 0.80394100 1
La La1 1 0.25000000 0.44907300 0.19605900 1
Lu Lu2 1 0.75000000 0.17872200 0.99999400 1
Lu Lu3 1 0.25000000 0.82127800 0.00000600 1
Lu Lu4 1 0.75000000 0.94447100 0.66597200 1
Lu Lu5 1 0.25000000 0.05552900 0.33402800 1
Lu Lu6 1 0.75000000 0.66084100 0.41214700 1
Lu Lu7 1 0.25000000 0.33915900 0.58785300 1
S S8 1 0.75000000 0.97768100 0.88840000 1
S S9 1 0.25000000 0.02231900 0.11160000 1
S S10 1 0.75000000 0.30156500 0.74839000 1
S S11 1 0.25000000 0.69843500 0.25161000 1
S S12 1 0.75000000 0.89282800 0.44268200 1
S S13 1 0.25000000 0.10717200 0.55731800 1
S S14 1 0.75000000 0.41888600 0.40900700 1
S S15 1 0.25000000 0.58111400 0.59099300 1
S S16 1 0.75000000 0.22911100 0.23068200 1
S S17 1 0.25000000 0.77088900 0.76931800 1
S S18 1 0.75000000 0.62248900 0.03627600 1
S S19 1 0.25000000 0.37751100 0.96372400 1
| # generated using pymatgen
data_La(LuS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01389800
_cell_length_b 3.96142900
_cell_length_c 11.22231720
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.99559876
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(LuS2)3
_chemical_formula_sum 'La2 Lu6 S12'
_cell_volume 462.97444275
_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 0.44907300 0.25000000 0.80394100 1.0
La La1 1 0.55092700 0.75000000 0.19605900 1.0
Lu Lu2 1 0.82127800 0.25000000 0.99999400 1.0
Lu Lu3 1 0.17872200 0.75000000 0.00000600 1.0
Lu Lu4 1 0.05552900 0.25000000 0.66597200 1.0
Lu Lu5 1 0.94447100 0.75000000 0.33402800 1.0
Lu Lu6 1 0.33915900 0.25000000 0.41214700 1.0
Lu Lu7 1 0.66084100 0.75000000 0.58785300 1.0
S S8 1 0.02231900 0.25000000 0.88840000 1.0
S S9 1 0.97768100 0.75000000 0.11160000 1.0
S S10 1 0.69843500 0.25000000 0.74839000 1.0
S S11 1 0.30156500 0.75000000 0.25161000 1.0
S S12 1 0.10717200 0.25000000 0.44268200 1.0
S S13 1 0.89282800 0.75000000 0.55731800 1.0
S S14 1 0.58111400 0.25000000 0.40900700 1.0
S S15 1 0.41888600 0.75000000 0.59099300 1.0
S S16 1 0.77088900 0.25000000 0.23068200 1.0
S S17 1 0.22911100 0.75000000 0.76931800 1.0
S S18 1 0.37751100 0.25000000 0.03627600 1.0
S S19 1 0.62248900 0.75000000 0.96372400 1.0
| [
[
0.9903572499999996,
4.676700363742704,
7.412165665907275
],
[
2.9710717499999997,
5.737420199601571,
0.22517705070600305
],
[
0.9903572499999994,
8.552888108022259,
8.27798919232992
],
[
2.97107175,
1.861232455322016,
-0.6406464757166422
],
[
0.9... | [
[
3.961429,
0,
2.42567567244975e-16
],
[
-6.376809706917099e-16,
10.414120563344275,
-3.5849744833867234
],
[
0,
0,
11.2223172
]
] | [
57,
57,
71,
71,
71,
71,
71,
71,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.409795 | 1.0627 | 0 | 11 | 11 | [
"La",
"Lu",
"S"
] |
mp-1223749 | mp-1223749 | InNi2Sn | # generated using pymatgen
data_InNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43193800
_cell_length_b 5.22245500
_cell_length_c 9.13592200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InNi2Sn
_chemical_formula_sum 'In3 Ni6 Sn3'
_cell_volume 211.45636671
_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
In In0 1 0.50000000 0.50000000 0.33290600 1
In In1 1 0.50000000 0.00000000 0.83509200 1
In In2 1 0.50000000 0.00000000 0.16606500 1
Ni Ni3 1 0.00000000 0.50000000 0.50088400 1
Ni Ni4 1 0.00000000 0.00000000 0.00024900 1
Ni Ni5 1 0.00000000 0.74980500 0.25034200 1
Ni Ni6 1 0.00000000 0.25161100 0.74910900 1
Ni Ni7 1 0.00000000 0.25019500 0.25034200 1
Ni Ni8 1 0.00000000 0.74838900 0.74910900 1
Sn Sn9 1 0.50000000 0.50000000 0.66637000 1
Sn Sn10 1 0.00000000 0.50000000 0.00170500 1
Sn Sn11 1 0.00000000 0.00000000 0.49787500 1
| # generated using pymatgen
data_InNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43193800
_cell_length_b 5.22245500
_cell_length_c 9.13592200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InNi2Sn
_chemical_formula_sum 'In3 Ni6 Sn3'
_cell_volume 211.45636671
_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
In In0 1 0.50000000 0.50000000 0.33290600 1.0
In In1 1 0.50000000 0.00000000 0.83509200 1.0
In In2 1 0.50000000 0.00000000 0.16606500 1.0
Ni Ni3 1 0.00000000 0.50000000 0.50088400 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00024900 1.0
Ni Ni5 1 0.00000000 0.74980500 0.25034200 1.0
Ni Ni6 1 0.00000000 0.25161100 0.74910900 1.0
Ni Ni7 1 0.00000000 0.25019500 0.25034200 1.0
Ni Ni8 1 0.00000000 0.74838900 0.74910900 1.0
Sn Sn9 1 0.50000000 0.50000000 0.66637000 1.0
Sn Sn10 1 0.00000000 0.50000000 0.00170500 1.0
Sn Sn11 1 0.00000000 0.00000000 0.49787500 1.0
| [
[
2.215969,
2.6112275,
3.0414032493320002
],
[
2.215969,
0,
7.6293353748240005
],
[
2.215969,
0,
1.5171568869300003
],
[
-1.5989156998602726e-16,
2.6112275,
4.576037155048001
],
[
0,
0,
0.002274844578
],
[
-2.3977499726674634e-16,
... | [
[
4.431938,
0,
2.7137793428597607e-16
],
[
-3.197831399720545e-16,
5.222455,
3.197831399720545e-16
],
[
0,
0,
9.135922
]
] | [
49,
49,
49,
28,
28,
28,
28,
28,
28,
50,
50,
50
] | [
1,
1,
1
] | -0.211289 | 0 | 0.006962 | 25 | 25 | [
"In",
"Ni",
"Sn"
] |
mp-998553 | mp-998553 | KAgBr3 | # generated using pymatgen
data_KAgBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58235546
_cell_length_b 7.58235546
_cell_length_c 7.58235549
_cell_angle_alpha 60.78151946
_cell_angle_beta 60.78151946
_cell_angle_gamma 60.78151746
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgBr3
_chemical_formula_sum 'K2 Ag2 Br6'
_cell_volume 313.68019283
_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 0.26815300 0.26815300 0.26815300 1
K K1 1 0.76815300 0.76815300 0.76815300 1
Ag Ag2 1 0.00303100 0.00303100 0.00303100 1
Ag Ag3 1 0.50303100 0.50303100 0.50303100 1
Br Br4 1 0.80949100 0.25162800 0.69619700 1
Br Br5 1 0.69619700 0.80949100 0.25162800 1
Br Br6 1 0.25162800 0.69619700 0.80949100 1
Br Br7 1 0.30949100 0.19619700 0.75162800 1
Br Br8 1 0.19619700 0.75162800 0.30949100 1
Br Br9 1 0.75162800 0.30949100 0.19619700 1
| # generated using pymatgen
data_KAgBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67174613
_cell_length_b 7.67174613
_cell_length_c 18.46244736
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgBr3
_chemical_formula_sum 'K6 Ag6 Br18'
_cell_volume 941.04057031
_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
K K0 1 0.33333333 0.66666667 0.93481967 1.0
K K1 1 0.33333333 0.66666667 0.43481967 1.0
K K2 1 0.00000000 0.00000000 0.26815300 1.0
K K3 1 0.00000000 0.00000000 0.76815300 1.0
K K4 1 0.66666667 0.33333333 0.60148633 1.0
K K5 1 0.66666667 0.33333333 0.10148633 1.0
Ag Ag6 1 0.33333333 0.66666667 0.66969767 1.0
Ag Ag7 1 0.33333333 0.66666667 0.16969767 1.0
Ag Ag8 1 0.00000000 0.00000000 0.00303100 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50303100 1.0
Ag Ag10 1 0.66666667 0.33333333 0.33636433 1.0
Ag Ag11 1 0.66666667 0.33333333 0.83636433 1.0
Br Br12 1 0.55705233 0.55624167 0.25243867 1.0
Br Br13 1 0.44375833 0.00081067 0.25243867 1.0
Br Br14 1 0.99918933 0.44294767 0.25243867 1.0
Br Br15 1 0.22371900 0.33414400 0.08577200 1.0
Br Br16 1 0.11042500 0.77628100 0.08577200 1.0
Br Br17 1 0.66585600 0.88957500 0.08577200 1.0
Br Br18 1 0.22371900 0.88957500 0.58577200 1.0
Br Br19 1 0.11042500 0.33414400 0.58577200 1.0
Br Br20 1 0.66585600 0.77628100 0.58577200 1.0
Br Br21 1 0.89038567 0.66747733 0.41910533 1.0
Br Br22 1 0.77709167 0.10961433 0.41910533 1.0
Br Br23 1 0.33252267 0.22290833 0.41910533 1.0
Br Br24 1 0.89038567 0.22290833 0.91910533 1.0
Br Br25 1 0.77709167 0.66747733 0.91910533 1.0
Br Br26 1 0.33252267 0.10961433 0.91910533 1.0
Br Br27 1 0.55705233 0.00081067 0.75243867 1.0
Br Br28 1 0.44375833 0.44294767 0.75243867 1.0
Br Br29 1 0.99918933 0.55624167 0.75243867 1.0
| [
[
6.431710250743292,
4.575114337455625,
10.966636214809263
],
[
2.0375470918157483,
1.4493829089906412,
3.4741984410606084
],
[
8.761688900785668,
6.232514673010611,
14.939456389712841
],
[
4.367525741858125,
3.106783244545628,
7.447018615964188
],
[
... | [
[
6.6176119953786445,
0,
3.701260028748653
],
[
2.1707143224764422,
6.251462856929965,
3.701260028748653
],
[
0,
0,
7.58235549
]
] | [
19,
19,
47,
47,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.185151 | 0 | 0 | 161 | 161 | [
"Ag",
"Br",
"K"
] |
mp-999198 | mp-999198 | BMo | # generated using pymatgen
data_BMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55342510
_cell_length_b 4.55342510
_cell_length_c 3.09570800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.32889890
_symmetry_Int_Tables_number 1
_chemical_formula_structural BMo
_chemical_formula_sum 'B2 Mo2'
_cell_volume 41.83066045
_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
B B0 1 0.55946600 0.44053400 0.75000000 1
B B1 1 0.44053400 0.55946600 0.25000000 1
Mo Mo2 1 0.85568700 0.14431300 0.75000000 1
Mo Mo3 1 0.14431300 0.85568700 0.25000000 1
| # generated using pymatgen
data_BMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16479000
_cell_length_b 8.53925201
_cell_length_c 3.09570800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BMo
_chemical_formula_sum 'B4 Mo4'
_cell_volume 83.66132101
_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
B B0 1 0.00000000 0.44053400 0.25000000 1.0
B B1 1 0.50000000 0.05946600 0.75000000 1.0
B B2 1 0.50000000 0.94053400 0.25000000 1.0
B B3 1 0.00000000 0.55946600 0.75000000 1.0
Mo Mo4 1 0.00000000 0.14431300 0.25000000 1.0
Mo Mo5 1 0.50000000 0.35568700 0.75000000 1.0
Mo Mo6 1 0.50000000 0.64431300 0.25000000 1.0
Mo Mo7 1 0.00000000 0.85568700 0.75000000 1.0
| [
[
0.7739270000000003,
1.3073021273998657,
3.5273690532944646
],
[
2.3217810000000005,
1.6602375571644719,
-0.07376392794417347
],
[
0.7739270000000001,
0.42825455449853334,
1.1555185529109768
],
[
2.3217810000000005,
2.5392851300658044,
2.2980865724393147
... | [
[
3.095708,
0,
1.8955744466474273e-16
],
[
4.772167780562172e-16,
2.9675396845643376,
-1.0998199746497088
],
[
0,
0,
4.5534251
]
] | [
5,
5,
42,
42
] | [
1,
1,
1
] | -0.491788 | 0 | 0.010301 | 63 | 63 | [
"B",
"Mo"
] |
mp-1182949 | mp-1182949 | Al(HO)3 | # generated using pymatgen
data_Al(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83598400
_cell_length_b 5.10124477
_cell_length_c 5.13303466
_cell_angle_alpha 119.02113438
_cell_angle_beta 98.37932690
_cell_angle_gamma 92.54934201
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(HO)3
_chemical_formula_sum 'Al2 H6 O6'
_cell_volume 108.57282947
_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
Al Al0 1 0.00195700 0.32889100 0.66700500 1
Al Al1 1 0.00062600 0.66049300 0.32577500 1
H H2 1 0.40167700 0.36976700 0.10766900 1
H H3 1 0.39945700 0.06237000 0.39759000 1
H H4 1 0.19652300 0.84456000 0.85368100 1
H H5 1 0.59542800 0.60700400 0.88940700 1
H H6 1 0.62693500 0.90801300 0.64132100 1
H H7 1 0.81297600 0.14537500 0.14718500 1
O O8 1 0.20994600 0.40037700 0.04565400 1
O O9 1 0.20186700 0.03105800 0.40929000 1
O O10 1 0.22819400 0.66158200 0.67581900 1
O O11 1 0.79330600 0.58948400 0.94550300 1
O O12 1 0.78715300 0.95502500 0.56848900 1
O O13 1 0.77599400 0.33093100 0.31848100 1
| # generated using pymatgen
data_Al(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83598400
_cell_length_b 5.10124477
_cell_length_c 5.13303466
_cell_angle_alpha 119.02113438
_cell_angle_beta 98.37932690
_cell_angle_gamma 92.54934201
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(HO)3
_chemical_formula_sum 'Al2 H6 O6'
_cell_volume 108.57282939
_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
Al Al0 1 0.00195700 0.32889100 0.66700500 1.0
Al Al1 1 0.00062600 0.66049300 0.32577500 1.0
H H2 1 0.40167700 0.36976700 0.10766900 1.0
H H3 1 0.39945700 0.06237000 0.39759000 1.0
H H4 1 0.19652300 0.84456000 0.85368100 1.0
H H5 1 0.59542800 0.60700400 0.88940700 1.0
H H6 1 0.62693500 0.90801300 0.64132100 1.0
H H7 1 0.81297600 0.14537500 0.14718500 1.0
O O8 1 0.20994600 0.40037700 0.04565400 1.0
O O9 1 0.20186700 0.03105800 0.40929000 1.0
O O10 1 0.22819400 0.66158200 0.67581900 1.0
O O11 1 0.79330600 0.58948400 0.94550300 1.0
O O12 1 0.78715300 0.95502500 0.56848900 1.0
O O13 1 0.77599400 0.33093100 0.31848100 1.0
| [
[
-0.1859592559526549,
1.4540358656567525,
2.6084483796034643
],
[
-0.3892594992791994,
2.920057134476849,
0.037199584171732934
],
[
1.7021695315951062,
1.6347497497234658,
-0.6454959900584186
],
[
1.8741056140877643,
0.27573943020943614,
1.604982418298051... | [
[
4.7843597611166295,
0,
-0.7047289723461277
],
[
-0.5938814014526398,
4.421026618717911,
-2.4747781155183755
],
[
0,
0,
5.13303466
]
] | [
13,
13,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.020055 | 4.8698 | 0.041252 | 1 | 1 | [
"Al",
"H",
"O"
] |
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