Unnamed: 0.1
int64 0
27.1k
| Unnamed: 0
int64 0
45.2k
| material_id
stringlengths 4
10
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
17.9
| pretty_formula
stringlengths 1
18
| e_above_hull
float64 0
0.08
| elements
stringlengths 5
40
| cif
stringlengths 689
1.73k
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| cif.conv
stringlengths 696
5.07k
|
|---|---|---|---|---|---|---|---|---|---|---|---|
600 | 15,073 |
mp-1104877
| -1.285609 | 0 |
Lu3Pt4
| 0 |
['Lu', 'Pt']
|
# generated using pymatgen
data_Lu3Pt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73475184
_cell_length_b 7.73475184
_cell_length_c 7.73475205
_cell_angle_alpha 114.24118454
_cell_angle_beta 114.24118454
_cell_angle_gamma 114.24118897
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Pt4
_chemical_formula_sum 'Lu6 Pt8'
_cell_volume 276.04012173
_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
Lu Lu0 1 0.97453200 0.59626900 0.72005400 1
Lu Lu1 1 0.72005400 0.97453200 0.59626900 1
Lu Lu2 1 0.59626900 0.72005400 0.97453200 1
Lu Lu3 1 0.02546800 0.40373100 0.27994600 1
Lu Lu4 1 0.27994600 0.02546800 0.40373100 1
Lu Lu5 1 0.40373100 0.27994600 0.02546800 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
Pt Pt7 1 0.50000000 0.50000000 0.50000000 1
Pt Pt8 1 0.93616500 0.77099500 0.44718000 1
Pt Pt9 1 0.44718000 0.93616500 0.77099500 1
Pt Pt10 1 0.77099500 0.44718000 0.93616500 1
Pt Pt11 1 0.06383500 0.22900500 0.55282000 1
Pt Pt12 1 0.55282000 0.06383500 0.22900500 1
Pt Pt13 1 0.22900500 0.55282000 0.06383500 1
| 148 | 148 |
# generated using pymatgen
data_Lu3Pt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.99152193
_cell_length_b 12.99152193
_cell_length_c 5.66555909
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Pt4
_chemical_formula_sum 'Lu18 Pt24'
_cell_volume 828.12036866
_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
Lu Lu0 1 0.54424700 0.71023100 0.43028500 1.0
Lu Lu1 1 0.62310233 0.50068267 0.09695167 1.0
Lu Lu2 1 0.83265067 0.78908633 0.76361833 1.0
Lu Lu3 1 0.12241967 0.62310233 0.90304833 1.0
Lu Lu4 1 0.04356433 0.83265067 0.23638167 1.0
Lu Lu5 1 0.83401600 0.54424700 0.56971500 1.0
Lu Lu6 1 0.21091367 0.04356433 0.76361833 1.0
Lu Lu7 1 0.28976900 0.83401600 0.43028500 1.0
Lu Lu8 1 0.49931733 0.12241967 0.09695167 1.0
Lu Lu9 1 0.78908633 0.95643567 0.23638167 1.0
Lu Lu10 1 0.71023100 0.16598400 0.56971500 1.0
Lu Lu11 1 0.50068267 0.87758033 0.90304833 1.0
Lu Lu12 1 0.87758033 0.37689767 0.09695167 1.0
Lu Lu13 1 0.95643567 0.16734933 0.76361833 1.0
Lu Lu14 1 0.16598400 0.45575300 0.43028500 1.0
Lu Lu15 1 0.45575300 0.28976900 0.56971500 1.0
Lu Lu16 1 0.37689767 0.49931733 0.90304833 1.0
Lu Lu17 1 0.16734933 0.21091367 0.23638167 1.0
Pt Pt18 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt19 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt20 1 0.88471833 0.60426667 0.05144667 1.0
Pt Pt21 1 0.06240000 0.61378500 0.38478000 1.0
Pt Pt22 1 0.05288167 0.78194833 0.71811333 1.0
Pt Pt23 1 0.78194833 0.72906667 0.28188667 1.0
Pt Pt24 1 0.60426667 0.71954833 0.94855333 1.0
Pt Pt25 1 0.61378500 0.55138500 0.61522000 1.0
Pt Pt26 1 0.66666667 0.33333333 0.33333333 1.0
Pt Pt27 1 0.66666667 0.33333333 0.83333333 1.0
Pt Pt28 1 0.55138500 0.93760000 0.38478000 1.0
Pt Pt29 1 0.72906667 0.94711833 0.71811333 1.0
Pt Pt30 1 0.71954833 0.11528167 0.05144667 1.0
Pt Pt31 1 0.44861500 0.06240000 0.61522000 1.0
Pt Pt32 1 0.27093333 0.05288167 0.28188667 1.0
Pt Pt33 1 0.28045167 0.88471833 0.94855333 1.0
Pt Pt34 1 0.33333333 0.66666667 0.66666667 1.0
Pt Pt35 1 0.33333333 0.66666667 0.16666667 1.0
Pt Pt36 1 0.21805167 0.27093333 0.71811333 1.0
Pt Pt37 1 0.39573333 0.28045167 0.05144667 1.0
Pt Pt38 1 0.38621500 0.44861500 0.38478000 1.0
Pt Pt39 1 0.11528167 0.39573333 0.94855333 1.0
Pt Pt40 1 0.93760000 0.38621500 0.61522000 1.0
Pt Pt41 1 0.94711833 0.21805167 0.28188667 1.0
|
601 | 1,702 |
mp-12645
| -3.303179 | 4.4183 |
LiHoO2
| 0 |
['Ho', 'Li', 'O']
|
# generated using pymatgen
data_LiHoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15786000
_cell_length_b 6.20707400
_cell_length_c 6.28394658
_cell_angle_alpha 60.45748329
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHoO2
_chemical_formula_sum 'Li4 Ho4 O8'
_cell_volume 208.96016575
_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 0.34540400 0.70912400 0.06336600 1
Li Li1 1 0.84540400 0.29087600 0.43663400 1
Li Li2 1 0.65459600 0.29087600 0.93663400 1
Li Li3 1 0.15459600 0.70912400 0.56336600 1
Ho Ho4 1 0.86973200 0.76668200 0.97847200 1
Ho Ho5 1 0.63026800 0.76668200 0.47847200 1
Ho Ho6 1 0.13026800 0.23331800 0.02152800 1
Ho Ho7 1 0.36973200 0.23331800 0.52152800 1
O O8 1 0.60922600 0.54728500 0.26467200 1
O O9 1 0.82944100 0.00914400 0.15601200 1
O O10 1 0.10922600 0.45271500 0.23532800 1
O O11 1 0.39077400 0.45271500 0.73532800 1
O O12 1 0.17055900 0.99085600 0.84398800 1
O O13 1 0.32944100 0.99085600 0.34398800 1
O O14 1 0.67055900 0.00914400 0.65601200 1
O O15 1 0.89077400 0.54728500 0.76467200 1
| 14 | 14 |
# generated using pymatgen
data_LiHoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20707400
_cell_length_b 6.15786000
_cell_length_c 6.28394658
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.54251671
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHoO2
_chemical_formula_sum 'Li4 Ho4 O8'
_cell_volume 208.96016578
_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 0.29087600 0.65459600 0.06336600 1.0
Li Li1 1 0.70912400 0.15459600 0.43663400 1.0
Li Li2 1 0.70912400 0.34540400 0.93663400 1.0
Li Li3 1 0.29087600 0.84540400 0.56336600 1.0
Ho Ho4 1 0.23331800 0.13026800 0.97847200 1.0
Ho Ho5 1 0.23331800 0.36973200 0.47847200 1.0
Ho Ho6 1 0.76668200 0.86973200 0.02152800 1.0
Ho Ho7 1 0.76668200 0.63026800 0.52152800 1.0
O O8 1 0.45271500 0.39077400 0.26467200 1.0
O O9 1 0.99085600 0.17055900 0.15601200 1.0
O O10 1 0.54728500 0.89077400 0.23532800 1.0
O O11 1 0.54728500 0.60922600 0.73532800 1.0
O O12 1 0.00914400 0.82944100 0.84398800 1.0
O O13 1 0.00914400 0.67055900 0.34398800 1.0
O O14 1 0.99085600 0.32944100 0.65601200 1.0
O O15 1 0.45271500 0.10922600 0.76467200 1.0
|
602 | 33,784 |
mp-1227835
| -3.139647 | 1.5651 |
BaNaTiNbO6
| 0.02937 |
['Ba', 'Na', 'Nb', 'O', 'Ti']
|
# generated using pymatgen
data_BaNaTiNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68363380
_cell_length_b 5.68363380
_cell_length_c 5.68363380
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaTiNbO6
_chemical_formula_sum 'Ba1 Na1 Ti1 Nb1 O6'
_cell_volume 129.82647531
_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
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 0.75000000 0.75000000 0.75000000 1
Nb Nb3 1 0.25000000 0.25000000 0.25000000 1
O O4 1 0.99797100 0.50202900 0.50202900 1
O O5 1 0.50202900 0.99797100 0.99797100 1
O O6 1 0.99797100 0.50202900 0.99797100 1
O O7 1 0.50202900 0.99797100 0.50202900 1
O O8 1 0.50202900 0.50202900 0.99797100 1
O O9 1 0.99797100 0.99797100 0.50202900 1
| 216 | 216 |
# generated using pymatgen
data_BaNaTiNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03787200
_cell_length_b 8.03787200
_cell_length_c 8.03787200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaTiNbO6
_chemical_formula_sum 'Ba4 Na4 Ti4 Nb4 O24'
_cell_volume 519.30590192
_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 0.00000000 0.50000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.00000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.00000000 1.0
Ba Ba3 1 0.50000000 0.50000000 0.50000000 1.0
Na Na4 1 0.00000000 0.00000000 0.00000000 1.0
Na Na5 1 0.00000000 0.50000000 0.50000000 1.0
Na Na6 1 0.50000000 0.00000000 0.50000000 1.0
Na Na7 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti8 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti9 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti10 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti11 1 0.25000000 0.25000000 0.25000000 1.0
Nb Nb12 1 0.75000000 0.25000000 0.25000000 1.0
Nb Nb13 1 0.75000000 0.75000000 0.75000000 1.0
Nb Nb14 1 0.25000000 0.25000000 0.75000000 1.0
Nb Nb15 1 0.25000000 0.75000000 0.25000000 1.0
O O16 1 0.75000000 0.75000000 0.00202900 1.0
O O17 1 0.75000000 0.75000000 0.49797100 1.0
O O18 1 0.75000000 0.50202900 0.25000000 1.0
O O19 1 0.75000000 0.99797100 0.25000000 1.0
O O20 1 0.50202900 0.75000000 0.25000000 1.0
O O21 1 0.99797100 0.75000000 0.25000000 1.0
O O22 1 0.75000000 0.25000000 0.50202900 1.0
O O23 1 0.75000000 0.25000000 0.99797100 1.0
O O24 1 0.75000000 0.00202900 0.75000000 1.0
O O25 1 0.75000000 0.49797100 0.75000000 1.0
O O26 1 0.50202900 0.25000000 0.75000000 1.0
O O27 1 0.99797100 0.25000000 0.75000000 1.0
O O28 1 0.25000000 0.75000000 0.50202900 1.0
O O29 1 0.25000000 0.75000000 0.99797100 1.0
O O30 1 0.25000000 0.50202900 0.75000000 1.0
O O31 1 0.25000000 0.99797100 0.75000000 1.0
O O32 1 0.00202900 0.75000000 0.75000000 1.0
O O33 1 0.49797100 0.75000000 0.75000000 1.0
O O34 1 0.25000000 0.25000000 0.00202900 1.0
O O35 1 0.25000000 0.25000000 0.49797100 1.0
O O36 1 0.25000000 0.00202900 0.25000000 1.0
O O37 1 0.25000000 0.49797100 0.25000000 1.0
O O38 1 0.00202900 0.25000000 0.25000000 1.0
O O39 1 0.49797100 0.25000000 0.25000000 1.0
|
603 | 20,074 |
mp-1183732
| -0.009896 | 0 |
CeTh3
| 0 |
['Ce', 'Th']
|
# generated using pymatgen
data_CeTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99060900
_cell_length_b 4.99060900
_cell_length_c 4.99060900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTh3
_chemical_formula_sum 'Ce1 Th3'
_cell_volume 124.29699704
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Th Th1 1 0.00000000 0.50000000 0.50000000 1
Th Th2 1 0.50000000 0.00000000 0.50000000 1
Th Th3 1 0.50000000 0.50000000 0.00000000 1
| 221 | 221 |
# generated using pymatgen
data_CeTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99060900
_cell_length_b 4.99060900
_cell_length_c 4.99060900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTh3
_chemical_formula_sum 'Ce1 Th3'
_cell_volume 124.29699704
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.00000000 0.50000000 0.50000000 1.0
Th Th2 1 0.50000000 0.00000000 0.50000000 1.0
Th Th3 1 0.50000000 0.50000000 0.00000000 1.0
|
604 | 27,578 |
mp-1176505
| -3.047581 | 4.8879 |
LuHO2
| 0.013243 |
['H', 'Lu', 'O']
|
# generated using pymatgen
data_LuHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38300900
_cell_length_b 5.83349800
_cell_length_c 5.83955137
_cell_angle_alpha 71.30869085
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuHO2
_chemical_formula_sum 'Lu4 H4 O8'
_cell_volume 173.70100704
_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
Lu Lu0 1 0.48468800 0.23414400 0.25367100 1
Lu Lu1 1 0.01531200 0.23414400 0.75367100 1
Lu Lu2 1 0.98468800 0.76585600 0.24632900 1
Lu Lu3 1 0.51531200 0.76585600 0.74632900 1
H H4 1 0.97177600 0.27757800 0.26779700 1
H H5 1 0.47177600 0.72242200 0.23220300 1
H H6 1 0.52822400 0.27757800 0.76779700 1
H H7 1 0.02822400 0.72242200 0.73220300 1
O O8 1 0.13778700 0.13259600 0.12696200 1
O O9 1 0.36221300 0.13259600 0.62696200 1
O O10 1 0.86483200 0.36643700 0.35858900 1
O O11 1 0.36483200 0.63356300 0.14141100 1
O O12 1 0.63516800 0.36643700 0.85858900 1
O O13 1 0.13516800 0.63356300 0.64141100 1
O O14 1 0.63778700 0.86740400 0.37303800 1
O O15 1 0.86221300 0.86740400 0.87303800 1
| 14 | 14 |
# generated using pymatgen
data_LuHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83349800
_cell_length_b 5.38300900
_cell_length_c 5.83955137
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.69130915
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuHO2
_chemical_formula_sum 'Lu4 H4 O8'
_cell_volume 173.70100703
_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
Lu Lu0 1 0.76585600 0.51531200 0.25367100 1.0
Lu Lu1 1 0.76585600 0.98468800 0.75367100 1.0
Lu Lu2 1 0.23414400 0.01531200 0.24632900 1.0
Lu Lu3 1 0.23414400 0.48468800 0.74632900 1.0
H H4 1 0.72242200 0.02822400 0.26779700 1.0
H H5 1 0.27757800 0.52822400 0.23220300 1.0
H H6 1 0.72242200 0.47177600 0.76779700 1.0
H H7 1 0.27757800 0.97177600 0.73220300 1.0
O O8 1 0.86740400 0.86221300 0.12696200 1.0
O O9 1 0.86740400 0.63778700 0.62696200 1.0
O O10 1 0.63356300 0.13516800 0.35858900 1.0
O O11 1 0.36643700 0.63516800 0.14141100 1.0
O O12 1 0.63356300 0.36483200 0.85858900 1.0
O O13 1 0.36643700 0.86483200 0.64141100 1.0
O O14 1 0.13259600 0.36221300 0.37303800 1.0
O O15 1 0.13259600 0.13778700 0.87303800 1.0
|
605 | 27,384 |
mp-6144
| -3.415012 | 2.083 |
Na2La2Ti3O10
| 0.012505 |
['La', 'Na', 'O', 'Ti']
|
# generated using pymatgen
data_Na2La2Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.69641334
_cell_length_b 14.69641334
_cell_length_c 14.69641334
_cell_angle_alpha 164.86303529
_cell_angle_beta 164.86303529
_cell_angle_gamma 21.47009583
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2La2Ti3O10
_chemical_formula_sum 'Na2 La2 Ti3 O10'
_cell_volume 216.40687743
_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 0.71177800 0.71177800 0.00000000 1
Na Na1 1 0.28822200 0.28822200 0.00000000 1
La La2 1 0.57527700 0.57527700 0.00000000 1
La La3 1 0.42472300 0.42472300 0.00000000 1
Ti Ti4 1 0.85219600 0.85219600 0.00000000 1
Ti Ti5 1 0.14780400 0.14780400 0.00000000 1
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.36674700 0.86674700 0.50000000 1
O O8 1 0.86674700 0.36674700 0.50000000 1
O O9 1 0.63325300 0.13325300 0.50000000 1
O O10 1 0.13325300 0.63325300 0.50000000 1
O O11 1 0.79138100 0.79138100 0.00000000 1
O O12 1 0.20861900 0.20861900 0.00000000 1
O O13 1 0.50000000 0.00000000 0.50000000 1
O O14 1 0.06734300 0.06734300 0.00000000 1
O O15 1 0.93265700 0.93265700 0.00000000 1
O O16 1 0.00000000 0.50000000 0.50000000 1
| 139 | 139 |
# generated using pymatgen
data_Na2La2Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87136200
_cell_length_b 3.87136200
_cell_length_c 28.87842400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2La2Ti3O10
_chemical_formula_sum 'Na4 La4 Ti6 O20'
_cell_volume 432.81375462
_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 0.50000000 0.78822200 1.0
Na Na1 1 0.00000000 0.00000000 0.71177800 1.0
Na Na2 1 0.00000000 0.00000000 0.28822200 1.0
Na Na3 1 0.50000000 0.50000000 0.21177800 1.0
La La4 1 0.50000000 0.50000000 0.92472300 1.0
La La5 1 0.00000000 0.00000000 0.57527700 1.0
La La6 1 0.00000000 0.00000000 0.42472300 1.0
La La7 1 0.50000000 0.50000000 0.07527700 1.0
Ti Ti8 1 0.50000000 0.50000000 0.64780400 1.0
Ti Ti9 1 0.00000000 0.00000000 0.85219600 1.0
Ti Ti10 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti11 1 0.00000000 0.00000000 0.14780400 1.0
Ti Ti12 1 0.50000000 0.50000000 0.35219600 1.0
Ti Ti13 1 0.50000000 0.50000000 0.50000000 1.0
O O14 1 0.00000000 0.50000000 0.63325300 1.0
O O15 1 0.50000000 0.00000000 0.63325300 1.0
O O16 1 0.50000000 0.00000000 0.86674700 1.0
O O17 1 0.00000000 0.50000000 0.86674700 1.0
O O18 1 0.50000000 0.50000000 0.70861900 1.0
O O19 1 0.00000000 0.00000000 0.79138100 1.0
O O20 1 0.50000000 0.00000000 0.00000000 1.0
O O21 1 0.00000000 0.00000000 0.93265700 1.0
O O22 1 0.50000000 0.50000000 0.56734300 1.0
O O23 1 0.00000000 0.50000000 0.00000000 1.0
O O24 1 0.50000000 0.00000000 0.13325300 1.0
O O25 1 0.00000000 0.50000000 0.13325300 1.0
O O26 1 0.00000000 0.50000000 0.36674700 1.0
O O27 1 0.50000000 0.00000000 0.36674700 1.0
O O28 1 0.00000000 0.00000000 0.20861900 1.0
O O29 1 0.50000000 0.50000000 0.29138100 1.0
O O30 1 0.00000000 0.50000000 0.50000000 1.0
O O31 1 0.50000000 0.50000000 0.43265700 1.0
O O32 1 0.00000000 0.00000000 0.06734300 1.0
O O33 1 0.50000000 0.00000000 0.50000000 1.0
|
606 | 27,929 |
mp-757023
| -2.437314 | 1.3736 |
VCrO3
| 0.013254 |
['Cr', 'O', 'V']
|
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13369700
_cell_length_b 5.49302882
_cell_length_c 7.49436772
_cell_angle_alpha 95.49595456
_cell_angle_beta 90.01664355
_cell_angle_gamma 90.10836393
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V4 Cr4 O12'
_cell_volume 210.36583695
_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
V V0 1 0.50144600 0.79747400 0.84931100 1
V V1 1 0.99964000 0.29827900 0.85277100 1
V V2 1 0.00159000 0.70212200 0.14788600 1
V V3 1 0.00003800 0.29703500 0.35417600 1
Cr Cr4 1 0.99922700 0.69961900 0.64851000 1
Cr Cr5 1 0.50003900 0.80018000 0.34897100 1
Cr Cr6 1 0.49986900 0.19953500 0.65028000 1
Cr Cr7 1 0.49936500 0.19987500 0.15217500 1
O O8 1 0.69673700 0.49919800 0.74718400 1
O O9 1 0.14814800 0.65513300 0.89999000 1
O O10 1 0.34654400 0.84993900 0.59749200 1
O O11 1 0.80531600 0.99968000 0.74710900 1
O O12 1 0.84808000 0.65369800 0.40121200 1
O O13 1 0.35087600 0.15465100 0.90261000 1
O O14 1 0.15467800 0.35006400 0.59932400 1
O O15 1 0.64968700 0.84971900 0.09827200 1
O O16 1 0.64949200 0.14933300 0.40285600 1
O O17 1 0.84569400 0.34730200 0.10042400 1
O O18 1 0.30503400 0.49825400 0.25014500 1
O O19 1 0.19850100 0.99891400 0.24930300 1
| 1 | 1 |
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13369700
_cell_length_b 5.49302882
_cell_length_c 7.49436772
_cell_angle_alpha 95.49595456
_cell_angle_beta 90.01664355
_cell_angle_gamma 90.10836393
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V4 Cr4 O12'
_cell_volume 210.36583673
_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
V V0 1 0.50144600 0.79747400 0.84931100 1.0
V V1 1 0.99964000 0.29827900 0.85277100 1.0
V V2 1 0.00159000 0.70212200 0.14788600 1.0
V V3 1 0.00003800 0.29703500 0.35417600 1.0
Cr Cr4 1 0.99922700 0.69961900 0.64851000 1.0
Cr Cr5 1 0.50003900 0.80018000 0.34897100 1.0
Cr Cr6 1 0.49986900 0.19953500 0.65028000 1.0
Cr Cr7 1 0.49936500 0.19987500 0.15217500 1.0
O O8 1 0.69673700 0.49919800 0.74718400 1.0
O O9 1 0.14814800 0.65513300 0.89999000 1.0
O O10 1 0.34654400 0.84993900 0.59749200 1.0
O O11 1 0.80531600 0.99968000 0.74710900 1.0
O O12 1 0.84808000 0.65369800 0.40121200 1.0
O O13 1 0.35087600 0.15465100 0.90261000 1.0
O O14 1 0.15467800 0.35006400 0.59932400 1.0
O O15 1 0.64968700 0.84971900 0.09827200 1.0
O O16 1 0.64949200 0.14933300 0.40285600 1.0
O O17 1 0.84569400 0.34730200 0.10042400 1.0
O O18 1 0.30503400 0.49825400 0.25014500 1.0
O O19 1 0.19850100 0.99891400 0.24930300 1.0
|
607 | 35,037 |
mp-1094796
| -0.03008 | 0 |
Mg5Cd
| 0.034295 |
['Cd', 'Mg']
|
# generated using pymatgen
data_Mg5Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32170070
_cell_length_b 6.32170070
_cell_length_c 6.32170086
_cell_angle_alpha 50.00139157
_cell_angle_beta 50.00139157
_cell_angle_gamma 50.00139686
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Cd
_chemical_formula_sum 'Mg5 Cd1'
_cell_volume 136.44109107
_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 0.00000000 0.66455900 0.33544100 1
Mg Mg1 1 0.16733500 0.16733500 0.16733500 1
Mg Mg2 1 0.33544100 0.00000000 0.66455900 1
Mg Mg3 1 0.66455900 0.33544100 0.00000000 1
Mg Mg4 1 0.83266500 0.83266500 0.83266500 1
Cd Cd5 1 0.50000000 0.50000000 0.50000000 1
| 155 | 155 |
# generated using pymatgen
data_Mg5Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34347177
_cell_length_b 5.34347177
_cell_length_c 16.55345989
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Cd
_chemical_formula_sum 'Mg15 Cd3'
_cell_volume 409.32328580
_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
Mg Mg0 1 0.00000000 0.66455900 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.16733500 1.0
Mg Mg2 1 0.33544100 0.33544100 0.00000000 1.0
Mg Mg3 1 0.66455900 0.00000000 0.00000000 1.0
Mg Mg4 1 0.66666667 0.33333333 0.16599833 1.0
Mg Mg5 1 0.66666667 0.99789233 0.33333333 1.0
Mg Mg6 1 0.66666667 0.33333333 0.50066833 1.0
Mg Mg7 1 0.00210767 0.66877433 0.33333333 1.0
Mg Mg8 1 0.33122567 0.33333333 0.33333333 1.0
Mg Mg9 1 0.33333333 0.66666667 0.49933167 1.0
Mg Mg10 1 0.33333333 0.33122567 0.66666667 1.0
Mg Mg11 1 0.33333333 0.66666667 0.83400167 1.0
Mg Mg12 1 0.66877433 0.00210767 0.66666667 1.0
Mg Mg13 1 0.99789233 0.66666667 0.66666667 1.0
Mg Mg14 1 0.00000000 0.00000000 0.83266500 1.0
Cd Cd15 1 0.33333333 0.66666667 0.16666667 1.0
Cd Cd16 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd17 1 0.66666667 0.33333333 0.83333333 1.0
|
608 | 51 |
mp-4308
| -0.772919 | 0 |
PrAgAs2
| 0 |
['Ag', 'As', 'Pr']
|
# generated using pymatgen
data_PrAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07964600
_cell_length_b 4.12833400
_cell_length_c 21.40033900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAgAs2
_chemical_formula_sum 'Pr4 Ag4 As8'
_cell_volume 360.42753309
_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
Pr Pr0 1 0.25000000 0.77501200 0.61598600 1
Pr Pr1 1 0.75000000 0.22498800 0.38401400 1
Pr Pr2 1 0.75000000 0.27501200 0.88401400 1
Pr Pr3 1 0.25000000 0.72498800 0.11598600 1
Ag Ag4 1 0.25000000 0.22416200 0.25009400 1
Ag Ag5 1 0.75000000 0.72416200 0.24990600 1
Ag Ag6 1 0.75000000 0.77583800 0.74990600 1
Ag Ag7 1 0.25000000 0.27583800 0.75009400 1
As As8 1 0.25000000 0.77585300 0.83848500 1
As As9 1 0.75000000 0.22414700 0.16151500 1
As As10 1 0.75000000 0.27585300 0.66151500 1
As As11 1 0.25000000 0.72414700 0.33848500 1
As As12 1 0.25000000 0.30019900 0.50185100 1
As As13 1 0.25000000 0.19980100 0.00185100 1
As As14 1 0.75000000 0.80019900 0.99814900 1
As As15 1 0.75000000 0.69980100 0.49814900 1
| 62 | 62 |
# generated using pymatgen
data_PrAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07964600
_cell_length_b 4.12833400
_cell_length_c 21.40033900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAgAs2
_chemical_formula_sum 'Pr4 Ag4 As8'
_cell_volume 360.42753309
_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
Pr Pr0 1 0.25000000 0.77501200 0.61598600 1.0
Pr Pr1 1 0.75000000 0.22498800 0.38401400 1.0
Pr Pr2 1 0.75000000 0.27501200 0.88401400 1.0
Pr Pr3 1 0.25000000 0.72498800 0.11598600 1.0
Ag Ag4 1 0.25000000 0.22416200 0.25009400 1.0
Ag Ag5 1 0.75000000 0.72416200 0.24990600 1.0
Ag Ag6 1 0.75000000 0.77583800 0.74990600 1.0
Ag Ag7 1 0.25000000 0.27583800 0.75009400 1.0
As As8 1 0.25000000 0.77585300 0.83848500 1.0
As As9 1 0.75000000 0.22414700 0.16151500 1.0
As As10 1 0.75000000 0.27585300 0.66151500 1.0
As As11 1 0.25000000 0.72414700 0.33848500 1.0
As As12 1 0.25000000 0.30019900 0.50185100 1.0
As As13 1 0.25000000 0.19980100 0.00185100 1.0
As As14 1 0.75000000 0.80019900 0.99814900 1.0
As As15 1 0.75000000 0.69980100 0.49814900 1.0
|
609 | 15,769 |
mp-21105
| -0.437579 | 0 |
PuSi2
| 0 |
['Pu', 'Si']
|
# generated using pymatgen
data_PuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57556974
_cell_length_b 7.57556974
_cell_length_c 7.57556974
_cell_angle_alpha 149.38254041
_cell_angle_beta 149.38254041
_cell_angle_gamma 43.84852849
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSi2
_chemical_formula_sum 'Pu2 Si4'
_cell_volume 112.45452548
_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
Pu Pu0 1 0.50000000 0.50000000 0.00000000 1
Pu Pu1 1 0.25000000 0.75000000 0.50000000 1
Si Si2 1 0.83273700 0.33273700 0.50000000 1
Si Si3 1 0.08273700 0.08273700 0.00000000 1
Si Si4 1 0.66726300 0.16726300 0.50000000 1
Si Si5 1 0.91726300 0.91726300 0.00000000 1
| 141 | 141 |
# generated using pymatgen
data_PuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00020400
_cell_length_b 4.00020400
_cell_length_c 14.05538201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSi2
_chemical_formula_sum 'Pu4 Si8'
_cell_volume 224.90905147
_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
Pu Pu0 1 0.50000000 0.50000000 0.00000000 1.0
Pu Pu1 1 0.00000000 0.50000000 0.75000000 1.0
Pu Pu2 1 0.00000000 0.00000000 0.50000000 1.0
Pu Pu3 1 0.50000000 0.00000000 0.25000000 1.0
Si Si4 1 0.50000000 0.00000000 0.66726300 1.0
Si Si5 1 0.00000000 0.00000000 0.91726300 1.0
Si Si6 1 0.50000000 0.00000000 0.83273700 1.0
Si Si7 1 0.50000000 0.50000000 0.58273700 1.0
Si Si8 1 0.00000000 0.50000000 0.16726300 1.0
Si Si9 1 0.50000000 0.50000000 0.41726300 1.0
Si Si10 1 0.00000000 0.50000000 0.33273700 1.0
Si Si11 1 0.00000000 0.00000000 0.08273700 1.0
|
610 | 1,642 |
mp-1207237
| -0.586474 | 0 |
Ho2GaNi2
| 0 |
['Ga', 'Ho', 'Ni']
|
# generated using pymatgen
data_Ho2GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19707400
_cell_length_b 5.32586329
_cell_length_c 5.32586329
_cell_angle_alpha 60.10507960
_cell_angle_beta 66.79467148
_cell_angle_gamma 66.79467148
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2GaNi2
_chemical_formula_sum 'Ho2 Ga1 Ni2'
_cell_volume 91.89457348
_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 0.20203600 0.29796400 0.29796400 1
Ho Ho1 1 0.79796400 0.70203600 0.70203600 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.50000000 0.26845200 0.73154800 1
Ni Ni4 1 0.50000000 0.73154800 0.26845200 1
| 71 | 71 |
# generated using pymatgen
data_Ho2GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19707400
_cell_length_b 5.33432000
_cell_length_c 8.20907400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2GaNi2
_chemical_formula_sum 'Ho4 Ga2 Ni4'
_cell_volume 183.78914691
_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 0.79796400 1.0
Ho Ho1 1 0.00000000 0.50000000 0.20203600 1.0
Ho Ho2 1 0.50000000 0.00000000 0.29796400 1.0
Ho Ho3 1 0.50000000 0.00000000 0.70203600 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.26845200 0.00000000 1.0
Ni Ni7 1 0.50000000 0.73154800 0.00000000 1.0
Ni Ni8 1 0.00000000 0.76845200 0.50000000 1.0
Ni Ni9 1 0.00000000 0.23154800 0.50000000 1.0
|
611 | 17,233 |
mp-16267
| -1.950461 | 1.3299 |
Dy2CdS4
| 0 |
['Dy', 'Cd', 'S']
|
# generated using pymatgen
data_Dy2CdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99214793
_cell_length_b 7.99214793
_cell_length_c 7.99214793
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CdS4
_chemical_formula_sum 'Dy4 Cd2 S8'
_cell_volume 360.97368604
_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 0.12500000 0.62500000 0.62500000 1
Dy Dy1 1 0.62500000 0.62500000 0.62500000 1
Dy Dy2 1 0.62500000 0.12500000 0.62500000 1
Dy Dy3 1 0.62500000 0.62500000 0.12500000 1
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1
Cd Cd5 1 0.25000000 0.25000000 0.25000000 1
S S6 1 0.86757600 0.86757600 0.86757600 1
S S7 1 0.85272800 0.38242400 0.38242400 1
S S8 1 0.38242400 0.38242400 0.85272800 1
S S9 1 0.38242400 0.85272800 0.38242400 1
S S10 1 0.86757600 0.86757600 0.39727200 1
S S11 1 0.86757600 0.39727200 0.86757600 1
S S12 1 0.38242400 0.38242400 0.38242400 1
S S13 1 0.39727200 0.86757600 0.86757600 1
| 227 | 227 |
# generated using pymatgen
data_Dy2CdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.30260400
_cell_length_b 11.30260400
_cell_length_c 11.30260400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CdS4
_chemical_formula_sum 'Dy16 Cd8 S32'
_cell_volume 1443.89474229
_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
Dy Dy0 1 0.37500000 0.62500000 0.87500000 1.0
Dy Dy1 1 0.12500000 0.12500000 0.12500000 1.0
Dy Dy2 1 0.37500000 0.37500000 0.12500000 1.0
Dy Dy3 1 0.12500000 0.87500000 0.87500000 1.0
Dy Dy4 1 0.37500000 0.12500000 0.37500000 1.0
Dy Dy5 1 0.12500000 0.62500000 0.62500000 1.0
Dy Dy6 1 0.37500000 0.87500000 0.62500000 1.0
Dy Dy7 1 0.12500000 0.37500000 0.37500000 1.0
Dy Dy8 1 0.87500000 0.62500000 0.37500000 1.0
Dy Dy9 1 0.62500000 0.12500000 0.62500000 1.0
Dy Dy10 1 0.87500000 0.37500000 0.62500000 1.0
Dy Dy11 1 0.62500000 0.87500000 0.37500000 1.0
Dy Dy12 1 0.87500000 0.12500000 0.87500000 1.0
Dy Dy13 1 0.62500000 0.62500000 0.12500000 1.0
Dy Dy14 1 0.87500000 0.87500000 0.12500000 1.0
Dy Dy15 1 0.62500000 0.37500000 0.87500000 1.0
Cd Cd16 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd17 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd18 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd19 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd20 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd21 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd22 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd23 1 0.75000000 0.75000000 0.75000000 1.0
S S24 1 0.36757600 0.36757600 0.36757600 1.0
S S25 1 0.11757600 0.88242400 0.11757600 1.0
S S26 1 0.38242400 0.61757600 0.11757600 1.0
S S27 1 0.11757600 0.11757600 0.88242400 1.0
S S28 1 0.36757600 0.13242400 0.13242400 1.0
S S29 1 0.13242400 0.13242400 0.36757600 1.0
S S30 1 0.38242400 0.38242400 0.88242400 1.0
S S31 1 0.13242400 0.36757600 0.13242400 1.0
S S32 1 0.36757600 0.86757600 0.86757600 1.0
S S33 1 0.11757600 0.38242400 0.61757600 1.0
S S34 1 0.38242400 0.11757600 0.61757600 1.0
S S35 1 0.11757600 0.61757600 0.38242400 1.0
S S36 1 0.36757600 0.63242400 0.63242400 1.0
S S37 1 0.13242400 0.63242400 0.86757600 1.0
S S38 1 0.38242400 0.88242400 0.38242400 1.0
S S39 1 0.13242400 0.86757600 0.63242400 1.0
S S40 1 0.86757600 0.36757600 0.86757600 1.0
S S41 1 0.61757600 0.88242400 0.61757600 1.0
S S42 1 0.88242400 0.61757600 0.61757600 1.0
S S43 1 0.61757600 0.11757600 0.38242400 1.0
S S44 1 0.86757600 0.13242400 0.63242400 1.0
S S45 1 0.63242400 0.13242400 0.86757600 1.0
S S46 1 0.88242400 0.38242400 0.38242400 1.0
S S47 1 0.63242400 0.36757600 0.63242400 1.0
S S48 1 0.86757600 0.86757600 0.36757600 1.0
S S49 1 0.61757600 0.38242400 0.11757600 1.0
S S50 1 0.88242400 0.11757600 0.11757600 1.0
S S51 1 0.61757600 0.61757600 0.88242400 1.0
S S52 1 0.86757600 0.63242400 0.13242400 1.0
S S53 1 0.63242400 0.63242400 0.36757600 1.0
S S54 1 0.88242400 0.88242400 0.88242400 1.0
S S55 1 0.63242400 0.86757600 0.13242400 1.0
|
612 | 22,079 |
mp-1180782
| -2.93127 | 0.1664 |
KCrF3
| 0.002521 |
['Cr', 'F', 'K']
|
# generated using pymatgen
data_KCrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97708331
_cell_length_b 5.97708331
_cell_length_c 5.97708331
_cell_angle_alpha 118.61015702
_cell_angle_beta 118.14721489
_cell_angle_gamma 92.83235930
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCrF3
_chemical_formula_sum 'K2 Cr2 F6'
_cell_volume 154.48470920
_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 0.25000000 0.25000000 0.00000000 1
K K1 1 0.75000000 0.75000000 0.00000000 1
Cr Cr2 1 0.50000000 0.00000000 0.50000000 1
Cr Cr3 1 0.00000000 0.50000000 0.50000000 1
F F4 1 0.77883400 0.74508400 0.52391800 1
F F5 1 0.22116600 0.25491600 0.47608200 1
F F6 1 0.27883400 0.75491600 0.03375000 1
F F7 1 0.72116600 0.24508400 0.96625000 1
F F8 1 0.75000000 0.25000000 0.50000000 1
F F9 1 0.25000000 0.75000000 0.50000000 1
| 72 | 72 |
# generated using pymatgen
data_KCrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10220400
_cell_length_b 6.14368200
_cell_length_c 8.24138200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCrF3
_chemical_formula_sum 'K4 Cr4 F12'
_cell_volume 308.96941882
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.25000000 1.0
K K1 1 0.00000000 0.00000000 0.75000000 1.0
K K2 1 0.50000000 0.50000000 0.75000000 1.0
K K3 1 0.50000000 0.50000000 0.25000000 1.0
Cr Cr4 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr6 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.00000000 0.50000000 0.50000000 1.0
F F8 1 0.24508400 0.27883400 0.50000000 1.0
F F9 1 0.25491600 0.22116600 0.00000000 1.0
F F10 1 0.25491600 0.77883400 0.50000000 1.0
F F11 1 0.24508400 0.72116600 0.00000000 1.0
F F12 1 0.50000000 0.00000000 0.75000000 1.0
F F13 1 0.00000000 0.50000000 0.75000000 1.0
F F14 1 0.74508400 0.77883400 0.00000000 1.0
F F15 1 0.75491600 0.72116600 0.50000000 1.0
F F16 1 0.75491600 0.27883400 0.00000000 1.0
F F17 1 0.74508400 0.22116600 0.50000000 1.0
F F18 1 0.00000000 0.50000000 0.25000000 1.0
F F19 1 0.50000000 0.00000000 0.25000000 1.0
|
613 | 43,539 |
mp-1080150
| -1.001374 | 0.3786 |
Mo3W(Se3S)2
| 0.07304 |
['Mo', 'S', 'Se', 'W']
|
# generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29131354
_cell_length_b 3.29131354
_cell_length_c 36.85691400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999067
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(Se3S)2
_chemical_formula_sum 'Mo3 W1 Se6 S2'
_cell_volume 345.77067165
_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 0.09391100 1
Mo Mo1 1 0.33333300 0.66666700 0.28180000 1
Mo Mo2 1 0.33333300 0.66666700 0.65756800 1
W W3 1 0.00000000 0.00000000 0.46963500 1
Se Se4 1 0.00000000 0.00000000 0.70325200 1
Se Se5 1 0.33333300 0.66666700 0.04821100 1
Se Se6 1 0.33333300 0.66666700 0.42369400 1
Se Se7 1 0.33333300 0.66666700 0.13961500 1
Se Se8 1 0.33333300 0.66666700 0.51559500 1
Se Se9 1 0.00000000 0.00000000 0.61186900 1
S S10 1 0.00000000 0.00000000 0.32337600 1
S S11 1 0.00000000 0.00000000 0.24022300 1
| 156 | 156 |
# generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29131354
_cell_length_b 3.29131354
_cell_length_c 36.85691400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(Se3S)2
_chemical_formula_sum 'Mo3 W1 Se6 S2'
_cell_volume 345.77064000
_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 0.09391100 1.0
Mo Mo1 1 0.33333333 0.66666667 0.28180000 1.0
Mo Mo2 1 0.33333333 0.66666667 0.65756800 1.0
W W3 1 0.00000000 0.00000000 0.46963500 1.0
Se Se4 1 0.00000000 0.00000000 0.70325200 1.0
Se Se5 1 0.33333333 0.66666667 0.04821100 1.0
Se Se6 1 0.33333333 0.66666667 0.42369400 1.0
Se Se7 1 0.33333333 0.66666667 0.13961500 1.0
Se Se8 1 0.33333333 0.66666667 0.51559500 1.0
Se Se9 1 0.00000000 0.00000000 0.61186900 1.0
S S10 1 0.00000000 0.00000000 0.32337600 1.0
S S11 1 0.00000000 0.00000000 0.24022300 1.0
|
614 | 21,397 |
mp-570472
| -0.838009 | 2.3081 |
CdI2
| 0.0011 |
['Cd', 'I']
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32909007
_cell_length_b 4.32909007
_cell_length_c 37.12641200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000112
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd5 I10'
_cell_volume 602.56909120
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.45001500 1
Cd Cd1 1 0.33333300 0.66666700 0.64998500 1
Cd Cd2 1 0.00000000 0.00000000 0.05001200 1
Cd Cd3 1 0.33333300 0.66666700 0.84997300 1
Cd Cd4 1 0.33333300 0.66666700 0.24998200 1
I I5 1 0.00000000 0.00000000 0.20338000 1
I I6 1 0.66666700 0.33333300 0.29659000 1
I I7 1 0.00000000 0.00000000 0.80337200 1
I I8 1 0.66666700 0.33333300 0.69659000 1
I I9 1 0.66666700 0.33333300 0.09660000 1
I I10 1 0.00000000 0.00000000 0.60340700 1
I I11 1 0.33333300 0.66666700 0.00347000 1
I I12 1 0.66666700 0.33333300 0.89654000 1
I I13 1 0.33333300 0.66666700 0.40349200 1
I I14 1 0.66666700 0.33333300 0.49659200 1
| 156 | 156 |
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32909007
_cell_length_b 4.32909007
_cell_length_c 37.12641200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd5 I10'
_cell_volume 602.56909706
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.45001500 1.0
Cd Cd1 1 0.33333333 0.66666667 0.64998500 1.0
Cd Cd2 1 0.00000000 0.00000000 0.05001200 1.0
Cd Cd3 1 0.33333333 0.66666667 0.84997300 1.0
Cd Cd4 1 0.33333333 0.66666667 0.24998200 1.0
I I5 1 0.00000000 0.00000000 0.20338000 1.0
I I6 1 0.66666667 0.33333333 0.29659000 1.0
I I7 1 0.00000000 0.00000000 0.80337200 1.0
I I8 1 0.66666667 0.33333333 0.69659000 1.0
I I9 1 0.66666667 0.33333333 0.09660000 1.0
I I10 1 0.00000000 0.00000000 0.60340700 1.0
I I11 1 0.33333333 0.66666667 0.00347000 1.0
I I12 1 0.66666667 0.33333333 0.89654000 1.0
I I13 1 0.33333333 0.66666667 0.40349200 1.0
I I14 1 0.66666667 0.33333333 0.49659200 1.0
|
615 | 35,809 |
mp-1640048
| -1.519058 | 0 |
CaFe4(CuO4)3
| 0.037216 |
['Ca', 'Cu', 'Fe', 'O']
|
# generated using pymatgen
data_CaFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42423057
_cell_length_b 6.44647418
_cell_length_c 6.44639501
_cell_angle_alpha 109.54899832
_cell_angle_beta 109.39821706
_cell_angle_gamma 109.39686894
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFe4(CuO4)3
_chemical_formula_sum 'Ca1 Fe4 Cu3 O12'
_cell_volume 205.68849060
_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 0.99999700 0.99999900 0.99999800 1
Fe Fe1 1 0.00000100 0.00000100 0.50000100 1
Fe Fe2 1 0.00000000 0.49999900 0.00000100 1
Fe Fe3 1 0.49999900 0.49999800 0.49999800 1
Fe Fe4 1 0.49999700 0.99999600 0.99999500 1
Cu Cu5 1 0.50000100 0.50000100 0.00000000 1
Cu Cu6 1 0.99999700 0.50000000 0.50000100 1
Cu Cu7 1 0.50000100 0.00000200 0.49999900 1
O O8 1 0.83326700 0.31374800 0.14383900 1
O O9 1 0.16673000 0.68625400 0.85616200 1
O O10 1 0.83033400 0.68676800 0.51866300 1
O O11 1 0.31163000 0.48131300 0.16811300 1
O O12 1 0.48054700 0.16991900 0.31380200 1
O O13 1 0.14360300 0.83195200 0.31327800 1
O O14 1 0.68936100 0.85618200 0.16991400 1
O O15 1 0.51945600 0.83008100 0.68619900 1
O O16 1 0.16966400 0.31323400 0.48133600 1
O O17 1 0.68837100 0.51868900 0.83188600 1
O O18 1 0.85640100 0.16804800 0.68672700 1
O O19 1 0.31063800 0.14381700 0.83008600 1
| 204 | 204 |
# generated using pymatgen
data_CaFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43729110
_cell_length_b 7.43729110
_cell_length_c 7.43729110
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFe4(CuO4)3
_chemical_formula_sum 'Ca2 Fe8 Cu6 O24'
_cell_volume 411.38110608
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe3 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe4 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe5 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe6 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe7 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe9 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.33168100 0.50000000 0.81216000 1.0
O O17 1 0.16831900 0.00000000 0.68784000 1.0
O O18 1 0.33168100 0.50000000 0.18784000 1.0
O O19 1 0.50000000 0.81216000 0.66831900 1.0
O O20 1 0.81216000 0.66831900 0.50000000 1.0
O O21 1 0.31216000 0.83168100 0.00000000 1.0
O O22 1 0.50000000 0.18784000 0.66831900 1.0
O O23 1 0.68784000 0.83168100 0.00000000 1.0
O O24 1 0.16831900 0.00000000 0.31216000 1.0
O O25 1 0.00000000 0.68784000 0.83168100 1.0
O O26 1 0.18784000 0.66831900 0.50000000 1.0
O O27 1 0.00000000 0.31216000 0.83168100 1.0
O O28 1 0.83168100 0.00000000 0.31216000 1.0
O O29 1 0.66831900 0.50000000 0.18784000 1.0
O O30 1 0.83168100 0.00000000 0.68784000 1.0
O O31 1 0.00000000 0.31216000 0.16831900 1.0
O O32 1 0.31216000 0.16831900 0.00000000 1.0
O O33 1 0.81216000 0.33168100 0.50000000 1.0
O O34 1 0.00000000 0.68784000 0.16831900 1.0
O O35 1 0.18784000 0.33168100 0.50000000 1.0
O O36 1 0.66831900 0.50000000 0.81216000 1.0
O O37 1 0.50000000 0.18784000 0.33168100 1.0
O O38 1 0.68784000 0.16831900 0.00000000 1.0
O O39 1 0.50000000 0.81216000 0.33168100 1.0
|
616 | 11,524 |
mp-1070925
| -1.266461 | 0 |
LaPRh
| 0 |
['La', 'P', 'Rh']
|
# generated using pymatgen
data_LaPRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81640323
_cell_length_b 7.81640323
_cell_length_c 7.81640323
_cell_angle_alpha 149.30302099
_cell_angle_beta 149.30302099
_cell_angle_gamma 43.96546466
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPRh
_chemical_formula_sum 'La2 P2 Rh2'
_cell_volume 124.10012587
_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 0.75426100 0.25426100 0.50000000 1
La La1 1 0.00426100 0.00426100 0.00000000 1
P P2 1 0.33431300 0.83431300 0.50000000 1
P P3 1 0.58431300 0.58431300 0.00000000 1
Rh Rh4 1 0.16862600 0.66862600 0.50000000 1
Rh Rh5 1 0.41862600 0.41862600 0.00000000 1
| 109 | 109 |
# generated using pymatgen
data_LaPRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13783600
_cell_length_b 4.13783600
_cell_length_c 14.49625001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPRh
_chemical_formula_sum 'La4 P4 Rh4'
_cell_volume 248.20025202
_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 0.50000000 0.50000000 0.25426100 1.0
La La1 1 0.00000000 0.50000000 0.00426100 1.0
La La2 1 0.00000000 0.00000000 0.75426100 1.0
La La3 1 0.50000000 0.00000000 0.50426100 1.0
P P4 1 0.00000000 0.00000000 0.33431300 1.0
P P5 1 0.50000000 0.00000000 0.08431300 1.0
P P6 1 0.50000000 0.50000000 0.83431300 1.0
P P7 1 0.00000000 0.50000000 0.58431300 1.0
Rh Rh8 1 0.00000000 0.00000000 0.16862600 1.0
Rh Rh9 1 0.00000000 0.50000000 0.41862600 1.0
Rh Rh10 1 0.50000000 0.50000000 0.66862600 1.0
Rh Rh11 1 0.50000000 0.00000000 0.91862600 1.0
|
617 | 33,894 |
mp-675581
| -1.982748 | 0 |
Cr2HO4
| 0.030054 |
['Cr', 'H', 'O']
|
# generated using pymatgen
data_Cr2HO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01045800
_cell_length_b 4.30925400
_cell_length_c 4.81092649
_cell_angle_alpha 87.46676025
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2HO4
_chemical_formula_sum 'Cr2 H1 O4'
_cell_volume 62.35033111
_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 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 0.50000000 0.50000000 0.50000000 1
H H2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.00000000 0.26138100 0.66502900 1
O O4 1 0.50000000 0.26092400 0.14325500 1
O O5 1 0.50000000 0.73907600 0.85674500 1
O O6 1 0.00000000 0.73861900 0.33497100 1
| 10 | 10 |
# generated using pymatgen
data_Cr2HO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30925400
_cell_length_b 3.01045800
_cell_length_c 4.81092649
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.53323975
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2HO4
_chemical_formula_sum 'Cr2 H1 O4'
_cell_volume 62.35033114
_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 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.50000000 0.50000000 0.50000000 1.0
H H2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.73861900 0.00000000 0.66502900 1.0
O O4 1 0.73907600 0.50000000 0.14325500 1.0
O O5 1 0.26092400 0.50000000 0.85674500 1.0
O O6 1 0.26138100 0.00000000 0.33497100 1.0
|
618 | 20,427 |
mp-8018
| -2.490568 | 0 |
K2RhF6
| 0 |
['F', 'K', 'Rh']
|
# generated using pymatgen
data_K2RhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84689783
_cell_length_b 5.84689783
_cell_length_c 4.76099800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999803
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RhF6
_chemical_formula_sum 'K2 Rh1 F6'
_cell_volume 140.95472824
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333300 0.66666700 0.71166200 1
K K1 1 0.66666700 0.33333300 0.28833800 1
Rh Rh2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.83901000 0.16099000 0.77346500 1
F F4 1 0.83901000 0.67802100 0.77346500 1
F F5 1 0.32197900 0.16099000 0.77346500 1
F F6 1 0.16099000 0.83901000 0.22653500 1
F F7 1 0.16099000 0.32197900 0.22653500 1
F F8 1 0.67802100 0.83901000 0.22653500 1
| 164 | 164 |
# generated using pymatgen
data_K2RhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84689783
_cell_length_b 5.84689783
_cell_length_c 4.76099800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RhF6
_chemical_formula_sum 'K2 Rh1 F6'
_cell_volume 140.95472565
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333333 0.66666667 0.71166200 1.0
K K1 1 0.66666667 0.33333333 0.28833800 1.0
Rh Rh2 1 0.00000000 0.00000000 0.00000000 1.0
F F3 1 0.83901000 0.16099000 0.77346500 1.0
F F4 1 0.83901000 0.67802000 0.77346500 1.0
F F5 1 0.32198000 0.16099000 0.77346500 1.0
F F6 1 0.16099000 0.83901000 0.22653500 1.0
F F7 1 0.16099000 0.32198000 0.22653500 1.0
F F8 1 0.67802000 0.83901000 0.22653500 1.0
|
619 | 13,747 |
mp-20521
| -0.911439 | 0 |
ScInPt2
| 0 |
['Sc', 'In', 'Pt']
|
# generated using pymatgen
data_ScInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66898648
_cell_length_b 4.66898648
_cell_length_c 4.66898648
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInPt2
_chemical_formula_sum 'Sc1 In1 Pt2'
_cell_volume 71.97022339
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.75000000 0.75000000 0.75000000 1
Pt Pt3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_ScInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60294400
_cell_length_b 6.60294400
_cell_length_c 6.60294400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInPt2
_chemical_formula_sum 'Sc4 In4 Pt8'
_cell_volume 287.88089389
_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 0.00000000 0.50000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.75000000 1.0
|
620 | 32,509 |
mp-1025273
| -0.409605 | 3.127 |
Cs2YbH4
| 0.026791 |
['Cs', 'Yb', 'H']
|
# generated using pymatgen
data_Cs2YbH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39280267
_cell_length_b 8.39280267
_cell_length_c 8.39280267
_cell_angle_alpha 148.06479147
_cell_angle_beta 148.06479147
_cell_angle_gamma 45.78972964
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2YbH4
_chemical_formula_sum 'Cs2 Yb1 H4'
_cell_volume 164.85652051
_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 0.35323000 0.35323000 0.00000000 1
Cs Cs1 1 0.64677000 0.64677000 0.00000000 1
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.15078100 0.15078100 0.00000000 1
H H4 1 0.84921900 0.84921900 0.00000000 1
H H5 1 0.50000000 0.00000000 0.50000000 1
H H6 1 0.00000000 0.50000000 0.50000000 1
| 139 | 139 |
# generated using pymatgen
data_Cs2YbH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61761600
_cell_length_b 4.61761600
_cell_length_c 15.46324001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2YbH4
_chemical_formula_sum 'Cs4 Yb2 H8'
_cell_volume 329.71304160
_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 0.00000000 0.00000000 0.64677000 1.0
Cs Cs1 1 0.50000000 0.50000000 0.85323000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.14677000 1.0
Cs Cs3 1 0.00000000 0.00000000 0.35323000 1.0
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.50000000 0.50000000 0.50000000 1.0
H H6 1 0.00000000 0.00000000 0.84921900 1.0
H H7 1 0.50000000 0.50000000 0.65078100 1.0
H H8 1 0.50000000 0.00000000 0.00000000 1.0
H H9 1 0.00000000 0.50000000 0.00000000 1.0
H H10 1 0.50000000 0.50000000 0.34921900 1.0
H H11 1 0.00000000 0.00000000 0.15078100 1.0
H H12 1 0.00000000 0.50000000 0.50000000 1.0
H H13 1 0.50000000 0.00000000 0.50000000 1.0
|
621 | 38,200 |
mp-1220482
| -0.185948 | 0 |
NbAlCr
| 0.045612 |
['Al', 'Cr', 'Nb']
|
# generated using pymatgen
data_NbAlCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97153760
_cell_length_b 4.97194384
_cell_length_c 8.35536500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.32911361
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAlCr
_chemical_formula_sum 'Nb4 Al4 Cr4'
_cell_volume 179.45011831
_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
Nb Nb0 1 0.33614000 0.33612600 0.55858200 1
Nb Nb1 1 0.66832700 0.66834500 0.43127000 1
Nb Nb2 1 0.66832700 0.66834500 0.06873000 1
Nb Nb3 1 0.33614000 0.33612600 0.94141800 1
Al Al4 1 0.99526000 0.99533800 0.49452700 1
Al Al5 1 0.99526000 0.99533800 0.00547300 1
Al Al6 1 0.83284600 0.34255800 0.75000000 1
Al Al7 1 0.34251800 0.83284200 0.75000000 1
Cr Cr8 1 0.83360600 0.83367000 0.75000000 1
Cr Cr9 1 0.17077200 0.64875600 0.25000000 1
Cr Cr10 1 0.64889400 0.17071500 0.25000000 1
Cr Cr11 1 0.17191000 0.17184000 0.25000000 1
| 38 | 38 |
# generated using pymatgen
data_NbAlCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99645237
_cell_length_b 8.59699291
_cell_length_c 8.35536500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAlCr
_chemical_formula_sum 'Nb8 Al8 Cr8'
_cell_volume 358.90023822
_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
Nb Nb0 1 0.50000000 0.83612600 0.30858200 1.0
Nb Nb1 1 0.50000000 0.16832900 0.18127000 1.0
Nb Nb2 1 0.50000000 0.16832900 0.81873000 1.0
Nb Nb3 1 0.50000000 0.83612600 0.69141800 1.0
Nb Nb4 1 0.00000000 0.33612600 0.30858200 1.0
Nb Nb5 1 0.00000000 0.66832900 0.18127000 1.0
Nb Nb6 1 0.00000000 0.66832900 0.81873000 1.0
Nb Nb7 1 0.00000000 0.33612600 0.69141800 1.0
Al Al8 1 0.50000000 0.49529200 0.24452700 1.0
Al Al9 1 0.50000000 0.49529200 0.75547300 1.0
Al Al10 1 0.74513700 0.08769500 0.50000000 1.0
Al Al11 1 0.25486300 0.08769500 0.50000000 1.0
Al Al12 1 0.00000000 0.99529200 0.24452700 1.0
Al Al13 1 0.00000000 0.99529200 0.75547300 1.0
Al Al14 1 0.24513700 0.58769500 0.50000000 1.0
Al Al15 1 0.75486300 0.58769500 0.50000000 1.0
Cr Cr16 1 0.50000000 0.33363100 0.50000000 1.0
Cr Cr17 1 0.26100100 0.90975700 0.00000000 1.0
Cr Cr18 1 0.73899900 0.90975700 0.00000000 1.0
Cr Cr19 1 0.50000000 0.67186800 0.00000000 1.0
Cr Cr20 1 0.00000000 0.83363100 0.50000000 1.0
Cr Cr21 1 0.76100100 0.40975700 0.00000000 1.0
Cr Cr22 1 0.23899900 0.40975700 0.00000000 1.0
Cr Cr23 1 0.00000000 0.17186800 0.00000000 1.0
|
622 | 46 |
mp-20784
| -1.346141 | 0 |
Ta3PbS6
| 0 |
['Pb', 'S', 'Ta']
|
# generated using pymatgen
data_Ta3PbS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82138946
_cell_length_b 5.82138946
_cell_length_c 15.06039900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999385
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3PbS6
_chemical_formula_sum 'Ta6 Pb2 S12'
_cell_volume 441.99814510
_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 0.00000000 0.00000000 0.25000000 1
Ta Ta1 1 0.00000000 0.00000000 0.75000000 1
Ta Ta2 1 0.33333300 0.66666700 0.25000000 1
Ta Ta3 1 0.66666700 0.33333300 0.75000000 1
Ta Ta4 1 0.66666700 0.33333300 0.25000000 1
Ta Ta5 1 0.33333300 0.66666700 0.75000000 1
Pb Pb6 1 0.00000000 0.00000000 0.50000000 1
Pb Pb7 1 0.00000000 0.00000000 0.00000000 1
S S8 1 0.33627700 0.00000000 0.14671400 1
S S9 1 0.00000000 0.33627700 0.14671400 1
S S10 1 0.66372300 0.66372300 0.14671400 1
S S11 1 0.33627700 0.33627700 0.64671400 1
S S12 1 0.66372300 0.66372300 0.35328600 1
S S13 1 0.66372300 0.00000000 0.64671400 1
S S14 1 0.00000000 0.66372300 0.64671400 1
S S15 1 0.00000000 0.66372300 0.85328600 1
S S16 1 0.33627700 0.33627700 0.85328600 1
S S17 1 0.00000000 0.33627700 0.35328600 1
S S18 1 0.33627700 0.00000000 0.35328600 1
S S19 1 0.66372300 0.00000000 0.85328600 1
| 193 | 193 |
# generated using pymatgen
data_Ta3PbS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82138946
_cell_length_b 5.82138946
_cell_length_c 15.06039900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3PbS6
_chemical_formula_sum 'Ta6 Pb2 S12'
_cell_volume 441.99811793
_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 0.00000000 0.00000000 0.25000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.75000000 1.0
Ta Ta2 1 0.33333333 0.66666667 0.25000000 1.0
Ta Ta3 1 0.66666667 0.33333333 0.75000000 1.0
Ta Ta4 1 0.66666667 0.33333333 0.25000000 1.0
Ta Ta5 1 0.33333333 0.66666667 0.75000000 1.0
Pb Pb6 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb7 1 0.00000000 0.00000000 0.00000000 1.0
S S8 1 0.33627700 0.00000000 0.14671400 1.0
S S9 1 0.00000000 0.33627700 0.14671400 1.0
S S10 1 0.66372300 0.66372300 0.14671400 1.0
S S11 1 0.33627700 0.33627700 0.64671400 1.0
S S12 1 0.66372300 0.66372300 0.35328600 1.0
S S13 1 0.66372300 0.00000000 0.64671400 1.0
S S14 1 0.00000000 0.66372300 0.64671400 1.0
S S15 1 0.00000000 0.66372300 0.85328600 1.0
S S16 1 0.33627700 0.33627700 0.85328600 1.0
S S17 1 0.00000000 0.33627700 0.35328600 1.0
S S18 1 0.33627700 0.00000000 0.35328600 1.0
S S19 1 0.66372300 0.00000000 0.85328600 1.0
|
623 | 5,252 |
mp-15637
| -2.107749 | 0 |
ZnRhF6
| 0 |
['Zn', 'Rh', 'F']
|
# generated using pymatgen
data_ZnRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48302491
_cell_length_b 5.48302491
_cell_length_c 5.48302448
_cell_angle_alpha 55.69597700
_cell_angle_beta 55.69597700
_cell_angle_gamma 55.69597762
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnRhF6
_chemical_formula_sum 'Zn1 Rh1 F6'
_cell_volume 104.92093310
_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 0.50000000 0.50000000 0.50000000 1
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.10564800 0.38006900 0.75958200 1
F F3 1 0.75958200 0.10564800 0.38006900 1
F F4 1 0.61993100 0.24041800 0.89435200 1
F F5 1 0.24041800 0.89435200 0.61993100 1
F F6 1 0.89435200 0.61993100 0.24041800 1
F F7 1 0.38006900 0.75958200 0.10564800 1
| 148 | 148 |
# generated using pymatgen
data_ZnRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12254187
_cell_length_b 5.12254187
_cell_length_c 13.85101949
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnRhF6
_chemical_formula_sum 'Zn3 Rh3 F18'
_cell_volume 314.76280442
_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
Zn Zn0 1 0.33333333 0.66666667 0.16666667 1.0
Zn Zn1 1 1.00000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.66666667 0.33333333 0.83333333 1.0
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh4 1 0.66666667 0.33333333 0.33333333 1.0
Rh Rh5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.02388167 0.32218433 0.08176633 1.0
F F7 1 0.67781567 0.70169733 0.08176633 1.0
F F8 1 0.36836400 0.35721500 0.25156700 1.0
F F9 1 0.98885100 0.63163600 0.25156700 1.0
F F10 1 0.64278500 0.01114900 0.25156700 1.0
F F11 1 0.29830267 0.97611833 0.08176633 1.0
F F12 1 0.69054833 0.65551767 0.41509967 1.0
F F13 1 0.34448233 0.03503067 0.41509967 1.0
F F14 1 0.03503067 0.69054833 0.58490033 1.0
F F15 1 0.65551767 0.96496933 0.58490033 1.0
F F16 1 0.30945167 0.34448233 0.58490033 1.0
F F17 1 0.96496933 0.30945167 0.41509967 1.0
F F18 1 0.35721500 0.98885100 0.74843300 1.0
F F19 1 0.01114900 0.36836400 0.74843300 1.0
F F20 1 0.70169733 0.02388167 0.91823367 1.0
F F21 1 0.32218433 0.29830267 0.91823367 1.0
F F22 1 0.97611833 0.67781567 0.91823367 1.0
F F23 1 0.63163600 0.64278500 0.74843300 1.0
|
624 | 35,661 |
mp-1208362
| -0.357508 | 0 |
TbNiSn4
| 0.03624 |
['Ni', 'Sn', 'Tb']
|
# generated using pymatgen
data_TbNiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.36594541
_cell_length_b 14.36594541
_cell_length_c 4.52590100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 162.26277905
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNiSn4
_chemical_formula_sum 'Tb2 Ni2 Sn8'
_cell_volume 284.56227561
_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 0.80662700 0.19337300 0.50000000 1
Tb Tb1 1 0.19337300 0.80662700 0.50000000 1
Ni Ni2 1 0.55137300 0.44862700 0.00000000 1
Ni Ni3 1 0.44862700 0.55137300 0.00000000 1
Sn Sn4 1 0.60874500 0.39125500 0.50000000 1
Sn Sn5 1 0.39125500 0.60874500 0.50000000 1
Sn Sn6 1 0.71400400 0.28599600 0.00000000 1
Sn Sn7 1 0.28599600 0.71400400 0.00000000 1
Sn Sn8 1 0.89053700 0.10946300 0.00000000 1
Sn Sn9 1 0.10946300 0.89053700 0.00000000 1
Sn Sn10 1 0.00000000 0.00000000 0.00000000 1
Sn Sn11 1 0.50000000 0.50000000 0.50000000 1
| 65 | 65 |
# generated using pymatgen
data_TbNiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42957000
_cell_length_b 28.38838600
_cell_length_c 4.52590100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNiSn4
_chemical_formula_sum 'Tb4 Ni4 Sn16'
_cell_volume 569.12455124
_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
Tb Tb0 1 0.50000000 0.69337300 0.50000000 1.0
Tb Tb1 1 0.00000000 0.80662700 0.50000000 1.0
Tb Tb2 1 0.00000000 0.19337300 0.50000000 1.0
Tb Tb3 1 0.50000000 0.30662700 0.50000000 1.0
Ni Ni4 1 0.50000000 0.94862700 0.00000000 1.0
Ni Ni5 1 0.00000000 0.55137300 0.00000000 1.0
Ni Ni6 1 0.00000000 0.44862700 0.00000000 1.0
Ni Ni7 1 0.50000000 0.05137300 0.00000000 1.0
Sn Sn8 1 0.50000000 0.89125500 0.50000000 1.0
Sn Sn9 1 0.00000000 0.60874500 0.50000000 1.0
Sn Sn10 1 0.50000000 0.78599600 0.00000000 1.0
Sn Sn11 1 0.00000000 0.71400400 0.00000000 1.0
Sn Sn12 1 0.50000000 0.60946300 0.00000000 1.0
Sn Sn13 1 0.00000000 0.89053700 0.00000000 1.0
Sn Sn14 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn15 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn16 1 0.00000000 0.39125500 0.50000000 1.0
Sn Sn17 1 0.50000000 0.10874500 0.50000000 1.0
Sn Sn18 1 0.00000000 0.28599600 0.00000000 1.0
Sn Sn19 1 0.50000000 0.21400400 0.00000000 1.0
Sn Sn20 1 0.00000000 0.10946300 0.00000000 1.0
Sn Sn21 1 0.50000000 0.39053700 0.00000000 1.0
Sn Sn22 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn23 1 0.00000000 0.50000000 0.50000000 1.0
|
625 | 33,661 |
mp-1208877
| -2.654352 | 0 |
Sr2EuTa(CuO4)2
| 0.029111 |
['Cu', 'Eu', 'O', 'Sr', 'Ta']
|
# generated using pymatgen
data_Sr2EuTa(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94372200
_cell_length_b 3.94372200
_cell_length_c 11.78166100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2EuTa(CuO4)2
_chemical_formula_sum 'Sr2 Eu1 Ta1 Cu2 O8'
_cell_volume 183.23950449
_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 0.20023200 1
Sr Sr1 1 0.50000000 0.50000000 0.79976800 1
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.00000000 0.00000000 0.35571100 1
Cu Cu5 1 0.00000000 0.00000000 0.64428900 1
O O6 1 0.00000000 0.00000000 0.16836900 1
O O7 1 0.00000000 0.00000000 0.83163100 1
O O8 1 0.00000000 0.50000000 0.00000000 1
O O9 1 0.50000000 0.00000000 0.00000000 1
O O10 1 0.00000000 0.50000000 0.36741100 1
O O11 1 0.00000000 0.50000000 0.63258900 1
O O12 1 0.50000000 0.00000000 0.36741100 1
O O13 1 0.50000000 0.00000000 0.63258900 1
| 123 | 123 |
# generated using pymatgen
data_Sr2EuTa(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94372200
_cell_length_b 3.94372200
_cell_length_c 11.78166100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2EuTa(CuO4)2
_chemical_formula_sum 'Sr2 Eu1 Ta1 Cu2 O8'
_cell_volume 183.23950449
_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 0.20023200 1.0
Sr Sr1 1 0.50000000 0.50000000 0.79976800 1.0
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.35571100 1.0
Cu Cu5 1 0.00000000 0.00000000 0.64428900 1.0
O O6 1 0.00000000 0.00000000 0.16836900 1.0
O O7 1 0.00000000 0.00000000 0.83163100 1.0
O O8 1 0.00000000 0.50000000 0.00000000 1.0
O O9 1 0.50000000 0.00000000 0.00000000 1.0
O O10 1 0.00000000 0.50000000 0.36741100 1.0
O O11 1 0.00000000 0.50000000 0.63258900 1.0
O O12 1 0.50000000 0.00000000 0.36741100 1.0
O O13 1 0.50000000 0.00000000 0.63258900 1.0
|
626 | 35,566 |
mp-1111579
| -2.812652 | 4.2661 |
K2TlGaF6
| 0.036166 |
['F', 'Ga', 'K', 'Tl']
|
# generated using pymatgen
data_K2TlGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43777732
_cell_length_b 6.43777732
_cell_length_c 6.43777732
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TlGaF6
_chemical_formula_sum 'K2 Tl1 Ga1 F6'
_cell_volume 188.66565781
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78836400 0.21163600 0.21163600 1
F F5 1 0.21163600 0.21163600 0.78836400 1
F F6 1 0.21163600 0.78836400 0.78836400 1
F F7 1 0.21163600 0.78836400 0.21163600 1
F F8 1 0.78836400 0.21163600 0.78836400 1
F F9 1 0.78836400 0.78836400 0.21163600 1
| 225 | 225 |
# generated using pymatgen
data_K2TlGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10439200
_cell_length_b 9.10439200
_cell_length_c 9.10439200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TlGaF6
_chemical_formula_sum 'K8 Tl4 Ga4 F24'
_cell_volume 754.66263063
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21163600 0.00000000 1.0
F F17 1 0.71163600 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78836400 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71163600 1.0
F F20 1 0.00000000 0.50000000 0.28836400 1.0
F F21 1 0.78836400 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71163600 0.50000000 1.0
F F23 1 0.71163600 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28836400 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21163600 1.0
F F26 1 0.00000000 0.00000000 0.78836400 1.0
F F27 1 0.78836400 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21163600 0.50000000 1.0
F F29 1 0.21163600 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78836400 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21163600 1.0
F F32 1 0.50000000 0.50000000 0.78836400 1.0
F F33 1 0.28836400 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71163600 0.00000000 1.0
F F35 1 0.21163600 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28836400 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71163600 1.0
F F38 1 0.50000000 0.00000000 0.28836400 1.0
F F39 1 0.28836400 0.50000000 0.00000000 1.0
|
627 | 9,857 |
mp-541771
| -0.322098 | 0.479 |
Bi4RuI2
| 0 |
['Bi', 'I', 'Ru']
|
# generated using pymatgen
data_Bi4RuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46095549
_cell_length_b 9.46095549
_cell_length_c 9.46095549
_cell_angle_alpha 97.60273115
_cell_angle_beta 97.60273115
_cell_angle_gamma 137.34041105
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi4RuI2
_chemical_formula_sum 'Bi8 Ru2 I4'
_cell_volume 534.55040667
_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
Bi Bi0 1 0.16234100 0.94170900 0.10405100 1
Bi Bi1 1 0.05829100 0.16234100 0.22063200 1
Bi Bi2 1 0.94170900 0.83765900 0.77936800 1
Bi Bi3 1 0.83765900 0.05829100 0.89594900 1
Bi Bi4 1 0.58519700 0.32769500 0.91289200 1
Bi Bi5 1 0.67230500 0.58519700 0.25750200 1
Bi Bi6 1 0.32769500 0.41480300 0.74249800 1
Bi Bi7 1 0.41480300 0.67230500 0.08710800 1
Ru Ru8 1 0.29047800 0.29047800 0.00000000 1
Ru Ru9 1 0.70952200 0.70952200 0.00000000 1
I I10 1 0.83723400 0.38432700 0.22156100 1
I I11 1 0.61567300 0.83723400 0.45290700 1
I I12 1 0.38432700 0.16276600 0.54709300 1
I I13 1 0.16276600 0.61567300 0.77843900 1
| 87 | 87 |
# generated using pymatgen
data_Bi4RuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.46332400
_cell_length_b 12.46332400
_cell_length_c 6.88257400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi4RuI2
_chemical_formula_sum 'Bi16 Ru4 I8'
_cell_volume 1069.10081322
_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
Bi Bi0 1 0.44170950 0.66234150 0.50000000 1.0
Bi Bi1 1 0.16234150 0.05829050 0.00000000 1.0
Bi Bi2 1 0.83765850 0.94170950 0.00000000 1.0
Bi Bi3 1 0.55829050 0.33765850 0.50000000 1.0
Bi Bi4 1 0.82769500 0.08519700 0.50000000 1.0
Bi Bi5 1 0.58519700 0.67230500 0.00000000 1.0
Bi Bi6 1 0.41480300 0.32769500 0.00000000 1.0
Bi Bi7 1 0.17230500 0.91480300 0.50000000 1.0
Bi Bi8 1 0.94170950 0.16234150 0.00000000 1.0
Bi Bi9 1 0.66234150 0.55829050 0.50000000 1.0
Bi Bi10 1 0.33765850 0.44170950 0.50000000 1.0
Bi Bi11 1 0.05829050 0.83765850 0.00000000 1.0
Bi Bi12 1 0.32769500 0.58519700 0.00000000 1.0
Bi Bi13 1 0.08519700 0.17230500 0.50000000 1.0
Bi Bi14 1 0.91480300 0.82769500 0.50000000 1.0
Bi Bi15 1 0.67230500 0.41480300 0.00000000 1.0
Ru Ru16 1 0.00000000 0.00000000 0.70952200 1.0
Ru Ru17 1 0.00000000 0.00000000 0.29047800 1.0
Ru Ru18 1 0.50000000 0.50000000 0.20952200 1.0
Ru Ru19 1 0.50000000 0.50000000 0.79047800 1.0
I I20 1 0.38432700 0.83723400 0.00000000 1.0
I I21 1 0.33723400 0.11567300 0.50000000 1.0
I I22 1 0.66276600 0.88432700 0.50000000 1.0
I I23 1 0.61567300 0.16276600 0.00000000 1.0
I I24 1 0.88432700 0.33723400 0.50000000 1.0
I I25 1 0.83723400 0.61567300 0.00000000 1.0
I I26 1 0.16276600 0.38432700 0.00000000 1.0
I I27 1 0.11567300 0.66276600 0.50000000 1.0
|
628 | 8,782 |
mp-21194
| -0.668866 | 0 |
NdGeRu
| 0 |
['Nd', 'Ge', 'Ru']
|
# generated using pymatgen
data_NdGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31684000
_cell_length_b 4.31684000
_cell_length_c 6.90099200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdGeRu
_chemical_formula_sum 'Nd2 Ge2 Ru2'
_cell_volume 128.60072837
_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 0.00000000 0.50000000 0.31379400 1
Nd Nd1 1 0.50000000 0.00000000 0.68620600 1
Ge Ge2 1 0.00000000 0.50000000 0.80774000 1
Ge Ge3 1 0.50000000 0.00000000 0.19226000 1
Ru Ru4 1 0.00000000 0.00000000 0.00000000 1
Ru Ru5 1 0.50000000 0.50000000 0.00000000 1
| 129 | 129 |
# generated using pymatgen
data_NdGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31684000
_cell_length_b 4.31684000
_cell_length_c 6.90099200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdGeRu
_chemical_formula_sum 'Nd2 Ge2 Ru2'
_cell_volume 128.60072837
_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 0.00000000 0.50000000 0.31379400 1.0
Nd Nd1 1 0.50000000 0.00000000 0.68620600 1.0
Ge Ge2 1 0.00000000 0.50000000 0.80774000 1.0
Ge Ge3 1 0.50000000 0.00000000 0.19226000 1.0
Ru Ru4 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru5 1 0.50000000 0.50000000 0.00000000 1.0
|
629 | 9,520 |
mp-1071627
| -0.541733 | 0 |
LaSiNi4
| 0 |
['La', 'Ni', 'Si']
|
# generated using pymatgen
data_LaSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91997139
_cell_length_b 4.91997192
_cell_length_c 3.96935000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.70749781
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSiNi4
_chemical_formula_sum 'La1 Si1 Ni4'
_cell_volume 86.57233975
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.50000000 0.50000000 0.50000000 1
Ni Ni2 1 0.34349200 0.65650800 0.00000000 1
Ni Ni3 1 0.65650800 0.34349200 0.00000000 1
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
| 65 | 65 |
# generated using pymatgen
data_LaSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23565900
_cell_length_b 8.33140800
_cell_length_c 3.96935000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSiNi4
_chemical_formula_sum 'La2 Si2 Ni8'
_cell_volume 173.14467935
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.00000000 1.0
Si Si2 1 0.50000000 0.00000000 0.50000000 1.0
Si Si3 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.15650800 0.00000000 1.0
Ni Ni5 1 0.50000000 0.84349200 0.00000000 1.0
Ni Ni6 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni7 1 0.25000000 0.25000000 0.50000000 1.0
Ni Ni8 1 0.00000000 0.65650800 0.00000000 1.0
Ni Ni9 1 0.00000000 0.34349200 0.00000000 1.0
Ni Ni10 1 0.75000000 0.25000000 0.50000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.50000000 1.0
|
630 | 2,519 |
mp-1054
| -0.307484 | 0 |
ErTl
| 0 |
['Er', 'Tl']
|
# generated using pymatgen
data_ErTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52703000
_cell_length_b 3.52703000
_cell_length_c 4.29495200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTl
_chemical_formula_sum 'Er1 Tl1'
_cell_volume 53.42894785
_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 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
| 123 | 123 |
# generated using pymatgen
data_ErTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52703000
_cell_length_b 3.52703000
_cell_length_c 4.29495200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTl
_chemical_formula_sum 'Er1 Tl1'
_cell_volume 53.42894785
_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 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
|
631 | 33,687 |
mp-1216594
| -0.61249 | 0 |
TmCuSi
| 0.028859 |
['Cu', 'Si', 'Tm']
|
# generated using pymatgen
data_TmCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61147400
_cell_length_b 4.12359796
_cell_length_c 4.12559673
_cell_angle_alpha 119.97625173
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCuSi
_chemical_formula_sum 'Tm1 Cu1 Si1'
_cell_volume 53.22088502
_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 0.99989100 0.00003400 1
Cu Cu1 1 0.50000000 0.33345400 0.66705100 1
Si Si2 1 0.50000000 0.66655500 0.33291500 1
| 187 | 187 |
# generated using pymatgen
data_TmCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12459734
_cell_length_b 4.12459734
_cell_length_c 3.61147400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCuSi
_chemical_formula_sum 'Tm1 Cu1 Si1'
_cell_volume 53.20815991
_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 0.33333333 0.66666667 0.00000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
|
632 | 2,012 |
mp-1025223
| -0.393848 | 0 |
Hf4Al3
| 0 |
['Hf', 'Al']
|
# generated using pymatgen
data_Hf4Al3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35945683
_cell_length_b 5.35945683
_cell_length_c 5.41736300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001019
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4Al3
_chemical_formula_sum 'Hf4 Al3'
_cell_volume 134.75971312
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.25875700 1
Hf Hf1 1 0.00000000 0.00000000 0.74124300 1
Hf Hf2 1 0.33333300 0.66666700 0.50000000 1
Hf Hf3 1 0.66666700 0.33333300 0.50000000 1
Al Al4 1 0.50000000 0.00000000 0.00000000 1
Al Al5 1 0.00000000 0.50000000 0.00000000 1
Al Al6 1 0.50000000 0.50000000 0.00000000 1
| 191 | 191 |
# generated using pymatgen
data_Hf4Al3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35945683
_cell_length_b 5.35945683
_cell_length_c 5.41736300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4Al3
_chemical_formula_sum 'Hf4 Al3'
_cell_volume 134.75972717
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.25875700 1.0
Hf Hf1 1 0.00000000 0.00000000 0.74124300 1.0
Hf Hf2 1 0.33333333 0.66666667 0.50000000 1.0
Hf Hf3 1 0.66666667 0.33333333 0.50000000 1.0
Al Al4 1 0.50000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.50000000 0.00000000 1.0
Al Al6 1 0.50000000 0.50000000 0.00000000 1.0
|
633 | 25,222 |
mp-1221728
| -0.293994 | 0 |
MnCrPt6
| 0.008187 |
['Cr', 'Mn', 'Pt']
|
# generated using pymatgen
data_MnCrPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93681000
_cell_length_b 3.93681000
_cell_length_c 7.82640300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCrPt6
_chemical_formula_sum 'Mn1 Cr1 Pt6'
_cell_volume 121.29729540
_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 0.50000000 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1
Pt Pt4 1 0.50000000 0.00000000 0.24819100 1
Pt Pt5 1 0.50000000 0.00000000 0.75180900 1
Pt Pt6 1 0.00000000 0.50000000 0.24819100 1
Pt Pt7 1 0.00000000 0.50000000 0.75180900 1
| 123 | 123 |
# generated using pymatgen
data_MnCrPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93681000
_cell_length_b 3.93681000
_cell_length_c 7.82640300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCrPt6
_chemical_formula_sum 'Mn1 Cr1 Pt6'
_cell_volume 121.29729540
_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 0.50000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt4 1 0.50000000 0.00000000 0.24819100 1.0
Pt Pt5 1 0.50000000 0.00000000 0.75180900 1.0
Pt Pt6 1 0.00000000 0.50000000 0.24819100 1.0
Pt Pt7 1 0.00000000 0.50000000 0.75180900 1.0
|
634 | 7,092 |
mp-11393
| -0.363218 | 0 |
Nb3Ga2
| 0 |
['Nb', 'Ga']
|
# generated using pymatgen
data_Nb3Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95252000
_cell_length_b 6.95252000
_cell_length_c 3.53096300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Ga2
_chemical_formula_sum 'Nb6 Ga4'
_cell_volume 170.67804530
_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
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.50000000 0.50000000 0.00000000 1
Nb Nb2 1 0.67546500 0.17546500 0.50000000 1
Nb Nb3 1 0.17546500 0.32453500 0.50000000 1
Nb Nb4 1 0.82453500 0.67546500 0.50000000 1
Nb Nb5 1 0.32453500 0.82453500 0.50000000 1
Ga Ga6 1 0.87395000 0.37395000 0.00000000 1
Ga Ga7 1 0.37395000 0.12605000 0.00000000 1
Ga Ga8 1 0.62605000 0.87395000 0.00000000 1
Ga Ga9 1 0.12605000 0.62605000 0.00000000 1
| 127 | 127 |
# generated using pymatgen
data_Nb3Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95252000
_cell_length_b 6.95252000
_cell_length_c 3.53096300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Ga2
_chemical_formula_sum 'Nb6 Ga4'
_cell_volume 170.67804530
_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
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb2 1 0.17546500 0.67546500 0.50000000 1.0
Nb Nb3 1 0.32453500 0.17546500 0.50000000 1.0
Nb Nb4 1 0.67546500 0.82453500 0.50000000 1.0
Nb Nb5 1 0.82453500 0.32453500 0.50000000 1.0
Ga Ga6 1 0.37395000 0.87395000 0.00000000 1.0
Ga Ga7 1 0.12605000 0.37395000 0.00000000 1.0
Ga Ga8 1 0.87395000 0.62605000 0.00000000 1.0
Ga Ga9 1 0.62605000 0.12605000 0.00000000 1.0
|
635 | 38,414 |
mp-755829
| -2.227707 | 3.6455 |
BSbO3
| 0.047189 |
['B', 'O', 'Sb']
|
# generated using pymatgen
data_BSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02064034
_cell_length_b 5.02064034
_cell_length_c 13.02491185
_cell_angle_alpha 82.23303087
_cell_angle_beta 82.23303087
_cell_angle_gamma 102.27836135
_symmetry_Int_Tables_number 1
_chemical_formula_structural BSbO3
_chemical_formula_sum 'B4 Sb4 O12'
_cell_volume 313.27662354
_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 0.93753100 0.34357500 0.35280200 1
B B1 1 0.65642500 0.06246900 0.14719800 1
B B2 1 0.34357500 0.93753100 0.85280200 1
B B3 1 0.06246900 0.65642500 0.64719800 1
Sb Sb4 1 0.66707800 0.01472500 0.62841500 1
Sb Sb5 1 0.01472500 0.66707800 0.12841500 1
Sb Sb6 1 0.33292200 0.98527500 0.37158500 1
Sb Sb7 1 0.98527500 0.33292200 0.87158500 1
O O8 1 0.87281700 0.28458100 0.09676000 1
O O9 1 0.71541900 0.12718300 0.40324000 1
O O10 1 0.89800800 0.56257000 0.28574300 1
O O11 1 0.43743000 0.10199200 0.21425700 1
O O12 1 0.79861100 0.66322400 0.62585600 1
O O13 1 0.66322400 0.79861100 0.12585600 1
O O14 1 0.33677600 0.20138900 0.87414400 1
O O15 1 0.20138900 0.33677600 0.37414400 1
O O16 1 0.56257000 0.89800800 0.78574300 1
O O17 1 0.10199200 0.43743000 0.71425700 1
O O18 1 0.28458100 0.87281700 0.59676000 1
O O19 1 0.12718300 0.71541900 0.90324000 1
| 15 | 15 |
# generated using pymatgen
data_BSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30020800
_cell_length_b 7.81886800
_cell_length_c 13.02491185
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.43860351
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BSbO3
_chemical_formula_sum 'B8 Sb8 O24'
_cell_volume 626.55324756
_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
B B0 1 0.64055300 0.70302200 0.64719800 1.0
B B1 1 0.35944700 0.70302200 0.85280200 1.0
B B2 1 0.64055300 0.29697800 0.14719800 1.0
B B3 1 0.35944700 0.29697800 0.35280200 1.0
B B4 1 0.14055300 0.20302200 0.64719800 1.0
B B5 1 0.85944700 0.20302200 0.85280200 1.0
B B6 1 0.14055300 0.79697800 0.14719800 1.0
B B7 1 0.85944700 0.79697800 0.35280200 1.0
Sb Sb8 1 0.34090150 0.67382350 0.37158500 1.0
Sb Sb9 1 0.34090150 0.32617650 0.87158500 1.0
Sb Sb10 1 0.65909850 0.32617650 0.62841500 1.0
Sb Sb11 1 0.65909850 0.67382350 0.12841500 1.0
Sb Sb12 1 0.84090150 0.17382350 0.37158500 1.0
Sb Sb13 1 0.84090150 0.82617650 0.87158500 1.0
Sb Sb14 1 0.15909850 0.82617650 0.62841500 1.0
Sb Sb15 1 0.15909850 0.17382350 0.12841500 1.0
O O16 1 0.57869900 0.70588200 0.90324000 1.0
O O17 1 0.42130100 0.70588200 0.59676000 1.0
O O18 1 0.73028900 0.83228100 0.71425700 1.0
O O19 1 0.26971100 0.83228100 0.78574300 1.0
O O20 1 0.73091750 0.93230650 0.37414400 1.0
O O21 1 0.73091750 0.06769350 0.87414400 1.0
O O22 1 0.26908250 0.93230650 0.12585600 1.0
O O23 1 0.26908250 0.06769350 0.62585600 1.0
O O24 1 0.73028900 0.16771900 0.21425700 1.0
O O25 1 0.26971100 0.16771900 0.28574300 1.0
O O26 1 0.57869900 0.29411800 0.40324000 1.0
O O27 1 0.42130100 0.29411800 0.09676000 1.0
O O28 1 0.07869900 0.20588200 0.90324000 1.0
O O29 1 0.92130100 0.20588200 0.59676000 1.0
O O30 1 0.23028900 0.33228100 0.71425700 1.0
O O31 1 0.76971100 0.33228100 0.78574300 1.0
O O32 1 0.23091750 0.43230650 0.37414400 1.0
O O33 1 0.23091750 0.56769350 0.87414400 1.0
O O34 1 0.76908250 0.43230650 0.12585600 1.0
O O35 1 0.76908250 0.56769350 0.62585600 1.0
O O36 1 0.23028900 0.66771900 0.21425700 1.0
O O37 1 0.76971100 0.66771900 0.28574300 1.0
O O38 1 0.07869900 0.79411800 0.40324000 1.0
O O39 1 0.92130100 0.79411800 0.09676000 1.0
|
636 | 41,953 |
mp-774146
| -1.538815 | 0.9203 |
W(BrO)2
| 0.062601 |
['W', 'Br', 'O']
|
# generated using pymatgen
data_W(BrO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86961900
_cell_length_b 7.70784700
_cell_length_c 8.82386200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W(BrO)2
_chemical_formula_sum 'W2 Br4 O4'
_cell_volume 263.18431286
_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
W W0 1 0.02502000 0.97290100 0.00000000 1
W W1 1 0.97498000 0.47290100 0.00000000 1
Br Br2 1 0.99577000 0.95919500 0.71740400 1
Br Br3 1 0.99577000 0.95919500 0.28259600 1
Br Br4 1 0.00423000 0.45919500 0.71740400 1
Br Br5 1 0.00423000 0.45919500 0.28259600 1
O O6 1 0.50733600 0.96863400 0.00000000 1
O O7 1 0.99813400 0.71719500 0.00000000 1
O O8 1 0.49266400 0.46863400 0.00000000 1
O O9 1 0.00186600 0.21719500 0.00000000 1
| 26 | 26 |
# generated using pymatgen
data_W(BrO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86961900
_cell_length_b 7.70784700
_cell_length_c 8.82386200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W(BrO)2
_chemical_formula_sum 'W2 Br4 O4'
_cell_volume 263.18431286
_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
W W0 1 0.02502000 0.97290100 0.00000000 1.0
W W1 1 0.97498000 0.47290100 0.00000000 1.0
Br Br2 1 0.99577000 0.95919500 0.71740400 1.0
Br Br3 1 0.99577000 0.95919500 0.28259600 1.0
Br Br4 1 0.00423000 0.45919500 0.71740400 1.0
Br Br5 1 0.00423000 0.45919500 0.28259600 1.0
O O6 1 0.50733600 0.96863400 0.00000000 1.0
O O7 1 0.99813400 0.71719500 0.00000000 1.0
O O8 1 0.49266400 0.46863400 0.00000000 1.0
O O9 1 0.00186600 0.21719500 0.00000000 1.0
|
637 | 14,322 |
mp-2858
| -3.813617 | 3.5401 |
ZrO2
| 0 |
['Zr', 'O']
|
# generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26846000
_cell_length_b 5.23364900
_cell_length_c 5.41847594
_cell_angle_alpha 79.94515445
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrO2
_chemical_formula_sum 'Zr4 O8'
_cell_volume 147.11040125
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.04418000 0.27598100 0.78974400 1
Zr Zr1 1 0.45582000 0.27598100 0.28974400 1
Zr Zr2 1 0.54418000 0.72401900 0.71025600 1
Zr Zr3 1 0.95582000 0.72401900 0.21025600 1
O O4 1 0.81982200 0.93898500 0.85461300 1
O O5 1 0.68017800 0.93898500 0.35461300 1
O O6 1 0.74432600 0.45299000 0.02193600 1
O O7 1 0.24432600 0.54701000 0.47806400 1
O O8 1 0.75567400 0.45299000 0.52193600 1
O O9 1 0.25567400 0.54701000 0.97806400 1
O O10 1 0.31982200 0.06101500 0.64538700 1
O O11 1 0.18017800 0.06101500 0.14538700 1
| 14 | 14 |
# generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23364900
_cell_length_b 5.26846000
_cell_length_c 5.41847594
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.05484555
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrO2
_chemical_formula_sum 'Zr4 O8'
_cell_volume 147.11040124
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.27598100 0.95582000 0.21025600 1.0
Zr Zr1 1 0.27598100 0.54418000 0.71025600 1.0
Zr Zr2 1 0.72401900 0.45582000 0.28974400 1.0
Zr Zr3 1 0.72401900 0.04418000 0.78974400 1.0
O O4 1 0.93898500 0.18017800 0.14538700 1.0
O O5 1 0.93898500 0.31982200 0.64538700 1.0
O O6 1 0.45299000 0.25567400 0.97806400 1.0
O O7 1 0.54701000 0.75567400 0.52193600 1.0
O O8 1 0.45299000 0.24432600 0.47806400 1.0
O O9 1 0.54701000 0.74432600 0.02193600 1.0
O O10 1 0.06101500 0.68017800 0.35461300 1.0
O O11 1 0.06101500 0.81982200 0.85461300 1.0
|
638 | 28,392 |
mp-567670
| -0.465075 | 0 |
Ho3(AgSn)4
| 0.013918 |
['Ag', 'Ho', 'Sn']
|
# generated using pymatgen
data_Ho3(AgSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79485739
_cell_length_b 8.79485739
_cell_length_c 8.79485739
_cell_angle_alpha 149.87073672
_cell_angle_beta 130.24252914
_cell_angle_gamma 59.27489531
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3(AgSn)4
_chemical_formula_sum 'Ho3 Ag4 Sn4'
_cell_volume 258.60931059
_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 0.37340800 0.87340800 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Ho Ho2 1 0.62659200 0.12659200 0.50000000 1
Ag Ag3 1 0.97367500 0.67192800 0.30174700 1
Ag Ag4 1 0.02632500 0.32807200 0.69825300 1
Ag Ag5 1 0.37018100 0.67192800 0.69825300 1
Ag Ag6 1 0.62981900 0.32807200 0.30174700 1
Sn Sn7 1 0.69722800 0.50000000 0.19722800 1
Sn Sn8 1 0.30277200 0.50000000 0.80277200 1
Sn Sn9 1 0.21514600 0.21514600 0.00000000 1
Sn Sn10 1 0.78485400 0.78485400 0.00000000 1
| 71 | 71 |
# generated using pymatgen
data_Ho3(AgSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57171600
_cell_length_b 7.39997800
_cell_length_c 15.28848601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3(AgSn)4
_chemical_formula_sum 'Ho6 Ag8 Sn8'
_cell_volume 517.21862187
_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 0.12659200 1.0
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.37340800 1.0
Ho Ho3 1 0.50000000 0.00000000 0.62659200 1.0
Ho Ho4 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho5 1 0.00000000 0.50000000 0.87340800 1.0
Ag Ag6 1 0.00000000 0.30174700 0.32807200 1.0
Ag Ag7 1 0.50000000 0.19825300 0.17192800 1.0
Ag Ag8 1 0.00000000 0.69825300 0.32807200 1.0
Ag Ag9 1 0.50000000 0.80174700 0.17192800 1.0
Ag Ag10 1 0.50000000 0.80174700 0.82807200 1.0
Ag Ag11 1 0.00000000 0.69825300 0.67192800 1.0
Ag Ag12 1 0.50000000 0.19825300 0.82807200 1.0
Ag Ag13 1 0.00000000 0.30174700 0.67192800 1.0
Sn Sn14 1 0.50000000 0.69722800 0.00000000 1.0
Sn Sn15 1 0.50000000 0.30277200 0.00000000 1.0
Sn Sn16 1 0.50000000 0.50000000 0.28485400 1.0
Sn Sn17 1 0.00000000 0.00000000 0.21514600 1.0
Sn Sn18 1 0.00000000 0.19722800 0.50000000 1.0
Sn Sn19 1 0.00000000 0.80277200 0.50000000 1.0
Sn Sn20 1 0.00000000 0.00000000 0.78485400 1.0
Sn Sn21 1 0.50000000 0.50000000 0.71514600 1.0
|
639 | 5,230 |
mp-13093
| -0.644175 | 0 |
La3Ni2Sn7
| 0 |
['La', 'Ni', 'Sn']
|
# generated using pymatgen
data_La3Ni2Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.09251740
_cell_length_b 14.09251740
_cell_length_c 4.65422600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.98305958
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ni2Sn7
_chemical_formula_sum 'La3 Ni2 Sn7'
_cell_volume 301.18912349
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.18434900 0.81565100 0.00000000 1
La La1 1 0.81565100 0.18434900 0.00000000 1
La La2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.37200900 0.62799100 0.50000000 1
Ni Ni4 1 0.62799100 0.37200900 0.50000000 1
Sn Sn5 1 0.08935000 0.91065000 0.50000000 1
Sn Sn6 1 0.91065000 0.08935000 0.50000000 1
Sn Sn7 1 0.28151000 0.71849000 0.50000000 1
Sn Sn8 1 0.71849000 0.28151000 0.50000000 1
Sn Sn9 1 0.00000000 0.00000000 0.00000000 1
Sn Sn10 1 0.58920800 0.41079200 0.00000000 1
Sn Sn11 1 0.41079200 0.58920800 0.00000000 1
| 65 | 65 |
# generated using pymatgen
data_La3Ni2Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65598200
_cell_length_b 27.79780600
_cell_length_c 4.65422600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ni2Sn7
_chemical_formula_sum 'La6 Ni4 Sn14'
_cell_volume 602.37824696
_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 0.50000000 0.31565100 0.00000000 1.0
La La1 1 0.00000000 0.18434900 0.00000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.00000000 0.81565100 0.00000000 1.0
La La4 1 0.50000000 0.68434900 0.00000000 1.0
La La5 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.12799100 0.50000000 1.0
Ni Ni7 1 0.00000000 0.37200900 0.50000000 1.0
Ni Ni8 1 0.00000000 0.62799100 0.50000000 1.0
Ni Ni9 1 0.50000000 0.87200900 0.50000000 1.0
Sn Sn10 1 0.50000000 0.41065000 0.50000000 1.0
Sn Sn11 1 0.00000000 0.08935000 0.50000000 1.0
Sn Sn12 1 0.50000000 0.21849000 0.50000000 1.0
Sn Sn13 1 0.00000000 0.28151000 0.50000000 1.0
Sn Sn14 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn15 1 0.00000000 0.41079200 0.00000000 1.0
Sn Sn16 1 0.50000000 0.08920800 0.00000000 1.0
Sn Sn17 1 0.00000000 0.91065000 0.50000000 1.0
Sn Sn18 1 0.50000000 0.58935000 0.50000000 1.0
Sn Sn19 1 0.00000000 0.71849000 0.50000000 1.0
Sn Sn20 1 0.50000000 0.78151000 0.50000000 1.0
Sn Sn21 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn22 1 0.50000000 0.91079200 0.00000000 1.0
Sn Sn23 1 0.00000000 0.58920800 0.00000000 1.0
|
640 | 42,078 |
mp-1113749
| -2.168841 | 1.5839 |
Rb2AgIrF6
| 0.063861 |
['Ag', 'F', 'Ir', 'Rb']
|
# generated using pymatgen
data_Rb2AgIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30427273
_cell_length_b 6.30427273
_cell_length_c 6.30427273
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgIrF6
_chemical_formula_sum 'Rb2 Ag1 Ir1 F6'
_cell_volume 177.16991699
_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
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77039000 0.22961000 0.22961000 1
F F5 1 0.22961000 0.22961000 0.77039000 1
F F6 1 0.22961000 0.77039000 0.77039000 1
F F7 1 0.22961000 0.77039000 0.22961000 1
F F8 1 0.77039000 0.22961000 0.77039000 1
F F9 1 0.77039000 0.77039000 0.22961000 1
| 225 | 225 |
# generated using pymatgen
data_Rb2AgIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91558800
_cell_length_b 8.91558800
_cell_length_c 8.91558800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgIrF6
_chemical_formula_sum 'Rb8 Ag4 Ir4 F24'
_cell_volume 708.67966691
_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
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.22961000 0.00000000 1.0
F F17 1 0.72961000 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.77039000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72961000 1.0
F F20 1 0.00000000 0.50000000 0.27039000 1.0
F F21 1 0.77039000 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72961000 0.50000000 1.0
F F23 1 0.72961000 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.27039000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22961000 1.0
F F26 1 0.00000000 0.00000000 0.77039000 1.0
F F27 1 0.77039000 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22961000 0.50000000 1.0
F F29 1 0.22961000 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.77039000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22961000 1.0
F F32 1 0.50000000 0.50000000 0.77039000 1.0
F F33 1 0.27039000 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72961000 0.00000000 1.0
F F35 1 0.22961000 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.27039000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72961000 1.0
F F38 1 0.50000000 0.00000000 0.27039000 1.0
F F39 1 0.27039000 0.50000000 0.00000000 1.0
|
641 | 35,007 |
mp-1027292
| -1.112826 | 0.8477 |
MoWSeS3
| 0.034045 |
['Mo', 'S', 'Se', 'W']
|
# generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22018747
_cell_length_b 3.22018747
_cell_length_c 36.33764900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998909
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoWSeS3
_chemical_formula_sum 'Mo2 W2 Se2 S6'
_cell_volume 326.32460153
_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
Mo Mo0 1 0.00000000 0.00000000 0.09392300 1
Mo Mo1 1 0.00000000 0.00000000 0.46967100 1
W W2 1 0.33333300 0.66666700 0.28179800 1
W W3 1 0.33333300 0.66666700 0.65755300 1
Se Se4 1 0.33333300 0.66666700 0.42259100 1
Se Se5 1 0.33333300 0.66666700 0.51671300 1
S S6 1 0.00000000 0.00000000 0.32475400 1
S S7 1 0.00000000 0.00000000 0.70053400 1
S S8 1 0.33333300 0.66666700 0.05108600 1
S S9 1 0.33333300 0.66666700 0.13674900 1
S S10 1 0.00000000 0.00000000 0.23880800 1
S S11 1 0.00000000 0.00000000 0.61456800 1
| 156 | 156 |
# generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22018747
_cell_length_b 3.22018747
_cell_length_c 36.33764900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoWSeS3
_chemical_formula_sum 'Mo2 W2 Se2 S6'
_cell_volume 326.32456584
_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
Mo Mo0 1 0.00000000 0.00000000 0.09392300 1.0
Mo Mo1 1 0.00000000 0.00000000 0.46967100 1.0
W W2 1 0.33333333 0.66666667 0.28179800 1.0
W W3 1 0.33333333 0.66666667 0.65755300 1.0
Se Se4 1 0.33333333 0.66666667 0.42259100 1.0
Se Se5 1 0.33333333 0.66666667 0.51671300 1.0
S S6 1 0.00000000 0.00000000 0.32475400 1.0
S S7 1 0.00000000 0.00000000 0.70053400 1.0
S S8 1 0.33333333 0.66666667 0.05108600 1.0
S S9 1 0.33333333 0.66666667 0.13674900 1.0
S S10 1 0.00000000 0.00000000 0.23880800 1.0
S S11 1 0.00000000 0.00000000 0.61456800 1.0
|
642 | 42,920 |
mp-759110
| -2.125309 | 0 |
Mn3(O2F)2
| 0.068019 |
['F', 'Mn', 'O']
|
# generated using pymatgen
data_Mn3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59980300
_cell_length_b 5.56706900
_cell_length_c 7.69462830
_cell_angle_alpha 86.85753358
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3(O2F)2
_chemical_formula_sum 'Mn6 O8 F4'
_cell_volume 196.74329837
_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 0.52951400 0.56942500 0.65789700 1
Mn Mn1 1 0.49313000 0.23273200 0.00254000 1
Mn Mn2 1 0.49074100 0.90881400 0.31986700 1
Mn Mn3 1 0.99313000 0.76726800 0.99746000 1
Mn Mn4 1 0.02951400 0.43057500 0.34210300 1
Mn Mn5 1 0.99074100 0.09118600 0.68013300 1
O O6 1 0.19423100 0.72131600 0.22115600 1
O O7 1 0.19266900 0.04635500 0.89889200 1
O O8 1 0.19407800 0.37857200 0.57429600 1
O O9 1 0.30631500 0.21079200 0.23247600 1
O O10 1 0.69266900 0.95364500 0.10110800 1
O O11 1 0.69407800 0.62142800 0.42570400 1
O O12 1 0.69423100 0.27868400 0.77884400 1
O O13 1 0.80631500 0.78920800 0.76752400 1
F F14 1 0.29230200 0.88777300 0.56122800 1
F F15 1 0.30702000 0.54458800 0.90108600 1
F F16 1 0.80702000 0.45541200 0.09891400 1
F F17 1 0.79230200 0.11222700 0.43877200 1
| 4 | 4 |
# generated using pymatgen
data_Mn3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56706900
_cell_length_b 4.59980300
_cell_length_c 7.69462830
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.14246642
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3(O2F)2
_chemical_formula_sum 'Mn6 O8 F4'
_cell_volume 196.74329824
_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 0.56942500 0.97048600 0.34210300 1.0
Mn Mn1 1 0.23273200 0.00687000 0.99746000 1.0
Mn Mn2 1 0.90881400 0.00925900 0.68013300 1.0
Mn Mn3 1 0.76726800 0.50687000 0.00254000 1.0
Mn Mn4 1 0.43057500 0.47048600 0.65789700 1.0
Mn Mn5 1 0.09118600 0.50925900 0.31986700 1.0
O O6 1 0.72131600 0.30576900 0.77884400 1.0
O O7 1 0.04635500 0.30733100 0.10110800 1.0
O O8 1 0.37857200 0.30592200 0.42570400 1.0
O O9 1 0.21079200 0.19368500 0.76752400 1.0
O O10 1 0.95364500 0.80733100 0.89889200 1.0
O O11 1 0.62142800 0.80592200 0.57429600 1.0
O O12 1 0.27868400 0.80576900 0.22115600 1.0
O O13 1 0.78920800 0.69368500 0.23247600 1.0
F F14 1 0.88777300 0.20769800 0.43877200 1.0
F F15 1 0.54458800 0.19298000 0.09891400 1.0
F F16 1 0.45541200 0.69298000 0.90108600 1.0
F F17 1 0.11222700 0.70769800 0.56122800 1.0
|
643 | 40,657 |
mp-1212173
| -1.573454 | 0 |
In6Ge2IrO8
| 0.058107 |
['Ge', 'In', 'Ir', 'O']
|
# generated using pymatgen
data_In6Ge2IrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24822352
_cell_length_b 7.24822352
_cell_length_c 7.24822352
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In6Ge2IrO8
_chemical_formula_sum 'In6 Ge2 Ir1 O8'
_cell_volume 269.26489358
_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 0.75048100 0.24951900 0.24951900 1
In In1 1 0.24951900 0.75048100 0.75048100 1
In In2 1 0.24951900 0.75048100 0.24951900 1
In In3 1 0.75048100 0.24951900 0.75048100 1
In In4 1 0.24951900 0.24951900 0.75048100 1
In In5 1 0.75048100 0.75048100 0.24951900 1
Ge Ge6 1 0.25000000 0.25000000 0.25000000 1
Ge Ge7 1 0.75000000 0.75000000 0.75000000 1
Ir Ir8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.35290800 0.35290800 0.35290900 1
O O10 1 0.64709200 0.64709200 0.64709200 1
O O11 1 0.35290800 0.35290800 0.94127500 1
O O12 1 0.35290800 0.94127500 0.35290800 1
O O13 1 0.64709100 0.64709200 0.05872500 1
O O14 1 0.64709200 0.05872500 0.64709200 1
O O15 1 0.94127500 0.35290800 0.35290800 1
O O16 1 0.05872500 0.64709200 0.64709200 1
| 225 | 225 |
# generated using pymatgen
data_In6Ge2IrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.25053601
_cell_length_b 10.25053601
_cell_length_c 10.25053601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In6Ge2IrO8
_chemical_formula_sum 'In24 Ge8 Ir4 O32'
_cell_volume 1077.05957594
_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 0.24951900 0.00000000 1.0
In In1 1 0.00000000 0.75048100 0.00000000 1.0
In In2 1 0.00000000 0.50000000 0.74951900 1.0
In In3 1 0.00000000 0.50000000 0.25048100 1.0
In In4 1 0.74951900 0.50000000 0.00000000 1.0
In In5 1 0.75048100 0.00000000 0.00000000 1.0
In In6 1 0.00000000 0.74951900 0.50000000 1.0
In In7 1 0.00000000 0.25048100 0.50000000 1.0
In In8 1 0.00000000 0.00000000 0.24951900 1.0
In In9 1 0.00000000 0.00000000 0.75048100 1.0
In In10 1 0.74951900 0.00000000 0.50000000 1.0
In In11 1 0.75048100 0.50000000 0.50000000 1.0
In In12 1 0.50000000 0.24951900 0.50000000 1.0
In In13 1 0.50000000 0.75048100 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.24951900 1.0
In In15 1 0.50000000 0.50000000 0.75048100 1.0
In In16 1 0.24951900 0.50000000 0.50000000 1.0
In In17 1 0.25048100 0.00000000 0.50000000 1.0
In In18 1 0.50000000 0.74951900 0.00000000 1.0
In In19 1 0.50000000 0.25048100 0.00000000 1.0
In In20 1 0.50000000 0.00000000 0.74951900 1.0
In In21 1 0.50000000 0.00000000 0.25048100 1.0
In In22 1 0.24951900 0.00000000 0.00000000 1.0
In In23 1 0.25048100 0.50000000 0.00000000 1.0
Ge Ge24 1 0.75000000 0.25000000 0.75000000 1.0
Ge Ge25 1 0.75000000 0.25000000 0.25000000 1.0
Ge Ge26 1 0.75000000 0.75000000 0.25000000 1.0
Ge Ge27 1 0.75000000 0.75000000 0.75000000 1.0
Ge Ge28 1 0.25000000 0.25000000 0.25000000 1.0
Ge Ge29 1 0.25000000 0.25000000 0.75000000 1.0
Ge Ge30 1 0.25000000 0.75000000 0.75000000 1.0
Ge Ge31 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir32 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir33 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir34 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir35 1 0.50000000 0.50000000 0.00000000 1.0
O O36 1 0.85290833 0.35290833 0.85290833 1.0
O O37 1 0.64709167 0.14709167 0.14709167 1.0
O O38 1 0.85290833 0.64709167 0.14709167 1.0
O O39 1 0.64709167 0.14709167 0.85290833 1.0
O O40 1 0.64709167 0.85290833 0.85290833 1.0
O O41 1 0.85290833 0.35290833 0.14709167 1.0
O O42 1 0.64709167 0.85290833 0.14709167 1.0
O O43 1 0.85290833 0.64709167 0.85290833 1.0
O O44 1 0.85290833 0.85290833 0.35290833 1.0
O O45 1 0.64709167 0.64709167 0.64709167 1.0
O O46 1 0.85290833 0.14709167 0.64709167 1.0
O O47 1 0.64709167 0.64709167 0.35290833 1.0
O O48 1 0.64709167 0.35290833 0.35290833 1.0
O O49 1 0.85290833 0.85290833 0.64709167 1.0
O O50 1 0.64709167 0.35290833 0.64709167 1.0
O O51 1 0.85290833 0.14709167 0.35290833 1.0
O O52 1 0.35290833 0.35290833 0.35290833 1.0
O O53 1 0.14709167 0.14709167 0.64709167 1.0
O O54 1 0.35290833 0.64709167 0.64709167 1.0
O O55 1 0.14709167 0.14709167 0.35290833 1.0
O O56 1 0.14709167 0.85290833 0.35290833 1.0
O O57 1 0.35290833 0.35290833 0.64709167 1.0
O O58 1 0.14709167 0.85290833 0.64709167 1.0
O O59 1 0.35290833 0.64709167 0.35290833 1.0
O O60 1 0.35290833 0.85290833 0.85290833 1.0
O O61 1 0.14709167 0.64709167 0.14709167 1.0
O O62 1 0.35290833 0.14709167 0.14709167 1.0
O O63 1 0.14709167 0.64709167 0.85290833 1.0
O O64 1 0.14709167 0.35290833 0.85290833 1.0
O O65 1 0.35290833 0.85290833 0.14709167 1.0
O O66 1 0.14709167 0.35290833 0.14709167 1.0
O O67 1 0.35290833 0.14709167 0.85290833 1.0
|
644 | 22,212 |
mp-1222944
| -3.152678 | 0 |
LaNd3Cr4O12
| 0.00286 |
['Cr', 'La', 'Nd', 'O']
|
# generated using pymatgen
data_LaNd3Cr4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84440800
_cell_length_b 5.50444100
_cell_length_c 5.60588673
_cell_angle_alpha 89.97072807
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNd3Cr4O12
_chemical_formula_sum 'La1 Nd3 Cr4 O12'
_cell_volume 242.05700576
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.49161600 0.54035800 1
Nd Nd1 1 0.50000000 0.01089200 0.04760800 1
Nd Nd2 1 0.00000000 0.51129700 0.45052200 1
Nd Nd3 1 0.00000000 0.98971700 0.95216400 1
Cr Cr4 1 0.24879300 0.00029600 0.50049000 1
Cr Cr5 1 0.75083200 0.49953800 0.99899300 1
Cr Cr6 1 0.75120700 0.00029600 0.50049000 1
Cr Cr7 1 0.24916800 0.49953800 0.99899300 1
O O8 1 0.50000000 0.58770200 0.98127700 1
O O9 1 0.50000000 0.92018400 0.47563200 1
O O10 1 0.00000000 0.41263100 0.02385900 1
O O11 1 0.00000000 0.08832500 0.52479800 1
O O12 1 0.29409700 0.20337000 0.79561000 1
O O13 1 0.70662600 0.29162100 0.29093300 1
O O14 1 0.79682200 0.79228600 0.20833700 1
O O15 1 0.20208100 0.70670700 0.70752800 1
O O16 1 0.20317800 0.79228600 0.20833700 1
O O17 1 0.79791900 0.70670700 0.70752800 1
O O18 1 0.70590300 0.20337000 0.79561000 1
O O19 1 0.29337400 0.29162100 0.29093300 1
| 6 | 6 |
# generated using pymatgen
data_LaNd3Cr4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50444100
_cell_length_b 7.84440800
_cell_length_c 5.60588673
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.02927193
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNd3Cr4O12
_chemical_formula_sum 'La1 Nd3 Cr4 O12'
_cell_volume 242.05700569
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50838400 0.50000000 0.54035800 1.0
Nd Nd1 1 0.98910800 0.50000000 0.04760800 1.0
Nd Nd2 1 0.48870300 0.00000000 0.45052200 1.0
Nd Nd3 1 0.01028300 0.00000000 0.95216400 1.0
Cr Cr4 1 0.99970400 0.75120700 0.50049000 1.0
Cr Cr5 1 0.50046200 0.24916800 0.99899300 1.0
Cr Cr6 1 0.99970400 0.24879300 0.50049000 1.0
Cr Cr7 1 0.50046200 0.75083200 0.99899300 1.0
O O8 1 0.41229800 0.50000000 0.98127700 1.0
O O9 1 0.07981600 0.50000000 0.47563200 1.0
O O10 1 0.58736900 0.00000000 0.02385900 1.0
O O11 1 0.91167500 0.00000000 0.52479800 1.0
O O12 1 0.79663000 0.70590300 0.79561000 1.0
O O13 1 0.70837900 0.29337400 0.29093300 1.0
O O14 1 0.20771400 0.20317800 0.20833700 1.0
O O15 1 0.29329300 0.79791900 0.70752800 1.0
O O16 1 0.20771400 0.79682200 0.20833700 1.0
O O17 1 0.29329300 0.20208100 0.70752800 1.0
O O18 1 0.79663000 0.29409700 0.79561000 1.0
O O19 1 0.70837900 0.70662600 0.29093300 1.0
|
645 | 16,319 |
mp-3732
| -1.378135 | 0 |
Ti2CS
| 0 |
['Ti', 'C', 'S']
|
# generated using pymatgen
data_Ti2CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20469587
_cell_length_b 3.20469587
_cell_length_c 11.26351100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999736
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CS
_chemical_formula_sum 'Ti4 C2 S2'
_cell_volume 100.17931845
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333300 0.66666700 0.40061400 1
Ti Ti1 1 0.66666700 0.33333300 0.90061400 1
Ti Ti2 1 0.66666700 0.33333300 0.59938600 1
Ti Ti3 1 0.33333300 0.66666700 0.09938600 1
C C4 1 0.00000000 0.00000000 0.50000000 1
C C5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.66666700 0.33333300 0.25000000 1
S S7 1 0.33333300 0.66666700 0.75000000 1
| 194 | 194 |
# generated using pymatgen
data_Ti2CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20469587
_cell_length_b 3.20469587
_cell_length_c 11.26351100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CS
_chemical_formula_sum 'Ti4 C2 S2'
_cell_volume 100.17931564
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333333 0.66666667 0.40061400 1.0
Ti Ti1 1 0.66666667 0.33333333 0.90061400 1.0
Ti Ti2 1 0.66666667 0.33333333 0.59938600 1.0
Ti Ti3 1 0.33333333 0.66666667 0.09938600 1.0
C C4 1 0.00000000 0.00000000 0.50000000 1.0
C C5 1 0.00000000 0.00000000 0.00000000 1.0
S S6 1 0.66666667 0.33333333 0.25000000 1.0
S S7 1 0.33333333 0.66666667 0.75000000 1.0
|
646 | 28,817 |
mp-19723
| -1.327564 | 0 |
InAuO2
| 0.015986 |
['Au', 'In', 'O']
|
# generated using pymatgen
data_InAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36965763
_cell_length_b 3.36965763
_cell_length_c 12.55229900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999269
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAuO2
_chemical_formula_sum 'In2 Au2 O4'
_cell_volume 123.43135401
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.00000000 0.00000000 0.50000000 1
Au Au2 1 0.66666700 0.33333300 0.75000000 1
Au Au3 1 0.33333300 0.66666700 0.25000000 1
O O4 1 0.33333300 0.66666700 0.41572000 1
O O5 1 0.66666700 0.33333300 0.91572000 1
O O6 1 0.33333300 0.66666700 0.08428000 1
O O7 1 0.66666700 0.33333300 0.58428000 1
| 194 | 194 |
# generated using pymatgen
data_InAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36965763
_cell_length_b 3.36965763
_cell_length_c 12.55229900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAuO2
_chemical_formula_sum 'In2 Au2 O4'
_cell_volume 123.43134509
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.00000000 0.00000000 0.50000000 1.0
Au Au2 1 0.66666667 0.33333333 0.75000000 1.0
Au Au3 1 0.33333333 0.66666667 0.25000000 1.0
O O4 1 0.33333333 0.66666667 0.41572000 1.0
O O5 1 0.66666667 0.33333333 0.91572000 1.0
O O6 1 0.33333333 0.66666667 0.08428000 1.0
O O7 1 0.66666667 0.33333333 0.58428000 1.0
|
647 | 488 |
mp-1183555
| -0.314063 | 0 |
CaNdAg2
| 0 |
['Ag', 'Ca', 'Nd']
|
# generated using pymatgen
data_CaNdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27135095
_cell_length_b 5.27135095
_cell_length_c 5.27135095
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNdAg2
_chemical_formula_sum 'Ca1 Nd1 Ag2'
_cell_volume 103.57401090
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Nd Nd1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_CaNdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45481601
_cell_length_b 7.45481601
_cell_length_c 7.45481601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNdAg2
_chemical_formula_sum 'Ca4 Nd4 Ag8'
_cell_volume 414.29604453
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Nd Nd4 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd5 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd6 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
648 | 26,067 |
mp-1179773
| -0.898721 | 0 |
Sr2(PPd)3
| 0.009846 |
['P', 'Pd', 'Sr']
|
# generated using pymatgen
data_Sr2(PPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.56783261
_cell_length_b 17.56783261
_cell_length_c 17.56783261
_cell_angle_alpha 166.18620782
_cell_angle_beta 166.07034985
_cell_angle_gamma 19.66626351
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2(PPd)3
_chemical_formula_sum 'Sr4 P6 Pd6'
_cell_volume 311.61083313
_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 0.57277000 0.57277000 0.00000000 1
Sr Sr1 1 0.42723000 0.42723000 0.00000000 1
Sr Sr2 1 0.67766000 0.17766000 0.50000000 1
Sr Sr3 1 0.32234000 0.82234000 0.50000000 1
P P4 1 0.14599900 0.64599900 0.50000000 1
P P5 1 0.85400100 0.35400100 0.50000000 1
P P6 1 0.78869000 0.28869000 0.50000000 1
P P7 1 0.21131000 0.71131000 0.50000000 1
P P8 1 0.04031900 0.04031900 0.00000000 1
P P9 1 0.95968100 0.95968100 0.00000000 1
Pd Pd10 1 0.00000000 0.50000000 0.50000000 1
Pd Pd11 1 0.75061100 0.75061100 0.00000000 1
Pd Pd12 1 0.24938900 0.24938900 0.00000000 1
Pd Pd13 1 0.11016000 0.11016000 0.00000000 1
Pd Pd14 1 0.88984000 0.88984000 0.00000000 1
Pd Pd15 1 0.50000000 0.00000000 0.50000000 1
| 71 | 71 |
# generated using pymatgen
data_Sr2(PPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22528600
_cell_length_b 4.26055000
_cell_length_c 34.61949801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2(PPd)3
_chemical_formula_sum 'Sr8 P12 Pd12'
_cell_volume 623.22166676
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.42723000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.07277000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.32234000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.17766000 1.0
Sr Sr4 1 0.50000000 0.50000000 0.92723000 1.0
Sr Sr5 1 0.00000000 0.00000000 0.57277000 1.0
Sr Sr6 1 0.00000000 0.50000000 0.82234000 1.0
Sr Sr7 1 0.50000000 0.00000000 0.67766000 1.0
P P8 1 0.00000000 0.50000000 0.35400100 1.0
P P9 1 0.50000000 0.00000000 0.14599900 1.0
P P10 1 0.50000000 0.00000000 0.21131000 1.0
P P11 1 0.00000000 0.50000000 0.28869000 1.0
P P12 1 0.50000000 0.50000000 0.45968100 1.0
P P13 1 0.00000000 0.00000000 0.04031900 1.0
P P14 1 0.50000000 0.00000000 0.85400100 1.0
P P15 1 0.00000000 0.50000000 0.64599900 1.0
P P16 1 0.00000000 0.50000000 0.71131000 1.0
P P17 1 0.50000000 0.00000000 0.78869000 1.0
P P18 1 0.00000000 0.00000000 0.95968100 1.0
P P19 1 0.50000000 0.50000000 0.54031900 1.0
Pd Pd20 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd21 1 0.00000000 0.00000000 0.24938900 1.0
Pd Pd22 1 0.50000000 0.50000000 0.25061100 1.0
Pd Pd23 1 0.50000000 0.50000000 0.38984000 1.0
Pd Pd24 1 0.00000000 0.00000000 0.11016000 1.0
Pd Pd25 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd26 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd27 1 0.50000000 0.50000000 0.74938900 1.0
Pd Pd28 1 0.00000000 0.00000000 0.75061100 1.0
Pd Pd29 1 0.00000000 0.00000000 0.88984000 1.0
Pd Pd30 1 0.50000000 0.50000000 0.61016000 1.0
Pd Pd31 1 0.50000000 0.00000000 0.50000000 1.0
|
649 | 29,995 |
mp-998537
| -2.037469 | 1.3463 |
ZnAgF3
| 0.017939 |
['Ag', 'F', 'Zn']
|
# generated using pymatgen
data_ZnAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37856794
_cell_length_b 6.37856794
_cell_length_c 6.37856837
_cell_angle_alpha 51.45903291
_cell_angle_beta 51.45903291
_cell_angle_gamma 51.45904311
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAgF3
_chemical_formula_sum 'Zn2 Ag2 F6'
_cell_volume 146.60367700
_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 0.65881500 0.65881500 0.65881500 1
Zn Zn1 1 0.34118500 0.34118500 0.34118500 1
Ag Ag2 1 0.85842600 0.85842600 0.85842600 1
Ag Ag3 1 0.14157400 0.14157400 0.14157400 1
F F4 1 0.69129200 0.05873200 0.45902200 1
F F5 1 0.45902200 0.69129200 0.05873200 1
F F6 1 0.05873200 0.45902200 0.69129200 1
F F7 1 0.30870800 0.94126800 0.54097800 1
F F8 1 0.94126800 0.54097800 0.30870800 1
F F9 1 0.54097800 0.30870800 0.94126800 1
| 148 | 148 |
# generated using pymatgen
data_ZnAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53816958
_cell_length_b 5.53816958
_cell_length_c 16.55781432
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAgF3
_chemical_formula_sum 'Zn6 Ag6 F18'
_cell_volume 439.81105247
_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
Zn Zn0 1 0.33333333 0.66666667 0.32548167 1.0
Zn Zn1 1 0.33333333 0.66666667 0.00785167 1.0
Zn Zn2 1 0.00000000 0.00000000 0.65881500 1.0
Zn Zn3 1 0.00000000 0.00000000 0.34118500 1.0
Zn Zn4 1 0.66666667 0.33333333 0.99214833 1.0
Zn Zn5 1 0.66666667 0.33333333 0.67451833 1.0
Ag Ag6 1 0.66666667 0.33333333 0.19175933 1.0
Ag Ag7 1 0.00000000 0.00000000 0.14157400 1.0
Ag Ag8 1 0.33333333 0.66666667 0.52509267 1.0
Ag Ag9 1 0.66666667 0.33333333 0.47490733 1.0
Ag Ag10 1 0.00000000 0.00000000 0.85842600 1.0
Ag Ag11 1 0.33333333 0.66666667 0.80824067 1.0
F F12 1 0.62161000 0.61066000 0.06968200 1.0
F F13 1 0.38934000 0.01095000 0.06968200 1.0
F F14 1 0.98905000 0.37839000 0.06968200 1.0
F F15 1 0.04505667 0.72267333 0.26365133 1.0
F F16 1 0.67761667 0.95494333 0.26365133 1.0
F F17 1 0.27732667 0.32238333 0.26365133 1.0
F F18 1 0.28827667 0.94399333 0.40301533 1.0
F F19 1 0.05600667 0.34428333 0.40301533 1.0
F F20 1 0.65571667 0.71172333 0.40301533 1.0
F F21 1 0.71172333 0.05600667 0.59698467 1.0
F F22 1 0.34428333 0.28827667 0.59698467 1.0
F F23 1 0.94399333 0.65571667 0.59698467 1.0
F F24 1 0.95494333 0.27732667 0.73634867 1.0
F F25 1 0.72267333 0.67761667 0.73634867 1.0
F F26 1 0.32238333 0.04505667 0.73634867 1.0
F F27 1 0.37839000 0.38934000 0.93031800 1.0
F F28 1 0.01095000 0.62161000 0.93031800 1.0
F F29 1 0.61066000 0.98905000 0.93031800 1.0
|
650 | 23,506 |
mp-10271
| -0.017678 | 0 |
ZnCo3C
| 0.00563 |
['Zn', 'Co', 'C']
|
# generated using pymatgen
data_ZnCo3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73793900
_cell_length_b 3.73793900
_cell_length_c 3.73793900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCo3C
_chemical_formula_sum 'Zn1 Co3 C1'
_cell_volume 52.22718632
_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 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.00000000 0.50000000 0.50000000 1
Co Co2 1 0.50000000 0.50000000 0.00000000 1
Co Co3 1 0.50000000 0.00000000 0.50000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
| 221 | 221 |
# generated using pymatgen
data_ZnCo3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73793900
_cell_length_b 3.73793900
_cell_length_c 3.73793900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCo3C
_chemical_formula_sum 'Zn1 Co3 C1'
_cell_volume 52.22718632
_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 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.00000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.50000000 0.00000000 1.0
Co Co3 1 0.50000000 0.00000000 0.50000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
|
651 | 9,621 |
mp-1188435
| -0.737203 | 0 |
Y2Co3Si5
| 0 |
['Co', 'Si', 'Y']
|
# generated using pymatgen
data_Y2Co3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85548945
_cell_length_b 7.85548945
_cell_length_c 5.51758549
_cell_angle_alpha 70.82308939
_cell_angle_beta 70.82308939
_cell_angle_gamma 93.42116124
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Co3Si5
_chemical_formula_sum 'Y4 Co6 Si10'
_cell_volume 298.33674536
_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 0.86961100 0.59730600 0.76319700 1
Y Y1 1 0.40269400 0.13038900 0.73680300 1
Y Y2 1 0.13038900 0.40269400 0.23680300 1
Y Y3 1 0.59730600 0.86961100 0.26319700 1
Co Co4 1 0.26342500 0.54006200 0.62560400 1
Co Co5 1 0.45993800 0.73657500 0.87439600 1
Co Co6 1 0.73657500 0.45993800 0.37439600 1
Co Co7 1 0.54006200 0.26342500 0.12560400 1
Co Co8 1 0.00333200 0.99666800 0.75000000 1
Co Co9 1 0.99666800 0.00333200 0.25000000 1
Si Si10 1 0.06439800 0.26224100 0.83523300 1
Si Si11 1 0.73775900 0.93560200 0.66476700 1
Si Si12 1 0.93560200 0.73775900 0.16476700 1
Si Si13 1 0.26224100 0.06439800 0.33523300 1
Si Si14 1 0.21424900 0.78575100 0.75000000 1
Si Si15 1 0.78575100 0.21424900 0.25000000 1
Si Si16 1 0.51141000 0.48859000 0.75000000 1
Si Si17 1 0.48859000 0.51141000 0.25000000 1
Si Si18 1 0.77138900 0.22861100 0.75000000 1
Si Si19 1 0.22861100 0.77138900 0.25000000 1
| 15 | 15 |
# generated using pymatgen
data_Y2Co3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77276601
_cell_length_b 11.43601201
_cell_length_c 5.51758549
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.62424593
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Co3Si5
_chemical_formula_sum 'Y8 Co12 Si20'
_cell_volume 596.67349156
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.26654150 0.86384750 0.76319700 1.0
Y Y1 1 0.73345850 0.86384750 0.73680300 1.0
Y Y2 1 0.73345850 0.13615250 0.23680300 1.0
Y Y3 1 0.26654150 0.13615250 0.26319700 1.0
Y Y4 1 0.76654150 0.36384750 0.76319700 1.0
Y Y5 1 0.23345850 0.36384750 0.73680300 1.0
Y Y6 1 0.23345850 0.63615250 0.23680300 1.0
Y Y7 1 0.76654150 0.63615250 0.26319700 1.0
Co Co8 1 0.59825650 0.13831850 0.62560400 1.0
Co Co9 1 0.40174350 0.13831850 0.87439600 1.0
Co Co10 1 0.40174350 0.86168150 0.37439600 1.0
Co Co11 1 0.59825650 0.86168150 0.12560400 1.0
Co Co12 1 0.50000000 0.49666800 0.75000000 1.0
Co Co13 1 0.50000000 0.50333200 0.25000000 1.0
Co Co14 1 0.09825650 0.63831850 0.62560400 1.0
Co Co15 1 0.90174350 0.63831850 0.87439600 1.0
Co Co16 1 0.90174350 0.36168150 0.37439600 1.0
Co Co17 1 0.09825650 0.36168150 0.12560400 1.0
Co Co18 1 0.00000000 0.99666800 0.75000000 1.0
Co Co19 1 0.00000000 0.00333200 0.25000000 1.0
Si Si20 1 0.83668050 0.09892150 0.83523300 1.0
Si Si21 1 0.16331950 0.09892150 0.66476700 1.0
Si Si22 1 0.16331950 0.90107850 0.16476700 1.0
Si Si23 1 0.83668050 0.90107850 0.33523300 1.0
Si Si24 1 0.50000000 0.28575100 0.75000000 1.0
Si Si25 1 0.50000000 0.71424900 0.25000000 1.0
Si Si26 1 0.50000000 0.98859000 0.75000000 1.0
Si Si27 1 0.50000000 0.01141000 0.25000000 1.0
Si Si28 1 0.50000000 0.72861100 0.75000000 1.0
Si Si29 1 0.50000000 0.27138900 0.25000000 1.0
Si Si30 1 0.33668050 0.59892150 0.83523300 1.0
Si Si31 1 0.66331950 0.59892150 0.66476700 1.0
Si Si32 1 0.66331950 0.40107850 0.16476700 1.0
Si Si33 1 0.33668050 0.40107850 0.33523300 1.0
Si Si34 1 0.00000000 0.78575100 0.75000000 1.0
Si Si35 1 0.00000000 0.21424900 0.25000000 1.0
Si Si36 1 0.00000000 0.48859000 0.75000000 1.0
Si Si37 1 0.00000000 0.51141000 0.25000000 1.0
Si Si38 1 0.00000000 0.22861100 0.75000000 1.0
Si Si39 1 0.00000000 0.77138900 0.25000000 1.0
|
652 | 38,672 |
mp-1216585
| -1.144983 | 2.0159 |
Tl4Br3Cl
| 0.049077 |
['Br', 'Cl', 'Tl']
|
# generated using pymatgen
data_Tl4Br3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01614200
_cell_length_b 4.01614200
_cell_length_c 16.09554400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl4Br3Cl
_chemical_formula_sum 'Tl4 Br3 Cl1'
_cell_volume 259.61141209
_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
Tl Tl0 1 0.00000000 0.00000000 0.87836000 1
Tl Tl1 1 0.00000000 0.00000000 0.12164000 1
Tl Tl2 1 0.00000000 0.00000000 0.37492300 1
Tl Tl3 1 0.00000000 0.00000000 0.62507700 1
Br Br4 1 0.50000000 0.50000000 0.24916500 1
Br Br5 1 0.50000000 0.50000000 0.50000000 1
Br Br6 1 0.50000000 0.50000000 0.75083500 1
Cl Cl7 1 0.50000000 0.50000000 0.00000000 1
| 123 | 123 |
# generated using pymatgen
data_Tl4Br3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01614200
_cell_length_b 4.01614200
_cell_length_c 16.09554400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl4Br3Cl
_chemical_formula_sum 'Tl4 Br3 Cl1'
_cell_volume 259.61141209
_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
Tl Tl0 1 0.00000000 0.00000000 0.87836000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.12164000 1.0
Tl Tl2 1 0.00000000 0.00000000 0.37492300 1.0
Tl Tl3 1 0.00000000 0.00000000 0.62507700 1.0
Br Br4 1 0.50000000 0.50000000 0.24916500 1.0
Br Br5 1 0.50000000 0.50000000 0.50000000 1.0
Br Br6 1 0.50000000 0.50000000 0.75083500 1.0
Cl Cl7 1 0.50000000 0.50000000 0.00000000 1.0
|
653 | 28,435 |
mp-756638
| -2.212486 | 0.9258 |
NbRhO4
| 0.014575 |
['Nb', 'Rh', 'O']
|
# generated using pymatgen
data_NbRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69074589
_cell_length_b 5.69074589
_cell_length_c 5.69074589
_cell_angle_alpha 106.48286607
_cell_angle_beta 106.48286607
_cell_angle_gamma 115.62904078
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbRhO4
_chemical_formula_sum 'Nb2 Rh2 O8'
_cell_volume 140.62636257
_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
Nb Nb0 1 0.76545300 0.26545300 0.50000000 1
Nb Nb1 1 0.51545300 0.51545300 0.00000000 1
Rh Rh2 1 0.24752800 0.74752800 0.50000000 1
Rh Rh3 1 0.99752800 0.99752800 0.00000000 1
O O4 1 0.45000400 0.25560200 0.19440100 1
O O5 1 0.94370400 0.73790700 0.20579700 1
O O6 1 0.50560200 0.81120100 0.30559900 1
O O7 1 0.98790700 0.28211100 0.29420300 1
O O8 1 0.98790700 0.69370400 0.70579700 1
O O9 1 0.50560200 0.20000400 0.69440100 1
O O10 1 0.06120100 0.25560200 0.80559900 1
O O11 1 0.53211100 0.73790700 0.79420300 1
| 109 | 109 |
# generated using pymatgen
data_NbRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81119001
_cell_length_b 6.81119001
_cell_length_c 6.06248601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbRhO4
_chemical_formula_sum 'Nb4 Rh4 O16'
_cell_volume 281.25272580
_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
Nb Nb0 1 0.50000000 0.50000000 0.98454700 1.0
Nb Nb1 1 0.00000000 0.50000000 0.23454700 1.0
Nb Nb2 1 0.00000000 0.00000000 0.48454700 1.0
Nb Nb3 1 0.50000000 0.00000000 0.73454700 1.0
Rh Rh4 1 0.00000000 0.00000000 0.00247200 1.0
Rh Rh5 1 0.00000000 0.50000000 0.75247200 1.0
Rh Rh6 1 0.50000000 0.50000000 0.50247200 1.0
Rh Rh7 1 0.50000000 0.00000000 0.25247200 1.0
O O8 1 0.00000000 0.69440150 0.49439750 1.0
O O9 1 0.00000000 0.70579700 0.01209300 1.0
O O10 1 0.30559850 0.50000000 0.24439750 1.0
O O11 1 0.29420300 0.50000000 0.76209300 1.0
O O12 1 0.70579700 0.50000000 0.76209300 1.0
O O13 1 0.19440150 0.00000000 0.74439750 1.0
O O14 1 0.50000000 0.80559850 0.99439750 1.0
O O15 1 0.50000000 0.79420300 0.51209300 1.0
O O16 1 0.50000000 0.19440150 0.99439750 1.0
O O17 1 0.50000000 0.20579700 0.51209300 1.0
O O18 1 0.80559850 0.00000000 0.74439750 1.0
O O19 1 0.79420300 0.00000000 0.26209300 1.0
O O20 1 0.20579700 0.00000000 0.26209300 1.0
O O21 1 0.69440150 0.50000000 0.24439750 1.0
O O22 1 0.00000000 0.30559850 0.49439750 1.0
O O23 1 0.00000000 0.29420300 0.01209300 1.0
|
654 | 39,612 |
mp-1181681
| -1.884532 | 0.25 |
K3NaFeCl6
| 0.052071 |
['Cl', 'Fe', 'K', 'Na']
|
# generated using pymatgen
data_K3NaFeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90252697
_cell_length_b 7.90252697
_cell_length_c 6.99628968
_cell_angle_alpha 71.94206634
_cell_angle_beta 71.94206634
_cell_angle_gamma 111.99310843
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3NaFeCl6
_chemical_formula_sum 'K3 Na1 Fe1 Cl6'
_cell_volume 337.19531850
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
K K1 1 0.50000000 0.00000000 0.00000000 1
K K2 1 0.00000000 0.50000000 0.00000000 1
Na Na3 1 0.00000000 0.00000000 0.50000000 1
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1
Cl Cl5 1 0.00722600 0.27760400 0.69343700 1
Cl Cl6 1 0.73084200 0.73084200 0.97072300 1
Cl Cl7 1 0.27760400 0.00722600 0.69343700 1
Cl Cl8 1 0.99277400 0.72239600 0.30656300 1
Cl Cl9 1 0.26915800 0.26915800 0.02927700 1
Cl Cl10 1 0.72239600 0.99277400 0.30656300 1
| 12 | 12 |
# generated using pymatgen
data_K3NaFeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83886200
_cell_length_b 13.10245200
_cell_length_c 6.99628968
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.66131003
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3NaFeCl6
_chemical_formula_sum 'K6 Na2 Fe2 Cl12'
_cell_volume 674.39063751
_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 0.50000000 0.00000000 0.50000000 1.0
K K1 1 0.75000000 0.25000000 0.00000000 1.0
K K2 1 0.25000000 0.25000000 0.00000000 1.0
K K3 1 0.00000000 0.50000000 0.50000000 1.0
K K4 1 0.25000000 0.75000000 0.00000000 1.0
K K5 1 0.75000000 0.75000000 0.00000000 1.0
Na Na6 1 0.00000000 0.00000000 0.50000000 1.0
Na Na7 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl10 1 0.14241500 0.13518900 0.30656300 1.0
Cl Cl11 1 0.73084200 0.00000000 0.02927700 1.0
Cl Cl12 1 0.64241500 0.36481100 0.30656300 1.0
Cl Cl13 1 0.35758500 0.36481100 0.69343700 1.0
Cl Cl14 1 0.26915800 0.00000000 0.97072300 1.0
Cl Cl15 1 0.85758500 0.13518900 0.69343700 1.0
Cl Cl16 1 0.64241500 0.63518900 0.30656300 1.0
Cl Cl17 1 0.23084200 0.50000000 0.02927700 1.0
Cl Cl18 1 0.14241500 0.86481100 0.30656300 1.0
Cl Cl19 1 0.85758500 0.86481100 0.69343700 1.0
Cl Cl20 1 0.76915800 0.50000000 0.97072300 1.0
Cl Cl21 1 0.35758500 0.63518900 0.69343700 1.0
|
655 | 15,858 |
mp-515
| -0.278226 | 0 |
TmTl
| 0 |
['Tl', 'Tm']
|
# generated using pymatgen
data_TmTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76182200
_cell_length_b 3.76182200
_cell_length_c 3.76182200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmTl
_chemical_formula_sum 'Tm1 Tl1'
_cell_volume 53.23468957
_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 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
| 221 | 221 |
# generated using pymatgen
data_TmTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76182200
_cell_length_b 3.76182200
_cell_length_c 3.76182200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmTl
_chemical_formula_sum 'Tm1 Tl1'
_cell_volume 53.23468957
_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 0.50000000 0.50000000 0.50000000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1.0
|
656 | 16,293 |
mp-29157
| -0.371942 | 0.5757 |
Si3P2Pt
| 0 |
['Si', 'P', 'Pt']
|
# generated using pymatgen
data_Si3P2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88913300
_cell_length_b 5.52394265
_cell_length_c 8.14951388
_cell_angle_alpha 91.39412668
_cell_angle_beta 93.52585840
_cell_angle_gamma 107.95165847
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3P2Pt
_chemical_formula_sum 'Si6 P4 Pt2'
_cell_volume 208.76773270
_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
Si Si0 1 0.66695700 0.60775000 0.07352700 1
Si Si1 1 0.17795800 0.75499800 0.80410500 1
Si Si2 1 0.66657800 0.96244100 0.75482400 1
Si Si3 1 0.56106300 0.33129000 0.66991500 1
Si Si4 1 0.35330300 0.02454600 0.23327500 1
Si Si5 1 0.05665000 0.45261000 0.39638500 1
P P6 1 0.19238900 0.11823400 0.47955600 1
P P7 1 0.29502600 0.39708400 0.88556700 1
P P8 1 0.49501000 0.69197700 0.31809600 1
P P9 1 0.79515300 0.26983400 0.16352300 1
Pt Pt10 1 0.85228000 0.71621600 0.55808000 1
Pt Pt11 1 0.99983400 0.99872900 0.00081600 1
| 1 | 1 |
# generated using pymatgen
data_Si3P2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88913300
_cell_length_b 5.52394265
_cell_length_c 8.14951388
_cell_angle_alpha 91.39412668
_cell_angle_beta 93.52585840
_cell_angle_gamma 107.95165847
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3P2Pt
_chemical_formula_sum 'Si6 P4 Pt2'
_cell_volume 208.76773292
_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
Si Si0 1 0.66695700 0.60775000 0.07352700 1.0
Si Si1 1 0.17795800 0.75499800 0.80410500 1.0
Si Si2 1 0.66657800 0.96244100 0.75482400 1.0
Si Si3 1 0.56106300 0.33129000 0.66991500 1.0
Si Si4 1 0.35330300 0.02454600 0.23327500 1.0
Si Si5 1 0.05665000 0.45261000 0.39638500 1.0
P P6 1 0.19238900 0.11823400 0.47955600 1.0
P P7 1 0.29502600 0.39708400 0.88556700 1.0
P P8 1 0.49501000 0.69197700 0.31809600 1.0
P P9 1 0.79515300 0.26983400 0.16352300 1.0
Pt Pt10 1 0.85228000 0.71621600 0.55808000 1.0
Pt Pt11 1 0.99983400 0.99872900 0.00081600 1.0
|
657 | 31,812 |
mp-20480
| -0.29733 | 0 |
Er(Fe2Ge)2
| 0.022972 |
['Er', 'Fe', 'Ge']
|
# generated using pymatgen
data_Er(Fe2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86161900
_cell_length_b 7.11346007
_cell_length_c 7.29565807
_cell_angle_alpha 90.01616854
_cell_angle_beta 90.00017540
_cell_angle_gamma 90.00020856
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(Fe2Ge)2
_chemical_formula_sum 'Er2 Fe8 Ge4'
_cell_volume 200.40787129
_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 0.50001800 0.99997200 0.99999000 1
Er Er1 1 0.99998400 0.50007400 0.49993800 1
Fe Fe2 1 0.99999700 0.91286400 0.64570900 1
Fe Fe3 1 0.99999900 0.35634500 0.09490200 1
Fe Fe4 1 0.50000000 0.58720100 0.14559900 1
Fe Fe5 1 0.00000100 0.08714700 0.35437500 1
Fe Fe6 1 0.50000000 0.14368400 0.59485800 1
Fe Fe7 1 0.50000000 0.41285800 0.85440700 1
Fe Fe8 1 0.99999900 0.64361800 0.90512500 1
Fe Fe9 1 0.50000000 0.85621500 0.40512900 1
Ge Ge10 1 0.49999600 0.72028000 0.71119600 1
Ge Ge11 1 0.49999800 0.27981800 0.28876000 1
Ge Ge12 1 0.00000300 0.22016600 0.78875800 1
Ge Ge13 1 0.00000400 0.77975800 0.21125400 1
| 58 | 58 |
# generated using pymatgen
data_Er(Fe2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86161900
_cell_length_b 7.11346007
_cell_length_c 7.29565807
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(Fe2Ge)2
_chemical_formula_sum 'Er2 Fe8 Ge4'
_cell_volume 200.40787918
_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 0.50000000 0.50000000 0.50000000 1.0
Er Er1 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe2 1 0.00000000 0.41289200 0.14571900 1.0
Fe Fe3 1 0.00000000 0.85637300 0.59491200 1.0
Fe Fe4 1 0.50000000 0.08710800 0.64571900 1.0
Fe Fe5 1 0.00000000 0.58710800 0.85428100 1.0
Fe Fe6 1 0.50000000 0.64362700 0.09491200 1.0
Fe Fe7 1 0.50000000 0.91289200 0.35428100 1.0
Fe Fe8 1 0.00000000 0.14362700 0.40508800 1.0
Fe Fe9 1 0.50000000 0.35637300 0.90508800 1.0
Ge Ge10 1 0.50000000 0.22030800 0.21120600 1.0
Ge Ge11 1 0.50000000 0.77969200 0.78879400 1.0
Ge Ge12 1 0.00000000 0.72030800 0.28879400 1.0
Ge Ge13 1 0.00000000 0.27969200 0.71120600 1.0
|
658 | 1,846 |
mp-510564
| -0.441136 | 0 |
NdIn5Rh
| 0 |
['In', 'Nd', 'Rh']
|
# generated using pymatgen
data_NdIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73419800
_cell_length_b 4.73419800
_cell_length_c 7.68812700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIn5Rh
_chemical_formula_sum 'Nd1 In5 Rh1'
_cell_volume 172.31115125
_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
In In1 1 0.50000000 0.50000000 0.00000000 1
In In2 1 0.00000000 0.50000000 0.30342700 1
In In3 1 0.50000000 0.00000000 0.30342700 1
In In4 1 0.00000000 0.50000000 0.69657300 1
In In5 1 0.50000000 0.00000000 0.69657300 1
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1
| 123 | 123 |
# generated using pymatgen
data_NdIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73419800
_cell_length_b 4.73419800
_cell_length_c 7.68812700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIn5Rh
_chemical_formula_sum 'Nd1 In5 Rh1'
_cell_volume 172.31115125
_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 1.0
In In1 1 0.50000000 0.50000000 0.00000000 1.0
In In2 1 0.00000000 0.50000000 0.30342700 1.0
In In3 1 0.50000000 0.00000000 0.30342700 1.0
In In4 1 0.00000000 0.50000000 0.69657300 1.0
In In5 1 0.50000000 0.00000000 0.69657300 1.0
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1.0
|
659 | 28,620 |
mp-1186332
| 0.015141 | 0 |
NdTm3
| 0.015141 |
['Nd', 'Tm']
|
# generated using pymatgen
data_NdTm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19946201
_cell_length_b 7.19946201
_cell_length_c 5.67940300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000011
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTm3
_chemical_formula_sum 'Nd2 Tm6'
_cell_volume 254.93731456
_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 0.66666700 0.33333300 0.25000000 1
Nd Nd1 1 0.33333300 0.66666700 0.75000000 1
Tm Tm2 1 0.83559000 0.16441000 0.75000000 1
Tm Tm3 1 0.32881900 0.16441000 0.75000000 1
Tm Tm4 1 0.83559000 0.67118100 0.75000000 1
Tm Tm5 1 0.16441000 0.83559000 0.25000000 1
Tm Tm6 1 0.67118100 0.83559000 0.25000000 1
Tm Tm7 1 0.16441000 0.32881900 0.25000000 1
| 194 | 194 |
# generated using pymatgen
data_NdTm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19946201
_cell_length_b 7.19946201
_cell_length_c 5.67940300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTm3
_chemical_formula_sum 'Nd2 Tm6'
_cell_volume 254.93731468
_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 0.66666667 0.33333333 0.25000000 1.0
Nd Nd1 1 0.33333333 0.66666667 0.75000000 1.0
Tm Tm2 1 0.83559000 0.16441000 0.75000000 1.0
Tm Tm3 1 0.32882000 0.16441000 0.75000000 1.0
Tm Tm4 1 0.83559000 0.67118000 0.75000000 1.0
Tm Tm5 1 0.16441000 0.83559000 0.25000000 1.0
Tm Tm6 1 0.67118000 0.83559000 0.25000000 1.0
Tm Tm7 1 0.16441000 0.32882000 0.25000000 1.0
|
660 | 9,930 |
mp-862912
| -0.589845 | 0 |
PmHgAu2
| 0 |
['Pm', 'Hg', 'Au']
|
# generated using pymatgen
data_PmHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04112829
_cell_length_b 5.04112829
_cell_length_c 5.04112829
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmHgAu2
_chemical_formula_sum 'Pm1 Hg1 Au2'
_cell_volume 90.58749535
_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
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 |
# generated using pymatgen
data_PmHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12923200
_cell_length_b 7.12923200
_cell_length_c 7.12923200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmHgAu2
_chemical_formula_sum 'Pm4 Hg4 Au8'
_cell_volume 362.34998100
_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
Hg Hg4 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg5 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg6 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
661 | 30,198 |
mp-1219067
| -0.409098 | 0.1859 |
Sn5Ge2(SbTe5)2
| 0.019397 |
['Ge', 'Sb', 'Sn', 'Te']
|
# generated using pymatgen
data_Sn5Ge2(SbTe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40253874
_cell_length_b 4.40253874
_cell_length_c 37.64248033
_cell_angle_alpha 90.00000000
_cell_angle_beta 86.64752591
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn5Ge2(SbTe5)2
_chemical_formula_sum 'Sn5 Ge2 Sb2 Te10'
_cell_volume 630.40966649
_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
Sn Sn0 1 0.29961200 0.14980600 0.55058200 1
Sn Sn1 1 0.89799400 0.44899700 0.65300900 1
Sn Sn2 1 0.49761200 0.74880600 0.75358200 1
Sn Sn3 1 0.09677800 0.04838900 0.85483300 1
Sn Sn4 1 0.69422600 0.34711300 0.95866000 1
Ge Ge5 1 0.09561600 0.54780800 0.35657700 1
Ge Ge6 1 0.69888700 0.84944400 0.45166900 1
Sb Sb7 1 0.90363400 0.95181700 0.14454800 1
Sb Sb8 1 0.49786900 0.24893400 0.25319700 1
Te Te9 1 0.40160900 0.70080400 0.89758700 1
Te Te10 1 0.20252300 0.10126200 0.69621500 1
Te Te11 1 0.80242600 0.40121300 0.79636200 1
Te Te12 1 0.00708100 0.50354000 0.48937900 1
Te Te13 1 0.60360100 0.80180000 0.59459900 1
Te Te14 1 0.40346100 0.20173000 0.39480900 1
Te Te15 1 0.19859600 0.59929800 0.20210500 1
Te Te16 1 0.79985000 0.89992500 0.30022600 1
Te Te17 1 0.99948000 0.99974000 0.00078000 1
Te Te18 1 0.59914600 0.29957300 0.10128100 1
| 160 | 160 |
# generated using pymatgen
data_Sn5Ge2(SbTe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40253874
_cell_length_b 4.40253874
_cell_length_c 112.66969373
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn5Ge2(SbTe5)2
_chemical_formula_sum 'Sn15 Ge6 Sb6 Te30'
_cell_volume 1891.22899661
_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
Sn Sn0 1 0.66666667 0.33333333 0.18352700 1.0
Sn Sn1 1 0.33333333 0.66666667 0.21766933 1.0
Sn Sn2 1 0.00000000 0.00000000 0.25119367 1.0
Sn Sn3 1 0.66666667 0.33333333 0.28494400 1.0
Sn Sn4 1 0.33333333 0.66666667 0.31955300 1.0
Sn Sn5 1 0.33333333 0.66666667 0.51686033 1.0
Sn Sn6 1 0.00000000 0.00000000 0.55100267 1.0
Sn Sn7 1 0.66666667 0.33333333 0.58452700 1.0
Sn Sn8 1 0.33333333 0.66666667 0.61827733 1.0
Sn Sn9 1 0.00000000 0.00000000 0.65288633 1.0
Sn Sn10 1 0.00000000 0.00000000 0.85019367 1.0
Sn Sn11 1 0.66666667 0.33333333 0.88433600 1.0
Sn Sn12 1 0.33333333 0.66666667 0.91786033 1.0
Sn Sn13 1 0.00000000 0.00000000 0.95161067 1.0
Sn Sn14 1 0.66666667 0.33333333 0.98621967 1.0
Ge Ge15 1 0.33333333 0.66666667 0.11885867 1.0
Ge Ge16 1 0.00000000 0.00000000 0.15055600 1.0
Ge Ge17 1 0.00000000 0.00000000 0.45219200 1.0
Ge Ge18 1 0.66666667 0.33333333 0.48388933 1.0
Ge Ge19 1 0.66666667 0.33333333 0.78552533 1.0
Ge Ge20 1 0.33333333 0.66666667 0.81722267 1.0
Sb Sb21 1 0.00000000 0.00000000 0.04818233 1.0
Sb Sb22 1 0.66666667 0.33333333 0.08439867 1.0
Sb Sb23 1 0.66666667 0.33333333 0.38151567 1.0
Sb Sb24 1 0.33333333 0.66666667 0.41773200 1.0
Sb Sb25 1 0.33333333 0.66666667 0.71484900 1.0
Sb Sb26 1 0.00000000 0.00000000 0.75106533 1.0
Te Te27 1 0.00000000 0.00000000 0.29919533 1.0
Te Te28 1 0.66666667 0.33333333 0.23207133 1.0
Te Te29 1 0.33333333 0.66666667 0.26545367 1.0
Te Te30 1 0.33333333 0.66666667 0.16312600 1.0
Te Te31 1 0.00000000 0.00000000 0.19819933 1.0
Te Te32 1 0.66666667 0.33333333 0.13160267 1.0
Te Te33 1 0.33333333 0.66666667 0.06736800 1.0
Te Te34 1 0.00000000 0.00000000 0.10007500 1.0
Te Te35 1 0.00000000 0.00000000 0.00025967 1.0
Te Te36 1 0.66666667 0.33333333 0.03376000 1.0
Te Te37 1 0.66666667 0.33333333 0.63252867 1.0
Te Te38 1 0.33333333 0.66666667 0.56540467 1.0
Te Te39 1 0.00000000 0.00000000 0.59878700 1.0
Te Te40 1 0.00000000 0.00000000 0.49645933 1.0
Te Te41 1 0.66666667 0.33333333 0.53153267 1.0
Te Te42 1 0.33333333 0.66666667 0.46493600 1.0
Te Te43 1 0.00000000 0.00000000 0.40070133 1.0
Te Te44 1 0.66666667 0.33333333 0.43340833 1.0
Te Te45 1 0.66666667 0.33333333 0.33359300 1.0
Te Te46 1 0.33333333 0.66666667 0.36709333 1.0
Te Te47 1 0.33333333 0.66666667 0.96586200 1.0
Te Te48 1 0.00000000 0.00000000 0.89873800 1.0
Te Te49 1 0.66666667 0.33333333 0.93212033 1.0
Te Te50 1 0.66666667 0.33333333 0.82979267 1.0
Te Te51 1 0.33333333 0.66666667 0.86486600 1.0
Te Te52 1 0.00000000 0.00000000 0.79826933 1.0
Te Te53 1 0.66666667 0.33333333 0.73403467 1.0
Te Te54 1 0.33333333 0.66666667 0.76674167 1.0
Te Te55 1 0.33333333 0.66666667 0.66692633 1.0
Te Te56 1 0.00000000 0.00000000 0.70042667 1.0
|
662 | 34,090 |
mp-1147677
| -1.270263 | 0 |
Ca(Cu3O4)2
| 0.030675 |
['Ca', 'Cu', 'O']
|
# generated using pymatgen
data_Ca(Cu3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56039247
_cell_length_b 6.56039247
_cell_length_c 6.56039247
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(Cu3O4)2
_chemical_formula_sum 'Ca1 Cu6 O8'
_cell_volume 199.65236809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.00000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1
Cu Cu4 1 0.00000000 0.00000000 0.50000000 1
Cu Cu5 1 0.50000000 0.00000000 0.00000000 1
Cu Cu6 1 0.00000000 0.50000000 0.00000000 1
O O7 1 0.14524900 0.14524900 0.14524900 1
O O8 1 0.85475100 0.85475100 0.43574700 1
O O9 1 0.14524900 0.14524900 0.56425300 1
O O10 1 0.85475100 0.43574700 0.85475100 1
O O11 1 0.56425300 0.14524900 0.14524900 1
O O12 1 0.14524900 0.56425300 0.14524900 1
O O13 1 0.43574700 0.85475100 0.85475100 1
O O14 1 0.85475100 0.85475100 0.85475100 1
| 225 | 225 |
# generated using pymatgen
data_Ca(Cu3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27779601
_cell_length_b 9.27779601
_cell_length_c 9.27779601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(Cu3O4)2
_chemical_formula_sum 'Ca4 Cu24 O32'
_cell_volume 798.60947380
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.25000000 0.75000000 1.0
Cu Cu5 1 0.75000000 0.00000000 0.25000000 1.0
Cu Cu6 1 0.75000000 0.25000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.25000000 0.25000000 1.0
Cu Cu8 1 0.75000000 0.00000000 0.75000000 1.0
Cu Cu9 1 0.75000000 0.75000000 0.00000000 1.0
Cu Cu10 1 0.00000000 0.75000000 0.25000000 1.0
Cu Cu11 1 0.75000000 0.50000000 0.75000000 1.0
Cu Cu12 1 0.75000000 0.75000000 0.50000000 1.0
Cu Cu13 1 0.00000000 0.75000000 0.75000000 1.0
Cu Cu14 1 0.75000000 0.50000000 0.25000000 1.0
Cu Cu15 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu16 1 0.50000000 0.25000000 0.25000000 1.0
Cu Cu17 1 0.25000000 0.00000000 0.75000000 1.0
Cu Cu18 1 0.25000000 0.25000000 0.50000000 1.0
Cu Cu19 1 0.50000000 0.25000000 0.75000000 1.0
Cu Cu20 1 0.25000000 0.00000000 0.25000000 1.0
Cu Cu21 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu22 1 0.50000000 0.75000000 0.75000000 1.0
Cu Cu23 1 0.25000000 0.50000000 0.25000000 1.0
Cu Cu24 1 0.25000000 0.75000000 0.00000000 1.0
Cu Cu25 1 0.50000000 0.75000000 0.25000000 1.0
Cu Cu26 1 0.25000000 0.50000000 0.75000000 1.0
Cu Cu27 1 0.25000000 0.25000000 0.00000000 1.0
O O28 1 0.64524900 0.14524900 0.64524900 1.0
O O29 1 0.85475100 0.14524900 0.14524900 1.0
O O30 1 0.64524900 0.35475100 0.85475100 1.0
O O31 1 0.64524900 0.14524900 0.35475100 1.0
O O32 1 0.85475100 0.14524900 0.85475100 1.0
O O33 1 0.85475100 0.35475100 0.64524900 1.0
O O34 1 0.64524900 0.35475100 0.14524900 1.0
O O35 1 0.85475100 0.35475100 0.35475100 1.0
O O36 1 0.64524900 0.64524900 0.14524900 1.0
O O37 1 0.85475100 0.64524900 0.64524900 1.0
O O38 1 0.64524900 0.85475100 0.35475100 1.0
O O39 1 0.64524900 0.64524900 0.85475100 1.0
O O40 1 0.85475100 0.64524900 0.35475100 1.0
O O41 1 0.85475100 0.85475100 0.14524900 1.0
O O42 1 0.64524900 0.85475100 0.64524900 1.0
O O43 1 0.85475100 0.85475100 0.85475100 1.0
O O44 1 0.14524900 0.14524900 0.14524900 1.0
O O45 1 0.35475100 0.14524900 0.64524900 1.0
O O46 1 0.14524900 0.35475100 0.35475100 1.0
O O47 1 0.14524900 0.14524900 0.85475100 1.0
O O48 1 0.35475100 0.14524900 0.35475100 1.0
O O49 1 0.35475100 0.35475100 0.14524900 1.0
O O50 1 0.14524900 0.35475100 0.64524900 1.0
O O51 1 0.35475100 0.35475100 0.85475100 1.0
O O52 1 0.14524900 0.64524900 0.64524900 1.0
O O53 1 0.35475100 0.64524900 0.14524900 1.0
O O54 1 0.14524900 0.85475100 0.85475100 1.0
O O55 1 0.14524900 0.64524900 0.35475100 1.0
O O56 1 0.35475100 0.64524900 0.85475100 1.0
O O57 1 0.35475100 0.85475100 0.64524900 1.0
O O58 1 0.14524900 0.85475100 0.14524900 1.0
O O59 1 0.35475100 0.85475100 0.35475100 1.0
|
663 | 11,529 |
mp-1078613
| -1.282042 | 0 |
DyPt
| 0 |
['Dy', 'Pt']
|
# generated using pymatgen
data_DyPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55613500
_cell_length_b 5.57155000
_cell_length_c 7.04034900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyPt
_chemical_formula_sum 'Dy4 Pt4'
_cell_volume 178.71738635
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.36205200 0.68115800 1
Dy Dy1 1 0.25000000 0.13794800 0.18115800 1
Dy Dy2 1 0.75000000 0.63794800 0.31884200 1
Dy Dy3 1 0.75000000 0.86205200 0.81884200 1
Pt Pt4 1 0.25000000 0.84760400 0.54519400 1
Pt Pt5 1 0.25000000 0.65239600 0.04519400 1
Pt Pt6 1 0.75000000 0.15239600 0.45480600 1
Pt Pt7 1 0.75000000 0.34760400 0.95480600 1
| 62 | 62 |
# generated using pymatgen
data_DyPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55613500
_cell_length_b 5.57155000
_cell_length_c 7.04034900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyPt
_chemical_formula_sum 'Dy4 Pt4'
_cell_volume 178.71738635
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.36205200 0.68115800 1.0
Dy Dy1 1 0.25000000 0.13794800 0.18115800 1.0
Dy Dy2 1 0.75000000 0.63794800 0.31884200 1.0
Dy Dy3 1 0.75000000 0.86205200 0.81884200 1.0
Pt Pt4 1 0.25000000 0.84760400 0.54519400 1.0
Pt Pt5 1 0.25000000 0.65239600 0.04519400 1.0
Pt Pt6 1 0.75000000 0.15239600 0.45480600 1.0
Pt Pt7 1 0.75000000 0.34760400 0.95480600 1.0
|
664 | 6,247 |
mp-2001
| -0.364755 | 0 |
LaTl3
| 0 |
['La', 'Tl']
|
# generated using pymatgen
data_LaTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90774600
_cell_length_b 4.90774600
_cell_length_c 4.90774600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTl3
_chemical_formula_sum 'La1 Tl3'
_cell_volume 118.20782685
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1
Tl Tl3 1 0.50000000 0.00000000 0.50000000 1
| 221 | 221 |
# generated using pymatgen
data_LaTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90774600
_cell_length_b 4.90774600
_cell_length_c 4.90774600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTl3
_chemical_formula_sum 'La1 Tl3'
_cell_volume 118.20782685
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl3 1 0.50000000 0.00000000 0.50000000 1.0
|
665 | 27,299 |
mp-16613
| -2.224651 | 0.5989 |
AlAuO2
| 0.012329 |
['Al', 'Au', 'O']
|
# generated using pymatgen
data_AlAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93385752
_cell_length_b 2.93385752
_cell_length_c 12.37706800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998908
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAuO2
_chemical_formula_sum 'Al2 Au2 O4'
_cell_volume 92.26277080
_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 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Au Au2 1 0.66666700 0.33333300 0.75000000 1
Au Au3 1 0.33333300 0.66666700 0.25000000 1
O O4 1 0.33333300 0.66666700 0.42336600 1
O O5 1 0.66666700 0.33333300 0.92336600 1
O O6 1 0.33333300 0.66666700 0.07663400 1
O O7 1 0.66666700 0.33333300 0.57663400 1
| 194 | 194 |
# generated using pymatgen
data_AlAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93385752
_cell_length_b 2.93385752
_cell_length_c 12.37706800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAuO2
_chemical_formula_sum 'Al2 Au2 O4'
_cell_volume 92.26276092
_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 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.50000000 1.0
Au Au2 1 0.66666667 0.33333333 0.75000000 1.0
Au Au3 1 0.33333333 0.66666667 0.25000000 1.0
O O4 1 0.33333333 0.66666667 0.42336600 1.0
O O5 1 0.66666667 0.33333333 0.92336600 1.0
O O6 1 0.33333333 0.66666667 0.07663400 1.0
O O7 1 0.66666667 0.33333333 0.57663400 1.0
|
666 | 15,600 |
mp-1185233
| -0.308968 | 0.0479 |
Li2YIn
| 0 |
['In', 'Li', 'Y']
|
# generated using pymatgen
data_Li2YIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85084727
_cell_length_b 4.85084727
_cell_length_c 4.85084727
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2YIn
_chemical_formula_sum 'Li2 Y1 In1'
_cell_volume 80.71194358
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 |
# generated using pymatgen
data_Li2YIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86013400
_cell_length_b 6.86013400
_cell_length_c 6.86013400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2YIn
_chemical_formula_sum 'Li8 Y4 In4'
_cell_volume 322.84777408
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.75000000 0.25000000 0.75000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.25000000 0.25000000 0.25000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 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
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
|
667 | 37,608 |
mp-1179094
| -0.608498 | 1.5265 |
SrH2
| 0.044132 |
['H', 'Sr']
|
# generated using pymatgen
data_SrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12805023
_cell_length_b 4.12805023
_cell_length_c 5.73083700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.59901802
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH2
_chemical_formula_sum 'Sr2 H4'
_cell_volume 84.05923122
_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 0.33799500 0.66200500 0.75000000 1
Sr Sr1 1 0.66200500 0.33799500 0.25000000 1
H H2 1 0.66829700 0.33170300 0.75000000 1
H H3 1 0.33170300 0.66829700 0.25000000 1
H H4 1 0.00000000 0.00000000 0.50000000 1
H H5 1 0.00000000 0.00000000 0.00000000 1
| 63 | 63 |
# generated using pymatgen
data_SrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09061800
_cell_length_b 7.17147399
_cell_length_c 5.73083700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH2
_chemical_formula_sum 'Sr4 H8'
_cell_volume 168.11846208
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.16200500 0.25000000 1.0
Sr Sr1 1 0.00000000 0.33799500 0.75000000 1.0
Sr Sr2 1 0.00000000 0.66200500 0.25000000 1.0
Sr Sr3 1 0.50000000 0.83799500 0.75000000 1.0
H H4 1 0.00000000 0.33170300 0.25000000 1.0
H H5 1 0.50000000 0.16829700 0.75000000 1.0
H H6 1 0.00000000 0.00000000 0.00000000 1.0
H H7 1 0.00000000 0.00000000 0.50000000 1.0
H H8 1 0.50000000 0.83170300 0.25000000 1.0
H H9 1 0.00000000 0.66829700 0.75000000 1.0
H H10 1 0.50000000 0.50000000 0.00000000 1.0
H H11 1 0.50000000 0.50000000 0.50000000 1.0
|
668 | 33,136 |
mp-1206416
| -0.337474 | 0 |
Ho(AlSi)2
| 0.028523 |
['Al', 'Ho', 'Si']
|
# generated using pymatgen
data_Ho(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21543096
_cell_length_b 4.21543096
_cell_length_c 6.50728400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998369
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(AlSi)2
_chemical_formula_sum 'Ho1 Al2 Si2'
_cell_volume 100.14157698
_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
Al Al1 1 0.66666700 0.33333300 0.35504200 1
Al Al2 1 0.33333300 0.66666700 0.64495800 1
Si Si3 1 0.66666700 0.33333300 0.74153400 1
Si Si4 1 0.33333300 0.66666700 0.25846600 1
| 164 | 164 |
# generated using pymatgen
data_Ho(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21543096
_cell_length_b 4.21543096
_cell_length_c 6.50728400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(AlSi)2
_chemical_formula_sum 'Ho1 Al2 Si2'
_cell_volume 100.14156049
_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 1.0
Al Al1 1 0.66666667 0.33333333 0.35504200 1.0
Al Al2 1 0.33333333 0.66666667 0.64495800 1.0
Si Si3 1 0.66666667 0.33333333 0.74153400 1.0
Si Si4 1 0.33333333 0.66666667 0.25846600 1.0
|
669 | 25,570 |
mp-1106177
| -0.326953 | 0 |
Ga3Ni5Sn2
| 0.009444 |
['Ga', 'Ni', 'Sn']
|
# generated using pymatgen
data_Ga3Ni5Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10551400
_cell_length_b 6.53036294
_cell_length_c 11.54636200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.32099988
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Ni5Sn2
_chemical_formula_sum 'Ga6 Ni10 Sn4'
_cell_volume 293.87201614
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.83153500 0.66307000 0.47363300 1
Ga Ga1 1 0.16846500 0.33693000 0.52636700 1
Ga Ga2 1 0.83153500 0.66307000 0.02636700 1
Ga Ga3 1 0.16846500 0.33693000 0.97363300 1
Ga Ga4 1 0.50000000 0.00000000 0.50000000 1
Ga Ga5 1 0.50000000 0.00000000 0.00000000 1
Ni Ni6 1 0.65916100 0.31832100 0.37745200 1
Ni Ni7 1 0.34083900 0.68167900 0.62254800 1
Ni Ni8 1 0.65916100 0.31832100 0.12254800 1
Ni Ni9 1 0.34083900 0.68167900 0.87745200 1
Ni Ni10 1 0.01991400 0.03982800 0.38044500 1
Ni Ni11 1 0.98008600 0.96017200 0.61955500 1
Ni Ni12 1 0.01991400 0.03982800 0.11955500 1
Ni Ni13 1 0.98008600 0.96017200 0.88044500 1
Ni Ni14 1 0.83889300 0.67778700 0.25000000 1
Ni Ni15 1 0.16110700 0.32221300 0.75000000 1
Sn Sn16 1 0.20768400 0.41536800 0.25000000 1
Sn Sn17 1 0.79231600 0.58463200 0.75000000 1
Sn Sn18 1 0.46785100 0.93570200 0.25000000 1
Sn Sn19 1 0.53214900 0.06429800 0.75000000 1
| 63 | 63 |
# generated using pymatgen
data_Ga3Ni5Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10551400
_cell_length_b 12.39868200
_cell_length_c 11.54636200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Ni5Sn2
_chemical_formula_sum 'Ga12 Ni20 Sn8'
_cell_volume 587.74403222
_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
Ga Ga0 1 0.50000000 0.33153500 0.47363300 1.0
Ga Ga1 1 0.00000000 0.16846500 0.52636700 1.0
Ga Ga2 1 0.50000000 0.33153500 0.02636700 1.0
Ga Ga3 1 0.00000000 0.16846500 0.97363300 1.0
Ga Ga4 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga6 1 0.00000000 0.83153500 0.47363300 1.0
Ga Ga7 1 0.50000000 0.66846500 0.52636700 1.0
Ga Ga8 1 0.00000000 0.83153500 0.02636700 1.0
Ga Ga9 1 0.50000000 0.66846500 0.97363300 1.0
Ga Ga10 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga11 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni12 1 0.50000000 0.15916050 0.37745200 1.0
Ni Ni13 1 0.00000000 0.34083950 0.62254800 1.0
Ni Ni14 1 0.50000000 0.15916050 0.12254800 1.0
Ni Ni15 1 0.00000000 0.34083950 0.87745200 1.0
Ni Ni16 1 0.00000000 0.01991400 0.38044500 1.0
Ni Ni17 1 0.50000000 0.48008600 0.61955500 1.0
Ni Ni18 1 0.00000000 0.01991400 0.11955500 1.0
Ni Ni19 1 0.50000000 0.48008600 0.88044500 1.0
Ni Ni20 1 0.50000000 0.33889350 0.25000000 1.0
Ni Ni21 1 0.00000000 0.16110650 0.75000000 1.0
Ni Ni22 1 0.00000000 0.65916050 0.37745200 1.0
Ni Ni23 1 0.50000000 0.84083950 0.62254800 1.0
Ni Ni24 1 0.00000000 0.65916050 0.12254800 1.0
Ni Ni25 1 0.50000000 0.84083950 0.87745200 1.0
Ni Ni26 1 0.50000000 0.51991400 0.38044500 1.0
Ni Ni27 1 0.00000000 0.98008600 0.61955500 1.0
Ni Ni28 1 0.50000000 0.51991400 0.11955500 1.0
Ni Ni29 1 0.00000000 0.98008600 0.88044500 1.0
Ni Ni30 1 0.00000000 0.83889350 0.25000000 1.0
Ni Ni31 1 0.50000000 0.66110650 0.75000000 1.0
Sn Sn32 1 0.00000000 0.20768400 0.25000000 1.0
Sn Sn33 1 0.50000000 0.29231600 0.75000000 1.0
Sn Sn34 1 0.00000000 0.46785100 0.25000000 1.0
Sn Sn35 1 0.50000000 0.03214900 0.75000000 1.0
Sn Sn36 1 0.50000000 0.70768400 0.25000000 1.0
Sn Sn37 1 0.00000000 0.79231600 0.75000000 1.0
Sn Sn38 1 0.50000000 0.96785100 0.25000000 1.0
Sn Sn39 1 0.00000000 0.53214900 0.75000000 1.0
|
670 | 40,523 |
mp-1067933
| -0.726482 | 2.2622 |
PbS
| 0.058042 |
['Pb', 'S']
|
# generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24533476
_cell_length_b 4.24533476
_cell_length_c 11.31214498
_cell_angle_alpha 85.97736496
_cell_angle_beta 85.97736496
_cell_angle_gamma 90.00011452
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS
_chemical_formula_sum 'Pb2 S2'
_cell_volume 202.87150361
_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
Pb Pb0 1 0.77382400 0.77382400 0.37490200 1
Pb Pb1 1 0.22617600 0.22617600 0.62509800 1
S S2 1 0.27108000 0.27108000 0.38588400 1
S S3 1 0.72892000 0.72892000 0.61411600 1
| 12 | 12 |
# generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00380399
_cell_length_b 6.00381599
_cell_length_c 11.31214498
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.69356401
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS
_chemical_formula_sum 'Pb4 S4'
_cell_volume 405.74300659
_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
Pb Pb0 1 0.77382400 0.00000000 0.62509800 1.0
Pb Pb1 1 0.22617600 0.00000000 0.37490200 1.0
Pb Pb2 1 0.27382400 0.50000000 0.62509800 1.0
Pb Pb3 1 0.72617600 0.50000000 0.37490200 1.0
S S4 1 0.27108000 0.00000000 0.61411600 1.0
S S5 1 0.72892000 0.00000000 0.38588400 1.0
S S6 1 0.77108000 0.50000000 0.61411600 1.0
S S7 1 0.22892000 0.50000000 0.38588400 1.0
|
671 | 34,443 |
mp-761066
| -2.277302 | 3.1657 |
NaNiPO4
| 0.031696 |
['Na', 'Ni', 'O', 'P']
|
# generated using pymatgen
data_NaNiPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99089833
_cell_length_b 4.99089695
_cell_length_c 6.76212407
_cell_angle_alpha 90.01392541
_cell_angle_beta 90.01390483
_cell_angle_gamma 64.90553596
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNiPO4
_chemical_formula_sum 'Na2 Ni2 P2 O8'
_cell_volume 152.53922928
_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 0.31336200 0.31336600 0.74998400 1
Na Na1 1 0.68664500 0.68664900 0.25001800 1
Ni Ni2 1 0.99986700 0.00000700 0.49998200 1
Ni Ni3 1 0.00010000 0.99991300 0.99999900 1
P P4 1 0.33688000 0.33688300 0.25000500 1
P P5 1 0.66312300 0.66312600 0.75000200 1
O O6 1 0.20970100 0.68621200 0.25001600 1
O O7 1 0.31380000 0.79030900 0.74998600 1
O O8 1 0.79030500 0.31380400 0.74998300 1
O O9 1 0.68620800 0.20970500 0.25001900 1
O O10 1 0.23202600 0.23203100 0.43506700 1
O O11 1 0.76797200 0.76797700 0.56493500 1
O O12 1 0.23204400 0.23204800 0.06497300 1
O O13 1 0.76796700 0.76797100 0.93503000 1
| 63 | 63 |
# generated using pymatgen
data_NaNiPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35627300
_cell_length_b 8.42297908
_cell_length_c 6.76212407
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNiPO4
_chemical_formula_sum 'Na4 Ni4 P4 O16'
_cell_volume 305.07847078
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.31335850 0.25000000 1.0
Na Na1 1 0.00000000 0.68664150 0.75000000 1.0
Na Na2 1 0.50000000 0.81335850 0.25000000 1.0
Na Na3 1 0.50000000 0.18664150 0.75000000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.50000000 1.0
P P8 1 0.00000000 0.33687600 0.75000000 1.0
P P9 1 0.00000000 0.66312400 0.25000000 1.0
P P10 1 0.50000000 0.83687600 0.75000000 1.0
P P11 1 0.50000000 0.16312400 0.25000000 1.0
O O12 1 0.76174650 0.44795100 0.75000000 1.0
O O13 1 0.76174650 0.55204900 0.25000000 1.0
O O14 1 0.23825350 0.55204900 0.25000000 1.0
O O15 1 0.23825350 0.44795100 0.75000000 1.0
O O16 1 0.00000000 0.23202300 0.93506600 1.0
O O17 1 0.00000000 0.76797700 0.06493400 1.0
O O18 1 0.00000000 0.23202300 0.56493400 1.0
O O19 1 0.00000000 0.76797700 0.43506600 1.0
O O20 1 0.26174650 0.94795100 0.75000000 1.0
O O21 1 0.26174650 0.05204900 0.25000000 1.0
O O22 1 0.73825350 0.05204900 0.25000000 1.0
O O23 1 0.73825350 0.94795100 0.75000000 1.0
O O24 1 0.50000000 0.73202300 0.93506600 1.0
O O25 1 0.50000000 0.26797700 0.06493400 1.0
O O26 1 0.50000000 0.73202300 0.56493400 1.0
O O27 1 0.50000000 0.26797700 0.43506600 1.0
|
672 | 28,511 |
mp-1025422
| -0.447843 | 0 |
HoGe3
| 0.015239 |
['Ge', 'Ho']
|
# generated using pymatgen
data_HoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65443638
_cell_length_b 10.65443638
_cell_length_c 3.94033100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.20132931
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGe3
_chemical_formula_sum 'Ho2 Ge6'
_cell_volume 166.10119612
_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 0.08265600 0.91734400 0.25000000 1
Ho Ho1 1 0.91734400 0.08265600 0.75000000 1
Ge Ge2 1 0.80896600 0.19103400 0.25000000 1
Ge Ge3 1 0.19103400 0.80896600 0.75000000 1
Ge Ge4 1 0.68939500 0.31060500 0.25000000 1
Ge Ge5 1 0.31060500 0.68939500 0.75000000 1
Ge Ge6 1 0.46036300 0.53963700 0.25000000 1
Ge Ge7 1 0.53963700 0.46036300 0.75000000 1
| 63 | 63 |
# generated using pymatgen
data_HoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02916800
_cell_length_b 20.92448001
_cell_length_c 3.94033100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGe3
_chemical_formula_sum 'Ho4 Ge12'
_cell_volume 332.20239248
_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
Ho Ho0 1 0.50000000 0.41734400 0.75000000 1.0
Ho Ho1 1 0.00000000 0.08265600 0.25000000 1.0
Ho Ho2 1 0.00000000 0.91734400 0.75000000 1.0
Ho Ho3 1 0.50000000 0.58265600 0.25000000 1.0
Ge Ge4 1 0.00000000 0.19103400 0.75000000 1.0
Ge Ge5 1 0.50000000 0.30896600 0.25000000 1.0
Ge Ge6 1 0.00000000 0.31060500 0.75000000 1.0
Ge Ge7 1 0.50000000 0.18939500 0.25000000 1.0
Ge Ge8 1 0.50000000 0.03963700 0.75000000 1.0
Ge Ge9 1 0.00000000 0.46036300 0.25000000 1.0
Ge Ge10 1 0.50000000 0.69103400 0.75000000 1.0
Ge Ge11 1 0.00000000 0.80896600 0.25000000 1.0
Ge Ge12 1 0.50000000 0.81060500 0.75000000 1.0
Ge Ge13 1 0.00000000 0.68939500 0.25000000 1.0
Ge Ge14 1 0.00000000 0.53963700 0.75000000 1.0
Ge Ge15 1 0.50000000 0.96036300 0.25000000 1.0
|
673 | 25,529 |
mp-1078716
| -2.588434 | 0 |
SrMoO3
| 0.009093 |
['Mo', 'O', 'Sr']
|
# generated using pymatgen
data_SrMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77399566
_cell_length_b 5.77399566
_cell_length_c 5.77399566
_cell_angle_alpha 121.27370561
_cell_angle_beta 119.92282174
_cell_angle_gamma 88.97091685
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMoO3
_chemical_formula_sum 'Sr2 Mo2 O6'
_cell_volume 134.83919838
_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 0.24521400 0.75000000 0.49521400 1
Sr Sr1 1 0.75478600 0.25000000 0.50478600 1
Mo Mo2 1 0.50000000 0.50000000 0.00000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.67729100 0.75000000 0.92729100 1
O O5 1 0.32270900 0.25000000 0.07270900 1
O O6 1 0.20696800 0.20696800 0.50000000 1
O O7 1 0.79303200 0.29303200 0.00000000 1
O O8 1 0.20696800 0.70696800 0.00000000 1
O O9 1 0.79303200 0.79303200 0.50000000 1
| 74 | 74 |
# generated using pymatgen
data_SrMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66248000
_cell_length_b 5.78073000
_cell_length_c 8.23866400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMoO3
_chemical_formula_sum 'Sr4 Mo4 O12'
_cell_volume 269.67839658
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50478600 0.25000000 1.0
Sr Sr1 1 0.00000000 0.49521400 0.75000000 1.0
Sr Sr2 1 0.50000000 0.00478600 0.75000000 1.0
Sr Sr3 1 0.50000000 0.99521400 0.25000000 1.0
Mo Mo4 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo5 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo6 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.57270900 0.75000000 1.0
O O9 1 0.50000000 0.42729100 0.25000000 1.0
O O10 1 0.75000000 0.75000000 0.04303200 1.0
O O11 1 0.75000000 0.25000000 0.95696800 1.0
O O12 1 0.25000000 0.75000000 0.04303200 1.0
O O13 1 0.25000000 0.25000000 0.95696800 1.0
O O14 1 0.00000000 0.07270900 0.25000000 1.0
O O15 1 0.00000000 0.92729100 0.75000000 1.0
O O16 1 0.25000000 0.25000000 0.54303200 1.0
O O17 1 0.25000000 0.75000000 0.45696800 1.0
O O18 1 0.75000000 0.25000000 0.54303200 1.0
O O19 1 0.75000000 0.75000000 0.45696800 1.0
|
674 | 17,046 |
mp-1095130
| -0.574011 | 0 |
DySiAg
| 0 |
['Ag', 'Dy', 'Si']
|
# generated using pymatgen
data_DySiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05486002
_cell_length_b 7.05486002
_cell_length_c 4.19685000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000016
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySiAg
_chemical_formula_sum 'Dy3 Si3 Ag3'
_cell_volume 180.89679820
_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
Dy Dy0 1 0.41919000 0.41919000 0.50000000 1
Dy Dy1 1 0.58081000 0.00000000 0.50000000 1
Dy Dy2 1 0.00000000 0.58081000 0.50000000 1
Si Si3 1 0.66666700 0.33333300 0.00000000 1
Si Si4 1 0.33333300 0.66666700 0.00000000 1
Si Si5 1 0.00000000 0.00000000 0.50000000 1
Ag Ag6 1 0.75023700 0.75023700 0.00000000 1
Ag Ag7 1 0.24976300 0.00000000 0.00000000 1
Ag Ag8 1 0.00000000 0.24976300 0.00000000 1
| 189 | 189 |
# generated using pymatgen
data_DySiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05486002
_cell_length_b 7.05486002
_cell_length_c 4.19685000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySiAg
_chemical_formula_sum 'Dy3 Si3 Ag3'
_cell_volume 180.89679864
_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
Dy Dy0 1 0.41919000 0.41919000 0.50000000 1.0
Dy Dy1 1 0.58081000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.00000000 0.58081000 0.50000000 1.0
Si Si3 1 0.66666667 0.33333333 0.00000000 1.0
Si Si4 1 0.33333333 0.66666667 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.75023700 0.75023700 0.00000000 1.0
Ag Ag7 1 0.24976300 0.00000000 0.00000000 1.0
Ag Ag8 1 0.00000000 0.24976300 0.00000000 1.0
|
675 | 8,349 |
mp-542587
| -0.412468 | 0 |
Ge3Pt2
| 0 |
['Ge', 'Pt']
|
# generated using pymatgen
data_Ge3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45144900
_cell_length_b 6.31267400
_cell_length_c 16.61627600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge3Pt2
_chemical_formula_sum 'Ge12 Pt8'
_cell_volume 362.03330066
_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
Ge Ge0 1 0.25000000 0.94146900 0.42887300 1
Ge Ge1 1 0.25000000 0.84132400 0.73140100 1
Ge Ge2 1 0.75000000 0.05853100 0.57112700 1
Ge Ge3 1 0.25000000 0.55853100 0.92887300 1
Ge Ge4 1 0.75000000 0.41488800 0.38744300 1
Ge Ge5 1 0.25000000 0.58511200 0.61255700 1
Ge Ge6 1 0.75000000 0.44146900 0.07112700 1
Ge Ge7 1 0.75000000 0.34132400 0.76859900 1
Ge Ge8 1 0.75000000 0.15867600 0.26859900 1
Ge Ge9 1 0.25000000 0.65867600 0.23140100 1
Ge Ge10 1 0.75000000 0.08511200 0.88744300 1
Ge Ge11 1 0.25000000 0.91488800 0.11255700 1
Pt Pt12 1 0.25000000 0.20632000 0.67041000 1
Pt Pt13 1 0.25000000 0.19569600 0.99319000 1
Pt Pt14 1 0.25000000 0.29368000 0.17041000 1
Pt Pt15 1 0.75000000 0.69569600 0.50681000 1
Pt Pt16 1 0.25000000 0.30430400 0.49319000 1
Pt Pt17 1 0.75000000 0.70632000 0.82959000 1
Pt Pt18 1 0.75000000 0.79368000 0.32959000 1
Pt Pt19 1 0.75000000 0.80430400 0.00681000 1
| 62 | 62 |
# generated using pymatgen
data_Ge3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45144900
_cell_length_b 6.31267400
_cell_length_c 16.61627600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge3Pt2
_chemical_formula_sum 'Ge12 Pt8'
_cell_volume 362.03330066
_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
Ge Ge0 1 0.25000000 0.94146900 0.42887300 1.0
Ge Ge1 1 0.25000000 0.84132400 0.73140100 1.0
Ge Ge2 1 0.75000000 0.05853100 0.57112700 1.0
Ge Ge3 1 0.25000000 0.55853100 0.92887300 1.0
Ge Ge4 1 0.75000000 0.41488800 0.38744300 1.0
Ge Ge5 1 0.25000000 0.58511200 0.61255700 1.0
Ge Ge6 1 0.75000000 0.44146900 0.07112700 1.0
Ge Ge7 1 0.75000000 0.34132400 0.76859900 1.0
Ge Ge8 1 0.75000000 0.15867600 0.26859900 1.0
Ge Ge9 1 0.25000000 0.65867600 0.23140100 1.0
Ge Ge10 1 0.75000000 0.08511200 0.88744300 1.0
Ge Ge11 1 0.25000000 0.91488800 0.11255700 1.0
Pt Pt12 1 0.25000000 0.20632000 0.67041000 1.0
Pt Pt13 1 0.25000000 0.19569600 0.99319000 1.0
Pt Pt14 1 0.25000000 0.29368000 0.17041000 1.0
Pt Pt15 1 0.75000000 0.69569600 0.50681000 1.0
Pt Pt16 1 0.25000000 0.30430400 0.49319000 1.0
Pt Pt17 1 0.75000000 0.70632000 0.82959000 1.0
Pt Pt18 1 0.75000000 0.79368000 0.32959000 1.0
Pt Pt19 1 0.75000000 0.80430400 0.00681000 1.0
|
676 | 15,655 |
mp-1206857
| -0.811899 | 0 |
SmSnIr
| 0 |
['Ir', 'Sm', 'Sn']
|
# generated using pymatgen
data_SmSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45824197
_cell_length_b 7.45824197
_cell_length_c 4.14575400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999970
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSnIr
_chemical_formula_sum 'Sm3 Sn3 Ir3'
_cell_volume 199.71335127
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.59135400 0.00000000 0.00000000 1
Sm Sm1 1 0.00000000 0.59135400 0.00000000 1
Sm Sm2 1 0.40864600 0.40864600 0.00000000 1
Sn Sn3 1 0.25183100 0.00000000 0.50000000 1
Sn Sn4 1 0.00000000 0.25183100 0.50000000 1
Sn Sn5 1 0.74816900 0.74816900 0.50000000 1
Ir Ir6 1 0.33333300 0.66666700 0.50000000 1
Ir Ir7 1 0.66666700 0.33333300 0.50000000 1
Ir Ir8 1 0.00000000 0.00000000 0.00000000 1
| 189 | 189 |
# generated using pymatgen
data_SmSnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45824197
_cell_length_b 7.45824197
_cell_length_c 4.14575400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSnIr
_chemical_formula_sum 'Sm3 Sn3 Ir3'
_cell_volume 199.71335089
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.59135400 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.59135400 0.00000000 1.0
Sm Sm2 1 0.40864600 0.40864600 0.00000000 1.0
Sn Sn3 1 0.25183100 0.00000000 0.50000000 1.0
Sn Sn4 1 0.00000000 0.25183100 0.50000000 1.0
Sn Sn5 1 0.74816900 0.74816900 0.50000000 1.0
Ir Ir6 1 0.33333333 0.66666667 0.50000000 1.0
Ir Ir7 1 0.66666667 0.33333333 0.50000000 1.0
Ir Ir8 1 0.00000000 0.00000000 0.00000000 1.0
|
677 | 33,170 |
mp-1216628
| -2.076466 | 0.44 |
Tm4MnS7
| 0.027764 |
['Mn', 'S', 'Tm']
|
# generated using pymatgen
data_Tm4MnS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48001411
_cell_length_b 6.48001411
_cell_length_c 11.36318899
_cell_angle_alpha 75.95324064
_cell_angle_beta 75.95324064
_cell_angle_gamma 33.70463902
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4MnS7
_chemical_formula_sum 'Tm4 Mn1 S7'
_cell_volume 256.11843324
_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 0.69332400 0.69332400 0.20302000 1
Tm Tm1 1 0.30596200 0.30596200 0.80280700 1
Tm Tm2 1 0.99988500 0.99988500 0.00525000 1
Tm Tm3 1 0.11426800 0.11426800 0.56752800 1
Mn Mn4 1 0.88557000 0.88557000 0.42107500 1
S S5 1 0.74373800 0.74373800 0.64136700 1
S S6 1 0.26686500 0.26686500 0.35240200 1
S S7 1 0.33905700 0.33905700 0.05083700 1
S S8 1 0.65954400 0.65954400 0.94883500 1
S S9 1 0.03467200 0.03467200 0.22455100 1
S S10 1 0.96299200 0.96299200 0.78450300 1
S S11 1 0.49412200 0.49412200 0.49782400 1
| 8 | 8 |
# generated using pymatgen
data_Tm4MnS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40346201
_cell_length_b 3.75718800
_cell_length_c 11.36318899
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.69092210
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4MnS7
_chemical_formula_sum 'Tm8 Mn2 S14'
_cell_volume 512.23686719
_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 0.69332400 0.00000000 0.79698000 1.0
Tm Tm1 1 0.80596200 0.50000000 0.19719300 1.0
Tm Tm2 1 0.99988500 0.00000000 0.99475000 1.0
Tm Tm3 1 0.61426800 0.50000000 0.43247200 1.0
Tm Tm4 1 0.19332400 0.50000000 0.79698000 1.0
Tm Tm5 1 0.30596200 0.00000000 0.19719300 1.0
Tm Tm6 1 0.49988500 0.50000000 0.99475000 1.0
Tm Tm7 1 0.11426800 0.00000000 0.43247200 1.0
Mn Mn8 1 0.88557000 0.00000000 0.57892500 1.0
Mn Mn9 1 0.38557000 0.50000000 0.57892500 1.0
S S10 1 0.74373800 0.00000000 0.35863300 1.0
S S11 1 0.76686500 0.50000000 0.64759800 1.0
S S12 1 0.83905700 0.50000000 0.94916300 1.0
S S13 1 0.65954400 0.00000000 0.05116500 1.0
S S14 1 0.53467200 0.50000000 0.77544900 1.0
S S15 1 0.96299200 0.00000000 0.21549700 1.0
S S16 1 0.99412200 0.50000000 0.50217600 1.0
S S17 1 0.24373800 0.50000000 0.35863300 1.0
S S18 1 0.26686500 0.00000000 0.64759800 1.0
S S19 1 0.33905700 0.00000000 0.94916300 1.0
S S20 1 0.15954400 0.50000000 0.05116500 1.0
S S21 1 0.03467200 0.00000000 0.77544900 1.0
S S22 1 0.46299200 0.50000000 0.21549700 1.0
S S23 1 0.49412200 0.00000000 0.50217600 1.0
|
678 | 18,454 |
mp-865736
| -0.701086 | 0 |
YbBiPd2
| 0 |
['Bi', 'Pd', 'Yb']
|
# generated using pymatgen
data_YbBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87882324
_cell_length_b 4.87882324
_cell_length_c 4.87882324
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbBiPd2
_chemical_formula_sum 'Yb1 Bi1 Pd2'
_cell_volume 82.11646681
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 |
# generated using pymatgen
data_YbBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89969799
_cell_length_b 6.89969799
_cell_length_c 6.89969799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbBiPd2
_chemical_formula_sum 'Yb4 Bi4 Pd8'
_cell_volume 328.46586643
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi4 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
679 | 624 |
mp-1066254
| -0.885677 | 0 |
YAu
| 0 |
['Au', 'Y']
|
# generated using pymatgen
data_YAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84125707
_cell_length_b 5.84125707
_cell_length_c 4.70094100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.71920985
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAu
_chemical_formula_sum 'Y2 Au2'
_cell_volume 97.15620597
_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 0.86097600 0.13902400 0.75000000 1
Y Y1 1 0.13902400 0.86097600 0.25000000 1
Au Au2 1 0.58702700 0.41297300 0.75000000 1
Au Au3 1 0.41297300 0.58702700 0.25000000 1
| 63 | 63 |
# generated using pymatgen
data_YAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73405200
_cell_length_b 11.06968800
_cell_length_c 4.70094100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAu
_chemical_formula_sum 'Y4 Au4'
_cell_volume 194.31241174
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.63902400 0.75000000 1.0
Y Y1 1 0.00000000 0.86097600 0.25000000 1.0
Y Y2 1 0.00000000 0.13902400 0.75000000 1.0
Y Y3 1 0.50000000 0.36097600 0.25000000 1.0
Au Au4 1 0.50000000 0.91297300 0.75000000 1.0
Au Au5 1 0.00000000 0.58702700 0.25000000 1.0
Au Au6 1 0.00000000 0.41297300 0.75000000 1.0
Au Au7 1 0.50000000 0.08702700 0.25000000 1.0
|
680 | 32,678 |
mp-1216923
| -0.105096 | 0 |
TmMn6InSn5
| 0.026926 |
['In', 'Mn', 'Sn', 'Tm']
|
# generated using pymatgen
data_TmMn6InSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41244896
_cell_length_b 5.41244896
_cell_length_c 9.02801900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998733
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMn6InSn5
_chemical_formula_sum 'Tm1 Mn6 In1 Sn5'
_cell_volume 229.03970729
_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 0.33333300 0.66666700 0.00000000 1
Mn Mn1 1 0.33399000 0.16699500 0.75407700 1
Mn Mn2 1 0.83300500 0.16699500 0.75407700 1
Mn Mn3 1 0.83300500 0.66601000 0.75407700 1
Mn Mn4 1 0.33399000 0.16699500 0.24592300 1
Mn Mn5 1 0.83300500 0.16699500 0.24592300 1
Mn Mn6 1 0.83300500 0.66601000 0.24592300 1
In In7 1 0.00000000 0.00000000 0.50000000 1
Sn Sn8 1 0.66666700 0.33333300 0.00000000 1
Sn Sn9 1 0.00000000 0.00000000 0.00000000 1
Sn Sn10 1 0.33333300 0.66666700 0.66691100 1
Sn Sn11 1 0.33333300 0.66666700 0.33308900 1
Sn Sn12 1 0.66666700 0.33333300 0.50000000 1
| 187 | 187 |
# generated using pymatgen
data_TmMn6InSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41244896
_cell_length_b 5.41244896
_cell_length_c 9.02801900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMn6InSn5
_chemical_formula_sum 'Tm1 Mn6 In1 Sn5'
_cell_volume 229.03967775
_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 0.33333333 0.66666667 0.00000000 1.0
Mn Mn1 1 0.33399000 0.16699500 0.75407700 1.0
Mn Mn2 1 0.83300500 0.16699500 0.75407700 1.0
Mn Mn3 1 0.83300500 0.66601000 0.75407700 1.0
Mn Mn4 1 0.33399000 0.16699500 0.24592300 1.0
Mn Mn5 1 0.83300500 0.16699500 0.24592300 1.0
Mn Mn6 1 0.83300500 0.66601000 0.24592300 1.0
In In7 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn8 1 0.66666667 0.33333333 0.00000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn10 1 0.33333333 0.66666667 0.66691100 1.0
Sn Sn11 1 0.33333333 0.66666667 0.33308900 1.0
Sn Sn12 1 0.66666667 0.33333333 0.50000000 1.0
|
681 | 14,521 |
mp-1072024
| -0.628161 | 0 |
TmAlGe
| 0 |
['Al', 'Ge', 'Tm']
|
# generated using pymatgen
data_TmAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55838027
_cell_length_b 5.55838027
_cell_length_c 5.72109400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.16321704
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAlGe
_chemical_formula_sum 'Tm2 Al2 Ge2'
_cell_volume 120.17895751
_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 0.69008700 0.30991300 0.25000000 1
Tm Tm1 1 0.30991300 0.69008700 0.75000000 1
Al Al2 1 0.00000000 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
Ge Ge4 1 0.39324500 0.60675500 0.25000000 1
Ge Ge5 1 0.60675500 0.39324500 0.75000000 1
| 63 | 63 |
# generated using pymatgen
data_TmAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05957000
_cell_length_b 10.34902200
_cell_length_c 5.72109400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAlGe
_chemical_formula_sum 'Tm4 Al4 Ge4'
_cell_volume 240.35791494
_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 0.00000000 0.30991300 0.75000000 1.0
Tm Tm1 1 0.50000000 0.19008700 0.25000000 1.0
Tm Tm2 1 0.50000000 0.80991300 0.75000000 1.0
Tm Tm3 1 0.00000000 0.69008700 0.25000000 1.0
Al Al4 1 0.00000000 0.00000000 0.50000000 1.0
Al Al5 1 0.00000000 0.00000000 0.00000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge8 1 0.50000000 0.10675500 0.75000000 1.0
Ge Ge9 1 0.00000000 0.39324500 0.25000000 1.0
Ge Ge10 1 0.00000000 0.60675500 0.75000000 1.0
Ge Ge11 1 0.50000000 0.89324500 0.25000000 1.0
|
682 | 29,694 |
mp-1215269
| -0.067589 | 0 |
ZrCrMo
| 0.017846 |
['Cr', 'Mo', 'Zr']
|
# generated using pymatgen
data_ZrCrMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23113779
_cell_length_b 5.23113779
_cell_length_c 5.23113779
_cell_angle_alpha 120.56175399
_cell_angle_beta 118.95057318
_cell_angle_gamma 90.42848012
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrMo
_chemical_formula_sum 'Zr2 Cr2 Mo2'
_cell_volume 101.56677491
_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
Zr Zr0 1 0.37301000 0.12301000 0.25000000 1
Zr Zr1 1 0.62699000 0.87699000 0.75000000 1
Cr Cr2 1 0.00000000 0.50000000 0.00000000 1
Cr Cr3 1 0.00000000 0.00000000 0.50000000 1
Mo Mo4 1 0.50000000 0.50000000 0.00000000 1
Mo Mo5 1 0.00000000 0.50000000 0.50000000 1
| 74 | 74 |
# generated using pymatgen
data_ZrCrMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18665800
_cell_length_b 5.31389400
_cell_length_c 7.37023200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrMo
_chemical_formula_sum 'Zr4 Cr4 Mo4'
_cell_volume 203.13354963
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.75000000 0.62301000 1.0
Zr Zr1 1 0.50000000 0.25000000 0.37699000 1.0
Zr Zr2 1 0.00000000 0.25000000 0.12301000 1.0
Zr Zr3 1 0.00000000 0.75000000 0.87699000 1.0
Cr Cr4 1 0.25000000 0.75000000 0.25000000 1.0
Cr Cr5 1 0.75000000 0.75000000 0.25000000 1.0
Cr Cr6 1 0.75000000 0.25000000 0.75000000 1.0
Cr Cr7 1 0.25000000 0.25000000 0.75000000 1.0
Mo Mo8 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo9 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo10 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo11 1 0.00000000 0.50000000 0.50000000 1.0
|
683 | 40,285 |
mp-1518284
| -2.3844 | 0 |
SrEuInBiO6
| 0.055968 |
['Bi', 'Eu', 'In', 'O', 'Sr']
|
# generated using pymatgen
data_SrEuInBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87406402
_cell_length_b 6.03268316
_cell_length_c 8.38943395
_cell_angle_alpha 90.13175778
_cell_angle_beta 90.08562249
_cell_angle_gamma 90.06140762
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuInBiO6
_chemical_formula_sum 'Sr2 Eu2 In2 Bi2 O12'
_cell_volume 297.28977086
_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 0.51171898 0.54839054 0.24935823 1
Sr Sr1 1 0.48828102 0.45160946 0.75064177 1
Eu Eu2 1 0.98569891 0.05418939 0.24999019 1
Eu Eu3 1 0.01430109 0.94581061 0.75000981 1
In In4 1 0.50000000 0.00000000 0.00000000 1
In In5 1 0.00000000 0.50000000 0.50000000 1
Bi Bi6 1 0.00000000 0.50000000 0.00000000 1
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.19304343 0.19475608 0.94441949 1
O O9 1 0.29682184 0.70799125 0.55660306 1
O O10 1 0.80695657 0.80524392 0.05558051 1
O O11 1 0.70317816 0.29200875 0.44339694 1
O O12 1 0.29629540 0.70798812 0.94427100 1
O O13 1 0.19621540 0.19476678 0.55576466 1
O O14 1 0.70370460 0.29201188 0.05572900 1
O O15 1 0.80378460 0.80523322 0.44423534 1
O O16 1 0.38754386 0.96858340 0.25218195 1
O O17 1 0.09724372 0.45361209 0.25165045 1
O O18 1 0.61245614 0.03141660 0.74781805 1
O O19 1 0.90275628 0.54638791 0.74834955 1
| 2 | 2 |
# generated using pymatgen
data_SrEuInBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87406402
_cell_length_b 6.03268316
_cell_length_c 8.38943395
_cell_angle_alpha 90.13175778
_cell_angle_beta 90.08562249
_cell_angle_gamma 90.06140762
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuInBiO6
_chemical_formula_sum 'Sr2 Eu2 In2 Bi2 O12'
_cell_volume 297.28977130
_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 0.51171898 0.54839054 0.24935823 1.0
Sr Sr1 1 0.48828102 0.45160946 0.75064177 1.0
Eu Eu2 1 0.98569891 0.05418939 0.24999019 1.0
Eu Eu3 1 0.01430109 0.94581061 0.75000981 1.0
In In4 1 0.50000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.19304343 0.19475608 0.94441949 1.0
O O9 1 0.29682184 0.70799125 0.55660306 1.0
O O10 1 0.80695657 0.80524392 0.05558051 1.0
O O11 1 0.70317816 0.29200875 0.44339694 1.0
O O12 1 0.29629540 0.70798812 0.94427100 1.0
O O13 1 0.19621540 0.19476678 0.55576466 1.0
O O14 1 0.70370460 0.29201188 0.05572900 1.0
O O15 1 0.80378460 0.80523322 0.44423534 1.0
O O16 1 0.38754386 0.96858340 0.25218195 1.0
O O17 1 0.09724372 0.45361209 0.25165045 1.0
O O18 1 0.61245614 0.03141660 0.74781805 1.0
O O19 1 0.90275628 0.54638791 0.74834955 1.0
|
684 | 10,702 |
mp-14625
| -0.567256 | 0 |
NdCoGe3
| 0 |
['Nd', 'Co', 'Ge']
|
# generated using pymatgen
data_NdCoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82596401
_cell_length_b 5.82596401
_cell_length_c 5.82596401
_cell_angle_alpha 136.41700280
_cell_angle_beta 136.41700280
_cell_angle_gamma 63.33629705
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoGe3
_chemical_formula_sum 'Nd1 Co1 Ge3'
_cell_volume 92.77518670
_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 0.66499200 0.66499200 0.00000000 1
Co Co1 1 0.99829500 0.99829500 0.00000000 1
Ge Ge2 1 0.40602100 0.90602100 0.50000000 1
Ge Ge3 1 0.22907100 0.22907100 0.00000000 1
Ge Ge4 1 0.90602100 0.40602100 0.50000000 1
| 107 | 107 |
# generated using pymatgen
data_NdCoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32554600
_cell_length_b 4.32554600
_cell_length_c 9.91699199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoGe3
_chemical_formula_sum 'Nd2 Co2 Ge6'
_cell_volume 185.55037311
_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 0.50000000 0.16499200 1.0
Nd Nd1 1 0.00000000 0.00000000 0.66499200 1.0
Co Co2 1 0.50000000 0.50000000 0.49829500 1.0
Co Co3 1 0.00000000 0.00000000 0.99829500 1.0
Ge Ge4 1 0.00000000 0.50000000 0.40602100 1.0
Ge Ge5 1 0.00000000 0.00000000 0.22907100 1.0
Ge Ge6 1 0.50000000 0.00000000 0.40602100 1.0
Ge Ge7 1 0.50000000 0.00000000 0.90602100 1.0
Ge Ge8 1 0.50000000 0.50000000 0.72907100 1.0
Ge Ge9 1 0.00000000 0.50000000 0.90602100 1.0
|
685 | 28,020 |
mp-1028764
| -0.99841 | 0.797 |
WSeS
| 0.014682 |
['S', 'Se', 'W']
|
# generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25369120
_cell_length_b 3.25369120
_cell_length_c 36.85244500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998366
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W4 Se4 S4'
_cell_volume 337.87003310
_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
W W0 1 0.00000000 0.00000000 0.09391700 1
W W1 1 0.00000000 0.00000000 0.46965800 1
W W2 1 0.33333300 0.66666700 0.28179900 1
W W3 1 0.33333300 0.66666700 0.65754800 1
Se Se4 1 0.00000000 0.00000000 0.32814100 1
Se Se5 1 0.00000000 0.00000000 0.70393100 1
Se Se6 1 0.00000000 0.00000000 0.23543300 1
Se Se7 1 0.00000000 0.00000000 0.61117900 1
S S8 1 0.33333300 0.66666700 0.05182700 1
S S9 1 0.33333300 0.66666700 0.42758400 1
S S10 1 0.33333300 0.66666700 0.13600400 1
S S11 1 0.33333300 0.66666700 0.51172800 1
| 156 | 156 |
# generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25369120
_cell_length_b 3.25369120
_cell_length_c 36.85244500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W4 Se4 S4'
_cell_volume 337.86997823
_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
W W0 1 0.00000000 0.00000000 0.09391700 1.0
W W1 1 0.00000000 0.00000000 0.46965800 1.0
W W2 1 0.33333333 0.66666667 0.28179900 1.0
W W3 1 0.33333333 0.66666667 0.65754800 1.0
Se Se4 1 0.00000000 0.00000000 0.32814100 1.0
Se Se5 1 0.00000000 0.00000000 0.70393100 1.0
Se Se6 1 0.00000000 0.00000000 0.23543300 1.0
Se Se7 1 0.00000000 0.00000000 0.61117900 1.0
S S8 1 0.33333333 0.66666667 0.05182700 1.0
S S9 1 0.33333333 0.66666667 0.42758400 1.0
S S10 1 0.33333333 0.66666667 0.13600400 1.0
S S11 1 0.33333333 0.66666667 0.51172800 1.0
|
686 | 15,697 |
mp-1222960
| -0.272429 | 0 |
LaCuNi4
| 0 |
['Cu', 'La', 'Ni']
|
# generated using pymatgen
data_LaCuNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01988754
_cell_length_b 5.01988754
_cell_length_c 3.99690400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999393
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuNi4
_chemical_formula_sum 'La1 Cu1 Ni4'
_cell_volume 87.22527573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333300 0.66666700 0.00000000 1
Cu Cu1 1 0.66666700 0.33333300 0.00000000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.33123700 0.16561900 0.50000000 1
Ni Ni4 1 0.83438100 0.16561900 0.50000000 1
Ni Ni5 1 0.83438100 0.66876300 0.50000000 1
| 187 | 187 |
# generated using pymatgen
data_LaCuNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01988754
_cell_length_b 5.01988754
_cell_length_c 3.99690400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuNi4
_chemical_formula_sum 'La1 Cu1 Ni4'
_cell_volume 87.22527042
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.33123700 0.16561850 0.50000000 1.0
Ni Ni4 1 0.83438150 0.16561850 0.50000000 1.0
Ni Ni5 1 0.83438150 0.66876300 0.50000000 1.0
|
687 | 22,099 |
mp-1184930
| 0.002507 | 0 |
HoLu3
| 0.002507 |
['Ho', 'Lu']
|
# generated using pymatgen
data_HoLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06934667
_cell_length_b 7.06934667
_cell_length_c 5.52314800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000629
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoLu3
_chemical_formula_sum 'Ho2 Lu6'
_cell_volume 239.04289726
_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 0.33333300 0.66666700 0.75000000 1
Ho Ho1 1 0.66666700 0.33333300 0.25000000 1
Lu Lu2 1 0.16625800 0.33251600 0.25000000 1
Lu Lu3 1 0.66748400 0.83374200 0.25000000 1
Lu Lu4 1 0.16625800 0.83374200 0.25000000 1
Lu Lu5 1 0.83374200 0.66748400 0.75000000 1
Lu Lu6 1 0.33251600 0.16625800 0.75000000 1
Lu Lu7 1 0.83374200 0.16625800 0.75000000 1
| 194 | 194 |
# generated using pymatgen
data_HoLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06934667
_cell_length_b 7.06934667
_cell_length_c 5.52314800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoLu3
_chemical_formula_sum 'Ho2 Lu6'
_cell_volume 239.04291228
_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 0.33333333 0.66666667 0.75000000 1.0
Ho Ho1 1 0.66666667 0.33333333 0.25000000 1.0
Lu Lu2 1 0.16625800 0.33251600 0.25000000 1.0
Lu Lu3 1 0.66748400 0.83374200 0.25000000 1.0
Lu Lu4 1 0.16625800 0.83374200 0.25000000 1.0
Lu Lu5 1 0.83374200 0.66748400 0.75000000 1.0
Lu Lu6 1 0.33251600 0.16625800 0.75000000 1.0
Lu Lu7 1 0.83374200 0.16625800 0.75000000 1.0
|
688 | 34,192 |
mp-1217132
| -0.821871 | 0 |
Ti2VTe4
| 0.0314 |
['Te', 'Ti', 'V']
|
# generated using pymatgen
data_Ti2VTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39650799
_cell_length_b 7.39650799
_cell_length_c 6.98979859
_cell_angle_alpha 62.50263625
_cell_angle_beta 62.50263625
_cell_angle_gamma 30.42121860
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2VTe4
_chemical_formula_sum 'Ti2 V1 Te4'
_cell_volume 170.02690794
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00199700 0.00199700 0.99694300 1
Ti Ti1 1 0.24937900 0.24937900 0.70636500 1
V V2 1 0.74914100 0.74914100 0.29482400 1
Te Te3 1 0.10978900 0.10978900 0.54545300 1
Te Te4 1 0.89128600 0.89128600 0.44852100 1
Te Te5 1 0.36254800 0.36254800 0.97067000 1
Te Te6 1 0.63585900 0.63585900 0.03722400 1
| 8 | 8 |
# generated using pymatgen
data_Ti2VTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.27478600
_cell_length_b 3.88121200
_cell_length_c 6.98979859
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.58549553
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2VTe4
_chemical_formula_sum 'Ti4 V2 Te8'
_cell_volume 340.05381559
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00199700 0.00000000 0.00305700 1.0
Ti Ti1 1 0.24937900 0.00000000 0.29363500 1.0
Ti Ti2 1 0.50199700 0.50000000 0.00305700 1.0
Ti Ti3 1 0.74937900 0.50000000 0.29363500 1.0
V V4 1 0.24914100 0.50000000 0.70517600 1.0
V V5 1 0.74914100 0.00000000 0.70517600 1.0
Te Te6 1 0.10978900 0.00000000 0.45454700 1.0
Te Te7 1 0.39128600 0.50000000 0.55147900 1.0
Te Te8 1 0.36254800 0.00000000 0.02933000 1.0
Te Te9 1 0.13585900 0.50000000 0.96277600 1.0
Te Te10 1 0.60978900 0.50000000 0.45454700 1.0
Te Te11 1 0.89128600 0.00000000 0.55147900 1.0
Te Te12 1 0.86254800 0.50000000 0.02933000 1.0
Te Te13 1 0.63585900 0.00000000 0.96277600 1.0
|
689 | 23,257 |
mp-1227017
| -0.311744 | 0 |
Ca4ZnAg3
| 0.004974 |
['Ag', 'Ca', 'Zn']
|
# generated using pymatgen
data_Ca4ZnAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07163100
_cell_length_b 4.66809700
_cell_length_c 11.42433300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4ZnAg3
_chemical_formula_sum 'Ca4 Zn1 Ag3'
_cell_volume 217.13965210
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.14379900 1
Ca Ca1 1 0.00000000 0.50000000 0.64206500 1
Ca Ca2 1 0.00000000 0.00000000 0.35799900 1
Ca Ca3 1 0.50000000 0.00000000 0.85679200 1
Zn Zn4 1 0.50000000 0.50000000 0.42953600 1
Ag Ag5 1 0.00000000 0.50000000 0.92549000 1
Ag Ag6 1 0.00000000 0.00000000 0.07451900 1
Ag Ag7 1 0.50000000 0.00000000 0.56980000 1
| 25 | 25 |
# generated using pymatgen
data_Ca4ZnAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07163100
_cell_length_b 4.66809700
_cell_length_c 11.42433300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4ZnAg3
_chemical_formula_sum 'Ca4 Zn1 Ag3'
_cell_volume 217.13965210
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.14379900 1.0
Ca Ca1 1 0.00000000 0.50000000 0.64206500 1.0
Ca Ca2 1 0.00000000 0.00000000 0.35799900 1.0
Ca Ca3 1 0.50000000 0.00000000 0.85679200 1.0
Zn Zn4 1 0.50000000 0.50000000 0.42953600 1.0
Ag Ag5 1 0.00000000 0.50000000 0.92549000 1.0
Ag Ag6 1 0.00000000 0.00000000 0.07451900 1.0
Ag Ag7 1 0.50000000 0.00000000 0.56980000 1.0
|
690 | 24,382 |
mp-555013
| -1.607026 | 2.5485 |
Tl3CO3F
| 0.006783 |
['C', 'F', 'O', 'Tl']
|
# generated using pymatgen
data_Tl3CO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24972800
_cell_length_b 7.62867100
_cell_length_c 7.64527269
_cell_angle_alpha 60.10808876
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3CO3F
_chemical_formula_sum 'Tl6 C2 O6 F2'
_cell_volume 316.01347851
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.25000000 0.33431700 0.41693400 1
Tl Tl1 1 0.75000000 0.08454100 0.75072500 1
Tl Tl2 1 0.75000000 0.66568300 0.58306600 1
Tl Tl3 1 0.25000000 0.91545900 0.24927500 1
Tl Tl4 1 0.25000000 0.74663600 0.83358700 1
Tl Tl5 1 0.75000000 0.25336400 0.16641300 1
C C6 1 0.25000000 0.32877800 0.83309900 1
C C7 1 0.75000000 0.67122200 0.16690100 1
O O8 1 0.25000000 0.30628200 0.01383100 1
O O9 1 0.25000000 0.17029300 0.81014500 1
O O10 1 0.25000000 0.50969200 0.67516400 1
O O11 1 0.75000000 0.69371800 0.98616900 1
O O12 1 0.75000000 0.82970700 0.18985500 1
O O13 1 0.75000000 0.49030800 0.32483600 1
F F14 1 0.00000000 0.00000000 0.50000000 1
F F15 1 0.50000000 0.00000000 0.50000000 1
| 11 | 11 |
# generated using pymatgen
data_Tl3CO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62867100
_cell_length_b 6.24972800
_cell_length_c 7.64527269
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.89191124
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3CO3F
_chemical_formula_sum 'Tl6 C2 O6 F2'
_cell_volume 316.01347870
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.66568300 0.75000000 0.41693400 1.0
Tl Tl1 1 0.91545900 0.25000000 0.75072500 1.0
Tl Tl2 1 0.33431700 0.25000000 0.58306600 1.0
Tl Tl3 1 0.08454100 0.75000000 0.24927500 1.0
Tl Tl4 1 0.25336400 0.75000000 0.83358700 1.0
Tl Tl5 1 0.74663600 0.25000000 0.16641300 1.0
C C6 1 0.67122200 0.75000000 0.83309900 1.0
C C7 1 0.32877800 0.25000000 0.16690100 1.0
O O8 1 0.69371800 0.75000000 0.01383100 1.0
O O9 1 0.82970700 0.75000000 0.81014500 1.0
O O10 1 0.49030800 0.75000000 0.67516400 1.0
O O11 1 0.30628200 0.25000000 0.98616900 1.0
O O12 1 0.17029300 0.25000000 0.18985500 1.0
O O13 1 0.50969200 0.25000000 0.32483600 1.0
F F14 1 0.00000000 0.00000000 0.50000000 1.0
F F15 1 0.00000000 0.50000000 0.50000000 1.0
|
691 | 4,133 |
mp-1190030
| -1.035992 | 0.6031 |
La3Sb4Au3
| 0 |
['Au', 'La', 'Sb']
|
# generated using pymatgen
data_La3Sb4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87651963
_cell_length_b 8.87651963
_cell_length_c 8.87651963
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Sb4Au3
_chemical_formula_sum 'La6 Sb8 Au6'
_cell_volume 538.40150263
_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 0.87500000 0.25000000 0.12500000 1
La La1 1 0.62500000 0.75000000 0.37500000 1
La La2 1 0.25000000 0.12500000 0.87500000 1
La La3 1 0.75000000 0.37500000 0.62500000 1
La La4 1 0.12500000 0.87500000 0.25000000 1
La La5 1 0.37500000 0.62500000 0.75000000 1
Sb Sb6 1 0.67198400 0.50000000 0.00000000 1
Sb Sb7 1 0.50000000 0.00000000 0.67198400 1
Sb Sb8 1 0.00000000 0.67198400 0.50000000 1
Sb Sb9 1 0.82801600 0.82801600 0.82801600 1
Sb Sb10 1 0.50000000 0.00000000 0.17198400 1
Sb Sb11 1 0.17198400 0.50000000 0.00000000 1
Sb Sb12 1 0.00000000 0.17198400 0.50000000 1
Sb Sb13 1 0.32801600 0.32801600 0.32801600 1
Au Au14 1 0.37500000 0.25000000 0.62500000 1
Au Au15 1 0.12500000 0.75000000 0.87500000 1
Au Au16 1 0.25000000 0.62500000 0.37500000 1
Au Au17 1 0.75000000 0.87500000 0.12500000 1
Au Au18 1 0.62500000 0.37500000 0.25000000 1
Au Au19 1 0.87500000 0.12500000 0.75000000 1
| 220 | 220 |
# generated using pymatgen
data_La3Sb4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24972200
_cell_length_b 10.24972200
_cell_length_c 10.24972200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Sb4Au3
_chemical_formula_sum 'La12 Sb16 Au12'
_cell_volume 1076.80300407
_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 0.37500000 0.50000000 0.75000000 1.0
La La1 1 0.12500000 0.50000000 0.25000000 1.0
La La2 1 0.50000000 0.75000000 0.37500000 1.0
La La3 1 0.50000000 0.25000000 0.12500000 1.0
La La4 1 0.75000000 0.37500000 0.50000000 1.0
La La5 1 0.25000000 0.12500000 0.50000000 1.0
La La6 1 0.87500000 0.00000000 0.25000000 1.0
La La7 1 0.62500000 0.00000000 0.75000000 1.0
La La8 1 0.00000000 0.25000000 0.87500000 1.0
La La9 1 0.00000000 0.75000000 0.62500000 1.0
La La10 1 0.25000000 0.87500000 0.00000000 1.0
La La11 1 0.75000000 0.62500000 0.00000000 1.0
Sb Sb12 1 0.08599200 0.58599200 0.91400800 1.0
Sb Sb13 1 0.58599200 0.91400800 0.08599200 1.0
Sb Sb14 1 0.91400800 0.08599200 0.58599200 1.0
Sb Sb15 1 0.41400800 0.41400800 0.41400800 1.0
Sb Sb16 1 0.33599200 0.16400800 0.83599200 1.0
Sb Sb17 1 0.83599200 0.33599200 0.16400800 1.0
Sb Sb18 1 0.16400800 0.83599200 0.33599200 1.0
Sb Sb19 1 0.16400800 0.16400800 0.16400800 1.0
Sb Sb20 1 0.58599200 0.08599200 0.41400800 1.0
Sb Sb21 1 0.08599200 0.41400800 0.58599200 1.0
Sb Sb22 1 0.41400800 0.58599200 0.08599200 1.0
Sb Sb23 1 0.91400800 0.91400800 0.91400800 1.0
Sb Sb24 1 0.83599200 0.66400800 0.33599200 1.0
Sb Sb25 1 0.33599200 0.83599200 0.66400800 1.0
Sb Sb26 1 0.66400800 0.33599200 0.83599200 1.0
Sb Sb27 1 0.66400800 0.66400800 0.66400800 1.0
Au Au28 1 0.37500000 0.00000000 0.25000000 1.0
Au Au29 1 0.12500000 0.00000000 0.75000000 1.0
Au Au30 1 0.00000000 0.25000000 0.37500000 1.0
Au Au31 1 0.00000000 0.75000000 0.12500000 1.0
Au Au32 1 0.25000000 0.37500000 0.00000000 1.0
Au Au33 1 0.75000000 0.12500000 0.00000000 1.0
Au Au34 1 0.87500000 0.50000000 0.75000000 1.0
Au Au35 1 0.62500000 0.50000000 0.25000000 1.0
Au Au36 1 0.50000000 0.75000000 0.87500000 1.0
Au Au37 1 0.50000000 0.25000000 0.62500000 1.0
Au Au38 1 0.75000000 0.87500000 0.50000000 1.0
Au Au39 1 0.25000000 0.62500000 0.50000000 1.0
|
692 | 9,838 |
mp-3603
| -1.553639 | 0 |
Ce3(BN2)2
| 0 |
['B', 'Ce', 'N']
|
# generated using pymatgen
data_Ce3(BN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37598536
_cell_length_b 6.37598536
_cell_length_c 6.37598536
_cell_angle_alpha 148.01315746
_cell_angle_beta 121.62388246
_cell_angle_gamma 68.12946095
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3(BN2)2
_chemical_formula_sum 'Ce3 B2 N4'
_cell_volume 115.40957378
_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 0.69703800 0.19703800 0.50000000 1
Ce Ce1 1 0.30296200 0.80296200 0.50000000 1
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1
B B3 1 0.35733600 0.50000000 0.85733600 1
B B4 1 0.64266400 0.50000000 0.14266400 1
N N5 1 0.36043600 0.62208600 0.73835000 1
N N6 1 0.88373500 0.62208600 0.26165000 1
N N7 1 0.11626500 0.37791400 0.73835000 1
N N8 1 0.63956400 0.37791400 0.26165000 1
| 71 | 71 |
# generated using pymatgen
data_Ce3(BN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51351200
_cell_length_b 6.21885200
_cell_length_c 10.56380000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3(BN2)2
_chemical_formula_sum 'Ce6 B4 N8'
_cell_volume 230.81914760
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.30296200 1.0
Ce Ce1 1 0.00000000 0.50000000 0.19703800 1.0
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce3 1 0.00000000 0.50000000 0.80296200 1.0
Ce Ce4 1 0.50000000 0.00000000 0.69703800 1.0
Ce Ce5 1 0.50000000 0.50000000 0.50000000 1.0
B B6 1 0.50000000 0.35733600 0.00000000 1.0
B B7 1 0.50000000 0.64266400 0.00000000 1.0
B B8 1 0.00000000 0.85733600 0.50000000 1.0
B B9 1 0.00000000 0.14266400 0.50000000 1.0
N N10 1 0.00000000 0.73835000 0.37791400 1.0
N N11 1 0.00000000 0.26165000 0.37791400 1.0
N N12 1 0.50000000 0.23835000 0.12208600 1.0
N N13 1 0.50000000 0.76165000 0.12208600 1.0
N N14 1 0.50000000 0.23835000 0.87791400 1.0
N N15 1 0.50000000 0.76165000 0.87791400 1.0
N N16 1 0.00000000 0.73835000 0.62208600 1.0
N N17 1 0.00000000 0.26165000 0.62208600 1.0
|
693 | 42,222 |
mp-1222396
| -2.031733 | 0 |
Lu4CrS7
| 0.06367 |
['Cr', 'Lu', 'S']
|
# generated using pymatgen
data_Lu4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71921000
_cell_length_b 6.40350313
_cell_length_c 11.20539801
_cell_angle_alpha 104.46272057
_cell_angle_beta 90.00000000
_cell_angle_gamma 73.11784548
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu4CrS7
_chemical_formula_sum 'Lu4 Cr1 S7'
_cell_volume 246.51538558
_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 0.69430600 0.61138700 0.20292200 1
Lu Lu1 1 0.30606300 0.38787400 0.80402900 1
Lu Lu2 1 0.99930400 0.00139200 0.00529600 1
Lu Lu3 1 0.11361500 0.77277000 0.56645300 1
Cr Cr4 1 0.88537700 0.22924600 0.42342600 1
S S5 1 0.74680100 0.50639800 0.63686900 1
S S6 1 0.26751800 0.46496300 0.35352300 1
S S7 1 0.33808100 0.32383800 0.05141900 1
S S8 1 0.65952600 0.68094800 0.94794300 1
S S9 1 0.03200500 0.93599000 0.22700700 1
S S10 1 0.96347200 0.07305500 0.78471700 1
S S11 1 0.49393200 0.01213600 0.49639500 1
| 8 | 8 |
# generated using pymatgen
data_Lu4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.25507655
_cell_length_b 3.71921000
_cell_length_c 11.20539801
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.12928667
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu4CrS7
_chemical_formula_sum 'Lu8 Cr2 S14'
_cell_volume 493.03077079
_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
Lu Lu0 1 0.69430650 0.00000000 0.79707800 1.0
Lu Lu1 1 0.80606300 0.50000000 0.19597100 1.0
Lu Lu2 1 0.99930400 0.00000000 0.99470400 1.0
Lu Lu3 1 0.61361500 0.50000000 0.43354700 1.0
Lu Lu4 1 0.19430650 0.50000000 0.79707800 1.0
Lu Lu5 1 0.30606300 0.00000000 0.19597100 1.0
Lu Lu6 1 0.49930400 0.50000000 0.99470400 1.0
Lu Lu7 1 0.11361500 0.00000000 0.43354700 1.0
Cr Cr8 1 0.88537700 0.00000000 0.57657400 1.0
Cr Cr9 1 0.38537700 0.50000000 0.57657400 1.0
S S10 1 0.74680100 0.00000000 0.36313100 1.0
S S11 1 0.76751850 0.50000000 0.64647700 1.0
S S12 1 0.83808100 0.50000000 0.94858100 1.0
S S13 1 0.65952600 0.00000000 0.05205700 1.0
S S14 1 0.53200500 0.50000000 0.77299300 1.0
S S15 1 0.96347250 0.00000000 0.21528300 1.0
S S16 1 0.99393200 0.50000000 0.50360500 1.0
S S17 1 0.24680100 0.50000000 0.36313100 1.0
S S18 1 0.26751850 0.00000000 0.64647700 1.0
S S19 1 0.33808100 0.00000000 0.94858100 1.0
S S20 1 0.15952600 0.50000000 0.05205700 1.0
S S21 1 0.03200500 0.00000000 0.77299300 1.0
S S22 1 0.46347250 0.50000000 0.21528300 1.0
S S23 1 0.49393200 0.00000000 0.50360500 1.0
|
694 | 32,435 |
mp-757163
| -2.94504 | 3.1595 |
LiVF6
| 0.025445 |
['F', 'Li', 'V']
|
# generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95996055
_cell_length_b 4.95996055
_cell_length_c 4.63477400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000737
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF6
_chemical_formula_sum 'Li1 V1 F6'
_cell_volume 98.74511193
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
V V1 1 0.33333300 0.66666700 0.00000000 1
F F2 1 0.04448600 0.68382300 0.22966700 1
F F3 1 0.04448600 0.36066300 0.77033300 1
F F4 1 0.31617700 0.95551400 0.77033300 1
F F5 1 0.31617700 0.36066300 0.22966700 1
F F6 1 0.63933700 0.95551400 0.22966700 1
F F7 1 0.63933700 0.68382300 0.77033300 1
| 149 | 149 |
# generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95996055
_cell_length_b 4.95996055
_cell_length_c 4.63477400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF6
_chemical_formula_sum 'Li1 V1 F6'
_cell_volume 98.74511916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
V V1 1 0.33333333 0.66666667 0.00000000 1.0
F F2 1 0.04448600 0.68382300 0.22966700 1.0
F F3 1 0.04448600 0.36066300 0.77033300 1.0
F F4 1 0.31617700 0.95551400 0.77033300 1.0
F F5 1 0.31617700 0.36066300 0.22966700 1.0
F F6 1 0.63933700 0.95551400 0.22966700 1.0
F F7 1 0.63933700 0.68382300 0.77033300 1.0
|
695 | 19,144 |
mp-1205511
| -0.43626 | 0.6836 |
Rb2NiP2
| 0 |
['Ni', 'P', 'Rb']
|
# generated using pymatgen
data_Rb2NiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78723279
_cell_length_b 7.78723279
_cell_length_c 5.84009000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 128.38394726
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NiP2
_chemical_formula_sum 'Rb4 Ni2 P4'
_cell_volume 277.60577011
_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 0.78843400 0.21156600 0.25000000 1
Rb Rb1 1 0.21156600 0.78843400 0.75000000 1
Rb Rb2 1 0.41358100 0.58641900 0.25000000 1
Rb Rb3 1 0.58641900 0.41358100 0.75000000 1
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1
P P6 1 0.93354800 0.74474000 0.25000000 1
P P7 1 0.06645200 0.25526000 0.75000000 1
P P8 1 0.25526000 0.06645200 0.25000000 1
P P9 1 0.74474000 0.93354800 0.75000000 1
| 63 | 63 |
# generated using pymatgen
data_Rb2NiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78045600
_cell_length_b 14.02103400
_cell_length_c 5.84009000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NiP2
_chemical_formula_sum 'Rb8 Ni4 P8'
_cell_volume 555.21154048
_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 0.00000000 0.21156600 0.75000000 1.0
Rb Rb1 1 0.50000000 0.28843400 0.25000000 1.0
Rb Rb2 1 0.50000000 0.08641900 0.75000000 1.0
Rb Rb3 1 0.00000000 0.41358100 0.25000000 1.0
Rb Rb4 1 0.50000000 0.71156600 0.75000000 1.0
Rb Rb5 1 0.00000000 0.78843400 0.25000000 1.0
Rb Rb6 1 0.00000000 0.58641900 0.75000000 1.0
Rb Rb7 1 0.50000000 0.91358100 0.25000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.50000000 1.0
P P12 1 0.66085600 0.40559600 0.75000000 1.0
P P13 1 0.83914400 0.09440400 0.25000000 1.0
P P14 1 0.33914400 0.40559600 0.75000000 1.0
P P15 1 0.16085600 0.09440400 0.25000000 1.0
P P16 1 0.16085600 0.90559600 0.75000000 1.0
P P17 1 0.33914400 0.59440400 0.25000000 1.0
P P18 1 0.83914400 0.90559600 0.75000000 1.0
P P19 1 0.66085600 0.59440400 0.25000000 1.0
|
696 | 5,999 |
mvc-13940
| -3.179793 | 2.4449 |
MgMoF6
| 0 |
['F', 'Mg', 'Mo']
|
# generated using pymatgen
data_MgMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61845607
_cell_length_b 5.61845607
_cell_length_c 5.61845595
_cell_angle_alpha 57.42050802
_cell_angle_beta 57.42050802
_cell_angle_gamma 57.42051815
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMoF6
_chemical_formula_sum 'Mg1 Mo1 F6'
_cell_volume 117.96780145
_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 0.50000000 0.50000000 0.50000000 1
Mo Mo1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.66250500 0.83812500 0.24582900 1
F F3 1 0.83812500 0.24582900 0.66250500 1
F F4 1 0.75417100 0.33749500 0.16187500 1
F F5 1 0.16187500 0.75417100 0.33749500 1
F F6 1 0.33749500 0.16187500 0.75417100 1
F F7 1 0.24582900 0.66250500 0.83812500 1
| 148 | 148 |
# generated using pymatgen
data_MgMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39799353
_cell_length_b 5.39799353
_cell_length_c 14.02456544
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMoF6
_chemical_formula_sum 'Mg3 Mo3 F18'
_cell_volume 353.90342451
_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
Mg Mg0 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg1 1 1.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.66666667 0.33333333 0.83333333 1.0
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo4 1 0.66666667 0.33333333 0.33333333 1.0
Mo Mo5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.41368533 0.00299067 0.24881967 1.0
F F7 1 0.58930533 0.58631467 0.24881967 1.0
F F8 1 0.66965733 0.92263867 0.08451367 1.0
F F9 1 0.07736133 0.74701867 0.08451367 1.0
F F10 1 0.25298133 0.33034267 0.08451367 1.0
F F11 1 0.99700933 0.41069467 0.24881967 1.0
F F12 1 0.08035200 0.33632400 0.58215300 1.0
F F13 1 0.25597200 0.91964800 0.58215300 1.0
F F14 1 0.33632400 0.25597200 0.41784700 1.0
F F15 1 0.74402800 0.08035200 0.41784700 1.0
F F16 1 0.91964800 0.66367600 0.41784700 1.0
F F17 1 0.66367600 0.74402800 0.58215300 1.0
F F18 1 0.74701867 0.66965733 0.91548633 1.0
F F19 1 0.92263867 0.25298133 0.91548633 1.0
F F20 1 0.00299067 0.58930533 0.75118033 1.0
F F21 1 0.41069467 0.41368533 0.75118033 1.0
F F22 1 0.58631467 0.99700933 0.75118033 1.0
F F23 1 0.33034267 0.07736133 0.91548633 1.0
|
697 | 12,692 |
mp-1226545
| -0.851111 | 0 |
CeSiGePd2
| 0 |
['Ce', 'Ge', 'Pd', 'Si']
|
# generated using pymatgen
data_CeSiGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90208469
_cell_length_b 5.90208469
_cell_length_c 5.90208469
_cell_angle_alpha 137.75468432
_cell_angle_beta 137.75468432
_cell_angle_gamma 61.27891930
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiGePd2
_chemical_formula_sum 'Ce1 Si1 Ge1 Pd2'
_cell_volume 91.88809104
_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 0.99897800 0.99897800 0.00000000 1
Si Si1 1 0.37602000 0.37602000 0.00000000 1
Ge Ge2 1 0.61333700 0.61333700 0.00000000 1
Pd Pd3 1 0.75583300 0.25583300 0.50000000 1
Pd Pd4 1 0.25583300 0.75583300 0.50000000 1
| 107 | 107 |
# generated using pymatgen
data_CeSiGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25381800
_cell_length_b 4.25381800
_cell_length_c 10.15620400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiGePd2
_chemical_formula_sum 'Ce2 Si2 Ge2 Pd4'
_cell_volume 183.77618191
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.49897800 1.0
Ce Ce1 1 0.00000000 0.00000000 0.99897800 1.0
Si Si2 1 0.00000000 0.00000000 0.37602000 1.0
Si Si3 1 0.50000000 0.50000000 0.87602000 1.0
Ge Ge4 1 0.50000000 0.50000000 0.11333700 1.0
Ge Ge5 1 0.00000000 0.00000000 0.61333700 1.0
Pd Pd6 1 0.50000000 0.00000000 0.25583300 1.0
Pd Pd7 1 0.00000000 0.50000000 0.25583300 1.0
Pd Pd8 1 0.00000000 0.50000000 0.75583300 1.0
Pd Pd9 1 0.50000000 0.00000000 0.75583300 1.0
|
698 | 42,928 |
mp-761524
| -1.837422 | 0 |
MgCoO3
| 0.06609 |
['Mg', 'Co', 'O']
|
# generated using pymatgen
data_MgCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35634343
_cell_length_b 5.35634343
_cell_length_c 5.35634435
_cell_angle_alpha 54.75089747
_cell_angle_beta 54.75089747
_cell_angle_gamma 54.75089366
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCoO3
_chemical_formula_sum 'Mg2 Co2 O6'
_cell_volume 95.38042627
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.63960800 0.63960800 0.63960800 1
Mg Mg1 1 0.36039200 0.36039200 0.36039200 1
Co Co2 1 0.83957700 0.83957700 0.83957700 1
Co Co3 1 0.16042300 0.16042300 0.16042300 1
O O4 1 0.56027400 0.95749000 0.21281000 1
O O5 1 0.21281000 0.56027400 0.95749000 1
O O6 1 0.95749000 0.21281000 0.56027400 1
O O7 1 0.04251000 0.78719000 0.43972600 1
O O8 1 0.78719000 0.43972600 0.04251000 1
O O9 1 0.43972600 0.04251000 0.78719000 1
| 148 | 148 |
# generated using pymatgen
data_MgCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92590037
_cell_length_b 4.92590037
_cell_length_c 13.61691144
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCoO3
_chemical_formula_sum 'Mg6 Co6 O18'
_cell_volume 286.14126425
_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 0.33333333 0.66666667 0.02705867 1.0
Mg Mg1 1 0.33333333 0.66666667 0.30627467 1.0
Mg Mg2 1 0.00000000 0.00000000 0.36039200 1.0
Mg Mg3 1 0.00000000 0.00000000 0.63960800 1.0
Mg Mg4 1 0.66666667 0.33333333 0.69372533 1.0
Mg Mg5 1 0.66666667 0.33333333 0.97294133 1.0
Co Co6 1 0.00000000 0.00000000 0.16042300 1.0
Co Co7 1 0.66666667 0.33333333 0.17291033 1.0
Co Co8 1 0.66666667 0.33333333 0.49375633 1.0
Co Co9 1 0.33333333 0.66666667 0.50624367 1.0
Co Co10 1 0.33333333 0.66666667 0.82708967 1.0
Co Co11 1 0.00000000 0.00000000 0.83957700 1.0
O O12 1 0.69738133 0.65008267 0.08980867 1.0
O O13 1 0.95270133 0.30261867 0.08980867 1.0
O O14 1 0.34991733 0.04729867 0.08980867 1.0
O O15 1 0.31674933 0.28603467 0.24352467 1.0
O O16 1 0.71396533 0.03071467 0.24352467 1.0
O O17 1 0.96928533 0.68325067 0.24352467 1.0
O O18 1 0.36404800 0.98341600 0.42314200 1.0
O O19 1 0.61936800 0.63595200 0.42314200 1.0
O O20 1 0.01658400 0.38063200 0.42314200 1.0
O O21 1 0.98341600 0.61936800 0.57685800 1.0
O O22 1 0.38063200 0.36404800 0.57685800 1.0
O O23 1 0.63595200 0.01658400 0.57685800 1.0
O O24 1 0.03071467 0.31674933 0.75647533 1.0
O O25 1 0.28603467 0.96928533 0.75647533 1.0
O O26 1 0.68325067 0.71396533 0.75647533 1.0
O O27 1 0.65008267 0.95270133 0.91019133 1.0
O O28 1 0.04729867 0.69738133 0.91019133 1.0
O O29 1 0.30261867 0.34991733 0.91019133 1.0
|
699 | 38,759 |
mp-1244572
| -2.462565 | 1.0894 |
MgV4O10
| 0.04758 |
['Mg', 'O', 'V']
|
# generated using pymatgen
data_MgV4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66510400
_cell_length_b 5.48092454
_cell_length_c 11.33432200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.53307078
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV4O10
_chemical_formula_sum 'Mg1 V4 O10'
_cell_volume 214.58204219
_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 0.89544300 0.79088400 0.75000000 1
V V1 1 0.20024000 0.40048200 0.60076300 1
V V2 1 0.79040300 0.58080700 0.39905600 1
V V3 1 0.79040300 0.58080700 0.10094400 1
V V4 1 0.20024000 0.40048200 0.89923700 1
O O5 1 0.72546100 0.45092200 0.25000000 1
O O6 1 0.30344000 0.60688000 0.75000000 1
O O7 1 0.24305000 0.48609800 0.06922000 1
O O8 1 0.76333100 0.52666100 0.92289800 1
O O9 1 0.76333100 0.52666100 0.57710200 1
O O10 1 0.24305000 0.48609800 0.43077900 1
O O11 1 0.04222400 0.08444700 0.63002400 1
O O12 1 0.94427300 0.88854700 0.38222900 1
O O13 1 0.04222400 0.08444700 0.86997600 1
O O14 1 0.94427300 0.88854700 0.11777200 1
| 38 | 38 |
# generated using pymatgen
data_MgV4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66510400
_cell_length_b 10.33098001
_cell_length_c 11.33432200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV4O10
_chemical_formula_sum 'Mg2 V8 O20'
_cell_volume 429.16408466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.89544100 0.50000000 1.0
Mg Mg1 1 0.50000000 0.39544100 0.50000000 1.0
V V2 1 0.50000000 0.70024000 0.35076300 1.0
V V3 1 0.00000000 0.79040250 0.14905600 1.0
V V4 1 0.00000000 0.79040250 0.85094400 1.0
V V5 1 0.50000000 0.70024000 0.64923700 1.0
V V6 1 0.00000000 0.20024000 0.35076300 1.0
V V7 1 0.50000000 0.29040250 0.14905600 1.0
V V8 1 0.50000000 0.29040250 0.85094400 1.0
V V9 1 0.00000000 0.20024000 0.64923700 1.0
O O10 1 0.00000000 0.72546000 0.00000000 1.0
O O11 1 0.50000000 0.80343900 0.50000000 1.0
O O12 1 0.50000000 0.74304800 0.81922000 1.0
O O13 1 0.00000000 0.76332950 0.67289800 1.0
O O14 1 0.00000000 0.76332950 0.32710200 1.0
O O15 1 0.50000000 0.74304800 0.18078000 1.0
O O16 1 0.50000000 0.54222250 0.38002400 1.0
O O17 1 0.00000000 0.94427250 0.13222900 1.0
O O18 1 0.50000000 0.54222250 0.61997600 1.0
O O19 1 0.00000000 0.94427250 0.86777100 1.0
O O20 1 0.50000000 0.22546000 0.00000000 1.0
O O21 1 0.00000000 0.30343900 0.50000000 1.0
O O22 1 0.00000000 0.24304800 0.81922000 1.0
O O23 1 0.50000000 0.26332950 0.67289800 1.0
O O24 1 0.50000000 0.26332950 0.32710200 1.0
O O25 1 0.00000000 0.24304800 0.18078000 1.0
O O26 1 0.00000000 0.04222250 0.38002400 1.0
O O27 1 0.50000000 0.44427250 0.13222900 1.0
O O28 1 0.00000000 0.04222250 0.61997600 1.0
O O29 1 0.50000000 0.44427250 0.86777100 1.0
|
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