output
stringlengths 692
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⌀ | instruction
float64 | input
stringlengths 102
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# 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
| null | Description: formula is Lu3Pt4 e_above_hull is 0.0 and spacegroup is 148. Generate the CIF file for this compound. |
# 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
| null | Description: formula is LiHoO2 e_above_hull is 0.0 and spacegroup is 14. Generate the CIF file for this compound. |
# 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
| null | Description: formula is BaNaTiNbO6 e_above_hull is 0.0293701551999969 and spacegroup is 216. Generate the CIF file for this compound. |
# 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
| null | Description: formula is CeTh3 e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound. |
# 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
| null | Description: formula is LuHO2 e_above_hull is 0.0132433951041681 and spacegroup is 14. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Na2La2Ti3O10 e_above_hull is 0.012504804044104 and spacegroup is 139. Generate the CIF file for this compound. |
# 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
| null | Description: formula is VCrO3 e_above_hull is 0.0132536116250019 and spacegroup is 1. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Mg5Cd e_above_hull is 0.0342949122831053 and spacegroup is 155. Generate the CIF file for this compound. |
# 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
| null | Description: formula is PrAgAs2 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# 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
| null | Description: formula is PuSi2 e_above_hull is 0.0 and spacegroup is 141. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Ho2GaNi2 e_above_hull is 0.0 and spacegroup is 71. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Dy2CdS4 e_above_hull is 0.0 and spacegroup is 227. Generate the CIF file for this compound. |
# 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
| null | Description: formula is KCrF3 e_above_hull is 0.0025208790000101 and spacegroup is 72. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Mo3W(Se3S)2 e_above_hull is 0.0730404991666677 and spacegroup is 156. Generate the CIF file for this compound. |
# 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
| null | Description: formula is CdI2 e_above_hull is 0.0010997070000002 and spacegroup is 156. Generate the CIF file for this compound. |
# 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
| null | Description: formula is CaFe4(CuO4)3 e_above_hull is 0.0372161937812496 and spacegroup is 204. Generate the CIF file for this compound. |
# 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
| null | Description: formula is LaPRh e_above_hull is 0.0 and spacegroup is 109. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Cr2HO4 e_above_hull is 0.0300541303571417 and spacegroup is 10. Generate the CIF file for this compound. |
# 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
| null | Description: formula is K2RhF6 e_above_hull is 0.0 and spacegroup is 164. Generate the CIF file for this compound. |
# 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
| null | Description: formula is ScInPt2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Cs2YbH4 e_above_hull is 0.0267910075000004 and spacegroup is 139. Generate the CIF file for this compound. |
# 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
| null | Description: formula is NbAlCr e_above_hull is 0.045612014466668 and spacegroup is 38. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Ta3PbS6 e_above_hull is 0.0 and spacegroup is 193. Generate the CIF file for this compound. |
# 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
| null | Description: formula is ZnRhF6 e_above_hull is 0.0 and spacegroup is 148. Generate the CIF file for this compound. |
# 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
| null | Description: formula is TbNiSn4 e_above_hull is 0.0362397830555547 and spacegroup is 65. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Sr2EuTa(CuO4)2 e_above_hull is 0.0291106433928645 and spacegroup is 123. Generate the CIF file for this compound. |
# 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
| null | Description: formula is K2TlGaF6 e_above_hull is 0.0361657864999998 and spacegroup is 225. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Bi4RuI2 e_above_hull is 0.0 and spacegroup is 87. Generate the CIF file for this compound. |
# 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
| null | Description: formula is NdGeRu e_above_hull is 0.0 and spacegroup is 129. Generate the CIF file for this compound. |
# 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
| null | Description: formula is LaSiNi4 e_above_hull is 0.0 and spacegroup is 65. Generate the CIF file for this compound. |
# 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
| null | Description: formula is ErTl e_above_hull is 0.0 and spacegroup is 123. Generate the CIF file for this compound. |
# 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
| null | Description: formula is TmCuSi e_above_hull is 0.0288588066666664 and spacegroup is 187. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Hf4Al3 e_above_hull is 0.0 and spacegroup is 191. Generate the CIF file for this compound. |
# 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
| null | Description: formula is MnCrPt6 e_above_hull is 0.0081869987500002 and spacegroup is 123. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Nb3Ga2 e_above_hull is 0.0 and spacegroup is 127. Generate the CIF file for this compound. |
# 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
| null | Description: formula is BSbO3 e_above_hull is 0.047189438666666 and spacegroup is 15. Generate the CIF file for this compound. |
# 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
| null | Description: formula is W(BrO)2 e_above_hull is 0.0626011756666615 and spacegroup is 26. Generate the CIF file for this compound. |
# 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
| null | Description: formula is ZrO2 e_above_hull is 0.0 and spacegroup is 14. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Ho3(AgSn)4 e_above_hull is 0.0139175433636378 and spacegroup is 71. Generate the CIF file for this compound. |
# 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
| null | Description: formula is La3Ni2Sn7 e_above_hull is 0.0 and spacegroup is 65. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Rb2AgIrF6 e_above_hull is 0.0638605253333333 and spacegroup is 225. Generate the CIF file for this compound. |
# 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
| null | Description: formula is MoWSeS3 e_above_hull is 0.0340449420833328 and spacegroup is 156. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Mn3(O2F)2 e_above_hull is 0.068019301111116 and spacegroup is 4. Generate the CIF file for this compound. |
# 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
| null | Description: formula is In6Ge2IrO8 e_above_hull is 0.0581071862596553 and spacegroup is 225. Generate the CIF file for this compound. |
# 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
| null | Description: formula is LaNd3Cr4O12 e_above_hull is 0.0028603172499881 and spacegroup is 6. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Ti2CS e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# 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
| null | Description: formula is InAuO2 e_above_hull is 0.0159862841666669 and spacegroup is 194. Generate the CIF file for this compound. |
# 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
| null | Description: formula is CaNdAg2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Sr2(PPd)3 e_above_hull is 0.0098464453125002 and spacegroup is 71. Generate the CIF file for this compound. |
# 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
| null | Description: formula is ZnAgF3 e_above_hull is 0.0179391589999999 and spacegroup is 148. Generate the CIF file for this compound. |
# 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
| null | Description: formula is ZnCo3C e_above_hull is 0.0056297468181814 and spacegroup is 221. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Y2Co3Si5 e_above_hull is 0.0 and spacegroup is 15. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Tl4Br3Cl e_above_hull is 0.0490766787500001 and spacegroup is 123. Generate the CIF file for this compound. |
# 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
| null | Description: formula is NbRhO4 e_above_hull is 0.0145746508630928 and spacegroup is 109. Generate the CIF file for this compound. |
# 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
| null | Description: formula is K3NaFeCl6 e_above_hull is 0.0520708907575748 and spacegroup is 12. Generate the CIF file for this compound. |
# 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
| null | Description: formula is TmTl e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Si3P2Pt e_above_hull is 0.0 and spacegroup is 1. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Er(Fe2Ge)2 e_above_hull is 0.0229724307142848 and spacegroup is 58. Generate the CIF file for this compound. |
# 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
| null | Description: formula is NdIn5Rh e_above_hull is 0.0 and spacegroup is 123. Generate the CIF file for this compound. |
# 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
| null | Description: formula is NdTm3 e_above_hull is 0.0151405100000001 and spacegroup is 194. Generate the CIF file for this compound. |
# 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
| null | Description: formula is PmHgAu2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Sn5Ge2(SbTe5)2 e_above_hull is 0.0193974173684203 and spacegroup is 160. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Ca(Cu3O4)2 e_above_hull is 0.0306745223333342 and spacegroup is 225. Generate the CIF file for this compound. |
# 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
| null | Description: formula is DyPt e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# 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
| null | Description: formula is LaTl3 e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound. |
# 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
| null | Description: formula is AlAuO2 e_above_hull is 0.0123292172916675 and spacegroup is 194. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Li2YIn e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# 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
| null | Description: formula is SrH2 e_above_hull is 0.0441324325 and spacegroup is 63. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Ho(AlSi)2 e_above_hull is 0.0285229289999993 and spacegroup is 164. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Ga3Ni5Sn2 e_above_hull is 0.0094435879761904 and spacegroup is 63. Generate the CIF file for this compound. |
# 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
| null | Description: formula is PbS e_above_hull is 0.0580419174999997 and spacegroup is 12. Generate the CIF file for this compound. |
# 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
| null | Description: formula is NaNiPO4 e_above_hull is 0.0316957517857154 and spacegroup is 63. Generate the CIF file for this compound. |
# 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
| null | Description: formula is HoGe3 e_above_hull is 0.0152389679166677 and spacegroup is 63. Generate the CIF file for this compound. |
# 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
| null | Description: formula is SrMoO3 e_above_hull is 0.0090926760000034 and spacegroup is 74. Generate the CIF file for this compound. |
# 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
| null | Description: formula is DySiAg e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Ge3Pt2 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# 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
| null | Description: formula is SmSnIr e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Tm4MnS7 e_above_hull is 0.0277644360416671 and spacegroup is 8. Generate the CIF file for this compound. |
# 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
| null | Description: formula is YbBiPd2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# 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
| null | Description: formula is YAu e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# 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
| null | Description: formula is TmMn6InSn5 e_above_hull is 0.0269259057194926 and spacegroup is 187. Generate the CIF file for this compound. |
# 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
| null | Description: formula is TmAlGe e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# 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
| null | Description: formula is ZrCrMo e_above_hull is 0.0178464908333371 and spacegroup is 74. Generate the CIF file for this compound. |
# 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
| null | Description: formula is SrEuInBiO6 e_above_hull is 0.0559678829999814 and spacegroup is 2. Generate the CIF file for this compound. |
# 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
| null | Description: formula is NdCoGe3 e_above_hull is 0.0 and spacegroup is 107. Generate the CIF file for this compound. |
# 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
| null | Description: formula is WSeS e_above_hull is 0.0146819049999988 and spacegroup is 156. Generate the CIF file for this compound. |
# 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
| null | Description: formula is LaCuNi4 e_above_hull is 0.0 and spacegroup is 187. Generate the CIF file for this compound. |
# 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
| null | Description: formula is HoLu3 e_above_hull is 0.0025071737499997 and spacegroup is 194. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Ti2VTe4 e_above_hull is 0.0313995220000107 and spacegroup is 8. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Ca4ZnAg3 e_above_hull is 0.0049744426562496 and spacegroup is 25. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Tl3CO3F e_above_hull is 0.006783267812497 and spacegroup is 11. Generate the CIF file for this compound. |
# 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
| null | Description: formula is La3Sb4Au3 e_above_hull is 0.0 and spacegroup is 220. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Ce3(BN2)2 e_above_hull is 0.0 and spacegroup is 71. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Lu4CrS7 e_above_hull is 0.0636701256944443 and spacegroup is 8. Generate the CIF file for this compound. |
# 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
| null | Description: formula is LiVF6 e_above_hull is 0.0254448162500011 and spacegroup is 149. Generate the CIF file for this compound. |
# 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
| null | Description: formula is Rb2NiP2 e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# 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
| null | Description: formula is MgMoF6 e_above_hull is 0.0 and spacegroup is 148. Generate the CIF file for this compound. |
# 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
| null | Description: formula is CeSiGePd2 e_above_hull is 0.0 and spacegroup is 107. Generate the CIF file for this compound. |
# 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
| null | Description: formula is MgCoO3 e_above_hull is 0.0660904575000005 and spacegroup is 148. Generate the CIF file for this compound. |
# 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
| null | Description: formula is MgV4O10 e_above_hull is 0.0475797220000053 and spacegroup is 38. Generate the CIF file for this compound. |
Subsets and Splits