output
stringlengths 692
1.73k
⌀ | instruction
float64 | input
stringlengths 102
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# generated using pymatgen
data_NpCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01208742
_cell_length_b 5.01208742
_cell_length_c 5.01208742
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpCdAu2
_chemical_formula_sum 'Np1 Cd1 Au2'
_cell_volume 89.03093064
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 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 NpCdAu2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiFe3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03141259
_cell_length_b 6.03141259
_cell_length_c 6.11147806
_cell_angle_alpha 59.70231966
_cell_angle_beta 59.70231966
_cell_angle_gamma 87.82211075
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe3O4
_chemical_formula_sum 'Li2 Fe6 O8'
_cell_volume 158.59502418
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.00000000 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1
Fe Fe6 1 0.50000000 0.00000000 0.50000000 1
Fe Fe7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.75788300 0.26096700 0.99755000 1
O O9 1 0.72220200 0.73466300 0.02064200 1
O O10 1 0.26096700 0.75788300 0.49755000 1
O O11 1 0.26533700 0.27779800 0.47935800 1
O O12 1 0.73466300 0.72220200 0.52064200 1
O O13 1 0.73903300 0.24211700 0.50245000 1
O O14 1 0.27779800 0.26533700 0.97935800 1
O O15 1 0.24211700 0.73903300 0.00245000 1
| null | Description: formula is LiFe3O4 e_above_hull is 0.0393243021875004 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_Bi3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33119200
_cell_length_b 8.96464400
_cell_length_c 11.54035700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3Rh
_chemical_formula_sum 'Bi12 Rh4'
_cell_volume 448.08430055
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.25000000 0.89957500 0.08951100 1
Bi Bi1 1 0.25000000 0.30292000 0.11342900 1
Bi Bi2 1 0.75000000 0.59696800 0.17710100 1
Bi Bi3 1 0.75000000 0.09696800 0.32289900 1
Bi Bi4 1 0.75000000 0.60042500 0.58951100 1
Bi Bi5 1 0.25000000 0.90303200 0.67710100 1
Bi Bi6 1 0.25000000 0.80292000 0.38657100 1
Bi Bi7 1 0.25000000 0.39957500 0.41048900 1
Bi Bi8 1 0.25000000 0.40303200 0.82289900 1
Bi Bi9 1 0.75000000 0.19708000 0.61342900 1
Bi Bi10 1 0.75000000 0.10042500 0.91048900 1
Bi Bi11 1 0.75000000 0.69708000 0.88657100 1
Rh Rh12 1 0.25000000 0.10196200 0.48036200 1
Rh Rh13 1 0.25000000 0.60196200 0.01963800 1
Rh Rh14 1 0.75000000 0.39803800 0.98036200 1
Rh Rh15 1 0.75000000 0.89803800 0.51963800 1
| null | Description: formula is Bi3Rh e_above_hull is 0.0187611697916656 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li3Mn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31428106
_cell_length_b 6.07952873
_cell_length_c 5.74651462
_cell_angle_alpha 117.73609058
_cell_angle_beta 90.09086177
_cell_angle_gamma 110.28681232
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn4O8
_chemical_formula_sum 'Li3 Mn4 O8'
_cell_volume 151.13637344
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51331500 0.49220900 0.24634000 1
Li Li1 1 0.49855600 0.99877500 0.75153900 1
Li Li2 1 0.49874300 0.99891300 0.24715900 1
Mn Mn3 1 0.00853800 0.00625600 0.50320000 1
Mn Mn4 1 0.00035200 0.50047300 0.99805000 1
Mn Mn5 1 0.98852100 0.99238200 0.99609700 1
Mn Mn6 1 0.00124200 0.50048200 0.50224200 1
O O7 1 0.77047000 0.28298000 0.14123600 1
O O8 1 0.80291400 0.23960800 0.61903900 1
O O9 1 0.20958900 0.75845500 0.38005800 1
O O10 1 0.21329600 0.72659100 0.86375600 1
O O11 1 0.77093300 0.78498200 0.62910700 1
O O12 1 0.77257000 0.78508000 0.15711000 1
O O13 1 0.22471400 0.21605000 0.86398900 1
O O14 1 0.22626300 0.21677200 0.35107200 1
| null | Description: formula is Li3Mn4O8 e_above_hull is 0.0373966929629672 and spacegroup is 8. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2LiIr(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67894913
_cell_length_b 7.67894913
_cell_length_c 7.67894913
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiIr(CN)6
_chemical_formula_sum 'Cs2 Li1 Ir1 C6 N6'
_cell_volume 320.17717863
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.81384700 0.18615300 0.18615300 1
C C5 1 0.81384700 0.18615300 0.81384700 1
C C6 1 0.81384700 0.81384700 0.18615300 1
C C7 1 0.18615300 0.81384700 0.81384700 1
C C8 1 0.18615300 0.18615300 0.81384700 1
C C9 1 0.18615300 0.81384700 0.18615300 1
N N10 1 0.29429800 0.70570200 0.70570200 1
N N11 1 0.29429800 0.29429800 0.70570200 1
N N12 1 0.70570200 0.70570200 0.29429800 1
N N13 1 0.70570200 0.29429800 0.70570200 1
N N14 1 0.70570200 0.29429800 0.29429800 1
N N15 1 0.29429800 0.70570200 0.29429800 1
| null | Description: formula is Cs2LiIr(CN)6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaH5BrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64538200
_cell_length_b 4.64538200
_cell_length_c 11.87757300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaH5BrO3
_chemical_formula_sum 'Ba2 H10 Br2 O6'
_cell_volume 256.31296461
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.81196300 1
Ba Ba1 1 0.50000000 0.00000000 0.18803700 1
H H2 1 0.17934700 0.00000000 0.62718700 1
H H3 1 0.82065300 0.00000000 0.62718700 1
H H4 1 0.50000000 0.67934700 0.62718700 1
H H5 1 0.50000000 0.32065300 0.62718700 1
H H6 1 0.32065300 0.50000000 0.37281300 1
H H7 1 0.67934700 0.50000000 0.37281300 1
H H8 1 0.00000000 0.82065300 0.37281300 1
H H9 1 0.00000000 0.17934700 0.37281300 1
H H10 1 0.50000000 0.00000000 0.48989700 1
H H11 1 0.00000000 0.50000000 0.51010300 1
Br Br12 1 0.50000000 0.00000000 0.90529900 1
Br Br13 1 0.00000000 0.50000000 0.09470100 1
O O14 1 0.00000000 0.00000000 0.67673900 1
O O15 1 0.50000000 0.50000000 0.67673900 1
O O16 1 0.50000000 0.50000000 0.32326100 1
O O17 1 0.00000000 0.00000000 0.32326100 1
O O18 1 0.50000000 0.00000000 0.57174000 1
O O19 1 0.00000000 0.50000000 0.42826000 1
| null | Description: formula is BaH5BrO3 e_above_hull is 0.0 and spacegroup is 129. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pr3(TaN3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43380390
_cell_length_b 10.43380390
_cell_length_c 10.43380390
_cell_angle_alpha 157.53064962
_cell_angle_beta 157.53064962
_cell_angle_gamma 31.98700927
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3(TaN3)2
_chemical_formula_sum 'Pr3 Ta2 N6'
_cell_volume 165.78545868
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18051700 0.18051700 0.00000000 1
Pr Pr1 1 0.81948300 0.81948300 0.00000000 1
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 0.39958900 0.39958900 0.00000000 1
Ta Ta4 1 0.60041100 0.60041100 0.00000000 1
N N5 1 0.58474300 0.08474300 0.50000000 1
N N6 1 0.41525700 0.91525700 0.50000000 1
N N7 1 0.08474300 0.58474300 0.50000000 1
N N8 1 0.91525700 0.41525700 0.50000000 1
N N9 1 0.30190400 0.30190400 0.00000000 1
N N10 1 0.69809600 0.69809600 0.00000000 1
| null | Description: formula is Pr3(TaN3)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_CsPb2Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78328500
_cell_length_b 7.98111836
_cell_length_c 8.97613147
_cell_angle_alpha 105.59870793
_cell_angle_beta 98.53242825
_cell_angle_gamma 109.43186824
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPb2Cl5
_chemical_formula_sum 'Cs1 Pb2 Cl5'
_cell_volume 363.19238045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66172600 0.34421500 0.46420000 1
Pb Pb1 1 0.17028400 0.67364000 0.04450000 1
Pb Pb2 1 0.98146900 0.09741700 0.02208900 1
Cl Cl3 1 0.00244100 0.89541000 0.25748700 1
Cl Cl4 1 0.49325200 0.05943700 0.05427200 1
Cl Cl5 1 0.18168600 0.46682700 0.27235700 1
Cl Cl6 1 0.79903100 0.69969300 0.82563100 1
Cl Cl7 1 0.95390100 0.28962300 0.80325300 1
| null | Description: formula is CsPb2Cl5 e_above_hull is 0.0514448737499928 and spacegroup is 1. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39980005
_cell_length_b 8.39980005
_cell_length_c 5.13562500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.76425444
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 131.24628753
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27887100 0.72112900 0.25000000 1
Li Li1 1 0.72112900 0.27887100 0.75000000 1
Mg Mg2 1 0.61337600 0.38662400 0.25000000 1
Mg Mg3 1 0.94308600 0.05691400 0.25000000 1
Mg Mg4 1 0.05691400 0.94308600 0.75000000 1
Mg Mg5 1 0.38662400 0.61337600 0.75000000 1
| null | Description: formula is LiMg2 e_above_hull is 0.0197034199999999 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba2InClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28799500
_cell_length_b 4.28799500
_cell_length_c 15.27099200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2InClO3
_chemical_formula_sum 'Ba4 In2 Cl2 O6'
_cell_volume 280.78621991
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.09479500 1
Ba Ba1 1 0.50000000 0.00000000 0.35245300 1
Ba Ba2 1 0.00000000 0.50000000 0.64754700 1
Ba Ba3 1 0.00000000 0.50000000 0.90520500 1
In In4 1 0.50000000 0.00000000 0.78664500 1
In In5 1 0.00000000 0.50000000 0.21335500 1
Cl Cl6 1 0.50000000 0.00000000 0.57435800 1
Cl Cl7 1 0.00000000 0.50000000 0.42564200 1
O O8 1 0.00000000 0.50000000 0.07471500 1
O O9 1 0.00000000 0.00000000 0.23811600 1
O O10 1 0.50000000 0.50000000 0.76188400 1
O O11 1 0.50000000 0.00000000 0.92528500 1
O O12 1 0.00000000 0.00000000 0.76188400 1
O O13 1 0.50000000 0.50000000 0.23811600 1
| null | Description: formula is Ba2InClO3 e_above_hull is 0.0 and spacegroup is 129. Generate the CIF file for this compound. |
# generated using pymatgen
data_K2PtBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47484983
_cell_length_b 7.47484983
_cell_length_c 7.47484983
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PtBr6
_chemical_formula_sum 'K2 Pt1 Br6'
_cell_volume 295.31969939
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.23692600 0.76307400 0.23692600 1
Br Br4 1 0.23692600 0.76307400 0.76307400 1
Br Br5 1 0.76307400 0.76307400 0.23692600 1
Br Br6 1 0.76307400 0.23692600 0.23692600 1
Br Br7 1 0.23692600 0.23692600 0.76307400 1
Br Br8 1 0.76307400 0.23692600 0.76307400 1
| null | Description: formula is K2PtBr6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_DyCoSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52901715
_cell_length_b 9.52901715
_cell_length_c 4.42680400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.63551480
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCoSn2
_chemical_formula_sum 'Dy2 Co2 Sn4'
_cell_volume 178.50386099
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88427000 0.11573000 0.25000000 1
Dy Dy1 1 0.11573000 0.88427000 0.75000000 1
Co Co2 1 0.32168200 0.67831800 0.75000000 1
Co Co3 1 0.67831800 0.32168200 0.25000000 1
Sn Sn4 1 0.25116900 0.74883100 0.25000000 1
Sn Sn5 1 0.74883100 0.25116900 0.75000000 1
Sn Sn6 1 0.45208200 0.54791800 0.75000000 1
Sn Sn7 1 0.54791800 0.45208200 0.25000000 1
| null | Description: formula is DyCoSn2 e_above_hull is 0.0671611394791691 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_CoTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63490022
_cell_length_b 3.63490022
_cell_length_c 5.42393800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000409
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoTeSe
_chemical_formula_sum 'Co1 Te1 Se1'
_cell_volume 62.06265050
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.98182200 1
Te Te1 1 0.66666700 0.33333300 0.24807700 1
Se Se2 1 0.33333300 0.66666700 0.77010200 1
| null | Description: formula is CoTeSe e_above_hull is 0.0158921949999992 and spacegroup is 156. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2BrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10094600
_cell_length_b 6.10094600
_cell_length_c 4.32046800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2BrCl
_chemical_formula_sum 'Cs2 Br1 Cl1'
_cell_volume 160.81448153
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00000000 1
Cs Cs1 1 0.00000000 0.50000000 0.00000000 1
Br Br2 1 0.00000000 0.00000000 0.50000000 1
Cl Cl3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Cs2BrCl e_above_hull is 0.0507286500000003 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba2InSbSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93179405
_cell_length_b 9.93179405
_cell_length_c 13.38214400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.70601072
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2InSbSe5
_chemical_formula_sum 'Ba4 In2 Sb2 Se10'
_cell_volume 563.99650387
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88604100 0.11395900 0.81307900 1
Ba Ba1 1 0.11395900 0.88604100 0.31307900 1
Ba Ba2 1 0.87185800 0.12814200 0.19176800 1
Ba Ba3 1 0.12814200 0.87185800 0.69176800 1
In In4 1 0.56163900 0.43836100 0.05236000 1
In In5 1 0.43836100 0.56163900 0.55236000 1
Sb Sb6 1 0.78129700 0.21870300 0.47752700 1
Sb Sb7 1 0.21870300 0.78129700 0.97752700 1
Se Se8 1 0.95427200 0.04572800 0.44096300 1
Se Se9 1 0.04572800 0.95427200 0.94096300 1
Se Se10 1 0.71749800 0.28250200 0.83669000 1
Se Se11 1 0.28250200 0.71749800 0.33669000 1
Se Se12 1 0.68996300 0.31003700 0.13008500 1
Se Se13 1 0.31003700 0.68996300 0.63008500 1
Se Se14 1 0.64504900 0.35495100 0.49965700 1
Se Se15 1 0.35495100 0.64504900 0.99965700 1
Se Se16 1 0.49799000 0.50201000 0.22303100 1
Se Se17 1 0.50201000 0.49799000 0.72303100 1
| null | Description: formula is Ba2InSbSe5 e_above_hull is 0.0 and spacegroup is 36. Generate the CIF file for this compound. |
# generated using pymatgen
data_SmTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60712300
_cell_length_b 5.23516300
_cell_length_c 5.42793872
_cell_angle_alpha 83.19626320
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTaO4
_chemical_formula_sum 'Sm2 Ta2 O8'
_cell_volume 158.21075815
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76548400 0.00000000 0.75000000 1
Sm Sm1 1 0.23451600 0.00000000 0.25000000 1
Ta Ta2 1 0.68871400 0.50000000 0.25000000 1
Ta Ta3 1 0.31128600 0.50000000 0.75000000 1
O O4 1 0.56319500 0.27268700 0.00687900 1
O O5 1 0.56319500 0.72731300 0.49312100 1
O O6 1 0.43680500 0.72731300 0.99312100 1
O O7 1 0.43680500 0.27268700 0.50687900 1
O O8 1 0.09111400 0.74652300 0.60720700 1
O O9 1 0.09111400 0.25347700 0.89279300 1
O O10 1 0.90888600 0.25347700 0.39279300 1
O O11 1 0.90888600 0.74652300 0.10720700 1
| null | Description: formula is SmTaO4 e_above_hull is 0.0 and spacegroup is 13. Generate the CIF file for this compound. |
# generated using pymatgen
data_Th3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96419300
_cell_length_b 4.96419300
_cell_length_c 4.96419300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3Mg
_chemical_formula_sum 'Th3 Mg1'
_cell_volume 122.33366121
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.00000000 1
Th Th1 1 0.50000000 0.00000000 0.50000000 1
Th Th2 1 0.00000000 0.50000000 0.50000000 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Th3Mg e_above_hull is 0.0707320853187916 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pt3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94690700
_cell_length_b 3.94690700
_cell_length_c 3.94690700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt3Rh
_chemical_formula_sum 'Pt3 Rh1'
_cell_volume 61.48521274
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.50000000 0.00000000 0.00000000 1
Pt Pt1 1 0.00000000 0.50000000 0.00000000 1
Pt Pt2 1 0.00000000 0.00000000 0.50000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Pt3Rh e_above_hull is 0.0022255875000007 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_CaPmAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25470707
_cell_length_b 5.25470707
_cell_length_c 5.25470707
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPmAg2
_chemical_formula_sum 'Ca1 Pm1 Ag2'
_cell_volume 102.59602475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pm Pm1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is CaPmAg2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_NdPd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76878100
_cell_length_b 6.76878100
_cell_length_c 6.76878100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPd3S4
_chemical_formula_sum 'Nd2 Pd6 S8'
_cell_volume 310.12115226
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1
Nd Nd1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.00000000 0.50000000 1
Pd Pd3 1 0.50000000 0.75000000 0.00000000 1
Pd Pd4 1 0.00000000 0.50000000 0.75000000 1
Pd Pd5 1 0.00000000 0.50000000 0.25000000 1
Pd Pd6 1 0.25000000 0.00000000 0.50000000 1
Pd Pd7 1 0.50000000 0.25000000 0.00000000 1
S S8 1 0.75000000 0.25000000 0.25000000 1
S S9 1 0.25000000 0.25000000 0.75000000 1
S S10 1 0.25000000 0.75000000 0.25000000 1
S S11 1 0.75000000 0.75000000 0.75000000 1
S S12 1 0.25000000 0.75000000 0.75000000 1
S S13 1 0.75000000 0.75000000 0.25000000 1
S S14 1 0.25000000 0.25000000 0.25000000 1
S S15 1 0.75000000 0.25000000 0.75000000 1
| null | Description: formula is NdPd3S4 e_above_hull is 0.0 and spacegroup is 223. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77662828
_cell_length_b 5.77662828
_cell_length_c 5.77662877
_cell_angle_alpha 56.10226433
_cell_angle_beta 56.10226433
_cell_angle_gamma 56.10225526
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg4 Ga2'
_cell_volume 124.00148945
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33031400 0.00000000 0.66968600 1
Mg Mg1 1 0.00000000 0.66968600 0.33031400 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Mg Mg3 1 0.66968600 0.33031400 0.00000000 1
Ga Ga4 1 0.83466500 0.83466500 0.83466500 1
Ga Ga5 1 0.16533500 0.16533500 0.16533500 1
| null | Description: formula is Mg2Ga e_above_hull is 0.0649781427777775 and spacegroup is 155. Generate the CIF file for this compound. |
# generated using pymatgen
data_YbZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69253567
_cell_length_b 5.69253567
_cell_length_c 7.19117634
_cell_angle_alpha 51.46530431
_cell_angle_beta 51.46530431
_cell_angle_gamma 46.70268445
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZnGa
_chemical_formula_sum 'Yb2 Zn2 Ga2'
_cell_volume 124.57759237
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53593500 0.53593500 0.71141600 1
Yb Yb1 1 0.46406500 0.46406500 0.28858400 1
Zn Zn2 1 0.16540000 0.16540000 0.28598600 1
Zn Zn3 1 0.83460000 0.83460000 0.71401400 1
Ga Ga4 1 0.83505200 0.83505200 0.11697500 1
Ga Ga5 1 0.16494800 0.16494800 0.88302500 1
| null | Description: formula is YbZnGa e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2PaF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20922388
_cell_length_b 8.20922388
_cell_length_c 8.49343182
_cell_angle_alpha 61.26838835
_cell_angle_beta 61.26838835
_cell_angle_gamma 53.59742470
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PaF7
_chemical_formula_sum 'Cs4 Pa2 F14'
_cell_volume 388.17699357
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84274800 0.81754000 0.61862400 1
Cs Cs1 1 0.18246000 0.15725200 0.88137600 1
Cs Cs2 1 0.15725200 0.18246000 0.38137600 1
Cs Cs3 1 0.81754000 0.84274800 0.11862400 1
Pa Pa4 1 0.46809500 0.53190500 0.75000000 1
Pa Pa5 1 0.53190500 0.46809500 0.25000000 1
F F6 1 0.55387200 0.30951400 0.07844200 1
F F7 1 0.69048600 0.44612800 0.42155800 1
F F8 1 0.44612800 0.69048600 0.92155800 1
F F9 1 0.30951400 0.55387200 0.57844200 1
F F10 1 0.59641000 0.19628200 0.78744100 1
F F11 1 0.80371800 0.40359000 0.71255900 1
F F12 1 0.40359000 0.80371800 0.21255900 1
F F13 1 0.19628200 0.59641000 0.28744100 1
F F14 1 0.54543600 0.77846500 0.52898300 1
F F15 1 0.22153500 0.45456400 0.97101700 1
F F16 1 0.45456400 0.22153500 0.47101700 1
F F17 1 0.77846500 0.54543600 0.02898300 1
F F18 1 0.16691700 0.83308300 0.75000000 1
F F19 1 0.83308300 0.16691700 0.25000000 1
| null | Description: formula is Cs2PaF7 e_above_hull is 0.0 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaGe3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99668333
_cell_length_b 5.99668333
_cell_length_c 5.99668333
_cell_angle_alpha 136.17259895
_cell_angle_beta 136.17259895
_cell_angle_gamma 63.71360716
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGe3Ir
_chemical_formula_sum 'La1 Ge3 Ir1'
_cell_volume 102.04597332
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42061800 0.42061800 0.00000000 1
Ge Ge1 1 0.15756300 0.65756300 0.50000000 1
Ge Ge2 1 0.65756300 0.15756300 0.50000000 1
Ge Ge3 1 0.99952400 0.99952400 0.00000000 1
Ir Ir4 1 0.76169200 0.76169200 0.00000000 1
| null | Description: formula is LaGe3Ir e_above_hull is 0.0 and spacegroup is 107. Generate the CIF file for this compound. |
# generated using pymatgen
data_Te2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22738852
_cell_length_b 4.22738852
_cell_length_c 5.19256300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000814
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Au
_chemical_formula_sum 'Te2 Au1'
_cell_volume 80.36310307
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333300 0.66666700 0.71018700 1
Te Te1 1 0.66666700 0.33333300 0.28981300 1
Au Au2 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Te2Au e_above_hull is 0.018284339583332 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_LuBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71442940
_cell_length_b 4.71442940
_cell_length_c 4.71442940
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuBiPt
_chemical_formula_sum 'Lu1 Bi1 Pt1'
_cell_volume 74.09218666
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.50000000 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is LuBiPt e_above_hull is 0.0 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_ErAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75398027
_cell_length_b 5.75398027
_cell_length_c 4.66132300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.46090772
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAu
_chemical_formula_sum 'Er2 Au2'
_cell_volume 94.03271040
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86109000 0.13891000 0.25000000 1
Er Er1 1 0.13891000 0.86109000 0.75000000 1
Au Au2 1 0.58912400 0.41087600 0.25000000 1
Au Au3 1 0.41087600 0.58912400 0.75000000 1
| null | Description: formula is ErAu e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80525000
_cell_length_b 4.79899800
_cell_length_c 5.05596201
_cell_angle_alpha 89.62375294
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(HO)2
_chemical_formula_sum 'Zn4 H8 O8'
_cell_volume 213.64203113
_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
Zn Zn0 1 0.63350200 0.68011900 0.86003100 1
Zn Zn1 1 0.38179300 0.81381200 0.35501000 1
Zn Zn2 1 0.88179300 0.18618800 0.64499000 1
Zn Zn3 1 0.13350200 0.31988100 0.13996900 1
H H4 1 0.59752600 0.48068500 0.32718000 1
H H5 1 0.41365200 0.00537800 0.82103300 1
H H6 1 0.91365200 0.99462200 0.17896700 1
H H7 1 0.09752600 0.51931500 0.67282000 1
H H8 1 0.90910300 0.72196300 0.87263700 1
H H9 1 0.10480100 0.78625700 0.36179300 1
H H10 1 0.60480100 0.21374300 0.63820700 1
H H11 1 0.40910300 0.27803700 0.12736300 1
O O12 1 0.52749000 0.54950000 0.18308100 1
O O13 1 0.48568200 0.93782200 0.68065800 1
O O14 1 0.98568200 0.06217800 0.31934200 1
O O15 1 0.02749000 0.45050000 0.81691900 1
O O16 1 0.83202700 0.87394400 0.90031100 1
O O17 1 0.18008500 0.63144000 0.39200900 1
O O18 1 0.68008500 0.36856000 0.60799100 1
O O19 1 0.33202700 0.12605600 0.09968900 1
| null | Description: formula is Zn(HO)2 e_above_hull is 0.0014643140000032 and spacegroup is 4. Generate the CIF file for this compound. |
# generated using pymatgen
data_CsLuCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97378162
_cell_length_b 8.97378162
_cell_length_c 11.78557200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.97937712
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLuCdTe3
_chemical_formula_sum 'Cs2 Lu2 Cd2 Te6'
_cell_volume 460.42063010
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24918000 0.75082000 0.25000000 1
Cs Cs1 1 0.75082000 0.24918000 0.75000000 1
Lu Lu2 1 0.00000000 0.00000000 0.50000000 1
Lu Lu3 1 0.00000000 0.00000000 0.00000000 1
Cd Cd4 1 0.53904700 0.46095300 0.25000000 1
Cd Cd5 1 0.46095300 0.53904700 0.75000000 1
Te Te6 1 0.61836300 0.38163700 0.04233800 1
Te Te7 1 0.38163700 0.61836300 0.95766200 1
Te Te8 1 0.06383300 0.93616700 0.75000000 1
Te Te9 1 0.93616700 0.06383300 0.25000000 1
Te Te10 1 0.61836300 0.38163700 0.45766200 1
Te Te11 1 0.38163700 0.61836300 0.54233800 1
| null | Description: formula is CsLuCdTe3 e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgCrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65907100
_cell_length_b 6.54996500
_cell_length_c 5.14642900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCrN2
_chemical_formula_sum 'Mg4 Cr4 N8'
_cell_volume 190.76122721
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.59219400 0.87853600 0.99560000 1
Mg Mg1 1 0.40780600 0.12146400 0.49560000 1
Mg Mg2 1 0.90780600 0.37853600 0.49560000 1
Mg Mg3 1 0.09219400 0.62146400 0.99560000 1
Cr Cr4 1 0.57429500 0.37187300 0.00338000 1
Cr Cr5 1 0.42570500 0.62812700 0.50338000 1
Cr Cr6 1 0.92570500 0.87187300 0.50338000 1
Cr Cr7 1 0.07429500 0.12812700 0.00338000 1
N N8 1 0.55974500 0.39454100 0.36242400 1
N N9 1 0.44025500 0.60545900 0.86242400 1
N N10 1 0.94025500 0.89454100 0.86242400 1
N N11 1 0.05974500 0.10545900 0.36242400 1
N N12 1 0.60580300 0.85587500 0.40859500 1
N N13 1 0.39419700 0.14412500 0.90859500 1
N N14 1 0.89419700 0.35587500 0.90859500 1
N N15 1 0.10580300 0.64412500 0.40859500 1
| null | Description: formula is MgCrN2 e_above_hull is 0.0168863250000006 and spacegroup is 33. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba2SrUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27733251
_cell_length_b 6.27733251
_cell_length_c 6.27733272
_cell_angle_alpha 61.23889599
_cell_angle_beta 61.23889599
_cell_angle_gamma 61.23889496
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrUO6
_chemical_formula_sum 'Ba2 Sr1 U1 O6'
_cell_volume 179.78133328
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74659500 0.74659500 0.74659500 1
Ba Ba1 1 0.25340500 0.25340500 0.25340500 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
U U3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.72130900 0.34742800 0.19570700 1
O O5 1 0.19570700 0.72130900 0.34742800 1
O O6 1 0.34742800 0.19570700 0.72130900 1
O O7 1 0.27869100 0.65257200 0.80429300 1
O O8 1 0.80429300 0.27869100 0.65257200 1
O O9 1 0.65257200 0.80429300 0.27869100 1
| null | Description: formula is Ba2SrUO6 e_above_hull is 0.0090009080000008 and spacegroup is 148. Generate the CIF file for this compound. |
# generated using pymatgen
data_NiPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92326900
_cell_length_b 6.31009697
_cell_length_c 2.92326148
_cell_angle_alpha 103.39610590
_cell_angle_beta 59.99916899
_cell_angle_gamma 103.39616758
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiPtO2
_chemical_formula_sum 'Ni1 Pt1 O2'
_cell_volume 44.99605581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.50000000 1
Pt Pt1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.10747800 0.32240200 0.10747800 1
O O3 1 0.89252200 0.67759800 0.89252200 1
| null | Description: formula is NiPtO2 e_above_hull is 0.0318860928750019 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Er2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30267578
_cell_length_b 5.30267578
_cell_length_c 5.30267578
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TlIn
_chemical_formula_sum 'Er2 Tl1 In1'
_cell_volume 105.43146065
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Er2TlIn e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_CeH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85823906
_cell_length_b 3.85823906
_cell_length_c 3.85823906
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeH2
_chemical_formula_sum 'Ce1 H2'
_cell_volume 40.61181518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
H H1 1 0.25000000 0.25000000 0.25000000 1
H H2 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is CeH2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZnCdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22496852
_cell_length_b 4.22496852
_cell_length_c 6.92533400
_cell_angle_alpha 90.00010440
_cell_angle_beta 89.99989560
_cell_angle_gamma 119.99587401
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCdSe2
_chemical_formula_sum 'Zn1 Cd1 Se2'
_cell_volume 107.06224948
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66667800 0.33332200 0.00012600 1
Cd Cd1 1 0.33332800 0.66667200 0.49713800 1
Se Se2 1 0.33332400 0.66667600 0.10854000 1
Se Se3 1 0.66667000 0.33333000 0.64219600 1
| null | Description: formula is ZnCdSe2 e_above_hull is 0.0287778850000002 and spacegroup is 156. Generate the CIF file for this compound. |
# generated using pymatgen
data_K2Ag2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01734900
_cell_length_b 7.69126700
_cell_length_c 12.47791974
_cell_angle_alpha 66.16747479
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Ag2SnSe4
_chemical_formula_sum 'K4 Ag4 Sn2 Se8'
_cell_volume 528.24866452
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52157700 0.00000000 0.25000000 1
K K1 1 0.00000000 0.00000000 0.00000000 1
K K2 1 0.47842300 0.00000000 0.75000000 1
K K3 1 0.00000000 0.00000000 0.50000000 1
Ag Ag4 1 0.75002700 0.50094900 0.03186200 1
Ag Ag5 1 0.24997300 0.50094900 0.53186200 1
Ag Ag6 1 0.24997300 0.49905100 0.96813800 1
Ag Ag7 1 0.75002700 0.49905100 0.46813800 1
Sn Sn8 1 0.24920300 0.50000000 0.25000000 1
Sn Sn9 1 0.75079700 0.50000000 0.75000000 1
Se Se10 1 0.03087500 0.73320400 0.31139400 1
Se Se11 1 0.52981300 0.26667000 0.92641900 1
Se Se12 1 0.47018700 0.73333000 0.07358100 1
Se Se13 1 0.52981300 0.73333000 0.57358100 1
Se Se14 1 0.03087500 0.26679600 0.18860600 1
Se Se15 1 0.47018700 0.26667000 0.42641900 1
Se Se16 1 0.96912500 0.73320400 0.81139400 1
Se Se17 1 0.96912500 0.26679600 0.68860600 1
| null | Description: formula is K2Ag2SnSe4 e_above_hull is 0.0 and spacegroup is 13. Generate the CIF file for this compound. |
# generated using pymatgen
data_UAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45946822
_cell_length_b 5.45946822
_cell_length_c 5.45946822
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAl2
_chemical_formula_sum 'U2 Al4'
_cell_volume 115.06308900
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.50000000 0.50000000 1
U U1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.12500000 0.12500000 0.12500000 1
Al Al3 1 0.62500000 0.12500000 0.12500000 1
Al Al4 1 0.12500000 0.62500000 0.12500000 1
Al Al5 1 0.12500000 0.12500000 0.62500000 1
| null | Description: formula is UAl2 e_above_hull is 0.0394219941666653 and spacegroup is 227. Generate the CIF file for this compound. |
# generated using pymatgen
data_YbSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49939425
_cell_length_b 7.49939425
_cell_length_c 4.06811200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000216
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSnPt
_chemical_formula_sum 'Yb3 Sn3 Pt3'
_cell_volume 198.14170404
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.40633900 0.40633900 0.00000000 1
Yb Yb1 1 0.59366100 0.00000000 0.00000000 1
Yb Yb2 1 0.00000000 0.59366100 0.00000000 1
Sn Sn3 1 0.00000000 0.26019200 0.50000000 1
Sn Sn4 1 0.73980800 0.73980800 0.50000000 1
Sn Sn5 1 0.26019200 0.00000000 0.50000000 1
Pt Pt6 1 0.66666700 0.33333300 0.50000000 1
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1
Pt Pt8 1 0.33333300 0.66666700 0.50000000 1
| null | Description: formula is YbSnPt e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_NdB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51604107
_cell_length_b 5.51604107
_cell_length_c 3.12538100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001279
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdB2Rh3
_chemical_formula_sum 'Nd1 B2 Rh3'
_cell_volume 82.35472569
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
B B1 1 0.66666700 0.33333300 0.00000000 1
B B2 1 0.33333300 0.66666700 0.00000000 1
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1
Rh Rh4 1 0.00000000 0.50000000 0.50000000 1
Rh Rh5 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is NdB2Rh3 e_above_hull is 0.0 and spacegroup is 191. Generate the CIF file for this compound. |
# generated using pymatgen
data_CaV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69811500
_cell_length_b 5.55490107
_cell_length_c 7.26699124
_cell_angle_alpha 102.04773577
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.44303377
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV2O6
_chemical_formula_sum 'Ca1 V2 O6'
_cell_volume 137.27828977
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
V V1 1 0.24128500 0.48256800 0.67240800 1
V V2 1 0.75871500 0.51743200 0.32759200 1
O O3 1 0.75564200 0.51128500 0.60331100 1
O O4 1 0.24435800 0.48871500 0.39668800 1
O O5 1 0.36789600 0.73579300 0.86732900 1
O O6 1 0.10054400 0.20108700 0.74130800 1
O O7 1 0.63210400 0.26420700 0.13267000 1
O O8 1 0.89945600 0.79891300 0.25869100 1
| null | Description: formula is CaV2O6 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_KCe(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23513653
_cell_length_b 7.23513653
_cell_length_c 7.23513653
_cell_angle_alpha 135.64817880
_cell_angle_beta 135.64817880
_cell_angle_gamma 64.52472777
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCe(MoO4)2
_chemical_formula_sum 'K1 Ce1 Mo2 O8'
_cell_volume 182.51305091
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.50000000 1
Ce Ce1 1 0.50000000 0.50000000 0.00000000 1
Mo Mo2 1 0.25000000 0.75000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.21574100 0.07678700 0.61999900 1
O O5 1 0.45678900 0.59574300 0.38000100 1
O O6 1 0.83199200 0.92252200 0.60599200 1
O O7 1 0.31653100 0.22600100 0.39400800 1
O O8 1 0.07747800 0.68346900 0.90947000 1
O O9 1 0.77399900 0.16800800 0.09053000 1
O O10 1 0.40425700 0.78425900 0.86104600 1
O O11 1 0.92321300 0.54321100 0.13895400 1
| null | Description: formula is KCe(MoO4)2 e_above_hull is 0.05768672343752 and spacegroup is 82. Generate the CIF file for this compound. |
# generated using pymatgen
data_TiSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95046852
_cell_length_b 4.91218733
_cell_length_c 4.77905391
_cell_angle_alpha 75.74538104
_cell_angle_beta 53.13927448
_cell_angle_gamma 51.11534448
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSi2
_chemical_formula_sum 'Ti2 Si4'
_cell_volume 85.07343602
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.25000000 0.25000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Si Si2 1 0.91333400 0.58666600 0.91333400 1
Si Si3 1 0.58666600 0.91333400 0.58666600 1
Si Si4 1 0.33666600 0.66333400 0.33666600 1
Si Si5 1 0.66333400 0.33666600 0.66333400 1
| null | Description: formula is TiSi2 e_above_hull is 0.0075055233333332 and spacegroup is 70. Generate the CIF file for this compound. |
# generated using pymatgen
data_V3MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63842749
_cell_length_b 5.63842749
_cell_length_c 5.63842756
_cell_angle_alpha 55.29750152
_cell_angle_beta 55.29750152
_cell_angle_gamma 55.29750766
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3MoO6
_chemical_formula_sum 'V3 Mo1 O6'
_cell_volume 112.90191297
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35041200 0.35041200 0.35041200 1
V V1 1 0.14928100 0.14928100 0.14928100 1
V V2 1 0.65065400 0.65065400 0.65065400 1
Mo Mo3 1 0.85079600 0.85079600 0.85079600 1
O O4 1 0.75294000 0.43430800 0.05614200 1
O O5 1 0.43430800 0.05614200 0.75294000 1
O O6 1 0.05614200 0.75294000 0.43430800 1
O O7 1 0.54021700 0.94819600 0.26705300 1
O O8 1 0.94819600 0.26705300 0.54021700 1
O O9 1 0.26705300 0.54021700 0.94819600 1
| null | Description: formula is V3MoO6 e_above_hull is 0.0268928962500023 and spacegroup is 146. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaN6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44218300
_cell_length_b 5.52777300
_cell_length_c 9.80652432
_cell_angle_alpha 80.93699727
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaN6
_chemical_formula_sum 'Ba2 N12'
_cell_volume 237.79667451
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.17064500 0.78122800 1
Ba Ba1 1 0.25000000 0.82935500 0.21877200 1
N N2 1 0.75000000 0.70809000 0.66189300 1
N N3 1 0.25000000 0.29191000 0.33810700 1
N N4 1 0.25000000 0.85913800 0.90374700 1
N N5 1 0.75000000 0.14086200 0.09625300 1
N N6 1 0.25000000 0.64895200 0.88999700 1
N N7 1 0.75000000 0.35104800 0.11000300 1
N N8 1 0.25000000 0.44015600 0.87845800 1
N N9 1 0.75000000 0.55984400 0.12154200 1
N N10 1 0.25000000 0.22115300 0.58314900 1
N N11 1 0.75000000 0.77884700 0.41685100 1
N N12 1 0.25000000 0.25645100 0.46054400 1
N N13 1 0.75000000 0.74354900 0.53945600 1
| null | Description: formula is BaN6 e_above_hull is 0.0 and spacegroup is 11. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ir2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06627000
_cell_length_b 6.19618900
_cell_length_c 8.55508200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ir2S3
_chemical_formula_sum 'Ir8 S12'
_cell_volume 321.56633003
_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
Ir Ir0 1 0.74918400 0.53042700 0.10828300 1
Ir Ir1 1 0.75081600 0.03042700 0.39171700 1
Ir Ir2 1 0.75081600 0.46957300 0.60828300 1
Ir Ir3 1 0.74918400 0.96957300 0.89171700 1
Ir Ir4 1 0.25081600 0.46957300 0.89171700 1
Ir Ir5 1 0.24918400 0.96957300 0.60828300 1
Ir Ir6 1 0.24918400 0.53042700 0.39171700 1
Ir Ir7 1 0.25081600 0.03042700 0.10828300 1
S S8 1 0.60978600 0.89242700 0.15013100 1
S S9 1 0.89021400 0.39242700 0.34986900 1
S S10 1 0.89021400 0.10757300 0.65013100 1
S S11 1 0.60978600 0.60757300 0.84986900 1
S S12 1 0.39021400 0.10757300 0.84986900 1
S S13 1 0.10978600 0.60757300 0.65013100 1
S S14 1 0.10978600 0.89242700 0.34986900 1
S S15 1 0.39021400 0.39242700 0.15013100 1
S S16 1 0.04478700 0.75000000 0.00000000 1
S S17 1 0.45521300 0.25000000 0.50000000 1
S S18 1 0.95521300 0.25000000 0.00000000 1
S S19 1 0.54478700 0.75000000 0.50000000 1
| null | Description: formula is Ir2S3 e_above_hull is 0.0004971869999996 and spacegroup is 60. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sm(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16312435
_cell_length_b 7.16312435
_cell_length_c 7.16312435
_cell_angle_alpha 136.19799771
_cell_angle_beta 98.71353768
_cell_angle_gamma 97.28295864
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(InCu)6
_chemical_formula_sum 'Sm1 In6 Cu6'
_cell_volume 236.01670382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.66401200 0.00000000 0.66401200 1
In In2 1 0.33598800 0.00000000 0.33598800 1
In In3 1 0.65836700 0.65836700 0.00000000 1
In In4 1 0.34163300 0.34163300 0.00000000 1
In In5 1 0.17920200 0.67920200 0.50000000 1
In In6 1 0.82079800 0.32079800 0.50000000 1
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1
Cu Cu9 1 0.50000000 0.50000000 0.50000000 1
Cu Cu10 1 0.50000000 0.00000000 0.00000000 1
Cu Cu11 1 0.23671200 0.50000000 0.73671200 1
Cu Cu12 1 0.76328800 0.50000000 0.26328800 1
| null | Description: formula is Sm(InCu)6 e_above_hull is 0.0171591189010977 and spacegroup is 71. Generate the CIF file for this compound. |
# generated using pymatgen
data_Er3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48642900
_cell_length_b 6.96676000
_cell_length_c 9.46786200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Pt
_chemical_formula_sum 'Er12 Pt4'
_cell_volume 427.84694720
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.32065800 0.68110700 0.06087900 1
Er Er1 1 0.17934200 0.18110700 0.43912100 1
Er Er2 1 0.67934200 0.31889300 0.56087900 1
Er Er3 1 0.82065800 0.81889300 0.93912100 1
Er Er4 1 0.67934200 0.31889300 0.93912100 1
Er Er5 1 0.82065800 0.81889300 0.56087900 1
Er Er6 1 0.32065800 0.68110700 0.43912100 1
Er Er7 1 0.17934200 0.18110700 0.06087900 1
Er Er8 1 0.86733800 0.52698100 0.25000000 1
Er Er9 1 0.63266200 0.02698100 0.25000000 1
Er Er10 1 0.13266200 0.47301900 0.75000000 1
Er Er11 1 0.36733800 0.97301900 0.75000000 1
Pt Pt12 1 0.04907500 0.88963200 0.25000000 1
Pt Pt13 1 0.45092500 0.38963200 0.25000000 1
Pt Pt14 1 0.95092500 0.11036800 0.75000000 1
Pt Pt15 1 0.54907500 0.61036800 0.75000000 1
| null | Description: formula is Er3Pt e_above_hull is 0.0013375731250002 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_ScI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.87008958
_cell_length_b 11.87008958
_cell_length_c 3.81531300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999766
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScI3
_chemical_formula_sum 'Sc2 I6'
_cell_volume 465.55265440
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Sc Sc1 1 0.66666700 0.33333300 0.25000000 1
I I2 1 0.22544700 0.45089300 0.25000000 1
I I3 1 0.54910700 0.77455300 0.25000000 1
I I4 1 0.22544700 0.77455300 0.25000000 1
I I5 1 0.77455300 0.54910700 0.75000000 1
I I6 1 0.45089300 0.22544700 0.75000000 1
I I7 1 0.77455300 0.22544700 0.75000000 1
| null | Description: formula is ScI3 e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_YbMnCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89669760
_cell_length_b 3.89669760
_cell_length_c 6.52718100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999325
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMnCuP2
_chemical_formula_sum 'Yb1 Mn1 Cu1 P2'
_cell_volume 85.83209754
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.98996300 1
Mn Mn1 1 0.00000000 0.00000000 0.37773300 1
Cu Cu2 1 0.66666700 0.33333300 0.63342100 1
P P3 1 0.66666700 0.33333300 0.27452800 1
P P4 1 0.00000000 0.00000000 0.72435400 1
| null | Description: formula is YbMnCuP2 e_above_hull is 0.0 and spacegroup is 156. Generate the CIF file for this compound. |
# generated using pymatgen
data_YSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65769500
_cell_length_b 7.24537000
_cell_length_c 7.98939500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnPd
_chemical_formula_sum 'Y4 Sn4 Pd4'
_cell_volume 269.61590497
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.99232200 0.29373600 1
Y Y1 1 0.25000000 0.49232200 0.20626400 1
Y Y2 1 0.75000000 0.00767800 0.70626400 1
Y Y3 1 0.75000000 0.50767800 0.79373600 1
Sn Sn4 1 0.25000000 0.30495400 0.58788800 1
Sn Sn5 1 0.25000000 0.80495400 0.91211200 1
Sn Sn6 1 0.75000000 0.69504600 0.41211200 1
Sn Sn7 1 0.75000000 0.19504600 0.08788800 1
Pd Pd8 1 0.25000000 0.20382500 0.91645500 1
Pd Pd9 1 0.25000000 0.70382500 0.58354500 1
Pd Pd10 1 0.75000000 0.79617500 0.08354500 1
Pd Pd11 1 0.75000000 0.29617500 0.41645500 1
| null | Description: formula is YSnPd e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_KRb2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40618945
_cell_length_b 6.40618945
_cell_length_c 6.40618945
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2VF6
_chemical_formula_sum 'K1 Rb2 V1 F6'
_cell_volume 185.90211698
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
V V3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78140300 0.21859700 0.78140300 1
F F5 1 0.21859700 0.21859700 0.78140300 1
F F6 1 0.78140300 0.78140300 0.21859700 1
F F7 1 0.78140300 0.21859700 0.21859700 1
F F8 1 0.21859700 0.78140300 0.21859700 1
F F9 1 0.21859700 0.78140300 0.78140300 1
| null | Description: formula is KRb2VF6 e_above_hull is 0.0095205958749966 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_MnFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47027620
_cell_length_b 2.47027620
_cell_length_c 7.82654100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000533
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe3
_chemical_formula_sum 'Mn1 Fe3'
_cell_volume 41.36104483
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Fe Fe1 1 0.66666700 0.33333300 0.50000000 1
Fe Fe2 1 0.33333300 0.66666700 0.25052000 1
Fe Fe3 1 0.33333300 0.66666700 0.74948000 1
| null | Description: formula is MnFe3 e_above_hull is 0.0656395030172412 and spacegroup is 187. Generate the CIF file for this compound. |
# generated using pymatgen
data_CdHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56753712
_cell_length_b 3.56753712
_cell_length_c 6.48421949
_cell_angle_alpha 78.13579403
_cell_angle_beta 78.13579403
_cell_angle_gamma 59.85586381
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdHgO2
_chemical_formula_sum 'Cd1 Hg1 O2'
_cell_volume 69.32903928
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Hg Hg1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.37870600 0.37870600 0.81761400 1
O O3 1 0.62129400 0.62129400 0.18238600 1
| null | Description: formula is CdHgO2 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57891952
_cell_length_b 5.57891952
_cell_length_c 7.45347017
_cell_angle_alpha 71.03423249
_cell_angle_beta 71.03423249
_cell_angle_gamma 70.22405230
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 200.33381318
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33264400 0.33264400 0.17059400 1
V V1 1 0.00000000 0.00000000 0.00000000 1
V V2 1 0.31794800 0.31794800 0.66099400 1
V V3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.66735600 0.66735600 0.82940600 1
V V5 1 0.68205200 0.68205200 0.33900600 1
O O6 1 0.29530200 0.70469800 0.00000000 1
O O7 1 0.63678300 0.02871800 0.66480700 1
O O8 1 0.90561600 0.90561600 0.29508600 1
O O9 1 0.09438400 0.09438400 0.70491400 1
O O10 1 0.36321700 0.97128200 0.33519300 1
O O11 1 0.70469800 0.29530200 0.00000000 1
O O12 1 0.02871800 0.63678300 0.66480700 1
O O13 1 0.97128200 0.36321700 0.33519300 1
F F14 1 0.23051800 0.23051800 0.96526600 1
F F15 1 0.55863800 0.55863800 0.63562800 1
F F16 1 0.76948200 0.76948200 0.03473400 1
F F17 1 0.44136200 0.44136200 0.36437200 1
| null | Description: formula is V3(O2F)2 e_above_hull is 0.0550640666666684 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24957700
_cell_length_b 4.84373800
_cell_length_c 7.21838499
_cell_angle_alpha 71.26044247
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaOsN3
_chemical_formula_sum 'La4 Os4 N12'
_cell_volume 339.36841750
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33335100 0.24598100 0.47666800 1
La La1 1 0.66664900 0.75401900 0.52333200 1
La La2 1 0.16664900 0.24598100 0.97666800 1
La La3 1 0.83335100 0.75401900 0.02333200 1
Os Os4 1 0.07045300 0.69050200 0.34902400 1
Os Os5 1 0.57045300 0.30949800 0.15097600 1
Os Os6 1 0.42954700 0.69050200 0.84902400 1
Os Os7 1 0.92954700 0.30949800 0.65097600 1
N N8 1 0.91553500 0.30336900 0.90465500 1
N N9 1 0.08446500 0.69663100 0.09534500 1
N N10 1 0.34625600 0.01641000 0.83686800 1
N N11 1 0.88467400 0.61710400 0.40487000 1
N N12 1 0.38467400 0.38289600 0.09513000 1
N N13 1 0.11532600 0.38289600 0.59513000 1
N N14 1 0.65374400 0.98359000 0.16313200 1
N N15 1 0.58446500 0.30336900 0.40465500 1
N N16 1 0.61532600 0.61710400 0.90487000 1
N N17 1 0.15374400 0.01641000 0.33686800 1
N N18 1 0.41553500 0.69663100 0.59534500 1
N N19 1 0.84625600 0.98359000 0.66313200 1
| null | Description: formula is LaOsN3 e_above_hull is 0.0204669200000005 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_La5Cu4P4(ClO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07651700
_cell_length_b 4.07651700
_cell_length_c 20.67873226
_cell_angle_alpha 95.65670638
_cell_angle_beta 95.65670638
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Cu4P4(ClO2)2
_chemical_formula_sum 'La5 Cu4 P4 Cl2 O4'
_cell_volume 340.28393978
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63437800 0.63437800 0.26875600 1
La La1 1 0.36562200 0.36562200 0.73124400 1
La La2 1 0.19431800 0.19431800 0.38863600 1
La La3 1 0.80568200 0.80568200 0.61136400 1
La La4 1 0.00000000 0.00000000 0.00000000 1
Cu Cu5 1 0.06209800 0.56209800 0.12419600 1
Cu Cu6 1 0.56209800 0.06209800 0.12419600 1
Cu Cu7 1 0.93790200 0.43790200 0.87580400 1
Cu Cu8 1 0.43790200 0.93790200 0.87580400 1
P P9 1 0.52744100 0.52744100 0.05488200 1
P P10 1 0.47255900 0.47255900 0.94511800 1
P P11 1 0.09064100 0.09064100 0.18128100 1
P P12 1 0.90935900 0.90935900 0.81871900 1
Cl Cl13 1 0.72786100 0.72786100 0.45572300 1
Cl Cl14 1 0.27213900 0.27213900 0.54427700 1
O O15 1 0.66421500 0.16421500 0.32843100 1
O O16 1 0.16421500 0.66421500 0.32843100 1
O O17 1 0.33578500 0.83578500 0.67156900 1
O O18 1 0.83578500 0.33578500 0.67156900 1
| null | Description: formula is La5Cu4P4(ClO2)2 e_above_hull is 0.0017266115789471 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_RuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05548900
_cell_length_b 5.44646800
_cell_length_c 5.51845328
_cell_angle_alpha 62.90809723
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuF4
_chemical_formula_sum 'Ru2 F8'
_cell_volume 135.27599455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.50000000 0.00000000 0.00000000 1
Ru Ru1 1 0.00000000 0.00000000 0.50000000 1
F F2 1 0.83189700 0.11957800 0.12722600 1
F F3 1 0.85358100 0.65234900 0.61344200 1
F F4 1 0.35358100 0.34765100 0.88655800 1
F F5 1 0.33189700 0.88042200 0.37277400 1
F F6 1 0.66810300 0.11957800 0.62722600 1
F F7 1 0.64641900 0.65234900 0.11344200 1
F F8 1 0.14641900 0.34765100 0.38655800 1
F F9 1 0.16810300 0.88042200 0.87277400 1
| null | Description: formula is RuF4 e_above_hull is 0.0 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tm4CoSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41091600
_cell_length_b 4.40366800
_cell_length_c 16.60510200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4CoSn8
_chemical_formula_sum 'Tm4 Co1 Sn8'
_cell_volume 322.54098234
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.00000000 0.09849100 1
Tm Tm1 1 0.25000000 0.50000000 0.60332300 1
Tm Tm2 1 0.75000000 0.50000000 0.39673000 1
Tm Tm3 1 0.75000000 0.00000000 0.89930600 1
Co Co4 1 0.25000000 0.00000000 0.30838300 1
Sn Sn5 1 0.25000000 0.00000000 0.45533600 1
Sn Sn6 1 0.25000000 0.50000000 0.93607100 1
Sn Sn7 1 0.75000000 0.50000000 0.06238300 1
Sn Sn8 1 0.75000000 0.00000000 0.57412700 1
Sn Sn9 1 0.25000000 0.50000000 0.23672700 1
Sn Sn10 1 0.25000000 0.00000000 0.74837800 1
Sn Sn11 1 0.75000000 0.00000000 0.23890100 1
Sn Sn12 1 0.75000000 0.50000000 0.75284400 1
| null | Description: formula is Tm4CoSn8 e_above_hull is 0.0276335076602576 and spacegroup is 25. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba2LiTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89480700
_cell_length_b 5.89480700
_cell_length_c 5.89480700
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LiTeO6
_chemical_formula_sum 'Ba2 Li1 Te1 O6'
_cell_volume 144.84175313
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Te Te3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76573200 0.23426800 0.23426800 1
O O5 1 0.23426800 0.76573200 0.76573200 1
O O6 1 0.23426800 0.76573200 0.23426800 1
O O7 1 0.76573200 0.23426800 0.76573200 1
O O8 1 0.23426800 0.23426800 0.76573200 1
O O9 1 0.76573200 0.76573200 0.23426800 1
| null | Description: formula is Ba2LiTeO6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_U3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94153000
_cell_length_b 3.99803700
_cell_length_c 12.16175393
_cell_angle_alpha 99.46059789
_cell_angle_beta 99.32568017
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3(CuSi)4
_chemical_formula_sum 'U3 Cu4 Si4'
_cell_volume 186.47452186
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.85312700 0.35312700 0.70625500 1
U U1 1 0.14687300 0.64687300 0.29374500 1
U U2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.25011300 0.25011300 0.50022500 1
Cu Cu4 1 0.74988700 0.74988700 0.49977500 1
Cu Cu5 1 0.59643600 0.09643600 0.19287200 1
Cu Cu6 1 0.40356400 0.90356400 0.80712800 1
Si Si7 1 0.45072800 0.45072800 0.90145600 1
Si Si8 1 0.54927200 0.54927200 0.09854400 1
Si Si9 1 0.69301100 0.19301100 0.38602200 1
Si Si10 1 0.30698900 0.80698900 0.61397800 1
| null | Description: formula is U3(CuSi)4 e_above_hull is 0.0202208961818195 and spacegroup is 71. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pm2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10949986
_cell_length_b 5.10949986
_cell_length_c 5.10949986
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2AgIr
_chemical_formula_sum 'Pm2 Ag1 Ir1'
_cell_volume 94.32355857
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Pm2AgIr e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_YbMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43808200
_cell_length_b 7.55458600
_cell_length_c 8.83313200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMgAg
_chemical_formula_sum 'Yb4 Mg4 Ag4'
_cell_volume 296.15612033
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.53398400 0.17614100 1
Yb Yb1 1 0.75000000 0.46601600 0.82385900 1
Yb Yb2 1 0.75000000 0.96601600 0.67614100 1
Yb Yb3 1 0.25000000 0.03398400 0.32385900 1
Mg Mg4 1 0.25000000 0.63844900 0.56026900 1
Mg Mg5 1 0.75000000 0.36155100 0.43973100 1
Mg Mg6 1 0.75000000 0.86155100 0.06026900 1
Mg Mg7 1 0.25000000 0.13844900 0.93973100 1
Ag Ag8 1 0.25000000 0.76477700 0.87104800 1
Ag Ag9 1 0.75000000 0.23522300 0.12895200 1
Ag Ag10 1 0.75000000 0.73522300 0.37104800 1
Ag Ag11 1 0.25000000 0.26477700 0.62895200 1
| null | Description: formula is YbMgAg e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ta3N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52077695
_cell_length_b 5.52077695
_cell_length_c 10.35710600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.57940296
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3N5
_chemical_formula_sum 'Ta6 N10'
_cell_volume 208.84407610
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19695000 0.80305000 0.75000000 1
Ta Ta1 1 0.86637200 0.13362800 0.94057000 1
Ta Ta2 1 0.13362800 0.86637200 0.05943000 1
Ta Ta3 1 0.13362800 0.86637200 0.44057000 1
Ta Ta4 1 0.80305000 0.19695000 0.25000000 1
Ta Ta5 1 0.86637200 0.13362800 0.55943000 1
N N6 1 0.04670100 0.95329900 0.88074600 1
N N7 1 0.69172600 0.30827400 0.07406900 1
N N8 1 0.30827400 0.69172600 0.92593100 1
N N9 1 0.69172600 0.30827400 0.42593100 1
N N10 1 0.23743600 0.76256400 0.25000000 1
N N11 1 0.30827400 0.69172600 0.57406900 1
N N12 1 0.04670100 0.95329900 0.61925400 1
N N13 1 0.95329900 0.04670100 0.38074600 1
N N14 1 0.76256400 0.23743600 0.75000000 1
N N15 1 0.95329900 0.04670100 0.11925400 1
| null | Description: formula is Ta3N5 e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_CoRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76639800
_cell_length_b 3.76639800
_cell_length_c 3.76639800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoRh3
_chemical_formula_sum 'Co1 Rh3'
_cell_volume 53.42919510
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1
Rh Rh2 1 0.50000000 0.00000000 0.50000000 1
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is CoRh3 e_above_hull is 0.0654837937499994 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_Na3CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62044811
_cell_length_b 5.79273800
_cell_length_c 7.95569961
_cell_angle_alpha 90.00000000
_cell_angle_beta 88.91471037
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3CoF6
_chemical_formula_sum 'Na6 Co2 F12'
_cell_volume 258.97347830
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00706600 0.45253000 0.26165600 1
Na Na1 1 0.99293400 0.54747000 0.73834400 1
Na Na2 1 0.49293400 0.95253000 0.23834400 1
Na Na3 1 0.50706600 0.04747000 0.76165600 1
Na Na4 1 0.00000000 0.00000000 0.50000000 1
Na Na5 1 0.50000000 0.50000000 0.00000000 1
Co Co6 1 0.00000000 0.00000000 0.00000000 1
Co Co7 1 0.50000000 0.50000000 0.50000000 1
F F8 1 0.15853500 0.71404200 0.06746400 1
F F9 1 0.84146500 0.28595800 0.93253600 1
F F10 1 0.34146500 0.21404200 0.43253600 1
F F11 1 0.65853500 0.78595800 0.56746400 1
F F12 1 0.89870800 0.05943000 0.22505500 1
F F13 1 0.10129200 0.94057000 0.77494500 1
F F14 1 0.60129200 0.55943000 0.27494500 1
F F15 1 0.39870800 0.44057000 0.72505500 1
F F16 1 0.29694600 0.16738100 0.03995700 1
F F17 1 0.70305400 0.83261900 0.96004300 1
F F18 1 0.20305400 0.66738100 0.46004300 1
F F19 1 0.79694600 0.33261900 0.53995700 1
| null | Description: formula is Na3CoF6 e_above_hull is 0.0 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pr9Ga4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00219812
_cell_length_b 9.00219812
_cell_length_c 9.00219812
_cell_angle_alpha 94.86620714
_cell_angle_beta 94.86620714
_cell_angle_gamma 146.13383078
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr9Ga4
_chemical_formula_sum 'Pr9 Ga4'
_cell_volume 388.91140188
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Pr Pr1 1 0.59627800 0.87463500 0.47091300 1
Pr Pr2 1 0.40372200 0.12536500 0.52908700 1
Pr Pr3 1 0.12536500 0.59627800 0.72164200 1
Pr Pr4 1 0.87463500 0.40372200 0.27835800 1
Pr Pr5 1 0.88998000 0.81499600 0.70497600 1
Pr Pr6 1 0.11002000 0.18500400 0.29502400 1
Pr Pr7 1 0.18500400 0.88998000 0.07498400 1
Pr Pr8 1 0.81499600 0.11002000 0.92501600 1
Ga Ga9 1 0.73328100 0.61283800 0.34611800 1
Ga Ga10 1 0.26671900 0.38716200 0.65388200 1
Ga Ga11 1 0.38716200 0.73328100 0.12044300 1
Ga Ga12 1 0.61283800 0.26671900 0.87955700 1
| null | Description: formula is Pr9Ga4 e_above_hull is 0.0 and spacegroup is 87. Generate the CIF file for this compound. |
# generated using pymatgen
data_LuGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48203593
_cell_length_b 4.48203593
_cell_length_c 4.48203593
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGaCu2
_chemical_formula_sum 'Lu1 Ga1 Cu2'
_cell_volume 63.66650408
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is LuGaCu2 e_above_hull is 0.0323806541666673 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_YbEuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60448734
_cell_length_b 5.60448734
_cell_length_c 5.60448734
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbEuMg2
_chemical_formula_sum 'Yb1 Eu1 Mg2'
_cell_volume 124.47802198
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is YbEuMg2 e_above_hull is 0.0135594362499995 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_NdEuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47490012
_cell_length_b 5.47490012
_cell_length_c 5.47490012
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdEuHg2
_chemical_formula_sum 'Nd1 Eu1 Hg2'
_cell_volume 116.04157205
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is NdEuHg2 e_above_hull is 0.0110301399999999 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ho3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76949800
_cell_length_b 7.76949800
_cell_length_c 3.94206300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Pd2
_chemical_formula_sum 'Ho6 Pd4'
_cell_volume 237.96302394
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83564100 0.66435900 0.50000000 1
Ho Ho1 1 0.33564100 0.83564100 0.50000000 1
Ho Ho2 1 0.16435900 0.33564100 0.50000000 1
Ho Ho3 1 0.66435900 0.16435900 0.50000000 1
Ho Ho4 1 0.50000000 0.50000000 0.00000000 1
Ho Ho5 1 0.00000000 0.00000000 0.00000000 1
Pd Pd6 1 0.13332800 0.63332800 0.00000000 1
Pd Pd7 1 0.63332800 0.86667200 0.00000000 1
Pd Pd8 1 0.36667200 0.13332800 0.00000000 1
Pd Pd9 1 0.86667200 0.36667200 0.00000000 1
| null | Description: formula is Ho3Pd2 e_above_hull is 0.0066871400000003 and spacegroup is 127. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaZnAsF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29923300
_cell_length_b 4.29923300
_cell_length_c 9.62169400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnAsF
_chemical_formula_sum 'Ba2 Zn2 As2 F2'
_cell_volume 177.84166110
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.83548700 1
Ba Ba1 1 0.50000000 0.00000000 0.16451300 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.50000000 1
As As4 1 0.00000000 0.50000000 0.34338900 1
As As5 1 0.50000000 0.00000000 0.65661100 1
F F6 1 0.50000000 0.50000000 0.00000000 1
F F7 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is BaZnAsF e_above_hull is 0.0 and spacegroup is 129. Generate the CIF file for this compound. |
# generated using pymatgen
data_La2Cu(NF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12875676
_cell_length_b 7.12875676
_cell_length_c 7.12875676
_cell_angle_alpha 147.05683415
_cell_angle_beta 147.05683415
_cell_angle_gamma 47.27963735
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Cu(NF)2
_chemical_formula_sum 'La2 Cu1 N2 F2'
_cell_volume 106.72465366
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37718000 0.37718000 0.00000000 1
La La1 1 0.62282000 0.62282000 0.00000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.50000000 0.00000000 0.50000000 1
N N4 1 0.00000000 0.50000000 0.50000000 1
F F5 1 0.75000000 0.25000000 0.50000000 1
F F6 1 0.25000000 0.75000000 0.50000000 1
| null | Description: formula is La2Cu(NF)2 e_above_hull is 0.0499848998412701 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Er5CuPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10317715
_cell_length_b 9.10317715
_cell_length_c 6.64551300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000836
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5CuPb3
_chemical_formula_sum 'Er10 Cu2 Pb6'
_cell_volume 476.91951723
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25259500 0.00000000 0.25000000 1
Er Er1 1 0.74740500 0.00000000 0.75000000 1
Er Er2 1 0.00000000 0.25259500 0.25000000 1
Er Er3 1 0.00000000 0.74740500 0.75000000 1
Er Er4 1 0.74740500 0.74740500 0.25000000 1
Er Er5 1 0.25259500 0.25259500 0.75000000 1
Er Er6 1 0.33333300 0.66666700 0.00000000 1
Er Er7 1 0.66666700 0.33333300 0.00000000 1
Er Er8 1 0.66666700 0.33333300 0.50000000 1
Er Er9 1 0.33333300 0.66666700 0.50000000 1
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1
Pb Pb12 1 0.60657100 0.00000000 0.25000000 1
Pb Pb13 1 0.39342900 0.00000000 0.75000000 1
Pb Pb14 1 0.00000000 0.60657100 0.25000000 1
Pb Pb15 1 0.00000000 0.39342900 0.75000000 1
Pb Pb16 1 0.39342900 0.39342900 0.25000000 1
Pb Pb17 1 0.60657100 0.60657100 0.75000000 1
| null | Description: formula is Er5CuPb3 e_above_hull is 0.0 and spacegroup is 193. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22654890
_cell_length_b 3.22654890
_cell_length_c 4.88635200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997751
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd
_chemical_formula_sum 'Mg1 Cd1'
_cell_volume 44.05467311
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.50000000 1
Cd Cd1 1 0.66666700 0.33333300 0.00000000 1
| null | Description: formula is MgCd e_above_hull is 0.0416170299999998 and spacegroup is 187. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tl4O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55955900
_cell_length_b 7.94598300
_cell_length_c 11.34091271
_cell_angle_alpha 70.46765432
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl4O3
_chemical_formula_sum 'Tl8 O6'
_cell_volume 302.30928582
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56899900 0.60762700 1
Tl Tl1 1 0.75000000 0.43100100 0.39237300 1
Tl Tl2 1 0.75000000 0.91600300 0.37551900 1
Tl Tl3 1 0.25000000 0.08399700 0.62448100 1
Tl Tl4 1 0.75000000 0.69501400 0.83947800 1
Tl Tl5 1 0.25000000 0.30498600 0.16052200 1
Tl Tl6 1 0.75000000 0.23482400 0.86313600 1
Tl Tl7 1 0.25000000 0.76517600 0.13686400 1
O O8 1 0.75000000 0.76155000 0.60023900 1
O O9 1 0.25000000 0.23845000 0.39976100 1
O O10 1 0.75000000 0.52499900 0.18097200 1
O O11 1 0.25000000 0.47500100 0.81902800 1
O O12 1 0.75000000 0.36192700 0.60760500 1
O O13 1 0.25000000 0.63807300 0.39239500 1
| null | Description: formula is Tl4O3 e_above_hull is 0.0 and spacegroup is 11. Generate the CIF file for this compound. |
# generated using pymatgen
data_GdNi4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00552851
_cell_length_b 5.00552851
_cell_length_c 6.96987900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000678
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdNi4B
_chemical_formula_sum 'Gd2 Ni8 B2'
_cell_volume 151.23618720
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Gd Gd1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.66666700 0.33333300 0.00000000 1
Ni Ni3 1 0.33333300 0.66666700 0.00000000 1
Ni Ni4 1 0.50000000 0.50000000 0.70732700 1
Ni Ni5 1 0.50000000 0.00000000 0.70732700 1
Ni Ni6 1 0.00000000 0.50000000 0.70732700 1
Ni Ni7 1 0.50000000 0.50000000 0.29267300 1
Ni Ni8 1 0.50000000 0.00000000 0.29267300 1
Ni Ni9 1 0.00000000 0.50000000 0.29267300 1
B B10 1 0.66666700 0.33333300 0.50000000 1
B B11 1 0.33333300 0.66666700 0.50000000 1
| null | Description: formula is GdNi4B e_above_hull is 0.0 and spacegroup is 191. Generate the CIF file for this compound. |
# generated using pymatgen
data_HoLuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98409447
_cell_length_b 4.98409447
_cell_length_c 4.98409447
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoLuZn2
_chemical_formula_sum 'Ho1 Lu1 Zn2'
_cell_volume 87.54751018
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Zn Zn3 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is HoLuZn2 e_above_hull is 0.0005349099999998 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_CrNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02065489
_cell_length_b 6.29715600
_cell_length_c 5.02065482
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.18558184
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrNiO4
_chemical_formula_sum 'Cr2 Ni2 O8'
_cell_volume 145.91215581
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64326000 0.75000000 0.35674000 1
Cr Cr1 1 0.35674000 0.25000000 0.64326000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.00000000 0.50000000 0.00000000 1
O O4 1 0.27231700 0.75000000 0.21723300 1
O O5 1 0.72768300 0.25000000 0.78276700 1
O O6 1 0.21723300 0.25000000 0.27231700 1
O O7 1 0.78276700 0.75000000 0.72768300 1
O O8 1 0.75729800 0.96007800 0.24270200 1
O O9 1 0.24270200 0.46007800 0.75729800 1
O O10 1 0.24270200 0.03992200 0.75729800 1
O O11 1 0.75729800 0.53992200 0.24270200 1
| null | Description: formula is CrNiO4 e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_ThVB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08782701
_cell_length_b 6.08782701
_cell_length_c 3.66969200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.35385235
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThVB4
_chemical_formula_sum 'Th2 V2 B8'
_cell_volume 131.75915392
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.30179600 0.69820400 0.00000000 1
Th Th1 1 0.69820400 0.30179600 0.00000000 1
V V2 1 0.16237100 0.16237100 0.00000000 1
V V3 1 0.83762900 0.83762900 0.00000000 1
B B4 1 0.37562500 0.06742500 0.50000000 1
B B5 1 0.62437500 0.93257500 0.50000000 1
B B6 1 0.06742500 0.37562500 0.50000000 1
B B7 1 0.93257500 0.62437500 0.50000000 1
B B8 1 0.36729400 0.36729400 0.50000000 1
B B9 1 0.63270600 0.63270600 0.50000000 1
B B10 1 0.08917400 0.91082600 0.50000000 1
B B11 1 0.91082600 0.08917400 0.50000000 1
| null | Description: formula is ThVB4 e_above_hull is 0.0004024020833339 and spacegroup is 65. Generate the CIF file for this compound. |
# generated using pymatgen
data_CaMg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08540960
_cell_length_b 6.08540960
_cell_length_c 6.08540914
_cell_angle_alpha 47.19625989
_cell_angle_beta 47.19625989
_cell_angle_gamma 47.19626319
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg(CO3)2
_chemical_formula_sum 'Ca1 Mg1 C2 O6'
_cell_volume 110.93640357
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
C C2 1 0.24298300 0.24298300 0.24298300 1
C C3 1 0.75701700 0.75701700 0.75701700 1
O O4 1 0.27745500 0.49198500 0.96253400 1
O O5 1 0.96253400 0.27745500 0.49198500 1
O O6 1 0.49198500 0.96253400 0.27745500 1
O O7 1 0.72254500 0.50801500 0.03746600 1
O O8 1 0.03746600 0.72254500 0.50801500 1
O O9 1 0.50801500 0.03746600 0.72254500 1
| null | Description: formula is CaMg(CO3)2 e_above_hull is 0.0 and spacegroup is 148. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53884262
_cell_length_b 6.53884262
_cell_length_c 11.59241700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000628
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Bi
_chemical_formula_sum 'Rb6 Bi2'
_cell_volume 429.24611065
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.91832200 1
Rb Rb1 1 0.66666700 0.33333300 0.41832200 1
Rb Rb2 1 0.00000000 0.00000000 0.25000000 1
Rb Rb3 1 0.66666700 0.33333300 0.08167800 1
Rb Rb4 1 0.00000000 0.00000000 0.75000000 1
Rb Rb5 1 0.33333300 0.66666700 0.58167800 1
Bi Bi6 1 0.66666700 0.33333300 0.75000000 1
Bi Bi7 1 0.33333300 0.66666700 0.25000000 1
| null | Description: formula is Rb3Bi e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08437100
_cell_length_b 5.08437100
_cell_length_c 7.09779800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 183.48395858
_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
Si Si0 1 0.20550000 0.20550000 0.00000000 1
Si Si1 1 0.29450000 0.70550000 0.75000000 1
Si Si2 1 0.70550000 0.29450000 0.25000000 1
Si Si3 1 0.79450000 0.79450000 0.50000000 1
O O4 1 0.59420700 0.74100500 0.67440600 1
O O5 1 0.40579300 0.25899500 0.17440600 1
O O6 1 0.74100500 0.59420700 0.32559400 1
O O7 1 0.24100500 0.90579300 0.92440600 1
O O8 1 0.25899500 0.40579300 0.82559400 1
O O9 1 0.09420700 0.75899500 0.57559400 1
O O10 1 0.90579300 0.24100500 0.07559400 1
O O11 1 0.75899500 0.09420700 0.42440600 1
| null | Description: formula is SiO2 e_above_hull is 0.0029076033333339 and spacegroup is 96. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiYTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20876068
_cell_length_b 5.20876068
_cell_length_c 5.20876068
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYTl2
_chemical_formula_sum 'Li1 Y1 Tl2'
_cell_volume 99.92823451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Tl Tl3 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is LiYTl2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_GaFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27567389
_cell_length_b 4.27567389
_cell_length_c 4.27567389
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFeRh2
_chemical_formula_sum 'Ga1 Fe1 Rh2'
_cell_volume 55.27117822
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is GaFeRh2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_K3PbAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.28352437
_cell_length_b 11.28352437
_cell_length_c 11.28352437
_cell_angle_alpha 150.36473022
_cell_angle_beta 135.03451217
_cell_angle_gamma 54.77959546
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3PbAu5
_chemical_formula_sum 'K6 Pb2 Au10'
_cell_volume 498.98225221
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12448200 0.25000000 0.87448200 1
K K1 1 0.87551800 0.75000000 0.12551800 1
K K2 1 0.46222800 0.58569000 0.87653700 1
K K3 1 0.20915300 0.08569000 0.12346300 1
K K4 1 0.53777200 0.41431000 0.12346300 1
K K5 1 0.79084700 0.91431000 0.87653700 1
Pb Pb6 1 0.58242500 0.25000000 0.33242500 1
Pb Pb7 1 0.41757500 0.75000000 0.66757500 1
Au Au8 1 0.68145300 0.14393800 0.53751600 1
Au Au9 1 0.31854700 0.85606200 0.46248400 1
Au Au10 1 0.50000000 0.00000000 0.50000000 1
Au Au11 1 0.10642200 0.64393800 0.46248400 1
Au Au12 1 0.18479500 0.68479500 0.00000000 1
Au Au13 1 0.89357800 0.35606200 0.53751600 1
Au Au14 1 0.81520500 0.31520500 0.00000000 1
Au Au15 1 0.18479500 0.18479500 0.50000000 1
Au Au16 1 0.00000000 0.50000000 0.50000000 1
Au Au17 1 0.81520500 0.81520500 0.50000000 1
| null | Description: formula is K3PbAu5 e_above_hull is 0.0 and spacegroup is 74. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19746500
_cell_length_b 6.94098400
_cell_length_c 7.18721100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSiNi
_chemical_formula_sum 'Tb4 Si4 Ni4'
_cell_volume 209.39606772
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.25000000 0.48746800 0.19572400 1
Tb Tb1 1 0.75000000 0.51253200 0.80427600 1
Tb Tb2 1 0.75000000 0.01253200 0.69572400 1
Tb Tb3 1 0.25000000 0.98746800 0.30427600 1
Si Si4 1 0.25000000 0.80356800 0.90353700 1
Si Si5 1 0.75000000 0.19643200 0.09646300 1
Si Si6 1 0.75000000 0.69643200 0.40353700 1
Si Si7 1 0.25000000 0.30356800 0.59646300 1
Ni Ni8 1 0.25000000 0.65916900 0.57540900 1
Ni Ni9 1 0.75000000 0.34083100 0.42459100 1
Ni Ni10 1 0.75000000 0.84083100 0.07540900 1
Ni Ni11 1 0.25000000 0.15916900 0.92459100 1
| null | Description: formula is TbSiNi e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_CsRb2ScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11936917
_cell_length_b 8.11936917
_cell_length_c 8.11936917
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2ScCl6
_chemical_formula_sum 'Cs1 Rb2 Sc1 Cl6'
_cell_volume 378.48778431
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.78252600 0.21747400 0.21747400 1
Cl Cl5 1 0.21747400 0.21747400 0.78252600 1
Cl Cl6 1 0.21747400 0.78252600 0.78252600 1
Cl Cl7 1 0.21747400 0.78252600 0.21747400 1
Cl Cl8 1 0.78252600 0.21747400 0.78252600 1
Cl Cl9 1 0.78252600 0.78252600 0.21747400 1
| null | Description: formula is CsRb2ScCl6 e_above_hull is 0.0574669456666745 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_LuB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40381469
_cell_length_b 5.40381469
_cell_length_c 3.11880400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000847
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuB2Rh3
_chemical_formula_sum 'Lu1 B2 Rh3'
_cell_volume 78.87140415
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.50000000 1
B B1 1 0.66666700 0.33333300 0.50000000 1
B B2 1 0.33333300 0.66666700 0.50000000 1
Rh Rh3 1 0.00000000 0.50000000 0.00000000 1
Rh Rh4 1 0.50000000 0.50000000 0.00000000 1
Rh Rh5 1 0.50000000 0.00000000 0.00000000 1
| null | Description: formula is LuB2Rh3 e_above_hull is 0.024255737333334 and spacegroup is 191. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mg2VWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20531344
_cell_length_b 5.55136273
_cell_length_c 9.03442728
_cell_angle_alpha 74.62706146
_cell_angle_beta 90.95135868
_cell_angle_gamma 62.58621971
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2VWO6
_chemical_formula_sum 'Mg4 V2 W2 O12'
_cell_volume 220.50449104
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67572400 0.64273600 0.88534300 1
Mg Mg1 1 0.17577100 0.64269100 0.38534100 1
Mg Mg2 1 0.93484800 0.14111600 0.63318000 1
Mg Mg3 1 0.43495700 0.14117200 0.13316500 1
V V4 1 0.73883200 0.51773700 0.23884900 1
V V5 1 0.23880200 0.51777000 0.73881400 1
W W6 1 0.98694100 0.02367800 0.98772300 1
W W7 1 0.48686200 0.02369900 0.48770400 1
O O8 1 0.48834400 0.29641900 0.59329100 1
O O9 1 0.98854000 0.29641000 0.09321200 1
O O10 1 0.96047400 0.81066200 0.85595800 1
O O11 1 0.46067700 0.81074900 0.35584800 1
O O12 1 0.39743800 0.80964500 0.68023400 1
O O13 1 0.89748200 0.80944300 0.18016000 1
O O14 1 0.43047600 0.80640300 0.04448900 1
O O15 1 0.93036100 0.80632400 0.54453100 1
O O16 1 0.04440300 0.30775800 0.43183800 1
O O17 1 0.54438600 0.30774900 0.93183100 1
O O18 1 0.01259100 0.30850100 0.79330800 1
O O19 1 0.51256600 0.30852700 0.29327500 1
| null | Description: formula is Mg2VWO6 e_above_hull is 0.0216151421666648 and spacegroup is 1. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbSbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57451200
_cell_length_b 7.20177900
_cell_length_c 7.88180600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSbRh
_chemical_formula_sum 'Tb4 Sb4 Rh4'
_cell_volume 259.66313871
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.25000000 0.50807500 0.20227600 1
Tb Tb1 1 0.75000000 0.49192500 0.79772400 1
Tb Tb2 1 0.25000000 0.00807500 0.29772400 1
Tb Tb3 1 0.75000000 0.99192500 0.70227600 1
Sb Sb4 1 0.25000000 0.19546200 0.90843600 1
Sb Sb5 1 0.75000000 0.30453800 0.40843600 1
Sb Sb6 1 0.25000000 0.69546200 0.59156400 1
Sb Sb7 1 0.75000000 0.80453800 0.09156400 1
Rh Rh8 1 0.75000000 0.19441900 0.08192500 1
Rh Rh9 1 0.25000000 0.30558100 0.58192500 1
Rh Rh10 1 0.75000000 0.69441900 0.41807500 1
Rh Rh11 1 0.25000000 0.80558100 0.91807500 1
| null | Description: formula is TbSbRh e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_ErZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27636464
_cell_length_b 5.27636464
_cell_length_c 4.23252300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000800
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZn5
_chemical_formula_sum 'Er1 Zn5'
_cell_volume 102.04683171
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.50000000 0.00000000 0.50000000 1
Zn Zn2 1 0.00000000 0.50000000 0.50000000 1
Zn Zn3 1 0.66666700 0.33333300 0.00000000 1
Zn Zn4 1 0.50000000 0.50000000 0.50000000 1
Zn Zn5 1 0.33333300 0.66666700 0.00000000 1
| null | Description: formula is ErZn5 e_above_hull is 0.015621194999992 and spacegroup is 191. Generate the CIF file for this compound. |
# generated using pymatgen
data_GdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74545200
_cell_length_b 4.39100700
_cell_length_c 6.13235574
_cell_angle_alpha 70.71871731
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdHO2
_chemical_formula_sum 'Gd2 H2 O4'
_cell_volume 95.19755067
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.25000000 0.66447700 0.18814100 1
Gd Gd1 1 0.75000000 0.33552300 0.81185900 1
H H2 1 0.25000000 0.02219400 0.58730100 1
H H3 1 0.75000000 0.97780600 0.41269900 1
O O4 1 0.25000000 0.23466400 0.04919000 1
O O5 1 0.75000000 0.76533600 0.95081000 1
O O6 1 0.25000000 0.25125100 0.56523900 1
O O7 1 0.75000000 0.74874900 0.43476100 1
| null | Description: formula is GdHO2 e_above_hull is 0.0 and spacegroup is 11. Generate the CIF file for this compound. |
# generated using pymatgen
data_GaAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03771600
_cell_length_b 4.03771600
_cell_length_c 6.33691900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAgSe2
_chemical_formula_sum 'Ga1 Ag1 Se2'
_cell_volume 103.31174414
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.00000000 0.50000000 0.27195400 1
Se Se3 1 0.50000000 0.00000000 0.72804600 1
| null | Description: formula is GaAgSe2 e_above_hull is 0.0335176262500001 and spacegroup is 115. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mg(VS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98482147
_cell_length_b 6.98526893
_cell_length_c 6.98412435
_cell_angle_alpha 59.98707375
_cell_angle_beta 60.02653605
_cell_angle_gamma 60.00951869
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(VS2)4
_chemical_formula_sum 'Mg1 V4 S8'
_cell_volume 240.99676012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12477600 0.12512900 0.12506100 1
V V1 1 0.51483000 0.51462900 0.51467200 1
V V2 1 0.51476400 0.51472100 0.95582500 1
V V3 1 0.95589600 0.51464600 0.51474500 1
V V4 1 0.51476200 0.95580100 0.51476000 1
S S5 1 0.75059900 0.75047100 0.75059800 1
S S6 1 0.26490200 0.26468200 0.70565100 1
S S7 1 0.26479000 0.70571900 0.26462300 1
S S8 1 0.70563000 0.26480500 0.26481800 1
S S9 1 0.75045700 0.24831300 0.75077900 1
S S10 1 0.24856500 0.75048400 0.75029300 1
S S11 1 0.26474500 0.26485400 0.26473500 1
S S12 1 0.75029900 0.75074200 0.24842300 1
| null | Description: formula is Mg(VS2)4 e_above_hull is 0.0333307009615415 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_Te3MoWS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45138467
_cell_length_b 3.45138467
_cell_length_c 39.39430500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001291
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3MoWS
_chemical_formula_sum 'Te6 Mo2 W2 S2'
_cell_volume 406.39724075
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.32882100 1
Te Te1 1 0.33333300 0.66666700 0.04688700 1
Te Te2 1 0.33333300 0.66666700 0.42242500 1
Te Te3 1 0.33333300 0.66666700 0.14092500 1
Te Te4 1 0.33333300 0.66666700 0.51701300 1
Te Te5 1 0.00000000 0.00000000 0.23480900 1
Mo Mo6 1 0.00000000 0.00000000 0.09385500 1
Mo Mo7 1 0.33333300 0.66666700 0.28173800 1
W W8 1 0.00000000 0.00000000 0.46968300 1
W W9 1 0.33333300 0.66666700 0.65752200 1
S S10 1 0.00000000 0.00000000 0.69545700 1
S S11 1 0.00000000 0.00000000 0.61961500 1
| null | Description: formula is Te3MoWS e_above_hull is 0.0700213391666677 and spacegroup is 156. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiCe(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85577697
_cell_length_b 6.85577697
_cell_length_c 6.85577697
_cell_angle_alpha 134.42346877
_cell_angle_beta 134.42346877
_cell_angle_gamma 66.42733083
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCe(MoO4)2
_chemical_formula_sum 'Li1 Ce1 Mo2 O8'
_cell_volume 161.77836010
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.50000000 1
Ce Ce1 1 0.50000000 0.50000000 0.00000000 1
Mo Mo2 1 0.25000000 0.75000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.40543300 0.51651600 0.59631100 1
O O5 1 0.92020600 0.80912200 0.40368900 1
O O6 1 0.06911400 0.16519100 0.40152900 1
O O7 1 0.76366200 0.66758500 0.59847100 1
O O8 1 0.83480900 0.23633800 0.90392300 1
O O9 1 0.33241500 0.93088600 0.09607700 1
O O10 1 0.19087800 0.59456700 0.11108400 1
O O11 1 0.48348400 0.07979400 0.88891600 1
| null | Description: formula is LiCe(MoO4)2 e_above_hull is 0.075823840530754 and spacegroup is 82. Generate the CIF file for this compound. |
# generated using pymatgen
data_CsSnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83229000
_cell_length_b 10.76502600
_cell_length_c 18.14727700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSnI3
_chemical_formula_sum 'Cs4 Sn4 I12'
_cell_volume 944.01640422
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.58347700 0.17018200 1
Cs Cs1 1 0.75000000 0.41652300 0.82981800 1
Cs Cs2 1 0.25000000 0.08347700 0.32981800 1
Cs Cs3 1 0.75000000 0.91652300 0.67018200 1
Sn Sn4 1 0.25000000 0.84186000 0.93897800 1
Sn Sn5 1 0.75000000 0.15814000 0.06102200 1
Sn Sn6 1 0.25000000 0.34186000 0.56102200 1
Sn Sn7 1 0.75000000 0.65814000 0.43897800 1
I I8 1 0.75000000 0.52610000 0.61190700 1
I I9 1 0.25000000 0.47390000 0.38809300 1
I I10 1 0.75000000 0.02610000 0.88809300 1
I I11 1 0.25000000 0.97390000 0.11190700 1
I I12 1 0.75000000 0.79317400 0.29187400 1
I I13 1 0.25000000 0.20682600 0.70812600 1
I I14 1 0.75000000 0.29317400 0.20812600 1
I I15 1 0.25000000 0.70682600 0.79187400 1
I I16 1 0.75000000 0.66849600 0.99887400 1
I I17 1 0.25000000 0.33150400 0.00112600 1
I I18 1 0.75000000 0.16849600 0.50112600 1
I I19 1 0.25000000 0.83150400 0.49887400 1
| null | Description: formula is CsSnI3 e_above_hull is 0.0032493384999998 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_SrHoMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44771800
_cell_length_b 5.57790900
_cell_length_c 7.66150200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHoMn2O6
_chemical_formula_sum 'Sr2 Ho2 Mn4 O12'
_cell_volume 232.80910559
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50355800 0.27767000 0.50000000 1
Sr Sr1 1 0.00355800 0.72233000 0.00000000 1
Ho Ho2 1 0.98316400 0.81157800 0.50000000 1
Ho Ho3 1 0.48316400 0.18842200 0.00000000 1
Mn Mn4 1 0.99959600 0.25633400 0.75093100 1
Mn Mn5 1 0.49959600 0.74366600 0.25093100 1
Mn Mn6 1 0.99959600 0.25633400 0.24906900 1
Mn Mn7 1 0.49959600 0.74366600 0.74906900 1
O O8 1 0.22588600 0.97788100 0.78628300 1
O O9 1 0.30348000 0.44936500 0.20064400 1
O O10 1 0.80348000 0.55063500 0.29935600 1
O O11 1 0.72588600 0.02211900 0.71371700 1
O O12 1 0.80348000 0.55063500 0.70064400 1
O O13 1 0.72588600 0.02211900 0.28628300 1
O O14 1 0.22588600 0.97788100 0.21371700 1
O O15 1 0.30348000 0.44936500 0.79935600 1
O O16 1 0.05735800 0.21793200 0.50000000 1
O O17 1 0.39799600 0.73638900 0.50000000 1
O O18 1 0.89799600 0.26361100 0.00000000 1
O O19 1 0.55735800 0.78206800 0.00000000 1
| null | Description: formula is SrHoMn2O6 e_above_hull is 0.0332519975833349 and spacegroup is 31. Generate the CIF file for this compound. |
# generated using pymatgen
data_P2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36588200
_cell_length_b 3.36588200
_cell_length_c 6.28566600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2Rh3
_chemical_formula_sum 'P2 Rh3'
_cell_volume 71.21132612
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.50000000 0.00000000 0.25563200 1
P P1 1 0.00000000 0.50000000 0.74436800 1
Rh Rh2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.50000000 0.00000000 0.63174600 1
Rh Rh4 1 0.00000000 0.50000000 0.36825400 1
| null | Description: formula is P2Rh3 e_above_hull is 0.0557806810000007 and spacegroup is 115. Generate the CIF file for this compound. |
# generated using pymatgen
data_YbPaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92473993
_cell_length_b 4.92473993
_cell_length_c 4.92473993
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPaPt2
_chemical_formula_sum 'Yb1 Pa1 Pt2'
_cell_volume 84.45685490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is YbPaPt2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
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