output
stringlengths 692
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float64 | input
stringlengths 102
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# generated using pymatgen
data_RuRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.15878201
_cell_length_b 11.15878201
_cell_length_c 11.15878124
_cell_angle_alpha 14.01407843
_cell_angle_beta 14.01407843
_cell_angle_gamma 14.01407690
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuRh4
_chemical_formula_sum 'Ru1 Rh4'
_cell_volume 70.91636772
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.60106700 0.60106700 0.60106700 1
Rh Rh2 1 0.19980900 0.19980900 0.19980900 1
Rh Rh3 1 0.80019100 0.80019100 0.80019100 1
Rh Rh4 1 0.39893300 0.39893300 0.39893300 1
| null | Description: formula is RuRh4 e_above_hull is 0.0135466090000004 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_AlFe2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04734487
_cell_length_b 4.04734487
_cell_length_c 4.04734487
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFe2Ge
_chemical_formula_sum 'Al1 Fe2 Ge1'
_cell_volume 46.88086712
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is AlFe2Ge e_above_hull is 0.0129319641666665 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_HoAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27435610
_cell_length_b 4.27435610
_cell_length_c 15.51397100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000160
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAsPt
_chemical_formula_sum 'Ho4 As4 Pt4'
_cell_volume 245.46806671
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Ho Ho2 1 0.00000000 0.00000000 0.25000000 1
Ho Ho3 1 0.00000000 0.00000000 0.75000000 1
As As4 1 0.33333300 0.66666700 0.88390200 1
As As5 1 0.66666700 0.33333300 0.11609800 1
As As6 1 0.66666700 0.33333300 0.38390200 1
As As7 1 0.33333300 0.66666700 0.61609800 1
Pt Pt8 1 0.33333300 0.66666700 0.36471200 1
Pt Pt9 1 0.66666700 0.33333300 0.63528800 1
Pt Pt10 1 0.66666700 0.33333300 0.86471200 1
Pt Pt11 1 0.33333300 0.66666700 0.13528800 1
| null | Description: formula is HoAsPt e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97751731
_cell_length_b 4.97751731
_cell_length_c 4.04785000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.45383475
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlNi4
_chemical_formula_sum 'La1 Al1 Ni4'
_cell_volume 88.99402986
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.16737000 0.83263000 0.00000000 1
Ni Ni3 1 0.83263000 0.16737000 0.00000000 1
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1
| null | Description: formula is LaAlNi4 e_above_hull is 0.0 and spacegroup is 65. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.76580900
_cell_length_b 11.76580900
_cell_length_c 8.20352500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cl2
_chemical_formula_sum Cl16
_cell_volume 1135.64892445
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.34448300 0.60609800 0.63923200 1
Cl Cl1 1 0.84448300 0.89390200 0.36076800 1
Cl Cl2 1 0.10609800 0.84448300 0.63923200 1
Cl Cl3 1 0.89390200 0.15551700 0.63923200 1
Cl Cl4 1 0.84448300 0.10609800 0.86076800 1
Cl Cl5 1 0.34448300 0.39390200 0.13923200 1
Cl Cl6 1 0.15551700 0.89390200 0.86076800 1
Cl Cl7 1 0.65551700 0.60609800 0.13923200 1
Cl Cl8 1 0.89390200 0.84448300 0.13923200 1
Cl Cl9 1 0.65551700 0.39390200 0.63923200 1
Cl Cl10 1 0.39390200 0.65551700 0.86076800 1
Cl Cl11 1 0.39390200 0.34448300 0.36076800 1
Cl Cl12 1 0.60609800 0.65551700 0.36076800 1
Cl Cl13 1 0.60609800 0.34448300 0.86076800 1
Cl Cl14 1 0.15551700 0.10609800 0.36076800 1
Cl Cl15 1 0.10609800 0.15551700 0.13923200 1
| null | Description: formula is Cl2 e_above_hull is 0.0349784949999998 and spacegroup is 138. Generate the CIF file for this compound. |
# generated using pymatgen
data_ErAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65356498
_cell_length_b 6.65356498
_cell_length_c 15.23170800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998982
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAg(PSe3)2
_chemical_formula_sum 'Er2 Ag2 P4 Se12'
_cell_volume 583.96670515
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1
Er Er1 1 0.00000000 0.00000000 0.25000000 1
Ag Ag2 1 0.33333300 0.66666700 0.75000000 1
Ag Ag3 1 0.66666700 0.33333300 0.25000000 1
P P4 1 0.66666700 0.33333300 0.67532800 1
P P5 1 0.66666700 0.33333300 0.82467200 1
P P6 1 0.33333300 0.66666700 0.32467200 1
P P7 1 0.33333300 0.66666700 0.17532800 1
Se Se8 1 0.02213100 0.34378500 0.13156500 1
Se Se9 1 0.65621500 0.67834700 0.13156500 1
Se Se10 1 0.32165300 0.97786900 0.13156500 1
Se Se11 1 0.65621500 0.97786900 0.36843500 1
Se Se12 1 0.32165300 0.34378500 0.36843500 1
Se Se13 1 0.02213100 0.67834700 0.36843500 1
Se Se14 1 0.97786900 0.65621500 0.86843500 1
Se Se15 1 0.34378500 0.32165300 0.86843500 1
Se Se16 1 0.67834700 0.02213100 0.86843500 1
Se Se17 1 0.34378500 0.02213100 0.63156500 1
Se Se18 1 0.67834700 0.65621500 0.63156500 1
Se Se19 1 0.97786900 0.32165300 0.63156500 1
| null | Description: formula is ErAg(PSe3)2 e_above_hull is 0.0 and spacegroup is 163. Generate the CIF file for this compound. |
# generated using pymatgen
data_K2NaInAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13689991
_cell_length_b 9.13689991
_cell_length_c 9.13689991
_cell_angle_alpha 136.14349355
_cell_angle_beta 135.84269566
_cell_angle_gamma 63.99132720
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaInAs2
_chemical_formula_sum 'K4 Na2 In2 As4'
_cell_volume 363.22242919
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67592500 0.41529100 0.73936600 1
K K1 1 0.82407500 0.06344100 0.23936600 1
K K2 1 0.17592500 0.93655900 0.76063400 1
K K3 1 0.32407500 0.58470900 0.26063400 1
Na Na4 1 0.75000000 0.00000000 0.75000000 1
Na Na5 1 0.25000000 0.00000000 0.25000000 1
In In6 1 0.25000000 0.50000000 0.75000000 1
In In7 1 0.75000000 0.50000000 0.25000000 1
As As8 1 0.39824400 0.18073200 0.78248800 1
As As9 1 0.60175600 0.81926800 0.21751200 1
As As10 1 0.10175600 0.38424400 0.28248800 1
As As11 1 0.89824400 0.61575600 0.71751200 1
| null | Description: formula is K2NaInAs2 e_above_hull is 0.0 and spacegroup is 72. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaLi3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84307872
_cell_length_b 6.84307872
_cell_length_c 5.92263809
_cell_angle_alpha 75.01420117
_cell_angle_beta 75.01420117
_cell_angle_gamma 82.15137507
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLi3V4O12
_chemical_formula_sum 'Na1 Li3 V4 O12'
_cell_volume 258.07671380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71260800 0.28739200 0.00000000 1
Li Li1 1 0.91660200 0.08339800 0.50000000 1
Li Li2 1 0.08640300 0.91359700 0.00000000 1
Li Li3 1 0.27254000 0.72746000 0.50000000 1
V V4 1 0.80681000 0.61965300 0.50112800 1
V V5 1 0.38034700 0.19319000 0.49887200 1
V V6 1 0.19661000 0.38301500 0.99565500 1
V V7 1 0.61698500 0.80339000 0.00434500 1
O O8 1 0.90796600 0.38049800 0.54457100 1
O O9 1 0.61950200 0.09203400 0.45542900 1
O O10 1 0.08801200 0.61976800 0.95570300 1
O O11 1 0.38023200 0.91198800 0.04429700 1
O O12 1 0.63167500 0.65450700 0.30376200 1
O O13 1 0.34549300 0.36832500 0.69623800 1
O O14 1 0.36203000 0.34733900 0.20324300 1
O O15 1 0.65266100 0.63797000 0.79675700 1
O O16 1 0.99471100 0.78111400 0.40734400 1
O O17 1 0.21888600 0.00528900 0.59265600 1
O O18 1 0.02062500 0.21069700 0.09911600 1
O O19 1 0.78930300 0.97937500 0.90088400 1
| null | Description: formula is NaLi3V4O12 e_above_hull is 0.0218358097499962 and spacegroup is 5. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ce2Y(AlPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19942288
_cell_length_b 7.19942288
_cell_length_c 4.15664800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.60981178
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Y(AlPd)3
_chemical_formula_sum 'Ce2 Y1 Al3 Pd3'
_cell_volume 185.42472048
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57781200 0.00019500 0.50000000 1
Ce Ce1 1 0.00019500 0.57781200 0.50000000 1
Y Y2 1 0.41904800 0.41904800 0.50000000 1
Al Al3 1 0.76659200 0.76659200 0.00000000 1
Al Al4 1 0.23214200 0.00125000 0.00000000 1
Al Al5 1 0.00125000 0.23214200 0.00000000 1
Pd Pd6 1 0.66895400 0.33337300 0.00000000 1
Pd Pd7 1 0.33337300 0.66895400 0.00000000 1
Pd Pd8 1 0.00073400 0.00073400 0.50000000 1
| null | Description: formula is Ce2Y(AlPd)3 e_above_hull is 0.0039980394444443 and spacegroup is 38. Generate the CIF file for this compound. |
# generated using pymatgen
data_CoCu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34675900
_cell_length_b 3.94128900
_cell_length_c 9.63143100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCu2O3
_chemical_formula_sum 'Co2 Cu4 O6'
_cell_volume 127.04381855
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19421900 0.50000000 0.50000000 1
Co Co1 1 0.80578100 0.00000000 0.00000000 1
Cu Cu2 1 0.68659900 0.00000000 0.66433600 1
Cu Cu3 1 0.68659900 0.00000000 0.33566400 1
Cu Cu4 1 0.31340100 0.50000000 0.83566400 1
Cu Cu5 1 0.31340100 0.50000000 0.16433600 1
O O6 1 0.39031100 0.00000000 0.16024400 1
O O7 1 0.39031100 0.00000000 0.83975600 1
O O8 1 0.60968900 0.50000000 0.33975600 1
O O9 1 0.60968900 0.50000000 0.66024400 1
O O10 1 0.98989000 0.50000000 0.00000000 1
O O11 1 0.01011000 0.00000000 0.50000000 1
| null | Description: formula is CoCu2O3 e_above_hull is 0.0713218570833325 and spacegroup is 59. Generate the CIF file for this compound. |
# generated using pymatgen
data_SrAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13774538
_cell_length_b 6.13774538
_cell_length_c 3.67159854
_cell_angle_alpha 89.98187146
_cell_angle_beta 89.98187146
_cell_angle_gamma 108.52619295
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAuO2
_chemical_formula_sum 'Sr2 Au2 O4'
_cell_volume 131.14839021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.00000000 1
Sr Sr1 1 0.50000000 0.00000000 0.00000000 1
Au Au2 1 0.00000000 0.00000000 0.50000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.29285600 0.70714400 0.50000000 1
O O5 1 0.70714400 0.29285600 0.50000000 1
O O6 1 0.75191900 0.75191900 0.22327900 1
O O7 1 0.24808100 0.24808100 0.77672100 1
| null | Description: formula is SrAuO2 e_above_hull is 0.031812408749996 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ca2BiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23964000
_cell_length_b 5.76887000
_cell_length_c 5.97263305
_cell_angle_alpha 89.57275988
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2BiSbO6
_chemical_formula_sum 'Ca4 Bi2 Sb2 O12'
_cell_volume 283.89173461
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.48824600 0.44338400 1
Ca Ca1 1 0.75000000 0.51175400 0.55661600 1
Ca Ca2 1 0.25000000 0.00375600 0.94865200 1
Ca Ca3 1 0.75000000 0.99624400 0.05134800 1
Bi Bi4 1 0.50000000 0.50000000 0.00000000 1
Bi Bi5 1 0.00000000 0.50000000 0.00000000 1
Sb Sb6 1 0.50000000 0.00000000 0.50000000 1
Sb Sb7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.56142300 0.71249700 0.33281900 1
O O9 1 0.94123300 0.83947900 0.78691400 1
O O10 1 0.06142300 0.28750300 0.66718100 1
O O11 1 0.44123300 0.16052100 0.21308600 1
O O12 1 0.55876700 0.83947900 0.78691400 1
O O13 1 0.05876700 0.16052100 0.21308600 1
O O14 1 0.75000000 0.11807000 0.44477600 1
O O15 1 0.93857700 0.71249700 0.33281900 1
O O16 1 0.25000000 0.63526000 0.07439900 1
O O17 1 0.43857700 0.28750300 0.66718100 1
O O18 1 0.25000000 0.88193000 0.55522400 1
O O19 1 0.75000000 0.36474000 0.92560100 1
| null | Description: formula is Ca2BiSbO6 e_above_hull is 0.0667529233749988 and spacegroup is 11. Generate the CIF file for this compound. |
# generated using pymatgen
data_SF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18723583
_cell_length_b 5.18723583
_cell_length_c 5.18723583
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural SF6
_chemical_formula_sum 'S1 F6'
_cell_volume 107.44496952
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S S0 1 0.00000000 0.00000000 0.00000000 1
F F1 1 0.73337000 0.00000000 0.73337000 1
F F2 1 0.26663000 0.00000000 0.26663000 1
F F3 1 0.00000000 0.26663000 0.26663000 1
F F4 1 0.00000000 0.73337000 0.73337000 1
F F5 1 0.26663000 0.26663000 0.00000000 1
F F6 1 0.73337000 0.73337000 0.00000000 1
| null | Description: formula is SF6 e_above_hull is 0.0 and spacegroup is 229. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tl(CoSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33830389
_cell_length_b 7.33830389
_cell_length_c 7.33830389
_cell_angle_alpha 149.46589556
_cell_angle_beta 149.46589556
_cell_angle_gamma 43.72597946
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(CoSe)2
_chemical_formula_sum 'Tl1 Co2 Se2'
_cell_volume 101.71694147
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
Se Se3 1 0.65290800 0.65290800 0.00000000 1
Se Se4 1 0.34709200 0.34709200 0.00000000 1
| null | Description: formula is Tl(CoSe)2 e_above_hull is 0.0464635525249983 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_NdSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64940600
_cell_length_b 7.48278500
_cell_length_c 8.12886500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSnPt
_chemical_formula_sum 'Nd4 Sn4 Pt4'
_cell_volume 282.80732229
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.75000000 0.48812200 0.80463100 1
Nd Nd1 1 0.25000000 0.01187800 0.30463100 1
Nd Nd2 1 0.75000000 0.98812200 0.69536900 1
Nd Nd3 1 0.25000000 0.51187800 0.19536900 1
Sn Sn4 1 0.25000000 0.67711200 0.58397700 1
Sn Sn5 1 0.25000000 0.17711200 0.91602300 1
Sn Sn6 1 0.75000000 0.32288800 0.41602300 1
Sn Sn7 1 0.75000000 0.82288800 0.08397700 1
Pt Pt8 1 0.25000000 0.78929600 0.90895600 1
Pt Pt9 1 0.25000000 0.28929600 0.59104400 1
Pt Pt10 1 0.75000000 0.71070400 0.40895600 1
Pt Pt11 1 0.75000000 0.21070400 0.09104400 1
| null | Description: formula is NdSnPt e_above_hull is 0.0106709455555558 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Hf(AlFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48248296
_cell_length_b 6.48248296
_cell_length_c 6.48248296
_cell_angle_alpha 135.09165044
_cell_angle_beta 99.10092126
_cell_angle_gamma 97.67704175
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(AlFe)6
_chemical_formula_sum 'Hf1 Al6 Fe6'
_cell_volume 177.71636434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.34373100 0.34373100 0.00000000 1
Al Al2 1 0.65626900 0.65626900 0.00000000 1
Al Al3 1 0.66501100 0.00000000 0.66501100 1
Al Al4 1 0.33498900 0.00000000 0.33498900 1
Al Al5 1 0.81600600 0.31600600 0.50000000 1
Al Al6 1 0.18399400 0.68399400 0.50000000 1
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1
Fe Fe8 1 0.50000000 0.50000000 0.50000000 1
Fe Fe9 1 0.00000000 0.00000000 0.50000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Fe Fe11 1 0.23875000 0.50000000 0.73875000 1
Fe Fe12 1 0.76125000 0.50000000 0.26125000 1
| null | Description: formula is Hf(AlFe)6 e_above_hull is 0.0 and spacegroup is 71. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba2CuSeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05272900
_cell_length_b 4.05272900
_cell_length_c 7.56178200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuSeO2
_chemical_formula_sum 'Ba2 Cu1 Se1 O2'
_cell_volume 124.19933801
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.74875400 1
Ba Ba1 1 0.50000000 0.50000000 0.25124600 1
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1
Se Se3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
O O5 1 0.50000000 0.00000000 0.50000000 1
| null | Description: formula is Ba2CuSeO2 e_above_hull is 0.0471622677777814 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgMn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47431510
_cell_length_b 6.88161282
_cell_length_c 6.88169865
_cell_angle_alpha 85.43523048
_cell_angle_beta 74.31265868
_cell_angle_gamma 74.31425770
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn(SiO3)2
_chemical_formula_sum 'Mg2 Mn2 Si4 O12'
_cell_volume 240.29064882
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74998400 0.24166900 0.75835200 1
Mg Mg1 1 0.25000700 0.75835400 0.24164500 1
Mn Mn2 1 0.74999400 0.89530600 0.10470800 1
Mn Mn3 1 0.24997900 0.10462300 0.89534300 1
Si Si4 1 0.20954900 0.21198500 0.38419900 1
Si Si5 1 0.29045600 0.61579700 0.78800900 1
Si Si6 1 0.70954700 0.38421300 0.21198800 1
Si Si7 1 0.79045900 0.78802200 0.61578900 1
O O8 1 0.42693600 0.34648300 0.35280600 1
O O9 1 0.07307500 0.64722100 0.65350600 1
O O10 1 0.57308700 0.65351200 0.64719700 1
O O11 1 0.92694700 0.35280500 0.34647100 1
O O12 1 0.12839000 0.14343500 0.61830600 1
O O13 1 0.37157300 0.38168600 0.85656500 1
O O14 1 0.87160500 0.85656200 0.38169100 1
O O15 1 0.62840700 0.61830800 0.14344500 1
O O16 1 0.83244500 0.21665800 0.03037900 1
O O17 1 0.66753700 0.96962900 0.78334300 1
O O18 1 0.33246400 0.03038600 0.21664800 1
O O19 1 0.16755700 0.78335000 0.96961100 1
| null | Description: formula is MgMn(SiO3)2 e_above_hull is 0.0261664849999991 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_Bi4Te2Br2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57048800
_cell_length_b 5.57048800
_cell_length_c 9.81697700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi4Te2Br2O9
_chemical_formula_sum 'Bi4 Te2 Br2 O9'
_cell_volume 304.62410029
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.54661100 1
Bi Bi1 1 0.50000000 0.00000000 0.54661100 1
Bi Bi2 1 0.00000000 0.00000000 0.79778800 1
Bi Bi3 1 0.50000000 0.50000000 0.80978500 1
Te Te4 1 0.50000000 0.50000000 0.25211100 1
Te Te5 1 0.00000000 0.00000000 0.30078700 1
Br Br6 1 0.50000000 0.00000000 0.98435800 1
Br Br7 1 0.00000000 0.50000000 0.98435800 1
O O8 1 0.74383700 0.74383700 0.68222800 1
O O9 1 0.25616300 0.25616300 0.68222800 1
O O10 1 0.74383700 0.25616300 0.68222800 1
O O11 1 0.25616300 0.74383700 0.68222800 1
O O12 1 0.73062200 0.73062200 0.34253800 1
O O13 1 0.26937800 0.26937800 0.34253800 1
O O14 1 0.73062200 0.26937800 0.34253800 1
O O15 1 0.26937800 0.73062200 0.34253800 1
O O16 1 0.00000000 0.00000000 0.49181600 1
| null | Description: formula is Bi4Te2Br2O9 e_above_hull is 0.0455690043382306 and spacegroup is 99. Generate the CIF file for this compound. |
# generated using pymatgen
data_TaPbF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43392900
_cell_length_b 4.99580800
_cell_length_c 6.89135022
_cell_angle_alpha 85.97904932
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPbF7
_chemical_formula_sum 'Ta2 Pb2 F14'
_cell_volume 255.30429765
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.53365400 0.78234200 1
Ta Ta1 1 0.25000000 0.46634600 0.21765800 1
Pb Pb2 1 0.25000000 0.01445300 0.68361900 1
Pb Pb3 1 0.75000000 0.98554700 0.31638100 1
F F4 1 0.25000000 0.64532700 0.94936200 1
F F5 1 0.46947700 0.67338200 0.21130700 1
F F6 1 0.96947700 0.32661800 0.78869300 1
F F7 1 0.57856900 0.80094800 0.64119800 1
F F8 1 0.75000000 0.40482800 0.51208900 1
F F9 1 0.25000000 0.59517200 0.48791100 1
F F10 1 0.75000000 0.35467300 0.05063800 1
F F11 1 0.92143100 0.80094800 0.64119800 1
F F12 1 0.42143100 0.19905200 0.35880200 1
F F13 1 0.25000000 0.17100600 0.04921300 1
F F14 1 0.07856900 0.19905200 0.35880200 1
F F15 1 0.53052300 0.32661800 0.78869300 1
F F16 1 0.75000000 0.82899400 0.95078700 1
F F17 1 0.03052300 0.67338200 0.21130700 1
| null | Description: formula is TaPbF7 e_above_hull is 0.0 and spacegroup is 11. Generate the CIF file for this compound. |
# generated using pymatgen
data_Na3TbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73977000
_cell_length_b 7.38234000
_cell_length_c 13.16935394
_cell_angle_alpha 56.66832378
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3TbBr6
_chemical_formula_sum 'Na6 Tb2 Br12'
_cell_volume 628.68767718
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1
Na Na1 1 0.00000000 0.50000000 0.50000000 1
Na Na2 1 0.06630000 0.72821000 0.75831400 1
Na Na3 1 0.93370000 0.27179000 0.24168600 1
Na Na4 1 0.56630000 0.27179000 0.74168600 1
Na Na5 1 0.43370000 0.72821000 0.25831400 1
Tb Tb6 1 0.50000000 0.00000000 0.50000000 1
Tb Tb7 1 0.00000000 0.00000000 0.00000000 1
Br Br8 1 0.80759900 0.75595500 0.57864000 1
Br Br9 1 0.19240100 0.24404500 0.42136000 1
Br Br10 1 0.30759900 0.24404500 0.92136000 1
Br Br11 1 0.69240100 0.75595500 0.07864000 1
Br Br12 1 0.42857800 0.89908700 0.73757200 1
Br Br13 1 0.57142200 0.10091300 0.26242800 1
Br Br14 1 0.92857800 0.10091300 0.76242800 1
Br Br15 1 0.07142200 0.89908700 0.23757200 1
Br Br16 1 0.32181900 0.61814400 0.56563400 1
Br Br17 1 0.67818100 0.38185600 0.43436600 1
Br Br18 1 0.82181900 0.38185600 0.93436600 1
Br Br19 1 0.17818100 0.61814400 0.06563400 1
| null | Description: formula is Na3TbBr6 e_above_hull is 0.0 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97969335
_cell_length_b 6.97969335
_cell_length_c 6.97969342
_cell_angle_alpha 29.64885799
_cell_angle_beta 29.64885799
_cell_angle_gamma 29.64885676
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVS2
_chemical_formula_sum 'Na1 V1 S2'
_cell_volume 73.66568539
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16621200 0.16621200 0.16621200 1
V V1 1 0.99775700 0.99775700 0.99775700 1
S S2 1 0.59772500 0.59772500 0.59772500 1
S S3 1 0.39830600 0.39830600 0.39830600 1
| null | Description: formula is NaVS2 e_above_hull is 0.032890118928571 and spacegroup is 160. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ru2SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74848100
_cell_length_b 5.74666300
_cell_length_c 5.74974968
_cell_angle_alpha 89.20557135
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru2SeS3
_chemical_formula_sum 'Ru4 Se2 S6'
_cell_volume 189.92232588
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50313500 0.99235800 0.24814800 1
Ru Ru1 1 0.00313500 0.00764200 0.75185200 1
Ru Ru2 1 0.99506800 0.50009800 0.24034400 1
Ru Ru3 1 0.49506800 0.49990200 0.75965600 1
Se Se4 1 0.38365800 0.38272200 0.36688400 1
Se Se5 1 0.88365800 0.61727800 0.63311600 1
S S6 1 0.61721300 0.61727000 0.13064400 1
S S7 1 0.11721300 0.38273000 0.86935600 1
S S8 1 0.88660700 0.11331100 0.36103600 1
S S9 1 0.38660700 0.88668900 0.63896400 1
S S10 1 0.11431800 0.88611700 0.13545100 1
S S11 1 0.61431800 0.11388300 0.86454900 1
| null | Description: formula is Ru2SeS3 e_above_hull is 0.0244269258333327 and spacegroup is 4. Generate the CIF file for this compound. |
# generated using pymatgen
data_PaTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70213151
_cell_length_b 6.70213151
_cell_length_c 5.66066000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999511
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaTe3
_chemical_formula_sum 'Pa2 Te6'
_cell_volume 220.20319373
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.66666700 0.33333300 0.25000000 1
Pa Pa1 1 0.33333300 0.66666700 0.75000000 1
Te Te2 1 0.82444200 0.17555800 0.75000000 1
Te Te3 1 0.35111700 0.17555800 0.75000000 1
Te Te4 1 0.82444200 0.64888300 0.75000000 1
Te Te5 1 0.17555800 0.82444200 0.25000000 1
Te Te6 1 0.64888300 0.82444200 0.25000000 1
Te Te7 1 0.17555800 0.35111700 0.25000000 1
| null | Description: formula is PaTe3 e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_PrCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23897608
_cell_length_b 4.23897608
_cell_length_c 4.15710900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000132
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCuGe
_chemical_formula_sum 'Pr1 Cu1 Ge1'
_cell_volume 64.69101580
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Cu Cu1 1 0.66666700 0.33333300 0.50000000 1
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1
| null | Description: formula is PrCuGe e_above_hull is 0.0 and spacegroup is 187. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr2MnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74008525
_cell_length_b 5.74008525
_cell_length_c 5.74008525
_cell_angle_alpha 121.64546057
_cell_angle_beta 121.64546057
_cell_angle_gamma 87.17284948
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnSbO6
_chemical_formula_sum 'Sr2 Mn1 Sb1 O6'
_cell_volume 130.23496497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.50000000 1
Sr Sr1 1 0.25000000 0.75000000 0.50000000 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.73729700 0.73729700 0.00000000 1
O O5 1 0.24648100 0.24648100 0.49296100 1
O O6 1 0.24648100 0.75351900 0.00000000 1
O O7 1 0.75351900 0.75351900 0.50703900 1
O O8 1 0.26270300 0.26270300 0.00000000 1
O O9 1 0.75351900 0.24648100 0.00000000 1
| null | Description: formula is Sr2MnSbO6 e_above_hull is 0.0199641990000003 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr3(AlSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57473288
_cell_length_b 10.57473288
_cell_length_c 10.57473288
_cell_angle_alpha 155.38474341
_cell_angle_beta 152.74732976
_cell_angle_gamma 37.04895311
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(AlSn)2
_chemical_formula_sum 'Sr3 Al2 Sn2'
_cell_volume 225.22886024
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18234600 0.18234600 0.00000000 1
Sr Sr1 1 0.81765400 0.81765400 0.00000000 1
Sr Sr2 1 0.00000000 0.50000000 0.50000000 1
Al Al3 1 0.43663600 0.93663600 0.50000000 1
Al Al4 1 0.56336400 0.06336400 0.50000000 1
Sn Sn5 1 0.35838500 0.35838500 0.00000000 1
Sn Sn6 1 0.64161500 0.64161500 0.00000000 1
| null | Description: formula is Sr3(AlSn)2 e_above_hull is 0.0045288555357143 and spacegroup is 71. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cu2H3ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17330000
_cell_length_b 5.74176400
_cell_length_c 5.80105846
_cell_angle_alpha 89.40057715
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2H3ClO3
_chemical_formula_sum 'Cu4 H6 Cl2 O6'
_cell_volume 205.61092908
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.25000000 0.52707300 0.00754500 1
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.75000000 0.47292700 0.99245500 1
H H4 1 0.95962200 0.80208400 0.80992600 1
H H5 1 0.25000000 0.17383700 0.53404900 1
H H6 1 0.75000000 0.82616300 0.46595100 1
H H7 1 0.54037800 0.80208400 0.80992600 1
H H8 1 0.04037800 0.19791600 0.19007400 1
H H9 1 0.45962200 0.19791600 0.19007400 1
Cl Cl10 1 0.75000000 0.10882800 0.72054100 1
Cl Cl11 1 0.25000000 0.89117200 0.27945900 1
O O12 1 0.49322900 0.36704600 0.18462300 1
O O13 1 0.75000000 0.66947400 0.39668100 1
O O14 1 0.25000000 0.33052600 0.60331900 1
O O15 1 0.50677100 0.63295400 0.81537700 1
O O16 1 0.99322900 0.63295400 0.81537700 1
O O17 1 0.00677100 0.36704600 0.18462300 1
| null | Description: formula is Cu2H3ClO3 e_above_hull is 0.0410608815277795 and spacegroup is 11. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr2ScOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72410718
_cell_length_b 5.72410718
_cell_length_c 5.72410718
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ScOsO6
_chemical_formula_sum 'Sr2 Sc1 Os1 O6'
_cell_volume 132.61977056
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75654100 0.24345900 0.24345900 1
O O5 1 0.24345900 0.75654100 0.75654100 1
O O6 1 0.24345900 0.75654100 0.24345900 1
O O7 1 0.75654100 0.24345900 0.75654100 1
O O8 1 0.24345900 0.24345900 0.75654100 1
O O9 1 0.75654100 0.75654100 0.24345900 1
| null | Description: formula is Sr2ScOsO6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sm2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41378205
_cell_length_b 5.41378205
_cell_length_c 5.41378205
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2CdIn
_chemical_formula_sum 'Sm2 Cd1 In1'
_cell_volume 112.19856587
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Sm Sm1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Sm2CdIn e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Al3GaN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43157100
_cell_length_b 4.43157100
_cell_length_c 4.43157100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3GaN4
_chemical_formula_sum 'Al3 Ga1 N4'
_cell_volume 87.03083196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.00000000 1
Al Al1 1 0.50000000 0.00000000 0.50000000 1
Al Al2 1 0.00000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.74405100 0.74405100 0.25594900 1
N N5 1 0.74405100 0.25594900 0.74405100 1
N N6 1 0.25594900 0.74405100 0.74405100 1
N N7 1 0.25594900 0.25594900 0.25594900 1
| null | Description: formula is Al3GaN4 e_above_hull is 0.0187866262499998 and spacegroup is 215. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2PtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74930900
_cell_length_b 4.73384400
_cell_length_c 10.46205334
_cell_angle_alpha 63.16877099
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PtF6
_chemical_formula_sum 'Li4 Pt2 F12'
_cell_volume 209.88994228
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48236900 0.66529200 0.83683500 1
Li Li1 1 0.98236900 0.33470800 0.66316500 1
Li Li2 1 0.51763100 0.33470800 0.16316500 1
Li Li3 1 0.01763100 0.66529200 0.33683500 1
Pt Pt4 1 0.50000000 0.00000000 0.50000000 1
Pt Pt5 1 0.00000000 0.00000000 0.00000000 1
F F6 1 0.79462100 0.29710400 0.49804300 1
F F7 1 0.29462100 0.70289600 0.00195700 1
F F8 1 0.20537900 0.70289600 0.50195700 1
F F9 1 0.70537900 0.29710400 0.99804300 1
F F10 1 0.68774500 0.64416600 0.66138700 1
F F11 1 0.18774500 0.35583400 0.83861300 1
F F12 1 0.31225500 0.35583400 0.33861300 1
F F13 1 0.81225500 0.64416600 0.16138700 1
F F14 1 0.30531600 0.03325200 0.65980100 1
F F15 1 0.80531600 0.96674800 0.84019900 1
F F16 1 0.69468400 0.96674800 0.34019900 1
F F17 1 0.19468400 0.03325200 0.15980100 1
| null | Description: formula is Li2PtF6 e_above_hull is 0.0010120994444431 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li5SbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31822342
_cell_length_b 5.31822342
_cell_length_c 5.87935709
_cell_angle_alpha 72.59971515
_cell_angle_beta 72.59971515
_cell_angle_gamma 44.97075560
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5SbO5
_chemical_formula_sum 'Li5 Sb1 O5'
_cell_volume 111.19838723
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71134400 0.71134400 0.65830000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.31140600 0.31140600 0.86075700 1
Li Li3 1 0.68859400 0.68859400 0.13924300 1
Li Li4 1 0.28865600 0.28865600 0.34170000 1
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.85609900 0.85609900 0.82624300 1
O O7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.15685400 0.15685400 0.68292500 1
O O9 1 0.84314600 0.84314600 0.31707500 1
O O10 1 0.14390100 0.14390100 0.17375700 1
| null | Description: formula is Li5SbO5 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_KFeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64715640
_cell_length_b 6.64715640
_cell_length_c 5.37102030
_cell_angle_alpha 78.46385042
_cell_angle_beta 78.46385042
_cell_angle_gamma 116.23401461
_symmetry_Int_Tables_number 1
_chemical_formula_structural KFeS2
_chemical_formula_sum 'K2 Fe2 S4'
_cell_volume 197.02372265
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64188200 0.35811800 0.75000000 1
K K1 1 0.35811800 0.64188200 0.25000000 1
Fe Fe2 1 0.99792000 0.00208000 0.25000000 1
Fe Fe3 1 0.00208000 0.99792000 0.75000000 1
S S4 1 0.29667100 0.08443400 0.40275800 1
S S5 1 0.91556600 0.70332900 0.09724200 1
S S6 1 0.08443400 0.29667100 0.90275800 1
S S7 1 0.70332900 0.91556600 0.59724200 1
| null | Description: formula is KFeS2 e_above_hull is 0.0040891905357165 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nd2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46980471
_cell_length_b 5.46980471
_cell_length_c 5.46980471
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MgCd
_chemical_formula_sum 'Nd2 Mg1 Cd1'
_cell_volume 115.71787879
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Nd Nd1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Nd2MgCd e_above_hull is 0.01325031 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_YbTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58313800
_cell_length_b 5.05917600
_cell_length_c 5.52807324
_cell_angle_alpha 84.34325453
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTaO4
_chemical_formula_sum 'Yb2 Ta2 O8'
_cell_volume 155.38599549
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77378400 0.00000000 0.75000000 1
Yb Yb1 1 0.22621600 0.00000000 0.25000000 1
Ta Ta2 1 0.71171500 0.50000000 0.25000000 1
Ta Ta3 1 0.28828500 0.50000000 0.75000000 1
O O4 1 0.56136900 0.28058700 0.01587000 1
O O5 1 0.56136900 0.71941300 0.48413000 1
O O6 1 0.43863100 0.71941300 0.98413000 1
O O7 1 0.43863100 0.28058700 0.51587000 1
O O8 1 0.08158000 0.74942900 0.59765500 1
O O9 1 0.08158000 0.25057100 0.90234500 1
O O10 1 0.91842000 0.25057100 0.40234500 1
O O11 1 0.91842000 0.74942900 0.09765500 1
| null | Description: formula is YbTaO4 e_above_hull is 0.0 and spacegroup is 13. Generate the CIF file for this compound. |
# generated using pymatgen
data_Er2MgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95701794
_cell_length_b 4.95701794
_cell_length_c 4.95701794
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2MgOs
_chemical_formula_sum 'Er2 Mg1 Os1'
_cell_volume 86.12841880
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Er2MgOs e_above_hull is 0.05267568239094 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Co2AsClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71263200
_cell_length_b 4.99458800
_cell_length_c 6.95958971
_cell_angle_alpha 88.50540921
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2AsClO4
_chemical_formula_sum 'Co4 As2 Cl2 O8'
_cell_volume 233.25360786
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.25000000 0.34968400 0.73091900 1
Co Co2 1 0.50000000 0.00000000 0.00000000 1
Co Co3 1 0.75000000 0.65031600 0.26908100 1
As As4 1 0.75000000 0.51007900 0.76008100 1
As As5 1 0.25000000 0.48992100 0.23991900 1
Cl Cl6 1 0.25000000 0.83432600 0.76745500 1
Cl Cl7 1 0.75000000 0.16567400 0.23254500 1
O O8 1 0.04387100 0.69446600 0.20137700 1
O O9 1 0.25000000 0.32354500 0.45324400 1
O O10 1 0.45612900 0.69446600 0.20137700 1
O O11 1 0.95612900 0.30553400 0.79862300 1
O O12 1 0.75000000 0.67645500 0.54675600 1
O O13 1 0.25000000 0.24008600 0.06445900 1
O O14 1 0.54387100 0.30553400 0.79862300 1
O O15 1 0.75000000 0.75991400 0.93554100 1
| null | Description: formula is Co2AsClO4 e_above_hull is 0.0 and spacegroup is 11. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44637868
_cell_length_b 6.44637868
_cell_length_c 4.84685200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.11544761
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PtAu
_chemical_formula_sum 'Ba2 Pt1 Au1'
_cell_volume 131.83344154
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13725200 0.86274800 0.50000000 1
Ba Ba1 1 0.86332900 0.13667100 0.00000000 1
Pt Pt2 1 0.42386200 0.57613800 0.50000000 1
Au Au3 1 0.57555800 0.42444200 0.00000000 1
| null | Description: formula is Ba2PtAu e_above_hull is 0.0062564250000001 and spacegroup is 38. Generate the CIF file for this compound. |
# generated using pymatgen
data_Dy(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21513612
_cell_length_b 4.21513612
_cell_length_c 6.55666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000195
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(AlSi)2
_chemical_formula_sum 'Dy1 Al2 Si2'
_cell_volume 100.88732988
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.66666700 0.33333300 0.35477900 1
Al Al2 1 0.33333300 0.66666700 0.64522100 1
Si Si3 1 0.66666700 0.33333300 0.74069600 1
Si Si4 1 0.33333300 0.66666700 0.25930400 1
| null | Description: formula is Dy(AlSi)2 e_above_hull is 0.0239475480000006 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_Dy3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70432638
_cell_length_b 5.70432638
_cell_length_c 8.00740058
_cell_angle_alpha 73.56770493
_cell_angle_beta 73.56770493
_cell_angle_gamma 42.99322886
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3(CoGe2)2
_chemical_formula_sum 'Dy3 Co2 Ge4'
_cell_volume 169.26513590
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37655700 0.37655700 0.69326400 1
Dy Dy1 1 0.62344300 0.62344300 0.30673600 1
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.30909600 0.30909600 0.37157100 1
Co Co4 1 0.69090400 0.69090400 0.62842900 1
Ge Ge5 1 0.09829000 0.09829000 0.59979100 1
Ge Ge6 1 0.90171000 0.90171000 0.40020900 1
Ge Ge7 1 0.71002200 0.71002200 0.92045100 1
Ge Ge8 1 0.28997800 0.28997800 0.07954900 1
| null | Description: formula is Dy3(CoGe2)2 e_above_hull is 0.0072754244444483 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_RbAlNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15251844
_cell_length_b 7.15251844
_cell_length_c 7.15251844
_cell_angle_alpha 120.30071011
_cell_angle_beta 119.52020841
_cell_angle_gamma 90.15648464
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAlNiF6
_chemical_formula_sum 'Rb2 Al2 Ni2 F12'
_cell_volume 259.07319782
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62119300 0.87119300 0.75000000 1
Rb Rb1 1 0.37880700 0.12880700 0.25000000 1
Al Al2 1 0.00000000 0.50000000 0.00000000 1
Al Al3 1 0.00000000 0.00000000 0.50000000 1
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
F F6 1 0.04875600 0.79875600 0.25000000 1
F F7 1 0.66387500 0.41387500 0.25000000 1
F F8 1 0.05773600 0.83796800 0.64056600 1
F F9 1 0.69740300 0.41717000 0.85943400 1
F F10 1 0.69740300 0.83796800 0.28023200 1
F F11 1 0.05773600 0.41717000 0.21976800 1
F F12 1 0.95124400 0.20124400 0.75000000 1
F F13 1 0.33612500 0.58612500 0.75000000 1
F F14 1 0.94226400 0.16203200 0.35943400 1
F F15 1 0.30259700 0.58283000 0.14056600 1
F F16 1 0.30259700 0.16203200 0.71976800 1
F F17 1 0.94226400 0.58283000 0.78023200 1
| null | Description: formula is RbAlNiF6 e_above_hull is 0.0 and spacegroup is 74. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaCd2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05825866
_cell_length_b 5.05825866
_cell_length_c 5.05825866
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCd2Cu
_chemical_formula_sum 'La1 Cd2 Cu1'
_cell_volume 91.51411909
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is LaCd2Cu e_above_hull is 0.0769669400000028 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_Er2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66906800
_cell_length_b 3.66906800
_cell_length_c 7.37895600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2InAg
_chemical_formula_sum 'Er2 In1 Ag1'
_cell_volume 99.33594833
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76550300 1
Er Er1 1 0.00000000 0.00000000 0.23449700 1
In In2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is Er2InAg e_above_hull is 0.0119127099999998 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_PrOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47059525
_cell_length_b 5.47059525
_cell_length_c 5.47059525
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrOs2
_chemical_formula_sum 'Pr2 Os4'
_cell_volume 115.76805980
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1
Os Os2 1 0.12500000 0.62500000 0.12500000 1
Os Os3 1 0.12500000 0.12500000 0.62500000 1
Os Os4 1 0.62500000 0.12500000 0.12500000 1
Os Os5 1 0.12500000 0.12500000 0.12500000 1
| null | Description: formula is PrOs2 e_above_hull is 0.0223354175000043 and spacegroup is 227. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ti5CuS10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89328200
_cell_length_b 6.81035673
_cell_length_c 8.33334770
_cell_angle_alpha 107.92552878
_cell_angle_beta 110.63875203
_cell_angle_gamma 89.94005710
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5CuS10
_chemical_formula_sum 'Ti5 Cu1 S10'
_cell_volume 295.62693287
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30552100 0.60118000 0.10080000 1
Ti Ti1 1 0.69447900 0.39882000 0.89920000 1
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1
Ti Ti3 1 0.09787600 0.19768000 0.70496400 1
Ti Ti4 1 0.90212400 0.80232000 0.29503600 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
S S6 1 0.38305000 0.34606800 0.60101200 1
S S7 1 0.18732000 0.94556900 0.20267900 1
S S8 1 0.98401400 0.54786000 0.80369500 1
S S9 1 0.78370900 0.14714700 0.40112900 1
S S10 1 0.58481500 0.74621500 0.00166900 1
S S11 1 0.21629100 0.85285300 0.59887100 1
S S12 1 0.01598600 0.45214000 0.19630500 1
S S13 1 0.81268000 0.05443100 0.79732100 1
S S14 1 0.61695000 0.65393200 0.39898800 1
S S15 1 0.41518500 0.25378500 0.99833100 1
| null | Description: formula is Ti5CuS10 e_above_hull is 0.0094705178125007 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_MnPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29690857
_cell_length_b 6.22656601
_cell_length_c 5.44837395
_cell_angle_alpha 77.04571076
_cell_angle_beta 56.26324962
_cell_angle_gamma 46.69103962
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnPO4
_chemical_formula_sum 'Mn2 P2 O8'
_cell_volume 144.68101914
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28850400 0.21149600 0.28850400 1
Mn Mn1 1 0.03850400 0.96149600 0.03850400 1
P P2 1 0.63551300 0.86448700 0.63551300 1
P P3 1 0.38551300 0.61448700 0.38551300 1
O O4 1 0.25386400 0.92841000 0.30378100 1
O O5 1 0.59614200 0.02861700 0.85922500 1
O O6 1 0.32159000 0.99613600 0.73605600 1
O O7 1 0.30378100 0.51394400 0.25386400 1
O O8 1 0.22138300 0.65385800 0.73398400 1
O O9 1 0.85922500 0.51601600 0.59614200 1
O O10 1 0.73605600 0.94621900 0.32159000 1
O O11 1 0.73398400 0.39077500 0.22138300 1
| null | Description: formula is MnPO4 e_above_hull is 0.0525217475000001 and spacegroup is 43. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2HfO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26663162
_cell_length_b 5.26663162
_cell_length_c 5.41137379
_cell_angle_alpha 78.47069047
_cell_angle_beta 78.47069047
_cell_angle_gamma 117.83917274
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HfO3
_chemical_formula_sum 'Li4 Hf2 O6'
_cell_volume 122.37440588
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92419200 0.07580800 0.25000000 1
Li Li1 1 0.24182500 0.75817500 0.25000000 1
Li Li2 1 0.07580800 0.92419200 0.75000000 1
Li Li3 1 0.75817500 0.24182500 0.75000000 1
Hf Hf4 1 0.59077800 0.40922200 0.25000000 1
Hf Hf5 1 0.40922200 0.59077800 0.75000000 1
O O6 1 0.19710800 0.34812800 0.51535200 1
O O7 1 0.34812800 0.19710800 0.01535200 1
O O8 1 0.50000000 0.00000000 0.50000000 1
O O9 1 0.80289200 0.65187200 0.48464800 1
O O10 1 0.00000000 0.50000000 0.00000000 1
O O11 1 0.65187200 0.80289200 0.98464800 1
| null | Description: formula is Li2HfO3 e_above_hull is 0.0 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_Zr5N5O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52583513
_cell_length_b 5.52583513
_cell_length_c 9.25826218
_cell_angle_alpha 75.04193980
_cell_angle_beta 75.04193980
_cell_angle_gamma 32.74625665
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5N5O2
_chemical_formula_sum 'Zr5 N5 O2'
_cell_volume 147.28032574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.12100400 0.12100400 0.07110300 1
Zr Zr1 1 0.70652400 0.70652400 0.69028000 1
Zr Zr2 1 0.30117000 0.30117000 0.30734800 1
Zr Zr3 1 0.89594600 0.89594600 0.91805400 1
Zr Zr4 1 0.00420600 0.00420600 0.49537700 1
N N5 1 0.51303200 0.51303200 0.98824700 1
N N6 1 0.66043700 0.66043700 0.44212000 1
N N7 1 0.74490000 0.74490000 0.14301500 1
N N8 1 0.27189500 0.27189500 0.84799500 1
N N9 1 0.34733600 0.34733600 0.55101400 1
O O10 1 0.05134700 0.05134700 0.70717900 1
O O11 1 0.96012300 0.96012300 0.28181500 1
| null | Description: formula is Zr5N5O2 e_above_hull is 0.0513304027083343 and spacegroup is 8. Generate the CIF file for this compound. |
# generated using pymatgen
data_SrBe3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62219227
_cell_length_b 4.62219227
_cell_length_c 8.98741200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000380
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBe3O4
_chemical_formula_sum 'Sr2 Be6 O8'
_cell_volume 166.28814136
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.75000000 1
Sr Sr1 1 0.33333300 0.66666700 0.25000000 1
Be Be2 1 0.00000000 0.00000000 0.00000000 1
Be Be3 1 0.00000000 0.00000000 0.50000000 1
Be Be4 1 0.33333300 0.66666700 0.57125300 1
Be Be5 1 0.33333300 0.66666700 0.92874700 1
Be Be6 1 0.66666700 0.33333300 0.42874700 1
Be Be7 1 0.66666700 0.33333300 0.07125300 1
O O8 1 0.66611700 0.00000000 0.50000000 1
O O9 1 0.33388300 0.33388300 0.00000000 1
O O10 1 0.66666700 0.33333300 0.25000000 1
O O11 1 0.33333300 0.66666700 0.75000000 1
O O12 1 0.66611700 0.00000000 0.00000000 1
O O13 1 0.33388300 0.33388300 0.50000000 1
O O14 1 0.00000000 0.66611700 0.50000000 1
O O15 1 0.00000000 0.66611700 0.00000000 1
| null | Description: formula is SrBe3O4 e_above_hull is 0.0 and spacegroup is 190. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba2LuCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81890300
_cell_length_b 3.89846900
_cell_length_c 11.80187100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LuCu3O7
_chemical_formula_sum 'Ba2 Lu1 Cu3 O7'
_cell_volume 175.70477974
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.18213700 1
Ba Ba1 1 0.50000000 0.50000000 0.81786300 1
Lu Lu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.35819500 1
Cu Cu4 1 0.00000000 0.00000000 0.64180500 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.00000000 0.50000000 0.00000000 1
O O7 1 0.00000000 0.50000000 0.38362300 1
O O8 1 0.00000000 0.50000000 0.61637700 1
O O9 1 0.50000000 0.00000000 0.38419400 1
O O10 1 0.50000000 0.00000000 0.61580600 1
O O11 1 0.00000000 0.00000000 0.15998000 1
O O12 1 0.00000000 0.00000000 0.84002000 1
| null | Description: formula is Ba2LuCu3O7 e_above_hull is 0.0403003135096193 and spacegroup is 47. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2FeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37266900
_cell_length_b 5.63266500
_cell_length_c 5.86708683
_cell_angle_alpha 61.54574892
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FeF4
_chemical_formula_sum 'Li4 Fe2 F8'
_cell_volume 156.10367602
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65290200 0.34715400 0.17752700 1
Li Li1 1 0.70294700 0.12760300 0.81946000 1
Li Li2 1 0.20294700 0.87239700 0.18054000 1
Li Li3 1 0.15290200 0.65284600 0.82247300 1
Fe Fe4 1 0.17216200 0.25495500 0.49688500 1
Fe Fe5 1 0.67216200 0.74504500 0.50311500 1
F F6 1 0.99980100 0.98935100 0.37886800 1
F F7 1 0.53447100 0.01517800 0.14491200 1
F F8 1 0.32219800 0.50669000 0.14719300 1
F F9 1 0.82439900 0.45902000 0.40305100 1
F F10 1 0.32439900 0.54098000 0.59694900 1
F F11 1 0.82219800 0.49331000 0.85280700 1
F F12 1 0.03447100 0.98482200 0.85508800 1
F F13 1 0.49980100 0.01064900 0.62113200 1
| null | Description: formula is Li2FeF4 e_above_hull is 0.028641942857142 and spacegroup is 4. Generate the CIF file for this compound. |
# generated using pymatgen
data_Fe(CoO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93989310
_cell_length_b 5.93989310
_cell_length_c 5.93989310
_cell_angle_alpha 60.86450801
_cell_angle_beta 88.64537120
_cell_angle_gamma 119.30660125
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(CoO2)2
_chemical_formula_sum 'Fe2 Co4 O8'
_cell_volume 149.88971250
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.50000000 0.00000000 0.50000000 1
Co Co3 1 0.12161200 0.25000000 0.12838800 1
Co Co4 1 0.87838800 0.75000000 0.87161200 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.74129300 0.48105200 0.27765500 1
O O7 1 0.74129300 0.01894800 0.73975800 1
O O8 1 0.74672600 0.48146400 0.73473700 1
O O9 1 0.28379900 0.01853600 0.73473700 1
O O10 1 0.71620100 0.98146400 0.26526300 1
O O11 1 0.25327400 0.51853600 0.26526300 1
O O12 1 0.25870700 0.98105200 0.26024200 1
O O13 1 0.25870700 0.51894800 0.72234500 1
| null | Description: formula is Fe(CoO2)2 e_above_hull is 0.0169753248214314 and spacegroup is 74. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiYbPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32193454
_cell_length_b 5.32193454
_cell_length_c 5.32193454
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYbPb2
_chemical_formula_sum 'Li1 Yb1 Pb2'
_cell_volume 106.58438573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 0.25000000 0.25000000 0.25000000 1
Pb Pb3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is LiYbPb2 e_above_hull is 0.0122601000000002 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_USnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41804000
_cell_length_b 7.01680400
_cell_length_c 9.85251100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USnRh2
_chemical_formula_sum 'U4 Sn4 Rh8'
_cell_volume 305.43297164
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.25000000 0.30853700 0.09868000 1
U U1 1 0.75000000 0.69146300 0.90132000 1
U U2 1 0.75000000 0.80853700 0.40132000 1
U U3 1 0.25000000 0.19146300 0.59868000 1
Sn Sn4 1 0.25000000 0.78805800 0.14012000 1
Sn Sn5 1 0.75000000 0.21194200 0.85988000 1
Sn Sn6 1 0.75000000 0.28805800 0.35988000 1
Sn Sn7 1 0.25000000 0.71194200 0.64012000 1
Rh Rh8 1 0.25000000 0.52697800 0.39051400 1
Rh Rh9 1 0.75000000 0.47302200 0.60948600 1
Rh Rh10 1 0.75000000 0.02697800 0.10948600 1
Rh Rh11 1 0.25000000 0.97302200 0.89051400 1
Rh Rh12 1 0.25000000 0.07607700 0.32132100 1
Rh Rh13 1 0.75000000 0.92392300 0.67867900 1
Rh Rh14 1 0.75000000 0.57607700 0.17867900 1
Rh Rh15 1 0.25000000 0.42392300 0.82132100 1
| null | Description: formula is USnRh2 e_above_hull is 0.0014779765000003 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_HgBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66579404
_cell_length_b 6.66579404
_cell_length_c 6.66579404
_cell_angle_alpha 136.31053051
_cell_angle_beta 136.31053051
_cell_angle_gamma 63.50061387
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgBr
_chemical_formula_sum 'Hg2 Br2'
_cell_volume 139.48106979
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.88405500 0.88405500 0.00000000 1
Hg Hg1 1 0.11594500 0.11594500 0.00000000 1
Br Br2 1 0.65680400 0.65680400 0.00000000 1
Br Br3 1 0.34319600 0.34319600 0.00000000 1
| null | Description: formula is HgBr e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_AcLa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63804165
_cell_length_b 7.63804165
_cell_length_c 6.25778400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999695
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcLa3
_chemical_formula_sum 'Ac2 La6'
_cell_volume 316.16606771
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.33333300 0.66666700 0.75000000 1
Ac Ac1 1 0.66666700 0.33333300 0.25000000 1
La La2 1 0.16348900 0.32697800 0.25000000 1
La La3 1 0.67302200 0.83651100 0.25000000 1
La La4 1 0.16348900 0.83651100 0.25000000 1
La La5 1 0.83651100 0.67302200 0.75000000 1
La La6 1 0.32697800 0.16348900 0.75000000 1
La La7 1 0.83651100 0.16348900 0.75000000 1
| null | Description: formula is AcLa3 e_above_hull is 0.0532160843749993 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Dy6CoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35091429
_cell_length_b 8.35091429
_cell_length_c 3.89122400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000227
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy6CoTe2
_chemical_formula_sum 'Dy6 Co1 Te2'
_cell_volume 235.00922262
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.40182600 0.50000000 1
Dy Dy1 1 0.59817400 0.59817400 0.50000000 1
Dy Dy2 1 0.40182600 0.00000000 0.50000000 1
Dy Dy3 1 0.00000000 0.76394000 0.00000000 1
Dy Dy4 1 0.23606000 0.23606000 0.00000000 1
Dy Dy5 1 0.76394000 0.00000000 0.00000000 1
Co Co6 1 0.00000000 0.00000000 0.50000000 1
Te Te7 1 0.33333300 0.66666700 0.00000000 1
Te Te8 1 0.66666700 0.33333300 0.00000000 1
| null | Description: formula is Dy6CoTe2 e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nb6PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18900200
_cell_length_b 5.18900200
_cell_length_c 5.18900200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6PdRh
_chemical_formula_sum 'Nb6 Pd1 Rh1'
_cell_volume 139.71772782
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.50000000 0.75198200 1
Nb Nb1 1 0.50000000 0.24801800 0.00000000 1
Nb Nb2 1 0.75198200 0.00000000 0.50000000 1
Nb Nb3 1 0.00000000 0.50000000 0.24801800 1
Nb Nb4 1 0.50000000 0.75198200 0.00000000 1
Nb Nb5 1 0.24801800 0.00000000 0.50000000 1
Pd Pd6 1 0.50000000 0.50000000 0.50000000 1
Rh Rh7 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Nb6PdRh e_above_hull is 0.017379459999999 and spacegroup is 200. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tl2MoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11543452
_cell_length_b 7.11543452
_cell_length_c 7.11543452
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2MoCl6
_chemical_formula_sum 'Tl2 Mo1 Cl6'
_cell_volume 254.73538782
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Tl Tl1 1 0.75000000 0.75000000 0.75000000 1
Mo Mo2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.23800300 0.76199700 0.23800300 1
Cl Cl4 1 0.23800300 0.76199700 0.76199700 1
Cl Cl5 1 0.76199700 0.23800300 0.23800300 1
Cl Cl6 1 0.76199700 0.76199700 0.23800300 1
Cl Cl7 1 0.23800300 0.23800300 0.76199700 1
Cl Cl8 1 0.76199700 0.23800300 0.76199700 1
| null | Description: formula is Tl2MoCl6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb3Sb2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28966327
_cell_length_b 8.28966327
_cell_length_c 8.28966308
_cell_angle_alpha 47.35309048
_cell_angle_beta 47.35309048
_cell_angle_gamma 47.35308810
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Sb2Au3
_chemical_formula_sum 'Rb3 Sb2 Au3'
_cell_volume 281.94274241
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.91821900 0.91821900 0.91821900 1
Rb Rb2 1 0.08178100 0.08178100 0.08178100 1
Sb Sb3 1 0.24773500 0.24773500 0.24773500 1
Sb Sb4 1 0.75226500 0.75226500 0.75226500 1
Au Au5 1 0.00000000 0.50000000 0.50000000 1
Au Au6 1 0.50000000 0.00000000 0.50000000 1
Au Au7 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is Rb3Sb2Au3 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ho2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77485168
_cell_length_b 4.77485168
_cell_length_c 4.77485168
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2NiRu
_chemical_formula_sum 'Ho2 Ni1 Ru1'
_cell_volume 76.97765176
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Ho2NiRu e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_YbAlHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02314798
_cell_length_b 5.02314798
_cell_length_c 5.02314798
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAlHg2
_chemical_formula_sum 'Yb1 Al1 Hg2'
_cell_volume 89.62164680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 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 YbAlHg2 e_above_hull is 0.0234664591666671 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_KCr4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19296529
_cell_length_b 7.19296529
_cell_length_c 7.19296529
_cell_angle_alpha 92.50468430
_cell_angle_beta 92.50468430
_cell_angle_gamma 155.86686320
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCr4O8
_chemical_formula_sum 'K1 Cr4 O8'
_cell_volume 148.79679447
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Cr Cr1 1 0.83539300 0.34811900 0.18351200 1
Cr Cr2 1 0.16460700 0.65188100 0.81648800 1
Cr Cr3 1 0.34811900 0.16460700 0.51272600 1
Cr Cr4 1 0.65188100 0.83539300 0.48727400 1
O O5 1 0.79773600 0.15463900 0.95237400 1
O O6 1 0.20226400 0.84536100 0.04762600 1
O O7 1 0.15463900 0.20226400 0.35690300 1
O O8 1 0.84536100 0.79773600 0.64309700 1
O O9 1 0.83729800 0.53970800 0.37700600 1
O O10 1 0.16270200 0.46029200 0.62299400 1
O O11 1 0.53970800 0.16270200 0.70241000 1
O O12 1 0.46029200 0.83729800 0.29759000 1
| null | Description: formula is KCr4O8 e_above_hull is 0.0328785703846143 and spacegroup is 87. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZrU4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.61194877
_cell_length_b 15.61194877
_cell_length_c 15.61194846
_cell_angle_alpha 13.99654849
_cell_angle_beta 13.99654849
_cell_angle_gamma 13.99654689
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrU4O10
_chemical_formula_sum 'Zr1 U4 O10'
_cell_volume 193.72989731
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
U U1 1 0.60139100 0.60139100 0.60139100 1
U U2 1 0.20042900 0.20042900 0.20042900 1
U U3 1 0.79957100 0.79957100 0.79957100 1
U U4 1 0.39860900 0.39860900 0.39860900 1
O O5 1 0.04789000 0.04789000 0.04789000 1
O O6 1 0.85018300 0.85018300 0.85018300 1
O O7 1 0.44930300 0.44930300 0.44930300 1
O O8 1 0.65180700 0.65180700 0.65180700 1
O O9 1 0.25119300 0.25119300 0.25119300 1
O O10 1 0.34819400 0.34819400 0.34819400 1
O O11 1 0.14981700 0.14981700 0.14981700 1
O O12 1 0.74880700 0.74880700 0.74880700 1
O O13 1 0.95211000 0.95211000 0.95211000 1
O O14 1 0.55069700 0.55069700 0.55069700 1
| null | Description: formula is ZrU4O10 e_above_hull is 0.0361168886666742 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tb2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15645300
_cell_length_b 6.59178900
_cell_length_c 9.90454000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2ReC2
_chemical_formula_sum 'Tb8 Re4 C8'
_cell_volume 336.65779236
_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 0.75000000 0.81780500 0.05482100 1
Tb Tb1 1 0.25000000 0.68219500 0.55482100 1
Tb Tb2 1 0.75000000 0.31780500 0.44517900 1
Tb Tb3 1 0.25000000 0.18219500 0.94517900 1
Tb Tb4 1 0.75000000 0.47005100 0.78391900 1
Tb Tb5 1 0.25000000 0.02994900 0.28391900 1
Tb Tb6 1 0.75000000 0.97005100 0.71608100 1
Tb Tb7 1 0.25000000 0.52994900 0.21608100 1
Re Re8 1 0.75000000 0.27696400 0.13500600 1
Re Re9 1 0.25000000 0.22303600 0.63500600 1
Re Re10 1 0.75000000 0.77696400 0.36499400 1
Re Re11 1 0.25000000 0.72303600 0.86499400 1
C C12 1 0.75000000 0.17821200 0.95162000 1
C C13 1 0.25000000 0.82178800 0.04838000 1
C C14 1 0.75000000 0.67821200 0.54838000 1
C C15 1 0.25000000 0.32178800 0.45162000 1
C C16 1 0.75000000 0.04301800 0.25885600 1
C C17 1 0.25000000 0.45698200 0.75885600 1
C C18 1 0.75000000 0.54301800 0.24114400 1
C C19 1 0.25000000 0.95698200 0.74114400 1
| null | Description: formula is Tb2ReC2 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb2CeAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70261144
_cell_length_b 6.70261144
_cell_length_c 6.70261144
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CeAgF6
_chemical_formula_sum 'Rb2 Ce1 Ag1 F6'
_cell_volume 212.92033082
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.74076100 0.25923900 0.25923900 1
F F5 1 0.25923900 0.25923900 0.74076100 1
F F6 1 0.25923900 0.74076100 0.74076100 1
F F7 1 0.25923900 0.74076100 0.25923900 1
F F8 1 0.74076100 0.25923900 0.74076100 1
F F9 1 0.74076100 0.74076100 0.25923900 1
| null | Description: formula is Rb2CeAgF6 e_above_hull is 0.0588264360000003 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li5Fe3(NiO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16873781
_cell_length_b 5.09475180
_cell_length_c 7.82961565
_cell_angle_alpha 110.08357656
_cell_angle_beta 102.97698570
_cell_angle_gamma 98.50346752
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Fe3(NiO5)2
_chemical_formula_sum 'Li5 Fe3 Ni2 O10'
_cell_volume 182.90745365
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22103600 0.89866300 0.41305900 1
Li Li1 1 0.38557400 0.28805000 0.77497800 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Li Li3 1 0.61442600 0.71195000 0.22502200 1
Li Li4 1 0.77896400 0.10133700 0.58694100 1
Fe Fe5 1 0.00000000 0.50000000 0.00000000 1
Fe Fe6 1 0.68681500 0.88920100 0.88257100 1
Fe Fe7 1 0.31318500 0.11079900 0.11742900 1
Ni Ni8 1 0.09934100 0.70082600 0.69228900 1
Ni Ni9 1 0.90065900 0.29917400 0.30771100 1
O O10 1 0.04870100 0.09543300 0.85713200 1
O O11 1 0.32558100 0.70804200 0.93376600 1
O O12 1 0.12599100 0.32041600 0.54114800 1
O O13 1 0.24297000 0.49184100 0.23125300 1
O O14 1 0.45610500 0.90239100 0.66109100 1
O O15 1 0.54389500 0.09760900 0.33890900 1
O O16 1 0.75703000 0.50815900 0.76874700 1
O O17 1 0.87400900 0.67958400 0.45885200 1
O O18 1 0.67441900 0.29195800 0.06623400 1
O O19 1 0.95129900 0.90456700 0.14286800 1
| null | Description: formula is Li5Fe3(NiO5)2 e_above_hull is 0.044943256625002 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_SrClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18117600
_cell_length_b 4.18117600
_cell_length_c 7.01969000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrClF
_chemical_formula_sum 'Sr2 Cl2 F2'
_cell_volume 122.71985436
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.79882600 1
Sr Sr1 1 0.50000000 0.00000000 0.20117400 1
Cl Cl2 1 0.50000000 0.00000000 0.64300700 1
Cl Cl3 1 0.00000000 0.50000000 0.35699300 1
F F4 1 0.50000000 0.50000000 0.00000000 1
F F5 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is SrClF e_above_hull is 0.0 and spacegroup is 129. Generate the CIF file for this compound. |
# generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46281000
_cell_length_b 5.52763180
_cell_length_c 10.89258904
_cell_angle_alpha 91.75705130
_cell_angle_beta 91.67764443
_cell_angle_gamma 118.34329524
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V4 O4 F12'
_cell_volume 288.99053710
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.95726900 0.94077600 0.02622700 1
V V1 1 0.97638900 0.95703500 0.52099200 1
V V2 1 0.46037800 0.47556600 0.77784900 1
V V3 1 0.52374100 0.54382400 0.27248300 1
O O4 1 0.77418800 0.69557000 0.59517800 1
O O5 1 0.75149500 0.68370400 0.10885200 1
O O6 1 0.74771600 0.81763800 0.35885500 1
O O7 1 0.25943700 0.33169800 0.88771000 1
F F8 1 0.17180400 0.83023600 0.95034000 1
F F9 1 0.21824900 0.87209700 0.45215000 1
F F10 1 0.22780000 0.15007200 0.14051700 1
F F11 1 0.25443700 0.17552100 0.64798400 1
F F12 1 0.32378000 0.66830300 0.70193100 1
F F13 1 0.30487500 0.64981300 0.19456500 1
F F14 1 0.70807600 0.35444300 0.78249600 1
F F15 1 0.68096800 0.32924000 0.27380000 1
F F16 1 0.72974300 0.80837100 0.86277000 1
F F17 1 0.81105000 0.16518200 0.02972600 1
F F18 1 0.84207000 0.19154500 0.53235100 1
F F19 1 0.27653400 0.35936500 0.38322500 1
| null | Description: formula is VOF3 e_above_hull is 0.0256689845000002 and spacegroup is 1. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb2Ti(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23085508
_cell_length_b 7.27516287
_cell_length_c 7.23088270
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.40599182
_cell_angle_gamma 120.20290077
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Ti(TeO4)3
_chemical_formula_sum 'Rb2 Ti1 Te3 O12'
_cell_volume 269.78895275
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26175300 0.12819200 0.63087900 1
Rb Rb1 1 0.73824700 0.86643900 0.36912100 1
Ti Ti2 1 0.00000000 0.49733600 0.00000000 1
Te Te3 1 0.49999800 0.49733200 0.99999700 1
Te Te4 1 0.50000200 0.99733400 0.00000300 1
Te Te5 1 0.00000000 0.49733400 0.50000000 1
O O6 1 0.65184100 0.82325500 0.92936700 1
O O7 1 0.86881100 0.43174800 0.31932000 1
O O8 1 0.25373300 0.43175300 0.93439100 1
O O9 1 0.25527100 0.82325600 0.32591900 1
O O10 1 0.25373100 0.81664800 0.93440900 1
O O11 1 0.25527600 0.42669000 0.32591600 1
O O12 1 0.34815900 0.17141300 0.07063300 1
O O13 1 0.13118900 0.56293700 0.68068000 1
O O14 1 0.74626900 0.56291600 0.06559100 1
O O15 1 0.74472400 0.17141400 0.67408400 1
O O16 1 0.74626700 0.17802000 0.06560900 1
O O17 1 0.74472900 0.56798500 0.67408100 1
| null | Description: formula is Rb2Ti(TeO4)3 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaCd2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76500592
_cell_length_b 4.76500592
_cell_length_c 4.76500592
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCd2Rh
_chemical_formula_sum 'Na1 Cd2 Rh1'
_cell_volume 76.50244871
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is NaCd2Rh e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_LuFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05312789
_cell_length_b 5.05312789
_cell_length_c 5.05312789
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuFe2
_chemical_formula_sum 'Lu2 Fe4'
_cell_volume 91.23592365
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Fe Fe2 1 0.12500000 0.12500000 0.12500000 1
Fe Fe3 1 0.62500000 0.12500000 0.12500000 1
Fe Fe4 1 0.12500000 0.62500000 0.12500000 1
Fe Fe5 1 0.12500000 0.12500000 0.62500000 1
| null | Description: formula is LuFe2 e_above_hull is 0.0 and spacegroup is 227. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28910296
_cell_length_b 3.28910296
_cell_length_c 5.30682100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001938
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 49.71871825
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50054800 1
Zn Zn1 1 0.33333300 0.66666700 0.00054800 1
O O2 1 0.66666700 0.33333300 0.87976200 1
O O3 1 0.33333300 0.66666700 0.37976200 1
| null | Description: formula is ZnO e_above_hull is 0.0 and spacegroup is 186. Generate the CIF file for this compound. |
# generated using pymatgen
data_BiBPbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13828788
_cell_length_b 6.32229900
_cell_length_c 9.40673388
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.65816915
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiBPbS4
_chemical_formula_sum 'Bi2 B2 Pb2 S8'
_cell_volume 347.85705118
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68486700 0.25038400 0.84997400 1
Bi Bi1 1 0.31513300 0.75038400 0.15002600 1
B B2 1 0.15911800 0.24979300 0.19611000 1
B B3 1 0.84088200 0.74979300 0.80389000 1
Pb Pb4 1 0.73352400 0.30960800 0.44434700 1
Pb Pb5 1 0.26647600 0.80960800 0.55565300 1
S S6 1 0.39397100 0.24318400 0.58250600 1
S S7 1 0.60602900 0.74318400 0.41749400 1
S S8 1 0.01175200 0.49253700 0.21067600 1
S S9 1 0.98824800 0.99253700 0.78932400 1
S S10 1 0.98569600 0.50677900 0.78574500 1
S S11 1 0.01430400 0.00677900 0.21425500 1
S S12 1 0.42981700 0.24851600 0.15343600 1
S S13 1 0.57018300 0.74851600 0.84656400 1
| null | Description: formula is BiBPbS4 e_above_hull is 0.004932426071428 and spacegroup is 4. Generate the CIF file for this compound. |
# generated using pymatgen
data_MoW3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32132763
_cell_length_b 3.32132763
_cell_length_c 37.87051200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999271
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3Se8
_chemical_formula_sum 'Mo1 W3 Se8'
_cell_volume 361.78893331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09392000 1
W W1 1 0.00000000 0.00000000 0.46965600 1
W W2 1 0.33333300 0.66666700 0.28179900 1
W W3 1 0.33333300 0.66666700 0.65754100 1
Se Se4 1 0.00000000 0.00000000 0.32625700 1
Se Se5 1 0.00000000 0.00000000 0.70200000 1
Se Se6 1 0.33333300 0.66666700 0.04968100 1
Se Se7 1 0.33333300 0.66666700 0.42521500 1
Se Se8 1 0.33333300 0.66666700 0.13816800 1
Se Se9 1 0.33333300 0.66666700 0.51409800 1
Se Se10 1 0.00000000 0.00000000 0.23733700 1
Se Se11 1 0.00000000 0.00000000 0.61307600 1
| null | Description: formula is MoW3Se8 e_above_hull is 0.0632241700000006 and spacegroup is 156. Generate the CIF file for this compound. |
# generated using pymatgen
data_RbScO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28499155
_cell_length_b 3.28499155
_cell_length_c 12.88091400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999087
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbScO2
_chemical_formula_sum 'Rb2 Sc2 O4'
_cell_volume 120.37765115
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1
Rb Rb1 1 0.66666700 0.33333300 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Sc Sc3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.33333300 0.66666700 0.41604200 1
O O5 1 0.66666700 0.33333300 0.91604200 1
O O6 1 0.33333300 0.66666700 0.08395800 1
O O7 1 0.66666700 0.33333300 0.58395800 1
| null | Description: formula is RbScO2 e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2RbScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98380690
_cell_length_b 7.98380690
_cell_length_c 7.98380690
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbScCl6
_chemical_formula_sum 'Cs2 Rb1 Sc1 Cl6'
_cell_volume 359.84467102
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77822200 0.22177800 0.22177800 1
Cl Cl5 1 0.22177800 0.22177800 0.77822200 1
Cl Cl6 1 0.22177800 0.77822200 0.77822200 1
Cl Cl7 1 0.22177800 0.77822200 0.22177800 1
Cl Cl8 1 0.77822200 0.22177800 0.77822200 1
Cl Cl9 1 0.77822200 0.77822200 0.22177800 1
| null | Description: formula is Cs2RbScCl6 e_above_hull is 0.005919516000012 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgCu2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56238600
_cell_length_b 6.85209200
_cell_length_c 8.01150000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCu2SiSe4
_chemical_formula_sum 'Mg2 Cu4 Si2 Se8'
_cell_volume 360.24569073
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99461400 0.65356800 0.50000000 1
Mg Mg1 1 0.49461400 0.34643200 0.00000000 1
Cu Cu2 1 0.00677700 0.17849600 0.75310200 1
Cu Cu3 1 0.00677700 0.17849600 0.24689800 1
Cu Cu4 1 0.50677700 0.82150400 0.74689800 1
Cu Cu5 1 0.50677700 0.82150400 0.25310200 1
Si Si6 1 0.49797300 0.32354000 0.50000000 1
Si Si7 1 0.99797300 0.67646000 0.00000000 1
Se Se8 1 0.37501800 0.15788800 0.73197400 1
Se Se9 1 0.37501800 0.15788800 0.26802600 1
Se Se10 1 0.87501800 0.84211200 0.76802600 1
Se Se11 1 0.87501800 0.84211200 0.23197400 1
Se Se12 1 0.85150600 0.30414300 0.50000000 1
Se Se13 1 0.35150600 0.69585700 0.00000000 1
Se Se14 1 0.39211700 0.64622300 0.50000000 1
Se Se15 1 0.89211700 0.35377700 0.00000000 1
| null | Description: formula is MgCu2SiSe4 e_above_hull is 0.0 and spacegroup is 31. Generate the CIF file for this compound. |
# generated using pymatgen
data_Hf3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81544892
_cell_length_b 5.81544892
_cell_length_c 5.81544892
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3N4
_chemical_formula_sum 'Hf6 N8'
_cell_volume 151.40068700
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.87500000 0.25000000 0.12500000 1
Hf Hf1 1 0.12500000 0.87500000 0.25000000 1
Hf Hf2 1 0.37500000 0.62500000 0.75000000 1
Hf Hf3 1 0.25000000 0.12500000 0.87500000 1
Hf Hf4 1 0.75000000 0.37500000 0.62500000 1
Hf Hf5 1 0.62500000 0.75000000 0.37500000 1
N N6 1 0.50000000 0.00000000 0.63366600 1
N N7 1 0.13366600 0.50000000 0.00000000 1
N N8 1 0.36633400 0.36633400 0.36633400 1
N N9 1 0.00000000 0.13366600 0.50000000 1
N N10 1 0.86633400 0.86633400 0.86633400 1
N N11 1 0.00000000 0.63366600 0.50000000 1
N N12 1 0.50000000 0.00000000 0.13366600 1
N N13 1 0.63366600 0.50000000 0.00000000 1
| null | Description: formula is Hf3N4 e_above_hull is 0.0691836760714288 and spacegroup is 220. Generate the CIF file for this compound. |
# generated using pymatgen
data_LuGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58133400
_cell_length_b 7.19786900
_cell_length_c 7.20564700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGePd2
_chemical_formula_sum 'Lu4 Ge4 Pd8'
_cell_volume 289.47757998
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.35582100 0.75000000 0.02322500 1
Lu Lu1 1 0.14417900 0.75000000 0.52322500 1
Lu Lu2 1 0.64417900 0.25000000 0.97677500 1
Lu Lu3 1 0.85582100 0.25000000 0.47677500 1
Ge Ge4 1 0.63825700 0.75000000 0.38017900 1
Ge Ge5 1 0.86174300 0.75000000 0.88017900 1
Ge Ge6 1 0.36174300 0.25000000 0.61982100 1
Ge Ge7 1 0.13825700 0.25000000 0.11982100 1
Pd Pd8 1 0.91254600 0.55106800 0.18552200 1
Pd Pd9 1 0.58745400 0.94893200 0.68552200 1
Pd Pd10 1 0.08745400 0.05106800 0.81447800 1
Pd Pd11 1 0.41254600 0.44893200 0.31447800 1
Pd Pd12 1 0.08745400 0.44893200 0.81447800 1
Pd Pd13 1 0.41254600 0.05106800 0.31447800 1
Pd Pd14 1 0.91254600 0.94893200 0.18552200 1
Pd Pd15 1 0.58745400 0.55106800 0.68552200 1
| null | Description: formula is LuGePd2 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiCu2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67194100
_cell_length_b 4.67194100
_cell_length_c 9.06660600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu2F6
_chemical_formula_sum 'Li2 Cu4 F12'
_cell_volume 197.89710571
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.50000000 0.50000000 0.66869000 1
Cu Cu3 1 0.50000000 0.50000000 0.33131000 1
Cu Cu4 1 0.00000000 0.00000000 0.83131000 1
Cu Cu5 1 0.00000000 0.00000000 0.16869000 1
F F6 1 0.68971900 0.31028100 0.50000000 1
F F7 1 0.69764000 0.30236000 0.82851700 1
F F8 1 0.69764000 0.30236000 0.17148300 1
F F9 1 0.80236000 0.80236000 0.67148300 1
F F10 1 0.80236000 0.80236000 0.32851700 1
F F11 1 0.81028100 0.81028100 0.00000000 1
F F12 1 0.18971900 0.18971900 0.00000000 1
F F13 1 0.19764000 0.19764000 0.67148300 1
F F14 1 0.19764000 0.19764000 0.32851700 1
F F15 1 0.30236000 0.69764000 0.17148300 1
F F16 1 0.30236000 0.69764000 0.82851700 1
F F17 1 0.31028100 0.68971900 0.50000000 1
| null | Description: formula is LiCu2F6 e_above_hull is 0.0 and spacegroup is 136. Generate the CIF file for this compound. |
# generated using pymatgen
data_CeAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06557407
_cell_length_b 8.06557407
_cell_length_c 6.59465200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.40380133
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl4Ni
_chemical_formula_sum 'Ce2 Al8 Ni2'
_cell_volume 211.87882927
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88551800 0.11448200 0.25000000 1
Ce Ce1 1 0.11448200 0.88551800 0.75000000 1
Al Al2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
Al Al4 1 0.92261700 0.07738300 0.75000000 1
Al Al5 1 0.07738300 0.92261700 0.25000000 1
Al Al6 1 0.31080700 0.68919300 0.94753600 1
Al Al7 1 0.68919300 0.31080700 0.05246400 1
Al Al8 1 0.68919300 0.31080700 0.44753600 1
Al Al9 1 0.31080700 0.68919300 0.55246400 1
Ni Ni10 1 0.22600700 0.77399300 0.25000000 1
Ni Ni11 1 0.77399300 0.22600700 0.75000000 1
| null | Description: formula is CeAl4Ni e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_Hf2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34501901
_cell_length_b 6.34501901
_cell_length_c 6.34501901
_cell_angle_alpha 147.87617353
_cell_angle_beta 141.78793596
_cell_angle_gamma 50.75575584
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2SN2
_chemical_formula_sum 'Hf2 S1 N2'
_cell_volume 83.60413745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.82567100 0.32567100 0.50000000 1
Hf Hf1 1 0.17432900 0.67432900 0.50000000 1
S S2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.72058800 0.72058800 0.00000000 1
N N4 1 0.27941200 0.27941200 0.00000000 1
| null | Description: formula is Hf2SN2 e_above_hull is 0.0209915219999903 and spacegroup is 71. Generate the CIF file for this compound. |
# generated using pymatgen
data_InCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46045500
_cell_length_b 4.46045500
_cell_length_c 6.29288300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuTe2
_chemical_formula_sum 'In1 Cu1 Te2'
_cell_volume 125.20105308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Te Te2 1 0.00000000 0.50000000 0.21623200 1
Te Te3 1 0.50000000 0.00000000 0.78376800 1
| null | Description: formula is InCuTe2 e_above_hull is 0.00138281125 and spacegroup is 115. Generate the CIF file for this compound. |
# generated using pymatgen
data_HfZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30356000
_cell_length_b 3.30356000
_cell_length_c 3.30356000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZn
_chemical_formula_sum 'Hf1 Zn1'
_cell_volume 36.05343071
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is HfZn e_above_hull is 4.477895833332468e-05 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ti2Be3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65736164
_cell_length_b 4.65736164
_cell_length_c 4.71500047
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.40356810
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Be3Ga
_chemical_formula_sum 'Ti2 Be3 Ga1'
_cell_volume 72.75604334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50046300 0.75023100 0.74930600 1
Ti Ti1 1 0.99953700 0.99976900 0.00069400 1
Be Be2 1 0.25000000 0.37500000 0.37500000 1
Be Be3 1 0.25000000 0.87500000 0.37500000 1
Be Be4 1 0.75000000 0.37500000 0.37500000 1
Ga Ga5 1 0.75000000 0.37500000 0.87500000 1
| null | Description: formula is Ti2Be3Ga e_above_hull is 0.0367999455637262 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_La3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87751949
_cell_length_b 7.87751949
_cell_length_c 7.87751949
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Se4
_chemical_formula_sum 'La6 Se8'
_cell_volume 376.31070142
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.87500000 0.12500000 0.75000000 1
La La1 1 0.37500000 0.25000000 0.62500000 1
La La2 1 0.12500000 0.75000000 0.87500000 1
La La3 1 0.75000000 0.87500000 0.12500000 1
La La4 1 0.25000000 0.62500000 0.37500000 1
La La5 1 0.62500000 0.37500000 0.25000000 1
Se Se6 1 0.65088000 0.65088000 0.65088000 1
Se Se7 1 0.50000000 0.00000000 0.34912000 1
Se Se8 1 0.00000000 0.34912000 0.50000000 1
Se Se9 1 0.34912000 0.50000000 0.00000000 1
Se Se10 1 0.00000000 0.84912000 0.50000000 1
Se Se11 1 0.84912000 0.50000000 0.00000000 1
Se Se12 1 0.15088000 0.15088000 0.15088000 1
Se Se13 1 0.50000000 0.00000000 0.84912000 1
| null | Description: formula is La3Se4 e_above_hull is 0.0059004883928572 and spacegroup is 220. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiCuRu2(RhO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14588261
_cell_length_b 6.14588261
_cell_length_c 6.14588261
_cell_angle_alpha 125.16103615
_cell_angle_beta 118.74297299
_cell_angle_gamma 86.74627335
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuRu2(RhO4)2
_chemical_formula_sum 'Li1 Cu1 Ru2 Rh2 O8'
_cell_volume 158.35618612
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37991000 0.37991000 0.00000000 1
Cu Cu1 1 0.13196300 0.63196300 0.50000000 1
Ru Ru2 1 0.75002000 0.02724100 0.27722100 1
Ru Ru3 1 0.75002000 0.47279900 0.72277900 1
Rh Rh4 1 0.75160900 0.99893200 0.75267700 1
Rh Rh5 1 0.24625500 0.99893200 0.24732300 1
O O6 1 0.98279700 0.76630800 0.21648900 1
O O7 1 0.54981800 0.76630800 0.78351100 1
O O8 1 0.97838800 0.73917100 0.76078400 1
O O9 1 0.97838800 0.21760400 0.23921600 1
O O10 1 0.48201400 0.23087000 0.25114400 1
O O11 1 0.97972700 0.23087000 0.74885600 1
O O12 1 0.51954500 0.25018700 0.73064200 1
O O13 1 0.51954500 0.78890300 0.26935800 1
| null | Description: formula is LiCuRu2(RhO4)2 e_above_hull is 0.0422476200000003 and spacegroup is 44. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiYb2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43979934
_cell_length_b 5.43979934
_cell_length_c 5.43979934
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb2Tl
_chemical_formula_sum 'Li1 Yb2 Tl1'
_cell_volume 113.82394709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
Yb Yb2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is LiYb2Tl e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_ErSbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50734400
_cell_length_b 7.17315900
_cell_length_c 7.89480500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSbRh
_chemical_formula_sum 'Er4 Sb4 Rh4'
_cell_volume 255.25400772
_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 0.25000000 0.51251700 0.19377700 1
Er Er1 1 0.75000000 0.48748300 0.80622300 1
Er Er2 1 0.75000000 0.98748300 0.69377700 1
Er Er3 1 0.25000000 0.01251700 0.30622300 1
Sb Sb4 1 0.25000000 0.68286900 0.58935700 1
Sb Sb5 1 0.75000000 0.31713100 0.41064300 1
Sb Sb6 1 0.75000000 0.81713100 0.08935700 1
Sb Sb7 1 0.25000000 0.18286900 0.91064300 1
Rh Rh8 1 0.25000000 0.79553500 0.91162900 1
Rh Rh9 1 0.75000000 0.20446500 0.08837100 1
Rh Rh10 1 0.75000000 0.70446500 0.41162900 1
Rh Rh11 1 0.25000000 0.29553500 0.58837100 1
| null | Description: formula is ErSbRh e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_HfGaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20419758
_cell_length_b 7.20419758
_cell_length_c 6.94632000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999617
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGaPd
_chemical_formula_sum 'Hf6 Ga6 Pd6'
_cell_volume 312.21708553
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.61201000 0.59144600 0.25000000 1
Hf Hf1 1 0.02056400 0.40855400 0.75000000 1
Hf Hf2 1 0.40855400 0.02056400 0.25000000 1
Hf Hf3 1 0.97943600 0.38799000 0.25000000 1
Hf Hf4 1 0.38799000 0.97943600 0.75000000 1
Hf Hf5 1 0.59144600 0.61201000 0.75000000 1
Ga Ga6 1 0.26837300 0.26837300 0.50000000 1
Ga Ga7 1 0.73162700 0.00000000 0.50000000 1
Ga Ga8 1 0.00000000 0.73162700 0.50000000 1
Ga Ga9 1 0.73162700 0.00000000 0.00000000 1
Ga Ga10 1 0.26837300 0.26837300 0.00000000 1
Ga Ga11 1 0.00000000 0.73162700 0.00000000 1
Pd Pd12 1 0.33333300 0.66666700 0.46936200 1
Pd Pd13 1 0.00000000 0.00000000 0.75000000 1
Pd Pd14 1 0.00000000 0.00000000 0.25000000 1
Pd Pd15 1 0.33333300 0.66666700 0.03063800 1
Pd Pd16 1 0.66666700 0.33333300 0.53063800 1
Pd Pd17 1 0.66666700 0.33333300 0.96936200 1
| null | Description: formula is HfGaPd e_above_hull is 0.0 and spacegroup is 190. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ce(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83614512
_cell_length_b 5.83614512
_cell_length_c 5.83614512
_cell_angle_alpha 139.52750647
_cell_angle_beta 139.52750647
_cell_angle_gamma 58.57142021
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(CoAs)2
_chemical_formula_sum 'Ce1 Co2 As2'
_cell_volume 82.97182321
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.36649600 0.36649600 0.00000000 1
As As4 1 0.63350400 0.63350400 0.00000000 1
| null | Description: formula is Ce(CoAs)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_K(BH)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29314570
_cell_length_b 6.29314570
_cell_length_c 6.29314570
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(BH)3
_chemical_formula_sum 'K2 B6 H6'
_cell_volume 176.23345784
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
B B2 1 0.86255800 0.13744200 0.86255800 1
B B3 1 0.86255800 0.86255800 0.13744200 1
B B4 1 0.13744200 0.86255800 0.86255800 1
B B5 1 0.13744200 0.13744200 0.86255800 1
B B6 1 0.13744200 0.86255800 0.13744200 1
B B7 1 0.86255800 0.13744200 0.13744200 1
H H8 1 0.72686300 0.72686300 0.27313700 1
H H9 1 0.72686300 0.27313700 0.72686300 1
H H10 1 0.27313700 0.72686300 0.72686300 1
H H11 1 0.27313700 0.27313700 0.72686300 1
H H12 1 0.27313700 0.72686300 0.27313700 1
H H13 1 0.72686300 0.27313700 0.27313700 1
| null | Description: formula is K(BH)3 e_above_hull is 0.0474738208571423 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Zr5Al3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33852433
_cell_length_b 8.33852433
_cell_length_c 5.62451100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000265
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Al3C
_chemical_formula_sum 'Zr10 Al6 C2'
_cell_volume 338.68330689
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.66666700 0.33333300 0.00000000 1
Zr Zr1 1 0.33333300 0.66666700 0.00000000 1
Zr Zr2 1 0.22386000 0.00000000 0.25000000 1
Zr Zr3 1 0.00000000 0.22386000 0.25000000 1
Zr Zr4 1 0.77614000 0.77614000 0.25000000 1
Zr Zr5 1 0.66666700 0.33333300 0.50000000 1
Zr Zr6 1 0.33333300 0.66666700 0.50000000 1
Zr Zr7 1 0.77614000 0.00000000 0.75000000 1
Zr Zr8 1 0.00000000 0.77614000 0.75000000 1
Zr Zr9 1 0.22386000 0.22386000 0.75000000 1
Al Al10 1 0.59983800 0.00000000 0.25000000 1
Al Al11 1 0.00000000 0.59983800 0.25000000 1
Al Al12 1 0.40016200 0.40016200 0.25000000 1
Al Al13 1 0.40016200 0.00000000 0.75000000 1
Al Al14 1 0.00000000 0.40016200 0.75000000 1
Al Al15 1 0.59983800 0.59983800 0.75000000 1
C C16 1 0.00000000 0.00000000 0.00000000 1
C C17 1 0.00000000 0.00000000 0.50000000 1
| null | Description: formula is Zr5Al3C e_above_hull is 0.0380364504012318 and spacegroup is 193. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pr2Ge5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55455860
_cell_length_b 8.55455860
_cell_length_c 8.55455860
_cell_angle_alpha 139.66109337
_cell_angle_beta 108.38194242
_cell_angle_gamma 85.55058445
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ge5Ru3
_chemical_formula_sum 'Pr4 Ge10 Ru6'
_cell_volume 370.80549464
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86802400 0.63621200 0.23181200 1
Pr Pr1 1 0.13197600 0.36378800 0.76818800 1
Pr Pr2 1 0.40440000 0.13621200 0.26818800 1
Pr Pr3 1 0.59560000 0.86378800 0.73181200 1
Ge Ge4 1 0.50000000 0.75000000 0.25000000 1
Ge Ge5 1 0.50000000 0.25000000 0.75000000 1
Ge Ge6 1 0.21143500 0.96143500 0.75000000 1
Ge Ge7 1 0.78856500 0.53856500 0.75000000 1
Ge Ge8 1 0.78856500 0.03856500 0.25000000 1
Ge Ge9 1 0.21143500 0.46143500 0.25000000 1
Ge Ge10 1 0.07700300 0.90801100 0.16899200 1
Ge Ge11 1 0.92299700 0.09198900 0.83100800 1
Ge Ge12 1 0.73901800 0.40801100 0.33100800 1
Ge Ge13 1 0.26098200 0.59198900 0.66899200 1
Ru Ru14 1 0.00000000 0.75000000 0.75000000 1
Ru Ru15 1 0.00000000 0.25000000 0.25000000 1
Ru Ru16 1 0.26023100 0.85480100 0.40543000 1
Ru Ru17 1 0.73976900 0.14519900 0.59457000 1
Ru Ru18 1 0.44937000 0.35480100 0.09457000 1
Ru Ru19 1 0.55063000 0.64519900 0.90543000 1
| null | Description: formula is Pr2Ge5Ru3 e_above_hull is 0.0 and spacegroup is 72. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99063400
_cell_length_b 4.99063400
_cell_length_c 4.99063400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHo3
_chemical_formula_sum 'Tb1 Ho3'
_cell_volume 124.29886501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1
Ho Ho3 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is TbHo3 e_above_hull is 0.0248982749999999 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_Na3BS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83143939
_cell_length_b 6.83143939
_cell_length_c 8.44995169
_cell_angle_alpha 65.82252828
_cell_angle_beta 65.82252828
_cell_angle_gamma 58.69666747
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3BS3
_chemical_formula_sum 'Na6 B2 S6'
_cell_volume 297.43037020
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38159900 0.81201700 0.99562900 1
Na Na1 1 0.81201700 0.38159900 0.49562900 1
Na Na2 1 0.00000000 0.50000000 0.00000000 1
Na Na3 1 0.50000000 0.00000000 0.50000000 1
Na Na4 1 0.61840100 0.18798300 0.00437100 1
Na Na5 1 0.18798300 0.61840100 0.50437100 1
B B6 1 0.92193100 0.07806900 0.25000000 1
B B7 1 0.07806900 0.92193100 0.75000000 1
S S8 1 0.07736600 0.19280300 0.74681900 1
S S9 1 0.80719700 0.92263400 0.75318100 1
S S10 1 0.92263400 0.80719700 0.25318100 1
S S11 1 0.19280300 0.07736600 0.24681900 1
S S12 1 0.35607800 0.64392200 0.75000000 1
S S13 1 0.64392200 0.35607800 0.25000000 1
| null | Description: formula is Na3BS3 e_above_hull is 0.0 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiFePH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80716312
_cell_length_b 5.75962113
_cell_length_c 8.40097100
_cell_angle_alpha 103.21941717
_cell_angle_beta 90.00495601
_cell_angle_gamma 90.03583807
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFePH2O5
_chemical_formula_sum 'Li2 Fe2 P2 H4 O10'
_cell_volume 226.43771881
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08428100 0.12031500 0.42286800 1
Li Li1 1 0.58466000 0.38182900 0.57723900 1
Fe Fe2 1 0.50838800 0.50585100 0.02652600 1
Fe Fe3 1 0.00761500 0.99372800 0.97340000 1
P P4 1 0.58825100 0.06316700 0.21769100 1
P P5 1 0.08875100 0.43680800 0.78259500 1
H H6 1 0.63301500 0.09275700 0.77122300 1
H H7 1 0.13157800 0.40623800 0.22741500 1
H H8 1 0.03722500 0.65819800 0.20628800 1
H H9 1 0.53575300 0.84210400 0.79393200 1
O O10 1 0.26665400 0.06586500 0.20701000 1
O O11 1 0.76710800 0.43362500 0.79317200 1
O O12 1 0.68744400 0.13489900 0.39578200 1
O O13 1 0.18781600 0.36625600 0.60448200 1
O O14 1 0.70005900 0.93139900 0.77059400 1
O O15 1 0.20040100 0.56754400 0.22933200 1
O O16 1 0.71673000 0.23414500 0.11471000 1
O O17 1 0.21710300 0.26524300 0.88503000 1
O O18 1 0.21439000 0.68777400 0.86819600 1
O O19 1 0.71397500 0.81225300 0.13251300 1
| null | Description: formula is LiFePH2O5 e_above_hull is 0.0408764117499842 and spacegroup is 4. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb2AgPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25341620
_cell_length_b 6.25341620
_cell_length_c 6.25341620
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgPdF6
_chemical_formula_sum 'Rb2 Ag1 Pd1 F6'
_cell_volume 172.91672644
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.23700400 0.23700400 0.76299600 1
F F5 1 0.23700400 0.76299600 0.76299600 1
F F6 1 0.76299600 0.76299600 0.23700400 1
F F7 1 0.23700400 0.76299600 0.23700400 1
F F8 1 0.76299600 0.23700400 0.76299600 1
F F9 1 0.76299600 0.23700400 0.23700400 1
| null | Description: formula is Rb2AgPdF6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |