output
stringlengths 692
1.73k
⌀ | instruction
float64 | input
stringlengths 102
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# generated using pymatgen
data_Zn2GaCuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49788656
_cell_length_b 7.49788656
_cell_length_c 7.49788656
_cell_angle_alpha 131.67462561
_cell_angle_beta 131.67462561
_cell_angle_gamma 70.74340836
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2GaCuTe4
_chemical_formula_sum 'Zn2 Ga1 Cu1 Te4'
_cell_volume 230.35600928
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Zn Zn1 1 0.25000000 0.75000000 0.50000000 1
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.36697300 0.36697300 0.48882900 1
Te Te5 1 0.12185600 0.63302700 0.00000000 1
Te Te6 1 0.87814400 0.87814400 0.51117100 1
Te Te7 1 0.63302700 0.12185600 0.00000000 1
| null | Description: formula is Zn2GaCuTe4 e_above_hull is 0.0039873237500001 and spacegroup is 121. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16451560
_cell_length_b 5.16451560
_cell_length_c 5.16451560
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTmTl2
_chemical_formula_sum 'Li1 Tm1 Tl2'
_cell_volume 97.40332494
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Tl Tl3 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is LiTmTl2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07522800
_cell_length_b 4.81254200
_cell_length_c 14.26241745
_cell_angle_alpha 86.03401168
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnOF
_chemical_formula_sum 'Mn6 O6 F6'
_cell_volume 210.57351042
_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
Mn Mn0 1 0.00000000 0.09299200 0.83525300 1
Mn Mn1 1 0.00000000 0.90700800 0.16474700 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Mn Mn4 1 0.50000000 0.45493700 0.33342800 1
Mn Mn5 1 0.50000000 0.54506300 0.66657200 1
O O6 1 0.50000000 0.75178700 0.10328100 1
O O7 1 0.00000000 0.72040200 0.60055600 1
O O8 1 0.00000000 0.63680700 0.26765300 1
O O9 1 0.00000000 0.27959800 0.39944400 1
O O10 1 0.00000000 0.36319300 0.73234700 1
O O11 1 0.50000000 0.24821300 0.89671900 1
F F12 1 0.50000000 0.80067700 0.43598100 1
F F13 1 0.50000000 0.87876400 0.77529800 1
F F14 1 0.00000000 0.74186800 0.93591200 1
F F15 1 0.00000000 0.25813200 0.06408800 1
F F16 1 0.50000000 0.12123600 0.22470200 1
F F17 1 0.50000000 0.19932300 0.56401900 1
| null | Description: formula is MnOF e_above_hull is 0.052945072638888 and spacegroup is 10. Generate the CIF file for this compound. |
# generated using pymatgen
data_NiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93587000
_cell_length_b 5.93587000
_cell_length_c 5.93587000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSe2
_chemical_formula_sum 'Ni4 Se8'
_cell_volume 209.14772408
_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
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.00000000 0.50000000 1
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1
Se Se4 1 0.37688200 0.37688200 0.37688200 1
Se Se5 1 0.12311800 0.62311800 0.87688200 1
Se Se6 1 0.87688200 0.12311800 0.62311800 1
Se Se7 1 0.62311800 0.87688200 0.12311800 1
Se Se8 1 0.62311800 0.62311800 0.62311800 1
Se Se9 1 0.87688200 0.37688200 0.12311800 1
Se Se10 1 0.12311800 0.87688200 0.37688200 1
Se Se11 1 0.37688200 0.12311800 0.87688200 1
| null | Description: formula is NiSe2 e_above_hull is 0.0140792999999996 and spacegroup is 205. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgCoF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25051329
_cell_length_b 5.25051329
_cell_length_c 7.37034938
_cell_angle_alpha 69.30597637
_cell_angle_beta 69.30597637
_cell_angle_gamma 72.14811165
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCoF5
_chemical_formula_sum 'Mg2 Co2 F10'
_cell_volume 173.93804073
_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 0.52928800 0.47071200 0.75000000 1
Mg Mg1 1 0.47071200 0.52928800 0.25000000 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.12941500 0.87058500 0.25000000 1
F F5 1 0.87058500 0.12941500 0.75000000 1
F F6 1 0.21693800 0.26388200 0.37433400 1
F F7 1 0.73611800 0.78306200 0.12566600 1
F F8 1 0.70539900 0.31858800 0.04887500 1
F F9 1 0.68141200 0.29460100 0.45112500 1
F F10 1 0.29460100 0.68141200 0.95112500 1
F F11 1 0.31858800 0.70539900 0.54887500 1
F F12 1 0.26388200 0.21693800 0.87433400 1
F F13 1 0.78306200 0.73611800 0.62566600 1
| null | Description: formula is MgCoF5 e_above_hull is 0.023381617500001 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ce3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84117500
_cell_length_b 4.84117500
_cell_length_c 4.84117500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Tl
_chemical_formula_sum 'Ce3 Tl1'
_cell_volume 113.46249929
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Ce Ce1 1 0.50000000 0.50000000 0.00000000 1
Ce Ce2 1 0.50000000 0.00000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Ce3Tl e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36476407
_cell_length_b 5.36476407
_cell_length_c 5.11462900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.25626690
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 129.66175885
_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 0.66549500 0.66549500 0.75000000 1
Li Li1 1 0.33450500 0.33450500 0.25000000 1
Mg Mg2 1 0.00202000 0.33330700 0.75000000 1
Mg Mg3 1 0.33330700 0.00202000 0.75000000 1
Mg Mg4 1 0.66669300 0.99798000 0.25000000 1
Mg Mg5 1 0.99798000 0.66669300 0.25000000 1
| null | Description: formula is LiMg2 e_above_hull is 0.0259942583333332 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li3Ti2(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93529017
_cell_length_b 5.88686880
_cell_length_c 5.88689099
_cell_angle_alpha 120.04646875
_cell_angle_beta 60.14811431
_cell_angle_gamma 119.85205928
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti2(NiO4)2
_chemical_formula_sum 'Li3 Ti2 Ni2 O8'
_cell_volume 145.71758694
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49999600 0.00000000 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.50000100 1
Li Li2 1 0.00000000 0.49999900 0.00000000 1
Ti Ti3 1 0.50000200 0.99999600 0.49999600 1
Ti Ti4 1 0.50000200 0.50000400 0.00000400 1
Ni Ni5 1 0.49996800 0.49999700 0.50000300 1
Ni Ni6 1 0.00000600 0.50000200 0.49999800 1
O O7 1 0.72895100 0.24904700 0.75095600 1
O O8 1 0.71802100 0.71390600 0.73898200 1
O O9 1 0.71801700 0.26101800 0.28610000 1
O O10 1 0.27158600 0.24411400 0.75589000 1
O O11 1 0.72841700 0.75588500 0.24411000 1
O O12 1 0.28198800 0.73898200 0.71390000 1
O O13 1 0.28198400 0.28609400 0.26101900 1
O O14 1 0.27105300 0.75095400 0.24904300 1
| null | Description: formula is Li3Ti2(NiO4)2 e_above_hull is 0.064920601508648 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_TaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24630100
_cell_length_b 4.54252900
_cell_length_c 5.10837000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNi3
_chemical_formula_sum 'Ta2 Ni6'
_cell_volume 98.53507019
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.34898300 0.00000000 1
Ta Ta1 1 0.50000000 0.65101700 0.50000000 1
Ni Ni2 1 0.50000000 0.68053900 0.00000000 1
Ni Ni3 1 0.00000000 0.31946100 0.50000000 1
Ni Ni4 1 0.00000000 0.84117100 0.24970900 1
Ni Ni5 1 0.50000000 0.15882900 0.25029100 1
Ni Ni6 1 0.00000000 0.84117100 0.75029100 1
Ni Ni7 1 0.50000000 0.15882900 0.74970900 1
| null | Description: formula is TaNi3 e_above_hull is 0.00317466125 and spacegroup is 59. Generate the CIF file for this compound. |
# generated using pymatgen
data_KCu2H2(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63226123
_cell_length_b 5.63226123
_cell_length_c 8.03047670
_cell_angle_alpha 65.77302314
_cell_angle_beta 65.77302314
_cell_angle_gamma 68.38877286
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCu2H2(SO5)2
_chemical_formula_sum 'K1 Cu2 H2 S2 O10'
_cell_volume 205.63670637
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1
H H3 1 0.69535700 0.69535700 0.81118100 1
H H4 1 0.30464300 0.30464300 0.18881900 1
S S5 1 0.92463700 0.92463700 0.28261900 1
S S6 1 0.07536300 0.07536300 0.71738100 1
O O7 1 0.82447100 0.82447100 0.18655500 1
O O8 1 0.16468100 0.77058000 0.77423700 1
O O9 1 0.22942000 0.83531900 0.22576300 1
O O10 1 0.66956300 0.66956300 0.94627100 1
O O11 1 0.82083600 0.82083600 0.49130600 1
O O12 1 0.17916400 0.17916400 0.50869400 1
O O13 1 0.33043700 0.33043700 0.05372900 1
O O14 1 0.77058000 0.16468100 0.77423700 1
O O15 1 0.83531900 0.22942000 0.22576300 1
O O16 1 0.17552900 0.17552900 0.81344500 1
| null | Description: formula is KCu2H2(SO5)2 e_above_hull is 0.0060834927941169 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_KLi2FeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49907231
_cell_length_b 5.49909008
_cell_length_c 6.12543500
_cell_angle_alpha 89.99993336
_cell_angle_beta 89.99995880
_cell_angle_gamma 106.83632181
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLi2FeO3
_chemical_formula_sum 'K2 Li4 Fe2 O6'
_cell_volume 177.29271357
_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 0.67508600 0.67508500 0.75000000 1
K K1 1 0.32493700 0.32494300 0.25000100 1
Li Li2 1 0.76782300 0.23221700 0.50000300 1
Li Li3 1 0.76782400 0.23221700 0.99999700 1
Li Li4 1 0.23221900 0.76782500 0.50000400 1
Li Li5 1 0.23221800 0.76782600 0.99999600 1
Fe Fe6 1 0.81815000 0.81814600 0.25000000 1
Fe Fe7 1 0.18172200 0.18172300 0.75000000 1
O O8 1 0.00000000 0.00000000 0.00002200 1
O O9 1 0.00000000 0.00000000 0.49997700 1
O O10 1 0.48391600 0.83973300 0.25000100 1
O O11 1 0.83973300 0.48391200 0.25000000 1
O O12 1 0.51607700 0.16029600 0.75000000 1
O O13 1 0.16029600 0.51607700 0.75000000 1
| null | Description: formula is KLi2FeO3 e_above_hull is 0.0569825075892849 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr6Sn2NO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37933808
_cell_length_b 7.37933808
_cell_length_c 7.37933808
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr6Sn2NO
_chemical_formula_sum 'Sr6 Sn2 N1 O1'
_cell_volume 284.14317317
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24796400 0.75203600 0.75203600 1
Sr Sr1 1 0.24796400 0.75203600 0.24796400 1
Sr Sr2 1 0.75203600 0.24796400 0.75203600 1
Sr Sr3 1 0.75203600 0.75203600 0.24796400 1
Sr Sr4 1 0.24796400 0.24796400 0.75203600 1
Sr Sr5 1 0.75203600 0.24796400 0.24796400 1
Sn Sn6 1 0.25000000 0.25000000 0.25000000 1
Sn Sn7 1 0.75000000 0.75000000 0.75000000 1
N N8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Sr6Sn2NO e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_La2PI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33602765
_cell_length_b 4.33602765
_cell_length_c 11.06038400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999472
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2PI2
_chemical_formula_sum 'La2 P1 I2'
_cell_volume 180.08807125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333300 0.66666700 0.85393600 1
La La1 1 0.66666700 0.33333300 0.14606400 1
P P2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.66666700 0.33333300 0.66059200 1
I I4 1 0.33333300 0.66666700 0.33940800 1
| null | Description: formula is La2PI2 e_above_hull is 0.0 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_ErCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17325700
_cell_length_b 6.85781900
_cell_length_c 6.85296100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCoSi
_chemical_formula_sum 'Er4 Co4 Si4'
_cell_volume 196.12791402
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.51960900 0.81241100 1
Er Er1 1 0.75000000 0.01960900 0.68758900 1
Er Er2 1 0.25000000 0.48039100 0.18758900 1
Er Er3 1 0.25000000 0.98039100 0.31241100 1
Co Co4 1 0.75000000 0.35589600 0.43734700 1
Co Co5 1 0.75000000 0.85589600 0.06265300 1
Co Co6 1 0.25000000 0.64410400 0.56265300 1
Co Co7 1 0.25000000 0.14410400 0.93734700 1
Si Si8 1 0.75000000 0.19494200 0.11026300 1
Si Si9 1 0.75000000 0.69494200 0.38973700 1
Si Si10 1 0.25000000 0.80505800 0.88973700 1
Si Si11 1 0.25000000 0.30505800 0.61026300 1
| null | Description: formula is ErCoSi e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tb5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.25037274
_cell_length_b 9.25037274
_cell_length_c 6.38320700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000529
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Bi3
_chemical_formula_sum 'Tb10 Bi6'
_cell_volume 473.02925658
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.66666700 0.33333300 0.00000000 1
Tb Tb1 1 0.33333300 0.66666700 0.00000000 1
Tb Tb2 1 0.33333300 0.66666700 0.50000000 1
Tb Tb3 1 0.66666700 0.33333300 0.50000000 1
Tb Tb4 1 0.75548600 0.75548600 0.75000000 1
Tb Tb5 1 0.24451400 0.00000000 0.75000000 1
Tb Tb6 1 0.00000000 0.24451400 0.75000000 1
Tb Tb7 1 0.24451400 0.24451400 0.25000000 1
Tb Tb8 1 0.75548600 0.00000000 0.25000000 1
Tb Tb9 1 0.00000000 0.75548600 0.25000000 1
Bi Bi10 1 0.38736700 0.38736700 0.75000000 1
Bi Bi11 1 0.61263300 0.00000000 0.75000000 1
Bi Bi12 1 0.00000000 0.61263300 0.75000000 1
Bi Bi13 1 0.61263300 0.61263300 0.25000000 1
Bi Bi14 1 0.38736700 0.00000000 0.25000000 1
Bi Bi15 1 0.00000000 0.38736700 0.25000000 1
| null | Description: formula is Tb5Bi3 e_above_hull is 0.0 and spacegroup is 193. Generate the CIF file for this compound. |
# generated using pymatgen
data_Th(AlC)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06658666
_cell_length_b 6.06658666
_cell_length_c 6.06658666
_cell_angle_alpha 94.35245644
_cell_angle_beta 94.35245644
_cell_angle_gamma 148.01823313
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(AlC)4
_chemical_formula_sum 'Th1 Al4 C4'
_cell_volume 113.67975263
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.64148600 0.82097200 0.46245800 1
Al Al2 1 0.35851400 0.17902800 0.53754200 1
Al Al3 1 0.82097200 0.35851400 0.17948500 1
Al Al4 1 0.17902800 0.64148600 0.82051500 1
C C5 1 0.24834200 0.41102700 0.65936900 1
C C6 1 0.75165800 0.58897300 0.34063100 1
C C7 1 0.41102700 0.75165800 0.16268500 1
C C8 1 0.58897300 0.24834200 0.83731500 1
| null | Description: formula is Th(AlC)4 e_above_hull is 0.0 and spacegroup is 87. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mg2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91203554
_cell_length_b 5.91203554
_cell_length_c 6.87518356
_cell_angle_alpha 75.65863284
_cell_angle_beta 75.65863284
_cell_angle_gamma 30.33782533
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Zn
_chemical_formula_sum 'Mg4 Zn2'
_cell_volume 117.31096196
_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 0.82554700 0.82554700 0.11987000 1
Mg Mg1 1 0.13542300 0.13542300 0.46277900 1
Mg Mg2 1 0.86457700 0.86457700 0.53722100 1
Mg Mg3 1 0.17445300 0.17445300 0.88013000 1
Zn Zn4 1 0.52574500 0.52574500 0.20032400 1
Zn Zn5 1 0.47425500 0.47425500 0.79967600 1
| null | Description: formula is Mg2Zn e_above_hull is 0.0488308330205324 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZnNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56905400
_cell_length_b 3.56905400
_cell_length_c 3.56905400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi3
_chemical_formula_sum 'Zn1 Ni3'
_cell_volume 45.46313256
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.00000000 0.50000000 0.50000000 1
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is ZnNi3 e_above_hull is 0.0140118124999997 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZrHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16885900
_cell_length_b 3.16885900
_cell_length_c 4.31316300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrHg
_chemical_formula_sum 'Zr1 Hg1'
_cell_volume 43.31134812
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is ZrHg e_above_hull is 0.0 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nd2Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.54660769
_cell_length_b 13.54660769
_cell_length_c 13.54660758
_cell_angle_alpha 22.89072314
_cell_angle_beta 22.89072314
_cell_angle_gamma 22.89072328
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ir7
_chemical_formula_sum 'Nd4 Ir14'
_cell_volume 330.06619970
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.94943300 0.94943300 0.94943300 1
Nd Nd1 1 0.05056700 0.05056700 0.05056700 1
Nd Nd2 1 0.85200500 0.85200500 0.85200500 1
Nd Nd3 1 0.14799500 0.14799500 0.14799500 1
Ir Ir4 1 0.50000000 0.50000000 0.50000000 1
Ir Ir5 1 0.72239000 0.72239000 0.72239000 1
Ir Ir6 1 0.27761000 0.27761000 0.27761000 1
Ir Ir7 1 0.61149400 0.61149400 0.61149400 1
Ir Ir8 1 0.38850600 0.38850600 0.38850600 1
Ir Ir9 1 0.50000000 0.50000000 0.00000000 1
Ir Ir10 1 0.00000000 0.50000000 0.50000000 1
Ir Ir11 1 0.50000000 0.00000000 0.50000000 1
Ir Ir12 1 0.39132200 0.88899300 0.39132200 1
Ir Ir13 1 0.39132200 0.39132200 0.88899300 1
Ir Ir14 1 0.88899300 0.39132200 0.39132200 1
Ir Ir15 1 0.60867800 0.11100700 0.60867800 1
Ir Ir16 1 0.60867800 0.60867800 0.11100700 1
Ir Ir17 1 0.11100700 0.60867800 0.60867800 1
| null | Description: formula is Nd2Ir7 e_above_hull is 0.0212298822222223 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_ScAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88169803
_cell_length_b 3.88169803
_cell_length_c 3.88169803
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAs
_chemical_formula_sum 'Sc1 As1'
_cell_volume 41.35711580
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
As As1 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is ScAs e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_CoRe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42372643
_cell_length_b 5.42372643
_cell_length_c 4.35894500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000529
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoRe3
_chemical_formula_sum 'Co2 Re6'
_cell_volume 111.04718402
_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 0.33333300 0.66666700 0.75000000 1
Co Co1 1 0.66666700 0.33333300 0.25000000 1
Re Re2 1 0.16635700 0.33271500 0.25000000 1
Re Re3 1 0.66728500 0.83364300 0.25000000 1
Re Re4 1 0.16635700 0.83364300 0.25000000 1
Re Re5 1 0.83364300 0.66728500 0.75000000 1
Re Re6 1 0.33271500 0.16635700 0.75000000 1
Re Re7 1 0.83364300 0.16635700 0.75000000 1
| null | Description: formula is CoRe3 e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sm(Sn3Ru2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96769512
_cell_length_b 6.96769512
_cell_length_c 6.96769512
_cell_angle_alpha 120.22220633
_cell_angle_beta 120.22220633
_cell_angle_gamma 89.61555631
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(Sn3Ru2)2
_chemical_formula_sum 'Sm1 Sn6 Ru4'
_cell_volume 238.38598973
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.00000000 0.50000000 0.50000000 1
Sn Sn2 1 0.47070300 0.47070300 0.35282800 1
Sn Sn3 1 0.52929700 0.88212500 0.00000000 1
Sn Sn4 1 0.88212500 0.52929700 0.00000000 1
Sn Sn5 1 0.11787500 0.11787500 0.64717200 1
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1
Ru Ru7 1 0.40503200 0.40503200 0.65457100 1
Ru Ru8 1 0.75046100 0.75046100 0.34542900 1
Ru Ru9 1 0.24953900 0.59496800 0.00000000 1
Ru Ru10 1 0.59496800 0.24953900 0.00000000 1
| null | Description: formula is Sm(Sn3Ru2)2 e_above_hull is 0.0 and spacegroup is 121. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2AlInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08785342
_cell_length_b 8.08785342
_cell_length_c 8.08785342
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AlInBr6
_chemical_formula_sum 'Cs2 Al1 In1 Br6'
_cell_volume 374.09751014
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.77756400 0.22243600 0.22243600 1
Br Br5 1 0.22243600 0.22243600 0.77756400 1
Br Br6 1 0.22243600 0.77756400 0.77756400 1
Br Br7 1 0.22243600 0.77756400 0.22243600 1
Br Br8 1 0.77756400 0.22243600 0.77756400 1
Br Br9 1 0.77756400 0.77756400 0.22243600 1
| null | Description: formula is Cs2AlInBr6 e_above_hull is 0.0514216339999999 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_DyThRe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42235460
_cell_length_b 5.42235460
_cell_length_c 9.17147700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000727
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyThRe4
_chemical_formula_sum 'Dy2 Th2 Re8'
_cell_volume 233.53163021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.33333300 0.66666700 0.43786200 1
Dy Dy1 1 0.66666700 0.33333300 0.56213800 1
Th Th2 1 0.66666700 0.33333300 0.93920800 1
Th Th3 1 0.33333300 0.66666700 0.06079200 1
Re Re4 1 0.00000000 0.00000000 0.50000000 1
Re Re5 1 0.00000000 0.00000000 0.00000000 1
Re Re6 1 0.82990600 0.17009400 0.25820800 1
Re Re7 1 0.82990600 0.65981200 0.25820800 1
Re Re8 1 0.34018800 0.17009400 0.25820800 1
Re Re9 1 0.17009400 0.82990600 0.74179200 1
Re Re10 1 0.17009400 0.34018800 0.74179200 1
Re Re11 1 0.65981200 0.82990600 0.74179200 1
| null | Description: formula is DyThRe4 e_above_hull is 0.0090625329166655 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_CuBiTeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06110800
_cell_length_b 4.06110800
_cell_length_c 9.62391000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBiTeO
_chemical_formula_sum 'Cu2 Bi2 Te2 O2'
_cell_volume 158.72328062
_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 0.00000000 0.00000000 0.50000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Bi Bi2 1 0.00000000 0.50000000 0.87273600 1
Bi Bi3 1 0.50000000 0.00000000 0.12726400 1
Te Te4 1 0.00000000 0.50000000 0.31956300 1
Te Te5 1 0.50000000 0.00000000 0.68043700 1
O O6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is CuBiTeO e_above_hull is 0.0213147468749994 and spacegroup is 129. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19112641
_cell_length_b 6.19112641
_cell_length_c 7.30349356
_cell_angle_alpha 74.12246256
_cell_angle_beta 74.12246256
_cell_angle_gamma 29.81349109
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd2
_chemical_formula_sum 'Mg2 Cd4'
_cell_volume 133.48742128
_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 0.63848700 0.63848700 0.46982500 1
Mg Mg1 1 0.36151300 0.36151300 0.53017500 1
Cd Cd2 1 0.30384000 0.30384000 0.14597500 1
Cd Cd3 1 0.02749700 0.02749700 0.19876700 1
Cd Cd4 1 0.97250300 0.97250300 0.80123300 1
Cd Cd5 1 0.69616000 0.69616000 0.85402500 1
| null | Description: formula is MgCd2 e_above_hull is 0.051339945 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_SrYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20906080
_cell_length_b 6.20906080
_cell_length_c 6.20906080
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrYb3
_chemical_formula_sum 'Sr1 Yb3'
_cell_volume 169.26327548
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Yb Yb1 1 0.25000000 0.25000000 0.25000000 1
Yb Yb2 1 0.75000000 0.75000000 0.75000000 1
Yb Yb3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is SrYb3 e_above_hull is 0.0423328233333333 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cd(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18582590
_cell_length_b 8.18582590
_cell_length_c 8.18582590
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(InSe2)2
_chemical_formula_sum 'Cd2 In4 Se8'
_cell_volume 387.85778440
_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
Cd Cd0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.62500000 0.12500000 0.12500000 1
In In3 1 0.12500000 0.12500000 0.12500000 1
In In4 1 0.12500000 0.62500000 0.12500000 1
In In5 1 0.12500000 0.12500000 0.62500000 1
Se Se6 1 0.36548000 0.36548000 0.36548000 1
Se Se7 1 0.34644100 0.88452000 0.88452000 1
Se Se8 1 0.88452000 0.88452000 0.34644100 1
Se Se9 1 0.88452000 0.34644100 0.88452000 1
Se Se10 1 0.36548000 0.36548000 0.90355900 1
Se Se11 1 0.36548000 0.90355900 0.36548000 1
Se Se12 1 0.88452000 0.88452000 0.88452000 1
Se Se13 1 0.90355900 0.36548000 0.36548000 1
| null | Description: formula is Cd(InSe2)2 e_above_hull is 0.0407023807142863 and spacegroup is 227. Generate the CIF file for this compound. |
# generated using pymatgen
data_SrEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04411753
_cell_length_b 8.04411753
_cell_length_c 6.55687400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999616
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEu3
_chemical_formula_sum 'Sr2 Eu6'
_cell_volume 367.43819720
_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 0.33333300 0.66666700 0.75000000 1
Sr Sr1 1 0.66666700 0.33333300 0.25000000 1
Eu Eu2 1 0.16454100 0.32908300 0.25000000 1
Eu Eu3 1 0.67091700 0.83545900 0.25000000 1
Eu Eu4 1 0.16454100 0.83545900 0.25000000 1
Eu Eu5 1 0.83545900 0.67091700 0.75000000 1
Eu Eu6 1 0.32908300 0.16454100 0.75000000 1
Eu Eu7 1 0.83545900 0.16454100 0.75000000 1
| null | Description: formula is SrEu3 e_above_hull is 0.053274253333333 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_KCuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10784876
_cell_length_b 5.10784876
_cell_length_c 6.19551200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000980
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuTeO6
_chemical_formula_sum 'K1 Cu1 Te1 O6'
_cell_volume 139.98575692
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.33333300 0.66666700 0.50000000 1
Te Te2 1 0.66666700 0.33333300 0.50000000 1
O O3 1 0.37561100 0.99593600 0.67621500 1
O O4 1 0.00406400 0.37967500 0.67621500 1
O O5 1 0.62032500 0.62438900 0.67621500 1
O O6 1 0.00406400 0.62438900 0.32378500 1
O O7 1 0.62032500 0.99593600 0.32378500 1
O O8 1 0.37561100 0.37967500 0.32378500 1
| null | Description: formula is KCuTeO6 e_above_hull is 0.0 and spacegroup is 149. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba2ScIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82343305
_cell_length_b 5.82343305
_cell_length_c 5.82343305
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ScIrO6
_chemical_formula_sum 'Ba2 Sc1 Ir1 O6'
_cell_volume 139.64399443
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74283000 0.74283000 0.25717000 1
O O5 1 0.25717000 0.25717000 0.74283000 1
O O6 1 0.74283000 0.25717000 0.74283000 1
O O7 1 0.25717000 0.74283000 0.74283000 1
O O8 1 0.25717000 0.74283000 0.25717000 1
O O9 1 0.74283000 0.25717000 0.25717000 1
| null | Description: formula is Ba2ScIrO6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sn7Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00020308
_cell_length_b 7.00020308
_cell_length_c 9.73039332
_cell_angle_alpha 69.66172789
_cell_angle_beta 69.66172789
_cell_angle_gamma 36.49444562
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn7Pd5
_chemical_formula_sum 'Sn7 Pd5'
_cell_volume 263.91179287
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.25299000 0.24034000 0.38060500 1
Sn Sn1 1 0.75966000 0.74701000 0.61939500 1
Sn Sn2 1 0.22650800 0.22865600 0.88327700 1
Sn Sn3 1 0.77134400 0.77349200 0.11672300 1
Sn Sn4 1 0.48779300 0.49735200 0.82542100 1
Sn Sn5 1 0.50264800 0.51220700 0.17457900 1
Sn Sn6 1 0.82451700 0.17548300 0.50000000 1
Pd Pd7 1 0.12744500 0.13184000 0.19698700 1
Pd Pd8 1 0.86816000 0.87255500 0.80301300 1
Pd Pd9 1 0.12022100 0.11198400 0.68015600 1
Pd Pd10 1 0.88801600 0.87977900 0.31984400 1
Pd Pd11 1 0.99089800 0.00910200 0.00000000 1
| null | Description: formula is Sn7Pd5 e_above_hull is 0.0400589404166664 and spacegroup is 5. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pm2SnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35793476
_cell_length_b 5.35793476
_cell_length_c 5.35793476
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2SnAu
_chemical_formula_sum 'Pm2 Sn1 Au1'
_cell_volume 108.76202002
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Pm2SnAu e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Zr2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65457847
_cell_length_b 4.65457847
_cell_length_c 4.65457847
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2TcOs
_chemical_formula_sum 'Zr2 Tc1 Os1'
_cell_volume 71.30599942
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Zr Zr1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
Os Os3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Zr2TcOs e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Na2ZrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35728603
_cell_length_b 3.35728603
_cell_length_c 8.88552000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000062
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ZrN2
_chemical_formula_sum 'Na2 Zr1 N2'
_cell_volume 86.73415759
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66666700 0.33333300 0.29326800 1
Na Na1 1 0.33333300 0.66666700 0.70673200 1
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.66666700 0.33333300 0.86862600 1
N N4 1 0.33333300 0.66666700 0.13137400 1
| null | Description: formula is Na2ZrN2 e_above_hull is 0.0488893996704984 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ca(BC3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35438031
_cell_length_b 5.20992368
_cell_length_c 5.15605818
_cell_angle_alpha 75.61195373
_cell_angle_beta 52.57776616
_cell_angle_gamma 51.81028011
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(BC3)2
_chemical_formula_sum 'Ca1 B2 C6'
_cell_volume 104.31145532
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00086100 0.00086100 0.99913900 1
B B1 1 0.09054800 0.57684500 0.42315500 1
B B2 1 0.57684500 0.09054800 0.90945200 1
C C3 1 0.08203600 0.08203600 0.41796400 1
C C4 1 0.58203600 0.58203600 0.91796400 1
C C5 1 0.92118300 0.92118300 0.57881700 1
C C6 1 0.42118300 0.42118300 0.07881700 1
C C7 1 0.91394300 0.41141800 0.58858200 1
C C8 1 0.41141800 0.91394300 0.08605700 1
| null | Description: formula is Ca(BC3)2 e_above_hull is 0.0287152900000027 and spacegroup is 42. Generate the CIF file for this compound. |
# generated using pymatgen
data_KMoPClO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55381400
_cell_length_b 6.55381400
_cell_length_c 7.43011900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMoPClO5
_chemical_formula_sum 'K2 Mo2 P2 Cl2 O10'
_cell_volume 319.14202249
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.50000000 1
K K1 1 0.50000000 0.50000000 0.50000000 1
Mo Mo2 1 0.50000000 0.00000000 0.09527300 1
Mo Mo3 1 0.00000000 0.50000000 0.90472700 1
P P4 1 0.50000000 0.50000000 0.00000000 1
P P5 1 0.00000000 0.00000000 0.00000000 1
Cl Cl6 1 0.00000000 0.50000000 0.55495500 1
Cl Cl7 1 0.50000000 0.00000000 0.44504500 1
O O8 1 0.50000000 0.31372700 0.12844300 1
O O9 1 0.00000000 0.81372700 0.87155700 1
O O10 1 0.68627300 0.50000000 0.87155700 1
O O11 1 0.00000000 0.50000000 0.13377000 1
O O12 1 0.81372700 0.00000000 0.12844300 1
O O13 1 0.18627300 0.00000000 0.12844300 1
O O14 1 0.00000000 0.18627300 0.87155700 1
O O15 1 0.31372700 0.50000000 0.87155700 1
O O16 1 0.50000000 0.00000000 0.86623000 1
O O17 1 0.50000000 0.68627300 0.12844300 1
| null | Description: formula is KMoPClO5 e_above_hull is 0.0 and spacegroup is 129. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ca3V2(BiO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49920400
_cell_length_b 7.25376471
_cell_length_c 7.57785578
_cell_angle_alpha 102.78522479
_cell_angle_beta 92.74090630
_cell_angle_gamma 90.09844235
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3V2(BiO6)2
_chemical_formula_sum 'Ca3 V2 Bi2 O12'
_cell_volume 294.42483909
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75870600 0.71401200 0.91306200 1
Ca Ca1 1 0.26101500 0.28005900 0.07232500 1
Ca Ca2 1 0.76482000 0.07851700 0.30119500 1
V V3 1 0.31481500 0.80736200 0.19399300 1
V V4 1 0.79201500 0.21169600 0.80657500 1
Bi Bi5 1 0.73460800 0.58967900 0.41664200 1
Bi Bi6 1 0.24447900 0.39299000 0.57546900 1
O O7 1 0.01232300 0.35241400 0.32753300 1
O O8 1 0.99257700 0.80560200 0.20096500 1
O O9 1 0.44237700 0.59000500 0.09783700 1
O O10 1 0.92969000 0.41490500 0.92436800 1
O O11 1 0.49745000 0.32491500 0.36155500 1
O O12 1 0.42465800 0.96798600 0.07682700 1
O O13 1 0.00092500 0.61864200 0.65172100 1
O O14 1 0.51278200 0.60400800 0.65911100 1
O O15 1 0.86863000 0.05564000 0.94138700 1
O O16 1 0.46853400 0.24179000 0.77953500 1
O O17 1 0.95542600 0.16233300 0.60283400 1
O O18 1 0.46970700 0.87822400 0.40165800 1
| null | Description: formula is Ca3V2(BiO6)2 e_above_hull is 0.0675820775516848 and spacegroup is 1. Generate the CIF file for this compound. |
# generated using pymatgen
data_KSc(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04120337
_cell_length_b 5.04120337
_cell_length_c 8.66155400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999171
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSc(SO4)2
_chemical_formula_sum 'K1 Sc1 S2 O8'
_cell_volume 190.63161220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.50000000 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.66666700 0.33333300 0.78707000 1
S S3 1 0.33333300 0.66666700 0.21293000 1
O O4 1 0.90144600 0.26185400 0.84722800 1
O O5 1 0.36040900 0.09855400 0.84722800 1
O O6 1 0.63959100 0.73814600 0.15277200 1
O O7 1 0.73814600 0.63959100 0.84722800 1
O O8 1 0.26185400 0.90144600 0.15277200 1
O O9 1 0.09855400 0.36040900 0.15277200 1
O O10 1 0.66666700 0.33333300 0.61833200 1
O O11 1 0.33333300 0.66666700 0.38166800 1
| null | Description: formula is KSc(SO4)2 e_above_hull is 0.0242697833333327 and spacegroup is 150. Generate the CIF file for this compound. |
# generated using pymatgen
data_SmGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69005400
_cell_length_b 7.18623100
_cell_length_c 7.53474200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGaPd2
_chemical_formula_sum 'Sm4 Ga4 Pd8'
_cell_volume 308.09592020
_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
Sm Sm0 1 0.35047000 0.75000000 0.03291700 1
Sm Sm1 1 0.14953000 0.75000000 0.53291700 1
Sm Sm2 1 0.64953000 0.25000000 0.96708300 1
Sm Sm3 1 0.85047000 0.25000000 0.46708300 1
Ga Ga4 1 0.64978900 0.75000000 0.38196300 1
Ga Ga5 1 0.85021100 0.75000000 0.88196300 1
Ga Ga6 1 0.35021100 0.25000000 0.61803700 1
Ga Ga7 1 0.14978900 0.25000000 0.11803700 1
Pd Pd8 1 0.91218900 0.55185500 0.17867600 1
Pd Pd9 1 0.58781100 0.94814500 0.67867600 1
Pd Pd10 1 0.08781100 0.05185500 0.82132400 1
Pd Pd11 1 0.41218900 0.44814500 0.32132400 1
Pd Pd12 1 0.08781100 0.44814500 0.82132400 1
Pd Pd13 1 0.41218900 0.05185500 0.32132400 1
Pd Pd14 1 0.91218900 0.94814500 0.17867600 1
Pd Pd15 1 0.58781100 0.55185500 0.67867600 1
| null | Description: formula is SmGaPd2 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_KBaGdWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01967319
_cell_length_b 6.01967319
_cell_length_c 6.01967319
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaGdWO6
_chemical_formula_sum 'K1 Ba1 Gd1 W1 O6'
_cell_volume 154.24238889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Gd Gd2 1 0.00000000 -0.00000000 -0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73049563 0.26950437 0.26950437 1
O O5 1 0.26950437 0.73049563 0.73049563 1
O O6 1 0.73049563 0.26950437 0.73049563 1
O O7 1 0.26950437 0.73049563 0.26950437 1
O O8 1 0.73049563 0.73049563 0.26950437 1
O O9 1 0.26950437 0.26950437 0.73049563 1
| null | Description: formula is KBaGdWO6 e_above_hull is 0.0 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr(NdSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85567347
_cell_length_b 7.85567347
_cell_length_c 7.85567347
_cell_angle_alpha 109.45450113
_cell_angle_beta 109.45450113
_cell_angle_gamma 109.50466482
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(NdSe2)2
_chemical_formula_sum 'Sr2 Nd4 Se8'
_cell_volume 373.18851357
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.50000000 1
Sr Sr1 1 0.50000000 0.50000000 0.00000000 1
Nd Nd2 1 0.99874600 0.37500000 0.12374600 1
Nd Nd3 1 0.25125400 0.87500000 0.87625400 1
Nd Nd4 1 0.62500000 0.74874600 0.62374600 1
Nd Nd5 1 0.12500000 0.00125400 0.37625400 1
Se Se6 1 0.36498800 0.26801400 0.24896100 1
Se Se7 1 0.23094700 0.48198600 0.59697500 1
Se Se8 1 0.36602700 0.76905300 0.25103900 1
Se Se9 1 0.88397300 0.63501200 0.90302500 1
Se Se10 1 0.88501200 0.63397300 0.40302500 1
Se Se11 1 0.51801400 0.11498800 0.74896100 1
Se Se12 1 0.73198600 0.98094700 0.09697500 1
Se Se13 1 0.01905300 0.11602700 0.75103900 1
| null | Description: formula is Sr(NdSe2)2 e_above_hull is 0.0 and spacegroup is 122. Generate the CIF file for this compound. |
# generated using pymatgen
data_NbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97083200
_cell_length_b 5.97083200
_cell_length_c 6.52619000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSe4
_chemical_formula_sum 'Nb2 Se8'
_cell_volume 232.66412138
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.75000000 1
Nb Nb1 1 0.00000000 0.00000000 0.25000000 1
Se Se2 1 0.33402400 0.13625100 0.50000000 1
Se Se3 1 0.66597600 0.86374900 0.50000000 1
Se Se4 1 0.33402400 0.86374900 0.00000000 1
Se Se5 1 0.66597600 0.13625100 0.00000000 1
Se Se6 1 0.13625100 0.66597600 0.50000000 1
Se Se7 1 0.86374900 0.33402400 0.50000000 1
Se Se8 1 0.86374900 0.66597600 0.00000000 1
Se Se9 1 0.13625100 0.33402400 0.00000000 1
| null | Description: formula is NbSe4 e_above_hull is 0.0296855140999996 and spacegroup is 124. Generate the CIF file for this compound. |
# generated using pymatgen
data_PaGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27631095
_cell_length_b 6.27631095
_cell_length_c 4.55765200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001002
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaGa3
_chemical_formula_sum 'Pa2 Ga6'
_cell_volume 155.48219147
_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 0.33333300 0.66666700 0.75000000 1
Pa Pa1 1 0.66666700 0.33333300 0.25000000 1
Ga Ga2 1 0.14962500 0.29925100 0.25000000 1
Ga Ga3 1 0.70074900 0.85037500 0.25000000 1
Ga Ga4 1 0.14962500 0.85037500 0.25000000 1
Ga Ga5 1 0.85037500 0.70074900 0.75000000 1
Ga Ga6 1 0.29925100 0.14962500 0.75000000 1
Ga Ga7 1 0.85037500 0.14962500 0.75000000 1
| null | Description: formula is PaGa3 e_above_hull is 0.0169988037499999 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr2CaReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83662508
_cell_length_b 5.90053700
_cell_length_c 8.26326320
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.20748349
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CaReO6
_chemical_formula_sum 'Sr4 Ca2 Re2 O12'
_cell_volume 284.57849188
_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 0.49227500 0.54017700 0.25037400 1
Sr Sr1 1 0.99227500 0.95982300 0.75037400 1
Sr Sr2 1 0.50772500 0.45982300 0.74962600 1
Sr Sr3 1 0.00772500 0.04017700 0.24962600 1
Ca Ca4 1 0.00000000 0.50000000 0.50000000 1
Ca Ca5 1 0.50000000 0.00000000 0.00000000 1
Re Re6 1 0.00000000 0.50000000 0.00000000 1
Re Re7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.23328400 0.81140900 0.45918000 1
O O9 1 0.73328400 0.68859100 0.95918000 1
O O10 1 0.76671600 0.18859100 0.54082000 1
O O11 1 0.26671600 0.31140900 0.04082000 1
O O12 1 0.68418600 0.73095700 0.54514400 1
O O13 1 0.18418600 0.76904300 0.04514400 1
O O14 1 0.31581400 0.26904300 0.45485600 1
O O15 1 0.81581400 0.23095700 0.95485600 1
O O16 1 0.58217300 0.97732600 0.27282700 1
O O17 1 0.08217300 0.52267400 0.77282700 1
O O18 1 0.41782700 0.02267400 0.72717300 1
O O19 1 0.91782700 0.47732600 0.22717300 1
| null | Description: formula is Sr2CaReO6 e_above_hull is 0.0 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_Yb2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77997820
_cell_length_b 4.77997820
_cell_length_c 4.77997820
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2CuIr
_chemical_formula_sum 'Yb2 Cu1 Ir1'
_cell_volume 77.22585945
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.25000000 0.25000000 1
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Yb2CuIr e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZnCd(GaS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51050700
_cell_length_b 5.51050700
_cell_length_c 10.41210000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCd(GaS2)4
_chemical_formula_sum 'Zn1 Cd1 Ga4 S8'
_cell_volume 316.17057375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1
Ga Ga3 1 0.00000000 0.00000000 0.50000000 1
Ga Ga4 1 0.00000000 0.50000000 0.25358400 1
Ga Ga5 1 0.50000000 0.00000000 0.74641600 1
S S6 1 0.24373500 0.75509500 0.37254900 1
S S7 1 0.73293400 0.26882300 0.86241600 1
S S8 1 0.75626500 0.24490500 0.37254900 1
S S9 1 0.26706600 0.73117700 0.86241600 1
S S10 1 0.73117700 0.73293400 0.13758400 1
S S11 1 0.24490500 0.24373500 0.62745100 1
S S12 1 0.26882300 0.26706600 0.13758400 1
S S13 1 0.75509500 0.75626500 0.62745100 1
| null | Description: formula is ZnCd(GaS2)4 e_above_hull is 0.0068026835714292 and spacegroup is 81. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25704910
_cell_length_b 3.25704910
_cell_length_c 36.86000100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998168
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(SeS)4
_chemical_formula_sum 'Mo3 W1 Se4 S4'
_cell_volume 338.63720054
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.09389900 1
Mo Mo1 1 0.33333300 0.66666700 0.46968600 1
Mo Mo2 1 0.66666700 0.33333300 0.28180600 1
W W3 1 0.66666700 0.33333300 0.65755600 1
Se Se4 1 0.33333300 0.66666700 0.32781600 1
Se Se5 1 0.33333300 0.66666700 0.70389200 1
Se Se6 1 0.33333300 0.66666700 0.23575100 1
Se Se7 1 0.33333300 0.66666700 0.61120800 1
S S8 1 0.66666700 0.33333300 0.05203500 1
S S9 1 0.66666700 0.33333300 0.42781300 1
S S10 1 0.66666700 0.33333300 0.13578500 1
S S11 1 0.66666700 0.33333300 0.51150100 1
| null | Description: formula is Mo3W(SeS)4 e_above_hull is 0.0760040708333331 and spacegroup is 156. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ca3Tl4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89411913
_cell_length_b 5.89411913
_cell_length_c 12.45024753
_cell_angle_alpha 77.77813453
_cell_angle_beta 77.77813453
_cell_angle_gamma 33.45035935
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Tl4O9
_chemical_formula_sum 'Ca3 Tl4 O9'
_cell_volume 232.51870663
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45161100 0.45161100 0.28996500 1
Ca Ca1 1 0.54907900 0.54907900 0.71015400 1
Ca Ca2 1 0.75982400 0.75982400 0.87149300 1
Tl Tl3 1 0.84994800 0.84994800 0.56417300 1
Tl Tl4 1 0.15096600 0.15096600 0.43838400 1
Tl Tl5 1 0.99872700 0.99872700 0.99678700 1
Tl Tl6 1 0.23750900 0.23750900 0.12669100 1
O O7 1 0.80957200 0.80957200 0.39793400 1
O O8 1 0.19332700 0.19332700 0.60330900 1
O O9 1 0.90752100 0.90752100 0.71576400 1
O O10 1 0.09734200 0.09734200 0.27984400 1
O O11 1 0.87498800 0.87498800 0.16116500 1
O O12 1 0.12302000 0.12302000 0.83852300 1
O O13 1 0.62788100 0.62788100 0.05880200 1
O O14 1 0.36543400 0.36543400 0.95375600 1
O O15 1 0.50325000 0.50325000 0.49325600 1
| null | Description: formula is Ca3Tl4O9 e_above_hull is 0.004872573437499 and spacegroup is 8. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59948600
_cell_length_b 4.59948600
_cell_length_c 4.59948600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgHg3
_chemical_formula_sum 'Mg1 Hg3'
_cell_volume 97.30337493
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.50000000 0.50000000 0.00000000 1
Hg Hg2 1 0.50000000 0.00000000 0.50000000 1
Hg Hg3 1 0.00000000 0.50000000 0.50000000 1
| null | Description: formula is MgHg3 e_above_hull is 0.0411862199999999 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiV(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42188300
_cell_length_b 4.92522800
_cell_length_c 5.20085385
_cell_angle_alpha 87.41878348
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV(TeO4)3
_chemical_formula_sum 'Li1 V1 Te3 O12'
_cell_volume 215.51094393
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80703100 0.50000000 0.50000000 1
V V1 1 0.90273000 0.00000000 0.00000000 1
Te Te2 1 0.58735900 0.50000000 0.00000000 1
Te Te3 1 0.39748000 0.50000000 0.50000000 1
Te Te4 1 0.08171300 0.00000000 0.50000000 1
O O5 1 0.74910100 0.25760700 0.88113500 1
O O6 1 0.42027100 0.28670000 0.82453800 1
O O7 1 0.05928700 0.19835400 0.80942600 1
O O8 1 0.57392800 0.70553300 0.66851700 1
O O9 1 0.91981700 0.78755000 0.69307600 1
O O10 1 0.24461400 0.74698800 0.63901500 1
O O11 1 0.24461400 0.25301200 0.36098500 1
O O12 1 0.91981700 0.21245000 0.30692400 1
O O13 1 0.57392800 0.29446700 0.33148300 1
O O14 1 0.05928700 0.80164600 0.19057400 1
O O15 1 0.42027100 0.71330000 0.17546200 1
O O16 1 0.74910100 0.74239300 0.11886500 1
| null | Description: formula is LiV(TeO4)3 e_above_hull is 0.0263243987500017 and spacegroup is 3. Generate the CIF file for this compound. |
# generated using pymatgen
data_TlIn5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.89305186
_cell_length_b 9.89305186
_cell_length_c 9.35323868
_cell_angle_alpha 77.58639240
_cell_angle_beta 77.58639240
_cell_angle_gamma 22.78831017
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlIn5S8
_chemical_formula_sum 'Tl1 In5 S8'
_cell_volume 345.93887974
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46987300 0.46987300 0.48009900 1
In In1 1 0.71113700 0.71113700 0.66262600 1
In In2 1 0.28634900 0.28634900 0.33627800 1
In In3 1 0.35433400 0.35433400 0.91068300 1
In In4 1 0.64523200 0.64523200 0.08998500 1
In In5 1 0.00065100 0.00065100 0.99939300 1
S S6 1 0.23729000 0.23729000 0.84762000 1
S S7 1 0.76291100 0.76291100 0.15231900 1
S S8 1 0.58479700 0.58479700 0.87439000 1
S S9 1 0.41534400 0.41534400 0.12649600 1
S S10 1 0.16731300 0.16731300 0.52173100 1
S S11 1 0.83505500 0.83505500 0.47784500 1
S S12 1 0.92926900 0.92926900 0.78586400 1
S S13 1 0.07046400 0.07046400 0.21456300 1
| null | Description: formula is TlIn5S8 e_above_hull is 0.0020046556250079 and spacegroup is 8. Generate the CIF file for this compound. |
# generated using pymatgen
data_BP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21508443
_cell_length_b 3.21508443
_cell_length_c 3.21508443
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BP
_chemical_formula_sum 'B1 P1'
_cell_volume 23.49969077
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is BP e_above_hull is 0.0 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba2Bi2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59682600
_cell_length_b 6.29630400
_cell_length_c 7.60207088
_cell_angle_alpha 79.59995661
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Bi2O5
_chemical_formula_sum 'Ba4 Bi4 O10'
_cell_volume 357.64787210
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.92713000 0.22041100 0.13666200 1
Ba Ba1 1 0.42713000 0.27958900 0.86333800 1
Ba Ba2 1 0.07287000 0.77958900 0.86333800 1
Ba Ba3 1 0.57287000 0.72041100 0.13666200 1
Bi Bi4 1 0.88220200 0.26961000 0.63201000 1
Bi Bi5 1 0.38220200 0.23039000 0.36799000 1
Bi Bi6 1 0.11779800 0.73039000 0.36799000 1
Bi Bi7 1 0.61779800 0.76961000 0.63201000 1
O O8 1 0.77607400 0.53915800 0.80271400 1
O O9 1 0.27607400 0.96084200 0.19728600 1
O O10 1 0.22392600 0.46084200 0.19728600 1
O O11 1 0.72392600 0.03915800 0.80271400 1
O O12 1 0.58824300 0.26856200 0.17997300 1
O O13 1 0.08824300 0.23143800 0.82002700 1
O O14 1 0.41175700 0.73143800 0.82002700 1
O O15 1 0.91175700 0.76856200 0.17997300 1
O O16 1 0.00000000 0.00000000 0.50000000 1
O O17 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Ba2Bi2O5 e_above_hull is 0.0 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_Lu(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64791411
_cell_length_b 5.64791411
_cell_length_c 5.64791411
_cell_angle_alpha 138.29221362
_cell_angle_beta 138.29221362
_cell_angle_gamma 60.45575343
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(NiGe)2
_chemical_formula_sum 'Lu1 Ni2 Ge2'
_cell_volume 78.90765931
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.62663200 0.62663200 0.00000000 1
Ge Ge4 1 0.37336800 0.37336800 0.00000000 1
| null | Description: formula is Lu(NiGe)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ca(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77003006
_cell_length_b 6.77003006
_cell_length_c 6.77003006
_cell_angle_alpha 98.22516784
_cell_angle_beta 98.22516784
_cell_angle_gamma 135.55088219
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(Al2Cu)4
_chemical_formula_sum 'Ca1 Al8 Cu4'
_cell_volume 201.14768749
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.34869800 0.34869800 1
Al Al2 1 0.65130200 0.00000000 0.65130200 1
Al Al3 1 0.34869800 0.00000000 0.34869800 1
Al Al4 1 0.00000000 0.65130200 0.65130200 1
Al Al5 1 0.50000000 0.28001400 0.78001400 1
Al Al6 1 0.71998600 0.50000000 0.21998600 1
Al Al7 1 0.28001400 0.50000000 0.78001400 1
Al Al8 1 0.50000000 0.71998600 0.21998600 1
Cu Cu9 1 0.00000000 0.50000000 0.00000000 1
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1
Cu Cu11 1 0.50000000 0.50000000 0.50000000 1
Cu Cu12 1 0.50000000 0.00000000 0.00000000 1
| null | Description: formula is Ca(Al2Cu)4 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_DyScS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36500200
_cell_length_b 7.00207800
_cell_length_c 9.55935500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyScS3
_chemical_formula_sum 'Dy4 Sc4 S12'
_cell_volume 426.04363242
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.04194400 0.60417100 0.25000000 1
Dy Dy1 1 0.45805600 0.10417100 0.25000000 1
Dy Dy2 1 0.95805600 0.39582900 0.75000000 1
Dy Dy3 1 0.54194400 0.89582900 0.75000000 1
Sc Sc4 1 0.50000000 0.50000000 0.50000000 1
Sc Sc5 1 0.50000000 0.50000000 0.00000000 1
Sc Sc6 1 0.00000000 0.00000000 0.50000000 1
Sc Sc7 1 0.00000000 0.00000000 0.00000000 1
S S8 1 0.17344500 0.31737900 0.07081400 1
S S9 1 0.32655500 0.81737900 0.07081400 1
S S10 1 0.67344500 0.18262100 0.57081400 1
S S11 1 0.82655500 0.68262100 0.92918600 1
S S12 1 0.64462800 0.45349200 0.25000000 1
S S13 1 0.35537200 0.54650800 0.75000000 1
S S14 1 0.82655500 0.68262100 0.57081400 1
S S15 1 0.17344500 0.31737900 0.42918600 1
S S16 1 0.32655500 0.81737900 0.42918600 1
S S17 1 0.67344500 0.18262100 0.92918600 1
S S18 1 0.14462800 0.04650800 0.75000000 1
S S19 1 0.85537200 0.95349200 0.25000000 1
| null | Description: formula is DyScS3 e_above_hull is 0.0062475232499989 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_SnH4(NF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67270509
_cell_length_b 5.67270509
_cell_length_c 5.10039365
_cell_angle_alpha 74.83236558
_cell_angle_beta 74.83236558
_cell_angle_gamma 33.85445645
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnH4(NF)2
_chemical_formula_sum 'Sn1 H4 N2 F2'
_cell_volume 87.94757861
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.60915900 0.60915900 0.56650900 1
H H2 1 0.39084100 0.39084100 0.43349100 1
H H3 1 0.70202700 0.70202700 0.77737000 1
H H4 1 0.29797300 0.29797300 0.22263000 1
N N5 1 0.60821500 0.60821500 0.76790300 1
N N6 1 0.39178500 0.39178500 0.23209700 1
F F7 1 0.87970100 0.87970100 0.75256000 1
F F8 1 0.12029900 0.12029900 0.24744000 1
| null | Description: formula is SnH4(NF)2 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Yb2InPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45769904
_cell_length_b 5.45769904
_cell_length_c 5.45769904
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2InPb
_chemical_formula_sum 'Yb2 In1 Pb1'
_cell_volume 114.95126410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.25000000 0.25000000 1
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Yb2InPb e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr4TaFeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98165997
_cell_length_b 6.98165997
_cell_length_c 5.64112400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.31931768
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4TaFeO8
_chemical_formula_sum 'Sr4 Ta1 Fe1 O8'
_cell_volume 203.31288921
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64801300 0.35198700 0.00000000 1
Sr Sr1 1 0.14584200 0.85415800 0.50000000 1
Sr Sr2 1 0.85415800 0.14584200 0.50000000 1
Sr Sr3 1 0.35198700 0.64801300 0.00000000 1
Ta Ta4 1 0.50000000 0.50000000 0.50000000 1
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.74786300 0.74786300 0.74686300 1
O O7 1 0.25213700 0.25213700 0.25313700 1
O O8 1 0.25213700 0.25213700 0.74686300 1
O O9 1 0.74786300 0.74786300 0.25313700 1
O O10 1 0.83804800 0.16195200 0.00000000 1
O O11 1 0.33986400 0.66013600 0.50000000 1
O O12 1 0.66013600 0.33986400 0.50000000 1
O O13 1 0.16195200 0.83804800 0.00000000 1
| null | Description: formula is Sr4TaFeO8 e_above_hull is 0.0 and spacegroup is 65. Generate the CIF file for this compound. |
# generated using pymatgen
data_InGaS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08237472
_cell_length_b 10.08237472
_cell_length_c 6.23336500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.23496641
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGaS3
_chemical_formula_sum 'In2 Ga2 S6'
_cell_volume 234.95748089
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.66746500 0.33253500 0.49794400 1
In In1 1 0.33253500 0.66746500 0.99794400 1
Ga Ga2 1 0.11553500 0.88446500 0.94254800 1
Ga Ga3 1 0.88446500 0.11553500 0.44254800 1
S S4 1 0.10482200 0.89517800 0.30343800 1
S S5 1 0.89517800 0.10482200 0.80343800 1
S S6 1 0.43332300 0.56667700 0.29174600 1
S S7 1 0.56667700 0.43332300 0.79174600 1
S S8 1 0.21931100 0.78068900 0.75842400 1
S S9 1 0.78068900 0.21931100 0.25842400 1
| null | Description: formula is InGaS3 e_above_hull is 0.0171784343333332 and spacegroup is 36. Generate the CIF file for this compound. |
# generated using pymatgen
data_AgSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09480100
_cell_length_b 4.09480100
_cell_length_c 5.78015000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSbSe2
_chemical_formula_sum 'Ag1 Sb1 Se2'
_cell_volume 96.91805954
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1
Se Se2 1 0.00000000 0.00000000 0.50000000 1
Se Se3 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is AgSbSe2 e_above_hull is 0.0648309718749997 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZrSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80333100
_cell_length_b 5.32811800
_cell_length_c 7.03014600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSi
_chemical_formula_sum 'Zr4 Si4'
_cell_volume 142.46307105
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.12469500 0.17558300 1
Zr Zr1 1 0.75000000 0.87530500 0.82441700 1
Zr Zr2 1 0.75000000 0.62469500 0.32441700 1
Zr Zr3 1 0.25000000 0.37530500 0.67558300 1
Si Si4 1 0.25000000 0.63821400 0.04334900 1
Si Si5 1 0.75000000 0.36178600 0.95665100 1
Si Si6 1 0.75000000 0.13821400 0.45665100 1
Si Si7 1 0.25000000 0.86178600 0.54334900 1
| null | Description: formula is ZrSi e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_ScMn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27431675
_cell_length_b 5.27431675
_cell_length_c 9.89139000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.53445207
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScMn2O5
_chemical_formula_sum 'Sc2 Mn4 O10'
_cell_volume 192.74611906
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.79645000 0.20355000 0.25000000 1
Sc Sc1 1 0.20355000 0.79645000 0.75000000 1
Mn Mn2 1 0.86173900 0.13826100 0.55585800 1
Mn Mn3 1 0.86173900 0.13826100 0.94414200 1
Mn Mn4 1 0.13826100 0.86173900 0.05585800 1
Mn Mn5 1 0.13826100 0.86173900 0.44414200 1
O O6 1 0.95216100 0.04783900 0.11508100 1
O O7 1 0.95216100 0.04783900 0.38491900 1
O O8 1 0.68750600 0.31249400 0.44570500 1
O O9 1 0.68750600 0.31249400 0.05429500 1
O O10 1 0.21939700 0.78060300 0.25000000 1
O O11 1 0.04783900 0.95216100 0.61508100 1
O O12 1 0.31249400 0.68750600 0.55429500 1
O O13 1 0.78060300 0.21939700 0.75000000 1
O O14 1 0.04783900 0.95216100 0.88491900 1
O O15 1 0.31249400 0.68750600 0.94570500 1
| null | Description: formula is ScMn2O5 e_above_hull is 0.0395163788671872 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgTi(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72743882
_cell_length_b 5.72743882
_cell_length_c 5.72743911
_cell_angle_alpha 58.88222053
_cell_angle_beta 58.88222053
_cell_angle_gamma 58.88222662
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi(BiO3)2
_chemical_formula_sum 'Mg1 Ti1 Bi2 O6'
_cell_volume 129.46184373
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78619500 0.78619500 0.78619500 1
Ti Ti1 1 0.28499400 0.28499400 0.28499400 1
Bi Bi2 1 0.50333000 0.50333000 0.50333000 1
Bi Bi3 1 0.01050600 0.01050600 0.01050600 1
O O4 1 0.12142600 0.98728500 0.55907100 1
O O5 1 0.55907100 0.12142600 0.98728500 1
O O6 1 0.98728500 0.55907100 0.12142600 1
O O7 1 0.08223900 0.45481300 0.62334200 1
O O8 1 0.62334200 0.08223900 0.45481300 1
O O9 1 0.45481300 0.62334200 0.08223900 1
| null | Description: formula is MgTi(BiO3)2 e_above_hull is 0.0106035135000013 and spacegroup is 146. Generate the CIF file for this compound. |
# generated using pymatgen
data_ErInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40207612
_cell_length_b 7.40207612
_cell_length_c 3.94778500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000111
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErInCu
_chemical_formula_sum 'Er3 In3 Cu3'
_cell_volume 187.32304711
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.58921900 0.50000000 1
Er Er1 1 0.41078100 0.41078100 0.50000000 1
Er Er2 1 0.58921900 0.00000000 0.50000000 1
In In3 1 0.74520000 0.74520000 0.00000000 1
In In4 1 0.00000000 0.25480000 0.00000000 1
In In5 1 0.25480000 0.00000000 0.00000000 1
Cu Cu6 1 0.33333300 0.66666700 0.00000000 1
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1
Cu Cu8 1 0.66666700 0.33333300 0.00000000 1
| null | Description: formula is ErInCu e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_GaAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65941105
_cell_length_b 7.65941105
_cell_length_c 7.65941105
_cell_angle_alpha 130.49822114
_cell_angle_beta 130.49822114
_cell_angle_gamma 72.61152272
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAgTe2
_chemical_formula_sum 'Ga2 Ag2 Te4'
_cell_volume 253.89963602
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.00000000 1
Ga Ga1 1 0.25000000 0.75000000 0.50000000 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.75000000 0.25000000 0.50000000 1
Te Te4 1 0.14180600 0.12500000 0.51680600 1
Te Te5 1 0.87500000 0.39180600 0.01680600 1
Te Te6 1 0.37500000 0.85819400 0.98319400 1
Te Te7 1 0.60819400 0.62500000 0.48319400 1
| null | Description: formula is GaAgTe2 e_above_hull is 0.0 and spacegroup is 122. Generate the CIF file for this compound. |
# generated using pymatgen
data_GeAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76019234
_cell_length_b 5.76019234
_cell_length_c 5.16322400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000395
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeAu3
_chemical_formula_sum 'Ge2 Au6'
_cell_volume 148.36298153
_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
Ge Ge0 1 0.33333300 0.66666700 0.75000000 1
Ge Ge1 1 0.66666700 0.33333300 0.25000000 1
Au Au2 1 0.16634800 0.33269700 0.25000000 1
Au Au3 1 0.66730300 0.83365200 0.25000000 1
Au Au4 1 0.16634800 0.83365200 0.25000000 1
Au Au5 1 0.83365200 0.66730300 0.75000000 1
Au Au6 1 0.33269700 0.16634800 0.75000000 1
Au Au7 1 0.83365200 0.16634800 0.75000000 1
| null | Description: formula is GeAu3 e_above_hull is 0.0716126175 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Er3FeSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59886529
_cell_length_b 5.59886529
_cell_length_c 13.39491136
_cell_angle_alpha 70.42414032
_cell_angle_beta 70.42414032
_cell_angle_gamma 43.30575135
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3FeSi3
_chemical_formula_sum 'Er6 Fe2 Si6'
_cell_volume 268.63721646
_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 0.74845900 0.74845900 0.77009300 1
Er Er1 1 0.25154100 0.25154100 0.22990700 1
Er Er2 1 0.52382900 0.52382900 0.62050000 1
Er Er3 1 0.47617100 0.47617100 0.37950000 1
Er Er4 1 0.39887300 0.39887300 0.91918900 1
Er Er5 1 0.60112700 0.60112700 0.08081100 1
Fe Fe6 1 0.75314400 0.75314400 0.41543500 1
Fe Fe7 1 0.24685600 0.24685600 0.58456500 1
Si Si8 1 0.14397900 0.14397900 0.45660600 1
Si Si9 1 0.85602100 0.85602100 0.54339400 1
Si Si10 1 0.11401900 0.11401900 0.92457300 1
Si Si11 1 0.88598100 0.88598100 0.07542700 1
Si Si12 1 0.05483500 0.05483500 0.75789000 1
Si Si13 1 0.94516500 0.94516500 0.24211000 1
| null | Description: formula is Er3FeSi3 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_RbMnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01144970
_cell_length_b 8.01144970
_cell_length_c 8.01144970
_cell_angle_alpha 148.17027626
_cell_angle_beta 148.17027626
_cell_angle_gamma 45.63406642
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMnTe2
_chemical_formula_sum 'Rb1 Mn1 Te2'
_cell_volume 142.55020968
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.75000000 0.25000000 0.50000000 1
Te Te2 1 0.34999500 0.34999500 0.00000000 1
Te Te3 1 0.65000500 0.65000500 0.00000000 1
| null | Description: formula is RbMnTe2 e_above_hull is 0.057081165625 and spacegroup is 119. Generate the CIF file for this compound. |
# generated using pymatgen
data_Eu(GeAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14625030
_cell_length_b 6.14625030
_cell_length_c 6.14625030
_cell_angle_alpha 136.80280016
_cell_angle_beta 136.80280016
_cell_angle_gamma 62.74160538
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(GeAu)2
_chemical_formula_sum 'Eu1 Ge2 Au2'
_cell_volume 107.44620055
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.61853800 0.61853800 0.00000000 1
Ge Ge2 1 0.38146200 0.38146200 0.00000000 1
Au Au3 1 0.75000000 0.25000000 0.50000000 1
Au Au4 1 0.25000000 0.75000000 0.50000000 1
| null | Description: formula is Eu(GeAu)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75840353
_cell_length_b 9.75840353
_cell_length_c 9.75840286
_cell_angle_alpha 44.81707367
_cell_angle_beta 44.81707367
_cell_angle_gamma 44.81707724
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPb3
_chemical_formula_sum 'Ba3 Pb9'
_cell_volume 420.03311573
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.78262300 0.78262300 0.78262300 1
Ba Ba1 1 0.21737700 0.21737700 0.21737700 1
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1
Pb Pb3 1 0.29788700 0.73422100 0.29788700 1
Pb Pb4 1 0.73422100 0.29788700 0.29788700 1
Pb Pb5 1 0.29788700 0.29788700 0.73422100 1
Pb Pb6 1 0.50000000 0.50000000 0.00000000 1
Pb Pb7 1 0.50000000 0.00000000 0.50000000 1
Pb Pb8 1 0.00000000 0.50000000 0.50000000 1
Pb Pb9 1 0.70211300 0.26577900 0.70211300 1
Pb Pb10 1 0.70211300 0.70211300 0.26577900 1
Pb Pb11 1 0.26577900 0.70211300 0.70211300 1
| null | Description: formula is BaPb3 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69282701
_cell_length_b 6.22719202
_cell_length_c 5.18778066
_cell_angle_alpha 84.21596216
_cell_angle_beta 53.64495042
_cell_angle_gamma 42.13908743
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2O3
_chemical_formula_sum 'Cu4 O6'
_cell_volume 104.61295780
_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 0.41746300 0.17669800 0.81280900 1
Cu Cu1 1 0.07330200 0.83253700 0.65697100 1
Cu Cu2 1 0.43719100 0.65697100 0.83253700 1
Cu Cu3 1 0.59302900 0.81280900 0.17669800 1
O O4 1 0.82259700 0.67740300 0.67740300 1
O O5 1 0.94386200 0.71891700 0.02396100 1
O O6 1 0.53108300 0.30613800 0.93674000 1
O O7 1 0.57259700 0.42740300 0.42740300 1
O O8 1 0.22603900 0.93674000 0.30613800 1
O O9 1 0.31326000 0.02396100 0.71891700 1
| null | Description: formula is Cu2O3 e_above_hull is 0.0050544992500007 and spacegroup is 43. Generate the CIF file for this compound. |
# generated using pymatgen
data_Y3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23655348
_cell_length_b 7.23655348
_cell_length_c 5.75547100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999525
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Ho
_chemical_formula_sum 'Y6 Ho2'
_cell_volume 261.02077484
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.16738700 0.33477300 0.25000000 1
Y Y1 1 0.66522700 0.83261300 0.25000000 1
Y Y2 1 0.16738700 0.83261300 0.25000000 1
Y Y3 1 0.83261300 0.66522700 0.75000000 1
Y Y4 1 0.33477300 0.16738700 0.75000000 1
Y Y5 1 0.83261300 0.16738700 0.75000000 1
Ho Ho6 1 0.33333300 0.66666700 0.75000000 1
Ho Ho7 1 0.66666700 0.33333300 0.25000000 1
| null | Description: formula is Y3Ho e_above_hull is 0.0075276574999989 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84096500
_cell_length_b 3.84096500
_cell_length_c 5.55296400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYF4
_chemical_formula_sum 'Na1 Y1 F4'
_cell_volume 81.92294526
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.50000000 0.00000000 0.73026100 1
F F3 1 0.00000000 0.50000000 0.26973900 1
F F4 1 0.50000000 0.00000000 0.26973900 1
F F5 1 0.00000000 0.50000000 0.73026100 1
| null | Description: formula is NaYF4 e_above_hull is 0.0008129808333263 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_Zr5AlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24026700
_cell_length_b 7.24026700
_cell_length_c 6.61255100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5AlNi4
_chemical_formula_sum 'Zr10 Al2 Ni8'
_cell_volume 346.63961895
_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 0.32042200 0.82042200 0.25000000 1
Zr Zr1 1 0.67957800 0.17957800 0.25000000 1
Zr Zr2 1 0.17957800 0.32042200 0.75000000 1
Zr Zr3 1 0.82042200 0.67957800 0.75000000 1
Zr Zr4 1 0.83873800 0.66126200 0.25000000 1
Zr Zr5 1 0.16126200 0.33873800 0.25000000 1
Zr Zr6 1 0.66126200 0.16126200 0.75000000 1
Zr Zr7 1 0.33873800 0.83873800 0.75000000 1
Zr Zr8 1 0.00000000 0.00000000 0.00000000 1
Zr Zr9 1 0.50000000 0.50000000 0.50000000 1
Al Al10 1 0.00000000 0.00000000 0.50000000 1
Al Al11 1 0.50000000 0.50000000 0.00000000 1
Ni Ni12 1 0.12481500 0.62455000 0.97609500 1
Ni Ni13 1 0.87518500 0.37545000 0.97609500 1
Ni Ni14 1 0.37518500 0.12455000 0.47609500 1
Ni Ni15 1 0.62481500 0.87545000 0.47609500 1
Ni Ni16 1 0.87545000 0.37518500 0.52390500 1
Ni Ni17 1 0.12455000 0.62481500 0.52390500 1
Ni Ni18 1 0.62455000 0.87518500 0.02390500 1
Ni Ni19 1 0.37545000 0.12481500 0.02390500 1
| null | Description: formula is Zr5AlNi4 e_above_hull is 0.0507463345000021 and spacegroup is 118. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li5TaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33430472
_cell_length_b 5.33430472
_cell_length_c 5.88051403
_cell_angle_alpha 72.63352557
_cell_angle_beta 72.63352557
_cell_angle_gamma 44.40169620
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5TaO5
_chemical_formula_sum 'Li5 Ta1 O5'
_cell_volume 110.82661865
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71391900 0.71391900 0.65538800 1
Li Li1 1 0.69231700 0.69231700 0.14108100 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Li Li3 1 0.30768300 0.30768300 0.85891900 1
Li Li4 1 0.28608100 0.28608100 0.34461200 1
Ta Ta5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.85580800 0.85580800 0.82594700 1
O O7 1 0.84309200 0.84309200 0.31642700 1
O O8 1 0.50000000 0.50000000 0.00000000 1
O O9 1 0.15690800 0.15690800 0.68357300 1
O O10 1 0.14419200 0.14419200 0.17405300 1
| null | Description: formula is Li5TaO5 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nb3V5(B2Ir)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21678500
_cell_length_b 7.31841700
_cell_length_c 9.35885874
_cell_angle_alpha 89.86049579
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3V5(B2Ir)4
_chemical_formula_sum 'Nb3 V5 B8 Ir4'
_cell_volume 220.32348458
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.32185100 0.12899600 1
Nb Nb1 1 0.50000000 0.67767400 0.87040100 1
Nb Nb2 1 0.00000000 0.82309400 0.37216300 1
V V3 1 0.00000000 0.18523100 0.63037000 1
V V4 1 0.50000000 0.07215700 0.86078300 1
V V5 1 0.50000000 0.93104500 0.13461300 1
V V6 1 0.00000000 0.56906300 0.63494000 1
V V7 1 0.00000000 0.42812500 0.36610200 1
B B8 1 0.50000000 0.38208900 0.53984300 1
B B9 1 0.50000000 0.60886800 0.46346300 1
B B10 1 0.00000000 0.89054300 0.96023700 1
B B11 1 0.00000000 0.11068300 0.03713400 1
B B12 1 0.50000000 0.37245800 0.72928200 1
B B13 1 0.50000000 0.61775800 0.26950500 1
B B14 1 0.00000000 0.88389900 0.76561600 1
B B15 1 0.00000000 0.11957100 0.23409100 1
Ir Ir16 1 0.50000000 0.87359100 0.60934300 1
Ir Ir17 1 0.50000000 0.13454700 0.39613700 1
Ir Ir18 1 0.00000000 0.36417300 0.88742500 1
Ir Ir19 1 0.00000000 0.63357900 0.10955500 1
| null | Description: formula is Nb3V5(B2Ir)4 e_above_hull is 0.0730363881111095 and spacegroup is 6. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaNdEuNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05163305
_cell_length_b 6.11131204
_cell_length_c 8.60092678
_cell_angle_alpha 90.50378083
_cell_angle_beta 89.62740244
_cell_angle_gamma 89.70776208
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNdEuNbO6
_chemical_formula_sum 'Ba2 Nd2 Eu2 Nb2 O12'
_cell_volume 318.06841671
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.99217958 0.03161630 0.24998634 1
Ba Ba1 1 0.00782042 0.96838370 0.75001366 1
Nd Nd2 1 0.50000000 -0.00000000 -0.00000000 1
Nd Nd3 1 0.00000000 0.50000000 0.50000000 1
Eu Eu4 1 0.50814528 0.53957483 0.25158553 1
Eu Eu5 1 0.49185472 0.46042517 0.74841447 1
Nb Nb6 1 0.00000000 0.50000000 -0.00000000 1
Nb Nb7 1 0.50000000 -0.00000000 0.50000000 1
O O8 1 0.19517625 0.23328058 0.95812287 1
O O9 1 0.31431739 0.72363410 0.54435800 1
O O10 1 0.80482375 0.76671942 0.04187713 1
O O11 1 0.68568261 0.27636590 0.45564200 1
O O12 1 0.27250585 0.68938072 0.95419642 1
O O13 1 0.23445681 0.19834846 0.53929095 1
O O14 1 0.72749415 0.31061928 0.04580358 1
O O15 1 0.76554319 0.80165154 0.46070905 1
O O16 1 0.43006778 0.97083927 0.26892994 1
O O17 1 0.09098267 0.48875215 0.23033088 1
O O18 1 0.56993222 0.02916073 0.73107006 1
O O19 1 0.90901733 0.51124785 0.76966912 1
| null | Description: formula is BaNdEuNbO6 e_above_hull is 0.0424128212499503 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2ScTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92370000
_cell_length_b 7.92370000
_cell_length_c 7.92370000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ScTlCl6
_chemical_formula_sum 'Cs2 Sc1 Tl1 Cl6'
_cell_volume 351.77832333
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.77637500 0.22362500 0.22362500 1
Cl Cl5 1 0.22362500 0.22362500 0.77637500 1
Cl Cl6 1 0.22362500 0.77637500 0.77637500 1
Cl Cl7 1 0.22362500 0.77637500 0.22362500 1
Cl Cl8 1 0.77637500 0.22362500 0.77637500 1
Cl Cl9 1 0.77637500 0.77637500 0.22362500 1
| null | Description: formula is Cs2ScTlCl6 e_above_hull is 0.0044534029999994 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba2UInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12979838
_cell_length_b 6.12979838
_cell_length_c 6.12979838
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2UInO6
_chemical_formula_sum 'Ba2 U1 In1 O6'
_cell_volume 162.86342800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
U U2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.75251000 0.24749000 0.24749000 1
O O5 1 0.24749000 0.75251000 0.75251000 1
O O6 1 0.24749000 0.75251000 0.24749000 1
O O7 1 0.75251000 0.24749000 0.75251000 1
O O8 1 0.24749000 0.24749000 0.75251000 1
O O9 1 0.75251000 0.75251000 0.24749000 1
| null | Description: formula is Ba2UInO6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaGaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38957600
_cell_length_b 5.61379500
_cell_length_c 7.23771300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGaO2
_chemical_formula_sum 'Na4 Ga4 O8'
_cell_volume 218.98406214
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.01314500 0.07030100 0.62255700 1
Na Na1 1 0.51314500 0.42969900 0.12255700 1
Na Na2 1 0.51314500 0.92969900 0.37744300 1
Na Na3 1 0.01314500 0.57030100 0.87744300 1
Ga Ga4 1 0.99959200 0.06295200 0.12611600 1
Ga Ga5 1 0.49959200 0.93704800 0.87388400 1
Ga Ga6 1 0.49959200 0.43704800 0.62611600 1
Ga Ga7 1 0.99959200 0.56295200 0.37388400 1
O O8 1 0.15614800 0.45946700 0.58876400 1
O O9 1 0.65614800 0.54053300 0.41123600 1
O O10 1 0.65614800 0.04053300 0.08876400 1
O O11 1 0.15614800 0.95946700 0.91123600 1
O O12 1 0.08061600 0.88507700 0.33689300 1
O O13 1 0.08061600 0.38507700 0.16310700 1
O O14 1 0.58061600 0.61492300 0.83689300 1
O O15 1 0.58061600 0.11492300 0.66310700 1
| null | Description: formula is NaGaO2 e_above_hull is 0.0 and spacegroup is 33. Generate the CIF file for this compound. |
# generated using pymatgen
data_PrFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53827400
_cell_length_b 5.69721700
_cell_length_c 7.90274100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrFeO3
_chemical_formula_sum 'Pr4 Fe4 O12'
_cell_volume 249.35320147
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.01289000 0.94782100 0.75000000 1
Pr Pr1 1 0.51289000 0.55217900 0.25000000 1
Pr Pr2 1 0.48711000 0.44782100 0.75000000 1
Pr Pr3 1 0.98711000 0.05217900 0.25000000 1
Fe Fe4 1 0.00000000 0.50000000 0.50000000 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
Fe Fe6 1 0.50000000 0.00000000 0.00000000 1
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.70626400 0.29394600 0.45181100 1
O O9 1 0.20626400 0.20605400 0.54818900 1
O O10 1 0.79373600 0.79394600 0.04818900 1
O O11 1 0.29373600 0.70605400 0.95181100 1
O O12 1 0.29373600 0.70605400 0.54818900 1
O O13 1 0.79373600 0.79394600 0.45181100 1
O O14 1 0.20626400 0.20605400 0.95181100 1
O O15 1 0.70626400 0.29394600 0.04818900 1
O O16 1 0.09026000 0.47412800 0.25000000 1
O O17 1 0.59026000 0.02587200 0.75000000 1
O O18 1 0.40974000 0.97412800 0.25000000 1
O O19 1 0.90974000 0.52587200 0.75000000 1
| null | Description: formula is PrFeO3 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiBPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33617772
_cell_length_b 9.33617772
_cell_length_c 2.80586200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999802
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBPt3
_chemical_formula_sum 'Li3 B3 Pt9'
_cell_volume 211.80449285
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.36229400 0.00000000 1
Li Li1 1 0.63770600 0.63770600 0.00000000 1
Li Li2 1 0.36229400 0.00000000 0.00000000 1
B B3 1 0.00000000 0.00000000 0.50000000 1
B B4 1 0.66666700 0.33333300 0.00000000 1
B B5 1 0.33333300 0.66666700 0.00000000 1
Pt Pt6 1 0.68165600 0.16533400 0.50000000 1
Pt Pt7 1 0.48367800 0.31834400 0.50000000 1
Pt Pt8 1 0.83466600 0.51632200 0.50000000 1
Pt Pt9 1 0.16533400 0.68165600 0.50000000 1
Pt Pt10 1 0.31834400 0.48367800 0.50000000 1
Pt Pt11 1 0.51632200 0.83466600 0.50000000 1
Pt Pt12 1 0.00000000 0.82266200 0.00000000 1
Pt Pt13 1 0.17733800 0.17733800 0.00000000 1
Pt Pt14 1 0.82266200 0.00000000 0.00000000 1
| null | Description: formula is LiBPt3 e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li3RuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94067600
_cell_length_b 5.13099400
_cell_length_c 5.18208937
_cell_angle_alpha 69.91762702
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3RuO4
_chemical_formula_sum 'Li6 Ru2 O8'
_cell_volume 148.35436403
_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 0.86759000 0.75000000 0.50000000 1
Li Li1 1 0.39102000 0.75000000 0.50000000 1
Li Li2 1 0.62131900 0.75000000 0.00000000 1
Li Li3 1 0.60898000 0.25000000 0.50000000 1
Li Li4 1 0.13241000 0.25000000 0.50000000 1
Li Li5 1 0.37868100 0.25000000 0.00000000 1
Ru Ru6 1 0.85733000 0.25000000 0.00000000 1
Ru Ru7 1 0.14267000 0.75000000 0.00000000 1
O O8 1 0.88677100 0.00487700 0.77308100 1
O O9 1 0.11322900 0.50487700 0.77308100 1
O O10 1 0.36017500 0.51766400 0.24168300 1
O O11 1 0.36017500 0.98233600 0.75831700 1
O O12 1 0.63982500 0.01766400 0.24168300 1
O O13 1 0.63982500 0.48233600 0.75831700 1
O O14 1 0.88677100 0.49512300 0.22691900 1
O O15 1 0.11322900 0.99512300 0.22691900 1
| null | Description: formula is Li3RuO4 e_above_hull is 0.0 and spacegroup is 13. Generate the CIF file for this compound. |
# generated using pymatgen
data_NpCuPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76935100
_cell_length_b 3.76935100
_cell_length_c 8.19025500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpCuPO
_chemical_formula_sum 'Np2 Cu2 P2 O2'
_cell_volume 116.36720005
_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
Np Np0 1 0.00000000 0.50000000 0.34021800 1
Np Np1 1 0.50000000 0.00000000 0.65978200 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
P P4 1 0.00000000 0.50000000 0.82368500 1
P P5 1 0.50000000 0.00000000 0.17631500 1
O O6 1 0.00000000 0.00000000 0.50000000 1
O O7 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is NpCuPO e_above_hull is 0.0 and spacegroup is 129. Generate the CIF file for this compound. |
# generated using pymatgen
data_Th7Fe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68330601
_cell_length_b 9.68330601
_cell_length_c 6.23407600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000007
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th7Fe3
_chemical_formula_sum 'Th14 Fe6'
_cell_volume 506.23251595
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.33333300 0.66666700 0.03085200 1
Th Th1 1 0.66666700 0.33333300 0.53085200 1
Th Th2 1 0.12487600 0.87512400 0.24991400 1
Th Th3 1 0.24975200 0.12487600 0.74991400 1
Th Th4 1 0.87512400 0.75024800 0.74991400 1
Th Th5 1 0.12487600 0.24975200 0.24991400 1
Th Th6 1 0.75024800 0.87512400 0.24991400 1
Th Th7 1 0.87512400 0.12487600 0.74991400 1
Th Th8 1 0.54212700 0.45787300 0.05670800 1
Th Th9 1 0.08425400 0.54212700 0.55670800 1
Th Th10 1 0.45787300 0.91574600 0.55670800 1
Th Th11 1 0.54212700 0.08425400 0.05670800 1
Th Th12 1 0.91574600 0.45787300 0.05670800 1
Th Th13 1 0.45787300 0.54212700 0.55670800 1
Fe Fe14 1 0.81524300 0.18475700 0.29309400 1
Fe Fe15 1 0.63048500 0.81524300 0.79309400 1
Fe Fe16 1 0.18475700 0.36951500 0.79309400 1
Fe Fe17 1 0.81524300 0.63048500 0.29309400 1
Fe Fe18 1 0.36951500 0.18475700 0.29309400 1
Fe Fe19 1 0.18475700 0.81524300 0.79309400 1
| null | Description: formula is Th7Fe3 e_above_hull is 0.0 and spacegroup is 186. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98276822
_cell_length_b 7.98276822
_cell_length_c 7.98276822
_cell_angle_alpha 152.24376693
_cell_angle_beta 152.24376693
_cell_angle_gamma 39.65742823
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(CoAs)2
_chemical_formula_sum 'Cs1 Co2 As2'
_cell_volume 110.12413201
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.33615900 0.33615900 0.00000000 1
As As4 1 0.66384100 0.66384100 0.00000000 1
| null | Description: formula is Cs(CoAs)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr3LaMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51505328
_cell_length_b 5.47914154
_cell_length_c 7.81878405
_cell_angle_alpha 90.58526004
_cell_angle_beta 90.00085081
_cell_angle_gamma 89.94291591
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3LaMn4O12
_chemical_formula_sum 'Sr3 La1 Mn4 O12'
_cell_volume 236.25367751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99987600 0.50007000 0.24996400 1
Sr Sr1 1 0.50096700 0.00000300 0.74996400 1
Sr Sr2 1 0.99703300 0.50000600 0.75004300 1
La La3 1 0.50286500 0.99988400 0.25006000 1
Mn Mn4 1 0.00026100 0.00041500 0.50164900 1
Mn Mn5 1 0.50011500 0.49974800 0.99836600 1
Mn Mn6 1 0.00024100 0.99958900 0.99830100 1
Mn Mn7 1 0.50017700 0.50033800 0.50155800 1
O O8 1 0.72569800 0.22566300 0.51257100 1
O O9 1 0.23495700 0.73512900 0.02504500 1
O O10 1 0.23499600 0.26482800 0.47510500 1
O O11 1 0.72580300 0.77424000 0.98757300 1
O O12 1 0.03730000 0.99996400 0.75000700 1
O O13 1 0.53511000 0.49992700 0.24999300 1
O O14 1 0.76895900 0.73098300 0.51590900 1
O O15 1 0.27458900 0.22540400 0.02605400 1
O O16 1 0.95643500 0.00005200 0.24999500 1
O O17 1 0.46096900 0.50002800 0.74999700 1
O O18 1 0.27461600 0.77465200 0.47390100 1
O O19 1 0.76903600 0.26907600 0.98394600 1
| null | Description: formula is Sr3LaMn4O12 e_above_hull is 0.0562034727208704 and spacegroup is 3. Generate the CIF file for this compound. |
# generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26251000
_cell_length_b 4.26251000
_cell_length_c 8.98031800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_chemical_formula_sum O8
_cell_volume 163.16332141
_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
O O0 1 0.54747100 0.36346100 0.52993000 1
O O1 1 0.45252900 0.63653900 0.02993000 1
O O2 1 0.86346100 0.95252900 0.27993000 1
O O3 1 0.13653900 0.04747100 0.77993000 1
O O4 1 0.63653900 0.45252900 0.97007000 1
O O5 1 0.36346100 0.54747100 0.47007000 1
O O6 1 0.95252900 0.86346100 0.72007000 1
O O7 1 0.04747100 0.13653900 0.22007000 1
| null | Description: formula is O2 e_above_hull is 0.0012722937499995 and spacegroup is 92. Generate the CIF file for this compound. |
# generated using pymatgen
data_RbTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07122000
_cell_length_b 4.07122000
_cell_length_c 4.07122000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTaO3
_chemical_formula_sum 'Rb1 Ta1 O3'
_cell_volume 67.47978871
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.00000000 0.00000000 1
O O3 1 0.00000000 0.50000000 0.00000000 1
O O4 1 0.00000000 0.00000000 0.50000000 1
| null | Description: formula is RbTaO3 e_above_hull is 0.0566622734999988 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li4VO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41238800
_cell_length_b 5.13342600
_cell_length_c 5.54866708
_cell_angle_alpha 63.30732251
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4VO4F
_chemical_formula_sum 'Li8 V2 O8 F2'
_cell_volume 239.52770086
_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 0.52245800 0.57022600 0.11753400 1
Li Li1 1 0.75127700 0.39877900 0.46443500 1
Li Li2 1 0.49592900 0.19221700 0.65152000 1
Li Li3 1 0.04222200 0.25885900 0.42989500 1
Li Li4 1 0.54222200 0.74114100 0.57010500 1
Li Li5 1 0.99592900 0.80778300 0.34848000 1
Li Li6 1 0.25127700 0.60122100 0.53556500 1
Li Li7 1 0.02245800 0.42977400 0.88246600 1
V V8 1 0.21797700 0.87573800 0.88503000 1
V V9 1 0.71797700 0.12426200 0.11497000 1
O O10 1 0.14575200 0.63375200 0.19771700 1
O O11 1 0.70073200 0.77409600 0.15309500 1
O O12 1 0.61289100 0.15129600 0.36388800 1
O O13 1 0.89497500 0.18594700 0.18161200 1
O O14 1 0.39497500 0.81405300 0.81838800 1
O O15 1 0.11289100 0.84870400 0.63611200 1
O O16 1 0.20073200 0.22590400 0.84690500 1
O O17 1 0.64575200 0.36624800 0.80228300 1
F F18 1 0.42752500 0.56251300 0.41820600 1
F F19 1 0.92752500 0.43748700 0.58179400 1
| null | Description: formula is Li4VO4F e_above_hull is 0.065236587500002 and spacegroup is 4. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nd(Ga2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71183773
_cell_length_b 6.71183773
_cell_length_c 6.71183773
_cell_angle_alpha 98.24778924
_cell_angle_beta 98.24778924
_cell_angle_gamma 135.48697779
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Ga2Fe)4
_chemical_formula_sum 'Nd1 Ga8 Fe4'
_cell_volume 196.18319395
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.34055500 0.00000000 0.34055500 1
Ga Ga2 1 0.65944500 0.00000000 0.65944500 1
Ga Ga3 1 0.00000000 0.34055500 0.34055500 1
Ga Ga4 1 0.00000000 0.65944500 0.65944500 1
Ga Ga5 1 0.27620600 0.50000000 0.77620600 1
Ga Ga6 1 0.72379400 0.50000000 0.22379400 1
Ga Ga7 1 0.50000000 0.27620600 0.77620600 1
Ga Ga8 1 0.50000000 0.72379400 0.22379400 1
Fe Fe9 1 0.50000000 0.50000000 0.50000000 1
Fe Fe10 1 0.00000000 0.00000000 0.50000000 1
Fe Fe11 1 0.00000000 0.50000000 0.00000000 1
Fe Fe12 1 0.50000000 0.00000000 0.00000000 1
| null | Description: formula is Nd(Ga2Fe)4 e_above_hull is 0.0394828123626371 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26694500
_cell_length_b 4.26694500
_cell_length_c 4.26694500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaRh3C
_chemical_formula_sum 'La1 Rh3 C1'
_cell_volume 77.68749800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Rh Rh1 1 0.50000000 0.00000000 0.00000000 1
Rh Rh2 1 0.00000000 0.50000000 0.00000000 1
Rh Rh3 1 0.00000000 0.00000000 0.50000000 1
C C4 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is LaRh3C e_above_hull is 0.0477091950000012 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_TmInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49205975
_cell_length_b 7.49205975
_cell_length_c 3.89102600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999781
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmInRh
_chemical_formula_sum 'Tm3 In3 Rh3'
_cell_volume 189.14603371
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.40449000 0.50000000 1
Tm Tm1 1 0.59551000 0.59551000 0.50000000 1
Tm Tm2 1 0.40449000 0.00000000 0.50000000 1
In In3 1 0.25966400 0.25966400 0.00000000 1
In In4 1 0.00000000 0.74033600 0.00000000 1
In In5 1 0.74033600 0.00000000 0.00000000 1
Rh Rh6 1 0.33333300 0.66666700 0.00000000 1
Rh Rh7 1 0.00000000 0.00000000 0.50000000 1
Rh Rh8 1 0.66666700 0.33333300 0.00000000 1
| null | Description: formula is TmInRh e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_CeYRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36908866
_cell_length_b 5.36908866
_cell_length_c 5.36908866
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeYRh4
_chemical_formula_sum 'Ce1 Y1 Rh4'
_cell_volume 109.44268235
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.62515200 0.62515200 0.12454500 1
Rh Rh3 1 0.62515200 0.12454500 0.62515200 1
Rh Rh4 1 0.12454500 0.62515200 0.62515200 1
Rh Rh5 1 0.62515200 0.62515200 0.62515200 1
| null | Description: formula is CeYRh4 e_above_hull is 0.0207582400000001 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_TePtSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95850261
_cell_length_b 3.95850261
_cell_length_c 5.29542300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001023
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePtSe
_chemical_formula_sum 'Te1 Pt1 Se1'
_cell_volume 71.86097677
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.25443700 1
Pt Pt1 1 0.33333300 0.66666700 0.99233200 1
Se Se2 1 0.66666700 0.33333300 0.75323100 1
| null | Description: formula is TePtSe e_above_hull is 0.0185369399999997 and spacegroup is 156. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98018937
_cell_length_b 9.98018937
_cell_length_c 9.98018937
_cell_angle_alpha 152.39855850
_cell_angle_beta 148.90691470
_cell_angle_gamma 42.05335983
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiO2
_chemical_formula_sum 'Li4 Bi4 O8'
_cell_volume 237.29624630
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.24968000 0.99968000 0.75000000 1
Li Li1 1 0.75032000 0.50032000 0.75000000 1
Li Li2 1 0.75032000 0.00032000 0.25000000 1
Li Li3 1 0.24968000 0.49968000 0.25000000 1
Bi Bi4 1 0.32980100 0.09034800 0.23945300 1
Bi Bi5 1 0.67019900 0.90965200 0.76054700 1
Bi Bi6 1 0.14910600 0.40965200 0.73945300 1
Bi Bi7 1 0.85089400 0.59034800 0.26054700 1
O O8 1 0.45255400 0.20183600 0.25071900 1
O O9 1 0.54744600 0.79816400 0.74928100 1
O O10 1 0.04888300 0.29816400 0.75071900 1
O O11 1 0.95111700 0.70183600 0.24928100 1
O O12 1 0.91927600 0.08134100 0.83793600 1
O O13 1 0.08072400 0.91865900 0.16206400 1
O O14 1 0.75659500 0.41865900 0.33793600 1
O O15 1 0.24340500 0.58134100 0.66206400 1
| null | Description: formula is LiBiO2 e_above_hull is 0.0019608087499998 and spacegroup is 72. Generate the CIF file for this compound. |
# generated using pymatgen
data_Hf4NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42549400
_cell_length_b 6.42549400
_cell_length_c 5.24044300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4NiP
_chemical_formula_sum 'Hf8 Ni2 P2'
_cell_volume 216.36202940
_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 0.15762000 0.66209000 0.50000000 1
Hf Hf1 1 0.84238000 0.33791000 0.50000000 1
Hf Hf2 1 0.66209000 0.84238000 0.50000000 1
Hf Hf3 1 0.33791000 0.15762000 0.50000000 1
Hf Hf4 1 0.15762000 0.33791000 0.00000000 1
Hf Hf5 1 0.84238000 0.66209000 0.00000000 1
Hf Hf6 1 0.66209000 0.15762000 0.00000000 1
Hf Hf7 1 0.33791000 0.84238000 0.00000000 1
Ni Ni8 1 0.00000000 0.00000000 0.25000000 1
Ni Ni9 1 0.00000000 0.00000000 0.75000000 1
P P10 1 0.50000000 0.50000000 0.25000000 1
P P11 1 0.50000000 0.50000000 0.75000000 1
| null | Description: formula is Hf4NiP e_above_hull is 0.0570446145833329 and spacegroup is 124. Generate the CIF file for this compound. |
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