output
stringlengths 692
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⌀ | instruction
float64 | input
stringlengths 102
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# generated using pymatgen
data_GaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64157234
_cell_length_b 5.64157234
_cell_length_c 5.64157261
_cell_angle_alpha 59.33723539
_cell_angle_beta 59.33723539
_cell_angle_gamma 59.33722595
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaBiO3
_chemical_formula_sum 'Ga2 Bi2 O6'
_cell_volume 125.04979165
_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 0.48905600 0.48905600 0.48905600 1
Ga Ga1 1 0.98905600 0.98905600 0.98905600 1
Bi Bi2 1 0.21356900 0.21356900 0.21356900 1
Bi Bi3 1 0.71356900 0.71356900 0.71356900 1
O O4 1 0.27389100 0.81761400 0.67876700 1
O O5 1 0.81761400 0.67876700 0.27389100 1
O O6 1 0.67876700 0.27389100 0.81761400 1
O O7 1 0.31761400 0.77389100 0.17876700 1
O O8 1 0.17876700 0.31761400 0.77389100 1
O O9 1 0.77389100 0.17876700 0.31761400 1
| null | Description: formula is GaBiO3 e_above_hull is 0.0511125475000007 and spacegroup is 161. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cr3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48768064
_cell_length_b 5.48768064
_cell_length_c 5.48768050
_cell_angle_alpha 50.95083713
_cell_angle_beta 50.95083713
_cell_angle_gamma 50.95083296
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3N2
_chemical_formula_sum 'Cr6 N4'
_cell_volume 91.92532406
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.75000000 0.42467000 0.07533000 1
Cr Cr1 1 0.07533000 0.75000000 0.42467000 1
Cr Cr2 1 0.42467000 0.07533000 0.75000000 1
Cr Cr3 1 0.57533000 0.92467000 0.25000000 1
Cr Cr4 1 0.25000000 0.57533000 0.92467000 1
Cr Cr5 1 0.92467000 0.25000000 0.57533000 1
N N6 1 0.34064400 0.34064400 0.34064400 1
N N7 1 0.84064400 0.84064400 0.84064400 1
N N8 1 0.65935600 0.65935600 0.65935600 1
N N9 1 0.15935600 0.15935600 0.15935600 1
| null | Description: formula is Cr3N2 e_above_hull is 0.0322115823333284 and spacegroup is 167. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaSrHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83723860
_cell_length_b 5.83723860
_cell_length_c 5.83723860
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrHg2
_chemical_formula_sum 'Ba1 Sr1 Hg2'
_cell_volume 140.63950850
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is BaSrHg2 e_above_hull is 0.0163076324999997 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_MnAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80449500
_cell_length_b 2.80449500
_cell_length_c 6.40694500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAl2Ni
_chemical_formula_sum 'Mn1 Al2 Ni1'
_cell_volume 50.39185387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.73593800 1
Al Al2 1 0.00000000 0.00000000 0.26406200 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is MnAl2Ni e_above_hull is 0.0 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34376400
_cell_length_b 3.16464100
_cell_length_c 4.40773884
_cell_angle_alpha 88.34043171
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb
_chemical_formula_sum Sb2
_cell_volume 60.56536267
_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
Sb Sb0 1 0.75000000 0.04335200 0.76353500 1
Sb Sb1 1 0.25000000 0.95664800 0.23646500 1
| null | Description: formula is Sb e_above_hull is 0.0588853099999999 and spacegroup is 11. Generate the CIF file for this compound. |
# generated using pymatgen
data_V2Co9W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73741210
_cell_length_b 6.73741210
_cell_length_c 6.73741222
_cell_angle_alpha 43.69409715
_cell_angle_beta 43.69409715
_cell_angle_gamma 43.69409535
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Co9W
_chemical_formula_sum 'V2 Co9 W1'
_cell_volume 132.47503700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.78191100 0.78191100 0.78191100 1
V V1 1 0.99973100 0.99973100 0.99973100 1
Co Co2 1 0.28159100 0.76598400 0.28159100 1
Co Co3 1 0.76598400 0.28159100 0.28159100 1
Co Co4 1 0.28159100 0.28159100 0.76598400 1
Co Co5 1 0.71840500 0.23082700 0.71840500 1
Co Co6 1 0.23082700 0.71840500 0.71840500 1
Co Co7 1 0.71840500 0.71840500 0.23082700 1
Co Co8 1 0.99728500 0.50247300 0.50247300 1
Co Co9 1 0.50247300 0.50247300 0.99728500 1
Co Co10 1 0.50247300 0.99728500 0.50247300 1
W W11 1 0.21932500 0.21932500 0.21932500 1
| null | Description: formula is V2Co9W e_above_hull is 0.0078594930555535 and spacegroup is 160. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mg2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81793145
_cell_length_b 4.81793145
_cell_length_c 4.81793145
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2AgHg
_chemical_formula_sum 'Mg2 Ag1 Hg1'
_cell_volume 79.08003482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Mg2AgHg e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiLa4CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03221085
_cell_length_b 7.03221085
_cell_length_c 7.56149593
_cell_angle_alpha 74.43248294
_cell_angle_beta 74.43248294
_cell_angle_gamma 31.48770029
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa4CuO8
_chemical_formula_sum 'Li1 La4 Cu1 O8'
_cell_volume 187.56382342
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.36150700 0.36150700 0.30979700 1
La La2 1 0.36429000 0.36429000 0.82681500 1
La La3 1 0.63849300 0.63849300 0.69020300 1
La La4 1 0.63571000 0.63571000 0.17318500 1
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.99893300 0.99893300 0.25932400 1
O O7 1 0.00106700 0.00106700 0.74067600 1
O O8 1 0.50000000 0.50000000 0.00000000 1
O O9 1 0.50000000 0.50000000 0.50000000 1
O O10 1 0.18063300 0.18063300 0.40845300 1
O O11 1 0.18162700 0.18162700 0.91010200 1
O O12 1 0.81936700 0.81936700 0.59154700 1
O O13 1 0.81837300 0.81837300 0.08989800 1
| null | Description: formula is LiLa4CuO8 e_above_hull is 0.0466713201785697 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_CrCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60066500
_cell_length_b 5.75563000
_cell_length_c 6.71716100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCoSi
_chemical_formula_sum 'Cr4 Co4 Si4'
_cell_volume 139.20708601
_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
Cr Cr0 1 0.25000000 0.02608400 0.32161600 1
Cr Cr1 1 0.25000000 0.52608400 0.17838400 1
Cr Cr2 1 0.75000000 0.97391600 0.67838400 1
Cr Cr3 1 0.75000000 0.47391600 0.82161600 1
Co Co4 1 0.25000000 0.14553800 0.94225200 1
Co Co5 1 0.25000000 0.64553800 0.55774800 1
Co Co6 1 0.75000000 0.85446200 0.05774800 1
Co Co7 1 0.75000000 0.35446200 0.44225200 1
Si Si8 1 0.25000000 0.26062700 0.62482400 1
Si Si9 1 0.25000000 0.76062700 0.87517600 1
Si Si10 1 0.75000000 0.73937300 0.37517600 1
Si Si11 1 0.75000000 0.23937300 0.12482400 1
| null | Description: formula is CrCoSi e_above_hull is 0.0798146583333343 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Na2Zn3GeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58291030
_cell_length_b 8.58291030
_cell_length_c 7.17896092
_cell_angle_alpha 65.50587103
_cell_angle_beta 65.50587103
_cell_angle_gamma 27.85161106
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Zn3GeAs4
_chemical_formula_sum 'Na2 Zn3 Ge1 As4'
_cell_volume 223.39434934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50828800 0.50828800 0.49233300 1
Na Na1 1 0.00420200 0.00420200 0.99414600 1
Zn Zn2 1 0.80264200 0.80264200 0.51840900 1
Zn Zn3 1 0.67249600 0.67249600 0.97860600 1
Zn Zn4 1 0.18102300 0.18102300 0.49969300 1
Ge Ge5 1 0.31339000 0.31339000 0.03038400 1
As As6 1 0.62797200 0.62797200 0.69941000 1
As As7 1 0.14720200 0.14720200 0.19008400 1
As As8 1 0.37016300 0.37016300 0.30156800 1
As As9 1 0.86673700 0.86673700 0.79536700 1
| null | Description: formula is Na2Zn3GeAs4 e_above_hull is 0.0426017735000012 and spacegroup is 8. Generate the CIF file for this compound. |
# generated using pymatgen
data_Zr4NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48255900
_cell_length_b 6.48255900
_cell_length_c 5.35538400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4NiP
_chemical_formula_sum 'Zr8 Ni2 P2'
_cell_volume 225.05236077
_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 0.16146000 0.66160700 0.50000000 1
Zr Zr1 1 0.83854000 0.33839300 0.50000000 1
Zr Zr2 1 0.66160700 0.83854000 0.50000000 1
Zr Zr3 1 0.33839300 0.16146000 0.50000000 1
Zr Zr4 1 0.16146000 0.33839300 0.00000000 1
Zr Zr5 1 0.83854000 0.66160700 0.00000000 1
Zr Zr6 1 0.66160700 0.16146000 0.00000000 1
Zr Zr7 1 0.33839300 0.83854000 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 Zr4NiP e_above_hull is 0.0742032112499995 and spacegroup is 124. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaSrMgTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74800880
_cell_length_b 5.74800880
_cell_length_c 5.74800880
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrMgTeO6
_chemical_formula_sum 'Ba1 Sr1 Mg1 Te1 O6'
_cell_volume 134.28802140
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74015500 0.74015500 0.25984500 1
O O5 1 0.25984500 0.74015500 0.25984500 1
O O6 1 0.74015500 0.25984500 0.25984500 1
O O7 1 0.25984500 0.25984500 0.74015500 1
O O8 1 0.74015500 0.25984500 0.74015500 1
O O9 1 0.25984500 0.74015500 0.74015500 1
| null | Description: formula is BaSrMgTeO6 e_above_hull is 0.0071893136666671 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_La2MgIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71753800
_cell_length_b 5.59841100
_cell_length_c 9.72872952
_cell_angle_alpha 54.94272960
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgIrO6
_chemical_formula_sum 'La4 Mg2 Ir2 O12'
_cell_volume 254.91195397
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.54856200 0.73826300 0.75078200 1
La La1 1 0.04856200 0.26173700 0.74921800 1
La La2 1 0.95143800 0.73826300 0.25078200 1
La La3 1 0.45143800 0.26173700 0.24921800 1
Mg Mg4 1 0.50000000 0.50000000 0.50000000 1
Mg Mg5 1 0.00000000 0.50000000 0.00000000 1
Ir Ir6 1 0.50000000 0.00000000 0.00000000 1
Ir Ir7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.52292200 0.83910000 0.24810400 1
O O9 1 0.02292200 0.16090000 0.25189600 1
O O10 1 0.47707800 0.16090000 0.75189600 1
O O11 1 0.97707800 0.83910000 0.74810400 1
O O12 1 0.79426300 0.66120800 0.54701900 1
O O13 1 0.29426300 0.33879200 0.95298100 1
O O14 1 0.20573700 0.33879200 0.45298100 1
O O15 1 0.70573700 0.66120800 0.04701900 1
O O16 1 0.21099500 0.75070700 0.04718200 1
O O17 1 0.71099500 0.24929300 0.45281800 1
O O18 1 0.78900500 0.24929300 0.95281800 1
O O19 1 0.28900500 0.75070700 0.54718200 1
| null | Description: formula is La2MgIrO6 e_above_hull is 0.0 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_YBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16586678
_cell_length_b 6.16586678
_cell_length_c 6.16586669
_cell_angle_alpha 58.51184125
_cell_angle_beta 58.51184125
_cell_angle_gamma 58.51183334
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBiO3
_chemical_formula_sum 'Y2 Bi2 O6'
_cell_volume 160.11286608
_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 0.77654400 0.77654400 0.77654400 1
Y Y1 1 0.27654400 0.27654400 0.27654400 1
Bi Bi2 1 0.99023200 0.99023200 0.99023200 1
Bi Bi3 1 0.49023200 0.49023200 0.49023200 1
O O4 1 0.14786300 0.59067900 0.91627100 1
O O5 1 0.09067900 0.64786300 0.41627100 1
O O6 1 0.41627100 0.09067900 0.64786300 1
O O7 1 0.91627100 0.14786300 0.59067900 1
O O8 1 0.59067900 0.91627100 0.14786300 1
O O9 1 0.64786300 0.41627100 0.09067900 1
| null | Description: formula is YBiO3 e_above_hull is 0.0330222238750002 and spacegroup is 161. Generate the CIF file for this compound. |
# generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09889781
_cell_length_b 6.09889781
_cell_length_c 6.09889781
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce2 Mg4'
_cell_volume 160.41281948
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.62500000 0.62500000 0.62500000 1
Mg Mg3 1 0.12500000 0.62500000 0.62500000 1
Mg Mg4 1 0.62500000 0.12500000 0.62500000 1
Mg Mg5 1 0.62500000 0.62500000 0.12500000 1
| null | Description: formula is CeMg2 e_above_hull is 0.0436365183333324 and spacegroup is 227. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62207500
_cell_length_b 3.62207500
_cell_length_c 3.62207500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAu
_chemical_formula_sum 'Tb1 Au1'
_cell_volume 47.51954966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is TbAu e_above_hull is 0.0208389674999995 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2Mn3Cr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80314500
_cell_length_b 5.11705400
_cell_length_c 5.25815481
_cell_angle_alpha 70.90137648
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3Cr3O12
_chemical_formula_sum 'Li2 Mn3 Cr3 O12'
_cell_volume 223.82220294
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.00000000 1
Li Li1 1 0.00000000 0.50000000 0.00000000 1
Mn Mn2 1 0.33177700 0.00000000 0.50000000 1
Mn Mn3 1 0.66822300 0.00000000 0.50000000 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
Cr Cr5 1 0.50000000 0.50000000 0.50000000 1
Cr Cr6 1 0.82889100 0.50000000 0.50000000 1
Cr Cr7 1 0.17110900 0.50000000 0.50000000 1
O O8 1 0.50000000 0.78094700 0.70257000 1
O O9 1 0.83685700 0.76890700 0.70252400 1
O O10 1 0.16314300 0.76890700 0.70252400 1
O O11 1 0.33515600 0.25307100 0.70293500 1
O O12 1 0.66484400 0.25307100 0.70293500 1
O O13 1 0.00000000 0.27124700 0.69260100 1
O O14 1 0.33515600 0.74692900 0.29706500 1
O O15 1 0.66484400 0.74692900 0.29706500 1
O O16 1 0.00000000 0.72875300 0.30739900 1
O O17 1 0.50000000 0.21905300 0.29743000 1
O O18 1 0.83685700 0.23109300 0.29747600 1
O O19 1 0.16314300 0.23109300 0.29747600 1
| null | Description: formula is Li2Mn3Cr3O12 e_above_hull is 0.0749433638749987 and spacegroup is 10. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiTiV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02463457
_cell_length_b 12.54719310
_cell_length_c 6.02511660
_cell_angle_alpha 102.82076524
_cell_angle_beta 89.97221962
_cell_angle_gamma 90.01686328
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiV2O6
_chemical_formula_sum 'Li2 Ti2 V4 O12'
_cell_volume 222.95655124
_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 0.49810400 0.16709100 0.83421500 1
Li Li1 1 0.99810600 0.66707100 0.83411100 1
Ti Ti2 1 0.00032400 0.34945100 0.63122700 1
Ti Ti3 1 0.50028100 0.84955200 0.63130500 1
V V4 1 0.00054500 0.98691800 0.02638100 1
V V5 1 0.49987000 0.16242500 0.33808700 1
V V6 1 0.50052300 0.48686300 0.02638100 1
V V7 1 0.99985600 0.66266400 0.33790700 1
O O8 1 0.00076900 0.49676000 0.79595700 1
O O9 1 0.50078200 0.99677400 0.79594100 1
O O10 1 0.50029400 0.33384100 0.43381400 1
O O11 1 0.00043800 0.83394200 0.43385400 1
O O12 1 0.99993000 0.14663200 0.09749000 1
O O13 1 0.49993200 0.64666600 0.09749300 1
O O14 1 0.50017200 0.34060300 0.87362300 1
O O15 1 0.00011000 0.84060400 0.87369700 1
O O16 1 0.99975400 0.18457900 0.57358800 1
O O17 1 0.49980400 0.68456300 0.57335900 1
O O18 1 0.50019400 0.99758200 0.23379800 1
O O19 1 0.00020900 0.49755400 0.23373100 1
| null | Description: formula is LiTiV2O6 e_above_hull is 0.0720446766250013 and spacegroup is 8. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ag5P(S2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45252596
_cell_length_b 6.45252596
_cell_length_c 7.48753600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.21661694
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag5P(S2Cl)2
_chemical_formula_sum 'Ag5 P1 S4 Cl2'
_cell_volume 266.60803775
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32011200 0.93816600 0.78127500 1
Ag Ag1 1 0.59532000 0.59532000 0.50000000 1
Ag Ag2 1 0.32011200 0.93816600 0.21872600 1
Ag Ag3 1 0.93816600 0.32011200 0.21872600 1
Ag Ag4 1 0.93816600 0.32011200 0.78127400 1
P P5 1 0.53888300 0.53888300 0.00000000 1
S S6 1 0.34997800 0.34997800 0.77218900 1
S S7 1 0.34997800 0.34997800 0.22781100 1
S S8 1 0.88526600 0.58930500 0.00000000 1
S S9 1 0.58930500 0.88526600 0.00000000 1
Cl Cl10 1 0.71200600 0.05651900 0.50000000 1
Cl Cl11 1 0.05651900 0.71200600 0.50000000 1
| null | Description: formula is Ag5P(S2Cl)2 e_above_hull is 0.0 and spacegroup is 38. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ce(Tl3Te2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07549600
_cell_length_b 9.07549600
_cell_length_c 9.37207720
_cell_angle_alpha 118.95859564
_cell_angle_beta 118.95858866
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Tl3Te2)3
_chemical_formula_sum 'Ce1 Tl9 Te6'
_cell_volume 562.57824607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1
Tl Tl2 1 0.79604000 0.31459200 0.31432100 1
Tl Tl3 1 0.51828100 0.99972900 0.31432100 1
Tl Tl4 1 0.99972900 0.79604000 0.31432100 1
Tl Tl5 1 0.31459200 0.51828100 0.31432100 1
Tl Tl6 1 0.20396000 0.68540800 0.68567900 1
Tl Tl7 1 0.48171900 0.00027100 0.68567900 1
Tl Tl8 1 0.00027100 0.20396000 0.68567900 1
Tl Tl9 1 0.68540800 0.48171900 0.68567900 1
Te Te10 1 0.23735800 0.23735800 0.47471500 1
Te Te11 1 0.76264200 0.76264200 0.52528500 1
Te Te12 1 0.84850900 0.32502500 0.00000000 1
Te Te13 1 0.15149100 0.67497500 0.00000000 1
Te Te14 1 0.67497500 0.84850900 0.00000000 1
Te Te15 1 0.32502500 0.15149100 0.00000000 1
| null | Description: formula is Ce(Tl3Te2)3 e_above_hull is 0.0312818831912879 and spacegroup is 87. Generate the CIF file for this compound. |
# generated using pymatgen
data_He
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71543415
_cell_length_b 2.71543415
_cell_length_c 2.47123400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000367
_symmetry_Int_Tables_number 1
_chemical_formula_structural He
_chemical_formula_sum He1
_cell_volume 15.78058276
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
He He0 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is He e_above_hull is 0.00378677 and spacegroup is 191. Generate the CIF file for this compound. |
# generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92475875
_cell_length_b 3.92475875
_cell_length_c 25.30956600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001268
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InS2)2
_chemical_formula_sum 'Zn2 In4 S8'
_cell_volume 337.63013894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.91188900 1
Zn Zn1 1 0.00000000 0.00000000 0.41188900 1
In In2 1 0.66666700 0.33333300 0.59735500 1
In In3 1 0.33333300 0.66666700 0.09735500 1
In In4 1 0.33333300 0.66666700 0.75556200 1
In In5 1 0.66666700 0.33333300 0.25556200 1
S S6 1 0.33333300 0.66666700 0.93172300 1
S S7 1 0.66666700 0.33333300 0.43172300 1
S S8 1 0.66666700 0.33333300 0.69435800 1
S S9 1 0.00000000 0.00000000 0.80514000 1
S S10 1 0.00000000 0.00000000 0.05447300 1
S S11 1 0.33333300 0.66666700 0.19435800 1
S S12 1 0.00000000 0.00000000 0.30514000 1
S S13 1 0.00000000 0.00000000 0.55447300 1
| null | Description: formula is Zn(InS2)2 e_above_hull is 0.0593752385714294 and spacegroup is 186. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2PbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02035996
_cell_length_b 7.02035996
_cell_length_c 6.21160200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.50227445
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PbO3
_chemical_formula_sum 'Cs4 Pb2 O6'
_cell_volume 284.83509146
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.80785300 0.48264800 0.25404800 1
Cs Cs1 1 0.51735200 0.19214700 0.75404900 1
Cs Cs2 1 0.19214700 0.51735200 0.75404900 1
Cs Cs3 1 0.48264800 0.80785300 0.25404900 1
Pb Pb4 1 0.91216000 0.91216000 0.73480300 1
Pb Pb5 1 0.08784000 0.08784000 0.23480300 1
O O6 1 0.65185600 0.65185600 0.69037900 1
O O7 1 0.34814400 0.34814400 0.19037900 1
O O8 1 0.10906800 0.86135700 0.99186100 1
O O9 1 0.89093200 0.13864300 0.49186100 1
O O10 1 0.86135700 0.10906800 0.99186100 1
O O11 1 0.13864300 0.89093200 0.49186100 1
| null | Description: formula is Cs2PbO3 e_above_hull is 0.0 and spacegroup is 36. Generate the CIF file for this compound. |
# generated using pymatgen
data_NiAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23260319
_cell_length_b 7.23260319
_cell_length_c 7.23260333
_cell_angle_alpha 29.15958771
_cell_angle_beta 29.15958771
_cell_angle_gamma 29.15958416
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAgSe2
_chemical_formula_sum 'Ni1 Ag1 Se2'
_cell_volume 79.46382986
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99714100 0.99714100 0.99714100 1
Ag Ag1 1 0.14892800 0.14892800 0.14892800 1
Se Se2 1 0.27231900 0.27231900 0.27231900 1
Se Se3 1 0.72561200 0.72561200 0.72561200 1
| null | Description: formula is NiAgSe2 e_above_hull is 0.0772537634374987 and spacegroup is 160. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb2NbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25515689
_cell_length_b 7.25515689
_cell_length_c 7.25515689
_cell_angle_alpha 118.97844984
_cell_angle_beta 118.97844984
_cell_angle_gamma 91.77867529
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NbCl6
_chemical_formula_sum 'Rb2 Nb1 Cl6'
_cell_volume 274.06502752
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.50000000 1
Rb Rb1 1 0.25000000 0.75000000 0.50000000 1
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.24077600 0.24077600 0.00000000 1
Cl Cl4 1 0.75922400 0.75922400 0.00000000 1
Cl Cl5 1 0.76528000 0.23472000 0.00000000 1
Cl Cl6 1 0.76528000 0.76528000 0.53056000 1
Cl Cl7 1 0.23472000 0.76528000 0.00000000 1
Cl Cl8 1 0.23472000 0.23472000 0.46944000 1
| null | Description: formula is Rb2NbCl6 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ce4UC10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73153400
_cell_length_b 6.23027500
_cell_length_c 9.95741253
_cell_angle_alpha 108.23082958
_cell_angle_beta 100.79960723
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4UC10
_chemical_formula_sum 'Ce4 U1 C10'
_cell_volume 215.55356422
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59640100 0.59640100 0.19280200 1
Ce Ce1 1 0.19500100 0.19500100 0.39000200 1
Ce Ce2 1 0.80499900 0.80499900 0.60999800 1
Ce Ce3 1 0.40359900 0.40359900 0.80719800 1
U U4 1 0.00000000 0.00000000 0.00000000 1
C C5 1 0.40583400 0.79819100 0.81166800 1
C C6 1 0.20063300 0.59637200 0.40126500 1
C C7 1 0.00000000 0.39111700 0.00000000 1
C C8 1 0.79936700 0.19510700 0.59873400 1
C C9 1 0.59416600 0.98652300 0.18833200 1
C C10 1 0.79936700 0.40362800 0.59873400 1
C C11 1 0.59416600 0.20180900 0.18833200 1
C C12 1 0.40583400 0.01347700 0.81166800 1
C C13 1 0.20063300 0.80489300 0.40126500 1
C C14 1 0.00000000 0.60888300 0.00000000 1
| null | Description: formula is Ce4UC10 e_above_hull is 0.0727746706666643 and spacegroup is 71. Generate the CIF file for this compound. |
# generated using pymatgen
data_CaMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50477500
_cell_length_b 5.73031556
_cell_length_c 7.98621926
_cell_angle_alpha 89.80294805
_cell_angle_beta 89.89011788
_cell_angle_gamma 89.27278409
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMoO3
_chemical_formula_sum 'Ca4 Mo4 O12'
_cell_volume 251.89585819
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00990000 0.04819300 0.75174400 1
Ca Ca1 1 0.51381700 0.44420700 0.24938700 1
Ca Ca2 1 0.48618300 0.55579300 0.75061300 1
Ca Ca3 1 0.99010000 0.95180700 0.24825600 1
Mo Mo4 1 0.50000000 0.00000000 0.00000000 1
Mo Mo5 1 0.00000000 0.50000000 0.00000000 1
Mo Mo6 1 0.00000000 0.50000000 0.50000000 1
Mo Mo7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.28847300 0.30973500 0.54775300 1
O O9 1 0.81007400 0.20899400 0.44318600 1
O O10 1 0.19339200 0.79377900 0.94759800 1
O O11 1 0.69847800 0.69989900 0.05612600 1
O O12 1 0.71152700 0.69026500 0.45224700 1
O O13 1 0.18992600 0.79100600 0.55681400 1
O O14 1 0.80660800 0.20622100 0.05240200 1
O O15 1 0.30152200 0.30010100 0.94387400 1
O O16 1 0.89804600 0.45826100 0.74471300 1
O O17 1 0.39842200 0.03986800 0.24296400 1
O O18 1 0.60157800 0.96013200 0.75703600 1
O O19 1 0.10195400 0.54173900 0.25528700 1
| null | Description: formula is CaMoO3 e_above_hull is 0.0096948094999991 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_HoI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.75706751
_cell_length_b 11.75706751
_cell_length_c 3.97806700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999726
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoI3
_chemical_formula_sum 'Ho2 I6'
_cell_volume 476.21246744
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.33333300 0.66666700 0.75000000 1
Ho Ho1 1 0.66666700 0.33333300 0.25000000 1
I I2 1 0.21987800 0.43975600 0.25000000 1
I I3 1 0.56024400 0.78012200 0.25000000 1
I I4 1 0.21987800 0.78012200 0.25000000 1
I I5 1 0.78012200 0.56024400 0.75000000 1
I I6 1 0.43975600 0.21987800 0.75000000 1
I I7 1 0.78012200 0.21987800 0.75000000 1
| null | Description: formula is HoI3 e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_TiZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55869621
_cell_length_b 4.55869621
_cell_length_c 4.55869621
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZnAu2
_chemical_formula_sum 'Ti1 Zn1 Au2'
_cell_volume 66.98953397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is TiZnAu2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li3MnCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32100753
_cell_length_b 10.32099945
_cell_length_c 14.60925249
_cell_angle_alpha 19.32594088
_cell_angle_beta 19.32589881
_cell_angle_gamma 33.30940721
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnCr3O8
_chemical_formula_sum 'Li3 Mn1 Cr3 O8'
_cell_volume 147.60655655
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000200 0.50000100 0.49999800 1
Li Li1 1 0.50000200 0.00000200 0.49999800 1
Li Li2 1 0.50000200 0.50000100 0.49999800 1
Mn Mn3 1 0.00000100 0.99999100 0.00000700 1
Cr Cr4 1 0.00000200 0.49999700 0.00000100 1
Cr Cr5 1 0.49999400 0.00000200 0.00000400 1
Cr Cr6 1 0.49998300 0.50000500 0.00000700 1
O O7 1 0.99999500 0.99999100 0.25915200 1
O O8 1 0.99998000 0.52251800 0.24670200 1
O O9 1 0.52251900 0.99997800 0.24670300 1
O O10 1 0.00001100 0.00000900 0.74084400 1
O O11 1 0.47745900 0.47745600 0.29175700 1
O O12 1 0.00002500 0.47748600 0.75329100 1
O O13 1 0.47748600 0.00002400 0.75329200 1
O O14 1 0.52253900 0.52254000 0.70824700 1
| null | Description: formula is Li3MnCr3O8 e_above_hull is 0.0171462906666644 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_La3NbSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57406071
_cell_length_b 9.57406071
_cell_length_c 6.32487400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000492
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3NbSb5
_chemical_formula_sum 'La6 Nb2 Sb10'
_cell_volume 502.08222058
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.61900900 0.00000000 0.75000000 1
La La1 1 0.38099100 0.00000000 0.25000000 1
La La2 1 0.00000000 0.61900900 0.75000000 1
La La3 1 0.00000000 0.38099100 0.25000000 1
La La4 1 0.38099100 0.38099100 0.75000000 1
La La5 1 0.61900900 0.61900900 0.25000000 1
Nb Nb6 1 0.00000000 0.00000000 0.50000000 1
Nb Nb7 1 0.00000000 0.00000000 0.00000000 1
Sb Sb8 1 0.25580200 0.00000000 0.75000000 1
Sb Sb9 1 0.74419800 0.00000000 0.25000000 1
Sb Sb10 1 0.00000000 0.25580200 0.75000000 1
Sb Sb11 1 0.00000000 0.74419800 0.25000000 1
Sb Sb12 1 0.74419800 0.74419800 0.75000000 1
Sb Sb13 1 0.25580200 0.25580200 0.25000000 1
Sb Sb14 1 0.33333300 0.66666700 0.50000000 1
Sb Sb15 1 0.66666700 0.33333300 0.50000000 1
Sb Sb16 1 0.66666700 0.33333300 0.00000000 1
Sb Sb17 1 0.33333300 0.66666700 0.00000000 1
| null | Description: formula is La3NbSb5 e_above_hull is 0.0166493599999988 and spacegroup is 193. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ce2SmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38780885
_cell_length_b 7.38780885
_cell_length_c 7.38780885
_cell_angle_alpha 109.69740010
_cell_angle_beta 109.69740010
_cell_angle_gamma 109.01980260
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2SmS4
_chemical_formula_sum 'Ce4 Sm2 S8'
_cell_volume 310.38795497
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.87500000 0.49907300 0.12407300 1
Ce Ce1 1 0.24907300 0.12500000 0.62407300 1
Ce Ce2 1 0.37500000 0.75092700 0.87592700 1
Ce Ce3 1 0.50092700 0.62500000 0.37592700 1
Sm Sm4 1 0.75000000 0.25000000 0.50000000 1
Sm Sm5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.62865400 0.02773700 0.75047400 1
S S7 1 0.62818000 0.52726300 0.74952600 1
S S8 1 0.77773700 0.87865400 0.25047400 1
S S9 1 0.97226300 0.72273700 0.60091800 1
S S10 1 0.27726300 0.87818000 0.24952600 1
S S11 1 0.12134600 0.37182000 0.89908200 1
S S12 1 0.12182000 0.37134600 0.39908200 1
S S13 1 0.47273700 0.22226300 0.10091800 1
| null | Description: formula is Ce2SmS4 e_above_hull is 0.0250877708928598 and spacegroup is 122. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li4SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89020178
_cell_length_b 6.89020178
_cell_length_c 8.00181700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 97.97963869
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4SbS4
_chemical_formula_sum 'Li8 Sb2 S8'
_cell_volume 376.20705295
_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 0.84256000 0.15744000 0.50000000 1
Li Li1 1 0.84256000 0.15744000 0.00000000 1
Li Li2 1 0.41760800 0.11520400 0.75000000 1
Li Li3 1 0.88479600 0.58239200 0.25000000 1
Li Li4 1 0.58239200 0.88479600 0.25000000 1
Li Li5 1 0.11520400 0.41760800 0.75000000 1
Li Li6 1 0.15744000 0.84256000 0.00000000 1
Li Li7 1 0.15744000 0.84256000 0.50000000 1
Sb Sb8 1 0.64640900 0.64640900 0.75000000 1
Sb Sb9 1 0.35359100 0.35359100 0.25000000 1
S S10 1 0.69224100 0.24966800 0.25000000 1
S S11 1 0.75033200 0.30775900 0.75000000 1
S S12 1 0.79640900 0.79640900 0.00915000 1
S S13 1 0.20359100 0.20359100 0.50915000 1
S S14 1 0.79640900 0.79640900 0.49085000 1
S S15 1 0.20359100 0.20359100 0.99085000 1
S S16 1 0.30775900 0.75033200 0.75000000 1
S S17 1 0.24966800 0.69224100 0.25000000 1
| null | Description: formula is Li4SbS4 e_above_hull is 0.0733748280555559 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_YbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26092122
_cell_length_b 5.26092122
_cell_length_c 5.26092122
_cell_angle_alpha 138.24349259
_cell_angle_beta 138.24349259
_cell_angle_gamma 60.53028239
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAu2
_chemical_formula_sum 'Yb1 Au2'
_cell_volume 63.89169702
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.66470900 0.66470900 0.00000000 1
Au Au2 1 0.33529100 0.33529100 0.00000000 1
| null | Description: formula is YbAu2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Be2CoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85567650
_cell_length_b 3.85567650
_cell_length_c 3.85567650
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2CoPt
_chemical_formula_sum 'Be2 Co1 Pt1'
_cell_volume 40.53094857
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.25000000 0.25000000 0.25000000 1
Be Be1 1 0.75000000 0.75000000 0.75000000 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Be2CoPt e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Na6S2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91765534
_cell_length_b 6.91765534
_cell_length_c 6.91765534
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6S2O9
_chemical_formula_sum 'Na6 S2 O9'
_cell_volume 234.07862771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76429600 0.23570400 0.23570400 1
Na Na1 1 0.23570400 0.76429600 0.23570400 1
Na Na2 1 0.76429600 0.23570400 0.76429600 1
Na Na3 1 0.23570400 0.23570400 0.76429600 1
Na Na4 1 0.76429600 0.76429600 0.23570400 1
Na Na5 1 0.23570400 0.76429600 0.76429600 1
S S6 1 0.25000000 0.25000000 0.25000000 1
S S7 1 0.75000000 0.75000000 0.75000000 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.33820800 0.33820800 0.98537600 1
O O10 1 0.66179200 0.01462400 0.66179200 1
O O11 1 0.66179200 0.66179200 0.66179200 1
O O12 1 0.01462400 0.66179200 0.66179200 1
O O13 1 0.98537600 0.33820800 0.33820800 1
O O14 1 0.33820800 0.98537600 0.33820800 1
O O15 1 0.33820800 0.33820800 0.33820800 1
O O16 1 0.66179200 0.66179200 0.01462400 1
| null | Description: formula is Na6S2O9 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54913902
_cell_length_b 7.54913902
_cell_length_c 4.64241700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.43353819
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn2
_chemical_formula_sum 'Mg2 Zn4'
_cell_volume 101.52964698
_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 0.43838100 0.56161900 0.25000000 1
Mg Mg1 1 0.56161900 0.43838100 0.75000000 1
Zn Zn2 1 0.11727100 0.88272900 0.25000000 1
Zn Zn3 1 0.77238900 0.22761100 0.25000000 1
Zn Zn4 1 0.22761100 0.77238900 0.75000000 1
Zn Zn5 1 0.88272900 0.11727100 0.75000000 1
| null | Description: formula is MgZn2 e_above_hull is 0.0732788216666668 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_ScAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15791181
_cell_length_b 5.15791181
_cell_length_c 5.15791181
_cell_angle_alpha 99.17275776
_cell_angle_beta 99.17275776
_cell_angle_gamma 132.93563663
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAg4
_chemical_formula_sum 'Sc1 Ag4'
_cell_volume 92.10755838
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 1 0.79988200 0.59958200 0.39946400 1
Ag Ag2 1 0.40041800 0.79988200 0.20030000 1
Ag Ag3 1 0.59958200 0.20011800 0.79970000 1
Ag Ag4 1 0.20011800 0.40041800 0.60053600 1
| null | Description: formula is ScAg4 e_above_hull is 0.0 and spacegroup is 87. Generate the CIF file for this compound. |
# generated using pymatgen
data_KRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98343889
_cell_length_b 4.98343889
_cell_length_c 4.98343832
_cell_angle_alpha 97.92275066
_cell_angle_beta 97.92275066
_cell_angle_gamma 97.92274346
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRhF6
_chemical_formula_sum 'K1 Rh1 F6'
_cell_volume 119.84896203
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.68287600 0.07525300 0.78021700 1
F F3 1 0.78021700 0.68287600 0.07525300 1
F F4 1 0.07525300 0.78021700 0.68287600 1
F F5 1 0.31712400 0.92474700 0.21978300 1
F F6 1 0.21978300 0.31712400 0.92474700 1
F F7 1 0.92474700 0.21978300 0.31712400 1
| null | Description: formula is KRhF6 e_above_hull is 0.0 and spacegroup is 148. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2AgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78734625
_cell_length_b 4.78734625
_cell_length_c 4.78734625
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AgPb
_chemical_formula_sum 'Li2 Ag1 Pb1'
_cell_volume 77.58352745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Li2AgPb e_above_hull is 0.0 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_MnInCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47745529
_cell_length_b 6.27181400
_cell_length_c 7.70368051
_cell_angle_alpha 65.97916546
_cell_angle_beta 73.10581789
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnInCuTe3
_chemical_formula_sum 'Mn1 In1 Cu1 Te3'
_cell_volume 187.33031548
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33686900 0.33640200 0.32626100 1
In In1 1 0.66456000 0.67511800 0.67088100 1
Cu Cu2 1 0.99878400 0.99078600 0.00243300 1
Te Te3 1 0.49316600 0.76782900 0.01366700 1
Te Te4 1 0.84542800 0.09650000 0.30914300 1
Te Te5 1 0.16119300 0.38336500 0.67761600 1
| null | Description: formula is MnInCuTe3 e_above_hull is 0.0098704030890814 and spacegroup is 8. Generate the CIF file for this compound. |
# generated using pymatgen
data_TiAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33337522
_cell_length_b 4.33337522
_cell_length_c 4.33337522
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAlRh2
_chemical_formula_sum 'Ti1 Al1 Rh2'
_cell_volume 57.53920900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is TiAlRh2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2V5NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94170952
_cell_length_b 6.94170952
_cell_length_c 5.60124787
_cell_angle_alpha 72.31609383
_cell_angle_beta 72.31609383
_cell_angle_gamma 76.66040362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V5NiO12
_chemical_formula_sum 'Li2 V5 Ni1 O12'
_cell_volume 242.13718680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73020700 0.26979300 0.00000000 1
Li Li1 1 0.27179900 0.72820100 0.50000000 1
V V2 1 0.91498800 0.08501200 0.50000000 1
V V3 1 0.83519400 0.61858200 0.45324300 1
V V4 1 0.61820100 0.80880200 0.99107700 1
V V5 1 0.38141800 0.16480600 0.54675700 1
V V6 1 0.19119800 0.38179900 0.00892300 1
Ni Ni7 1 0.08744100 0.91255900 0.00000000 1
O O8 1 0.00586500 0.81515200 0.39733300 1
O O9 1 0.90480100 0.33332600 0.56133800 1
O O10 1 0.79934600 0.97940300 0.89619600 1
O O11 1 0.58384200 0.70018300 0.32569000 1
O O12 1 0.66667400 0.09519900 0.43866200 1
O O13 1 0.68865000 0.61846800 0.82808600 1
O O14 1 0.29981700 0.41615800 0.67431000 1
O O15 1 0.38817000 0.95458400 0.93865900 1
O O16 1 0.38153200 0.31135000 0.17191400 1
O O17 1 0.18484800 0.99413500 0.60266700 1
O O18 1 0.04541600 0.61183000 0.06134100 1
O O19 1 0.02059700 0.20065400 0.10380400 1
| null | Description: formula is Li2V5NiO12 e_above_hull is 0.064551560083343 and spacegroup is 5. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pr(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13018608
_cell_length_b 7.13018608
_cell_length_c 7.13018608
_cell_angle_alpha 133.80612653
_cell_angle_beta 99.23638848
_cell_angle_gamma 98.46884295
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(InCu)6
_chemical_formula_sum 'Pr1 In6 Cu6'
_cell_volume 240.63077727
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
In In1 1 0.66073000 0.00000000 0.66073000 1
In In2 1 0.33927000 0.00000000 0.33927000 1
In In3 1 0.65564500 0.65564500 0.00000000 1
In In4 1 0.34435500 0.34435500 0.00000000 1
In In5 1 0.18784200 0.68784200 0.50000000 1
In In6 1 0.81215800 0.31215800 0.50000000 1
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1
Cu Cu9 1 0.50000000 0.50000000 0.50000000 1
Cu Cu10 1 0.50000000 0.00000000 0.00000000 1
Cu Cu11 1 0.23707400 0.50000000 0.73707400 1
Cu Cu12 1 0.76292600 0.50000000 0.26292600 1
| null | Description: formula is Pr(InCu)6 e_above_hull is 0.0107685450549444 and spacegroup is 71. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ca2CoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93747053
_cell_length_b 5.93747053
_cell_length_c 6.71116610
_cell_angle_alpha 61.15956850
_cell_angle_beta 61.15956850
_cell_angle_gamma 49.24859309
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CoN2
_chemical_formula_sum 'Ca4 Co2 N4'
_cell_volume 151.91659448
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.31839100 0.31839100 0.60043200 1
Ca Ca1 1 0.68160900 0.68160900 0.39956800 1
Ca Ca2 1 0.95833500 0.95833500 0.77259500 1
Ca Ca3 1 0.04166500 0.04166500 0.22740500 1
Co Co4 1 0.62353900 0.62353900 0.87728300 1
Co Co5 1 0.37646100 0.37646100 0.12271700 1
N N6 1 0.81112100 0.81112100 0.61587900 1
N N7 1 0.18887900 0.18887900 0.38412100 1
N N8 1 0.52105100 0.52105100 0.19704500 1
N N9 1 0.47894900 0.47894900 0.80295500 1
| null | Description: formula is Ca2CoN2 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaH2(SO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21140476
_cell_length_b 8.21140476
_cell_length_c 5.47208302
_cell_angle_alpha 75.78771026
_cell_angle_beta 75.78771026
_cell_angle_gamma 46.54433042
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaH2(SO2)2
_chemical_formula_sum 'Na2 H4 S4 O8'
_cell_volume 258.09300831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.68851600 0.85032700 0.98216800 1
Na Na1 1 0.14967300 0.31148400 0.01783200 1
H H2 1 0.66255100 0.51962300 0.24122300 1
H H3 1 0.48037700 0.33744900 0.75877700 1
H H4 1 0.68426800 0.52291900 0.94639200 1
H H5 1 0.47708100 0.31573200 0.05360800 1
S S6 1 0.02548000 0.02265400 0.65446700 1
S S7 1 0.97734600 0.97452000 0.34553300 1
S S8 1 0.36484300 0.90337700 0.58210400 1
S S9 1 0.09662300 0.63515700 0.41789600 1
O O10 1 0.52777600 0.65536500 0.61415100 1
O O11 1 0.34463500 0.47222400 0.38584900 1
O O12 1 0.35871500 0.99950000 0.78143200 1
O O13 1 0.00050000 0.64128500 0.21856800 1
O O14 1 0.38312300 0.99964300 0.32376100 1
O O15 1 0.00035700 0.61687700 0.67623900 1
O O16 1 0.75886900 0.49967600 0.08291200 1
O O17 1 0.50032400 0.24113100 0.91708800 1
| null | Description: formula is NaH2(SO2)2 e_above_hull is 0.0343259483404061 and spacegroup is 5. Generate the CIF file for this compound. |
# generated using pymatgen
data_ThPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84620758
_cell_length_b 7.84620758
_cell_length_c 7.84620758
_cell_angle_alpha 148.94035371
_cell_angle_beta 148.94035371
_cell_angle_gamma 44.49910985
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThPt2
_chemical_formula_sum 'Th2 Pt4'
_cell_volume 128.19244914
_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 0.65595800 0.65595800 0.00000000 1
Th Th1 1 0.34404200 0.34404200 0.00000000 1
Pt Pt2 1 0.00000000 0.50000000 0.50000000 1
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1
Pt Pt4 1 0.86335500 0.86335500 0.00000000 1
Pt Pt5 1 0.13664500 0.13664500 0.00000000 1
| null | Description: formula is ThPt2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mg2H2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09962835
_cell_length_b 3.09962835
_cell_length_c 7.53697200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000757
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2H2O3
_chemical_formula_sum 'Mg2 H2 O3'
_cell_volume 62.71143672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.16292200 1
Mg Mg1 1 0.66666700 0.33333300 0.83707800 1
H H2 1 0.33333300 0.66666700 0.56876500 1
H H3 1 0.66666700 0.33333300 0.43123500 1
O O4 1 0.33333300 0.66666700 0.69726300 1
O O5 1 0.66666700 0.33333300 0.30273700 1
O O6 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Mg2H2O3 e_above_hull is 0.0201423185714313 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiH2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86517053
_cell_length_b 4.86517053
_cell_length_c 6.36415180
_cell_angle_alpha 112.27563451
_cell_angle_beta 112.27563451
_cell_angle_gamma 90.47514631
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiH2N
_chemical_formula_sum 'Li4 H8 N4'
_cell_volume 126.94574533
_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 0.99253100 0.74253100 0.48506200 1
Li Li1 1 0.75746900 0.50746900 0.01493800 1
Li Li2 1 0.00746900 0.25746900 0.51493800 1
Li Li3 1 0.24253100 0.49253100 0.98506200 1
H H4 1 0.59892600 0.01485500 0.16844800 1
H H5 1 0.06952200 0.15359300 0.16844800 1
H H6 1 0.34640700 0.43047800 0.33155200 1
H H7 1 0.48514500 0.90107400 0.33155200 1
H H8 1 0.40107400 0.98514500 0.83155200 1
H H9 1 0.93047800 0.84640700 0.83155200 1
H H10 1 0.65359300 0.56952200 0.66844800 1
H H11 1 0.51485500 0.09892600 0.66844800 1
N N12 1 0.63552400 0.86447600 0.25000000 1
N N13 1 0.11447600 0.38552400 0.25000000 1
N N14 1 0.36447600 0.13552400 0.75000000 1
N N15 1 0.88552400 0.61447600 0.75000000 1
| null | Description: formula is LiH2N e_above_hull is 0.0044250324999994 and spacegroup is 70. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09430791
_cell_length_b 7.09430791
_cell_length_c 7.09430791
_cell_angle_alpha 92.85074165
_cell_angle_beta 92.85074165
_cell_angle_gamma 154.22800500
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMn4O8
_chemical_formula_sum 'Ba1 Mn4 O8'
_cell_volume 151.33283388
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1
Mn Mn1 1 0.34916700 0.83550400 0.18467000 1
Mn Mn2 1 0.65083300 0.16449600 0.81533000 1
Mn Mn3 1 0.83550400 0.65083300 0.48633700 1
Mn Mn4 1 0.16449600 0.34916700 0.51366300 1
O O5 1 0.54237500 0.82968800 0.37206300 1
O O6 1 0.45762500 0.17031200 0.62793700 1
O O7 1 0.17031200 0.54237500 0.71268700 1
O O8 1 0.82968800 0.45762500 0.28731300 1
O O9 1 0.15097200 0.80636400 0.95733600 1
O O10 1 0.80636400 0.84902800 0.65539200 1
O O11 1 0.84902800 0.19363600 0.04266400 1
O O12 1 0.19363600 0.15097200 0.34460800 1
| null | Description: formula is BaMn4O8 e_above_hull is 0.0585868794551291 and spacegroup is 87. Generate the CIF file for this compound. |
# generated using pymatgen
data_NdTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95467300
_cell_length_b 6.52996819
_cell_length_c 6.52996819
_cell_angle_alpha 97.98396887
_cell_angle_beta 112.29525211
_cell_angle_gamma 67.70474789
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTiFe11C
_chemical_formula_sum 'Nd1 Ti1 Fe11 C1'
_cell_volume 180.85874464
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00670600 0.99329400 0.00670600 1
Ti Ti1 1 0.63349800 0.36650200 0.63349800 1
Fe Fe2 1 0.72487300 0.77512700 0.22487300 1
Fe Fe3 1 0.27691400 0.22308600 0.77691400 1
Fe Fe4 1 0.49777200 0.78082100 0.77636600 1
Fe Fe5 1 0.49777200 0.22363400 0.21917900 1
Fe Fe6 1 0.50013600 0.99750700 0.49902900 1
Fe Fe7 1 0.00138600 0.99750700 0.49902900 1
Fe Fe8 1 0.50013600 0.50097100 0.00249300 1
Fe Fe9 1 0.00138600 0.50097100 0.00249300 1
Fe Fe10 1 0.35841700 0.64158300 0.35841700 1
Fe Fe11 1 0.99976100 0.36028800 0.35981000 1
Fe Fe12 1 0.99976100 0.64019000 0.63971200 1
C C13 1 0.50148200 0.99851800 0.00148200 1
| null | Description: formula is NdTiFe11C e_above_hull is 0.0718704978571427 and spacegroup is 44. Generate the CIF file for this compound. |
# generated using pymatgen
data_K2NaGaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91038154
_cell_length_b 8.91038154
_cell_length_c 8.91038154
_cell_angle_alpha 136.14591670
_cell_angle_beta 135.12823514
_cell_angle_gamma 64.54550142
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaGaAs2
_chemical_formula_sum 'K4 Na2 Ga2 As4'
_cell_volume 340.98814972
_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 0.08218200 0.32705400 0.75512800 1
K K1 1 0.57192600 0.82705400 0.74487200 1
K K2 1 0.42807400 0.17294600 0.25512800 1
K K3 1 0.91781800 0.67294600 0.24487200 1
Na Na4 1 0.50000000 0.75000000 0.25000000 1
Na Na5 1 0.50000000 0.25000000 0.75000000 1
Ga Ga6 1 0.00000000 0.25000000 0.25000000 1
Ga Ga7 1 0.00000000 0.75000000 0.75000000 1
As As8 1 0.29693100 0.59481200 0.70211800 1
As As9 1 0.70306900 0.40518800 0.29788200 1
As As10 1 0.10730600 0.90518800 0.20211800 1
As As11 1 0.89269400 0.09481200 0.79788200 1
| null | Description: formula is K2NaGaAs2 e_above_hull is 0.0 and spacegroup is 72. Generate the CIF file for this compound. |
# generated using pymatgen
data_K2NaMo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11212771
_cell_length_b 6.05254955
_cell_length_c 6.01512595
_cell_angle_alpha 60.85936367
_cell_angle_beta 59.87280862
_cell_angle_gamma 59.26782771
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaMo(OF)3
_chemical_formula_sum 'K2 Na1 Mo1 O3 F3'
_cell_volume 157.28562970
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75933800 0.75933800 0.74066200 1
K K1 1 0.25933800 0.25933800 0.24066200 1
Na Na2 1 0.50347900 0.50347900 0.49652100 1
Mo Mo3 1 0.02084000 0.02084000 0.97916000 1
O O4 1 0.19519400 0.76716500 0.80480600 1
O O5 1 0.22546400 0.22546400 0.77453600 1
O O6 1 0.76716500 0.19519400 0.23283500 1
F F7 1 0.23822300 0.76728200 0.23271800 1
F F8 1 0.76367600 0.76367600 0.23632400 1
F F9 1 0.76728200 0.23822300 0.76177700 1
| null | Description: formula is K2NaMo(OF)3 e_above_hull is 0.0221316755119058 and spacegroup is 42. Generate the CIF file for this compound. |
# generated using pymatgen
data_FeRe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68459619
_cell_length_b 5.68811421
_cell_length_c 5.68850180
_cell_angle_alpha 60.08041674
_cell_angle_beta 60.11504604
_cell_angle_gamma 90.15465703
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeRe(PbO3)2
_chemical_formula_sum 'Fe1 Re1 Pb2 O6'
_cell_volume 130.27037259
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.51008300 0.50981500 0.97996800 1
Re Re1 1 0.00427800 0.00442800 0.99133600 1
Pb Pb2 1 0.27715400 0.77785400 0.44534200 1
Pb Pb3 1 0.77788900 0.27695800 0.44517800 1
O O4 1 0.25092300 0.22910400 0.00966600 1
O O5 1 0.73918600 0.76116100 0.00995200 1
O O6 1 0.76107900 0.25056400 0.01020800 1
O O7 1 0.22874800 0.73937600 0.00986800 1
O O8 1 0.75866200 0.75856000 0.48361500 1
O O9 1 0.24399800 0.24417900 0.51086600 1
| null | Description: formula is FeRe(PbO3)2 e_above_hull is 0.0782409052098227 and spacegroup is 79. Generate the CIF file for this compound. |
# generated using pymatgen
data_NiAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67314249
_cell_length_b 5.67314249
_cell_length_c 7.63391100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.82498593
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAgF3
_chemical_formula_sum 'Ni2 Ag2 F6'
_cell_volume 127.18444673
_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
Ni Ni0 1 0.00000000 0.00000000 0.50000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.74549900 0.25450100 0.75000000 1
Ag Ag3 1 0.25450100 0.74549900 0.25000000 1
F F4 1 0.62028500 0.37971500 0.45201800 1
F F5 1 0.37971500 0.62028500 0.95201800 1
F F6 1 0.62028500 0.37971500 0.04798200 1
F F7 1 0.37971500 0.62028500 0.54798200 1
F F8 1 0.06070800 0.93929200 0.75000000 1
F F9 1 0.93929200 0.06070800 0.25000000 1
| null | Description: formula is NiAgF3 e_above_hull is 0.0254677960000035 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48420816
_cell_length_b 4.48420816
_cell_length_c 4.48420816
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLuRh2
_chemical_formula_sum 'Li1 Lu1 Rh2'
_cell_volume 63.75911743
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is LiLuRh2 e_above_hull is 0.0185467925000004 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sc3RuC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81245692
_cell_length_b 6.81245692
_cell_length_c 6.66091297
_cell_angle_alpha 75.87343908
_cell_angle_beta 75.87343908
_cell_angle_gamma 38.57802452
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3RuC4
_chemical_formula_sum 'Sc6 Ru2 C8'
_cell_volume 186.21123427
_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 0.50000000 0.50000000 0.00000000 1
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1
Sc Sc2 1 0.18890800 0.18890800 0.90752500 1
Sc Sc3 1 0.81109200 0.81109200 0.09247500 1
Sc Sc4 1 0.19060900 0.19060900 0.40598200 1
Sc Sc5 1 0.80939100 0.80939100 0.59401800 1
Ru Ru6 1 0.99972200 0.99972200 0.73825000 1
Ru Ru7 1 0.00027800 0.00027800 0.26175000 1
C C8 1 0.46930000 0.78787000 0.68540000 1
C C9 1 0.78787000 0.46930000 0.68540000 1
C C10 1 0.53070000 0.21213000 0.31460000 1
C C11 1 0.21213000 0.53070000 0.31460000 1
C C12 1 0.21166600 0.52933200 0.81442000 1
C C13 1 0.52933200 0.21166600 0.81442000 1
C C14 1 0.78833400 0.47066800 0.18558000 1
C C15 1 0.47066800 0.78833400 0.18558000 1
| null | Description: formula is Sc3RuC4 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mg(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27702362
_cell_length_b 4.27702362
_cell_length_c 5.36588300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999415
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(BH4)2
_chemical_formula_sum 'Mg1 B2 H8'
_cell_volume 85.00709087
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
B B1 1 0.66666700 0.33333300 0.79563300 1
B B2 1 0.33333300 0.66666700 0.20436700 1
H H3 1 0.36125400 0.18062700 0.70876500 1
H H4 1 0.81937300 0.63874600 0.70876500 1
H H5 1 0.81937300 0.18062700 0.70876500 1
H H6 1 0.63874600 0.81937300 0.29123500 1
H H7 1 0.18062700 0.36125400 0.29123500 1
H H8 1 0.18062700 0.81937300 0.29123500 1
H H9 1 0.66666700 0.33333300 0.02296500 1
H H10 1 0.33333300 0.66666700 0.97703500 1
| null | Description: formula is Mg(BH4)2 e_above_hull is 0.0437214581818254 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40436145
_cell_length_b 3.40436145
_cell_length_c 3.40436145
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg
_chemical_formula_sum Hg1
_cell_volume 30.37281897
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Hg e_above_hull is 0.001088535 and spacegroup is 229. Generate the CIF file for this compound. |
# generated using pymatgen
data_NdTmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37881138
_cell_length_b 5.37881138
_cell_length_c 5.37881138
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTmIn2
_chemical_formula_sum 'Nd1 Tm1 In2'
_cell_volume 110.03831888
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.75000000 0.75000000 0.75000000 1
In In3 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is NdTmIn2 e_above_hull is 0.0050677731249999 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_AlCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23988500
_cell_length_b 4.51430700
_cell_length_c 5.18148600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCu3
_chemical_formula_sum 'Al2 Cu6'
_cell_volume 99.17438058
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.66656600 0.00000000 1
Al Al1 1 0.50000000 0.33343400 0.50000000 1
Cu Cu2 1 0.00000000 0.66755800 0.50000000 1
Cu Cu3 1 0.50000000 0.33244200 0.00000000 1
Cu Cu4 1 0.00000000 0.16571200 0.25099000 1
Cu Cu5 1 0.00000000 0.16571200 0.74901000 1
Cu Cu6 1 0.50000000 0.83428800 0.24901000 1
Cu Cu7 1 0.50000000 0.83428800 0.75099000 1
| null | Description: formula is AlCu3 e_above_hull is 0.0 and spacegroup is 59. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li4Mn5O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19379300
_cell_length_b 5.23620470
_cell_length_c 7.98751745
_cell_angle_alpha 108.13991098
_cell_angle_beta 89.29211256
_cell_angle_gamma 93.46978021
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn5O10
_chemical_formula_sum 'Li4 Mn5 O10'
_cell_volume 206.04703680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56497500 0.87420700 0.20296000 1
Li Li1 1 0.42683900 0.30970500 0.20854600 1
Li Li2 1 0.41782100 0.47473600 0.58920000 1
Li Li3 1 0.42523600 0.07668800 0.80056400 1
Mn Mn4 1 0.99971900 0.00534000 0.00529900 1
Mn Mn5 1 0.00992600 0.59146200 0.19893700 1
Mn Mn6 1 0.97391100 0.80194400 0.59511800 1
Mn Mn7 1 0.98405000 0.19957900 0.39862800 1
Mn Mn8 1 0.98054900 0.40893000 0.80108800 1
O O9 1 0.81815300 0.66409800 0.01027900 1
O O10 1 0.20834800 0.97823400 0.21040700 1
O O11 1 0.80693200 0.85408400 0.39023900 1
O O12 1 0.21067700 0.32986100 0.01506000 1
O O13 1 0.77001600 0.22822400 0.21725100 1
O O14 1 0.19789400 0.51145200 0.38661600 1
O O15 1 0.78293200 0.45249100 0.57505600 1
O O16 1 0.19102400 0.72893000 0.76936600 1
O O17 1 0.17896000 0.15957000 0.60645900 1
O O18 1 0.79276000 0.08382200 0.81891200 1
| null | Description: formula is Li4Mn5O10 e_above_hull is 0.0700676963157738 and spacegroup is 1. Generate the CIF file for this compound. |
# generated using pymatgen
data_HoTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61967002
_cell_length_b 4.61967002
_cell_length_c 4.61967002
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTaRu2
_chemical_formula_sum 'Ho1 Ta1 Ru2'
_cell_volume 69.71365757
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.50000000 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is HoTaRu2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba2UCu2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15702812
_cell_length_b 7.15702812
_cell_length_c 9.38315123
_cell_angle_alpha 65.06104129
_cell_angle_beta 65.06104129
_cell_angle_gamma 33.06880802
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2UCu2S5
_chemical_formula_sum 'Ba2 U1 Cu2 S5'
_cell_volume 235.52558590
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17619500 0.17619500 0.29940000 1
Ba Ba1 1 0.82380500 0.82380500 0.70060000 1
U U2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.55361100 0.55361100 0.70336200 1
Cu Cu4 1 0.44638900 0.44638900 0.29663800 1
S S5 1 0.38980000 0.38980000 0.93653400 1
S S6 1 0.14410800 0.14410800 0.69448200 1
S S7 1 0.61020000 0.61020000 0.06346600 1
S S8 1 0.50000000 0.50000000 0.50000000 1
S S9 1 0.85589200 0.85589200 0.30551800 1
| null | Description: formula is Ba2UCu2S5 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mn3(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80901395
_cell_length_b 5.80901395
_cell_length_c 7.14321147
_cell_angle_alpha 74.43463806
_cell_angle_beta 74.43463806
_cell_angle_gamma 76.71310696
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3(OF2)2
_chemical_formula_sum 'Mn6 O4 F8'
_cell_volume 220.43004839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.66718800 0.66718800 0.83608700 1
Mn Mn1 1 0.34941200 0.34941200 0.67049100 1
Mn Mn2 1 0.65058800 0.65058800 0.32950900 1
Mn Mn3 1 0.33281200 0.33281200 0.16391300 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.57065900 0.57065900 0.62725900 1
O O7 1 0.24105800 0.24105800 0.96073100 1
O O8 1 0.75894200 0.75894200 0.03926900 1
O O9 1 0.42934100 0.42934100 0.37274100 1
F F10 1 0.63982400 0.02176200 0.67307100 1
F F11 1 0.97823800 0.36017600 0.32692900 1
F F12 1 0.87884300 0.87884300 0.30524300 1
F F13 1 0.12115700 0.12115700 0.69475700 1
F F14 1 0.36017600 0.97823800 0.32692900 1
F F15 1 0.02176200 0.63982400 0.67307100 1
F F16 1 0.69257300 0.30742700 0.00000000 1
F F17 1 0.30742700 0.69257300 0.00000000 1
| null | Description: formula is Mn3(OF2)2 e_above_hull is 0.0524883430555576 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81214590
_cell_length_b 4.81214590
_cell_length_c 4.81214590
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdIn
_chemical_formula_sum 'Li2 Cd1 In1'
_cell_volume 78.79549023
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Li2CdIn e_above_hull is 0.0 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pm2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08039535
_cell_length_b 5.08039535
_cell_length_c 5.08039535
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2ZnRh
_chemical_formula_sum 'Pm2 Zn1 Rh1'
_cell_volume 92.72087697
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Pm2ZnRh e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98816600
_cell_length_b 5.06234500
_cell_length_c 5.27374758
_cell_angle_alpha 71.94884554
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2O4
_chemical_formula_sum 'Li1 Mn2 O4'
_cell_volume 75.85006307
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
O O3 1 0.00000000 0.22690000 0.30823600 1
O O4 1 0.50000000 0.76566400 0.27829100 1
O O5 1 0.00000000 0.77310000 0.69176400 1
O O6 1 0.50000000 0.23433600 0.72170900 1
| null | Description: formula is LiMn2O4 e_above_hull is 0.0735535519047632 and spacegroup is 10. Generate the CIF file for this compound. |
# generated using pymatgen
data_TmFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06052147
_cell_length_b 5.06052147
_cell_length_c 8.52890658
_cell_angle_alpha 72.74236852
_cell_angle_beta 72.74236852
_cell_angle_gamma 60.00000689
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmFe3
_chemical_formula_sum 'Tm3 Fe9'
_cell_volume 177.70877335
_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 0.14190800 0.14190800 0.57427500 1
Tm Tm1 1 0.85809200 0.85809200 0.42572500 1
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.08217400 0.58173200 0.75436100 1
Fe Fe4 1 0.58173200 0.58173200 0.75436100 1
Fe Fe5 1 0.58173200 0.08217400 0.75436100 1
Fe Fe6 1 0.91782600 0.41826800 0.24563900 1
Fe Fe7 1 0.41826800 0.41826800 0.24563900 1
Fe Fe8 1 0.41826800 0.91782600 0.24563900 1
Fe Fe9 1 0.33269300 0.33269300 0.00192100 1
Fe Fe10 1 0.66730700 0.66730700 0.99807900 1
Fe Fe11 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is TmFe3 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sm2NiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16399300
_cell_length_b 4.22180912
_cell_length_c 7.14678434
_cell_angle_alpha 89.99702521
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2NiGe3
_chemical_formula_sum 'Sm2 Ni1 Ge3'
_cell_volume 125.63749285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99991400 0.00341600 1
Sm Sm1 1 0.00000000 0.49990500 0.49879500 1
Ni Ni2 1 0.50000000 0.00003000 0.32352800 1
Ge Ge3 1 0.50000000 0.49999200 0.83872100 1
Ge Ge4 1 0.50000000 0.50001000 0.18983300 1
Ge Ge5 1 0.50000000 0.99994900 0.64570800 1
| null | Description: formula is Sm2NiGe3 e_above_hull is 0.0443612583333319 and spacegroup is 25. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68816149
_cell_length_b 3.68816149
_cell_length_c 3.68816149
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd
_chemical_formula_sum Nd1
_cell_volume 35.47437796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
| null | Description: formula is Nd e_above_hull is 0.0090101799999997 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75810346
_cell_length_b 5.75810346
_cell_length_c 5.75810346
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl2
_chemical_formula_sum 'La2 Al4'
_cell_volume 134.99677476
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25000000 0.25000000 0.25000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.62500000 0.12500000 0.62500000 1
Al Al3 1 0.62500000 0.62500000 0.12500000 1
Al Al4 1 0.12500000 0.62500000 0.62500000 1
Al Al5 1 0.62500000 0.62500000 0.62500000 1
| null | Description: formula is LaAl2 e_above_hull is 0.0 and spacegroup is 227. Generate the CIF file for this compound. |
# generated using pymatgen
data_La2Ti3(BiO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.90068440
_cell_length_b 16.90008588
_cell_length_c 3.85163982
_cell_angle_alpha 83.46570732
_cell_angle_beta 83.44801663
_cell_angle_gamma 13.08627606
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ti3(BiO6)2
_chemical_formula_sum 'La2 Ti3 Bi2 O12'
_cell_volume 247.44219003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56233800 0.57010600 0.43766200 1
La La1 1 0.42989400 0.43766200 0.57010600 1
Ti Ti2 1 0.00515100 0.99484900 0.99484900 1
Ti Ti3 1 0.87083600 0.87166500 0.12916400 1
Ti Ti4 1 0.12833500 0.12916400 0.87166500 1
Bi Bi5 1 0.71155200 0.71170500 0.28844800 1
Bi Bi6 1 0.28829500 0.28844800 0.71170500 1
O O7 1 0.88450200 0.88330600 0.61601300 1
O O8 1 0.38398700 0.38382100 0.11549800 1
O O9 1 0.11669400 0.11549800 0.38382100 1
O O10 1 0.61617900 0.61601300 0.88330600 1
O O11 1 0.94346500 0.93893500 0.05653500 1
O O12 1 0.06106500 0.05653500 0.93893500 1
O O13 1 0.74993900 0.75006100 0.75006100 1
O O14 1 0.24993900 0.25006100 0.25006100 1
O O15 1 0.81737200 0.81761400 0.18262800 1
O O16 1 0.18238600 0.18262800 0.81761400 1
O O17 1 0.04435400 0.95564600 0.48328100 1
O O18 1 0.51671900 0.48328100 0.95564600 1
| null | Description: formula is La2Ti3(BiO6)2 e_above_hull is 0.0213846914473698 and spacegroup is 42. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91432191
_cell_length_b 5.91432191
_cell_length_c 6.89389200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999905
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCoO2
_chemical_formula_sum 'Ba3 Co3 O6'
_cell_volume 208.83583834
_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 0.65329300 0.00000000 0.83333300 1
Ba Ba1 1 0.00000000 0.65329300 0.16666700 1
Ba Ba2 1 0.34670700 0.34670700 0.50000000 1
Co Co3 1 0.40124500 0.40124500 0.00000000 1
Co Co4 1 0.00000000 0.59875500 0.66666700 1
Co Co5 1 0.59875500 0.00000000 0.33333300 1
O O6 1 0.12804700 0.43078000 0.87088200 1
O O7 1 0.56922000 0.69726800 0.20421500 1
O O8 1 0.30273200 0.87195300 0.53754800 1
O O9 1 0.69726800 0.56922000 0.79578500 1
O O10 1 0.43078000 0.12804700 0.12911800 1
O O11 1 0.87195300 0.30273200 0.46245200 1
| null | Description: formula is BaCoO2 e_above_hull is 0.0024698710416659 and spacegroup is 152. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nb3N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56422313
_cell_length_b 5.56422313
_cell_length_c 10.40135800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.75032708
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3N5
_chemical_formula_sum 'Nb6 N10'
_cell_volume 212.32911322
_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 0.86981500 0.13018500 0.94083400 1
Nb Nb1 1 0.86981500 0.13018500 0.55916600 1
Nb Nb2 1 0.79546000 0.20454000 0.25000000 1
Nb Nb3 1 0.20454000 0.79546000 0.75000000 1
Nb Nb4 1 0.13018500 0.86981500 0.05916600 1
Nb Nb5 1 0.13018500 0.86981500 0.44083400 1
N N6 1 0.69011000 0.30989000 0.42593600 1
N N7 1 0.95252800 0.04747200 0.12042400 1
N N8 1 0.95252800 0.04747200 0.37957600 1
N N9 1 0.69011000 0.30989000 0.07406400 1
N N10 1 0.76556400 0.23443600 0.75000000 1
N N11 1 0.04747200 0.95252800 0.87957600 1
N N12 1 0.30989000 0.69011000 0.57406400 1
N N13 1 0.30989000 0.69011000 0.92593600 1
N N14 1 0.23443600 0.76556400 0.25000000 1
N N15 1 0.04747200 0.95252800 0.62042400 1
| null | Description: formula is Nb3N5 e_above_hull is 0.0217830357499977 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_La(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36078419
_cell_length_b 6.36078419
_cell_length_c 6.36078419
_cell_angle_alpha 140.54238208
_cell_angle_beta 140.54238208
_cell_angle_gamma 57.03068746
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(AlGa)2
_chemical_formula_sum 'La1 Al2 Ga2'
_cell_volume 103.07453665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.75000000 0.25000000 0.50000000 1
Al Al2 1 0.25000000 0.75000000 0.50000000 1
Ga Ga3 1 0.61430100 0.61430100 0.00000000 1
Ga Ga4 1 0.38569900 0.38569900 0.00000000 1
| null | Description: formula is La(AlGa)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62769591
_cell_length_b 6.62769591
_cell_length_c 4.46360900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999910
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZn3
_chemical_formula_sum 'La2 Zn6'
_cell_volume 169.80165866
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333300 0.66666700 0.75000000 1
La La1 1 0.66666700 0.33333300 0.25000000 1
Zn Zn2 1 0.85718400 0.71436700 0.75000000 1
Zn Zn3 1 0.28563300 0.14281600 0.75000000 1
Zn Zn4 1 0.85718400 0.14281600 0.75000000 1
Zn Zn5 1 0.14281600 0.28563300 0.25000000 1
Zn Zn6 1 0.71436700 0.85718400 0.25000000 1
Zn Zn7 1 0.14281600 0.85718400 0.25000000 1
| null | Description: formula is LaZn3 e_above_hull is 0.0546238424999989 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_La2MgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83200331
_cell_length_b 6.83200331
_cell_length_c 5.67019600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.87345129
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgO4
_chemical_formula_sum 'La4 Mg2 O8'
_cell_volume 197.07404828
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.13767700 0.86232300 0.48703700 1
La La1 1 0.36232300 0.63767700 0.98703700 1
La La2 1 0.63767700 0.36232300 0.01296300 1
La La3 1 0.86232300 0.13767700 0.51296300 1
Mg Mg4 1 0.50000000 0.50000000 0.50000000 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.73502600 0.76497400 0.25000000 1
O O7 1 0.17903400 0.82096600 0.06330400 1
O O8 1 0.32096600 0.67903400 0.56330400 1
O O9 1 0.23502600 0.26497400 0.25000000 1
O O10 1 0.76497400 0.73502600 0.75000000 1
O O11 1 0.82096600 0.17903400 0.93669600 1
O O12 1 0.67903400 0.32096600 0.43669600 1
O O13 1 0.26497400 0.23502600 0.75000000 1
| null | Description: formula is La2MgO4 e_above_hull is 0.069897752321431 and spacegroup is 64. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiCuPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23700100
_cell_length_b 5.25454724
_cell_length_c 7.25386293
_cell_angle_alpha 105.06756767
_cell_angle_beta 108.90846961
_cell_angle_gamma 98.11191525
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuPO4F
_chemical_formula_sum 'Li2 Cu2 P2 O8 F2'
_cell_volume 176.71309046
_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 0.43298300 0.07664300 0.80882900 1
Li Li1 1 0.56701700 0.92335700 0.19117100 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
P P4 1 0.88361600 0.55182100 0.24109000 1
P P5 1 0.11638400 0.44817900 0.75891000 1
O O6 1 0.17091600 0.28692000 0.91409100 1
O O7 1 0.32253000 0.35464900 0.65380900 1
O O8 1 0.67747000 0.64535100 0.34619100 1
O O9 1 0.81272300 0.35208300 0.60380700 1
O O10 1 0.82908400 0.71308000 0.08590900 1
O O11 1 0.18727700 0.64791700 0.39619300 1
O O12 1 0.21756800 0.75933500 0.87708400 1
O O13 1 0.78243200 0.24066500 0.12291600 1
F F14 1 0.67922500 0.87871200 0.74710300 1
F F15 1 0.32077500 0.12128800 0.25289700 1
| null | Description: formula is LiCuPO4F e_above_hull is 0.0454848196874975 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_PrBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52203560
_cell_length_b 5.52203560
_cell_length_c 7.99395400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999526
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrBPt2
_chemical_formula_sum 'Pr3 B3 Pt6'
_cell_volume 211.10120013
_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
Pr Pr0 1 0.50000000 0.00000000 0.50000000 1
Pr Pr1 1 0.00000000 0.50000000 0.16666700 1
Pr Pr2 1 0.50000000 0.50000000 0.83333300 1
B B3 1 0.50000000 0.00000000 0.00000000 1
B B4 1 0.00000000 0.50000000 0.66666700 1
B B5 1 0.50000000 0.50000000 0.33333300 1
Pt Pt6 1 0.15286300 0.30572500 0.50000000 1
Pt Pt7 1 0.69427500 0.84713700 0.16666700 1
Pt Pt8 1 0.84713700 0.69427500 0.50000000 1
Pt Pt9 1 0.30572500 0.15286300 0.16666700 1
Pt Pt10 1 0.15286300 0.84713700 0.83333300 1
Pt Pt11 1 0.84713700 0.15286300 0.83333300 1
| null | Description: formula is PrBPt2 e_above_hull is 0.0 and spacegroup is 180. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pm2InSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45782208
_cell_length_b 5.45782208
_cell_length_c 5.45782208
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2InSn
_chemical_formula_sum 'Pm2 In1 Sn1'
_cell_volume 114.95903855
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In2 1 0.50000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Pm2InSn e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mg2Mn3AlS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26267359
_cell_length_b 7.26231183
_cell_length_c 7.26287138
_cell_angle_alpha 60.26905681
_cell_angle_beta 60.26852324
_cell_angle_gamma 60.27086084
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Mn3AlS8
_chemical_formula_sum 'Mg2 Mn3 Al1 S8'
_cell_volume 272.52455041
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87506300 0.87507700 0.87508400 1
Mg Mg1 1 0.12494700 0.12492900 0.12492200 1
Mn Mn2 1 0.49995200 0.49999000 0.99998600 1
Mn Mn3 1 0.00005300 0.50002400 0.49995500 1
Mn Mn4 1 0.49999200 0.99997000 0.50007400 1
Al Al5 1 0.50000500 0.49999900 0.49998700 1
S S6 1 0.73851000 0.73848400 0.73846500 1
S S7 1 0.26397000 0.26403200 0.71354200 1
S S8 1 0.26397500 0.71353800 0.26404100 1
S S9 1 0.71354900 0.26400700 0.26400500 1
S S10 1 0.73602100 0.28647000 0.73594900 1
S S11 1 0.28644500 0.73599300 0.73598700 1
S S12 1 0.26148700 0.26151100 0.26154700 1
S S13 1 0.73603400 0.73597200 0.28645700 1
| null | Description: formula is Mg2Mn3AlS8 e_above_hull is 0.0458099124999904 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_La2TiCo16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38763665
_cell_length_b 6.38763701
_cell_length_c 6.38763665
_cell_angle_alpha 83.14700373
_cell_angle_beta 83.14700736
_cell_angle_gamma 83.14700373
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2TiCo16
_chemical_formula_sum 'La2 Ti1 Co16'
_cell_volume 255.45298766
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65464100 0.65464100 0.65464100 1
La La1 1 0.35134700 0.35134700 0.35134700 1
Ti Ti2 1 0.09300500 0.09300500 0.09300500 1
Co Co3 1 0.71177900 0.99820300 0.28741400 1
Co Co4 1 0.99820300 0.28741400 0.71177900 1
Co Co5 1 0.28741400 0.71177900 0.99820300 1
Co Co6 1 0.99820300 0.71177900 0.28741400 1
Co Co7 1 0.71177900 0.28741400 0.99820300 1
Co Co8 1 0.28741400 0.99820300 0.71177900 1
Co Co9 1 0.99820900 0.50516400 0.99820900 1
Co Co10 1 0.50516400 0.99820900 0.99820900 1
Co Co11 1 0.99820900 0.99820900 0.50516400 1
Co Co12 1 0.34331500 0.34331500 0.85238900 1
Co Co13 1 0.34331500 0.85238900 0.34331500 1
Co Co14 1 0.85238900 0.34331500 0.34331500 1
Co Co15 1 0.65885200 0.65885200 0.14585100 1
Co Co16 1 0.65885200 0.14585100 0.65885200 1
Co Co17 1 0.14585100 0.65885200 0.65885200 1
Co Co18 1 0.90205900 0.90205900 0.90205900 1
| null | Description: formula is La2TiCo16 e_above_hull is 0.0021106216475965 and spacegroup is 160. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57609961
_cell_length_b 3.57609961
_cell_length_c 17.36712200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999285
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb
_chemical_formula_sum Tb6
_cell_volume 192.34359701
_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
Tb Tb0 1 0.66666700 0.33333300 0.91673800 1
Tb Tb1 1 0.00000000 0.00000000 0.25000000 1
Tb Tb2 1 0.66666700 0.33333300 0.58326200 1
Tb Tb3 1 0.33333300 0.66666700 0.41673800 1
Tb Tb4 1 0.00000000 0.00000000 0.75000000 1
Tb Tb5 1 0.33333300 0.66666700 0.08326200 1
| null | Description: formula is Tb e_above_hull is 0.0136797416666674 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_HfInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66526144
_cell_length_b 4.66526144
_cell_length_c 4.66526144
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfInPd2
_chemical_formula_sum 'Hf1 In1 Pd2'
_cell_volume 71.79810165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is HfInPd2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbHoRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85094768
_cell_length_b 4.85094768
_cell_length_c 4.85094768
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHoRh2
_chemical_formula_sum 'Tb1 Ho1 Rh2'
_cell_volume 80.71695573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is TbHoRh2 e_above_hull is 0.0089943149999998 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cu2HgI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67149480
_cell_length_b 7.67149480
_cell_length_c 7.67149480
_cell_angle_alpha 132.28374580
_cell_angle_beta 132.28374580
_cell_angle_gamma 69.78124876
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2HgI4
_chemical_formula_sum 'Cu2 Hg1 I4'
_cell_volume 242.33915790
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.25000000 0.75000000 0.50000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Hg Hg2 1 0.50000000 0.50000000 0.00000000 1
I I3 1 0.63317600 0.63317600 0.53460500 1
I I4 1 0.90142900 0.36682400 0.00000000 1
I I5 1 0.09857100 0.09857100 0.46539500 1
I I6 1 0.36682400 0.90142900 0.00000000 1
| null | Description: formula is Cu2HgI4 e_above_hull is 0.0 and spacegroup is 121. Generate the CIF file for this compound. |
# generated using pymatgen
data_FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84344600
_cell_length_b 2.84344600
_cell_length_c 2.84344600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCo
_chemical_formula_sum 'Fe1 Co1'
_cell_volume 22.98978739
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is FeCo e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbSi2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77133918
_cell_length_b 5.77133918
_cell_length_c 5.77133918
_cell_angle_alpha 138.58121937
_cell_angle_beta 138.58121937
_cell_angle_gamma 60.01399015
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSi2IrRh
_chemical_formula_sum 'Tb1 Si2 Ir1 Rh1'
_cell_volume 83.26902141
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62160900 0.62160900 0.00000000 1
Si Si2 1 0.37839100 0.37839100 0.00000000 1
Ir Ir3 1 0.25000000 0.75000000 0.50000000 1
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1
| null | Description: formula is TbSi2IrRh e_above_hull is 0.0 and spacegroup is 119. Generate the CIF file for this compound. |
# generated using pymatgen
data_YSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57296362
_cell_length_b 7.57296362
_cell_length_c 7.57296362
_cell_angle_alpha 148.64465785
_cell_angle_beta 135.74353051
_cell_angle_gamma 55.23723701
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSe2
_chemical_formula_sum 'Y2 Se4'
_cell_volume 156.68113517
_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 0.84969900 0.84969900 0.00000000 1
Y Y1 1 0.15030100 0.15030100 0.00000000 1
Se Se2 1 0.70699800 0.20699800 0.50000000 1
Se Se3 1 0.29300200 0.79300200 0.50000000 1
Se Se4 1 0.78810400 0.50000000 0.28810400 1
Se Se5 1 0.21189600 0.50000000 0.71189600 1
| null | Description: formula is YSe2 e_above_hull is 0.0174141799999878 and spacegroup is 71. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pr3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37239941
_cell_length_b 7.37239941
_cell_length_c 6.03207000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999466
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Dy
_chemical_formula_sum 'Pr6 Dy2'
_cell_volume 283.93225955
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.16748700 0.33497300 0.25000000 1
Pr Pr1 1 0.66502700 0.83251300 0.25000000 1
Pr Pr2 1 0.16748700 0.83251300 0.25000000 1
Pr Pr3 1 0.83251300 0.66502700 0.75000000 1
Pr Pr4 1 0.33497300 0.16748700 0.75000000 1
Pr Pr5 1 0.83251300 0.16748700 0.75000000 1
Dy Dy6 1 0.33333300 0.66666700 0.75000000 1
Dy Dy7 1 0.66666700 0.33333300 0.25000000 1
| null | Description: formula is Pr3Dy e_above_hull is 0.0303695650000008 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Co3SiMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76879558
_cell_length_b 4.76879558
_cell_length_c 7.40046000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999422
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3SiMo2
_chemical_formula_sum 'Co6 Si2 Mo4'
_cell_volume 145.74940340
_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 0.82871400 0.17128600 0.25000000 1
Co Co1 1 0.82871400 0.65742800 0.25000000 1
Co Co2 1 0.34257200 0.17128600 0.25000000 1
Co Co3 1 0.17128600 0.82871400 0.75000000 1
Co Co4 1 0.17128600 0.34257200 0.75000000 1
Co Co5 1 0.65742800 0.82871400 0.75000000 1
Si Si6 1 0.00000000 0.00000000 0.50000000 1
Si Si7 1 0.00000000 0.00000000 0.00000000 1
Mo Mo8 1 0.33333300 0.66666700 0.43265600 1
Mo Mo9 1 0.66666700 0.33333300 0.56734400 1
Mo Mo10 1 0.66666700 0.33333300 0.93265600 1
Mo Mo11 1 0.33333300 0.66666700 0.06734400 1
| null | Description: formula is Co3SiMo2 e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_V2NO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11195907
_cell_length_b 6.11195907
_cell_length_c 11.65516338
_cell_angle_alpha 88.10304150
_cell_angle_beta 88.10304150
_cell_angle_gamma 34.89316059
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2NO5
_chemical_formula_sum 'V4 N2 O10'
_cell_volume 248.91443885
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.77912400 0.77912400 0.33900600 1
V V1 1 0.22087600 0.22087600 0.66099400 1
V V2 1 0.93001300 0.93001300 0.65799900 1
V V3 1 0.06998700 0.06998700 0.34200100 1
N N4 1 0.54469800 0.54469800 0.98153100 1
N N5 1 0.45530200 0.45530200 0.01846900 1
O O6 1 0.39238100 0.39238100 0.62799100 1
O O7 1 0.60761900 0.60761900 0.37200900 1
O O8 1 0.20270800 0.20270800 0.79729200 1
O O9 1 0.79729200 0.79729200 0.20270800 1
O O10 1 0.92217800 0.92217800 0.39887500 1
O O11 1 0.07782200 0.07782200 0.60112500 1
O O12 1 0.75855200 0.75855200 0.62548700 1
O O13 1 0.24144800 0.24144800 0.37451300 1
O O14 1 0.93893600 0.93893600 0.79442400 1
O O15 1 0.06106400 0.06106400 0.20557600 1
| null | Description: formula is V2NO5 e_above_hull is 0.0376414700000005 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_BiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85224100
_cell_length_b 5.73430900
_cell_length_c 5.75015261
_cell_angle_alpha 78.89815893
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPd
_chemical_formula_sum 'Bi8 Pd8'
_cell_volume 351.13628233
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.28720200 0.11313800 0.84859200 1
Bi Bi1 1 0.78720200 0.88686200 0.15140800 1
Bi Bi2 1 0.29249600 0.64054800 0.39682700 1
Bi Bi3 1 0.79249600 0.35945200 0.60317300 1
Bi Bi4 1 0.50903700 0.11669700 0.34357200 1
Bi Bi5 1 0.00903700 0.88330300 0.65642800 1
Bi Bi6 1 0.50492900 0.64930400 0.89465200 1
Bi Bi7 1 0.00492900 0.35069600 0.10534800 1
Pd Pd8 1 0.55926900 0.17045400 0.82403900 1
Pd Pd9 1 0.05926900 0.82954600 0.17596100 1
Pd Pd10 1 0.56651900 0.59765600 0.40863800 1
Pd Pd11 1 0.06651900 0.40234400 0.59136200 1
Pd Pd12 1 0.73534600 0.84265700 0.66777500 1
Pd Pd13 1 0.23534600 0.15734300 0.33222500 1
Pd Pd14 1 0.73030400 0.40626600 0.08783100 1
Pd Pd15 1 0.23030400 0.59373400 0.91216900 1
| null | Description: formula is BiPd e_above_hull is 0.0083595524999999 and spacegroup is 4. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31809284
_cell_length_b 9.31809284
_cell_length_c 5.64080700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.76660774
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Mg
_chemical_formula_sum 'Tb5 Mg1'
_cell_volume 185.32066598
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00148400 0.99851600 0.00000000 1
Tb Tb1 1 0.67109400 0.32890600 0.00000000 1
Tb Tb2 1 0.33228600 0.66771400 0.00000000 1
Tb Tb3 1 0.55458200 0.44541800 0.50000000 1
Tb Tb4 1 0.88498500 0.11501500 0.50000000 1
Mg Mg5 1 0.22223900 0.77776100 0.50000000 1
| null | Description: formula is Tb5Mg e_above_hull is 0.0673522500000007 and spacegroup is 38. Generate the CIF file for this compound. |
# generated using pymatgen
data_DyZrRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71905530
_cell_length_b 4.71905530
_cell_length_c 4.71905530
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyZrRu2
_chemical_formula_sum 'Dy1 Zr1 Ru2'
_cell_volume 74.31050295
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is DyZrRu2 e_above_hull is 0.0014644738281237 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_ScAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12293962
_cell_length_b 5.20775335
_cell_length_c 8.36926200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.55063236
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAlFe
_chemical_formula_sum 'Sc4 Al4 Fe4'
_cell_volume 192.28743245
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.66597300 0.33297200 0.55177300 1
Sc Sc1 1 0.34009600 0.67005800 0.42432300 1
Sc Sc2 1 0.34009600 0.67005800 0.07567700 1
Sc Sc3 1 0.66597300 0.33297200 0.94822700 1
Al Al4 1 0.98519600 0.99258900 0.48574100 1
Al Al5 1 0.98519600 0.99258900 0.01425900 1
Al Al6 1 0.17704400 0.34225900 0.75000000 1
Al Al7 1 0.17702500 0.83477400 0.75000000 1
Fe Fe8 1 0.66686900 0.83343600 0.75000000 1
Fe Fe9 1 0.82456200 0.64308700 0.25000000 1
Fe Fe10 1 0.82457500 0.18149800 0.25000000 1
Fe Fe11 1 0.34739300 0.17370800 0.25000000 1
| null | Description: formula is ScAlFe e_above_hull is 0.0 and spacegroup is 38. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiFe(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16427069
_cell_length_b 6.16427069
_cell_length_c 8.30347605
_cell_angle_alpha 82.67357696
_cell_angle_beta 82.67357696
_cell_angle_gamma 126.06705264
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe(CO3)2
_chemical_formula_sum 'Li2 Fe2 C4 O12'
_cell_volume 244.74952340
_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 0.54544400 0.71813400 0.65595600 1
Li Li1 1 0.71813400 0.54544400 0.15595600 1
Fe Fe2 1 0.17055800 0.90401400 0.50001500 1
Fe Fe3 1 0.90401400 0.17055800 0.00001500 1
C C4 1 0.94767300 0.61524100 0.78968100 1
C C5 1 0.99704400 0.15000000 0.70523700 1
C C6 1 0.61524100 0.94767300 0.28968100 1
C C7 1 0.15000000 0.99704400 0.20523700 1
O O8 1 0.84489800 0.45979900 0.94254000 1
O O9 1 0.20208700 0.84180700 0.74059600 1
O O10 1 0.18004100 0.35818300 0.75833400 1
O O11 1 0.75722400 0.96355900 0.81391500 1
O O12 1 0.04144500 0.12312800 0.55641200 1
O O13 1 0.80583200 0.55286700 0.67705400 1
O O14 1 0.45979900 0.84489800 0.44254000 1
O O15 1 0.35818300 0.18004100 0.25833400 1
O O16 1 0.55286700 0.80583200 0.17705400 1
O O17 1 0.84180700 0.20208700 0.24059600 1
O O18 1 0.96355900 0.75722400 0.31391500 1
O O19 1 0.12312800 0.04144500 0.05641200 1
| null | Description: formula is LiFe(CO3)2 e_above_hull is 0.0791916930000029 and spacegroup is 9. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cu3Mo2(HO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40273900
_cell_length_b 5.68633589
_cell_length_c 7.61052594
_cell_angle_alpha 103.42623327
_cell_angle_beta 106.50203247
_cell_angle_gamma 97.32935825
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Mo2(HO5)2
_chemical_formula_sum 'Cu3 Mo2 H2 O10'
_cell_volume 213.30496880
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22881600 0.08620600 0.19289200 1
Cu Cu1 1 0.77118400 0.91379400 0.80710800 1
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1
Mo Mo3 1 0.68554500 0.72083100 0.30809700 1
Mo Mo4 1 0.31445500 0.27916900 0.69190300 1
H H5 1 0.77083000 0.17334500 0.13233900 1
H H6 1 0.22917000 0.82665500 0.86766100 1
O O7 1 0.89283700 0.17928400 0.05803200 1
O O8 1 0.43681700 0.45412100 0.16748700 1
O O9 1 0.97893700 0.70344400 0.23687000 1
O O10 1 0.57213500 0.99808100 0.26888400 1
O O11 1 0.23082200 0.26579100 0.44455000 1
O O12 1 0.76917800 0.73420900 0.55545000 1
O O13 1 0.42786500 0.00191900 0.73111600 1
O O14 1 0.02106300 0.29655600 0.76313000 1
O O15 1 0.56318300 0.54587900 0.83251300 1
O O16 1 0.10716300 0.82071600 0.94196800 1
| null | Description: formula is Cu3Mo2(HO5)2 e_above_hull is 0.0296434238235274 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2AgMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44442302
_cell_length_b 7.44442302
_cell_length_c 7.44442302
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgMoCl6
_chemical_formula_sum 'Cs2 Ag1 Mo1 Cl6'
_cell_volume 291.72801200
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76439400 0.23560600 0.23560600 1
Cl Cl5 1 0.23560600 0.23560600 0.76439400 1
Cl Cl6 1 0.23560600 0.76439400 0.76439400 1
Cl Cl7 1 0.23560600 0.76439400 0.23560600 1
Cl Cl8 1 0.76439400 0.23560600 0.76439400 1
Cl Cl9 1 0.76439400 0.76439400 0.23560600 1
| null | Description: formula is Cs2AgMoCl6 e_above_hull is 0.0434381183333343 and spacegroup is 225. Generate the CIF file for this compound. |