output
stringlengths 692
1.73k
⌀ | instruction
float64 | input
stringlengths 102
139
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|---|---|---|
# generated using pymatgen
data_V4(OF3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39196127
_cell_length_b 5.39196127
_cell_length_c 9.07536502
_cell_angle_alpha 74.15986320
_cell_angle_beta 74.15986320
_cell_angle_gamma 58.28725012
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4(OF3)3
_chemical_formula_sum 'V4 O3 F9'
_cell_volume 213.21330200
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75014800 0.47810500 0.62052600 1
V V1 1 0.52189500 0.24985200 0.37947400 1
V V2 1 0.21635100 0.02172300 0.12966800 1
V V3 1 0.97827700 0.78364900 0.87033200 1
O O4 1 0.70527400 0.29472600 0.50000000 1
O O5 1 0.83971100 0.14370700 0.79212800 1
O O6 1 0.85629300 0.16028900 0.20787200 1
F F7 1 0.33408700 0.67282200 0.29411200 1
F F8 1 0.32717800 0.66591300 0.70588800 1
F F9 1 0.77928800 0.70293100 0.75070900 1
F F10 1 0.17212500 0.32675700 0.54637500 1
F F11 1 0.16824900 0.33872700 0.95162400 1
F F12 1 0.29706900 0.22071200 0.24929100 1
F F13 1 0.21953900 0.78046100 0.00000000 1
F F14 1 0.66127300 0.83175100 0.04837600 1
F F15 1 0.67324300 0.82787500 0.45362500 1
| null |
Description: formula is V4(OF3)3 e_above_hull is 0.0078152668750002 and spacegroup is 5. Generate the CIF file for this compound.
|
# generated using pymatgen
data_PrTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16837900
_cell_length_b 7.80410500
_cell_length_c 10.32462400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTeAs
_chemical_formula_sum 'Pr4 Te4 As4'
_cell_volume 335.86484441
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.72560100 0.84264800 1
Pr Pr1 1 0.75000000 0.27439900 0.15735200 1
Pr Pr2 1 0.75000000 0.77439900 0.34264800 1
Pr Pr3 1 0.25000000 0.22560100 0.65735200 1
Te Te4 1 0.25000000 0.59095300 0.14903100 1
Te Te5 1 0.75000000 0.40904700 0.85096900 1
Te Te6 1 0.75000000 0.90904700 0.64903100 1
Te Te7 1 0.25000000 0.09095300 0.35096900 1
As As8 1 0.25000000 0.59187900 0.53873900 1
As As9 1 0.75000000 0.40812100 0.46126100 1
As As10 1 0.75000000 0.90812100 0.03873900 1
As As11 1 0.25000000 0.09187900 0.96126100 1
| null |
Description: formula is PrTeAs e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound.
|
# generated using pymatgen
data_LiMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57169141
_cell_length_b 4.57169141
_cell_length_c 4.57169141
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMgAu2
_chemical_formula_sum 'Li1 Mg1 Au2'
_cell_volume 67.56405806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| null |
Description: formula is LiMgAu2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_MgSnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17400991
_cell_length_b 7.17400991
_cell_length_c 7.17400991
_cell_angle_alpha 131.24430631
_cell_angle_beta 131.24430631
_cell_angle_gamma 71.42521393
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSnP2
_chemical_formula_sum 'Mg2 Sn2 P4'
_cell_volume 204.29460806
_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 0.25000000 0.75000000 0.50000000 1
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1
Sn Sn2 1 0.75000000 0.25000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
P P4 1 0.62751200 0.62500000 0.50251200 1
P P5 1 0.87500000 0.37248800 0.99748800 1
P P6 1 0.37500000 0.87751200 0.00251200 1
P P7 1 0.12248800 0.12500000 0.49748800 1
| null |
Description: formula is MgSnP2 e_above_hull is 0.0100457342499993 and spacegroup is 122. Generate the CIF file for this compound.
|
# generated using pymatgen
data_TeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57553300
_cell_length_b 6.22214700
_cell_length_c 9.83374300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeF4
_chemical_formula_sum 'Te4 F16'
_cell_volume 341.15010704
_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
Te Te0 1 0.15430100 0.99570500 0.62470900 1
Te Te1 1 0.34569900 0.00429500 0.12470900 1
Te Te2 1 0.65430100 0.50429500 0.37529100 1
Te Te3 1 0.84569900 0.49570500 0.87529100 1
F F4 1 0.70074600 0.23769200 0.94584800 1
F F5 1 0.08520000 0.84330600 0.04385100 1
F F6 1 0.58520000 0.65669400 0.95614900 1
F F7 1 0.43770100 0.71393100 0.25001600 1
F F8 1 0.14056800 0.03546000 0.27529700 1
F F9 1 0.35943200 0.96454000 0.77529700 1
F F10 1 0.64056800 0.46454000 0.72470300 1
F F11 1 0.41480000 0.15669400 0.54385100 1
F F12 1 0.06229900 0.28606900 0.75001600 1
F F13 1 0.85943200 0.53546000 0.22470300 1
F F14 1 0.91480000 0.34330600 0.45614900 1
F F15 1 0.29925400 0.73769200 0.55415200 1
F F16 1 0.56229900 0.21393100 0.24998400 1
F F17 1 0.79925400 0.76230800 0.44584800 1
F F18 1 0.93770100 0.78606900 0.74998400 1
F F19 1 0.20074600 0.26230800 0.05415200 1
| null |
Description: formula is TeF4 e_above_hull is 0.0 and spacegroup is 19. Generate the CIF file for this compound.
|
# generated using pymatgen
data_NaErF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58831772
_cell_length_b 6.58831772
_cell_length_c 6.58831772
_cell_angle_alpha 131.09260709
_cell_angle_beta 131.09260709
_cell_angle_gamma 71.66598708
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaErF4
_chemical_formula_sum 'Na2 Er2 F8'
_cell_volume 158.91691454
_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 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.75000000 0.25000000 0.50000000 1
Er Er2 1 0.50000000 0.50000000 0.00000000 1
Er Er3 1 0.25000000 0.75000000 0.50000000 1
F F4 1 0.37500000 0.39679700 0.52179700 1
F F5 1 0.87500000 0.85320300 0.47820300 1
F F6 1 0.14679700 0.12500000 0.52179700 1
F F7 1 0.60320300 0.12500000 0.97820300 1
F F8 1 0.87500000 0.39679700 0.02179700 1
F F9 1 0.60320300 0.62500000 0.47820300 1
F F10 1 0.14679700 0.62500000 0.02179700 1
F F11 1 0.37500000 0.85320300 0.97820300 1
| null |
Description: formula is NaErF4 e_above_hull is 0.0 and spacegroup is 141. Generate the CIF file for this compound.
|
# generated using pymatgen
data_LuFeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71929703
_cell_length_b 3.71929703
_cell_length_c 3.47135300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.93095735
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuFeC2
_chemical_formula_sum 'Lu1 Fe1 C2'
_cell_volume 46.39852471
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00455900 0.99544100 0.00000000 1
Fe Fe1 1 0.61301400 0.38698600 0.50000000 1
C C2 1 0.45379700 0.85637000 0.50000000 1
C C3 1 0.14363000 0.54620300 0.50000000 1
| null |
Description: formula is LuFeC2 e_above_hull is 0.0 and spacegroup is 38. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Sb2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87034000
_cell_length_b 11.23080100
_cell_length_c 12.13389700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2S3
_chemical_formula_sum 'Sb8 S12'
_cell_volume 527.42432346
_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
Sb Sb0 1 0.75000000 0.46659600 0.85905400 1
Sb Sb1 1 0.25000000 0.53340400 0.14094600 1
Sb Sb2 1 0.25000000 0.96659600 0.64094600 1
Sb Sb3 1 0.75000000 0.03340400 0.35905400 1
Sb Sb4 1 0.25000000 0.17181000 0.96603800 1
Sb Sb5 1 0.75000000 0.82819000 0.03396200 1
Sb Sb6 1 0.75000000 0.67181000 0.53396200 1
Sb Sb7 1 0.25000000 0.32819000 0.46603800 1
S S8 1 0.75000000 0.05716500 0.87589600 1
S S9 1 0.25000000 0.94283500 0.12410400 1
S S10 1 0.25000000 0.55716500 0.62410400 1
S S11 1 0.75000000 0.44283500 0.37589600 1
S S12 1 0.75000000 0.37510700 0.04529100 1
S S13 1 0.25000000 0.62489300 0.95470900 1
S S14 1 0.25000000 0.87510700 0.45470900 1
S S15 1 0.75000000 0.12489300 0.54529100 1
S S16 1 0.25000000 0.18794000 0.30080000 1
S S17 1 0.75000000 0.81206000 0.69920000 1
S S18 1 0.75000000 0.68794000 0.19920000 1
S S19 1 0.25000000 0.31206000 0.80080000 1
| null |
Description: formula is Sb2S3 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Li3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05949486
_cell_length_b 5.05949486
_cell_length_c 5.05949486
_cell_angle_alpha 131.54249696
_cell_angle_beta 131.54249696
_cell_angle_gamma 70.95257011
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Hg
_chemical_formula_sum 'Li3 Hg1'
_cell_volume 71.05088669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.50000000 1
Li Li1 1 0.25000000 0.75000000 0.50000000 1
Li Li2 1 0.50000000 0.50000000 0.00000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is Li3Hg e_above_hull is 0.0025965574999999 and spacegroup is 139. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Eu2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07778734
_cell_length_b 4.07659900
_cell_length_c 8.77888300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.00411880
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2CuSi3
_chemical_formula_sum 'Eu2 Cu1 Si3'
_cell_volume 126.38935089
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.99992200 0.00009600 0.00771100 1
Eu Eu1 1 0.99992200 0.00009600 0.49228900 1
Cu Cu2 1 0.66661900 0.66671400 0.25000000 1
Si Si3 1 0.66663600 0.66656000 0.75000000 1
Si Si4 1 0.33338100 0.33315000 0.25000000 1
Si Si5 1 0.33332000 0.33338300 0.75000000 1
| null |
Description: formula is Eu2CuSi3 e_above_hull is 0.0777149216666659 and spacegroup is 187. Generate the CIF file for this compound.
|
# generated using pymatgen
data_KSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48603911
_cell_length_b 6.48603911
_cell_length_c 6.97694989
_cell_angle_alpha 68.97965401
_cell_angle_beta 68.97965401
_cell_angle_gamma 93.73826911
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSbS2
_chemical_formula_sum 'K2 Sb2 S4'
_cell_volume 249.33617509
_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 0.85782700 0.14217300 0.75000000 1
K K1 1 0.14217300 0.85782700 0.25000000 1
Sb Sb2 1 0.58509200 0.41490800 0.25000000 1
Sb Sb3 1 0.41490800 0.58509200 0.75000000 1
S S4 1 0.62665300 0.78045600 0.27988100 1
S S5 1 0.21954400 0.37334700 0.22011900 1
S S6 1 0.78045600 0.62665300 0.77988100 1
S S7 1 0.37334700 0.21954400 0.72011900 1
| null |
Description: formula is KSbS2 e_above_hull is 0.0 and spacegroup is 15. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Lu2Fe2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55301450
_cell_length_b 5.55301450
_cell_length_c 6.59860363
_cell_angle_alpha 53.69718036
_cell_angle_beta 53.69718036
_cell_angle_gamma 40.90610317
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Fe2Si2C
_chemical_formula_sum 'Lu2 Fe2 Si2 C1'
_cell_volume 103.26846737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.55906700 0.55906700 0.17359600 1
Lu Lu1 1 0.44093300 0.44093300 0.82640400 1
Fe Fe2 1 0.20320400 0.20320400 0.69297300 1
Fe Fe3 1 0.79679600 0.79679600 0.30702700 1
Si Si4 1 0.15716300 0.15716300 0.39364700 1
Si Si5 1 0.84283700 0.84283700 0.60635300 1
C C6 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is Lu2Fe2Si2C e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Zr5Sn3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57820573
_cell_length_b 8.57820573
_cell_length_c 5.83728900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999790
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sn3B
_chemical_formula_sum 'Zr10 Sn6 B2'
_cell_volume 371.99298612
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.66666700 0.33333300 0.00000000 1
Zr Zr1 1 0.33333300 0.66666700 0.00000000 1
Zr Zr2 1 0.33333300 0.66666700 0.50000000 1
Zr Zr3 1 0.66666700 0.33333300 0.50000000 1
Zr Zr4 1 0.77011800 0.77011800 0.75000000 1
Zr Zr5 1 0.22988200 0.00000000 0.75000000 1
Zr Zr6 1 0.00000000 0.22988200 0.75000000 1
Zr Zr7 1 0.22988200 0.22988200 0.25000000 1
Zr Zr8 1 0.77011800 0.00000000 0.25000000 1
Zr Zr9 1 0.00000000 0.77011800 0.25000000 1
Sn Sn10 1 0.39792500 0.39792500 0.75000000 1
Sn Sn11 1 0.60207500 0.00000000 0.75000000 1
Sn Sn12 1 0.00000000 0.60207500 0.75000000 1
Sn Sn13 1 0.60207500 0.60207500 0.25000000 1
Sn Sn14 1 0.39792500 0.00000000 0.25000000 1
Sn Sn15 1 0.00000000 0.39792500 0.25000000 1
B B16 1 0.00000000 0.00000000 0.00000000 1
B B17 1 0.00000000 0.00000000 0.50000000 1
| null |
Description: formula is Zr5Sn3B e_above_hull is 0.0 and spacegroup is 193. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Y2Pd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95218800
_cell_length_b 7.95218800
_cell_length_c 3.64017000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Pd2Pb
_chemical_formula_sum 'Y4 Pd4 Pb2'
_cell_volume 230.19450045
_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 0.67170200 0.17170200 0.50000000 1
Y Y1 1 0.17170200 0.32829800 0.50000000 1
Y Y2 1 0.82829800 0.67170200 0.50000000 1
Y Y3 1 0.32829800 0.82829800 0.50000000 1
Pd Pd4 1 0.87485500 0.37485500 0.00000000 1
Pd Pd5 1 0.37485500 0.12514500 0.00000000 1
Pd Pd6 1 0.62514500 0.87485500 0.00000000 1
Pd Pd7 1 0.12514500 0.62514500 0.00000000 1
Pb Pb8 1 0.00000000 0.00000000 0.00000000 1
Pb Pb9 1 0.50000000 0.50000000 0.00000000 1
| null |
Description: formula is Y2Pd2Pb e_above_hull is 0.0 and spacegroup is 127. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Lu3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02589198
_cell_length_b 6.02589198
_cell_length_c 6.02589198
_cell_angle_alpha 131.08977686
_cell_angle_beta 131.08977686
_cell_angle_gamma 71.67048125
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Th
_chemical_formula_sum 'Lu3 Th1'
_cell_volume 121.60331670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.25000000 0.50000000 1
Lu Lu1 1 0.25000000 0.75000000 0.50000000 1
Lu Lu2 1 0.50000000 0.50000000 0.00000000 1
Th Th3 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is Lu3Th e_above_hull is 0.039100255000001 and spacegroup is 139. Generate the CIF file for this compound.
|
# generated using pymatgen
data_ZnIn2Cu2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41496347
_cell_length_b 10.41496347
_cell_length_c 5.53716272
_cell_angle_alpha 74.63066768
_cell_angle_beta 74.63066768
_cell_angle_gamma 21.80948903
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnIn2Cu2S5
_chemical_formula_sum 'Zn1 In2 Cu2 S5'
_cell_volume 214.86270599
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59545700 0.59545700 0.40518700 1
In In1 1 0.19897400 0.19897400 0.80938500 1
In In2 1 0.40359300 0.40359300 0.59826700 1
Cu Cu3 1 0.00051600 0.00051600 0.99227800 1
Cu Cu4 1 0.80096600 0.80096600 0.19694400 1
S S5 1 0.50466500 0.50466500 0.76618600 1
S S6 1 0.09354200 0.09354200 0.16366600 1
S S7 1 0.70103200 0.70103200 0.52322800 1
S S8 1 0.30068900 0.30068900 0.97485800 1
S S9 1 0.90056800 0.90056800 0.32000200 1
| null |
Description: formula is ZnIn2Cu2S5 e_above_hull is 0.0266995125714286 and spacegroup is 8. Generate the CIF file for this compound.
|
# generated using pymatgen
data_NbAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44028453
_cell_length_b 6.44028453
_cell_length_c 6.56928817
_cell_angle_alpha 73.00807204
_cell_angle_beta 73.00807204
_cell_angle_gamma 34.42589131
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAlO4
_chemical_formula_sum 'Nb2 Al2 O8'
_cell_volume 146.65543927
_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 0.10463700 0.10463700 0.76224600 1
Nb Nb1 1 0.89536300 0.89536300 0.23775400 1
Al Al2 1 0.79781800 0.79781800 0.82442700 1
Al Al3 1 0.20218200 0.20218200 0.17557300 1
O O4 1 0.35628800 0.35628800 0.20411800 1
O O5 1 0.64371200 0.64371200 0.79588200 1
O O6 1 0.73701300 0.73701300 0.14081500 1
O O7 1 0.26298700 0.26298700 0.85918500 1
O O8 1 0.85927400 0.85927400 0.52790000 1
O O9 1 0.14072600 0.14072600 0.47210000 1
O O10 1 0.94275900 0.94275900 0.86097900 1
O O11 1 0.05724100 0.05724100 0.13902100 1
| null |
Description: formula is NbAlO4 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ti5Sn3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31992936
_cell_length_b 8.31992936
_cell_length_c 5.65634200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999492
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5Sn3Au
_chemical_formula_sum 'Ti10 Sn6 Au2'
_cell_volume 339.08266852
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.28176900 0.00000000 0.75000000 1
Ti Ti1 1 0.71823100 0.00000000 0.25000000 1
Ti Ti2 1 0.00000000 0.28176900 0.75000000 1
Ti Ti3 1 0.00000000 0.71823100 0.25000000 1
Ti Ti4 1 0.71823100 0.71823100 0.75000000 1
Ti Ti5 1 0.28176900 0.28176900 0.25000000 1
Ti Ti6 1 0.33333300 0.66666700 0.50000000 1
Ti Ti7 1 0.66666700 0.33333300 0.50000000 1
Ti Ti8 1 0.66666700 0.33333300 0.00000000 1
Ti Ti9 1 0.33333300 0.66666700 0.00000000 1
Sn Sn10 1 0.61800400 0.00000000 0.75000000 1
Sn Sn11 1 0.38199600 0.00000000 0.25000000 1
Sn Sn12 1 0.00000000 0.61800400 0.75000000 1
Sn Sn13 1 0.00000000 0.38199600 0.25000000 1
Sn Sn14 1 0.38199600 0.38199600 0.75000000 1
Sn Sn15 1 0.61800400 0.61800400 0.25000000 1
Au Au16 1 0.00000000 0.00000000 0.50000000 1
Au Au17 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is Ti5Sn3Au e_above_hull is 0.0112646904444444 and spacegroup is 193. Generate the CIF file for this compound.
|
# generated using pymatgen
data_MgPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43158061
_cell_length_b 8.43158061
_cell_length_c 8.43158061
_cell_angle_alpha 152.71562968
_cell_angle_beta 152.71562968
_cell_angle_gamma 38.96915617
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPd3
_chemical_formula_sum 'Mg2 Pd6'
_cell_volume 125.74042862
_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 0.12368800 0.12368800 0.00000000 1
Mg Mg1 1 0.87631200 0.87631200 0.00000000 1
Pd Pd2 1 0.00000000 0.50000000 0.50000000 1
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1
Pd Pd4 1 0.25000000 0.75000000 0.50000000 1
Pd Pd5 1 0.75000000 0.25000000 0.50000000 1
Pd Pd6 1 0.37442900 0.37442900 0.00000000 1
Pd Pd7 1 0.62557100 0.62557100 0.00000000 1
| null |
Description: formula is MgPd3 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54838787
_cell_length_b 3.54838787
_cell_length_c 5.84127500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999757
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb
_chemical_formula_sum Pb2
_cell_volume 63.69428502
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.33333300 0.66666700 0.25000000 1
Pb Pb1 1 0.66666700 0.33333300 0.75000000 1
| null |
Description: formula is Pb e_above_hull is 0.0142713200000001 and spacegroup is 194. Generate the CIF file for this compound.
|
# generated using pymatgen
data_DyNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06133810
_cell_length_b 4.06133810
_cell_length_c 3.87724100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000167
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiAs
_chemical_formula_sum 'Dy1 Ni1 As1'
_cell_volume 55.38494288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50000000 1
Ni Ni1 1 0.33333300 0.66666700 0.00000000 1
As As2 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is DyNiAs e_above_hull is 0.0034895008333331 and spacegroup is 187. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Mn5Fe5C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48220513
_cell_length_b 4.99945512
_cell_length_c 6.23565941
_cell_angle_alpha 97.11234893
_cell_angle_beta 68.98878583
_cell_angle_gamma 89.89569907
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5Fe5C4
_chemical_formula_sum 'Mn5 Fe5 C4'
_cell_volume 129.27663259
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63314200 0.69084900 0.56896600 1
Mn Mn1 1 0.80364600 0.19324200 0.56773200 1
Mn Mn2 1 0.37226100 0.30859300 0.43165200 1
Mn Mn3 1 0.43301200 0.74865800 0.99890200 1
Mn Mn4 1 0.56766500 0.24892500 0.99882200 1
Fe Fe5 1 0.81402200 0.91892100 0.20189200 1
Fe Fe6 1 0.01246500 0.58017000 0.80024600 1
Fe Fe7 1 0.18267500 0.08069200 0.80226600 1
Fe Fe8 1 0.98413000 0.41978600 0.19973000 1
Fe Fe9 1 0.20194400 0.80864900 0.42877100 1
C C10 1 0.57311300 0.57744500 0.22269400 1
C C11 1 0.79472000 0.92294000 0.77767200 1
C C12 1 0.42508800 0.42337200 0.77663100 1
C C13 1 0.20211500 0.07775800 0.22402400 1
| null |
Description: formula is Mn5Fe5C4 e_above_hull is 0.0545187242546578 and spacegroup is 1. Generate the CIF file for this compound.
|
# generated using pymatgen
data_CsIO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76897800
_cell_length_b 6.73925800
_cell_length_c 6.82515100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsIO3
_chemical_formula_sum 'Cs2 I2 O6'
_cell_volume 219.35607471
_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 0.99534500 0.00000000 0.48939800 1
Cs Cs1 1 0.00465500 0.50000000 0.98939800 1
I I2 1 0.47585200 0.00000000 0.00639600 1
I I3 1 0.52414800 0.50000000 0.50639600 1
O O4 1 0.90451800 0.50000000 0.46721500 1
O O5 1 0.48738900 0.71012200 0.67500000 1
O O6 1 0.48738900 0.28987800 0.67500000 1
O O7 1 0.51261100 0.21012200 0.17500000 1
O O8 1 0.09548200 0.00000000 0.96721500 1
O O9 1 0.51261100 0.78987800 0.17500000 1
| null |
Description: formula is CsIO3 e_above_hull is 0.0 and spacegroup is 31. Generate the CIF file for this compound.
|
# generated using pymatgen
data_K4CaU3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51360003
_cell_length_b 7.51360003
_cell_length_c 7.51360003
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4CaU3O12
_chemical_formula_sum 'K4 Ca1 U3 O12'
_cell_volume 326.52942771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.00000000 1
K K1 1 0.50000000 0.00000000 0.00000000 1
K K2 1 0.00000000 0.00000000 0.50000000 1
K K3 1 0.50000000 0.50000000 0.50000000 1
Ca Ca4 1 0.00000000 0.00000000 0.00000000 1
U U5 1 0.50000000 0.00000000 0.50000000 1
U U6 1 0.00000000 0.50000000 0.50000000 1
U U7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.25000000 0.75000000 0.50000000 1
O O9 1 0.75000000 0.50000000 0.25000000 1
O O10 1 0.25000000 0.50000000 0.75000000 1
O O11 1 0.50000000 0.75000000 0.25000000 1
O O12 1 0.50000000 0.25000000 0.75000000 1
O O13 1 0.75000000 0.25000000 0.50000000 1
O O14 1 0.72660400 0.72660400 0.00000000 1
O O15 1 0.27339600 0.00000000 0.27339600 1
O O16 1 0.27339600 0.27339600 0.00000000 1
O O17 1 0.00000000 0.27339600 0.27339600 1
O O18 1 0.00000000 0.72660400 0.72660400 1
O O19 1 0.72660400 0.00000000 0.72660400 1
| null |
Description: formula is K4CaU3O12 e_above_hull is 0.0 and spacegroup is 229. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Yb(NdS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41414891
_cell_length_b 7.41414891
_cell_length_c 7.41414891
_cell_angle_alpha 109.56886453
_cell_angle_beta 109.56886453
_cell_angle_gamma 109.27610886
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(NdS2)2
_chemical_formula_sum 'Yb2 Nd4 S8'
_cell_volume 313.73158785
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.75000000 0.25000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Nd Nd2 1 0.87500000 0.49652400 0.12152400 1
Nd Nd3 1 0.24652400 0.12500000 0.62152400 1
Nd Nd4 1 0.37500000 0.75347600 0.87847600 1
Nd Nd5 1 0.50347600 0.62500000 0.37847600 1
S S6 1 0.77260000 0.87600700 0.25219100 1
S S7 1 0.12618400 0.37399300 0.39659300 1
S S8 1 0.97740000 0.72959100 0.60340700 1
S S9 1 0.27040900 0.87381600 0.24780900 1
S S10 1 0.12399300 0.37618400 0.89659300 1
S S11 1 0.62600700 0.02260000 0.75219100 1
S S12 1 0.47959100 0.22740000 0.10340700 1
S S13 1 0.62381600 0.52040900 0.74780900 1
| null |
Description: formula is Yb(NdS2)2 e_above_hull is 0.0014798196428591 and spacegroup is 122. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ba(GaH)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57045823
_cell_length_b 4.57045823
_cell_length_c 4.91915800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000332
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(GaH)2
_chemical_formula_sum 'Ba1 Ga2 H2'
_cell_volume 88.98993254
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.33333300 0.66666700 0.46839600 1
Ga Ga2 1 0.66666700 0.33333300 0.53160400 1
H H3 1 0.33333300 0.66666700 0.12451500 1
H H4 1 0.66666700 0.33333300 0.87548500 1
| null |
Description: formula is Ba(GaH)2 e_above_hull is 0.0 and spacegroup is 164. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Tb2AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44264133
_cell_length_b 5.44264133
_cell_length_c 5.44264133
_cell_angle_alpha 135.81333234
_cell_angle_beta 119.26888109
_cell_angle_gamma 78.11303599
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2AlNi2
_chemical_formula_sum 'Tb2 Al1 Ni2'
_cell_volume 95.21405113
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70578700 0.20578700 0.50000000 1
Tb Tb1 1 0.29421300 0.79421300 0.50000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.27423000 0.50000000 0.77423000 1
Ni Ni4 1 0.72577000 0.50000000 0.22577000 1
| null |
Description: formula is Tb2AlNi2 e_above_hull is 0.0 and spacegroup is 71. Generate the CIF file for this compound.
|
# generated using pymatgen
data_CuBiSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94971300
_cell_length_b 3.94971300
_cell_length_c 9.06750500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBiSeO
_chemical_formula_sum 'Cu2 Bi2 Se2 O2'
_cell_volume 141.45518876
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.50000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Bi Bi2 1 0.00000000 0.50000000 0.86017900 1
Bi Bi3 1 0.50000000 0.00000000 0.13982100 1
Se Se4 1 0.50000000 0.00000000 0.67282400 1
Se Se5 1 0.00000000 0.50000000 0.32717600 1
O O6 1 0.50000000 0.50000000 0.00000000 1
O O7 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is CuBiSeO e_above_hull is 0.0 and spacegroup is 129. Generate the CIF file for this compound.
|
# generated using pymatgen
data_CeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52549299
_cell_length_b 3.52549299
_cell_length_c 3.52549299
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeO
_chemical_formula_sum 'Ce1 O1'
_cell_volume 30.98450543
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
O O1 1 0.50000000 0.50000000 0.50000000 1
| null |
Description: formula is CeO e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Rb2CrCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89346161
_cell_length_b 8.89346161
_cell_length_c 8.89346161
_cell_angle_alpha 146.81123373
_cell_angle_beta 146.81123373
_cell_angle_gamma 47.64336301
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CrCl4
_chemical_formula_sum 'Rb2 Cr1 Cl4'
_cell_volume 209.94297971
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63945900 0.63945900 0.00000000 1
Rb Rb1 1 0.36054100 0.36054100 0.00000000 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.00000000 0.50000000 0.50000000 1
Cl Cl4 1 0.84954800 0.84954800 0.00000000 1
Cl Cl5 1 0.50000000 0.00000000 0.50000000 1
Cl Cl6 1 0.15045200 0.15045200 0.00000000 1
| null |
Description: formula is Rb2CrCl4 e_above_hull is 0.0089586585714283 and spacegroup is 139. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Hf2CuTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60988932
_cell_length_b 4.60988932
_cell_length_c 4.60988932
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CuTc
_chemical_formula_sum 'Hf2 Cu1 Tc1'
_cell_volume 69.27180402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Hf Hf1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is Hf2CuTc e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29395697
_cell_length_b 5.29395697
_cell_length_c 5.29395690
_cell_angle_alpha 32.80014196
_cell_angle_beta 32.80014196
_cell_angle_gamma 32.80014611
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAl
_chemical_formula_sum 'Mg1 Al1'
_cell_volume 38.73318247
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is MgAl e_above_hull is 0.0753495687500027 and spacegroup is 166. Generate the CIF file for this compound.
|
# generated using pymatgen
data_SrMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43647625
_cell_length_b 6.43647625
_cell_length_c 6.43647625
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg2
_chemical_formula_sum 'Sr2 Mg4'
_cell_volume 188.55129279
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.62500000 0.62500000 0.12500000 1
Mg Mg3 1 0.62500000 0.12500000 0.62500000 1
Mg Mg4 1 0.12500000 0.62500000 0.62500000 1
Mg Mg5 1 0.62500000 0.62500000 0.62500000 1
| null |
Description: formula is SrMg2 e_above_hull is 0.0 and spacegroup is 227. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Sr2NbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69011655
_cell_length_b 5.69011655
_cell_length_c 9.85557097
_cell_angle_alpha 73.22134512
_cell_angle_beta 73.22134512
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NbFeO6
_chemical_formula_sum 'Sr4 Nb2 Fe2 O12'
_cell_volume 260.54244518
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
Sr Sr3 1 0.50000000 0.50000000 0.50000000 1
Nb Nb4 1 0.62500000 0.62500000 0.12500000 1
Nb Nb5 1 0.12500000 0.12500000 0.62500000 1
Fe Fe6 1 0.37500000 0.37500000 0.87500000 1
Fe Fe7 1 0.87500000 0.87500000 0.37500000 1
O O8 1 0.25113600 0.74962100 0.24962100 1
O O9 1 0.75113600 0.24962100 0.74962100 1
O O10 1 0.99886400 0.50037900 0.00037900 1
O O11 1 0.49886400 0.00037900 0.50037900 1
O O12 1 0.50037900 0.50037900 0.00037900 1
O O13 1 0.00037900 0.00037900 0.50037900 1
O O14 1 0.74962100 0.74962100 0.24962100 1
O O15 1 0.24962100 0.24962100 0.74962100 1
O O16 1 0.74962100 0.25113600 0.24962100 1
O O17 1 0.24962100 0.75113600 0.74962100 1
O O18 1 0.50037900 0.99886400 0.00037900 1
O O19 1 0.00037900 0.49886400 0.50037900 1
| null |
Description: formula is Sr2NbFeO6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Sr2Eu3Ge10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20230312
_cell_length_b 4.20230312
_cell_length_c 24.93014200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998611
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Eu3Ge10
_chemical_formula_sum 'Sr2 Eu3 Ge10'
_cell_volume 381.26785897
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.10046800 1
Sr Sr1 1 0.00000000 0.00000000 0.89953200 1
Eu Eu2 1 0.00000000 0.00000000 0.69972100 1
Eu Eu3 1 0.00000000 0.00000000 0.50000000 1
Eu Eu4 1 0.00000000 0.00000000 0.30027900 1
Ge Ge5 1 0.33333300 0.66666700 0.61969500 1
Ge Ge6 1 0.33333300 0.66666700 0.41979000 1
Ge Ge7 1 0.33333300 0.66666700 0.22145000 1
Ge Ge8 1 0.33333300 0.66666700 0.01953600 1
Ge Ge9 1 0.33333300 0.66666700 0.81758400 1
Ge Ge10 1 0.66666700 0.33333300 0.58021000 1
Ge Ge11 1 0.66666700 0.33333300 0.38030500 1
Ge Ge12 1 0.66666700 0.33333300 0.18241600 1
Ge Ge13 1 0.66666700 0.33333300 0.98046400 1
Ge Ge14 1 0.66666700 0.33333300 0.77855000 1
| null |
Description: formula is Sr2Eu3Ge10 e_above_hull is 0.0034269716666637 and spacegroup is 164. Generate the CIF file for this compound.
|
# generated using pymatgen
data_SrHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98940227
_cell_length_b 6.98940227
_cell_length_c 5.37060400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000255
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHg3
_chemical_formula_sum 'Sr2 Hg6'
_cell_volume 227.21333948
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.33333300 0.66666700 0.25000000 1
Sr Sr1 1 0.66666700 0.33333300 0.75000000 1
Hg Hg2 1 0.84265400 0.15734600 0.25000000 1
Hg Hg3 1 0.84265400 0.68530700 0.25000000 1
Hg Hg4 1 0.31469300 0.15734600 0.25000000 1
Hg Hg5 1 0.15734600 0.84265400 0.75000000 1
Hg Hg6 1 0.15734600 0.31469300 0.75000000 1
Hg Hg7 1 0.68530700 0.84265400 0.75000000 1
| null |
Description: formula is SrHg3 e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound.
|
# generated using pymatgen
data_KErO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56067374
_cell_length_b 6.56067374
_cell_length_c 6.56067322
_cell_angle_alpha 30.45181314
_cell_angle_beta 30.45181314
_cell_angle_gamma 30.45181046
_symmetry_Int_Tables_number 1
_chemical_formula_structural KErO2
_chemical_formula_sum 'K1 Er1 O2'
_cell_volume 64.29266686
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.77212800 0.77212800 0.77212800 1
O O3 1 0.22787200 0.22787200 0.22787200 1
| null |
Description: formula is KErO2 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Nb6Zn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09842339
_cell_length_b 5.09842400
_cell_length_c 9.63255029
_cell_angle_alpha 74.65410495
_cell_angle_beta 74.65410557
_cell_angle_gamma 59.99999605
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6Zn7
_chemical_formula_sum 'Nb6 Zn7'
_cell_volume 206.46938539
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83551200 0.83551200 0.49346500 1
Nb Nb1 1 0.16448800 0.16448800 0.50653500 1
Nb Nb2 1 0.64999200 0.64999200 0.05002300 1
Nb Nb3 1 0.35000800 0.35000800 0.94997700 1
Nb Nb4 1 0.54487100 0.54487100 0.36538700 1
Nb Nb5 1 0.45512900 0.45512900 0.63461300 1
Zn Zn6 1 0.00000000 0.00000000 0.00000000 1
Zn Zn7 1 0.90658700 0.90658700 0.77263800 1
Zn Zn8 1 0.41418700 0.90658700 0.77263800 1
Zn Zn9 1 0.90658700 0.41418700 0.77263800 1
Zn Zn10 1 0.09341300 0.09341300 0.22736200 1
Zn Zn11 1 0.58581300 0.09341300 0.22736200 1
Zn Zn12 1 0.09341300 0.58581300 0.22736200 1
| null |
Description: formula is Nb6Zn7 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ca(As2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29731820
_cell_length_b 7.29731820
_cell_length_c 3.81592000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000183
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(As2Rh3)2
_chemical_formula_sum 'Ca1 As4 Rh6'
_cell_volume 175.97722026
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
As As1 1 0.81113400 0.18886600 0.50000000 1
As As2 1 0.37773200 0.18886600 0.50000000 1
As As3 1 0.33333300 0.66666700 0.00000000 1
As As4 1 0.81113400 0.62226800 0.50000000 1
Rh Rh5 1 0.19967100 0.80032900 0.50000000 1
Rh Rh6 1 0.19967100 0.39934200 0.50000000 1
Rh Rh7 1 0.53482000 0.06964100 0.00000000 1
Rh Rh8 1 0.93035900 0.46518000 0.00000000 1
Rh Rh9 1 0.53482000 0.46518000 0.00000000 1
Rh Rh10 1 0.60065800 0.80032900 0.50000000 1
| null |
Description: formula is Ca(As2Rh3)2 e_above_hull is 0.0 and spacegroup is 187. Generate the CIF file for this compound.
|
# generated using pymatgen
data_KGdPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87325824
_cell_length_b 6.87325824
_cell_length_c 7.55011111
_cell_angle_alpha 76.26053228
_cell_angle_beta 76.26053228
_cell_angle_gamma 33.30718272
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGdPdO3
_chemical_formula_sum 'K2 Gd2 Pd2 O6'
_cell_volume 189.74876545
_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 0.64458200 0.64458200 0.43527000 1
K K1 1 0.35541800 0.35541800 0.56473000 1
Gd Gd2 1 0.65019200 0.65019200 0.92383200 1
Gd Gd3 1 0.34980800 0.34980800 0.07616800 1
Pd Pd4 1 0.99224400 0.99224400 0.77724200 1
Pd Pd5 1 0.00775600 0.00775600 0.22275800 1
O O6 1 0.82833000 0.82833000 0.87055900 1
O O7 1 0.84713200 0.84713200 0.26882800 1
O O8 1 0.49299400 0.49299400 0.81905800 1
O O9 1 0.17167000 0.17167000 0.12944100 1
O O10 1 0.50700600 0.50700600 0.18094200 1
O O11 1 0.15286800 0.15286800 0.73117200 1
| null |
Description: formula is KGdPdO3 e_above_hull is 0.0364514142499974 and spacegroup is 12. Generate the CIF file for this compound.
|
# generated using pymatgen
data_La3Bi4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04849842
_cell_length_b 9.04849842
_cell_length_c 9.04849842
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Bi4Au3
_chemical_formula_sum 'La6 Bi8 Au6'
_cell_volume 570.30562393
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.87500000 0.25000000 0.12500000 1
La La1 1 0.62500000 0.75000000 0.37500000 1
La La2 1 0.25000000 0.12500000 0.87500000 1
La La3 1 0.75000000 0.37500000 0.62500000 1
La La4 1 0.12500000 0.87500000 0.25000000 1
La La5 1 0.37500000 0.62500000 0.75000000 1
Bi Bi6 1 0.67413200 0.50000000 0.00000000 1
Bi Bi7 1 0.50000000 0.00000000 0.67413200 1
Bi Bi8 1 0.00000000 0.67413200 0.50000000 1
Bi Bi9 1 0.82586800 0.82586800 0.82586800 1
Bi Bi10 1 0.50000000 0.00000000 0.17413200 1
Bi Bi11 1 0.17413200 0.50000000 0.00000000 1
Bi Bi12 1 0.00000000 0.17413200 0.50000000 1
Bi Bi13 1 0.32586800 0.32586800 0.32586800 1
Au Au14 1 0.37500000 0.25000000 0.62500000 1
Au Au15 1 0.12500000 0.75000000 0.87500000 1
Au Au16 1 0.25000000 0.62500000 0.37500000 1
Au Au17 1 0.75000000 0.87500000 0.12500000 1
Au Au18 1 0.62500000 0.37500000 0.25000000 1
Au Au19 1 0.87500000 0.12500000 0.75000000 1
| null |
Description: formula is La3Bi4Au3 e_above_hull is 0.0 and spacegroup is 220. Generate the CIF file for this compound.
|
# generated using pymatgen
data_NaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86294000
_cell_length_b 5.31976365
_cell_length_c 5.54883534
_cell_angle_alpha 89.79357651
_cell_angle_beta 86.53718233
_cell_angle_gamma 89.44491918
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNO2
_chemical_formula_sum 'Na2 N2 O4'
_cell_volume 113.81411212
_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 0.74191700 0.75026300 0.20801800 1
Na Na1 1 0.25808300 0.24973700 0.79198200 1
N N2 1 0.74450100 0.75615000 0.65964100 1
N N3 1 0.25549900 0.24385000 0.34035900 1
O O4 1 0.23979900 0.05736800 0.19848900 1
O O5 1 0.24686200 0.45775700 0.23826700 1
O O6 1 0.76020100 0.94263200 0.80151100 1
O O7 1 0.75313800 0.54224300 0.76173300 1
| null |
Description: formula is NaNO2 e_above_hull is 0.0296335101562448 and spacegroup is 2. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ba3LaNb3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93219031
_cell_length_b 9.93219031
_cell_length_c 9.93218995
_cell_angle_alpha 34.14224127
_cell_angle_beta 34.14224127
_cell_angle_gamma 34.14223902
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3LaNb3O12
_chemical_formula_sum 'Ba3 La1 Nb3 O12'
_cell_volume 275.17611772
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71027000 0.71027000 0.71027000 1
Ba Ba1 1 0.28852800 0.28852800 0.28852800 1
Ba Ba2 1 0.13114400 0.13114400 0.13114400 1
La La3 1 0.85379600 0.85379600 0.85379600 1
Nb Nb4 1 0.57475000 0.57475000 0.57475000 1
Nb Nb5 1 0.42392400 0.42392400 0.42392400 1
Nb Nb6 1 0.99870500 0.99870500 0.99870500 1
O O7 1 0.20887700 0.71245800 0.20887700 1
O O8 1 0.20887700 0.20887700 0.71245800 1
O O9 1 0.71245800 0.20887700 0.20887700 1
O O10 1 0.79558200 0.28894800 0.79558200 1
O O11 1 0.79558200 0.79558200 0.28894800 1
O O12 1 0.28894800 0.79558200 0.79558200 1
O O13 1 0.37800400 0.87643000 0.37800400 1
O O14 1 0.37800400 0.37800400 0.87643000 1
O O15 1 0.87643000 0.37800400 0.37800400 1
O O16 1 0.62541100 0.12529900 0.62541100 1
O O17 1 0.62541100 0.62541100 0.12529900 1
O O18 1 0.12529900 0.62541100 0.62541100 1
| null |
Description: formula is Ba3LaNb3O12 e_above_hull is 0.0609715146052689 and spacegroup is 160. Generate the CIF file for this compound.
|
# generated using pymatgen
data_CrHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04076400
_cell_length_b 4.36961500
_cell_length_c 4.94854300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrHO2
_chemical_formula_sum 'Cr2 H2 O4'
_cell_volume 65.75113242
_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 0.50000100 0.26340400 0.48453200 1
Cr Cr1 1 0.00000000 0.73659700 0.98453300 1
H H2 1 0.50000100 0.20911500 0.96821800 1
H H3 1 0.00000000 0.79088500 0.46821700 1
O O4 1 0.00000000 0.51440600 0.62856500 1
O O5 1 0.50000100 0.48559400 0.12856300 1
O O6 1 0.50000100 0.01254300 0.84158500 1
O O7 1 0.00000000 0.98745700 0.34158600 1
| null |
Description: formula is CrHO2 e_above_hull is 0.0131305143750006 and spacegroup is 31. Generate the CIF file for this compound.
|
# generated using pymatgen
data_YbSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97263510
_cell_length_b 4.97263510
_cell_length_c 4.97263510
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSnAu2
_chemical_formula_sum 'Yb1 Sn1 Au2'
_cell_volume 86.94503284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| null |
Description: formula is YbSnAu2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_BaLa(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62499060
_cell_length_b 5.62499060
_cell_length_c 5.62499060
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLa(FeO3)2
_chemical_formula_sum 'Ba1 La1 Fe2 O6'
_cell_volume 125.84918463
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1
Fe Fe3 1 0.25000000 0.25000000 0.25000000 1
O O4 1 0.00000000 0.00000000 0.50000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.00000000 0.50000000 0.00000000 1
O O7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.50000000 0.00000000 0.00000000 1
O O9 1 0.00000000 0.50000000 0.50000000 1
| null |
Description: formula is BaLa(FeO3)2 e_above_hull is 0.0422312706666661 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Sr2DyTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85838758
_cell_length_b 5.93250600
_cell_length_c 8.33047382
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.28521362
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2DyTaO6
_chemical_formula_sum 'Sr4 Dy2 Ta2 O12'
_cell_volume 289.52135983
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00781400 0.46439500 0.25102500 1
Sr Sr1 1 0.99218600 0.53560500 0.74897500 1
Sr Sr2 1 0.49218600 0.96439500 0.24897500 1
Sr Sr3 1 0.50781400 0.03560500 0.75102500 1
Dy Dy4 1 0.00000000 0.00000000 0.50000000 1
Dy Dy5 1 0.50000000 0.50000000 0.00000000 1
Ta Ta6 1 0.00000000 0.00000000 0.00000000 1
Ta Ta7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.91937300 0.02440300 0.23460100 1
O O9 1 0.08062700 0.97559700 0.76539900 1
O O10 1 0.58062700 0.52440300 0.26539900 1
O O11 1 0.41937300 0.47559700 0.73460100 1
O O12 1 0.19451300 0.72508800 0.04583500 1
O O13 1 0.80548700 0.27491200 0.95416500 1
O O14 1 0.30548700 0.22508800 0.45416500 1
O O15 1 0.69451300 0.77491200 0.54583500 1
O O16 1 0.27427700 0.19711500 0.04091400 1
O O17 1 0.72572300 0.80288500 0.95908600 1
O O18 1 0.22572300 0.69711500 0.45908600 1
O O19 1 0.77427700 0.30288500 0.54091400 1
| null |
Description: formula is Sr2DyTaO6 e_above_hull is 0.0 and spacegroup is 14. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Nb6GaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26731900
_cell_length_b 5.26731900
_cell_length_c 5.26731900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6GaSn
_chemical_formula_sum 'Nb6 Ga1 Sn1'
_cell_volume 146.13991918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.50000000 0.74989600 1
Nb Nb1 1 0.50000000 0.25010400 0.00000000 1
Nb Nb2 1 0.74989600 0.00000000 0.50000000 1
Nb Nb3 1 0.00000000 0.50000000 0.25010400 1
Nb Nb4 1 0.50000000 0.74989600 0.00000000 1
Nb Nb5 1 0.25010400 0.00000000 0.50000000 1
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1
Sn Sn7 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is Nb6GaSn e_above_hull is 0.0480318309375 and spacegroup is 200. Generate the CIF file for this compound.
|
# generated using pymatgen
data_CNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65954678
_cell_length_b 7.65954678
_cell_length_c 8.27558368
_cell_angle_alpha 65.75907212
_cell_angle_beta 65.75907212
_cell_angle_gamma 60.06696258
_symmetry_Int_Tables_number 1
_chemical_formula_structural CNCl
_chemical_formula_sum 'C6 N6 Cl6'
_cell_volume 370.42739337
_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
C C0 1 0.15672300 0.84327700 0.75000000 1
C C1 1 0.49567000 0.67792100 0.74089600 1
C C2 1 0.50433000 0.32207900 0.25910400 1
C C3 1 0.32207900 0.50433000 0.75910400 1
C C4 1 0.84327700 0.15672300 0.25000000 1
C C5 1 0.67792100 0.49567000 0.24089600 1
N N6 1 0.49533100 0.50466900 0.25000000 1
N N7 1 0.50466900 0.49533100 0.75000000 1
N N8 1 0.85770100 0.32767100 0.24070800 1
N N9 1 0.14229900 0.67232900 0.75929200 1
N N10 1 0.32767100 0.85770100 0.74070800 1
N N11 1 0.67232900 0.14229900 0.25929200 1
Cl Cl12 1 0.93347000 0.06653000 0.75000000 1
Cl Cl13 1 0.06653000 0.93347000 0.25000000 1
Cl Cl14 1 0.68072200 0.72271500 0.22953200 1
Cl Cl15 1 0.27728500 0.31927800 0.27046800 1
Cl Cl16 1 0.31927800 0.27728500 0.77046800 1
Cl Cl17 1 0.72271500 0.68072200 0.72953200 1
| null |
Description: formula is CNCl e_above_hull is 0.0 and spacegroup is 15. Generate the CIF file for this compound.
|
# generated using pymatgen
data_H3ClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19998313
_cell_length_b 4.19998313
_cell_length_c 4.19998367
_cell_angle_alpha 70.49398898
_cell_angle_beta 70.49398898
_cell_angle_gamma 70.49398433
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3ClO
_chemical_formula_sum 'H3 Cl1 O1'
_cell_volume 63.73116376
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.29628300 0.64543600 0.29628300 1
H H1 1 0.29628300 0.29628300 0.64543600 1
H H2 1 0.64543600 0.29628300 0.29628300 1
Cl Cl3 1 0.01844800 0.01844800 0.01844800 1
O O4 1 0.44755100 0.44755100 0.44755100 1
| null |
Description: formula is H3ClO e_above_hull is 0.0 and spacegroup is 160. Generate the CIF file for this compound.
|
# generated using pymatgen
data_K2Mg2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30246600
_cell_length_b 5.95110900
_cell_length_c 6.38588581
_cell_angle_alpha 65.93569097
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Mg2O3
_chemical_formula_sum 'K4 Mg4 O6'
_cell_volume 218.69677110
_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 0.36758300 0.17822600 0.07358700 1
K K1 1 0.86758300 0.82177400 0.42641300 1
K K2 1 0.13241700 0.17822600 0.57358700 1
K K3 1 0.63241700 0.82177400 0.92641300 1
Mg Mg4 1 0.60770900 0.33718100 0.42404200 1
Mg Mg5 1 0.89229100 0.33718100 0.92404200 1
Mg Mg6 1 0.10770900 0.66281900 0.07595800 1
Mg Mg7 1 0.39229100 0.66281900 0.57595800 1
O O8 1 0.50000000 0.00000000 0.50000000 1
O O9 1 0.00000000 0.00000000 0.00000000 1
O O10 1 0.85834400 0.41711300 0.20596000 1
O O11 1 0.35834400 0.58288700 0.29404000 1
O O12 1 0.64165600 0.41711300 0.70596000 1
O O13 1 0.14165600 0.58288700 0.79404000 1
| null |
Description: formula is K2Mg2O3 e_above_hull is 0.0076697889285721 and spacegroup is 14. Generate the CIF file for this compound.
|
# generated using pymatgen
data_EuSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55806152
_cell_length_b 8.55806152
_cell_length_c 4.03478400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.80679597
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSi2Ni
_chemical_formula_sum 'Eu2 Si4 Ni2'
_cell_volume 139.61223640
_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
Eu Eu0 1 0.60701900 0.39298100 0.25000000 1
Eu Eu1 1 0.39298100 0.60701900 0.75000000 1
Si Si2 1 0.95858400 0.04141600 0.25000000 1
Si Si3 1 0.04141600 0.95858400 0.75000000 1
Si Si4 1 0.25051200 0.74948800 0.25000000 1
Si Si5 1 0.74948800 0.25051200 0.75000000 1
Ni Ni6 1 0.81943900 0.18056100 0.25000000 1
Ni Ni7 1 0.18056100 0.81943900 0.75000000 1
| null |
Description: formula is EuSi2Ni e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ga(MoS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95221165
_cell_length_b 6.95221165
_cell_length_c 6.95221165
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga(MoS2)4
_chemical_formula_sum 'Ga1 Mo4 S8'
_cell_volume 237.60411455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.50000000 1
Mo Mo1 1 0.10352600 0.10352600 0.68942100 1
Mo Mo2 1 0.10352600 0.10352600 0.10352600 1
Mo Mo3 1 0.10352600 0.68942100 0.10352600 1
Mo Mo4 1 0.68942100 0.10352600 0.10352600 1
S S5 1 0.90642400 0.36452500 0.36452500 1
S S6 1 0.36452500 0.36452500 0.90642400 1
S S7 1 0.36452500 0.36452500 0.36452500 1
S S8 1 0.36452500 0.90642400 0.36452500 1
S S9 1 0.40064700 0.86645100 0.86645100 1
S S10 1 0.86645100 0.40064700 0.86645100 1
S S11 1 0.86645100 0.86645100 0.86645100 1
S S12 1 0.86645100 0.86645100 0.40064700 1
| null |
Description: formula is Ga(MoS2)4 e_above_hull is 0.0458402438014324 and spacegroup is 216. Generate the CIF file for this compound.
|
# generated using pymatgen
data_CrBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56758233
_cell_length_b 9.76359338
_cell_length_c 5.56756803
_cell_angle_alpha 73.72882512
_cell_angle_beta 60.18539801
_cell_angle_gamma 73.72870368
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrBiO3
_chemical_formula_sum 'Cr4 Bi4 O12'
_cell_volume 248.44169503
_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 0.49999300 0.00000600 0.00000400 1
Cr Cr1 1 0.00000100 0.49999800 0.49999800 1
Cr Cr2 1 0.23815400 0.75000000 0.76184400 1
Cr Cr3 1 0.76184200 0.25000100 0.23816100 1
Bi Bi4 1 0.34483500 0.36920700 0.92364300 1
Bi Bi5 1 0.07635500 0.13079200 0.65517300 1
Bi Bi6 1 0.65516800 0.63079300 0.07634700 1
Bi Bi7 1 0.92365000 0.86920700 0.34483000 1
O O8 1 0.87409000 0.34126300 0.83052000 1
O O9 1 0.16947900 0.15873700 0.12591100 1
O O10 1 0.12591600 0.65873200 0.16948200 1
O O11 1 0.83051100 0.84126800 0.87409000 1
O O12 1 0.68105700 0.13490000 0.62761500 1
O O13 1 0.37238600 0.36509900 0.31894500 1
O O14 1 0.31894300 0.86509700 0.37238900 1
O O15 1 0.62760900 0.63490200 0.68105500 1
O O16 1 0.88548500 0.41600200 0.28246000 1
O O17 1 0.71754100 0.08399800 0.11451900 1
O O18 1 0.28246200 0.91600100 0.88547800 1
O O19 1 0.11452300 0.58399700 0.71753500 1
| null |
Description: formula is CrBiO3 e_above_hull is 0.0226827879999991 and spacegroup is 15. Generate the CIF file for this compound.
|
# generated using pymatgen
data_AlZnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28209725
_cell_length_b 4.28209725
_cell_length_c 4.28209725
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlZnIr2
_chemical_formula_sum 'Al1 Zn1 Ir2'
_cell_volume 55.52065482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
| null |
Description: formula is AlZnIr2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Be4AlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24072443
_cell_length_b 4.24072443
_cell_length_c 4.24072443
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be4AlFe
_chemical_formula_sum 'Be4 Al1 Fe1'
_cell_volume 53.92686304
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62669300 0.62669300 0.11992100 1
Be Be1 1 0.62669300 0.11992100 0.62669300 1
Be Be2 1 0.11992100 0.62669300 0.62669300 1
Be Be3 1 0.62669300 0.62669300 0.62669300 1
Al Al4 1 0.25000000 0.25000000 0.25000000 1
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is Be4AlFe e_above_hull is 0.0 and spacegroup is 216. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Sn4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.18490282
_cell_length_b 12.18490282
_cell_length_c 12.18490219
_cell_angle_alpha 18.98199666
_cell_angle_beta 18.98199666
_cell_angle_gamma 18.98199750
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn4P3
_chemical_formula_sum 'Sn4 P3'
_cell_volume 167.27883096
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.70990800 0.70990800 0.70990800 1
Sn Sn1 1 0.29009200 0.29009200 0.29009200 1
Sn Sn2 1 0.86692500 0.86692500 0.86692500 1
Sn Sn3 1 0.13307500 0.13307500 0.13307500 1
P P4 1 0.00000000 0.00000000 0.00000000 1
P P5 1 0.57097200 0.57097200 0.57097200 1
P P6 1 0.42902800 0.42902800 0.42902800 1
| null |
Description: formula is Sn4P3 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound.
|
# generated using pymatgen
data_TmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21502569
_cell_length_b 5.21502569
_cell_length_c 5.21502569
_cell_angle_alpha 138.32648840
_cell_angle_beta 138.32648840
_cell_angle_gamma 60.40333271
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAu2
_chemical_formula_sum 'Tm1 Au2'
_cell_volume 62.03798275
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.66412200 0.66412200 0.00000000 1
Au Au2 1 0.33587800 0.33587800 0.00000000 1
| null |
Description: formula is TmAu2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound.
|
# generated using pymatgen
data_CeAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78616200
_cell_length_b 3.78616200
_cell_length_c 3.78616200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlO3
_chemical_formula_sum 'Ce1 Al1 O3'
_cell_volume 54.27471818
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.00000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.00000000 1
O O4 1 0.00000000 0.00000000 0.50000000 1
| null |
Description: formula is CeAlO3 e_above_hull is 0.0187374769999966 and spacegroup is 221. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ba3SrTl2Cu2HgO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.66580014
_cell_length_b 21.66580014
_cell_length_c 21.66580014
_cell_angle_alpha 169.67066164
_cell_angle_beta 169.67066164
_cell_angle_gamma 14.62781042
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SrTl2Cu2HgO10
_chemical_formula_sum 'Ba3 Sr1 Tl2 Cu2 Hg1 O10'
_cell_volume 326.96352384
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65843300 0.65843300 0.00000000 1
Ba Ba1 1 0.43032200 0.43032200 0.00000000 1
Ba Ba2 1 0.56861900 0.56861900 0.00000000 1
Sr Sr3 1 0.34446600 0.34446600 0.00000000 1
Tl Tl4 1 0.77768100 0.77768100 0.00000000 1
Tl Tl5 1 0.22417900 0.22417900 0.00000000 1
Cu Cu6 1 0.88385200 0.88385200 0.00000000 1
Cu Cu7 1 0.11405000 0.11405000 0.00000000 1
Hg Hg8 1 0.99980900 0.99980900 0.00000000 1
O O9 1 0.27268000 0.27268000 0.00000000 1
O O10 1 0.72875400 0.72875400 0.00000000 1
O O11 1 0.95292400 0.95292400 0.00000000 1
O O12 1 0.04657600 0.04657600 0.00000000 1
O O13 1 0.38488700 0.88488700 0.50000000 1
O O14 1 0.88488700 0.38488700 0.50000000 1
O O15 1 0.61290300 0.11290300 0.50000000 1
O O16 1 0.11290300 0.61290300 0.50000000 1
O O17 1 0.82534700 0.82534700 0.00000000 1
O O18 1 0.17672900 0.17672900 0.00000000 1
| null |
Description: formula is Ba3SrTl2Cu2HgO10 e_above_hull is 0.0200368122631564 and spacegroup is 107. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Rb2DyCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36183153
_cell_length_b 7.36183153
_cell_length_c 7.36183153
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2DyCuCl6
_chemical_formula_sum 'Rb2 Dy1 Cu1 Cl6'
_cell_volume 282.12568537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.74649900 0.25350100 0.25350100 1
Cl Cl5 1 0.25350100 0.25350100 0.74649900 1
Cl Cl6 1 0.25350100 0.74649900 0.74649900 1
Cl Cl7 1 0.25350100 0.74649900 0.25350100 1
Cl Cl8 1 0.74649900 0.25350100 0.74649900 1
Cl Cl9 1 0.74649900 0.74649900 0.25350100 1
| null |
Description: formula is Rb2DyCuCl6 e_above_hull is 0.0423848233699999 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09400618
_cell_length_b 3.09400618
_cell_length_c 10.12781600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000379
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC
_chemical_formula_sum 'Si4 C4'
_cell_volume 83.96315911
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.66666700 0.33333300 0.93784900 1
Si Si1 1 0.33333300 0.66666700 0.43784900 1
Si Si2 1 0.00000000 0.00000000 0.68789700 1
Si Si3 1 0.00000000 0.00000000 0.18789700 1
C C4 1 0.66666700 0.33333300 0.74982000 1
C C5 1 0.33333300 0.66666700 0.24982000 1
C C6 1 0.00000000 0.00000000 0.50043400 1
C C7 1 0.00000000 0.00000000 0.00043400 1
| null |
Description: formula is SiC e_above_hull is 0.0002196980000004 and spacegroup is 186. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Y2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28216827
_cell_length_b 5.28216827
_cell_length_c 5.28216827
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2TlAg
_chemical_formula_sum 'Y2 Tl1 Ag1'
_cell_volume 104.21295180
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
| null |
Description: formula is Y2TlAg e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Mg2Ni3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77033137
_cell_length_b 5.77033137
_cell_length_c 4.78613400
_cell_angle_alpha 73.04296177
_cell_angle_beta 73.04296177
_cell_angle_gamma 58.81740814
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ni3O8
_chemical_formula_sum 'Mg2 Ni3 O8'
_cell_volume 128.47011161
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71980200 0.71980200 0.35062800 1
Mg Mg1 1 0.28019800 0.28019800 0.64937200 1
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1
Ni Ni3 1 0.74516700 0.25483300 0.00000000 1
Ni Ni4 1 0.25483300 0.74516700 0.00000000 1
O O5 1 0.39025200 0.39025200 0.94558100 1
O O6 1 0.60974800 0.60974800 0.05441900 1
O O7 1 0.89689700 0.89689700 0.90944300 1
O O8 1 0.10310300 0.10310300 0.09055700 1
O O9 1 0.33774100 0.88785100 0.60278400 1
O O10 1 0.88785100 0.33774100 0.60278400 1
O O11 1 0.11214900 0.66225900 0.39721600 1
O O12 1 0.66225900 0.11214900 0.39721600 1
| null |
Description: formula is Mg2Ni3O8 e_above_hull is 0.0657330994444391 and spacegroup is 12. Generate the CIF file for this compound.
|
# generated using pymatgen
data_CsK2AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52166140
_cell_length_b 6.52166140
_cell_length_c 6.52166140
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsK2AlF6
_chemical_formula_sum 'Cs1 K2 Al1 F6'
_cell_volume 196.13709670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
K K2 1 0.25000000 0.25000000 0.25000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.80079700 0.19920300 0.19920300 1
F F5 1 0.19920300 0.19920300 0.80079700 1
F F6 1 0.19920300 0.80079700 0.80079700 1
F F7 1 0.19920300 0.80079700 0.19920300 1
F F8 1 0.80079700 0.19920300 0.80079700 1
F F9 1 0.80079700 0.80079700 0.19920300 1
| null |
Description: formula is CsK2AlF6 e_above_hull is 0.0665046389611081 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_BaI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27887434
_cell_length_b 9.27887434
_cell_length_c 5.25572300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000245
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaI2
_chemical_formula_sum 'Ba3 I6'
_cell_volume 391.88052016
_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 0.00000000 0.00000000 0.50000000 1
Ba Ba1 1 0.66666700 0.33333300 0.00000000 1
Ba Ba2 1 0.33333300 0.66666700 0.00000000 1
I I3 1 0.59194500 0.00000000 0.50000000 1
I I4 1 0.00000000 0.25656900 0.00000000 1
I I5 1 0.25656900 0.00000000 0.00000000 1
I I6 1 0.00000000 0.59194500 0.50000000 1
I I7 1 0.40805500 0.40805500 0.50000000 1
I I8 1 0.74343100 0.74343100 0.00000000 1
| null |
Description: formula is BaI2 e_above_hull is 0.0057056336111105 and spacegroup is 189. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Nd2In8Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73513300
_cell_length_b 4.73513300
_cell_length_c 12.42297000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2In8Pd
_chemical_formula_sum 'Nd2 In8 Pd1'
_cell_volume 278.54142964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30937400 1
Nd Nd1 1 0.50000000 0.50000000 0.69062600 1
In In2 1 0.00000000 0.50000000 0.12313200 1
In In3 1 0.50000000 0.00000000 0.12313200 1
In In4 1 0.00000000 0.00000000 0.30829400 1
In In5 1 0.00000000 0.50000000 0.50000000 1
In In6 1 0.50000000 0.00000000 0.50000000 1
In In7 1 0.00000000 0.00000000 0.69170600 1
In In8 1 0.00000000 0.50000000 0.87686800 1
In In9 1 0.50000000 0.00000000 0.87686800 1
Pd Pd10 1 0.50000000 0.50000000 0.00000000 1
| null |
Description: formula is Nd2In8Pd e_above_hull is 0.0072540059173538 and spacegroup is 123. Generate the CIF file for this compound.
|
# generated using pymatgen
data_URe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52535183
_cell_length_b 5.52535183
_cell_length_c 8.26491900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999796
_symmetry_Int_Tables_number 1
_chemical_formula_structural URe2
_chemical_formula_sum 'U4 Re8'
_cell_volume 218.51895581
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.33333300 0.66666700 0.41073700 1
U U1 1 0.66666700 0.33333300 0.58926300 1
U U2 1 0.66666700 0.33333300 0.91073700 1
U U3 1 0.33333300 0.66666700 0.08926300 1
Re Re4 1 0.00000000 0.00000000 0.50000000 1
Re Re5 1 0.00000000 0.00000000 0.00000000 1
Re Re6 1 0.82863100 0.17136900 0.25000000 1
Re Re7 1 0.82863100 0.65726200 0.25000000 1
Re Re8 1 0.34273800 0.17136900 0.25000000 1
Re Re9 1 0.17136900 0.82863100 0.75000000 1
Re Re10 1 0.17136900 0.34273800 0.75000000 1
Re Re11 1 0.65726200 0.82863100 0.75000000 1
| null |
Description: formula is URe2 e_above_hull is 0.0163010999999997 and spacegroup is 194. Generate the CIF file for this compound.
|
# generated using pymatgen
data_GdInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75763253
_cell_length_b 7.75763253
_cell_length_c 3.90792300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000454
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdInPd
_chemical_formula_sum 'Gd3 In3 Pd3'
_cell_volume 203.67373027
_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
Gd Gd0 1 0.00000000 0.59091700 0.50000000 1
Gd Gd1 1 0.40908300 0.40908300 0.50000000 1
Gd Gd2 1 0.59091700 0.00000000 0.50000000 1
In In3 1 0.74264200 0.74264200 0.00000000 1
In In4 1 0.00000000 0.25735800 0.00000000 1
In In5 1 0.25735800 0.00000000 0.00000000 1
Pd Pd6 1 0.33333300 0.66666700 0.00000000 1
Pd Pd7 1 0.00000000 0.00000000 0.50000000 1
Pd Pd8 1 0.66666700 0.33333300 0.00000000 1
| null |
Description: formula is GdInPd e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound.
|
# generated using pymatgen
data_TaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49406945
_cell_length_b 5.49406945
_cell_length_c 8.39023513
_cell_angle_alpha 61.53620723
_cell_angle_beta 61.53620723
_cell_angle_gamma 39.27138298
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSb2
_chemical_formula_sum 'Ta2 Sb4'
_cell_volume 138.27044848
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.15072700 0.15072700 0.31139700 1
Ta Ta1 1 0.84927300 0.84927300 0.68860300 1
Sb Sb2 1 0.85158900 0.85158900 0.03477900 1
Sb Sb3 1 0.14841100 0.14841100 0.96522100 1
Sb Sb4 1 0.59476100 0.59476100 0.61246800 1
Sb Sb5 1 0.40523900 0.40523900 0.38753200 1
| null |
Description: formula is TaSb2 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound.
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05346641
_cell_length_b 4.05346641
_cell_length_c 6.67955800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000665
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 95.04548350
_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 0.33333300 0.66666700 0.99998900 1
Ga Ga1 1 0.66666700 0.33333300 0.49998900 1
As As2 1 0.33333300 0.66666700 0.37401100 1
As As3 1 0.66666700 0.33333300 0.87401100 1
| null |
Description: formula is GaAs e_above_hull is 0.0148001225000005 and spacegroup is 186. Generate the CIF file for this compound.
|
# generated using pymatgen
data_MnGa2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57321800
_cell_length_b 3.57321800
_cell_length_c 10.69683300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGa2Ni9
_chemical_formula_sum 'Mn1 Ga2 Ni9'
_cell_volume 136.57595367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.00000000 0.00000000 0.33339400 1
Ga Ga2 1 0.00000000 0.00000000 0.66660600 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
Ni Ni4 1 0.50000000 0.50000000 0.33073100 1
Ni Ni5 1 0.50000000 0.50000000 0.66926900 1
Ni Ni6 1 0.50000000 0.00000000 0.16168200 1
Ni Ni7 1 0.50000000 0.00000000 0.50000000 1
Ni Ni8 1 0.50000000 0.00000000 0.83831800 1
Ni Ni9 1 0.00000000 0.50000000 0.16168200 1
Ni Ni10 1 0.00000000 0.50000000 0.50000000 1
Ni Ni11 1 0.00000000 0.50000000 0.83831800 1
| null |
Description: formula is MnGa2Ni9 e_above_hull is 0.0018973900000016 and spacegroup is 123. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Eu(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67926900
_cell_length_b 6.47712900
_cell_length_c 6.51417393
_cell_angle_alpha 62.34931085
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(HO)3
_chemical_formula_sum 'Eu2 H6 O6'
_cell_volume 137.51049884
_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
Eu Eu0 1 0.75000000 0.34544600 0.32264100 1
Eu Eu1 1 0.25000000 0.65455400 0.67735900 1
H H2 1 0.75000000 0.86354000 0.31997400 1
H H3 1 0.75000000 0.27766100 0.85472400 1
H H4 1 0.75000000 0.86012100 0.86015100 1
H H5 1 0.25000000 0.13646000 0.68002600 1
H H6 1 0.25000000 0.72233900 0.14527600 1
H H7 1 0.25000000 0.13987900 0.13984900 1
O O8 1 0.75000000 0.69346700 0.40582800 1
O O9 1 0.75000000 0.39197500 0.91259000 1
O O10 1 0.75000000 0.90564600 0.69499000 1
O O11 1 0.25000000 0.30653300 0.59417200 1
O O12 1 0.25000000 0.60802500 0.08741000 1
O O13 1 0.25000000 0.09435400 0.30501000 1
| null |
Description: formula is Eu(HO)3 e_above_hull is 0.0510410040178559 and spacegroup is 11. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Sm9Ga4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82328477
_cell_length_b 8.82328477
_cell_length_c 8.82328477
_cell_angle_alpha 94.84349155
_cell_angle_beta 94.84349155
_cell_angle_gamma 146.21515105
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm9Ga4
_chemical_formula_sum 'Sm9 Ga4'
_cell_volume 365.48512018
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Sm Sm1 1 0.12405700 0.59520900 0.71926600 1
Sm Sm2 1 0.59520900 0.87594300 0.47115100 1
Sm Sm3 1 0.40479100 0.12405700 0.52884900 1
Sm Sm4 1 0.87594300 0.40479100 0.28073400 1
Sm Sm5 1 0.18450900 0.88981500 0.07432500 1
Sm Sm6 1 0.88981500 0.81549100 0.70530600 1
Sm Sm7 1 0.11018500 0.18450900 0.29469400 1
Sm Sm8 1 0.81549100 0.11018500 0.92567500 1
Ga Ga9 1 0.38716300 0.73184200 0.11900500 1
Ga Ga10 1 0.73184200 0.61283700 0.34468000 1
Ga Ga11 1 0.26815800 0.38716300 0.65532000 1
Ga Ga12 1 0.61283700 0.26815800 0.88099500 1
| null |
Description: formula is Sm9Ga4 e_above_hull is 0.006268116153846 and spacegroup is 87. Generate the CIF file for this compound.
|
# generated using pymatgen
data_CePmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16646155
_cell_length_b 5.16646155
_cell_length_c 5.16646155
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePmZn2
_chemical_formula_sum 'Ce1 Pm1 Zn2'
_cell_volume 97.51346937
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Pm Pm1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
| null |
Description: formula is CePmZn2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ho(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50808972
_cell_length_b 5.50808972
_cell_length_c 5.50808972
_cell_angle_alpha 137.93119624
_cell_angle_beta 137.93119624
_cell_angle_gamma 61.00839104
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(FeSi)2
_chemical_formula_sum 'Ho1 Fe2 Si2'
_cell_volume 74.19598137
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.25000000 0.75000000 0.50000000 1
Fe Fe2 1 0.75000000 0.25000000 0.50000000 1
Si Si3 1 0.63383300 0.63383300 0.00000000 1
Si Si4 1 0.36616800 0.36616800 0.00000000 1
| null |
Description: formula is Ho(FeSi)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound.
|
# generated using pymatgen
data_EuAl3Ag2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59428172
_cell_length_b 5.59428172
_cell_length_c 4.41727100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999664
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAl3Ag2
_chemical_formula_sum 'Eu1 Al3 Ag2'
_cell_volume 119.72183257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Al Al2 1 0.50000000 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.50000000 0.50000000 1
Ag Ag4 1 0.66666700 0.33333300 0.00000000 1
Ag Ag5 1 0.33333300 0.66666700 0.00000000 1
| null |
Description: formula is EuAl3Ag2 e_above_hull is 0.0 and spacegroup is 191. Generate the CIF file for this compound.
|
# generated using pymatgen
data_BeSiOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08173430
_cell_length_b 4.08173430
_cell_length_c 4.08173430
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeSiOs2
_chemical_formula_sum 'Be1 Si1 Os2'
_cell_volume 48.08605999
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 0.75000000 0.75000000 0.75000000 1
Os Os3 1 0.25000000 0.25000000 0.25000000 1
| null |
Description: formula is BeSiOs2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29129381
_cell_length_b 3.29129381
_cell_length_c 37.07434600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999625
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(Se3S)2
_chemical_formula_sum 'Mo3 W1 Se6 S2'
_cell_volume 347.80630751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09391200 1
Mo Mo1 1 0.33333300 0.66666700 0.28177900 1
Mo Mo2 1 0.33333300 0.66666700 0.65754800 1
W W3 1 0.00000000 0.00000000 0.46966300 1
Se Se4 1 0.00000000 0.00000000 0.32725400 1
Se Se5 1 0.00000000 0.00000000 0.70300900 1
Se Se6 1 0.33333300 0.66666700 0.42396800 1
Se Se7 1 0.33333300 0.66666700 0.51536200 1
Se Se8 1 0.00000000 0.00000000 0.23634200 1
Se Se9 1 0.00000000 0.00000000 0.61207600 1
S S10 1 0.33333300 0.66666700 0.05252200 1
S S11 1 0.33333300 0.66666700 0.13531300 1
| null |
Description: formula is Mo3W(Se3S)2 e_above_hull is 0.0733248958333341 and spacegroup is 156. Generate the CIF file for this compound.
|
# generated using pymatgen
data_La2Mn3CuGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14593600
_cell_length_b 4.14593600
_cell_length_c 10.80830500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Mn3CuGe4
_chemical_formula_sum 'La2 Mn3 Cu1 Ge4'
_cell_volume 185.78163428
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.75071800 1
La La1 1 0.00000000 0.50000000 0.24928200 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1
Ge Ge6 1 0.00000000 0.50000000 0.87189500 1
Ge Ge7 1 0.50000000 0.00000000 0.37644200 1
Ge Ge8 1 0.50000000 0.00000000 0.12810500 1
Ge Ge9 1 0.00000000 0.50000000 0.62355800 1
| null |
Description: formula is La2Mn3CuGe4 e_above_hull is 0.0138274890000014 and spacegroup is 115. Generate the CIF file for this compound.
|
# generated using pymatgen
data_MgPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38631220
_cell_length_b 5.38631220
_cell_length_c 5.38631216
_cell_angle_alpha 53.51864426
_cell_angle_beta 53.51864426
_cell_angle_gamma 53.51863791
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPd5
_chemical_formula_sum 'Mg1 Pd5'
_cell_volume 93.74214530
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.83283500 0.50000000 0.16716500 1
Pd Pd2 1 0.16716500 0.83283500 0.50000000 1
Pd Pd3 1 0.33255700 0.33255700 0.33255700 1
Pd Pd4 1 0.66744300 0.66744300 0.66744300 1
Pd Pd5 1 0.50000000 0.16716500 0.83283500 1
| null |
Description: formula is MgPd5 e_above_hull is 0.0012197583333328 and spacegroup is 155. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Li2CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17030800
_cell_length_b 5.39032925
_cell_length_c 7.76942807
_cell_angle_alpha 83.20305840
_cell_angle_beta 109.09257897
_cell_angle_gamma 114.81599785
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrO4
_chemical_formula_sum 'Li4 Cr2 O8'
_cell_volume 185.68041161
_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 0.75534800 0.28346300 0.18131000 1
Li Li1 1 0.96441100 0.74131100 0.44342300 1
Li Li2 1 0.03558900 0.25868900 0.55657700 1
Li Li3 1 0.24465200 0.71653700 0.81869000 1
Cr Cr4 1 0.40731200 0.70613200 0.24688900 1
Cr Cr5 1 0.59268800 0.29386800 0.75311100 1
O O6 1 0.23933400 0.81139400 0.05392000 1
O O7 1 0.55061800 0.50398500 0.21118600 1
O O8 1 0.70269700 0.97631300 0.36813700 1
O O9 1 0.15466600 0.53852200 0.36002700 1
O O10 1 0.84533400 0.46147800 0.63997300 1
O O11 1 0.29730300 0.02368700 0.63186300 1
O O12 1 0.44938200 0.49601500 0.78881400 1
O O13 1 0.76066600 0.18860600 0.94608000 1
| null |
Description: formula is Li2CrO4 e_above_hull is 0.0495852002380958 and spacegroup is 2. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Mg2ZnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48990543
_cell_length_b 4.48990543
_cell_length_c 7.24735600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999162
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZnSb2
_chemical_formula_sum 'Mg2 Zn1 Sb2'
_cell_volume 126.52741953
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37330400 1
Mg Mg1 1 0.33333300 0.66666700 0.00677600 1
Zn Zn2 1 0.66666700 0.33333300 0.62680700 1
Sb Sb3 1 0.66666700 0.33333300 0.22513800 1
Sb Sb4 1 0.00000000 0.00000000 0.76797500 1
| null |
Description: formula is Mg2ZnSb2 e_above_hull is 0.0086826488333331 and spacegroup is 156. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Er2ZnTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89254536
_cell_length_b 4.89254536
_cell_length_c 4.89254536
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2ZnTc
_chemical_formula_sum 'Er2 Zn1 Tc1'
_cell_volume 82.81129651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Tc Tc3 1 0.50000000 0.50000000 0.50000000 1
| null |
Description: formula is Er2ZnTc e_above_hull is 0.0758758703125002 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_BaHBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44627500
_cell_length_b 7.71557800
_cell_length_c 10.53073200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHBrO
_chemical_formula_sum 'Ba4 H4 Br4 O4'
_cell_volume 361.26288564
_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
Ba Ba0 1 0.25000000 0.69720800 0.40778100 1
Ba Ba1 1 0.25000000 0.19720800 0.09221900 1
Ba Ba2 1 0.75000000 0.30279200 0.59221900 1
Ba Ba3 1 0.75000000 0.80279200 0.90778100 1
H H4 1 0.25000000 0.76646400 0.09997000 1
H H5 1 0.25000000 0.26646400 0.40003000 1
H H6 1 0.75000000 0.23353600 0.90003000 1
H H7 1 0.75000000 0.73353600 0.59997000 1
Br Br8 1 0.75000000 0.53120700 0.17788400 1
Br Br9 1 0.75000000 0.03120700 0.32211600 1
Br Br10 1 0.25000000 0.46879300 0.82211600 1
Br Br11 1 0.25000000 0.96879300 0.67788400 1
O O12 1 0.25000000 0.86234600 0.03890000 1
O O13 1 0.25000000 0.36234600 0.46110000 1
O O14 1 0.75000000 0.13765400 0.96110000 1
O O15 1 0.75000000 0.63765400 0.53890000 1
| null |
Description: formula is BaHBrO e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound.
|
# generated using pymatgen
data_In3SbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56254433
_cell_length_b 7.56254433
_cell_length_c 7.56254433
_cell_angle_alpha 145.59096236
_cell_angle_beta 131.16837737
_cell_angle_gamma 61.09894785
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3SbTe2
_chemical_formula_sum 'In3 Sb1 Te2'
_cell_volume 182.16326701
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.66096200 0.66096200 0.00000000 1
In In2 1 0.33903800 0.33903800 0.00000000 1
Sb Sb3 1 0.50000000 0.00000000 0.50000000 1
Te Te4 1 0.17127000 0.67127000 0.50000000 1
Te Te5 1 0.82873000 0.32873000 0.50000000 1
| null |
Description: formula is In3SbTe2 e_above_hull is 0.0345164466666685 and spacegroup is 71. Generate the CIF file for this compound.
|
# generated using pymatgen
data_SnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05011200
_cell_length_b 4.64418000
_cell_length_c 6.21304130
_cell_angle_alpha 87.46642823
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnH4
_chemical_formula_sum 'Sn2 H8'
_cell_volume 116.74964896
_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
Sn Sn0 1 0.25000000 0.23957100 0.57224800 1
Sn Sn1 1 0.75000000 0.76042900 0.42775200 1
H H2 1 0.25000000 0.37048200 0.00966600 1
H H3 1 0.25000000 0.36329200 0.13092400 1
H H4 1 0.75000000 0.13471500 0.93254700 1
H H5 1 0.75000000 0.12415800 0.05462000 1
H H6 1 0.25000000 0.87584200 0.94538000 1
H H7 1 0.25000000 0.86528500 0.06745300 1
H H8 1 0.75000000 0.63670800 0.86907600 1
H H9 1 0.75000000 0.62951800 0.99033400 1
| null |
Description: formula is SnH4 e_above_hull is 0.0562029739999991 and spacegroup is 11. Generate the CIF file for this compound.
|
# generated using pymatgen
data_PmMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18090209
_cell_length_b 5.18090209
_cell_length_c 5.18090209
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmMgCd2
_chemical_formula_sum 'Pm1 Mg1 Cd2'
_cell_volume 98.33342291
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.25000000 0.25000000 0.25000000 1
| null |
Description: formula is PmMgCd2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_CaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91297813
_cell_length_b 3.91297813
_cell_length_c 7.45456745
_cell_angle_alpha 75.40707476
_cell_angle_beta 75.40707476
_cell_angle_gamma 64.24311311
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaC2
_chemical_formula_sum 'Ca2 C4'
_cell_volume 98.14537619
_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 0.17724900 0.82275100 0.25000000 1
Ca Ca1 1 0.82275100 0.17724900 0.75000000 1
C C2 1 0.42144200 0.13822300 0.43881100 1
C C3 1 0.86177700 0.57855800 0.06118900 1
C C4 1 0.13822300 0.42144200 0.93881100 1
C C5 1 0.57855800 0.86177700 0.56118900 1
| null |
Description: formula is CaC2 e_above_hull is 0.0139143566666675 and spacegroup is 15. Generate the CIF file for this compound.
|
# generated using pymatgen
data_PmHoIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38668430
_cell_length_b 5.38668430
_cell_length_c 5.38668430
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmHoIn2
_chemical_formula_sum 'Pm1 Ho1 In2'
_cell_volume 110.52221331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
| null |
Description: formula is PmHoIn2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ho4MnGe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00095800
_cell_length_b 4.18809500
_cell_length_c 15.89398400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho4MnGe8
_chemical_formula_sum 'Ho4 Mn1 Ge8'
_cell_volume 266.32582945
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.00000000 0.10052100 1
Ho Ho1 1 0.25000000 0.50000000 0.60710500 1
Ho Ho2 1 0.75000000 0.50000000 0.39892600 1
Ho Ho3 1 0.75000000 0.00000000 0.89653000 1
Mn Mn4 1 0.25000000 0.00000000 0.31078100 1
Ge Ge5 1 0.25000000 0.00000000 0.46002000 1
Ge Ge6 1 0.25000000 0.50000000 0.94572000 1
Ge Ge7 1 0.75000000 0.50000000 0.05396000 1
Ge Ge8 1 0.75000000 0.00000000 0.56601300 1
Ge Ge9 1 0.25000000 0.50000000 0.24044900 1
Ge Ge10 1 0.25000000 0.00000000 0.74906700 1
Ge Ge11 1 0.75000000 0.00000000 0.23535100 1
Ge Ge12 1 0.75000000 0.50000000 0.75355700 1
| null |
Description: formula is Ho4MnGe8 e_above_hull is 0.0430953417094004 and spacegroup is 25. Generate the CIF file for this compound.
|
# generated using pymatgen
data_SrNdCoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63323800
_cell_length_b 5.54872000
_cell_length_c 9.65993140
_cell_angle_alpha 54.82751706
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNdCoRuO6
_chemical_formula_sum 'Sr2 Nd2 Co2 Ru2 O12'
_cell_volume 246.81473574
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.21315900 0.24442800 0.24982400 1
Sr Sr1 1 0.78684100 0.24442800 0.74982400 1
Nd Nd2 1 0.30365000 0.76201600 0.75105000 1
Nd Nd3 1 0.69635000 0.76201600 0.25105000 1
Co Co4 1 0.75540200 0.50022400 0.00001700 1
Co Co5 1 0.24459800 0.50022400 0.50001700 1
Ru Ru6 1 0.75212900 0.00015100 0.49961700 1
Ru Ru7 1 0.24787100 0.00015100 0.99961700 1
O O8 1 0.76238400 0.33625500 0.25442300 1
O O9 1 0.23761600 0.33625500 0.75442300 1
O O10 1 0.72660400 0.68880300 0.74584100 1
O O11 1 0.27339600 0.68880300 0.24584100 1
O O12 1 0.95398000 0.75085700 0.45581100 1
O O13 1 0.04602000 0.75085700 0.95581100 1
O O14 1 0.53081300 0.24152100 0.53754700 1
O O15 1 0.46918700 0.24152100 0.03754700 1
O O16 1 0.04307300 0.15228100 0.54587900 1
O O17 1 0.95692700 0.15228100 0.04587900 1
O O18 1 0.47207500 0.82346500 0.45999100 1
O O19 1 0.52792500 0.82346500 0.95999100 1
| null |
Description: formula is SrNdCoRuO6 e_above_hull is 0.0501822780833354 and spacegroup is 7. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Fe3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19209700
_cell_length_b 4.84973300
_cell_length_c 14.47527038
_cell_angle_alpha 88.96200058
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3OF5
_chemical_formula_sum 'Fe6 O2 F10'
_cell_volume 224.05225575
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.01288600 0.33062000 1
Fe Fe2 1 0.00000000 0.98711400 0.66938000 1
Fe Fe3 1 0.50000000 0.47140200 0.17753100 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
Fe Fe5 1 0.50000000 0.52859800 0.82246900 1
O O6 1 0.00000000 0.69221900 0.77197800 1
O O7 1 0.00000000 0.30778100 0.22802200 1
F F8 1 0.50000000 0.79110400 0.26153600 1
F F9 1 0.50000000 0.79919200 0.59678800 1
F F10 1 0.50000000 0.78695900 0.93408700 1
F F11 1 0.00000000 0.69393000 0.10170400 1
F F12 1 0.00000000 0.70493400 0.42956500 1
F F13 1 0.00000000 0.29506600 0.57043500 1
F F14 1 0.00000000 0.30607000 0.89829600 1
F F15 1 0.50000000 0.21304100 0.06591300 1
F F16 1 0.50000000 0.20080800 0.40321200 1
F F17 1 0.50000000 0.20889600 0.73846400 1
| null |
Description: formula is Fe3OF5 e_above_hull is 0.0478950879629556 and spacegroup is 10. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Sr2CoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67187276
_cell_length_b 9.84037627
_cell_length_c 5.67142283
_cell_angle_alpha 73.90117736
_cell_angle_beta 119.89018847
_cell_angle_gamma 106.09637542
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CoWO6
_chemical_formula_sum 'Sr4 Co2 W2 O12'
_cell_volume 259.97292162
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.87832900 0.12727900 0.12167500 1
Sr Sr1 1 0.37680200 0.62697200 0.62316800 1
Sr Sr2 1 0.12167300 0.87272200 0.87832300 1
Sr Sr3 1 0.62319700 0.37302800 0.37683300 1
Co Co4 1 0.50000000 0.00000000 0.50000100 1
Co Co5 1 0.00000000 0.49999900 0.00000000 1
W W6 1 0.74982000 0.75019900 0.25014700 1
W W7 1 0.25018000 0.24980000 0.74985300 1
O O8 1 0.83970900 0.59910800 0.16030500 1
O O9 1 0.33991900 0.09926900 0.66010200 1
O O10 1 0.16029100 0.40089400 0.83969500 1
O O11 1 0.66008000 0.90073000 0.33989900 1
O O12 1 0.62729700 0.35297800 0.85687400 1
O O13 1 0.12678300 0.85343700 0.35534300 1
O O14 1 0.37270300 0.64702200 0.14312500 1
O O15 1 0.87321600 0.14656400 0.64465700 1
O O16 1 0.35533900 0.14652300 0.12685500 1
O O17 1 0.85691700 0.64700700 0.62739100 1
O O18 1 0.64466100 0.85347800 0.87314600 1
O O19 1 0.14308300 0.35299300 0.37260800 1
| null |
Description: formula is Sr2CoWO6 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound.
|
# generated using pymatgen
data_BaGdCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77835233
_cell_length_b 7.77835233
_cell_length_c 11.51433800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.38464386
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGdCuTe3
_chemical_formula_sum 'Ba2 Gd2 Cu2 Te6'
_cell_volume 385.67533028
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25028000 0.74972000 0.25000000 1
Ba Ba1 1 0.74972000 0.25028000 0.75000000 1
Gd Gd2 1 0.00000000 0.00000000 0.50000000 1
Gd Gd3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.53346500 0.46653500 0.25000000 1
Cu Cu5 1 0.46653500 0.53346500 0.75000000 1
Te Te6 1 0.63792300 0.36207700 0.43749500 1
Te Te7 1 0.36207700 0.63792300 0.56250500 1
Te Te8 1 0.63792300 0.36207700 0.06250500 1
Te Te9 1 0.36207700 0.63792300 0.93749500 1
Te Te10 1 0.92950900 0.07049100 0.25000000 1
Te Te11 1 0.07049100 0.92950900 0.75000000 1
| null |
Description: formula is BaGdCuTe3 e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Sm3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41400100
_cell_length_b 7.28125800
_cell_length_c 9.76591600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Rh
_chemical_formula_sum 'Sm12 Rh4'
_cell_volume 456.08777088
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.33218300 0.67822300 0.06426000 1
Sm Sm1 1 0.16781700 0.17822300 0.43574000 1
Sm Sm2 1 0.66781700 0.32177700 0.56426000 1
Sm Sm3 1 0.83218300 0.82177700 0.93574000 1
Sm Sm4 1 0.66781700 0.32177700 0.93574000 1
Sm Sm5 1 0.83218300 0.82177700 0.56426000 1
Sm Sm6 1 0.33218300 0.67822300 0.43574000 1
Sm Sm7 1 0.16781700 0.17822300 0.06426000 1
Sm Sm8 1 0.86312600 0.53182500 0.25000000 1
Sm Sm9 1 0.63687400 0.03182500 0.25000000 1
Sm Sm10 1 0.13687400 0.46817500 0.75000000 1
Sm Sm11 1 0.36312600 0.96817500 0.75000000 1
Rh Rh12 1 0.06570900 0.88122800 0.25000000 1
Rh Rh13 1 0.43429100 0.38122800 0.25000000 1
Rh Rh14 1 0.93429100 0.11877200 0.75000000 1
Rh Rh15 1 0.56570900 0.61877200 0.75000000 1
| null |
Description: formula is Sm3Rh e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Cs2KTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41784319
_cell_length_b 8.41784319
_cell_length_c 8.41784319
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KTlBr6
_chemical_formula_sum 'Cs2 K1 Tl1 Br6'
_cell_volume 421.78146949
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
K K2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76599700 0.23400300 0.23400300 1
Br Br5 1 0.23400300 0.23400300 0.76599700 1
Br Br6 1 0.23400300 0.76599700 0.76599700 1
Br Br7 1 0.23400300 0.76599700 0.23400300 1
Br Br8 1 0.76599700 0.23400300 0.76599700 1
Br Br9 1 0.76599700 0.76599700 0.23400300 1
| null |
Description: formula is Cs2KTlBr6 e_above_hull is 0.0305375732499997 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_VBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94268320
_cell_length_b 9.94268320
_cell_length_c 3.36349500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999466
_symmetry_Int_Tables_number 1
_chemical_formula_structural VBr3
_chemical_formula_sum 'V2 Br6'
_cell_volume 287.95766617
_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 0.33333300 0.66666700 0.75000000 1
V V1 1 0.66666700 0.33333300 0.25000000 1
Br Br2 1 0.22097600 0.44195100 0.25000000 1
Br Br3 1 0.55804900 0.77902400 0.25000000 1
Br Br4 1 0.22097600 0.77902400 0.25000000 1
Br Br5 1 0.77902400 0.55804900 0.75000000 1
Br Br6 1 0.44195100 0.22097600 0.75000000 1
Br Br7 1 0.77902400 0.22097600 0.75000000 1
| null |
Description: formula is VBr3 e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound.
|
# generated using pymatgen
data_ZnFe4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05297683
_cell_length_b 6.05297683
_cell_length_c 6.05297701
_cell_angle_alpha 60.00817500
_cell_angle_beta 60.00817500
_cell_angle_gamma 60.00816675
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFe4CoO8
_chemical_formula_sum 'Zn1 Fe4 Co1 O8'
_cell_volume 156.84566017
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00115600 0.00115600 0.00115600 1
Fe Fe1 1 0.62286700 0.62286700 0.62286700 1
Fe Fe2 1 0.49433700 0.00161800 0.00161800 1
Fe Fe3 1 0.00161800 0.00161800 0.49433700 1
Fe Fe4 1 0.00161800 0.49433700 0.00161800 1
Co Co5 1 0.37690600 0.37690600 0.37690600 1
O O6 1 0.23093600 0.75139600 0.75139600 1
O O7 1 0.75139600 0.75139600 0.23093600 1
O O8 1 0.75139600 0.23093600 0.75139600 1
O O9 1 0.75635700 0.75635700 0.75635700 1
O O10 1 0.77853200 0.24609700 0.24609700 1
O O11 1 0.24609700 0.24609700 0.77853200 1
O O12 1 0.24609700 0.77853200 0.24609700 1
O O13 1 0.24068700 0.24068700 0.24068700 1
| null |
Description: formula is ZnFe4CoO8 e_above_hull is 0.0673534883928512 and spacegroup is 160. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Rb5Tl11Cd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.16101306
_cell_length_b 11.16101306
_cell_length_c 5.86283100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.39125820
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb5Tl11Cd2
_chemical_formula_sum 'Rb5 Tl11 Cd2'
_cell_volume 696.93637979
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22080000 0.60520700 0.00000000 1
Rb Rb1 1 0.50950700 0.88691600 0.50000000 1
Rb Rb2 1 0.60520700 0.22080000 0.00000000 1
Rb Rb3 1 0.62767300 0.62767300 0.00000000 1
Rb Rb4 1 0.88691600 0.50950700 0.50000000 1
Tl Tl5 1 0.13721200 0.34393600 0.50000000 1
Tl Tl6 1 0.14685100 0.83244000 0.50000000 1
Tl Tl7 1 0.28869300 0.28869300 0.00000000 1
Tl Tl8 1 0.29114600 0.97075300 0.00000000 1
Tl Tl9 1 0.34393600 0.13721200 0.50000000 1
Tl Tl10 1 0.43849100 0.43849100 0.50000000 1
Tl Tl11 1 0.78471000 0.98106100 0.00000000 1
Tl Tl12 1 0.82732800 0.82732800 0.50000000 1
Tl Tl13 1 0.83244000 0.14685100 0.50000000 1
Tl Tl14 1 0.97075300 0.29114600 0.00000000 1
Tl Tl15 1 0.98106100 0.78471000 0.00000000 1
Cd Cd16 1 0.06108800 0.06108800 0.74946500 1
Cd Cd17 1 0.06108800 0.06108800 0.25053500 1
| null |
Description: formula is Rb5Tl11Cd2 e_above_hull is 0.0 and spacegroup is 38. Generate the CIF file for this compound.
|
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