output
stringlengths 692
1.73k
⌀ | instruction
float64 | input
stringlengths 102
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# generated using pymatgen
data_TaSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81427900
_cell_length_b 6.43128100
_cell_length_c 7.32752100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSiIr
_chemical_formula_sum 'Ta4 Si4 Ir4'
_cell_volume 179.74921984
_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
Ta Ta0 1 0.75000000 0.52422600 0.82782200 1
Ta Ta1 1 0.25000000 0.97577400 0.32782200 1
Ta Ta2 1 0.75000000 0.02422600 0.67217800 1
Ta Ta3 1 0.25000000 0.47577400 0.17217800 1
Si Si4 1 0.25000000 0.23260100 0.87601900 1
Si Si5 1 0.25000000 0.73260100 0.62398100 1
Si Si6 1 0.75000000 0.76739900 0.12398100 1
Si Si7 1 0.75000000 0.26739900 0.37601900 1
Ir Ir8 1 0.25000000 0.85461400 0.93510400 1
Ir Ir9 1 0.25000000 0.35461400 0.56489600 1
Ir Ir10 1 0.75000000 0.64538600 0.43510400 1
Ir Ir11 1 0.75000000 0.14538600 0.06489600 1
| null | Description: formula is TaSiIr e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_ErSbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47903900
_cell_length_b 7.12973200
_cell_length_c 7.98613300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSbIr
_chemical_formula_sum 'Er4 Sb4 Ir4'
_cell_volume 255.03194790
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.51286400 0.18865000 1
Er Er1 1 0.75000000 0.48713600 0.81135000 1
Er Er2 1 0.75000000 0.98713600 0.68865000 1
Er Er3 1 0.25000000 0.01286400 0.31135000 1
Sb Sb4 1 0.25000000 0.67423000 0.58685600 1
Sb Sb5 1 0.75000000 0.32577000 0.41314400 1
Sb Sb6 1 0.75000000 0.82577000 0.08685600 1
Sb Sb7 1 0.25000000 0.17423000 0.91314400 1
Ir Ir8 1 0.25000000 0.78613300 0.90767500 1
Ir Ir9 1 0.75000000 0.21386700 0.09232500 1
Ir Ir10 1 0.75000000 0.71386700 0.40767500 1
Ir Ir11 1 0.25000000 0.28613300 0.59232500 1
| null | Description: formula is ErSbIr e_above_hull is 0.0223224613333332 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb2Al2Sb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74799552
_cell_length_b 5.74799552
_cell_length_c 8.58503800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999445
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Al2Sb2O7
_chemical_formula_sum 'Rb2 Al2 Sb2 O7'
_cell_volume 245.64375040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.40736700 1
Rb Rb1 1 0.33333300 0.66666700 0.59263300 1
Al Al2 1 0.00000000 0.00000000 0.79853800 1
Al Al3 1 0.00000000 0.00000000 0.20146200 1
Sb Sb4 1 0.33333300 0.66666700 0.15264900 1
Sb Sb5 1 0.66666700 0.33333300 0.84735100 1
O O6 1 0.33443000 0.16721500 0.72131000 1
O O7 1 0.16721500 0.83278500 0.27869000 1
O O8 1 0.83278500 0.16721500 0.72131000 1
O O9 1 0.83278500 0.66557000 0.72131000 1
O O10 1 0.66557000 0.83278500 0.27869000 1
O O11 1 0.00000000 0.00000000 0.00000000 1
O O12 1 0.16721500 0.33443000 0.27869000 1
| null | Description: formula is Rb2Al2Sb2O7 e_above_hull is 0.0 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_KBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77709613
_cell_length_b 7.77709613
_cell_length_c 7.77709613
_cell_angle_alpha 133.21577064
_cell_angle_beta 133.21577064
_cell_angle_gamma 68.31549584
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBiSe2
_chemical_formula_sum 'K2 Bi2 Se4'
_cell_volume 245.41772237
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.75000000 0.25000000 0.50000000 1
Bi Bi2 1 0.50000000 0.50000000 0.00000000 1
Bi Bi3 1 0.25000000 0.75000000 0.50000000 1
Se Se4 1 0.72782600 0.72782600 0.00000000 1
Se Se5 1 0.47782600 0.97782600 0.50000000 1
Se Se6 1 0.27217400 0.27217400 0.00000000 1
Se Se7 1 0.02217400 0.52217400 0.50000000 1
| null | Description: formula is KBiSe2 e_above_hull is 0.054310515511363 and spacegroup is 141. Generate the CIF file for this compound. |
# generated using pymatgen
data_DyBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89735200
_cell_length_b 3.89735200
_cell_length_c 9.07588200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyBi2ClO4
_chemical_formula_sum 'Dy1 Bi2 Cl1 O4'
_cell_volume 137.85677196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.72297300 1
Bi Bi2 1 0.50000000 0.50000000 0.27702700 1
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.15268100 1
O O5 1 0.50000000 0.00000000 0.15268100 1
O O6 1 0.50000000 0.00000000 0.84731900 1
O O7 1 0.00000000 0.50000000 0.84731900 1
| null | Description: formula is DyBi2ClO4 e_above_hull is 0.0 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_Er(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74665039
_cell_length_b 5.74665039
_cell_length_c 5.74665039
_cell_angle_alpha 137.35551833
_cell_angle_beta 137.35551833
_cell_angle_gamma 61.89149993
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(SiPt)2
_chemical_formula_sum 'Er1 Si2 Pt2'
_cell_volume 86.07860224
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.61716000 0.61716000 0.00000000 1
Si Si2 1 0.38284000 0.38284000 0.00000000 1
Pt Pt3 1 0.75000000 0.25000000 0.50000000 1
Pt Pt4 1 0.25000000 0.75000000 0.50000000 1
| null | Description: formula is Er(SiPt)2 e_above_hull is 0.0544344300000068 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_KNaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78323300
_cell_length_b 3.78323300
_cell_length_c 5.33767000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaH2
_chemical_formula_sum 'K1 Na1 H2'
_cell_volume 76.39728037
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1
Na Na1 1 0.00000000 0.00000000 0.50000000 1
H H2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is KNaH2 e_above_hull is 0.0553847099999997 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85340644
_cell_length_b 3.85340644
_cell_length_c 25.18961900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000763
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnS
_chemical_formula_sum 'Zn8 S8'
_cell_volume 323.92303709
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333300 0.66666700 0.75000700 1
Zn Zn1 1 0.33333300 0.66666700 0.12500600 1
Zn Zn2 1 0.00000000 0.00000000 0.00001600 1
Zn Zn3 1 0.66666700 0.33333300 0.87504600 1
Zn Zn4 1 0.66666700 0.33333300 0.25000700 1
Zn Zn5 1 0.33333300 0.66666700 0.37504600 1
Zn Zn6 1 0.00000000 0.00000000 0.50001600 1
Zn Zn7 1 0.66666700 0.33333300 0.62500600 1
S S8 1 0.00000000 0.00000000 0.59378400 1
S S9 1 0.66666700 0.33333300 0.96877900 1
S S10 1 0.33333300 0.66666700 0.21871400 1
S S11 1 0.66666700 0.33333300 0.34384800 1
S S12 1 0.33333300 0.66666700 0.84384800 1
S S13 1 0.33333300 0.66666700 0.46877900 1
S S14 1 0.66666700 0.33333300 0.71871400 1
S S15 1 0.00000000 0.00000000 0.09378400 1
| null | Description: formula is ZnS e_above_hull is 0.0011444766071431 and spacegroup is 186. Generate the CIF file for this compound. |
# generated using pymatgen
data_Y2H2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67190164
_cell_length_b 3.67190164
_cell_length_c 6.02386200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999357
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2H2C
_chemical_formula_sum 'Y2 H2 C1'
_cell_volume 70.33763358
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.77467200 1
Y Y1 1 0.33333300 0.66666700 0.22532800 1
H H2 1 0.66666700 0.33333300 0.39148000 1
H H3 1 0.33333300 0.66666700 0.60852000 1
C C4 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Y2H2C e_above_hull is 0.0151112509999986 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaZr2NiF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71927828
_cell_length_b 5.71927828
_cell_length_c 7.87009535
_cell_angle_alpha 69.24718594
_cell_angle_beta 69.24718594
_cell_angle_gamma 72.78945205
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZr2NiF11
_chemical_formula_sum 'Na1 Zr2 Ni1 F11'
_cell_volume 220.79837631
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zr Zr1 1 0.50805300 0.50805300 0.76232100 1
Zr Zr2 1 0.49194700 0.49194700 0.23767900 1
Ni Ni3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.22067900 0.81390100 0.68522900 1
F F5 1 0.18609900 0.77932100 0.31477100 1
F F6 1 0.77932100 0.18609900 0.31477100 1
F F7 1 0.81390100 0.22067900 0.68522900 1
F F8 1 0.50000000 0.50000000 0.50000000 1
F F9 1 0.67216700 0.32783300 0.00000000 1
F F10 1 0.32783300 0.67216700 0.00000000 1
F F11 1 0.24369300 0.24369300 0.35215900 1
F F12 1 0.75630700 0.75630700 0.64784100 1
F F13 1 0.26850000 0.26850000 0.88947500 1
F F14 1 0.73150000 0.73150000 0.11052500 1
| null | Description: formula is NaZr2NiF11 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_HoCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58734362
_cell_length_b 4.58734362
_cell_length_c 7.46865200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999451
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuPb
_chemical_formula_sum 'Ho2 Cu2 Pb2'
_cell_volume 136.11168956
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1
Pb Pb4 1 0.33333300 0.66666700 0.75000000 1
Pb Pb5 1 0.66666700 0.33333300 0.25000000 1
| null | Description: formula is HoCuPb e_above_hull is 0.0593910683333378 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Y3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74746600
_cell_length_b 7.63970869
_cell_length_c 7.63970919
_cell_angle_alpha 119.99999946
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Ru2
_chemical_formula_sum 'Y6 Ru4'
_cell_volume 239.96401675
_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 0.75000000 0.61697900 0.69514900 1
Y Y1 1 0.25000000 0.38302100 0.30485100 1
Y Y2 1 0.75000000 0.07817100 0.38302100 1
Y Y3 1 0.25000000 0.92182900 0.61697900 1
Y Y4 1 0.75000000 0.30485100 0.92182900 1
Y Y5 1 0.25000000 0.69514900 0.07817100 1
Ru Ru6 1 0.75000000 0.66666700 0.33333300 1
Ru Ru7 1 0.25000000 0.33333300 0.66666700 1
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1
Ru Ru9 1 0.50000000 0.00000000 0.00000000 1
| null | Description: formula is Y3Ru2 e_above_hull is 0.0717342825000013 and spacegroup is 176. Generate the CIF file for this compound. |
# generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09930201
_cell_length_b 6.62094796
_cell_length_c 6.37632104
_cell_angle_alpha 61.40931254
_cell_angle_beta 88.41399618
_cell_angle_gamma 113.52460888
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrO
_chemical_formula_sum 'Cr4 O4'
_cell_volume 101.37982725
_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 0.60051000 0.50052200 0.89990300 1
Cr Cr1 1 0.09975400 0.49977300 0.40003300 1
Cr Cr2 1 0.10023000 0.00019100 0.90022500 1
Cr Cr3 1 0.59985200 0.00006900 0.39988600 1
O O4 1 0.99529600 0.39292000 0.14601000 1
O O5 1 0.49497600 0.89260400 0.14634900 1
O O6 1 0.70452400 0.10685700 0.65396900 1
O O7 1 0.20475700 0.60716800 0.65362600 1
| null | Description: formula is CrO e_above_hull is 0.0473158341666675 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZrMnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79978600
_cell_length_b 6.74313700
_cell_length_c 7.83990300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrMnGe
_chemical_formula_sum 'Zr4 Mn4 Ge4'
_cell_volume 200.87773876
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.53306900 0.67896900 1
Zr Zr1 1 0.25000000 0.03306900 0.82103100 1
Zr Zr2 1 0.75000000 0.96693100 0.17896900 1
Zr Zr3 1 0.75000000 0.46693100 0.32103100 1
Mn Mn4 1 0.75000000 0.86627500 0.56178100 1
Mn Mn5 1 0.25000000 0.13372500 0.43821900 1
Mn Mn6 1 0.75000000 0.36627500 0.93821900 1
Mn Mn7 1 0.25000000 0.63372500 0.06178100 1
Ge Ge8 1 0.75000000 0.73799200 0.87581900 1
Ge Ge9 1 0.25000000 0.76200800 0.37581900 1
Ge Ge10 1 0.25000000 0.26200800 0.12418100 1
Ge Ge11 1 0.75000000 0.23799200 0.62418100 1
| null | Description: formula is ZrMnGe e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36269891
_cell_length_b 5.36269891
_cell_length_c 5.36269890
_cell_angle_alpha 58.25307265
_cell_angle_beta 58.25307265
_cell_angle_gamma 58.25306938
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnF6
_chemical_formula_sum 'Mg1 Mn1 F6'
_cell_volume 104.68841460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.67512100 0.84800400 0.23712000 1
F F3 1 0.84800400 0.23712000 0.67512100 1
F F4 1 0.76288000 0.32487900 0.15199600 1
F F5 1 0.15199600 0.76288000 0.32487900 1
F F6 1 0.32487900 0.15199600 0.76288000 1
F F7 1 0.23712000 0.67512100 0.84800400 1
| null | Description: formula is MgMnF6 e_above_hull is 0.0 and spacegroup is 148. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nd2Fe3CoSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99548300
_cell_length_b 3.99548300
_cell_length_c 9.77032000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Fe3CoSi4
_chemical_formula_sum 'Nd2 Fe3 Co1 Si4'
_cell_volume 155.97225906
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.74948400 1
Nd Nd1 1 0.00000000 0.50000000 0.25051600 1
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
Co Co5 1 0.50000000 0.50000000 0.00000000 1
Si Si6 1 0.00000000 0.50000000 0.88660700 1
Si Si7 1 0.50000000 0.00000000 0.38819300 1
Si Si8 1 0.50000000 0.00000000 0.11339300 1
Si Si9 1 0.00000000 0.50000000 0.61180700 1
| null | Description: formula is Nd2Fe3CoSi4 e_above_hull is 0.0019502530000004 and spacegroup is 115. Generate the CIF file for this compound. |
# generated using pymatgen
data_TmAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22479174
_cell_length_b 5.22479174
_cell_length_c 5.22479174
_cell_angle_alpha 99.32207115
_cell_angle_beta 99.32207115
_cell_angle_gamma 132.53434852
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAu4
_chemical_formula_sum 'Tm1 Au4'
_cell_volume 96.21112354
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40016600 0.20007200 0.60023900 1
Au Au2 1 0.59983400 0.79992800 0.39976100 1
Au Au3 1 0.79992800 0.40016600 0.20009400 1
Au Au4 1 0.20007200 0.59983400 0.79990600 1
| null | Description: formula is TmAu4 e_above_hull is 0.0 and spacegroup is 87. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tm2OsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81775326
_cell_length_b 4.81775326
_cell_length_c 4.81775326
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2OsPd
_chemical_formula_sum 'Tm2 Os1 Pd1'
_cell_volume 79.07126084
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Tm Tm1 1 0.25000000 0.25000000 0.25000000 1
Os Os2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Tm2OsPd e_above_hull is 0.0125301862500002 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61601800
_cell_length_b 5.88403800
_cell_length_c 8.26636500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbLuO3
_chemical_formula_sum 'Tb4 Lu4 O12'
_cell_volume 273.16090158
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.01709600 0.94510000 0.75000000 1
Tb Tb1 1 0.48290400 0.44510000 0.75000000 1
Tb Tb2 1 0.51709600 0.55490000 0.25000000 1
Tb Tb3 1 0.98290400 0.05490000 0.25000000 1
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1
Lu Lu6 1 0.50000000 0.00000000 0.00000000 1
Lu Lu7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.14033900 0.43150400 0.25000000 1
O O9 1 0.18486800 0.18780900 0.57362800 1
O O10 1 0.18486800 0.18780900 0.92637200 1
O O11 1 0.31513200 0.68780900 0.92637200 1
O O12 1 0.31513200 0.68780900 0.57362800 1
O O13 1 0.35966100 0.93150400 0.25000000 1
O O14 1 0.64033900 0.06849600 0.75000000 1
O O15 1 0.68486800 0.31219100 0.07362800 1
O O16 1 0.68486800 0.31219100 0.42637200 1
O O17 1 0.81513200 0.81219100 0.07362800 1
O O18 1 0.81513200 0.81219100 0.42637200 1
O O19 1 0.85966100 0.56849600 0.75000000 1
| null | Description: formula is TbLuO3 e_above_hull is 0.0662620235000002 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_CsTbCdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47331189
_cell_length_b 8.47331189
_cell_length_c 11.23763900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.45998401
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTbCdSe3
_chemical_formula_sum 'Cs2 Tb2 Cd2 Se6'
_cell_volume 397.79191998
_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 0.74442200 0.25557800 0.25000000 1
Cs Cs1 1 0.25557800 0.74442200 0.75000000 1
Tb Tb2 1 0.00000000 0.00000000 0.50000000 1
Tb Tb3 1 0.00000000 0.00000000 0.00000000 1
Cd Cd4 1 0.53895500 0.46104500 0.75000000 1
Cd Cd5 1 0.46104500 0.53895500 0.25000000 1
Se Se6 1 0.06064100 0.93935900 0.25000000 1
Se Se7 1 0.93935900 0.06064100 0.75000000 1
Se Se8 1 0.61694600 0.38305400 0.54596400 1
Se Se9 1 0.61694600 0.38305400 0.95403600 1
Se Se10 1 0.38305400 0.61694600 0.04596400 1
Se Se11 1 0.38305400 0.61694600 0.45403600 1
| null | Description: formula is CsTbCdSe3 e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_Dy2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33015819
_cell_length_b 5.33015819
_cell_length_c 5.33015819
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2MgCd
_chemical_formula_sum 'Dy2 Mg1 Cd1'
_cell_volume 107.07924413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Dy2MgCd e_above_hull is 0.0081920150000001 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_ThNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09562400
_cell_length_b 4.09562400
_cell_length_c 7.04567400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThNCl
_chemical_formula_sum 'Th2 N2 Cl2'
_cell_volume 118.18509353
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.83594600 1
Th Th1 1 0.50000000 0.00000000 0.16405400 1
N N2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.50000000 0.50000000 0.00000000 1
Cl Cl4 1 0.50000000 0.00000000 0.62324500 1
Cl Cl5 1 0.00000000 0.50000000 0.37675500 1
| null | Description: formula is ThNCl e_above_hull is 0.0 and spacegroup is 129. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tb3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76522898
_cell_length_b 5.76522898
_cell_length_c 8.06449586
_cell_angle_alpha 73.62302585
_cell_angle_beta 73.62302585
_cell_angle_gamma 42.34000449
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3(CoGe2)2
_chemical_formula_sum 'Tb3 Co2 Ge4'
_cell_volume 172.08677996
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Tb Tb1 1 0.37712100 0.37712100 0.69244200 1
Tb Tb2 1 0.62287900 0.62287900 0.30755800 1
Co Co3 1 0.69261200 0.69261200 0.62753800 1
Co Co4 1 0.30738800 0.30738800 0.37246200 1
Ge Ge5 1 0.09925100 0.09925100 0.60071200 1
Ge Ge6 1 0.29085100 0.29085100 0.08118000 1
Ge Ge7 1 0.70914900 0.70914900 0.91882000 1
Ge Ge8 1 0.90074900 0.90074900 0.39928800 1
| null | Description: formula is Tb3(CoGe2)2 e_above_hull is 0.0113086755555578 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_YBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52037900
_cell_length_b 7.90144494
_cell_length_c 8.47554000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 124.89646246
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBO3
_chemical_formula_sum 'Y4 B4 O12'
_cell_volume 248.29143123
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.50000000 0.00000000 1
Y Y1 1 0.00000000 0.50000000 0.50000000 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Y Y3 1 0.00000000 0.00000000 0.50000000 1
B B4 1 0.33013100 0.86681500 0.25000000 1
B B5 1 0.40349800 0.36681500 0.25000000 1
B B6 1 0.59650200 0.63318500 0.75000000 1
B B7 1 0.66986900 0.13318500 0.75000000 1
O O8 1 0.41978700 0.82233500 0.10603900 1
O O9 1 0.41978700 0.82233500 0.39396100 1
O O10 1 0.22975200 0.54300600 0.75000000 1
O O11 1 0.85626000 0.04300600 0.75000000 1
O O12 1 0.22488400 0.32233500 0.10603900 1
O O13 1 0.77511600 0.67766500 0.89396100 1
O O14 1 0.77511600 0.67766500 0.60603900 1
O O15 1 0.22488400 0.32233500 0.39396100 1
O O16 1 0.14374000 0.95699400 0.25000000 1
O O17 1 0.77024800 0.45699400 0.25000000 1
O O18 1 0.58021300 0.17766500 0.89396100 1
O O19 1 0.58021300 0.17766500 0.60603900 1
| null | Description: formula is YBO3 e_above_hull is 0.0363165806666714 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_NbPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51318900
_cell_length_b 6.51318900
_cell_length_c 4.21344200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbPO5
_chemical_formula_sum 'Nb2 P2 O10'
_cell_volume 178.74108155
_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 0.50000000 0.00000000 0.22349100 1
Nb Nb1 1 0.00000000 0.50000000 0.77650900 1
P P2 1 0.00000000 0.00000000 0.50000000 1
P P3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.00000000 0.80653600 0.71023300 1
O O5 1 0.00000000 0.19346400 0.71023300 1
O O6 1 0.00000000 0.50000000 0.19964600 1
O O7 1 0.50000000 0.00000000 0.80035400 1
O O8 1 0.69346400 0.50000000 0.71023300 1
O O9 1 0.30653600 0.50000000 0.71023300 1
O O10 1 0.19346400 0.00000000 0.28976700 1
O O11 1 0.50000000 0.30653600 0.28976700 1
O O12 1 0.50000000 0.69346400 0.28976700 1
O O13 1 0.80653600 0.00000000 0.28976700 1
| null | Description: formula is NbPO5 e_above_hull is 0.022568086071427 and spacegroup is 129. Generate the CIF file for this compound. |
# generated using pymatgen
data_PtSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68248340
_cell_length_b 3.68248340
_cell_length_c 5.42638000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998922
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtSeS
_chemical_formula_sum 'Pt1 Se1 S1'
_cell_volume 63.72685379
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.33333300 0.66666700 0.00806900 1
Se Se1 1 0.00000000 0.00000000 0.76167000 1
S S2 1 0.66666700 0.33333300 0.23026100 1
| null | Description: formula is PtSeS e_above_hull is 0.020833931666667 and spacegroup is 156. Generate the CIF file for this compound. |
# generated using pymatgen
data_CoAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37293164
_cell_length_b 6.37293164
_cell_length_c 6.37293146
_cell_angle_alpha 26.49800101
_cell_angle_beta 26.49800101
_cell_angle_gamma 26.49799714
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAuO2
_chemical_formula_sum 'Co1 Au1 O2'
_cell_volume 45.41594835
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.88514000 0.88514000 0.88514000 1
O O3 1 0.11486000 0.11486000 0.11486000 1
| null | Description: formula is CoAuO2 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_AlCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85276300
_cell_length_b 6.85276300
_cell_length_c 6.85276300
_cell_angle_alpha 131.37564019
_cell_angle_beta 131.37564019
_cell_angle_gamma 71.21694106
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuSe2
_chemical_formula_sum 'Al2 Cu2 Se4'
_cell_volume 177.39212409
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.00000000 1
Al Al1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.75000000 0.25000000 0.50000000 1
Se Se4 1 0.12683700 0.12500000 0.50183700 1
Se Se5 1 0.87500000 0.37683700 0.00183700 1
Se Se6 1 0.37500000 0.87316300 0.99816300 1
Se Se7 1 0.62316300 0.62500000 0.49816300 1
| null | Description: formula is AlCuSe2 e_above_hull is 0.0 and spacegroup is 122. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaSrYbReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91552947
_cell_length_b 5.91552947
_cell_length_c 5.91552947
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrYbReO6
_chemical_formula_sum 'Ba1 Sr1 Yb1 Re1 O6'
_cell_volume 146.37464951
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Yb Yb2 1 0.50000000 0.50000000 0.50000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76839500 0.76839500 0.23160500 1
O O5 1 0.23160500 0.76839500 0.23160500 1
O O6 1 0.76839500 0.23160500 0.23160500 1
O O7 1 0.23160500 0.23160500 0.76839500 1
O O8 1 0.76839500 0.23160500 0.76839500 1
O O9 1 0.23160500 0.76839500 0.76839500 1
| null | Description: formula is BaSrYbReO6 e_above_hull is 0.0125751993999969 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2NaPrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63941306
_cell_length_b 6.63941306
_cell_length_c 6.63941306
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaPrF6
_chemical_formula_sum 'Cs2 Na1 Pr1 F6'
_cell_volume 206.95411585
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75383700 0.24616300 0.24616300 1
F F5 1 0.24616300 0.24616300 0.75383700 1
F F6 1 0.24616300 0.75383700 0.75383700 1
F F7 1 0.24616300 0.75383700 0.24616300 1
F F8 1 0.75383700 0.24616300 0.75383700 1
F F9 1 0.75383700 0.75383700 0.24616300 1
| null | Description: formula is Cs2NaPrF6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li3TiMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96736936
_cell_length_b 5.94848644
_cell_length_c 7.02455641
_cell_angle_alpha 101.78520063
_cell_angle_beta 77.80688545
_cell_angle_gamma 90.00215266
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3TiMn2O6
_chemical_formula_sum 'Li3 Ti1 Mn2 O6'
_cell_volume 118.52061846
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33323700 0.83338000 0.33352500 1
Li Li1 1 0.99355000 0.50771400 0.01294400 1
Li Li2 1 0.67312600 0.15881800 0.65370700 1
Ti Ti3 1 0.33307800 0.33334500 0.33385000 1
Mn Mn4 1 0.66439200 0.67492900 0.67119500 1
Mn Mn5 1 0.00235400 0.99205400 0.99532000 1
O O6 1 0.48283000 0.24461000 0.03425000 1
O O7 1 0.18407200 0.42117600 0.63192300 1
O O8 1 0.16843500 0.90727200 0.66296400 1
O O9 1 0.49812800 0.76019900 0.00392600 1
O O10 1 0.83749500 0.55549100 0.32498900 1
O O11 1 0.82930100 0.11100900 0.34141000 1
| null | Description: formula is Li3TiMn2O6 e_above_hull is 0.0706393779166676 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiZrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74097218
_cell_length_b 3.74097218
_cell_length_c 6.70161200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000326
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZrSe2
_chemical_formula_sum 'Li1 Zr1 Se2'
_cell_volume 81.22296809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.66666700 0.33333300 0.74615200 1
Se Se3 1 0.33333300 0.66666700 0.25384800 1
| null | Description: formula is LiZrSe2 e_above_hull is 0.0 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_Kr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46879166
_cell_length_b 4.46879166
_cell_length_c 15.05494400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999492
_symmetry_Int_Tables_number 1
_chemical_formula_structural Kr
_chemical_formula_sum Kr4
_cell_volume 260.36944264
_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
Kr Kr0 1 0.00000000 0.00000000 0.00000000 1
Kr Kr1 1 0.33333300 0.66666700 0.25000000 1
Kr Kr2 1 0.00000000 0.00000000 0.50000000 1
Kr Kr3 1 0.66666700 0.33333300 0.75000000 1
| null | Description: formula is Kr e_above_hull is 0.0009691225 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05095800
_cell_length_b 8.74827705
_cell_length_c 8.74827783
_cell_angle_alpha 59.98753261
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGa2Co3
_chemical_formula_sum 'Tb3 Ga6 Co9'
_cell_volume 268.45957222
_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
Tb Tb0 1 0.50000000 0.33335000 0.33333400 1
Tb Tb1 1 0.50000000 0.66666600 0.66665000 1
Tb Tb2 1 0.00000000 0.00023100 0.99976900 1
Ga Ga3 1 0.00000000 0.49575900 0.50424100 1
Ga Ga4 1 0.00000000 0.50416100 0.99985800 1
Ga Ga5 1 0.00000000 0.00014200 0.49583900 1
Ga Ga6 1 0.50000000 0.72958000 0.27042000 1
Ga Ga7 1 0.50000000 0.27059900 0.99996000 1
Ga Ga8 1 0.50000000 0.00004000 0.72940100 1
Co Co9 1 0.00000000 0.18013300 0.18090300 1
Co Co10 1 0.00000000 0.18068400 0.63896400 1
Co Co11 1 0.00000000 0.63896400 0.18024000 1
Co Co12 1 0.00000000 0.81909700 0.81986700 1
Co Co13 1 0.00000000 0.36103600 0.81931600 1
Co Co14 1 0.00000000 0.81976000 0.36103600 1
Co Co15 1 0.50000000 0.29592700 0.70407300 1
Co Co16 1 0.50000000 0.70370400 0.99993200 1
Co Co17 1 0.50000000 0.00006800 0.29629600 1
| null | Description: formula is TbGa2Co3 e_above_hull is 0.00648880833333 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nd3Cu4(P2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.56748487
_cell_length_b 13.56748487
_cell_length_c 13.56748501
_cell_angle_alpha 163.08576481
_cell_angle_beta 163.08576054
_cell_angle_gamma 24.00884492
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Cu4(P2O)2
_chemical_formula_sum 'Nd3 Cu4 P4 O2'
_cell_volume 211.34821498
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29521200 0.29521200 0.00000000 1
Nd Nd1 1 0.70478800 0.70478800 0.00000000 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.59405600 0.09405600 0.50000000 1
Cu Cu4 1 0.40594400 0.90594400 0.50000000 1
Cu Cu5 1 0.09405600 0.59405600 0.50000000 1
Cu Cu6 1 0.90594400 0.40594400 0.50000000 1
P P7 1 0.45802700 0.45802700 0.00000000 1
P P8 1 0.54197300 0.54197300 0.00000000 1
P P9 1 0.14072100 0.14072100 0.00000000 1
P P10 1 0.85927900 0.85927900 0.00000000 1
O O11 1 0.75000000 0.25000000 0.50000000 1
O O12 1 0.25000000 0.75000000 0.50000000 1
| null | Description: formula is Nd3Cu4(P2O)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_HfAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04695649
_cell_length_b 5.04447146
_cell_length_c 8.23680500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.48622065
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAlFe
_chemical_formula_sum 'Hf4 Al4 Fe4'
_cell_volume 182.49109670
_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
Hf Hf0 1 0.33513500 0.33547100 0.55233000 1
Hf Hf1 1 0.67100900 0.67096700 0.42745800 1
Hf Hf2 1 0.67100900 0.67096700 0.07254200 1
Hf Hf3 1 0.33513500 0.33547100 0.94767000 1
Al Al4 1 0.99340900 0.99345800 0.49056500 1
Al Al5 1 0.99340900 0.99345800 0.00943500 1
Al Al6 1 0.83357300 0.34414300 0.75000000 1
Al Al7 1 0.34493800 0.83357200 0.75000000 1
Fe Fe8 1 0.83437700 0.83291300 0.75000000 1
Fe Fe9 1 0.17004400 0.64970300 0.25000000 1
Fe Fe10 1 0.64912300 0.17076700 0.25000000 1
Fe Fe11 1 0.16884000 0.16911100 0.25000000 1
| null | Description: formula is HfAlFe e_above_hull is 0.0 and spacegroup is 38. Generate the CIF file for this compound. |
# generated using pymatgen
data_ScTl3F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54360000
_cell_length_b 6.54360000
_cell_length_c 9.45204900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTl3F6
_chemical_formula_sum 'Sc2 Tl6 F12'
_cell_volume 404.72445959
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.00000000 0.50000000 0.25000000 1
Tl Tl3 1 0.00000000 0.50000000 0.75000000 1
Tl Tl4 1 0.50000000 0.00000000 0.25000000 1
Tl Tl5 1 0.50000000 0.00000000 0.75000000 1
Tl Tl6 1 0.00000000 0.00000000 0.50000000 1
Tl Tl7 1 0.50000000 0.50000000 0.00000000 1
F F8 1 0.14167900 0.27810000 0.00000000 1
F F9 1 0.85832100 0.72190000 0.00000000 1
F F10 1 0.72190000 0.14167900 0.00000000 1
F F11 1 0.35832100 0.77810000 0.50000000 1
F F12 1 0.27810000 0.85832100 0.00000000 1
F F13 1 0.64167900 0.22190000 0.50000000 1
F F14 1 0.77810000 0.64167900 0.50000000 1
F F15 1 0.22190000 0.35832100 0.50000000 1
F F16 1 0.00000000 0.00000000 0.21596400 1
F F17 1 0.00000000 0.00000000 0.78403600 1
F F18 1 0.50000000 0.50000000 0.28403600 1
F F19 1 0.50000000 0.50000000 0.71596400 1
| null | Description: formula is ScTl3F6 e_above_hull is 0.0 and spacegroup is 128. Generate the CIF file for this compound. |
# generated using pymatgen
data_CsI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22657800
_cell_length_b 10.46590500
_cell_length_c 11.31801100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsI3
_chemical_formula_sum 'Cs4 I12'
_cell_volume 856.01149088
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.47058000 0.82284900 1
Cs Cs1 1 0.75000000 0.52942000 0.17715100 1
Cs Cs2 1 0.75000000 0.97058000 0.67715100 1
Cs Cs3 1 0.25000000 0.02942000 0.32284900 1
I I4 1 0.25000000 0.36752800 0.16822300 1
I I5 1 0.75000000 0.63247200 0.83177700 1
I I6 1 0.75000000 0.86752800 0.33177700 1
I I7 1 0.25000000 0.13247200 0.66822300 1
I I8 1 0.25000000 0.55533200 0.37026700 1
I I9 1 0.75000000 0.44466800 0.62973300 1
I I10 1 0.75000000 0.05533200 0.12973300 1
I I11 1 0.25000000 0.94466800 0.87026700 1
I I12 1 0.25000000 0.73615200 0.56471900 1
I I13 1 0.75000000 0.26384800 0.43528100 1
I I14 1 0.75000000 0.23615200 0.93528100 1
I I15 1 0.25000000 0.76384800 0.06471900 1
| null | Description: formula is CsI3 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Na3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26682618
_cell_length_b 5.26682618
_cell_length_c 5.26682666
_cell_angle_alpha 122.02590988
_cell_angle_beta 122.02589744
_cell_angle_gamma 86.52544116
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Au
_chemical_formula_sum 'Na3 Au1'
_cell_volume 99.94407168
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Na Na1 1 0.25000000 0.75000000 0.50000000 1
Na Na2 1 0.50000000 0.50000000 0.00000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Na3Au e_above_hull is 0.0283382483620691 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_UO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83276341
_cell_length_b 3.83276341
_cell_length_c 3.83276341
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UO2
_chemical_formula_sum 'U1 O2'
_cell_volume 39.81264566
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.50000000 0.50000000 1
O O1 1 0.25000000 0.25000000 0.25000000 1
O O2 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is UO2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li4VFe(TeO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12576100
_cell_length_b 5.38059282
_cell_length_c 7.46809637
_cell_angle_alpha 93.73764471
_cell_angle_beta 90.07349081
_cell_angle_gamma 90.29187938
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4VFe(TeO6)2
_chemical_formula_sum 'Li4 V1 Fe1 Te2 O12'
_cell_volume 205.52632796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00421700 0.43660800 0.27244500 1
Li Li1 1 0.49924900 0.93904300 0.79085700 1
Li Li2 1 0.99601300 0.40644600 0.80160000 1
Li Li3 1 0.49811600 0.95370600 0.27036000 1
V V4 1 0.50275800 0.48631600 0.51245200 1
Fe Fe5 1 0.99943700 0.98885300 0.00282300 1
Te Te6 1 0.99870100 0.98675200 0.49931100 1
Te Te7 1 0.50587400 0.49966000 0.01034800 1
O O8 1 0.30427500 0.20993800 0.43160100 1
O O9 1 0.12326800 0.02348400 0.73878300 1
O O10 1 0.33192600 0.81807600 0.04505600 1
O O11 1 0.19817500 0.69788700 0.42415200 1
O O12 1 0.79870300 0.68849100 0.92630700 1
O O13 1 0.37821800 0.50973300 0.73544300 1
O O14 1 0.62696500 0.51574900 0.25559900 1
O O15 1 0.18630500 0.32905200 0.04803200 1
O O16 1 0.80152200 0.31996100 0.55704300 1
O O17 1 0.68972000 0.20446700 0.93100600 1
O O18 1 0.87815100 0.02618700 0.25979600 1
O O19 1 0.67840800 0.81718700 0.55818600 1
| null | Description: formula is Li4VFe(TeO6)2 e_above_hull is 0.0604711161875002 and spacegroup is 1. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ti4Ga3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32527951
_cell_length_b 7.32527951
_cell_length_c 2.82085100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999554
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4Ga3Ni2
_chemical_formula_sum 'Ti4 Ga3 Ni2'
_cell_volume 131.08687158
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36687800 0.00000000 0.00000000 1
Ti Ti1 1 0.00000000 0.36687800 0.00000000 1
Ti Ti2 1 0.63312200 0.63312200 0.00000000 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
Ga Ga4 1 0.31368500 0.31368500 0.50000000 1
Ga Ga5 1 0.00000000 0.68631500 0.50000000 1
Ga Ga6 1 0.68631500 0.00000000 0.50000000 1
Ni Ni7 1 0.33333300 0.66666700 0.50000000 1
Ni Ni8 1 0.66666700 0.33333300 0.50000000 1
| null | Description: formula is Ti4Ga3Ni2 e_above_hull is 0.0521743677777779 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40469542
_cell_length_b 4.40469542
_cell_length_c 4.40469542
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSb
_chemical_formula_sum 'Tb1 Sb1'
_cell_volume 60.42722496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50000000 1
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is TbSb e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_HoCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06482768
_cell_length_b 5.06482768
_cell_length_c 5.06482768
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCo2
_chemical_formula_sum 'Ho2 Co4'
_cell_volume 91.87112296
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.62500000 0.62500000 0.12500000 1
Co Co3 1 0.62500000 0.12500000 0.62500000 1
Co Co4 1 0.12500000 0.62500000 0.62500000 1
Co Co5 1 0.62500000 0.62500000 0.62500000 1
| null | Description: formula is HoCo2 e_above_hull is 0.0 and spacegroup is 227. Generate the CIF file for this compound. |
# generated using pymatgen
data_HfTiFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87824243
_cell_length_b 4.87824243
_cell_length_c 7.90673900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000590
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTiFe4
_chemical_formula_sum 'Hf2 Ti2 Fe8'
_cell_volume 162.95015143
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.66666700 0.33333300 0.43163200 1
Hf Hf1 1 0.33333300 0.66666700 0.56836800 1
Ti Ti2 1 0.33333300 0.66666700 0.94397500 1
Ti Ti3 1 0.66666700 0.33333300 0.05602500 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1
Fe Fe6 1 0.66133100 0.83066500 0.24472900 1
Fe Fe7 1 0.16933500 0.83066500 0.24472900 1
Fe Fe8 1 0.16933500 0.33866900 0.24472900 1
Fe Fe9 1 0.33866900 0.16933500 0.75527100 1
Fe Fe10 1 0.83066500 0.16933500 0.75527100 1
Fe Fe11 1 0.83066500 0.66133100 0.75527100 1
| null | Description: formula is HfTiFe4 e_above_hull is 0.0119428125000009 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_Eu3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44643456
_cell_length_b 7.44643456
_cell_length_c 7.44643456
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3S4
_chemical_formula_sum 'Eu6 S8'
_cell_volume 317.85075082
_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 0.87500000 0.25000000 0.12500000 1
Eu Eu1 1 0.62500000 0.75000000 0.37500000 1
Eu Eu2 1 0.25000000 0.12500000 0.87500000 1
Eu Eu3 1 0.75000000 0.37500000 0.62500000 1
Eu Eu4 1 0.12500000 0.87500000 0.25000000 1
Eu Eu5 1 0.37500000 0.62500000 0.75000000 1
S S6 1 0.64538900 0.50000000 0.00000000 1
S S7 1 0.50000000 0.00000000 0.64538900 1
S S8 1 0.00000000 0.64538900 0.50000000 1
S S9 1 0.85461100 0.85461100 0.85461100 1
S S10 1 0.50000000 0.00000000 0.14538900 1
S S11 1 0.14538900 0.50000000 0.00000000 1
S S12 1 0.00000000 0.14538900 0.50000000 1
S S13 1 0.35461100 0.35461100 0.35461100 1
| null | Description: formula is Eu3S4 e_above_hull is 0.0 and spacegroup is 220. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tb(FeB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36619252
_cell_length_b 5.36619252
_cell_length_c 5.36619252
_cell_angle_alpha 140.48403025
_cell_angle_beta 140.48403025
_cell_angle_gamma 57.11910004
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(FeB)2
_chemical_formula_sum 'Tb1 Fe2 B2'
_cell_volume 62.03950041
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1
Fe Fe2 1 0.25000000 0.75000000 0.50000000 1
B B3 1 0.66191700 0.66191700 0.00000000 1
B B4 1 0.33808300 0.33808300 0.00000000 1
| null | Description: formula is Tb(FeB)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2AlTlI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71881470
_cell_length_b 8.71881470
_cell_length_c 8.71881470
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AlTlI6
_chemical_formula_sum 'Cs2 Al1 Tl1 I6'
_cell_volume 468.65941467
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1
I I4 1 0.77360600 0.22639400 0.22639400 1
I I5 1 0.22639400 0.22639400 0.77360600 1
I I6 1 0.22639400 0.77360600 0.77360600 1
I I7 1 0.22639400 0.77360600 0.22639400 1
I I8 1 0.77360600 0.22639400 0.77360600 1
I I9 1 0.77360600 0.77360600 0.22639400 1
| null | Description: formula is Cs2AlTlI6 e_above_hull is 0.0594831545 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs4BiSbCl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76597500
_cell_length_b 7.76597500
_cell_length_c 10.72351800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs4BiSbCl12
_chemical_formula_sum 'Cs4 Bi1 Sb1 Cl12'
_cell_volume 646.73931362
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.77930900 1
Cs Cs1 1 0.00000000 0.50000000 0.22069100 1
Cs Cs2 1 0.50000000 0.00000000 0.22069100 1
Cs Cs3 1 0.00000000 0.50000000 0.77930900 1
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1
Sb Sb5 1 0.50000000 0.50000000 0.50000000 1
Cl Cl6 1 0.00000000 0.00000000 0.74553900 1
Cl Cl7 1 0.50000000 0.50000000 0.27407200 1
Cl Cl8 1 0.72020500 0.72020500 0.50000000 1
Cl Cl9 1 0.24785300 0.24785300 0.00000000 1
Cl Cl10 1 0.72020500 0.27979500 0.50000000 1
Cl Cl11 1 0.24785300 0.75214700 0.00000000 1
Cl Cl12 1 0.00000000 0.00000000 0.25446100 1
Cl Cl13 1 0.50000000 0.50000000 0.72592800 1
Cl Cl14 1 0.27979500 0.27979500 0.50000000 1
Cl Cl15 1 0.75214700 0.75214700 0.00000000 1
Cl Cl16 1 0.27979500 0.72020500 0.50000000 1
Cl Cl17 1 0.75214700 0.24785300 0.00000000 1
| null | Description: formula is Cs4BiSbCl12 e_above_hull is 0.0012149336111115 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiCoGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71607900
_cell_length_b 5.11817600
_cell_length_c 8.05469800
_cell_angle_alpha 50.62464401
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoGeO4
_chemical_formula_sum 'Li2 Co2 Ge2 O8'
_cell_volume 182.15699461
_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 0.66070500 0.74679700 0.24899200 1
Li Li1 1 0.33929500 0.74679700 0.74899200 1
Co Co2 1 0.17221400 0.99228200 0.00305700 1
Co Co3 1 0.82778600 0.99228200 0.50305700 1
Ge Ge4 1 0.84839100 0.50020300 0.99936700 1
Ge Ge5 1 0.15160900 0.50020300 0.49936700 1
O O6 1 0.87299600 0.82403500 0.02099300 1
O O7 1 0.13175800 0.38184000 0.97600300 1
O O8 1 0.71185700 0.14274200 0.23704200 1
O O9 1 0.32204100 0.66705300 0.26484400 1
O O10 1 0.86824200 0.38184000 0.47600300 1
O O11 1 0.12700400 0.82403500 0.52099300 1
O O12 1 0.28814300 0.14274200 0.73704200 1
O O13 1 0.67795900 0.66705300 0.76484400 1
| null | Description: formula is LiCoGeO4 e_above_hull is 0.0703287200595301 and spacegroup is 7. Generate the CIF file for this compound. |
# generated using pymatgen
data_Fe(BMo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77591900
_cell_length_b 5.77591900
_cell_length_c 3.16644300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(BMo)2
_chemical_formula_sum 'Fe2 B4 Mo4'
_cell_volume 105.63646580
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.11307800 0.61307800 0.00000000 1
B B3 1 0.88692200 0.38692200 0.00000000 1
B B4 1 0.61307800 0.88692200 0.00000000 1
B B5 1 0.38692200 0.11307800 0.00000000 1
Mo Mo6 1 0.67760500 0.17760500 0.50000000 1
Mo Mo7 1 0.32239500 0.82239500 0.50000000 1
Mo Mo8 1 0.17760500 0.32239500 0.50000000 1
Mo Mo9 1 0.82239500 0.67760500 0.50000000 1
| null | Description: formula is Fe(BMo)2 e_above_hull is 0.0 and spacegroup is 127. Generate the CIF file for this compound. |
# generated using pymatgen
data_K2Sn2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90994473
_cell_length_b 6.90994473
_cell_length_c 11.71380242
_cell_angle_alpha 75.31963090
_cell_angle_beta 75.31963090
_cell_angle_gamma 70.79874094
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Sn2S5
_chemical_formula_sum 'K4 Sn4 S10'
_cell_volume 502.01246039
_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 0.88613500 0.55118600 0.18369900 1
K K1 1 0.44881400 0.11386500 0.31630100 1
K K2 1 0.11386500 0.44881400 0.81630100 1
K K3 1 0.55118600 0.88613500 0.68369900 1
Sn Sn4 1 0.24926200 0.93953100 0.05722500 1
Sn Sn5 1 0.06046900 0.75073800 0.44277500 1
Sn Sn6 1 0.75073800 0.06046900 0.94277500 1
Sn Sn7 1 0.93953100 0.24926200 0.55722500 1
S S8 1 0.35747300 0.25019100 0.03660700 1
S S9 1 0.74980900 0.64252700 0.46339300 1
S S10 1 0.64252700 0.74980900 0.96339300 1
S S11 1 0.25019100 0.35747300 0.53660700 1
S S12 1 0.31254700 0.68745300 0.25000000 1
S S13 1 0.68745300 0.31254700 0.75000000 1
S S14 1 0.14791100 0.88271700 0.88358700 1
S S15 1 0.11728300 0.85208900 0.61641300 1
S S16 1 0.88271700 0.14791100 0.38358700 1
S S17 1 0.85208900 0.11728300 0.11641300 1
| null | Description: formula is K2Sn2S5 e_above_hull is 0.0 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_GaAgSnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95057424
_cell_length_b 6.95057424
_cell_length_c 6.95057424
_cell_angle_alpha 128.50867637
_cell_angle_beta 128.50867637
_cell_angle_gamma 75.80242931
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAgSnSe4
_chemical_formula_sum 'Ga1 Ag1 Sn1 Se4'
_cell_volume 199.97326135
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.00000000 1
Ag Ag1 1 0.25000000 0.75000000 0.50000000 1
Sn Sn2 1 0.75000000 0.25000000 0.50000000 1
Se Se3 1 0.64710300 0.63460100 0.50037900 1
Se Se4 1 0.13422200 0.14672400 0.49962100 1
Se Se5 1 0.85327600 0.35289700 0.98749800 1
Se Se6 1 0.36539900 0.86577800 0.01250200 1
| null | Description: formula is GaAgSnSe4 e_above_hull is 0.0 and spacegroup is 82. Generate the CIF file for this compound. |
# generated using pymatgen
data_CrIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.68533137
_cell_length_b 2.68533137
_cell_length_c 4.22304600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998443
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrIr
_chemical_formula_sum 'Cr1 Ir1'
_cell_volume 26.37255956
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Ir Ir1 1 0.33333300 0.66666700 0.50000000 1
| null | Description: formula is CrIr e_above_hull is 0.0177021899999996 and spacegroup is 187. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaEuHfSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87632840
_cell_length_b 5.87632840
_cell_length_c 5.87632840
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEuHfSnO6
_chemical_formula_sum 'Ba1 Eu1 Hf1 Sn1 O6'
_cell_volume 143.48390160
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Hf Hf2 1 -0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.75024247 0.24975753 0.24975753 1
O O5 1 0.24975753 0.75024247 0.75024247 1
O O6 1 0.75024247 0.24975753 0.75024247 1
O O7 1 0.24975753 0.75024247 0.24975753 1
O O8 1 0.75024247 0.75024247 0.24975753 1
O O9 1 0.24975753 0.24975753 0.75024247 1
| null | Description: formula is BaEuHfSnO6 e_above_hull is 0.0267590853845991 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_NdErZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12243991
_cell_length_b 5.12243991
_cell_length_c 5.12243991
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdErZn2
_chemical_formula_sum 'Nd1 Er1 Zn2'
_cell_volume 95.04201186
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.50000000 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 NdErZn2 e_above_hull is 0.0098178124999996 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba4Bi3PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22439074
_cell_length_b 6.22439074
_cell_length_c 10.77368907
_cell_angle_alpha 73.57787784
_cell_angle_beta 73.57787784
_cell_angle_gamma 60.02843757
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Bi3PbO12
_chemical_formula_sum 'Ba4 Bi3 Pb1 O12'
_cell_volume 341.77199721
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12918400 0.12918400 0.61973400 1
Ba Ba1 1 0.62742500 0.62742500 0.12432300 1
Ba Ba2 1 0.37257500 0.37257500 0.87567700 1
Ba Ba3 1 0.87081600 0.87081600 0.38026600 1
Bi Bi4 1 0.75076700 0.75076700 0.74890700 1
Bi Bi5 1 0.24923300 0.24923300 0.25109300 1
Bi Bi6 1 0.00000000 0.00000000 0.00000000 1
Pb Pb7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.90636700 0.90636700 0.84205500 1
O O9 1 0.40591700 0.40591700 0.34363100 1
O O10 1 0.59408300 0.59408300 0.65636900 1
O O11 1 0.09363300 0.09363300 0.15794500 1
O O12 1 0.10815100 0.60721000 0.60798000 1
O O13 1 0.60689600 0.10803900 0.11027300 1
O O14 1 0.89196100 0.39310400 0.88972700 1
O O15 1 0.39279000 0.89184900 0.39202000 1
O O16 1 0.60721000 0.10815100 0.60798000 1
O O17 1 0.10803900 0.60689600 0.11027300 1
O O18 1 0.39310400 0.89196100 0.88972700 1
O O19 1 0.89184900 0.39279000 0.39202000 1
| null | Description: formula is Ba4Bi3PbO12 e_above_hull is 0.0033864510000007 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mg4Te3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45919780
_cell_length_b 6.25225800
_cell_length_c 8.98384115
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Te3S
_chemical_formula_sum 'Mg4 Te3 S1'
_cell_volume 250.46998627
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01854100 0.97580100 1
Mg Mg1 1 0.50000000 0.50837500 0.25000000 1
Mg Mg2 1 0.00000000 0.01854100 0.52419900 1
Mg Mg3 1 0.50000000 0.45993900 0.75000000 1
Te Te4 1 0.50000000 0.74959900 0.98845300 1
Te Te5 1 0.00000000 0.24265400 0.25000000 1
Te Te6 1 0.50000000 0.74959900 0.51154700 1
S S7 1 0.00000000 0.25275300 0.75000000 1
| null | Description: formula is Mg4Te3S e_above_hull is 0.0341252431249996 and spacegroup is 25. Generate the CIF file for this compound. |
# generated using pymatgen
data_CoO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59788059
_cell_length_b 4.59790365
_cell_length_c 5.62464534
_cell_angle_alpha 113.98280965
_cell_angle_beta 66.01816390
_cell_angle_gamma 89.87342398
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO
_chemical_formula_sum 'Co4 O4'
_cell_volume 97.24749745
_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
Co Co0 1 0.00007100 0.99977700 0.00014700 1
Co Co1 1 0.25022500 0.24992900 0.50014900 1
Co Co2 1 0.50007900 0.49977300 0.00014300 1
Co Co3 1 0.75023000 0.74992000 0.50014400 1
O O4 1 0.87481300 0.12513000 0.74985600 1
O O5 1 0.12486500 0.37518700 0.24985400 1
O O6 1 0.37484600 0.62513300 0.74985500 1
O O7 1 0.62487300 0.87515200 0.24985300 1
| null | Description: formula is CoO e_above_hull is 0.0 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13674217
_cell_length_b 6.13674217
_cell_length_c 6.13674217
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2VF6
_chemical_formula_sum 'Rb2 V1 F6'
_cell_volume 163.41752653
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
V V2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.78323800 0.21676200 0.21676200 1
F F4 1 0.21676200 0.78323800 0.78323800 1
F F5 1 0.21676200 0.78323800 0.21676200 1
F F6 1 0.78323800 0.21676200 0.78323800 1
F F7 1 0.21676200 0.21676200 0.78323800 1
F F8 1 0.78323800 0.78323800 0.21676200 1
| null | Description: formula is Rb2VF6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_YFe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53863903
_cell_length_b 5.53863903
_cell_length_c 6.74288600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.39426214
_symmetry_Int_Tables_number 1
_chemical_formula_structural YFe2SiC
_chemical_formula_sum 'Y2 Fe4 Si2 C2'
_cell_volume 131.86602435
_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 0.54934400 0.45065600 0.25000000 1
Y Y1 1 0.45065600 0.54934400 0.75000000 1
Fe Fe2 1 0.83445300 0.16554700 0.06272500 1
Fe Fe3 1 0.16554700 0.83445300 0.93727500 1
Fe Fe4 1 0.16554700 0.83445300 0.56272500 1
Fe Fe5 1 0.83445300 0.16554700 0.43727500 1
Si Si6 1 0.26903600 0.73096400 0.25000000 1
Si Si7 1 0.73096400 0.26903600 0.75000000 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
| null | Description: formula is YFe2SiC e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05265000
_cell_length_b 4.05265000
_cell_length_c 7.02270100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSF
_chemical_formula_sum 'La2 S2 F2'
_cell_volume 115.34064475
_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 0.00000000 0.50000000 0.76824100 1
La La1 1 0.50000000 0.00000000 0.23175900 1
S S2 1 0.50000000 0.00000000 0.64911800 1
S S3 1 0.00000000 0.50000000 0.35088200 1
F F4 1 0.50000000 0.50000000 0.00000000 1
F F5 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is LaSF e_above_hull is 0.0 and spacegroup is 129. Generate the CIF file for this compound. |
# generated using pymatgen
data_SrC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48756728
_cell_length_b 4.48756728
_cell_length_c 4.48756728
_cell_angle_alpha 125.21051219
_cell_angle_beta 125.21051219
_cell_angle_gamma 81.18964356
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrC2
_chemical_formula_sum 'Sr1 C2'
_cell_volume 58.11157178
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
C C1 1 0.40733900 0.40733900 0.00000000 1
C C2 1 0.59266100 0.59266100 0.00000000 1
| null | Description: formula is SrC2 e_above_hull is 0.061642716296296 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_CsSb4F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93045594
_cell_length_b 7.93045594
_cell_length_c 7.93045594
_cell_angle_alpha 101.25314016
_cell_angle_beta 101.25314016
_cell_angle_gamma 127.56867079
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSb4F13
_chemical_formula_sum 'Cs1 Sb4 F13'
_cell_volume 354.66660399
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Sb Sb1 1 0.27276900 0.00294400 0.27571200 1
Sb Sb2 1 0.72723100 0.99705600 0.72428800 1
Sb Sb3 1 0.99705600 0.27276900 0.26982500 1
Sb Sb4 1 0.00294400 0.72723100 0.73017500 1
F F5 1 0.11534800 0.43078700 0.54613600 1
F F6 1 0.88465200 0.56921300 0.45386400 1
F F7 1 0.56921300 0.11534800 0.68456100 1
F F8 1 0.43078700 0.88465200 0.31543900 1
F F9 1 0.00000000 0.00000000 0.00000000 1
F F10 1 0.31824500 0.41617600 0.31725600 1
F F11 1 0.68175500 0.58382400 0.68274400 1
F F12 1 0.09892000 0.00098900 0.68274400 1
F F13 1 0.00098900 0.31824500 0.90206900 1
F F14 1 0.90108000 0.99901100 0.31725600 1
F F15 1 0.99901100 0.68175500 0.09793100 1
F F16 1 0.41617600 0.09892000 0.09793100 1
F F17 1 0.58382400 0.90108000 0.90206900 1
| null | Description: formula is CsSb4F13 e_above_hull is 0.0708744422222302 and spacegroup is 87. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sm3Sb4Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61516620
_cell_length_b 8.61516620
_cell_length_c 10.55650015
_cell_angle_alpha 52.43217909
_cell_angle_beta 52.43217909
_cell_angle_gamma 28.93457611
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Sb4Pt7
_chemical_formula_sum 'Sm3 Sb4 Pt7'
_cell_volume 294.48861728
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82828900 0.82828900 0.68528500 1
Sm Sm2 1 0.17171100 0.17171100 0.31471500 1
Sb Sb3 1 0.64051700 0.64051700 0.59063700 1
Sb Sb4 1 0.17139000 0.17139000 0.97526300 1
Sb Sb5 1 0.82861000 0.82861000 0.02473700 1
Sb Sb6 1 0.35948300 0.35948300 0.40936300 1
Pt Pt7 1 0.83083600 0.83083600 0.26905300 1
Pt Pt8 1 0.62278000 0.62278000 0.15584000 1
Pt Pt9 1 0.50000000 0.50000000 0.50000000 1
Pt Pt10 1 0.16916400 0.16916400 0.73094700 1
Pt Pt11 1 0.98307800 0.98307800 0.32733900 1
Pt Pt12 1 0.01692200 0.01692200 0.67266100 1
Pt Pt13 1 0.37722000 0.37722000 0.84416000 1
| null | Description: formula is Sm3Sb4Pt7 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_NClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10088300
_cell_length_b 6.33895100
_cell_length_c 7.64781194
_cell_angle_alpha 57.50740236
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NClO
_chemical_formula_sum 'N4 Cl4 O4'
_cell_volume 249.46649375
_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
N N0 1 0.15754200 0.76658300 0.64619100 1
N N1 1 0.65754200 0.23341700 0.85380900 1
N N2 1 0.84245800 0.23341700 0.35380900 1
N N3 1 0.34245800 0.76658300 0.14619100 1
Cl Cl4 1 0.62920400 0.81723300 0.91698300 1
Cl Cl5 1 0.12920400 0.18276700 0.58301700 1
Cl Cl6 1 0.37079600 0.18276700 0.08301700 1
Cl Cl7 1 0.87079600 0.81723300 0.41698300 1
O O8 1 0.32280500 0.73216000 0.59666700 1
O O9 1 0.82280500 0.26784000 0.90333300 1
O O10 1 0.67719500 0.26784000 0.40333300 1
O O11 1 0.17719500 0.73216000 0.09666700 1
| null | Description: formula is NClO e_above_hull is 0.0191339016666667 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2CuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04966430
_cell_length_b 5.04966430
_cell_length_c 3.12649500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.10462447
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuF4
_chemical_formula_sum 'Li2 Cu1 F4'
_cell_volume 76.19663991
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.76354300 0.23645700 0.00000000 1
F F4 1 0.23069400 0.23069400 0.50000000 1
F F5 1 0.76930600 0.76930600 0.50000000 1
F F6 1 0.23645700 0.76354300 0.00000000 1
| null | Description: formula is Li2CuF4 e_above_hull is 0.0573180642857131 and spacegroup is 65. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pr3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59266100
_cell_length_b 7.53477100
_cell_length_c 9.76169500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Os
_chemical_formula_sum 'Pr12 Os4'
_cell_volume 484.90430109
_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 0.32635800 0.67397000 0.06684900 1
Pr Pr1 1 0.17364200 0.17397000 0.43315100 1
Pr Pr2 1 0.67364200 0.32603000 0.56684900 1
Pr Pr3 1 0.82635800 0.82603000 0.93315100 1
Pr Pr4 1 0.67364200 0.32603000 0.93315100 1
Pr Pr5 1 0.82635800 0.82603000 0.56684900 1
Pr Pr6 1 0.32635800 0.67397000 0.43315100 1
Pr Pr7 1 0.17364200 0.17397000 0.06684900 1
Pr Pr8 1 0.85846400 0.54098100 0.25000000 1
Pr Pr9 1 0.64153600 0.04098100 0.25000000 1
Pr Pr10 1 0.14153600 0.45901900 0.75000000 1
Pr Pr11 1 0.35846400 0.95901900 0.75000000 1
Os Os12 1 0.05077000 0.88590100 0.25000000 1
Os Os13 1 0.44923000 0.38590100 0.25000000 1
Os Os14 1 0.94923000 0.11409900 0.75000000 1
Os Os15 1 0.55077000 0.61409900 0.75000000 1
| null | Description: formula is Pr3Os e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_InGaCuAgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35710300
_cell_length_b 6.35710300
_cell_length_c 7.68317388
_cell_angle_alpha 65.56233596
_cell_angle_beta 65.56233596
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGaCuAgTe4
_chemical_formula_sum 'In1 Ga1 Cu1 Ag1 Te4'
_cell_volume 251.80999914
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.00000000 1
Ga Ga1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.75000000 0.25000000 0.50000000 1
Te Te4 1 0.34902800 0.88350600 0.75040800 1
Te Te5 1 0.90056400 0.36608700 0.75040800 1
Te Te6 1 0.11649400 0.09943600 0.24959200 1
Te Te7 1 0.63391300 0.65097200 0.24959200 1
| null | Description: formula is InGaCuAgTe4 e_above_hull is 0.0053410800000017 and spacegroup is 82. Generate the CIF file for this compound. |
# generated using pymatgen
data_CsPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27542364
_cell_length_b 8.27542364
_cell_length_c 5.75883100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999715
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPb3
_chemical_formula_sum 'Cs2 Pb6'
_cell_volume 341.54304789
_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 0.33333300 0.66666700 0.75000000 1
Cs Cs1 1 0.66666700 0.33333300 0.25000000 1
Pb Pb2 1 0.12945800 0.25891500 0.25000000 1
Pb Pb3 1 0.74108500 0.87054200 0.25000000 1
Pb Pb4 1 0.12945800 0.87054200 0.25000000 1
Pb Pb5 1 0.87054200 0.74108500 0.75000000 1
Pb Pb6 1 0.25891500 0.12945800 0.75000000 1
Pb Pb7 1 0.87054200 0.12945800 0.75000000 1
| null | Description: formula is CsPb3 e_above_hull is 0.0571968835937499 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cr2CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98829558
_cell_length_b 5.98830300
_cell_length_c 5.98829097
_cell_angle_alpha 89.99998491
_cell_angle_beta 119.99997543
_cell_angle_gamma 59.99995031
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CoO4
_chemical_formula_sum 'Cr4 Co2 O8'
_cell_volume 151.84296336
_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 0.50000000 0.49999800 0.50000000 1
Cr Cr1 1 0.50000300 0.49999700 0.00000100 1
Cr Cr2 1 0.99999700 0.00000300 0.49999500 1
Cr Cr3 1 0.99999900 0.50000100 0.49999900 1
Co Co4 1 0.25000000 0.12500000 0.12500100 1
Co Co5 1 0.75000000 0.87500000 0.87500000 1
O O6 1 0.47711500 0.73855700 0.73855900 1
O O7 1 0.52288400 0.71567200 0.26144300 1
O O8 1 0.97711500 0.26144300 0.26144300 1
O O9 1 0.97711600 0.26144200 0.71567300 1
O O10 1 0.02288500 0.73855700 0.73855800 1
O O11 1 0.02288500 0.73855800 0.28432800 1
O O12 1 0.52288400 0.26144300 0.26144300 1
O O13 1 0.47711600 0.28432800 0.73855800 1
| null | Description: formula is Cr2CoO4 e_above_hull is 0.0 and spacegroup is 227. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33938024
_cell_length_b 5.33938024
_cell_length_c 8.85238300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000300
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbOs2
_chemical_formula_sum 'Tb4 Os8'
_cell_volume 218.56092208
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.33333300 0.66666700 0.43463600 1
Tb Tb1 1 0.66666700 0.33333300 0.56536400 1
Tb Tb2 1 0.66666700 0.33333300 0.93463600 1
Tb Tb3 1 0.33333300 0.66666700 0.06536400 1
Os Os4 1 0.00000000 0.00000000 0.50000000 1
Os Os5 1 0.00000000 0.00000000 0.00000000 1
Os Os6 1 0.82744800 0.17255200 0.25000000 1
Os Os7 1 0.82744800 0.65489700 0.25000000 1
Os Os8 1 0.34510300 0.17255200 0.25000000 1
Os Os9 1 0.17255200 0.82744800 0.75000000 1
Os Os10 1 0.17255200 0.34510300 0.75000000 1
Os Os11 1 0.65489700 0.82744800 0.75000000 1
| null | Description: formula is TbOs2 e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_La2UO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70511216
_cell_length_b 6.70511216
_cell_length_c 6.70511216
_cell_angle_alpha 145.50365989
_cell_angle_beta 130.65440744
_cell_angle_gamma 61.59784547
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2UO6
_chemical_formula_sum 'La2 U1 O6'
_cell_volume 128.19950923
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66361500 0.66361500 0.00000000 1
La La1 1 0.33638500 0.33638500 0.00000000 1
U U2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.91629200 0.14906600 0.76722700 1
O O4 1 0.77840000 0.50000000 0.27840000 1
O O5 1 0.38183900 0.14906600 0.23277300 1
O O6 1 0.61816100 0.85093400 0.76722700 1
O O7 1 0.22160000 0.50000000 0.72160000 1
O O8 1 0.08370800 0.85093400 0.23277300 1
| null | Description: formula is La2UO6 e_above_hull is 0.0 and spacegroup is 71. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2NaTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69356361
_cell_length_b 7.69356361
_cell_length_c 7.69356361
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaTlCl6
_chemical_formula_sum 'Cs2 Na1 Tl1 Cl6'
_cell_volume 322.00873199
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75828700 0.24171300 0.24171300 1
Cl Cl5 1 0.24171300 0.24171300 0.75828700 1
Cl Cl6 1 0.24171300 0.75828700 0.75828700 1
Cl Cl7 1 0.24171300 0.75828700 0.24171300 1
Cl Cl8 1 0.75828700 0.24171300 0.75828700 1
Cl Cl9 1 0.75828700 0.75828700 0.24171300 1
| null | Description: formula is Cs2NaTlCl6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_CS14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96415884
_cell_length_b 7.96415884
_cell_length_c 7.96415870
_cell_angle_alpha 93.43348624
_cell_angle_beta 93.43348624
_cell_angle_gamma 93.43349245
_symmetry_Int_Tables_number 1
_chemical_formula_structural CS14
_chemical_formula_sum 'C1 S14'
_cell_volume 502.31501274
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
S S1 1 0.21018800 0.21018800 0.83982900 1
S S2 1 0.21018800 0.83982900 0.21018800 1
S S3 1 0.78981200 0.16017100 0.78981200 1
S S4 1 0.16017100 0.78981200 0.78981200 1
S S5 1 0.78981200 0.78981200 0.16017100 1
S S6 1 0.71019100 0.28980900 0.00000000 1
S S7 1 0.28980900 0.00000000 0.71019100 1
S S8 1 0.00000000 0.71019100 0.28980900 1
S S9 1 0.28980900 0.71019100 0.00000000 1
S S10 1 0.71019100 0.00000000 0.28980900 1
S S11 1 0.00000000 0.28980900 0.71019100 1
S S12 1 0.37975800 0.37975800 0.37975800 1
S S13 1 0.62024200 0.62024200 0.62024200 1
S S14 1 0.83982900 0.21018800 0.21018800 1
| null | Description: formula is CS14 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17042613
_cell_length_b 5.17042613
_cell_length_c 5.17042613
_cell_angle_alpha 133.18787282
_cell_angle_beta 133.18787282
_cell_angle_gamma 68.35925872
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAg3
_chemical_formula_sum 'Mg1 Ag3'
_cell_volume 72.17862911
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 1 0.50000000 0.50000000 0.00000000 1
Ag Ag2 1 0.75000000 0.25000000 0.50000000 1
Ag Ag3 1 0.25000000 0.75000000 0.50000000 1
| null | Description: formula is MgAg3 e_above_hull is 0.0016238862499999 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_NdTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84210100
_cell_length_b 4.84210100
_cell_length_c 4.84210100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTl3
_chemical_formula_sum 'Nd1 Tl3'
_cell_volume 113.52761966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1
Tl Tl3 1 0.00000000 0.50000000 0.50000000 1
| null | Description: formula is NdTl3 e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_U2Cu3NiGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05362500
_cell_length_b 4.05362500
_cell_length_c 10.26771200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Cu3NiGe4
_chemical_formula_sum 'U2 Cu3 Ni1 Ge4'
_cell_volume 168.71776670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.00000000 0.75231800 1
U U1 1 0.00000000 0.50000000 0.24768200 1
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1
Ge Ge6 1 0.00000000 0.50000000 0.87452200 1
Ge Ge7 1 0.50000000 0.00000000 0.36740200 1
Ge Ge8 1 0.50000000 0.00000000 0.12547800 1
Ge Ge9 1 0.00000000 0.50000000 0.63259800 1
| null | Description: formula is U2Cu3NiGe4 e_above_hull is 0.0072213414999939 and spacegroup is 115. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81624200
_cell_length_b 3.81624200
_cell_length_c 5.41575500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPaO4
_chemical_formula_sum 'Tb1 Pa1 O4'
_cell_volume 78.87344735
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.00000000 0.73876900 1
O O3 1 0.00000000 0.50000000 0.26123100 1
O O4 1 0.50000000 0.00000000 0.26123100 1
O O5 1 0.00000000 0.50000000 0.73876900 1
| null | Description: formula is TbPaO4 e_above_hull is 0.0018284875000009 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li5Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86376912
_cell_length_b 5.86376912
_cell_length_c 5.86376891
_cell_angle_alpha 59.87198566
_cell_angle_beta 59.87198566
_cell_angle_gamma 59.87199196
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn3O8
_chemical_formula_sum 'Li5 Mn3 O8'
_cell_volume 142.15176196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Li Li3 1 0.50000000 0.00000000 0.50000000 1
Li Li4 1 0.50000000 0.50000000 0.50000000 1
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1
Mn Mn6 1 0.00000000 0.00000000 0.50000000 1
Mn Mn7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.77804300 0.25024300 0.25024300 1
O O9 1 0.25024300 0.25024300 0.77804300 1
O O10 1 0.75443300 0.75443300 0.75443300 1
O O11 1 0.25024300 0.77804300 0.25024300 1
O O12 1 0.22195700 0.74975700 0.74975700 1
O O13 1 0.74975700 0.74975700 0.22195700 1
O O14 1 0.24556700 0.24556700 0.24556700 1
O O15 1 0.74975700 0.22195700 0.74975700 1
| null | Description: formula is Li5Mn3O8 e_above_hull is 0.0567373103125001 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb2ScTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86384906
_cell_length_b 7.86384906
_cell_length_c 7.86384906
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ScTlCl6
_chemical_formula_sum 'Rb2 Sc1 Tl1 Cl6'
_cell_volume 343.86700807
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.77530600 0.22469400 0.22469400 1
Cl Cl5 1 0.22469400 0.22469400 0.77530600 1
Cl Cl6 1 0.22469400 0.77530600 0.77530600 1
Cl Cl7 1 0.22469400 0.77530600 0.22469400 1
Cl Cl8 1 0.77530600 0.22469400 0.77530600 1
Cl Cl9 1 0.77530600 0.77530600 0.22469400 1
| null | Description: formula is Rb2ScTlCl6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaTaGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70294193
_cell_length_b 5.70294193
_cell_length_c 7.51781803
_cell_angle_alpha 74.72168183
_cell_angle_beta 74.72168183
_cell_angle_gamma 104.05273861
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTaGeO5
_chemical_formula_sum 'Na2 Ta2 Ge2 O10'
_cell_volume 214.33683769
_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 0.67590400 0.32409600 0.25000000 1
Na Na1 1 0.32409600 0.67590400 0.75000000 1
Ta Ta2 1 0.00000000 0.00000000 0.50000000 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
Ge Ge4 1 0.68006000 0.31994000 0.75000000 1
Ge Ge5 1 0.31994000 0.68006000 0.25000000 1
O O6 1 0.06343400 0.93656600 0.75000000 1
O O7 1 0.93656600 0.06343400 0.25000000 1
O O8 1 0.29741300 0.88097800 0.39356500 1
O O9 1 0.11902200 0.70258700 0.10643500 1
O O10 1 0.70258700 0.11902200 0.60643500 1
O O11 1 0.88097800 0.29741300 0.89356500 1
O O12 1 0.75460200 0.64014500 0.59502400 1
O O13 1 0.35985500 0.24539800 0.90497600 1
O O14 1 0.24539800 0.35985500 0.40497600 1
O O15 1 0.64014500 0.75460200 0.09502400 1
| null | Description: formula is NaTaGeO5 e_above_hull is 0.0 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_MnZnPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55340480
_cell_length_b 6.98104989
_cell_length_c 8.29658276
_cell_angle_alpha 89.99807947
_cell_angle_beta 41.69475634
_cell_angle_gamma 72.20489370
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnPO5
_chemical_formula_sum 'Mn2 Zn2 P2 O10'
_cell_volume 190.03203430
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.49944700 0.48609700 0.99475600 1
Mn Mn1 1 0.49946700 0.98622200 0.99643000 1
Zn Zn2 1 0.50223300 0.23012300 0.68002400 1
Zn Zn3 1 0.50302900 0.73010700 0.30794300 1
P P4 1 0.49847500 0.23617600 0.35745100 1
P P5 1 0.49792500 0.73626900 0.63504800 1
O O6 1 0.46137500 0.06508100 0.26931800 1
O O7 1 0.53537800 0.40875000 0.23348300 1
O O8 1 0.53556900 0.90851100 0.72203100 1
O O9 1 0.45903900 0.56528200 0.76090700 1
O O10 1 0.86192400 0.63138400 0.32972400 1
O O11 1 0.13639600 0.84020100 0.69133500 1
O O12 1 0.13635500 0.33999600 0.66258500 1
O O13 1 0.86203700 0.13116100 0.29932800 1
O O14 1 0.49914200 0.73589500 0.08116300 1
O O15 1 0.49894000 0.23587400 0.91048800 1
| null | Description: formula is MnZnPO5 e_above_hull is 0.0286042506250057 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_PmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14415300
_cell_length_b 4.14415300
_cell_length_c 8.54948900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmSe2
_chemical_formula_sum 'Pm2 Se4'
_cell_volume 146.82895903
_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
Pm Pm0 1 0.00000000 0.50000000 0.72569800 1
Pm Pm1 1 0.50000000 0.00000000 0.27430200 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.00000000 0.50000000 0.36791400 1
Se Se5 1 0.50000000 0.00000000 0.63208600 1
| null | Description: formula is PmSe2 e_above_hull is 0.0166416725000004 and spacegroup is 129. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sc2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02895191
_cell_length_b 5.02895191
_cell_length_c 5.02895191
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CdIn
_chemical_formula_sum 'Sc2 Cd1 In1'
_cell_volume 89.93266246
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Sc2CdIn e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ta7Co6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95215832
_cell_length_b 4.95215832
_cell_length_c 9.18149202
_cell_angle_alpha 74.35468016
_cell_angle_beta 74.35468016
_cell_angle_gamma 59.99999574
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta7Co6
_chemical_formula_sum 'Ta7 Co6'
_cell_volume 185.30357389
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Ta Ta1 1 0.16683600 0.16683600 0.49949200 1
Ta Ta2 1 0.83316400 0.83316400 0.50050800 1
Ta Ta3 1 0.34569800 0.34569800 0.96290600 1
Ta Ta4 1 0.65430200 0.65430200 0.03709400 1
Ta Ta5 1 0.45086100 0.45086100 0.64741600 1
Ta Ta6 1 0.54913900 0.54913900 0.35258400 1
Co Co7 1 0.58130300 0.09298900 0.23271800 1
Co Co8 1 0.09298900 0.09298900 0.23271800 1
Co Co9 1 0.09298900 0.58130300 0.23271800 1
Co Co10 1 0.41869700 0.90701100 0.76728200 1
Co Co11 1 0.90701100 0.90701100 0.76728200 1
Co Co12 1 0.90701100 0.41869700 0.76728200 1
| null | Description: formula is Ta7Co6 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_PrPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17308007
_cell_length_b 5.17308007
_cell_length_c 5.17308007
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPbAu2
_chemical_formula_sum 'Pr1 Pb1 Au2'
_cell_volume 97.88870990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 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 PrPbAu2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_KLaTa2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.33815099
_cell_length_b 11.33815099
_cell_length_c 3.90947100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.08147262
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLaTa2O7
_chemical_formula_sum 'K1 La1 Ta2 O7'
_cell_volume 171.21967981
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76506400 0.23493600 0.00000000 1
La La1 1 0.00106400 0.99893600 0.00000000 1
Ta Ta2 1 0.60360400 0.39639600 0.50000000 1
Ta Ta3 1 0.39753100 0.60246900 0.50000000 1
O O4 1 0.58317000 0.41683000 0.00000000 1
O O5 1 0.41605200 0.58394800 0.00000000 1
O O6 1 0.68373900 0.31626100 0.50000000 1
O O7 1 0.31640600 0.68359400 0.50000000 1
O O8 1 0.91521400 0.08478600 0.50000000 1
O O9 1 0.08368500 0.91631500 0.50000000 1
O O10 1 0.49947200 0.50052800 0.50000000 1
| null | Description: formula is KLaTa2O7 e_above_hull is 0.0381711515909071 and spacegroup is 38. Generate the CIF file for this compound. |
# generated using pymatgen
data_SmMg3Ni8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91253244
_cell_length_b 4.91253244
_cell_length_c 8.48400901
_cell_angle_alpha 73.17094852
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMg3Ni8
_chemical_formula_sum 'Sm1 Mg3 Ni8'
_cell_volume 167.11203098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99965700 0.99931400 0.00102900 1
Mg Mg1 1 0.50056800 0.00113500 0.49829700 1
Mg Mg2 1 0.87080600 0.74161300 0.38758100 1
Mg Mg3 1 0.38033600 0.76067200 0.85899200 1
Ni Ni4 1 0.43561200 0.36944900 0.19493900 1
Ni Ni5 1 0.93724800 0.38095800 0.68179500 1
Ni Ni6 1 0.43561200 0.87122500 0.19493900 1
Ni Ni7 1 0.93724800 0.87449500 0.68179500 1
Ni Ni8 1 0.18733900 0.37467800 0.43798300 1
Ni Ni9 1 0.68802800 0.37605600 0.93591600 1
Ni Ni10 1 0.93383600 0.36944900 0.19493900 1
Ni Ni11 1 0.44371000 0.38095800 0.68179500 1
| null | Description: formula is SmMg3Ni8 e_above_hull is 0.0 and spacegroup is 160. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaMg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06448500
_cell_length_b 5.07723617
_cell_length_c 11.78840450
_cell_angle_alpha 102.09160934
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.91696351
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg(CO3)2
_chemical_formula_sum 'Ba2 Mg2 C4 O12'
_cell_volume 254.94251468
_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 0.22708300 0.00000000 0.75000000 1
Ba Ba1 1 0.77291700 0.00000000 0.25000000 1
Mg Mg2 1 0.00000000 0.50000000 0.00000000 1
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1
C C4 1 0.83837900 0.22908200 0.60830800 1
C C5 1 0.60929700 0.77091800 0.89169200 1
C C6 1 0.16162100 0.77091800 0.39169200 1
C C7 1 0.39070300 0.22908200 0.10830800 1
O O8 1 0.87243100 0.63667000 0.40212000 1
O O9 1 0.23576100 0.36333000 0.09788000 1
O O10 1 0.12756900 0.36333000 0.59788000 1
O O11 1 0.76423900 0.63667000 0.90212000 1
O O12 1 0.74724600 0.06262600 0.88602700 1
O O13 1 0.68462000 0.93737400 0.61397300 1
O O14 1 0.25275400 0.93737400 0.11397300 1
O O15 1 0.31538000 0.06262600 0.38602700 1
O O16 1 0.70075200 0.39109100 0.62313100 1
O O17 1 0.30966100 0.60890900 0.87686900 1
O O18 1 0.29924800 0.60890900 0.37686900 1
O O19 1 0.69033900 0.39109100 0.12313100 1
| null | Description: formula is BaMg(CO3)2 e_above_hull is 0.0071726080000003 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.78008947
_cell_length_b 12.78008947
_cell_length_c 12.78008945
_cell_angle_alpha 13.90859424
_cell_angle_beta 13.90859424
_cell_angle_gamma 13.90859094
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC
_chemical_formula_sum 'Si5 C5'
_cell_volume 104.96228182
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91665800 0.91665800 0.91665800 1
Si Si1 1 0.65000900 0.65000900 0.65000900 1
Si Si2 1 0.45004500 0.45004500 0.45004500 1
Si Si3 1 0.18340500 0.18340500 0.18340500 1
Si Si4 1 0.05004200 0.05004200 0.05004200 1
C C5 1 0.86664500 0.86664500 0.86664500 1
C C6 1 0.59985200 0.59985200 0.59985200 1
C C7 1 0.39989600 0.39989600 0.39989600 1
C C8 1 0.13340100 0.13340100 0.13340100 1
C C9 1 0.00004800 0.00004800 0.00004800 1
| null | Description: formula is SiC e_above_hull is 0.0030098184999998 and spacegroup is 160. Generate the CIF file for this compound. |
# generated using pymatgen
data_Dy(CuS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42979941
_cell_length_b 7.42979941
_cell_length_c 7.42979949
_cell_angle_alpha 53.40710426
_cell_angle_beta 53.40710426
_cell_angle_gamma 53.40711237
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(CuS)3
_chemical_formula_sum 'Dy2 Cu6 S6'
_cell_volume 245.25791302
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.83350100 0.83350100 0.83350100 1
Dy Dy1 1 0.16649900 0.16649900 0.16649900 1
Cu Cu2 1 0.96080300 0.62304600 0.28450500 1
Cu Cu3 1 0.28450500 0.96080300 0.62304600 1
Cu Cu4 1 0.62304600 0.28450500 0.96080300 1
Cu Cu5 1 0.37695400 0.71549500 0.03919700 1
Cu Cu6 1 0.71549500 0.03919700 0.37695400 1
Cu Cu7 1 0.03919700 0.37695400 0.71549500 1
S S8 1 0.74879300 0.41708500 0.08294200 1
S S9 1 0.41708500 0.08294200 0.74879300 1
S S10 1 0.08294200 0.74879300 0.41708500 1
S S11 1 0.91705800 0.25120700 0.58291500 1
S S12 1 0.58291500 0.91705800 0.25120700 1
S S13 1 0.25120700 0.58291500 0.91705800 1
| null | Description: formula is Dy(CuS)3 e_above_hull is 0.0 and spacegroup is 148. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rh2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26003000
_cell_length_b 5.45300100
_cell_length_c 7.37585000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rh2O3
_chemical_formula_sum 'Rh8 O12'
_cell_volume 211.56112828
_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
Rh Rh0 1 0.74968200 0.03009200 0.10731300 1
Rh Rh1 1 0.74968200 0.46990800 0.89268700 1
Rh Rh2 1 0.75031800 0.53009200 0.39268700 1
Rh Rh3 1 0.75031800 0.96990800 0.60731300 1
Rh Rh4 1 0.25031800 0.96990800 0.89268700 1
Rh Rh5 1 0.25031800 0.53009200 0.10731300 1
Rh Rh6 1 0.24968200 0.46990800 0.60731300 1
Rh Rh7 1 0.24968200 0.03009200 0.39268700 1
O O8 1 0.05012000 0.25000000 0.00000000 1
O O9 1 0.44988000 0.75000000 0.50000000 1
O O10 1 0.94988000 0.75000000 0.00000000 1
O O11 1 0.55012000 0.25000000 0.50000000 1
O O12 1 0.60722300 0.11204600 0.84891300 1
O O13 1 0.60722300 0.38795400 0.15108700 1
O O14 1 0.89277700 0.61204600 0.65108700 1
O O15 1 0.89277700 0.88795400 0.34891300 1
O O16 1 0.39277700 0.88795400 0.15108700 1
O O17 1 0.39277700 0.61204600 0.84891300 1
O O18 1 0.10722300 0.38795400 0.34891300 1
O O19 1 0.10722300 0.11204600 0.65108700 1
| null | Description: formula is Rh2O3 e_above_hull is 0.0256380119999981 and spacegroup is 60. Generate the CIF file for this compound. |
# generated using pymatgen
data_VCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99173671
_cell_length_b 4.99173671
_cell_length_c 4.00930700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000935
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCo3
_chemical_formula_sum 'V2 Co6'
_cell_volume 86.51735683
_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 0.25000000 1
V V1 1 0.66666700 0.33333300 0.75000000 1
Co Co2 1 0.83679900 0.16320100 0.25000000 1
Co Co3 1 0.83679900 0.67359800 0.25000000 1
Co Co4 1 0.32640200 0.16320100 0.25000000 1
Co Co5 1 0.16320100 0.83679900 0.75000000 1
Co Co6 1 0.16320100 0.32640200 0.75000000 1
Co Co7 1 0.67359800 0.83679900 0.75000000 1
| null | Description: formula is VCo3 e_above_hull is 0.006813089583332 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaH2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19655278
_cell_length_b 5.19655278
_cell_length_c 2.85020200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.29636284
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaH2Pd3
_chemical_formula_sum 'Na1 H2 Pd3'
_cell_volume 70.69228263
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1
H H1 1 0.21420700 0.78579300 0.00000000 1
H H2 1 0.78579300 0.21420700 0.00000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
Pd Pd4 1 0.50000000 0.00000000 0.50000000 1
Pd Pd5 1 0.00000000 0.50000000 0.50000000 1
| null | Description: formula is NaH2Pd3 e_above_hull is 0.0242989908333344 and spacegroup is 65. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbGd(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82996324
_cell_length_b 5.82996324
_cell_length_c 5.82996324
_cell_angle_alpha 105.97685019
_cell_angle_beta 105.97685019
_cell_angle_gamma 116.71174436
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGd(PO4)2
_chemical_formula_sum 'Tb1 Gd1 P2 O8'
_cell_volume 150.68816094
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.25000000 0.75000000 0.50000000 1
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 0.75000000 0.25000000 0.50000000 1
P P3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.90893300 0.58178400 0.67285100 1
O O5 1 0.48285700 0.65729500 0.82556200 1
O O6 1 0.83173300 0.65729500 0.17443800 1
O O7 1 0.90893300 0.23608200 0.32714900 1
O O8 1 0.34270500 0.16826700 0.82556200 1
O O9 1 0.76391800 0.09106700 0.67285100 1
O O10 1 0.41821600 0.09106700 0.32714900 1
O O11 1 0.34270500 0.51714300 0.17443800 1
| null | Description: formula is TbGd(PO4)2 e_above_hull is 0.0007421287500086 and spacegroup is 119. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaSrTbSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97640740
_cell_length_b 5.97650075
_cell_length_c 8.44359797
_cell_angle_alpha 90.22490450
_cell_angle_beta 89.80109724
_cell_angle_gamma 89.79608776
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrTbSbO6
_chemical_formula_sum 'Ba2 Sr2 Tb2 Sb2 O12'
_cell_volume 301.58239501
_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 0.99638308 0.01523152 0.24983743 1
Ba Ba1 1 0.00361692 0.98476848 0.75016257 1
Sr Sr2 1 0.50288786 0.52531184 0.25140313 1
Sr Sr3 1 0.49711214 0.47468816 0.74859687 1
Tb Tb4 1 0.50000000 0.00000000 -0.00000000 1
Tb Tb5 1 -0.00000000 0.50000000 0.50000000 1
Sb Sb6 1 -0.00000000 0.50000000 -0.00000000 1
Sb Sb7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.21297973 0.24154961 0.97161485 1
O O9 1 0.29518174 0.73416704 0.53184162 1
O O10 1 0.78702027 0.75845039 0.02838515 1
O O11 1 0.70481826 0.26583296 0.46815838 1
O O12 1 0.26252096 0.70770716 0.96561899 1
O O13 1 0.24183847 0.21396486 0.52400596 1
O O14 1 0.73747904 0.29229284 0.03438101 1
O O15 1 0.75816153 0.78603514 0.47599404 1
O O16 1 0.45275339 0.97715988 0.26442026 1
O O17 1 0.06581906 0.49975993 0.23500917 1
O O18 1 0.54724661 0.02284012 0.73557974 1
O O19 1 0.93418094 0.50024007 0.76499083 1
| null | Description: formula is BaSrTbSbO6 e_above_hull is 0.0 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_Dy2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85689021
_cell_length_b 4.85689021
_cell_length_c 4.85689021
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CuRu
_chemical_formula_sum 'Dy2 Cu1 Ru1'
_cell_volume 81.01395980
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Dy2CuRu e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_YbZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37309300
_cell_length_b 6.98836400
_cell_length_c 7.77784100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZnPd
_chemical_formula_sum 'Yb4 Zn4 Pd4'
_cell_volume 237.69677637
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.51635000 0.19272900 1
Yb Yb1 1 0.75000000 0.48365000 0.80727100 1
Yb Yb2 1 0.25000000 0.01635000 0.30727100 1
Yb Yb3 1 0.75000000 0.98365000 0.69272900 1
Zn Zn4 1 0.25000000 0.66194500 0.57380600 1
Zn Zn5 1 0.75000000 0.33805500 0.42619400 1
Zn Zn6 1 0.25000000 0.16194500 0.92619400 1
Zn Zn7 1 0.75000000 0.83805500 0.07380600 1
Pd Pd8 1 0.75000000 0.71823200 0.39260500 1
Pd Pd9 1 0.25000000 0.28176800 0.60739500 1
Pd Pd10 1 0.75000000 0.21823200 0.10739500 1
Pd Pd11 1 0.25000000 0.78176800 0.89260500 1
| null | Description: formula is YbZnPd e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2UHg2Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37681400
_cell_length_b 10.45064700
_cell_length_c 16.92049871
_cell_angle_alpha 65.43373524
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2UHg2Se5
_chemical_formula_sum 'Cs4 U2 Hg4 Se10'
_cell_volume 703.89533175
_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 0.68647300 0.76937800 0.94582600 1
Cs Cs1 1 0.68647300 0.23062200 0.55417400 1
Cs Cs2 1 0.31352700 0.76937800 0.44582600 1
Cs Cs3 1 0.31352700 0.23062200 0.05417400 1
U U4 1 0.79455600 0.50000000 0.75000000 1
U U5 1 0.20544400 0.50000000 0.25000000 1
Hg Hg6 1 0.37260100 0.82985800 0.70279300 1
Hg Hg7 1 0.37260100 0.17014200 0.79720700 1
Hg Hg8 1 0.62739900 0.82985800 0.20279300 1
Hg Hg9 1 0.62739900 0.17014200 0.29720700 1
Se Se10 1 0.81919700 0.21785600 0.88230300 1
Se Se11 1 0.70438300 0.55376900 0.34342000 1
Se Se12 1 0.29561700 0.44623100 0.65658000 1
Se Se13 1 0.18080300 0.78214400 0.11769700 1
Se Se14 1 0.18080300 0.21785600 0.38230300 1
Se Se15 1 0.70438300 0.44623100 0.15658000 1
Se Se16 1 0.08003200 0.00000000 0.75000000 1
Se Se17 1 0.29561700 0.55376900 0.84342000 1
Se Se18 1 0.81919700 0.78214400 0.61769700 1
Se Se19 1 0.91996800 0.00000000 0.25000000 1
| null | Description: formula is Cs2UHg2Se5 e_above_hull is 0.0 and spacegroup is 13. Generate the CIF file for this compound. |
Subsets and Splits