output
stringlengths 692
1.73k
⌀ | instruction
float64 | input
stringlengths 102
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|---|---|---|
# generated using pymatgen
data_ZrP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52656500
_cell_length_b 6.51519400
_cell_length_c 8.82210100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrP2
_chemical_formula_sum 'Zr4 P8'
_cell_volume 202.69884335
_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 0.27963300 0.83690400 1
Zr Zr1 1 0.75000000 0.72036700 0.16309600 1
Zr Zr2 1 0.25000000 0.77963300 0.66309600 1
Zr Zr3 1 0.75000000 0.22036700 0.33690400 1
P P4 1 0.25000000 0.90348000 0.35645900 1
P P5 1 0.75000000 0.09652000 0.64354100 1
P P6 1 0.25000000 0.40348000 0.14354100 1
P P7 1 0.75000000 0.59652000 0.85645900 1
P P8 1 0.75000000 0.61026800 0.46084000 1
P P9 1 0.25000000 0.38973200 0.53916000 1
P P10 1 0.75000000 0.11026800 0.03916000 1
P P11 1 0.25000000 0.88973200 0.96084000 1
| null |
Description: formula is ZrP2 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ho4Zr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36468927
_cell_length_b 6.40438227
_cell_length_c 6.57656115
_cell_angle_alpha 99.85718150
_cell_angle_beta 98.52723842
_cell_angle_gamma 99.58451329
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho4Zr3O12
_chemical_formula_sum 'Ho4 Zr3 O12'
_cell_volume 256.08073331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38897900 0.69948800 0.86529200 1
Ho Ho1 1 0.69463100 0.86496600 0.39059600 1
Ho Ho2 1 0.61102100 0.30051200 0.13470800 1
Ho Ho3 1 0.30536900 0.13503400 0.60940400 1
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1
Zr Zr5 1 0.84910900 0.39651000 0.67169400 1
Zr Zr6 1 0.15089100 0.60349000 0.32830600 1
O O7 1 0.03058700 0.67779400 0.88769400 1
O O8 1 0.68500200 0.93098900 0.06119300 1
O O9 1 0.91956900 0.08358700 0.69262900 1
O O10 1 0.96941300 0.32220600 0.11230600 1
O O11 1 0.31499800 0.06901100 0.93880700 1
O O12 1 0.08043100 0.91641300 0.30737100 1
O O13 1 0.58656200 0.18745200 0.43313100 1
O O14 1 0.17320100 0.42893900 0.57255700 1
O O15 1 0.41443300 0.58095000 0.17897300 1
O O16 1 0.41343800 0.81254800 0.56686900 1
O O17 1 0.82679900 0.57106100 0.42744300 1
O O18 1 0.58556700 0.41905000 0.82102700 1
| null |
Description: formula is Ho4Zr3O12 e_above_hull is 0.0 and spacegroup is 2. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ho2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15521431
_cell_length_b 5.15521431
_cell_length_c 5.15521431
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2ZnHg
_chemical_formula_sum 'Ho2 Zn1 Hg1'
_cell_volume 96.87800259
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
| null |
Description: formula is Ho2ZnHg e_above_hull is 0.0178138674999996 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Li2Ti2Mn3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04717500
_cell_length_b 5.16560019
_cell_length_c 7.71622930
_cell_angle_alpha 75.46590387
_cell_angle_beta 75.80920670
_cell_angle_gamma 81.24603390
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Ti2Mn3O10
_chemical_formula_sum 'Li2 Ti2 Mn3 O10'
_cell_volume 187.91154000
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51187200 0.76018000 0.40713600 1
Li Li1 1 0.48812800 0.23982000 0.59286400 1
Ti Ti2 1 0.01391100 0.87026400 0.68144200 1
Ti Ti3 1 0.98608900 0.12973600 0.31855800 1
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1
Mn Mn5 1 0.98707200 0.30983800 0.89268300 1
Mn Mn6 1 0.01292800 0.69016200 0.10731700 1
O O7 1 0.22012300 0.97714600 0.86059700 1
O O8 1 0.79413100 0.65345000 0.93747900 1
O O9 1 0.77005600 0.91408900 0.52189700 1
O O10 1 0.26114200 0.81331500 0.21534900 1
O O11 1 0.20300200 0.54306300 0.66917500 1
O O12 1 0.79699800 0.45693700 0.33082500 1
O O13 1 0.73885800 0.18668500 0.78465100 1
O O14 1 0.22994400 0.08591100 0.47810300 1
O O15 1 0.20586900 0.34655000 0.06252100 1
O O16 1 0.77987700 0.02285400 0.13940300 1
| null |
Description: formula is Li2Ti2Mn3O10 e_above_hull is 0.0753690977124144 and spacegroup is 2. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ti8C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.51483639
_cell_length_b 19.51483639
_cell_length_c 19.51483613
_cell_angle_alpha 9.09512001
_cell_angle_beta 9.09512001
_cell_angle_gamma 9.09512118
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti8C5
_chemical_formula_sum 'Ti8 C5'
_cell_volume 161.15994173
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31292800 0.31292800 0.31292800 1
Ti Ti1 1 0.56114100 0.56114100 0.56114100 1
Ti Ti2 1 0.06150600 0.06150600 0.06150600 1
Ti Ti3 1 0.81133700 0.81133700 0.81133700 1
Ti Ti4 1 0.93849400 0.93849400 0.93849400 1
Ti Ti5 1 0.18866300 0.18866300 0.18866300 1
Ti Ti6 1 0.68707200 0.68707200 0.68707200 1
Ti Ti7 1 0.43885900 0.43885900 0.43885900 1
C C8 1 0.62323200 0.62323200 0.62323200 1
C C9 1 0.87497200 0.87497200 0.87497200 1
C C10 1 0.37676800 0.37676800 0.37676800 1
C C11 1 0.12502800 0.12502800 0.12502800 1
C C12 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is Ti8C5 e_above_hull is 0.0281046246153842 and spacegroup is 166. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Sm2NiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78638400
_cell_length_b 5.38883400
_cell_length_c 9.42088000
_cell_angle_alpha 55.46220148
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2NiRuO6
_chemical_formula_sum 'Sm4 Ni2 Ru2 O12'
_cell_volume 241.98597345
_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
Sm Sm0 1 0.42864900 0.22885200 0.74916900 1
Sm Sm1 1 0.57135100 0.77114800 0.25083100 1
Sm Sm2 1 0.92864900 0.77114800 0.75083100 1
Sm Sm3 1 0.07135100 0.22885200 0.24916900 1
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1
Ru Ru6 1 0.00000000 0.00000000 0.00000000 1
Ru Ru7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.03654100 0.35535200 0.75380100 1
O O9 1 0.96345900 0.64464800 0.24619900 1
O O10 1 0.53654100 0.64464800 0.74619900 1
O O11 1 0.46345900 0.35535200 0.25380100 1
O O12 1 0.70203100 0.86900900 0.94228900 1
O O13 1 0.29796900 0.13099100 0.05771100 1
O O14 1 0.20203100 0.13099100 0.55771100 1
O O15 1 0.79796900 0.86900900 0.44228900 1
O O16 1 0.19371800 0.74761300 0.94821000 1
O O17 1 0.80628200 0.25238700 0.05179000 1
O O18 1 0.69371800 0.25238700 0.55179000 1
O O19 1 0.30628200 0.74761300 0.44821000 1
| null |
Description: formula is Sm2NiRuO6 e_above_hull is 0.0042331051249959 and spacegroup is 14. Generate the CIF file for this compound.
|
# generated using pymatgen
data_DyLuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00927172
_cell_length_b 5.00927172
_cell_length_c 5.00927172
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLuZn2
_chemical_formula_sum 'Dy1 Lu1 Zn2'
_cell_volume 88.88096706
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
| null |
Description: formula is DyLuZn2 e_above_hull is 0.0012679349999999 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_NbAlFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19870107
_cell_length_b 4.19870107
_cell_length_c 4.19870107
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAlFe2
_chemical_formula_sum 'Nb1 Al1 Fe2'
_cell_volume 52.33953622
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Fe Fe2 1 0.25000000 0.25000000 0.25000000 1
Fe Fe3 1 0.75000000 0.75000000 0.75000000 1
| null |
Description: formula is NbAlFe2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_TbB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82374975
_cell_length_b 5.82374975
_cell_length_c 5.82374975
_cell_angle_alpha 141.78009596
_cell_angle_beta 141.78009596
_cell_angle_gamma 55.16018613
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbB2Rh2C
_chemical_formula_sum 'Tb1 B2 Rh2 C1'
_cell_volume 75.05681374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
B B1 1 0.35512400 0.35512400 0.00000000 1
B B2 1 0.64487600 0.64487600 0.00000000 1
Rh Rh3 1 0.25000000 0.75000000 0.50000000 1
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1
C C5 1 0.50000000 0.50000000 0.00000000 1
| null |
Description: formula is TbB2Rh2C e_above_hull is 0.0104942894444386 and spacegroup is 139. Generate the CIF file for this compound.
|
# generated using pymatgen
data_LuRu3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13115300
_cell_length_b 4.13115300
_cell_length_c 4.13115300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuRu3C
_chemical_formula_sum 'Lu1 Ru3 C1'
_cell_volume 70.50401329
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.50000000 0.50000000 1
Ru Ru1 1 0.50000000 0.00000000 0.00000000 1
Ru Ru2 1 0.00000000 0.50000000 0.00000000 1
Ru Ru3 1 0.00000000 0.00000000 0.50000000 1
C C4 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is LuRu3C e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Mg5(HO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04730205
_cell_length_b 3.04730205
_cell_length_c 14.81210100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000103
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5(HO3)2
_chemical_formula_sum 'Mg5 H2 O6'
_cell_volume 119.11824847
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.66876200 1
Mg Mg1 1 0.33333300 0.66666700 0.33123800 1
Mg Mg2 1 0.33333300 0.66666700 0.83460600 1
Mg Mg3 1 0.66666700 0.33333300 0.16539400 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
H H5 1 0.33333300 0.66666700 0.53120500 1
H H6 1 0.66666700 0.33333300 0.46879500 1
O O7 1 0.33333300 0.66666700 0.08272000 1
O O8 1 0.66666700 0.33333300 0.91728000 1
O O9 1 0.00000000 0.00000000 0.24819100 1
O O10 1 0.66666700 0.33333300 0.40344400 1
O O11 1 0.33333300 0.66666700 0.59655600 1
O O12 1 0.00000000 0.00000000 0.75180900 1
| null |
Description: formula is Mg5(HO3)2 e_above_hull is 0.0150813484615399 and spacegroup is 164. Generate the CIF file for this compound.
|
# generated using pymatgen
data_TmAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10294500
_cell_length_b 6.96928800
_cell_length_c 7.91659500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAsPd
_chemical_formula_sum 'Tm4 As4 Pd4'
_cell_volume 226.37190977
_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
Tm Tm0 1 0.25000000 0.53121300 0.30933500 1
Tm Tm1 1 0.25000000 0.03121300 0.19066500 1
Tm Tm2 1 0.75000000 0.46878700 0.69066500 1
Tm Tm3 1 0.75000000 0.96878700 0.80933500 1
As As4 1 0.25000000 0.24738800 0.87919700 1
As As5 1 0.25000000 0.74738800 0.62080300 1
As As6 1 0.75000000 0.75261200 0.12080300 1
As As7 1 0.75000000 0.25261200 0.37919700 1
Pd Pd8 1 0.25000000 0.64395300 0.93721800 1
Pd Pd9 1 0.25000000 0.14395300 0.56278200 1
Pd Pd10 1 0.75000000 0.35604700 0.06278200 1
Pd Pd11 1 0.75000000 0.85604700 0.43721800 1
| null |
Description: formula is TmAsPd e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Cs2RbTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91695389
_cell_length_b 6.91695389
_cell_length_c 6.91695389
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbTlF6
_chemical_formula_sum 'Cs2 Rb1 Tl1 F6'
_cell_volume 234.00742824
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.22536800 0.77463200 0.77463200 1
F F5 1 0.22536800 0.77463200 0.22536800 1
F F6 1 0.77463200 0.22536800 0.77463200 1
F F7 1 0.77463200 0.77463200 0.22536800 1
F F8 1 0.22536800 0.22536800 0.77463200 1
F F9 1 0.77463200 0.22536800 0.22536800 1
| null |
Description: formula is Cs2RbTlF6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_SrGeTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14922778
_cell_length_b 5.14922778
_cell_length_c 5.49372000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999713
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGeTeO6
_chemical_formula_sum 'Sr1 Ge1 Te1 O6'
_cell_volume 126.14829113
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.33333300 0.66666700 0.00000000 1
Ge Ge1 1 0.00000000 0.00000000 0.50000000 1
Te Te2 1 0.66666700 0.33333300 0.50000000 1
O O3 1 0.71590600 0.04554300 0.69943400 1
O O4 1 0.95445700 0.67036300 0.69943400 1
O O5 1 0.32963700 0.28409400 0.69943400 1
O O6 1 0.71590600 0.67036300 0.30056600 1
O O7 1 0.32963700 0.04554300 0.30056600 1
O O8 1 0.95445700 0.28409400 0.30056600 1
| null |
Description: formula is SrGeTeO6 e_above_hull is 0.0 and spacegroup is 149. Generate the CIF file for this compound.
|
# generated using pymatgen
data_TbNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64949862
_cell_length_b 4.64949862
_cell_length_c 4.64949862
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNbRu2
_chemical_formula_sum 'Tb1 Nb1 Ru2'
_cell_volume 71.07279099
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.75000000 0.75000000 0.75000000 1
Nb Nb1 1 0.25000000 0.25000000 0.25000000 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
| null |
Description: formula is TbNbRu2 e_above_hull is 0.0094874804427096 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_PuGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51088431
_cell_length_b 8.51088431
_cell_length_c 8.51088431
_cell_angle_alpha 152.53992083
_cell_angle_beta 152.53992083
_cell_angle_gamma 39.22535860
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuGe2
_chemical_formula_sum 'Pu2 Ge4'
_cell_volume 130.85685621
_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
Pu Pu0 1 0.25000000 0.75000000 0.50000000 1
Pu Pu1 1 0.50000000 0.50000000 0.00000000 1
Ge Ge2 1 0.82968300 0.32968300 0.50000000 1
Ge Ge3 1 0.07968300 0.07968300 0.00000000 1
Ge Ge4 1 0.67031700 0.17031700 0.50000000 1
Ge Ge5 1 0.92031700 0.92031700 0.00000000 1
| null |
Description: formula is PuGe2 e_above_hull is 0.0303504070833362 and spacegroup is 141. Generate the CIF file for this compound.
|
# generated using pymatgen
data_BaMoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68269301
_cell_length_b 7.68269301
_cell_length_c 7.68269301
_cell_angle_alpha 136.42271533
_cell_angle_beta 136.42271533
_cell_angle_gamma 63.32748340
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMoO4
_chemical_formula_sum 'Ba2 Mo2 O8'
_cell_volume 212.70670174
_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 0.75000000 0.25000000 0.50000000 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 0.25000000 0.75000000 0.50000000 1
Mo Mo3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.29364700 0.90764800 0.85446500 1
O O5 1 0.05318300 0.43918200 0.14553500 1
O O6 1 0.18918200 0.54364700 0.88599900 1
O O7 1 0.65764800 0.30318300 0.11400100 1
O O8 1 0.45635300 0.34235200 0.64553500 1
O O9 1 0.69681700 0.81081800 0.35446500 1
O O10 1 0.56081800 0.70635300 0.61400100 1
O O11 1 0.09235200 0.94681700 0.38599900 1
| null |
Description: formula is BaMoO4 e_above_hull is 0.0 and spacegroup is 88. Generate the CIF file for this compound.
|
# generated using pymatgen
data_TiNF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06200400
_cell_length_b 3.96438700
_cell_length_c 7.87082600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNF
_chemical_formula_sum 'Ti2 N2 F2'
_cell_volume 95.54371165
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.00000000 0.89591400 1
Ti Ti1 1 0.00000000 0.50000000 0.10408600 1
N N2 1 0.50000000 0.50000000 0.93931600 1
N N3 1 0.00000000 0.00000000 0.06068400 1
F F4 1 0.00000000 0.00000000 0.72462400 1
F F5 1 0.50000000 0.50000000 0.27537600 1
| null |
Description: formula is TiNF e_above_hull is 0.0224576387499979 and spacegroup is 59. Generate the CIF file for this compound.
|
# generated using pymatgen
data_K2NaAsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84941702
_cell_length_b 7.84941702
_cell_length_c 7.84941702
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaAsBr6
_chemical_formula_sum 'K2 Na1 As1 Br6'
_cell_volume 341.97724515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76048500 0.23951500 0.23951500 1
Br Br5 1 0.23951500 0.23951500 0.76048500 1
Br Br6 1 0.23951500 0.76048500 0.76048500 1
Br Br7 1 0.23951500 0.76048500 0.23951500 1
Br Br8 1 0.76048500 0.23951500 0.76048500 1
Br Br9 1 0.76048500 0.76048500 0.23951500 1
| null |
Description: formula is K2NaAsBr6 e_above_hull is 0.0458523775000005 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_LaFeSi2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84076570
_cell_length_b 5.84076570
_cell_length_c 5.84076570
_cell_angle_alpha 138.74830197
_cell_angle_beta 138.74830197
_cell_angle_gamma 59.75885055
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaFeSi2Rh
_chemical_formula_sum 'La1 Fe1 Si2 Rh1'
_cell_volume 85.75563739
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.25000000 0.75000000 0.50000000 1
Si Si2 1 0.63468900 0.63468900 0.00000000 1
Si Si3 1 0.36531100 0.36531100 0.00000000 1
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1
| null |
Description: formula is LaFeSi2Rh e_above_hull is 0.005221083000003 and spacegroup is 119. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Lu(FeSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41246732
_cell_length_b 5.41246732
_cell_length_c 8.93780600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999169
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(FeSn)6
_chemical_formula_sum 'Lu1 Fe6 Sn6'
_cell_volume 226.75254293
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.75526800 1
Fe Fe2 1 0.50000000 0.00000000 0.75526800 1
Fe Fe3 1 0.00000000 0.50000000 0.75526800 1
Fe Fe4 1 0.50000000 0.50000000 0.24473200 1
Fe Fe5 1 0.50000000 0.00000000 0.24473200 1
Fe Fe6 1 0.00000000 0.50000000 0.24473200 1
Sn Sn7 1 0.66666700 0.33333300 0.00000000 1
Sn Sn8 1 0.33333300 0.66666700 0.00000000 1
Sn Sn9 1 0.66666700 0.33333300 0.50000000 1
Sn Sn10 1 0.33333300 0.66666700 0.50000000 1
Sn Sn11 1 0.00000000 0.00000000 0.66361300 1
Sn Sn12 1 0.00000000 0.00000000 0.33638700 1
| null |
Description: formula is Lu(FeSn)6 e_above_hull is 0.0183021426923053 and spacegroup is 191. Generate the CIF file for this compound.
|
# generated using pymatgen
data_SbPtSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43156500
_cell_length_b 6.43156500
_cell_length_c 6.43156500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbPtSe
_chemical_formula_sum 'Sb4 Pt4 Se4'
_cell_volume 266.04186855
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.88025800 0.38025800 0.11974200 1
Sb Sb1 1 0.38025800 0.11974200 0.88025800 1
Sb Sb2 1 0.11974200 0.88025800 0.38025800 1
Sb Sb3 1 0.61974200 0.61974200 0.61974200 1
Pt Pt4 1 0.49812300 0.99812300 0.50187700 1
Pt Pt5 1 0.99812300 0.50187700 0.49812300 1
Pt Pt6 1 0.50187700 0.49812300 0.99812300 1
Pt Pt7 1 0.00187700 0.00187700 0.00187700 1
Se Se8 1 0.12261000 0.62261000 0.87739000 1
Se Se9 1 0.62261000 0.87739000 0.12261000 1
Se Se10 1 0.87739000 0.12261000 0.62261000 1
Se Se11 1 0.37739000 0.37739000 0.37739000 1
| null |
Description: formula is SbPtSe e_above_hull is 0.0 and spacegroup is 198. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ti2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38154050
_cell_length_b 4.38154050
_cell_length_c 4.38154050
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2RuRh
_chemical_formula_sum 'Ti2 Ru1 Rh1'
_cell_volume 59.47925134
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Ti Ti1 1 0.25000000 0.25000000 0.25000000 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
| null |
Description: formula is Ti2RuRh e_above_hull is 0.0164091575 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Hf2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39128079
_cell_length_b 5.39128079
_cell_length_c 5.39128079
_cell_angle_alpha 103.97029664
_cell_angle_beta 103.97029664
_cell_angle_gamma 121.14209715
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Ge
_chemical_formula_sum 'Hf4 Ge2'
_cell_volume 116.81361977
_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 0.15502000 0.34498000 0.50000000 1
Hf Hf1 1 0.34498000 0.84498000 0.18996000 1
Hf Hf2 1 0.84498000 0.65502000 0.50000000 1
Hf Hf3 1 0.65502000 0.15502000 0.81004000 1
Ge Ge4 1 0.25000000 0.25000000 0.00000000 1
Ge Ge5 1 0.75000000 0.75000000 0.00000000 1
| null |
Description: formula is Hf2Ge e_above_hull is 0.0 and spacegroup is 140. Generate the CIF file for this compound.
|
# generated using pymatgen
data_CaSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08188842
_cell_length_b 6.08188842
_cell_length_c 6.08188849
_cell_angle_alpha 54.51346515
_cell_angle_beta 54.51346515
_cell_angle_gamma 54.51345697
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnO3
_chemical_formula_sum 'Ca2 Sn2 O6'
_cell_volume 138.72827221
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.36273300 0.36273300 0.36273300 1
Ca Ca1 1 0.63726700 0.63726700 0.63726700 1
Sn Sn2 1 0.15425800 0.15425800 0.15425800 1
Sn Sn3 1 0.84574200 0.84574200 0.84574200 1
O O4 1 0.44370100 0.79155300 0.03581100 1
O O5 1 0.03581100 0.44370100 0.79155300 1
O O6 1 0.79155300 0.03581100 0.44370100 1
O O7 1 0.55629900 0.20844700 0.96418900 1
O O8 1 0.20844700 0.96418900 0.55629900 1
O O9 1 0.96418900 0.55629900 0.20844700 1
| null |
Description: formula is CaSnO3 e_above_hull is 0.0 and spacegroup is 148. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ce2ZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39463360
_cell_length_b 5.39463360
_cell_length_c 5.39463360
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2ZnPb
_chemical_formula_sum 'Ce2 Zn1 Pb1'
_cell_volume 111.01223875
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.75000000 0.75000000 0.75000000 1
Ce Ce1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1
| null |
Description: formula is Ce2ZnPb e_above_hull is 0.068752630833333 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Sr5(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02723700
_cell_length_b 6.20551051
_cell_length_c 8.57717302
_cell_angle_alpha 89.46776225
_cell_angle_beta 89.85294564
_cell_angle_gamma 89.91702256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5(BiO4)3
_chemical_formula_sum 'Sr5 Bi3 O12'
_cell_volume 320.78891003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.98127500 0.44852700 0.24221100 1
Sr Sr2 1 0.51215800 0.95227000 0.24576300 1
Sr Sr3 1 0.48784200 0.04773000 0.75423700 1
Sr Sr4 1 0.01872500 0.55147300 0.75778900 1
Bi Bi5 1 0.50000000 0.50000000 0.50000000 1
Bi Bi6 1 0.50000000 0.50000000 0.00000000 1
Bi Bi7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.88984500 0.95136600 0.72849100 1
O O9 1 0.79042400 0.71879200 0.43194000 1
O O10 1 0.78454300 0.68112500 0.04832900 1
O O11 1 0.71295100 0.21069000 0.44076000 1
O O12 1 0.67703900 0.21751800 0.05748900 1
O O13 1 0.61106400 0.45259800 0.74949200 1
O O14 1 0.38893600 0.54740200 0.25050800 1
O O15 1 0.32296100 0.78248200 0.94251100 1
O O16 1 0.28704900 0.78931000 0.55924000 1
O O17 1 0.21545700 0.31887500 0.95167100 1
O O18 1 0.20957600 0.28120800 0.56806000 1
O O19 1 0.11015500 0.04863400 0.27150900 1
| null |
Description: formula is Sr5(BiO4)3 e_above_hull is 0.0 and spacegroup is 2. Generate the CIF file for this compound.
|
# generated using pymatgen
data_MgInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99542374
_cell_length_b 4.99542374
_cell_length_c 4.99542374
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgInCu4
_chemical_formula_sum 'Mg1 In1 Cu4'
_cell_volume 88.14587676
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.37466000 0.37466000 0.37466000 1
Cu Cu3 1 0.87602000 0.37466000 0.37466000 1
Cu Cu4 1 0.37466000 0.87602000 0.37466000 1
Cu Cu5 1 0.37466000 0.37466000 0.87602000 1
| null |
Description: formula is MgInCu4 e_above_hull is 0.0 and spacegroup is 216. Generate the CIF file for this compound.
|
# generated using pymatgen
data_K2YCuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73418689
_cell_length_b 7.73418689
_cell_length_c 7.73418689
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2YCuBr6
_chemical_formula_sum 'K2 Y1 Cu1 Br6'
_cell_volume 327.13648996
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.74478400 0.74478400 0.25521600 1
Br Br5 1 0.74478400 0.25521600 0.25521600 1
Br Br6 1 0.25521600 0.25521600 0.74478400 1
Br Br7 1 0.74478400 0.25521600 0.74478400 1
Br Br8 1 0.25521600 0.74478400 0.25521600 1
Br Br9 1 0.25521600 0.74478400 0.74478400 1
| null |
Description: formula is K2YCuBr6 e_above_hull is 0.063105748249999 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_U2MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31151790
_cell_length_b 3.75140897
_cell_length_c 6.55246746
_cell_angle_alpha 106.62935580
_cell_angle_beta 104.64124698
_cell_angle_gamma 89.99981545
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2MnN3
_chemical_formula_sum 'U2 Mn1 N3'
_cell_volume 75.23311295
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35595300 0.35592300 0.71190600 1
U U1 1 0.64404700 0.64407700 0.28809400 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.16802000 0.16801600 0.33604100 1
N N4 1 0.83197900 0.83198400 0.66395900 1
N N5 1 0.00000000 0.50000000 0.00000000 1
| null |
Description: formula is U2MnN3 e_above_hull is 0.0 and spacegroup is 71. Generate the CIF file for this compound.
|
# generated using pymatgen
data_HoMg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21836178
_cell_length_b 5.21836178
_cell_length_c 5.21836178
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMg2Sc
_chemical_formula_sum 'Ho1 Mg2 Sc1'
_cell_volume 100.48183459
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is HoMg2Sc e_above_hull is 0.0109399112499994 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80522591
_cell_length_b 3.80522591
_cell_length_c 3.80522591
_cell_angle_alpha 107.68834408
_cell_angle_beta 107.68834408
_cell_angle_gamma 113.09902716
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
_chemical_formula_sum Ca1
_cell_volume 42.28660350
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is Ca e_above_hull is 0.0212177900000001 and spacegroup is 139. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Mo6OsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00238200
_cell_length_b 5.00238200
_cell_length_c 5.00238200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo6OsRu
_chemical_formula_sum 'Mo6 Os1 Ru1'
_cell_volume 125.17873512
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.50000000 0.74989600 0.00000000 1
Mo Mo1 1 0.25010400 0.00000000 0.50000000 1
Mo Mo2 1 0.00000000 0.50000000 0.74989600 1
Mo Mo3 1 0.50000000 0.25010400 0.00000000 1
Mo Mo4 1 0.74989600 0.00000000 0.50000000 1
Mo Mo5 1 0.00000000 0.50000000 0.25010400 1
Os Os6 1 0.50000000 0.50000000 0.50000000 1
Ru Ru7 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is Mo6OsRu e_above_hull is 0.0379125354166678 and spacegroup is 200. Generate the CIF file for this compound.
|
# generated using pymatgen
data_TiZnGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97420400
_cell_length_b 3.97420400
_cell_length_c 3.87673700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZnGa2
_chemical_formula_sum 'Ti1 Zn1 Ga2'
_cell_volume 61.23033725
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.50000000 0.50000000 0.00000000 1
Ga Ga2 1 0.00000000 0.50000000 0.50000000 1
Ga Ga3 1 0.50000000 0.00000000 0.50000000 1
| null |
Description: formula is TiZnGa2 e_above_hull is 0.0 and spacegroup is 123. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Tb2Co3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92304304
_cell_length_b 7.92304304
_cell_length_c 7.92304304
_cell_angle_alpha 138.98434489
_cell_angle_beta 105.44779533
_cell_angle_gamma 88.80297231
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Co3Si5
_chemical_formula_sum 'Tb4 Co6 Si10'
_cell_volume 301.59282845
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.86759800 0.13395300 0.73364500 1
Tb Tb1 1 0.13240200 0.86604700 0.26635500 1
Tb Tb2 1 0.40030700 0.63395300 0.76635500 1
Tb Tb3 1 0.59969300 0.36604700 0.23364500 1
Co Co4 1 0.00000000 0.25000000 0.25000000 1
Co Co5 1 0.00000000 0.75000000 0.75000000 1
Co Co6 1 0.25383800 0.36171400 0.89212400 1
Co Co7 1 0.74616200 0.63828600 0.10787600 1
Co Co8 1 0.46959000 0.86171400 0.60787600 1
Co Co9 1 0.53041000 0.13828600 0.39212400 1
Si Si10 1 0.50000000 0.25000000 0.75000000 1
Si Si11 1 0.50000000 0.75000000 0.25000000 1
Si Si12 1 0.22701400 0.47701400 0.25000000 1
Si Si13 1 0.77298600 0.02298600 0.25000000 1
Si Si14 1 0.77298600 0.52298600 0.75000000 1
Si Si15 1 0.22701400 0.97701400 0.75000000 1
Si Si16 1 0.05681300 0.39928200 0.65753100 1
Si Si17 1 0.94318700 0.60071800 0.34246900 1
Si Si18 1 0.74175000 0.89928200 0.84246900 1
Si Si19 1 0.25825000 0.10071800 0.15753100 1
| null |
Description: formula is Tb2Co3Si5 e_above_hull is 0.0025050184999999 and spacegroup is 72. Generate the CIF file for this compound.
|
# generated using pymatgen
data_LuAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33359331
_cell_length_b 5.33359331
_cell_length_c 6.86459600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.64123448
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAl2Ni
_chemical_formula_sum 'Lu2 Al4 Ni2'
_cell_volume 136.52887110
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.56401600 0.43598400 0.25000000 1
Lu Lu1 1 0.43598400 0.56401600 0.75000000 1
Al Al2 1 0.84879700 0.15120300 0.05382600 1
Al Al3 1 0.15120300 0.84879700 0.94617400 1
Al Al4 1 0.15120300 0.84879700 0.55382600 1
Al Al5 1 0.84879700 0.15120300 0.44617400 1
Ni Ni6 1 0.28499200 0.71500800 0.25000000 1
Ni Ni7 1 0.71500800 0.28499200 0.75000000 1
| null |
Description: formula is LuAl2Ni e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Sr2CoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64573484
_cell_length_b 9.81087245
_cell_length_c 5.67006749
_cell_angle_alpha 90.23915460
_cell_angle_beta 60.11654328
_cell_angle_gamma 106.67162780
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CoMoO6
_chemical_formula_sum 'Sr4 Co2 Mo2 O12'
_cell_volume 257.19252861
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25023600 0.37558400 0.87502000 1
Sr Sr1 1 0.25003000 0.87562300 0.37506200 1
Sr Sr2 1 0.74997000 0.12437800 0.62493800 1
Sr Sr3 1 0.74976400 0.62441700 0.12498000 1
Co Co4 1 0.00000000 0.50000000 0.50000000 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
Mo Mo6 1 0.49997800 0.24999000 0.25000800 1
Mo Mo7 1 0.50002200 0.75001000 0.74999200 1
O O8 1 0.25825600 0.12941400 0.61193600 1
O O9 1 0.25808600 0.62942900 0.11218200 1
O O10 1 0.25733100 0.12864600 0.12968500 1
O O11 1 0.25699200 0.62847000 0.62947400 1
O O12 1 0.74300800 0.37153000 0.37052700 1
O O13 1 0.74266800 0.87135400 0.87031500 1
O O14 1 0.74191500 0.37057100 0.88781900 1
O O15 1 0.74174500 0.87058500 0.38806400 1
O O16 1 0.25848800 0.37171300 0.36991000 1
O O17 1 0.25785700 0.87184600 0.87042100 1
O O18 1 0.74214300 0.12815500 0.12957800 1
O O19 1 0.74151200 0.62828700 0.63009100 1
| null |
Description: formula is Sr2CoMoO6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Li3Fe2(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58295400
_cell_length_b 5.69707365
_cell_length_c 6.23165968
_cell_angle_alpha 116.93651289
_cell_angle_beta 115.79939652
_cell_angle_gamma 89.91930217
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe2(CuO4)2
_chemical_formula_sum 'Li3 Fe2 Cu2 O8'
_cell_volume 154.28675417
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.50000000 0.50000000 0.00000000 1
Li Li2 1 0.00000000 0.50000000 0.50000000 1
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1
Fe Fe4 1 0.50000000 0.00000000 0.50000000 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
Cu Cu6 1 0.50000000 0.00000000 0.00000000 1
O O7 1 0.28632000 0.28243800 0.54815500 1
O O8 1 0.26081100 0.73453400 0.49150000 1
O O9 1 0.72177200 0.18630500 0.94378300 1
O O10 1 0.72814000 0.76299100 0.95534500 1
O O11 1 0.27186000 0.23700900 0.04465500 1
O O12 1 0.27822800 0.81369500 0.05621700 1
O O13 1 0.73918900 0.26546600 0.50850000 1
O O14 1 0.71368000 0.71756200 0.45184500 1
| null |
Description: formula is Li3Fe2(CuO4)2 e_above_hull is 0.0701051739333333 and spacegroup is 2. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Mg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89135600
_cell_length_b 4.89135600
_cell_length_c 4.89135600
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Pb
_chemical_formula_sum 'Mg2 Pb1'
_cell_volume 82.75091813
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1
Pb Pb2 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is Mg2Pb e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Rb2LiBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26018745
_cell_length_b 6.26018745
_cell_length_c 6.26018745
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiBiF6
_chemical_formula_sum 'Rb2 Li1 Bi1 F6'
_cell_volume 173.47904218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.25751400 0.25751400 0.74248600 1
F F5 1 0.25751400 0.74248600 0.74248600 1
F F6 1 0.74248600 0.74248600 0.25751400 1
F F7 1 0.25751400 0.74248600 0.25751400 1
F F8 1 0.74248600 0.25751400 0.74248600 1
F F9 1 0.74248600 0.25751400 0.25751400 1
| null |
Description: formula is Rb2LiBiF6 e_above_hull is 0.0115398215000004 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Al2CrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11322731
_cell_length_b 7.11322731
_cell_length_c 7.11322731
_cell_angle_alpha 120.50298341
_cell_angle_beta 119.24200488
_cell_angle_gamma 90.22444446
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2CrS4
_chemical_formula_sum 'Al4 Cr2 S8'
_cell_volume 254.94835666
_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 0.88096700 0.13096700 0.75000000 1
Al Al1 1 0.11903300 0.86903300 0.25000000 1
Al Al2 1 0.00000000 0.50000000 0.50000000 1
Al Al3 1 0.50000000 0.50000000 0.00000000 1
Cr Cr4 1 0.50000000 0.50000000 0.50000000 1
Cr Cr5 1 0.50000000 0.00000000 0.00000000 1
S S6 1 0.25511800 0.74129700 0.51382100 1
S S7 1 0.72747700 0.74129700 0.98617900 1
S S8 1 0.25679500 0.27147500 0.51468000 1
S S9 1 0.25679500 0.74211500 0.98532000 1
S S10 1 0.74320500 0.25788500 0.01468000 1
S S11 1 0.74320500 0.72852500 0.48532000 1
S S12 1 0.27252300 0.25870300 0.01382100 1
S S13 1 0.74488200 0.25870300 0.48617900 1
| null |
Description: formula is Al2CrS4 e_above_hull is 0.0527963764285646 and spacegroup is 74. Generate the CIF file for this compound.
|
# generated using pymatgen
data_TlCNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81263481
_cell_length_b 5.81263481
_cell_length_c 5.81263481
_cell_angle_alpha 113.98022560
_cell_angle_beta 113.86261713
_cell_angle_gamma 100.89639624
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCNO
_chemical_formula_sum 'Tl2 C2 N2 O2'
_cell_volume 148.69595111
_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
Tl Tl0 1 0.24386700 0.00000000 0.24386700 1
Tl Tl1 1 0.74386700 0.50000000 0.24386700 1
C C2 1 0.00230500 0.24754000 0.74984500 1
C C3 1 0.50230500 0.75246000 0.75476500 1
N N4 1 0.13779000 0.11470500 0.75249500 1
N N5 1 0.63779000 0.88529500 0.02308400 1
O O6 1 0.86603800 0.38520200 0.75124000 1
O O7 1 0.36603800 0.61479800 0.48083700 1
| null |
Description: formula is TlCNO e_above_hull is 0.0157931874999981 and spacegroup is 46. Generate the CIF file for this compound.
|
# generated using pymatgen
data_SmCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05890367
_cell_length_b 5.05890367
_cell_length_c 3.02532800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999570
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCo3B2
_chemical_formula_sum 'Sm1 Co3 B2'
_cell_volume 67.05264859
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.00000000 0.50000000 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.50000000 1
B B4 1 0.33333300 0.66666700 0.00000000 1
B B5 1 0.66666700 0.33333300 0.00000000 1
| null |
Description: formula is SmCo3B2 e_above_hull is 0.0086167536428503 and spacegroup is 191. Generate the CIF file for this compound.
|
# generated using pymatgen
data_CdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21592400
_cell_length_b 4.21592400
_cell_length_c 4.21592400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAu3
_chemical_formula_sum 'Cd1 Au3'
_cell_volume 74.93389715
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.00000000 0.50000000 0.50000000 1
Au Au2 1 0.50000000 0.00000000 0.50000000 1
Au Au3 1 0.50000000 0.50000000 0.00000000 1
| null |
Description: formula is CdAu3 e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound.
|
# generated using pymatgen
data_ZnPPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92879300
_cell_length_b 3.92879300
_cell_length_c 6.99563900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnPPt5
_chemical_formula_sum 'Zn1 P1 Pt5'
_cell_volume 107.98058722
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.00000000 1
P P1 1 0.00000000 0.00000000 0.50000000 1
Pt Pt2 1 0.00000000 0.50000000 0.29180600 1
Pt Pt3 1 0.00000000 0.50000000 0.70819400 1
Pt Pt4 1 0.50000000 0.00000000 0.29180600 1
Pt Pt5 1 0.50000000 0.00000000 0.70819400 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is ZnPPt5 e_above_hull is 0.0 and spacegroup is 123. Generate the CIF file for this compound.
|
# generated using pymatgen
data_AlFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96358685
_cell_length_b 4.96334870
_cell_length_c 9.49449421
_cell_angle_alpha 105.15160027
_cell_angle_beta 90.00137238
_cell_angle_gamma 119.99849084
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFeO3
_chemical_formula_sum 'Al4 Fe4 O12'
_cell_volume 193.12520974
_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
Al Al0 1 0.07576500 0.15154300 0.22732700 1
Al Al1 1 0.57576500 0.15154300 0.72732700 1
Al Al2 1 0.42423500 0.84845700 0.27267300 1
Al Al3 1 0.92423500 0.84845700 0.77267300 1
Fe Fe4 1 0.32114800 0.64233600 0.96349800 1
Fe Fe5 1 0.67885200 0.35766400 0.03650200 1
Fe Fe6 1 0.82114800 0.64233600 0.46349800 1
Fe Fe7 1 0.17885200 0.35766400 0.53650200 1
O O8 1 0.36246400 0.05175700 0.13108800 1
O O9 1 0.86246400 0.05175700 0.63108800 1
O O10 1 0.42062400 0.55821000 0.36893100 1
O O11 1 0.92062400 0.55821000 0.86893100 1
O O12 1 0.81069500 0.23134800 0.36893000 1
O O13 1 0.31069500 0.23134800 0.86893000 1
O O14 1 0.68930400 0.76865200 0.13106900 1
O O15 1 0.18930400 0.76865200 0.63106900 1
O O16 1 0.07937600 0.44179000 0.13106900 1
O O17 1 0.57937600 0.44179000 0.63106900 1
O O18 1 0.13753600 0.94824300 0.36891300 1
O O19 1 0.63753600 0.94824300 0.86891300 1
| null |
Description: formula is AlFeO3 e_above_hull is 0.0325528524999985 and spacegroup is 148. Generate the CIF file for this compound.
|
# generated using pymatgen
data_TaCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37109483
_cell_length_b 3.37109483
_cell_length_c 13.33130000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001627
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCuS2
_chemical_formula_sum 'Ta2 Cu2 S4'
_cell_volume 131.20337327
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333300 0.66666700 0.24601600 1
Ta Ta1 1 0.66666700 0.33333300 0.74601600 1
Cu Cu2 1 0.33333300 0.66666700 0.46382300 1
Cu Cu3 1 0.66666700 0.33333300 0.96382300 1
S S4 1 0.33333300 0.66666700 0.86637300 1
S S5 1 0.66666700 0.33333300 0.12978800 1
S S6 1 0.66666700 0.33333300 0.36637300 1
S S7 1 0.33333300 0.66666700 0.62978800 1
| null |
Description: formula is TaCuS2 e_above_hull is 0.0618272150000018 and spacegroup is 186. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Er2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05543502
_cell_length_b 6.05543502
_cell_length_c 5.68890467
_cell_angle_alpha 69.04651267
_cell_angle_beta 69.04651267
_cell_angle_gamma 31.90496361
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Mo2C3
_chemical_formula_sum 'Er2 Mo2 C3'
_cell_volume 102.33955510
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61059100 0.61059100 0.17307100 1
Er Er1 1 0.38940900 0.38940900 0.82692900 1
Mo Mo2 1 0.84335900 0.84335900 0.32658600 1
Mo Mo3 1 0.15664100 0.15664100 0.67341400 1
C C4 1 0.24765500 0.24765500 0.26452000 1
C C5 1 0.75234500 0.75234500 0.73548000 1
C C6 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is Er2Mo2C3 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound.
|
# generated using pymatgen
data_PrY
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.79521316
_cell_length_b 17.79521316
_cell_length_c 17.79521375
_cell_angle_alpha 11.83638292
_cell_angle_beta 11.83638292
_cell_angle_gamma 11.83638242
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrY
_chemical_formula_sum 'Pr3 Y3'
_cell_volume 206.05719224
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00135800 0.00135800 0.00135800 1
Pr Pr1 1 0.49965000 0.49965000 0.49965000 1
Pr Pr2 1 0.61041900 0.61041900 0.61041900 1
Y Y3 1 0.11058100 0.11058100 0.11058100 1
Y Y4 1 0.88831600 0.88831600 0.88831600 1
Y Y5 1 0.38967600 0.38967600 0.38967600 1
| null |
Description: formula is PrY e_above_hull is 0.029157964166667 and spacegroup is 160. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ba(SbAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87505700
_cell_length_b 4.99508200
_cell_length_c 11.30465305
_cell_angle_alpha 88.75749129
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(SbAu)2
_chemical_formula_sum 'Ba2 Sb4 Au4'
_cell_volume 275.21837787
_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 0.25000000 0.73772100 0.75592500 1
Ba Ba1 1 0.75000000 0.26227900 0.24407500 1
Sb Sb2 1 0.75000000 0.75269000 0.50108500 1
Sb Sb3 1 0.25000000 0.24731000 0.49891500 1
Sb Sb4 1 0.25000000 0.80488000 0.12365100 1
Sb Sb5 1 0.75000000 0.19512000 0.87634900 1
Au Au6 1 0.75000000 0.68972700 0.00071500 1
Au Au7 1 0.75000000 0.25181000 0.63378100 1
Au Au8 1 0.25000000 0.74819000 0.36621900 1
Au Au9 1 0.25000000 0.31027300 0.99928500 1
| null |
Description: formula is Ba(SbAu)2 e_above_hull is 0.0090930843333341 and spacegroup is 11. Generate the CIF file for this compound.
|
# generated using pymatgen
data_KZrCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20593600
_cell_length_b 8.13900832
_cell_length_c 11.13107500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 75.02596085
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZrCuTe3
_chemical_formula_sum 'K2 Zr2 Cu2 Te6'
_cell_volume 368.10161128
_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 0.24661100 0.50677900 0.25021600 1
K K1 1 0.75338900 0.49322100 0.75021600 1
Zr Zr2 1 0.99659600 0.00680800 0.47249100 1
Zr Zr3 1 0.00340400 0.99319200 0.97249100 1
Cu Cu4 1 0.53179600 0.93640700 0.25994100 1
Cu Cu5 1 0.46820400 0.06359300 0.75994100 1
Te Te6 1 0.62689900 0.74620200 0.44983800 1
Te Te7 1 0.37833800 0.24332500 0.55528400 1
Te Te8 1 0.62166200 0.75667500 0.05528400 1
Te Te9 1 0.37310100 0.25379800 0.94983800 1
Te Te10 1 0.93175700 0.13648600 0.23614100 1
Te Te11 1 0.06824300 0.86351400 0.73614100 1
| null |
Description: formula is KZrCuTe3 e_above_hull is 0.0 and spacegroup is 36. Generate the CIF file for this compound.
|
# generated using pymatgen
data_MoWSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32287684
_cell_length_b 3.32287684
_cell_length_c 23.61932200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001673
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoWSe4
_chemical_formula_sum 'Mo1 W1 Se4'
_cell_volume 225.85331793
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.66666700 0.33333300 0.45141900 1
W W1 1 0.33333300 0.66666700 0.15044400 1
Se Se2 1 0.33333300 0.66666700 0.52238000 1
Se Se3 1 0.66666700 0.33333300 0.07914900 1
Se Se4 1 0.66666700 0.33333300 0.22176100 1
Se Se5 1 0.33333300 0.66666700 0.38045200 1
| null |
Description: formula is MoWSe4 e_above_hull is 0.0 and spacegroup is 156. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Tl2SnTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76328924
_cell_length_b 9.76328924
_cell_length_c 9.76328924
_cell_angle_alpha 128.07721975
_cell_angle_beta 128.07721975
_cell_angle_gamma 76.49996857
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2SnTe5
_chemical_formula_sum 'Tl4 Sn2 Te10'
_cell_volume 560.24286457
_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
Tl Tl0 1 0.50000000 0.50000000 0.00000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.75000000 0.75000000 0.00000000 1
Tl Tl3 1 0.25000000 0.25000000 0.00000000 1
Sn Sn4 1 0.25000000 0.75000000 0.50000000 1
Sn Sn5 1 0.75000000 0.25000000 0.50000000 1
Te Te6 1 0.50000000 0.00000000 0.50000000 1
Te Te7 1 0.00000000 0.50000000 0.50000000 1
Te Te8 1 0.31870100 0.81870100 0.86742200 1
Te Te9 1 0.81870100 0.95127900 0.50000000 1
Te Te10 1 0.45127900 0.31870100 0.50000000 1
Te Te11 1 0.18129900 0.04872100 0.50000000 1
Te Te12 1 0.54872100 0.68129900 0.50000000 1
Te Te13 1 0.04872100 0.54872100 0.86742200 1
Te Te14 1 0.68129900 0.18129900 0.13257800 1
Te Te15 1 0.95127900 0.45127900 0.13257800 1
| null |
Description: formula is Tl2SnTe5 e_above_hull is 0.0 and spacegroup is 140. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Al2Zn2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19710700
_cell_length_b 6.57637000
_cell_length_c 9.99316704
_cell_angle_alpha 70.81608386
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2Zn2S5
_chemical_formula_sum 'Al4 Zn4 S10'
_cell_volume 384.65017008
_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 0.87797200 0.15967800 0.50022300 1
Al Al1 1 0.87431000 0.37178300 0.10322100 1
Al Al2 1 0.37431000 0.62821700 0.89677900 1
Al Al3 1 0.37797200 0.84032200 0.49977700 1
Zn Zn4 1 0.88052100 0.96734900 0.89053900 1
Zn Zn5 1 0.86628300 0.76270000 0.30639600 1
Zn Zn6 1 0.38052100 0.03265100 0.10946100 1
Zn Zn7 1 0.36628300 0.23730000 0.69360400 1
S S8 1 0.49495600 0.95685300 0.90132500 1
S S9 1 0.49863400 0.57340300 0.69805800 1
S S10 1 0.50932100 0.16307300 0.49714400 1
S S11 1 0.49137500 0.76027200 0.30903200 1
S S12 1 0.50662800 0.37777300 0.09402400 1
S S13 1 0.99495600 0.04314700 0.09867500 1
S S14 1 0.00662800 0.62222700 0.90597600 1
S S15 1 0.99137500 0.23972800 0.69096800 1
S S16 1 0.00932100 0.83692700 0.50285600 1
S S17 1 0.99863400 0.42659700 0.30194200 1
| null |
Description: formula is Al2Zn2S5 e_above_hull is 0.0138994467460298 and spacegroup is 4. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Mo5As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04780606
_cell_length_b 7.04780606
_cell_length_c 7.04780606
_cell_angle_alpha 93.14228545
_cell_angle_beta 93.14228545
_cell_angle_gamma 152.91959189
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo5As4
_chemical_formula_sum 'Mo5 As4'
_cell_volume 154.93907045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.37916100 0.29886500 0.67802700 1
Mo Mo1 1 0.29886500 0.62083900 0.91970400 1
Mo Mo2 1 0.70113500 0.37916100 0.08029600 1
Mo Mo3 1 0.62083900 0.70113500 0.32197300 1
Mo Mo4 1 0.00000000 0.00000000 0.00000000 1
As As5 1 0.28575300 0.05725400 0.34300800 1
As As6 1 0.05725400 0.71424700 0.77150100 1
As As7 1 0.94274600 0.28575300 0.22849900 1
As As8 1 0.71424700 0.94274600 0.65699200 1
| null |
Description: formula is Mo5As4 e_above_hull is 0.0 and spacegroup is 87. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Sm4EuS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.47339421
_cell_length_b 16.47339421
_cell_length_c 16.47339470
_cell_angle_alpha 14.10050223
_cell_angle_beta 14.10050223
_cell_angle_gamma 14.10050071
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4EuS5
_chemical_formula_sum 'Sm4 Eu1 S5'
_cell_volume 230.94287217
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59821700 0.59821700 0.59821700 1
Sm Sm1 1 0.20081800 0.20081800 0.20081800 1
Sm Sm2 1 0.79918200 0.79918200 0.79918200 1
Sm Sm3 1 0.40178300 0.40178300 0.40178300 1
Eu Eu4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.70145900 0.70145900 0.70145900 1
S S6 1 0.50000000 0.50000000 0.50000000 1
S S7 1 0.10035800 0.10035800 0.10035800 1
S S8 1 0.29854100 0.29854100 0.29854100 1
S S9 1 0.89964200 0.89964200 0.89964200 1
| null |
Description: formula is Sm4EuS5 e_above_hull is 0.0044683770000011 and spacegroup is 166. Generate the CIF file for this compound.
|
# generated using pymatgen
data_HfZrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35415935
_cell_length_b 6.35415935
_cell_length_c 6.35415935
_cell_angle_alpha 132.59500176
_cell_angle_beta 132.59500176
_cell_angle_gamma 69.29089418
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZrO4
_chemical_formula_sum 'Hf2 Zr2 O8'
_cell_volume 136.42495066
_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 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 0.75000000 0.25000000 0.50000000 1
Zr Zr2 1 0.50000000 0.50000000 0.00000000 1
Zr Zr3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.64874200 0.13668900 0.98712200 1
O O5 1 0.60043300 0.58838000 0.48712200 1
O O6 1 0.86331100 0.85043300 0.51205300 1
O O7 1 0.41162000 0.89874200 0.01205300 1
O O8 1 0.33838000 0.35125800 0.48794700 1
O O9 1 0.88668900 0.39956700 0.98794700 1
O O10 1 0.10125800 0.11331100 0.51287800 1
O O11 1 0.14956700 0.66162000 0.01287800 1
| null |
Description: formula is HfZrO4 e_above_hull is 0.0483871470833321 and spacegroup is 88. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ce3(SiPd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.69671955
_cell_length_b 12.69671955
_cell_length_c 12.69671955
_cell_angle_alpha 161.42310476
_cell_angle_beta 160.85384781
_cell_angle_gamma 26.80048730
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3(SiPd)4
_chemical_formula_sum 'Ce3 Si4 Pd4'
_cell_volume 213.78135601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.64620900 0.14620900 0.50000000 1
Ce Ce2 1 0.35379100 0.85379100 0.50000000 1
Si Si3 1 0.80376500 0.30376500 0.50000000 1
Si Si4 1 0.19623500 0.69623500 0.50000000 1
Si Si5 1 0.54843200 0.54843200 0.00000000 1
Si Si6 1 0.45156800 0.45156800 0.00000000 1
Pd Pd7 1 0.90264900 0.40264900 0.50000000 1
Pd Pd8 1 0.09735100 0.59735100 0.50000000 1
Pd Pd9 1 0.75052800 0.75052800 0.00000000 1
Pd Pd10 1 0.24947200 0.24947200 0.00000000 1
| null |
Description: formula is Ce3(SiPd)4 e_above_hull is 0.0 and spacegroup is 71. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ba2TmCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82193800
_cell_length_b 3.92593400
_cell_length_c 11.73833000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TmCu3O7
_chemical_formula_sum 'Ba2 Tm1 Cu3 O7'
_cell_volume 176.12984242
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00000000 0.18187200 1
Ba Ba1 1 0.50000000 0.00000000 0.81812800 1
Tm Tm2 1 0.50000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.50000000 0.64420500 1
Cu Cu4 1 0.00000000 0.50000000 0.35579500 1
Cu Cu5 1 0.00000000 0.50000000 0.00000000 1
O O6 1 0.50000000 0.50000000 0.38248500 1
O O7 1 0.00000000 0.50000000 0.83827800 1
O O8 1 0.50000000 0.50000000 0.61751500 1
O O9 1 0.00000000 0.00000000 0.38065900 1
O O10 1 0.00000000 0.00000000 0.61934100 1
O O11 1 0.00000000 0.50000000 0.16172200 1
O O12 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is Ba2TmCu3O7 e_above_hull is 0.0360076917307745 and spacegroup is 47. Generate the CIF file for this compound.
|
# generated using pymatgen
data_CeGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31132700
_cell_length_b 4.31132700
_cell_length_c 6.11454812
_cell_angle_alpha 69.35684561
_cell_angle_beta 69.35684561
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGa3Pd
_chemical_formula_sum 'Ce1 Ga3 Pd1'
_cell_volume 98.52086063
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.98350700 0.98350700 0.03298600 1
Ga Ga1 1 0.74654400 0.24654400 0.50691200 1
Ga Ga2 1 0.24654400 0.74654400 0.50691200 1
Ga Ga3 1 0.39674900 0.39674900 0.20650200 1
Pd Pd4 1 0.62665600 0.62665600 0.74668900 1
| null |
Description: formula is CeGa3Pd e_above_hull is 0.0121714849999987 and spacegroup is 107. Generate the CIF file for this compound.
|
# generated using pymatgen
data_LiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28096500
_cell_length_b 5.82542700
_cell_length_c 10.77639745
_cell_angle_alpha 62.03669048
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAs
_chemical_formula_sum 'Li8 As8'
_cell_volume 292.81770991
_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
Li Li0 1 0.16721100 0.22902800 0.44820000 1
Li Li1 1 0.66721100 0.77097200 0.05180000 1
Li Li2 1 0.83278900 0.77097200 0.55180000 1
Li Li3 1 0.33278900 0.22902800 0.94820000 1
Li Li4 1 0.91506800 0.23598200 0.17133900 1
Li Li5 1 0.41506800 0.76401800 0.32866100 1
Li Li6 1 0.08493200 0.76401800 0.82866100 1
Li Li7 1 0.58493200 0.23598200 0.67133900 1
As As8 1 0.66585800 0.28609600 0.40103400 1
As As9 1 0.16585800 0.71390400 0.09896600 1
As As10 1 0.33414200 0.71390400 0.59896600 1
As As11 1 0.83414200 0.28609600 0.90103400 1
As As12 1 0.42230900 0.30168600 0.19869400 1
As As13 1 0.92230900 0.69831400 0.30130600 1
As As14 1 0.57769100 0.69831400 0.80130600 1
As As15 1 0.07769100 0.30168600 0.69869400 1
| null |
Description: formula is LiAs e_above_hull is 0.0 and spacegroup is 14. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Be2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06016582
_cell_length_b 3.06016582
_cell_length_c 3.06016582
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2C
_chemical_formula_sum 'Be2 C1'
_cell_volume 20.26375289
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.25000000 0.25000000 0.25000000 1
Be Be1 1 0.75000000 0.75000000 0.75000000 1
C C2 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is Be2C e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Sn2Sb4Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94610300
_cell_length_b 8.56340183
_cell_length_c 13.03201807
_cell_angle_alpha 98.55492419
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2Sb4Pt3
_chemical_formula_sum 'Sn4 Sb8 Pt6'
_cell_volume 435.47903114
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.50000000 0.32590100 0.80864300 1
Sn Sn1 1 0.50000000 0.99239700 0.14290300 1
Sn Sn2 1 0.50000000 0.66062600 0.47842300 1
Sn Sn3 1 0.50000000 0.67519600 0.19070800 1
Sb Sb4 1 0.50000000 0.34216200 0.52347600 1
Sb Sb5 1 0.50000000 0.00788900 0.85728000 1
Sb Sb6 1 0.00000000 0.31419000 0.05441800 1
Sb Sb7 1 0.00000000 0.97846000 0.38609800 1
Sb Sb8 1 0.00000000 0.64657300 0.72094600 1
Sb Sb9 1 0.00000000 0.68605200 0.94654200 1
Sb Sb10 1 0.00000000 0.35337000 0.27867400 1
Sb Sb11 1 0.00000000 0.01821600 0.61221000 1
Pt Pt12 1 0.50000000 0.83341200 0.66873300 1
Pt Pt13 1 0.50000000 0.49918800 0.99965300 1
Pt Pt14 1 0.50000000 0.16758900 0.33443100 1
Pt Pt15 1 0.00000000 0.33202400 0.66469100 1
Pt Pt16 1 0.00000000 0.00103700 0.99805200 1
Pt Pt17 1 0.00000000 0.66571600 0.33412000 1
| null |
Description: formula is Sn2Sb4Pt3 e_above_hull is 0.0374308619444452 and spacegroup is 6. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Be2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23126020
_cell_length_b 3.23126020
_cell_length_c 3.23126020
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2B
_chemical_formula_sum 'Be2 B1'
_cell_volume 23.85617416
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.75000000 0.75000000 0.75000000 1
Be Be1 1 0.25000000 0.25000000 0.25000000 1
B B2 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is Be2B e_above_hull is 0.0554234893055394 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_CdPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24035788
_cell_length_b 6.24035788
_cell_length_c 6.24035788
_cell_angle_alpha 134.69381166
_cell_angle_beta 134.69381166
_cell_angle_gamma 66.00632107
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPb3
_chemical_formula_sum 'Cd1 Pb3'
_cell_volume 120.92765593
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.75000000 0.25000000 0.50000000 1
Pb Pb2 1 0.25000000 0.75000000 0.50000000 1
Pb Pb3 1 0.50000000 0.50000000 0.00000000 1
| null |
Description: formula is CdPb3 e_above_hull is 0.0440943775000004 and spacegroup is 139. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Sr3TaFeO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01877608
_cell_length_b 11.01877608
_cell_length_c 11.01877608
_cell_angle_alpha 159.13731834
_cell_angle_beta 159.13731834
_cell_angle_gamma 29.67203222
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3TaFeO7
_chemical_formula_sum 'Sr3 Ta1 Fe1 O7'
_cell_volume 169.57673397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48173900 0.48173900 0.00000000 1
Sr Sr1 1 0.69137900 0.69137900 0.00000000 1
Sr Sr2 1 0.31837700 0.31837700 0.00000000 1
Ta Ta3 1 0.09723300 0.09723300 0.00000000 1
Fe Fe4 1 0.89516000 0.89516000 0.00000000 1
O O5 1 0.90458100 0.40458100 0.50000000 1
O O6 1 0.40458100 0.90458100 0.50000000 1
O O7 1 0.10159800 0.60159800 0.50000000 1
O O8 1 0.60159800 0.10159800 0.50000000 1
O O9 1 0.80191100 0.80191100 0.00000000 1
O O10 1 0.19428100 0.19428100 0.00000000 1
O O11 1 0.00756200 0.00756200 0.00000000 1
| null |
Description: formula is Sr3TaFeO7 e_above_hull is 0.0371952941666329 and spacegroup is 107. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Lu(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68365100
_cell_length_b 6.39451030
_cell_length_c 6.39451030
_cell_angle_alpha 97.29768702
_cell_angle_beta 111.48295671
_cell_angle_gamma 68.51704329
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(VFe5)2
_chemical_formula_sum 'Lu1 V2 Fe10'
_cell_volume 165.82196645
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.00000000 0.35785500 0.35785500 1
V V2 1 0.00000000 0.64214500 0.64214500 1
Fe Fe3 1 0.50000000 0.00000000 0.50000000 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.72154700 0.77845300 0.22154700 1
Fe Fe8 1 0.27845300 0.22154700 0.77845300 1
Fe Fe9 1 0.50000000 0.77601300 0.77601300 1
Fe Fe10 1 0.50000000 0.22398700 0.22398700 1
Fe Fe11 1 0.64191400 0.35808600 0.64191400 1
Fe Fe12 1 0.35808600 0.64191400 0.35808600 1
| null |
Description: formula is Lu(VFe5)2 e_above_hull is 0.0353730034615402 and spacegroup is 71. Generate the CIF file for this compound.
|
# generated using pymatgen
data_LaPrAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60677390
_cell_length_b 6.60677390
_cell_length_c 4.63230700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999895
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPrAl6
_chemical_formula_sum 'La1 Pr1 Al6'
_cell_volume 175.10835109
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50000000 1
Pr Pr1 1 0.33333300 0.66666700 0.00000000 1
Al Al2 1 0.13976700 0.27953400 0.50000000 1
Al Al3 1 0.72046600 0.86023300 0.50000000 1
Al Al4 1 0.13976700 0.86023300 0.50000000 1
Al Al5 1 0.86085000 0.72170000 0.00000000 1
Al Al6 1 0.27830000 0.13915000 0.00000000 1
Al Al7 1 0.86085000 0.13915000 0.00000000 1
| null |
Description: formula is LaPrAl6 e_above_hull is 0.0009707968750003 and spacegroup is 187. Generate the CIF file for this compound.
|
# generated using pymatgen
data_PrB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37068389
_cell_length_b 5.37068389
_cell_length_c 5.37068389
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrB12
_chemical_formula_sum 'Pr1 B12'
_cell_volume 109.54026229
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
B B1 1 0.50000000 0.16344100 0.50000000 1
B B2 1 0.50000000 0.83655900 0.50000000 1
B B3 1 0.83655900 0.50000000 0.50000000 1
B B4 1 0.50000000 0.83655900 0.16344100 1
B B5 1 0.16344100 0.50000000 0.83655900 1
B B6 1 0.83655900 0.50000000 0.16344100 1
B B7 1 0.50000000 0.50000000 0.83655900 1
B B8 1 0.16344100 0.83655900 0.50000000 1
B B9 1 0.50000000 0.16344100 0.83655900 1
B B10 1 0.50000000 0.50000000 0.16344100 1
B B11 1 0.83655900 0.16344100 0.50000000 1
B B12 1 0.16344100 0.50000000 0.50000000 1
| null |
Description: formula is PrB12 e_above_hull is 0.0696304465384622 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Te4MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55890153
_cell_length_b 3.55890153
_cell_length_c 40.11263800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999128
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4MoW
_chemical_formula_sum 'Te8 Mo2 W2'
_cell_volume 439.99104545
_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
Te Te0 1 0.00000000 0.00000000 0.32697700 1
Te Te1 1 0.00000000 0.00000000 0.70281300 1
Te Te2 1 0.33333300 0.66666700 0.04876000 1
Te Te3 1 0.33333300 0.66666700 0.42435200 1
Te Te4 1 0.33333300 0.66666700 0.13911200 1
Te Te5 1 0.33333300 0.66666700 0.51496500 1
Te Te6 1 0.00000000 0.00000000 0.23661300 1
Te Te7 1 0.00000000 0.00000000 0.61222400 1
Mo Mo8 1 0.00000000 0.00000000 0.09391600 1
Mo Mo9 1 0.33333300 0.66666700 0.28180200 1
W W10 1 0.00000000 0.00000000 0.46966600 1
W W11 1 0.33333300 0.66666700 0.65754700 1
| null |
Description: formula is Te4MoW e_above_hull is 0.0126708233333321 and spacegroup is 156. Generate the CIF file for this compound.
|
# generated using pymatgen
data_CrFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10056582
_cell_length_b 5.10063200
_cell_length_c 5.46607080
_cell_angle_alpha 62.18776832
_cell_angle_beta 117.81215092
_cell_angle_gamma 119.99891210
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFeO3
_chemical_formula_sum 'Cr2 Fe2 O6'
_cell_volume 103.75352195
_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 0.65333200 0.34666600 0.95999500 1
Cr Cr1 1 0.34666700 0.65333600 0.04000500 1
Fe Fe2 1 0.85680400 0.14319200 0.57043600 1
Fe Fe3 1 0.14319600 0.85681000 0.42956400 1
O O4 1 0.44689200 0.25478800 0.24638300 1
O O5 1 0.05429100 0.55312500 0.24639000 1
O O6 1 0.74518600 0.94568900 0.24640800 1
O O7 1 0.55310800 0.74520200 0.75361600 1
O O8 1 0.94571000 0.44687800 0.75361000 1
O O9 1 0.25481300 0.05431500 0.75359300 1
| null |
Description: formula is CrFeO3 e_above_hull is 0.0099886780000026 and spacegroup is 148. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Mn4CdS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.29788931
_cell_length_b 15.29788931
_cell_length_c 15.29788969
_cell_angle_alpha 13.86102784
_cell_angle_beta 13.86102784
_cell_angle_gamma 13.86102809
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4CdS5
_chemical_formula_sum 'Mn4 Cd1 S5'
_cell_volume 178.81114900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59789700 0.59789700 0.59789700 1
Mn Mn1 1 0.19952800 0.19952800 0.19952800 1
Mn Mn2 1 0.80047200 0.80047200 0.80047200 1
Mn Mn3 1 0.40210300 0.40210300 0.40210300 1
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.70389100 0.70389100 0.70389100 1
S S6 1 0.50000000 0.50000000 0.50000000 1
S S7 1 0.10098000 0.10098000 0.10098000 1
S S8 1 0.29610900 0.29610900 0.29610900 1
S S9 1 0.89902000 0.89902000 0.89902000 1
| null |
Description: formula is Mn4CdS5 e_above_hull is 0.0459549989999983 and spacegroup is 166. Generate the CIF file for this compound.
|
# generated using pymatgen
data_LiGa2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36346685
_cell_length_b 4.36346685
_cell_length_c 4.36346685
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGa2Pt
_chemical_formula_sum 'Li1 Ga2 Pt1'
_cell_volume 58.74623595
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.75000000 0.75000000 0.75000000 1
Ga Ga2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is LiGa2Pt e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_In4As3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35268630
_cell_length_b 6.07306200
_cell_length_c 8.73272774
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In4As3P
_chemical_formula_sum 'In4 As3 P1'
_cell_volume 230.84209317
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00461600 0.99440200 1
In In1 1 0.50000000 0.50172700 0.25000000 1
In In2 1 0.00000000 0.00461600 0.50559800 1
In In3 1 0.50000000 0.49086800 0.75000000 1
As As4 1 0.50000000 0.74963900 0.99819100 1
As As5 1 0.00000000 0.24893300 0.25000000 1
As As6 1 0.50000000 0.74963900 0.50180900 1
P P7 1 0.00000000 0.24996300 0.75000000 1
| null |
Description: formula is In4As3P e_above_hull is 0.0038812337499996 and spacegroup is 25. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Li2AlFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03221000
_cell_length_b 5.55062800
_cell_length_c 6.27552200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AlFeO4
_chemical_formula_sum 'Li4 Al2 Fe2 O8'
_cell_volume 175.28741441
_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 0.99298300 0.33383600 0.25021700 1
Li Li1 1 0.49298300 0.66616400 0.24978300 1
Li Li2 1 0.99298300 0.33383600 0.74978300 1
Li Li3 1 0.49298300 0.66616400 0.75021700 1
Al Al4 1 0.49897000 0.16718300 0.00000000 1
Al Al5 1 0.99897000 0.83281700 0.50000000 1
Fe Fe6 1 0.99617800 0.83470600 0.00000000 1
Fe Fe7 1 0.49617800 0.16529400 0.50000000 1
O O8 1 0.85437900 0.15335200 0.00000000 1
O O9 1 0.37526200 0.86424600 0.00000000 1
O O10 1 0.89462700 0.68175000 0.26202800 1
O O11 1 0.39462700 0.31825000 0.23797200 1
O O12 1 0.87526200 0.13575400 0.50000000 1
O O13 1 0.35437900 0.84664800 0.50000000 1
O O14 1 0.39462700 0.31825000 0.76202800 1
O O15 1 0.89462700 0.68175000 0.73797200 1
| null |
Description: formula is Li2AlFeO4 e_above_hull is 0.0265316531249997 and spacegroup is 31. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Sr3Ca(CuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80543418
_cell_length_b 6.80543418
_cell_length_c 6.96655439
_cell_angle_alpha 75.18252700
_cell_angle_beta 75.18252700
_cell_angle_gamma 33.62898999
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ca(CuO3)2
_chemical_formula_sum 'Sr3 Ca1 Cu2 O6'
_cell_volume 172.19191211
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14742100 0.14742100 0.67634100 1
Sr Sr1 1 0.85238400 0.85238400 0.82658000 1
Sr Sr2 1 0.85173400 0.85173400 0.32165800 1
Ca Ca3 1 0.14586600 0.14586600 0.17701700 1
Cu Cu4 1 0.49939500 0.49939500 0.00615100 1
Cu Cu5 1 0.50098800 0.50098800 0.49363800 1
O O6 1 0.34538400 0.34538400 0.57793200 1
O O7 1 0.33996500 0.33996500 0.07951900 1
O O8 1 0.65497700 0.65497700 0.41163000 1
O O9 1 0.65496800 0.65496800 0.93326800 1
O O10 1 0.00373600 0.00373600 0.49052700 1
O O11 1 0.00318100 0.00318100 0.00573800 1
| null |
Description: formula is Sr3Ca(CuO3)2 e_above_hull is 0.0156893270833302 and spacegroup is 8. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ta2VRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47427897
_cell_length_b 4.47427897
_cell_length_c 4.47427897
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2VRu
_chemical_formula_sum 'Ta2 V1 Ru1'
_cell_volume 63.33651717
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Ta Ta1 1 0.25000000 0.25000000 0.25000000 1
V V2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
| null |
Description: formula is Ta2VRu e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Mg(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18589028
_cell_length_b 3.18589028
_cell_length_c 4.78161800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000587
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(HO)2
_chemical_formula_sum 'Mg1 H2 O2'
_cell_volume 42.03074754
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
H H1 1 0.66666700 0.33333300 0.57869900 1
H H2 1 0.33333300 0.66666700 0.42130100 1
O O3 1 0.66666700 0.33333300 0.78177600 1
O O4 1 0.33333300 0.66666700 0.21822400 1
| null |
Description: formula is Mg(HO)2 e_above_hull is 0.0 and spacegroup is 164. Generate the CIF file for this compound.
|
# generated using pymatgen
data_SrPdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84298388
_cell_length_b 6.84298388
_cell_length_c 6.84298388
_cell_angle_alpha 128.64837220
_cell_angle_beta 128.64837220
_cell_angle_gamma 75.57701946
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPdF4
_chemical_formula_sum 'Sr2 Pd2 F8'
_cell_volume 190.15643086
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.00000000 1
Sr Sr1 1 0.75000000 0.75000000 0.00000000 1
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1
Pd Pd3 1 0.00000000 0.50000000 0.50000000 1
F F4 1 0.46286300 0.96286300 0.16136400 1
F F5 1 0.19850100 0.69850100 0.16136400 1
F F6 1 0.53713700 0.03713700 0.83863600 1
F F7 1 0.03713700 0.19850100 0.50000000 1
F F8 1 0.80149900 0.30149900 0.83863600 1
F F9 1 0.30149900 0.46286300 0.50000000 1
F F10 1 0.96286300 0.80149900 0.50000000 1
F F11 1 0.69850100 0.53713700 0.50000000 1
| null |
Description: formula is SrPdF4 e_above_hull is 0.0 and spacegroup is 140. Generate the CIF file for this compound.
|
# generated using pymatgen
data_LaAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39321428
_cell_length_b 5.39321428
_cell_length_c 5.39321442
_cell_angle_alpha 60.22322653
_cell_angle_beta 60.22322653
_cell_angle_gamma 60.22321289
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlO3
_chemical_formula_sum 'La2 Al2 O6'
_cell_volume 111.48523772
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25000000 0.25000000 0.25000000 1
La La1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.25000000 0.78921900 0.71078100 1
O O5 1 0.71078100 0.25000000 0.78921900 1
O O6 1 0.78921900 0.71078100 0.25000000 1
O O7 1 0.75000000 0.21078100 0.28921900 1
O O8 1 0.21078100 0.28921900 0.75000000 1
O O9 1 0.28921900 0.75000000 0.21078100 1
| null |
Description: formula is LaAlO3 e_above_hull is 0.0 and spacegroup is 167. Generate the CIF file for this compound.
|
# generated using pymatgen
data_ErB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82358595
_cell_length_b 5.82358595
_cell_length_c 5.82358595
_cell_angle_alpha 142.03847992
_cell_angle_beta 142.03847992
_cell_angle_gamma 54.77084055
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErB2Rh2C
_chemical_formula_sum 'Er1 B2 Rh2 C1'
_cell_volume 74.20748043
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
B B1 1 0.35562200 0.35562200 0.00000000 1
B B2 1 0.64437800 0.64437800 0.00000000 1
Rh Rh3 1 0.25000000 0.75000000 0.50000000 1
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1
C C5 1 0.50000000 0.50000000 0.00000000 1
| null |
Description: formula is ErB2Rh2C e_above_hull is 0.0406825009523812 and spacegroup is 139. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ba2GdUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27071203
_cell_length_b 6.27071203
_cell_length_c 6.27071203
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GdUO6
_chemical_formula_sum 'Ba2 Gd1 U1 O6'
_cell_volume 174.35546873
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Gd Gd2 1 0.50000000 0.50000000 0.50000000 1
U U3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75714600 0.24285400 0.24285400 1
O O5 1 0.24285400 0.75714600 0.75714600 1
O O6 1 0.24285400 0.75714600 0.24285400 1
O O7 1 0.75714600 0.24285400 0.75714600 1
O O8 1 0.24285400 0.24285400 0.75714600 1
O O9 1 0.75714600 0.75714600 0.24285400 1
| null |
Description: formula is Ba2GdUO6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28524519
_cell_length_b 5.28524519
_cell_length_c 5.11005811
_cell_angle_alpha 73.27175167
_cell_angle_beta 73.27175167
_cell_angle_gamma 110.33001882
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_chemical_formula_sum Cs1
_cell_volume 115.61619282
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1
| null |
Description: formula is Cs e_above_hull is 0.0422085220689655 and spacegroup is 12. Generate the CIF file for this compound.
|
# generated using pymatgen
data_CaGdAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52906085
_cell_length_b 6.52906085
_cell_length_c 6.52906085
_cell_angle_alpha 147.12550421
_cell_angle_beta 147.12550421
_cell_angle_gamma 47.17798863
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGdAlO4
_chemical_formula_sum 'Ca1 Gd1 Al1 O4'
_cell_volume 81.69238481
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.64287100 0.64287100 0.00000000 1
Gd Gd1 1 0.35780500 0.35780500 0.00000000 1
Al Al2 1 0.00561800 0.00561800 0.00000000 1
O O3 1 0.83284200 0.83284200 0.00000000 1
O O4 1 0.16885500 0.16885500 0.00000000 1
O O5 1 0.49600400 0.99600400 0.50000000 1
O O6 1 0.99600400 0.49600400 0.50000000 1
| null |
Description: formula is CaGdAlO4 e_above_hull is 0.0266406787244921 and spacegroup is 107. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Sc2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19981612
_cell_length_b 7.19981612
_cell_length_c 7.12119136
_cell_angle_alpha 80.40209440
_cell_angle_beta 80.40209440
_cell_angle_gamma 119.72862806
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Te3
_chemical_formula_sum 'Sc4 Te6'
_cell_volume 302.36440972
_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 0.91502300 0.08497700 0.75000000 1
Sc Sc1 1 0.08497700 0.91502300 0.25000000 1
Sc Sc2 1 0.75072500 0.24927500 0.25000000 1
Sc Sc3 1 0.24927500 0.75072500 0.75000000 1
Te Te4 1 0.16423700 0.33185700 0.99970400 1
Te Te5 1 0.83576300 0.66814300 0.00029600 1
Te Te6 1 0.66814300 0.83576300 0.50029600 1
Te Te7 1 0.50000000 0.00000000 0.00000000 1
Te Te8 1 0.33185700 0.16423700 0.49970400 1
Te Te9 1 0.00000000 0.50000000 0.50000000 1
| null |
Description: formula is Sc2Te3 e_above_hull is 0.0366999550000004 and spacegroup is 15. Generate the CIF file for this compound.
|
# generated using pymatgen
data_KBi2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98382400
_cell_length_b 4.32703479
_cell_length_c 10.77669175
_cell_angle_alpha 88.64812383
_cell_angle_beta 87.25237130
_cell_angle_gamma 63.04427272
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBi2F7
_chemical_formula_sum 'K1 Bi2 F7'
_cell_volume 165.39683093
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72720200 0.65892100 0.67056400 1
Bi Bi1 1 0.94878500 0.10154000 0.97734600 1
Bi Bi2 1 0.37309300 0.19878800 0.33828300 1
F F3 1 0.38301900 0.32429500 0.89038800 1
F F4 1 0.04571800 0.00277500 0.77748200 1
F F5 1 0.05217100 0.96650100 0.25654000 1
F F6 1 0.12936800 0.06743500 0.51470300 1
F F7 1 0.72741800 0.61370800 0.36239700 1
F F8 1 0.69147300 0.68804000 0.98494200 1
F F9 1 0.39841900 0.28266300 0.13202300 1
| null |
Description: formula is KBi2F7 e_above_hull is 0.069186466050005 and spacegroup is 1. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Zr2Ti(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24351882
_cell_length_b 9.24351882
_cell_length_c 4.22699455
_cell_angle_alpha 89.57815239
_cell_angle_beta 89.57815239
_cell_angle_gamma 142.77031171
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ti(PbO3)3
_chemical_formula_sum 'Zr2 Ti1 Pb3 O9'
_cell_volume 218.45128859
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35818100 0.68944600 0.02470300 1
Zr Zr1 1 0.68944600 0.35818100 0.02470300 1
Ti Ti2 1 0.02647700 0.02647700 0.04696200 1
Pb Pb3 1 0.22330300 0.90517200 0.58344000 1
Pb Pb4 1 0.57879800 0.57879800 0.57530400 1
Pb Pb5 1 0.90517200 0.22330300 0.58344000 1
O O6 1 0.31590200 0.15283000 0.98286500 1
O O7 1 0.68161200 0.83794300 0.97481000 1
O O8 1 0.99628500 0.48524900 0.98202700 1
O O9 1 0.48524900 0.99628500 0.98202700 1
O O10 1 0.83794300 0.68161200 0.97481000 1
O O11 1 0.15283000 0.31590200 0.98286500 1
O O12 1 0.64141400 0.32089900 0.50708900 1
O O13 1 0.99682700 0.99682700 0.47820500 1
O O14 1 0.32089900 0.64141400 0.50708900 1
| null |
Description: formula is Zr2Ti(PbO3)3 e_above_hull is 0.0257820952083367 and spacegroup is 8. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Nd3Ni3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52542081
_cell_length_b 8.52542081
_cell_length_c 8.52542081
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Ni3Bi4
_chemical_formula_sum 'Nd6 Ni6 Bi8'
_cell_volume 477.00791300
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.12500000 0.87500000 0.25000000 1
Nd Nd1 1 0.37500000 0.62500000 0.75000000 1
Nd Nd2 1 0.87500000 0.25000000 0.12500000 1
Nd Nd3 1 0.62500000 0.75000000 0.37500000 1
Nd Nd4 1 0.25000000 0.12500000 0.87500000 1
Nd Nd5 1 0.75000000 0.37500000 0.62500000 1
Ni Ni6 1 0.62500000 0.37500000 0.25000000 1
Ni Ni7 1 0.87500000 0.12500000 0.75000000 1
Ni Ni8 1 0.37500000 0.25000000 0.62500000 1
Ni Ni9 1 0.12500000 0.75000000 0.87500000 1
Ni Ni10 1 0.25000000 0.62500000 0.37500000 1
Ni Ni11 1 0.75000000 0.87500000 0.12500000 1
Bi Bi12 1 0.34590700 0.34590700 0.34590700 1
Bi Bi13 1 0.15409300 0.50000000 0.00000000 1
Bi Bi14 1 0.00000000 0.15409300 0.50000000 1
Bi Bi15 1 0.84590700 0.84590700 0.84590700 1
Bi Bi16 1 0.50000000 0.00000000 0.15409300 1
Bi Bi17 1 0.65409300 0.50000000 0.00000000 1
Bi Bi18 1 0.50000000 0.00000000 0.65409300 1
Bi Bi19 1 0.00000000 0.65409300 0.50000000 1
| null |
Description: formula is Nd3Ni3Bi4 e_above_hull is 0.0086020592500002 and spacegroup is 220. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Rb3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43046967
_cell_length_b 6.43046967
_cell_length_c 11.38389300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999663
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Sb
_chemical_formula_sum 'Rb6 Sb2'
_cell_volume 407.66820411
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.25000000 1
Rb Rb1 1 0.00000000 0.00000000 0.75000000 1
Rb Rb2 1 0.33333300 0.66666700 0.58076100 1
Rb Rb3 1 0.66666700 0.33333300 0.08076100 1
Rb Rb4 1 0.66666700 0.33333300 0.41923900 1
Rb Rb5 1 0.33333300 0.66666700 0.91923900 1
Sb Sb6 1 0.33333300 0.66666700 0.25000000 1
Sb Sb7 1 0.66666700 0.33333300 0.75000000 1
| null |
Description: formula is Rb3Sb e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound.
|
# generated using pymatgen
data_PuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40595066
_cell_length_b 4.40595066
_cell_length_c 17.15059000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.07039956
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSb2
_chemical_formula_sum 'Pu4 Sb8'
_cell_volume 332.93388261
_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
Pu Pu0 1 0.64124700 0.35875300 0.89308700 1
Pu Pu1 1 0.35875300 0.64124700 0.10691300 1
Pu Pu2 1 0.85875300 0.14124700 0.39308700 1
Pu Pu3 1 0.14124700 0.85875300 0.60691300 1
Sb Sb4 1 0.64079500 0.35920500 0.57004000 1
Sb Sb5 1 0.35920500 0.64079500 0.42996000 1
Sb Sb6 1 0.85920500 0.14079500 0.07004000 1
Sb Sb7 1 0.14079500 0.85920500 0.92996000 1
Sb Sb8 1 0.62644100 0.87355900 0.75000000 1
Sb Sb9 1 0.87355900 0.62644100 0.25000000 1
Sb Sb10 1 0.37355900 0.12644100 0.25000000 1
Sb Sb11 1 0.12644100 0.37355900 0.75000000 1
| null |
Description: formula is PuSb2 e_above_hull is 0.0 and spacegroup is 64. Generate the CIF file for this compound.
|
# generated using pymatgen
data_BaSmCuBO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52725900
_cell_length_b 5.52725900
_cell_length_c 7.58966700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSmCuBO5
_chemical_formula_sum 'Ba2 Sm2 Cu2 B2 O10'
_cell_volume 231.86882034
_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 0.00000000 0.00000000 0.00784700 1
Ba Ba1 1 0.50000000 0.50000000 0.00784700 1
Sm Sm2 1 0.00000000 0.00000000 0.51322400 1
Sm Sm3 1 0.50000000 0.50000000 0.51322400 1
Cu Cu4 1 0.50000000 0.00000000 0.73194000 1
Cu Cu5 1 0.00000000 0.50000000 0.73194000 1
B B6 1 0.50000000 0.00000000 0.25304700 1
B B7 1 0.00000000 0.50000000 0.25304700 1
O O8 1 0.15626300 0.65626300 0.34031800 1
O O9 1 0.84373700 0.34373700 0.34031800 1
O O10 1 0.34373700 0.15626300 0.34031800 1
O O11 1 0.65626300 0.84373700 0.34031800 1
O O12 1 0.50000000 0.00000000 0.06868500 1
O O13 1 0.00000000 0.50000000 0.06868500 1
O O14 1 0.25249500 0.75249500 0.71381000 1
O O15 1 0.74750500 0.24750500 0.71381000 1
O O16 1 0.24750500 0.25249500 0.71381000 1
O O17 1 0.75249500 0.74750500 0.71381000 1
| null |
Description: formula is BaSmCuBO5 e_above_hull is 0.0016954971666747 and spacegroup is 100. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Cs2Li3GaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26040657
_cell_length_b 8.26040657
_cell_length_c 8.26040657
_cell_angle_alpha 144.10213318
_cell_angle_beta 104.37690174
_cell_angle_gamma 86.65415300
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Li3GaO4
_chemical_formula_sum 'Cs4 Li6 Ga2 O8'
_cell_volume 309.85839264
_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 0.37245600 0.23858100 0.61103700 1
Cs Cs1 1 0.62754400 0.76141900 0.38896300 1
Cs Cs2 1 0.87245600 0.26141900 0.13387500 1
Cs Cs3 1 0.12754400 0.73858100 0.86612500 1
Li Li4 1 0.49026800 0.75000000 0.74026800 1
Li Li5 1 0.99026800 0.25000000 0.74026800 1
Li Li6 1 0.00973200 0.75000000 0.25973200 1
Li Li7 1 0.25000000 0.75000000 0.50000000 1
Li Li8 1 0.50973200 0.25000000 0.25973200 1
Li Li9 1 0.75000000 0.25000000 0.50000000 1
Ga Ga10 1 0.75000000 0.75000000 0.00000000 1
Ga Ga11 1 0.25000000 0.25000000 0.00000000 1
O O12 1 0.05831700 0.94364200 0.65034800 1
O O13 1 0.20670600 0.55635800 0.11467500 1
O O14 1 0.79329400 0.44364200 0.88532500 1
O O15 1 0.55831700 0.90796900 0.11467500 1
O O16 1 0.94168300 0.05635800 0.34965200 1
O O17 1 0.70670600 0.59203100 0.65034800 1
O O18 1 0.44168300 0.09203100 0.88532500 1
O O19 1 0.29329400 0.40796900 0.34965200 1
| null |
Description: formula is Cs2Li3GaO4 e_above_hull is 0.0 and spacegroup is 72. Generate the CIF file for this compound.
|
# generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61400600
_cell_length_b 4.65220800
_cell_length_c 9.53219135
_cell_angle_alpha 89.08844679
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnOF
_chemical_formula_sum 'Mn6 O6 F6'
_cell_volume 204.58560124
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.03577400 0.28236900 0.91690700 1
Mn Mn1 1 0.98498200 0.21491700 0.24826800 1
Mn Mn2 1 0.98513600 0.21977400 0.58547100 1
Mn Mn3 1 0.48498200 0.78508300 0.75173200 1
Mn Mn4 1 0.53577400 0.71763100 0.08309300 1
Mn Mn5 1 0.48513600 0.78022600 0.41452900 1
O O6 1 0.17358500 0.04488200 0.41140800 1
O O7 1 0.18860600 0.08251900 0.75203000 1
O O8 1 0.68860600 0.91748100 0.24797000 1
O O9 1 0.67358500 0.95511800 0.58859200 1
O O10 1 0.33607700 0.57189200 0.91674800 1
O O11 1 0.83607700 0.42810800 0.08325200 1
F F12 1 0.23434400 0.02294900 0.08351200 1
F F13 1 0.73434400 0.97705100 0.91648800 1
F F14 1 0.28832900 0.51874700 0.25480600 1
F F15 1 0.27316500 0.55293400 0.57400600 1
F F16 1 0.77316500 0.44706600 0.42599400 1
F F17 1 0.78832900 0.48125300 0.74519400 1
| null |
Description: formula is MnOF e_above_hull is 0.0411477448611101 and spacegroup is 4. Generate the CIF file for this compound.
|
# generated using pymatgen
data_ErVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29323100
_cell_length_b 5.71851800
_cell_length_c 7.61188000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErVO3
_chemical_formula_sum 'Er4 V4 O12'
_cell_volume 230.40732022
_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 0.47876100 0.42832000 0.75000000 1
Er Er1 1 0.97876100 0.07168000 0.25000000 1
Er Er2 1 0.02123900 0.92832000 0.75000000 1
Er Er3 1 0.52123900 0.57168000 0.25000000 1
V V4 1 0.00000000 0.50000000 0.50000000 1
V V5 1 0.50000000 0.00000000 0.50000000 1
V V6 1 0.50000000 0.00000000 0.00000000 1
V V7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.69257200 0.31282500 0.43839300 1
O O9 1 0.19257200 0.18717500 0.56160700 1
O O10 1 0.80742800 0.81282500 0.06160700 1
O O11 1 0.30742800 0.68717500 0.93839300 1
O O12 1 0.30742800 0.68717500 0.56160700 1
O O13 1 0.80742800 0.81282500 0.43839300 1
O O14 1 0.19257200 0.18717500 0.93839300 1
O O15 1 0.69257200 0.31282500 0.06160700 1
O O16 1 0.12372600 0.44977100 0.25000000 1
O O17 1 0.62372600 0.05022900 0.75000000 1
O O18 1 0.37627400 0.94977100 0.25000000 1
O O19 1 0.87627400 0.55022900 0.75000000 1
| null |
Description: formula is ErVO3 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound.
|
# generated using pymatgen
data_YbAl3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62701678
_cell_length_b 6.62701678
_cell_length_c 6.62701678
_cell_angle_alpha 143.71910840
_cell_angle_beta 143.71910840
_cell_angle_gamma 52.24753093
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAl3Au
_chemical_formula_sum 'Yb1 Al3 Au1'
_cell_volume 101.32249582
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00346400 0.00346400 0.00000000 1
Al Al1 1 0.74879900 0.24879900 0.50000000 1
Al Al2 1 0.24879900 0.74879900 0.50000000 1
Al Al3 1 0.39213400 0.39213400 0.00000000 1
Au Au4 1 0.60680400 0.60680400 0.00000000 1
| null |
Description: formula is YbAl3Au e_above_hull is 0.0 and spacegroup is 107. Generate the CIF file for this compound.
|
# generated using pymatgen
data_K2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61730504
_cell_length_b 7.61730504
_cell_length_c 7.61730504
_cell_angle_alpha 139.73930879
_cell_angle_beta 139.73930879
_cell_angle_gamma 58.24933564
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2O
_chemical_formula_sum 'K4 O2'
_cell_volume 182.92430302
_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 0.29989600 0.29989600 0.00000000 1
K K1 1 0.70010400 0.70010400 0.00000000 1
K K2 1 0.45010400 0.95010400 0.50000000 1
K K3 1 0.04989600 0.54989600 0.50000000 1
O O4 1 0.25000000 0.75000000 0.50000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
| null |
Description: formula is K2O e_above_hull is 0.0394552199999993 and spacegroup is 141. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Rb2NbAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.92598086
_cell_length_b 12.41543394
_cell_length_c 7.59468772
_cell_angle_alpha 84.55662052
_cell_angle_beta 62.56198879
_cell_angle_gamma 32.88139069
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NbAgS4
_chemical_formula_sum 'Rb4 Nb2 Ag2 S8'
_cell_volume 503.16648937
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.07097800 0.07097800 0.42902200 1
Rb Rb1 1 0.17902200 0.17902200 0.82097800 1
Rb Rb2 1 0.42902200 0.42902200 0.07097800 1
Rb Rb3 1 0.82097800 0.82097800 0.17902200 1
Nb Nb4 1 0.00000000 0.00000000 0.00000000 1
Nb Nb5 1 0.25000000 0.25000000 0.25000000 1
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1
Ag Ag7 1 0.75000000 0.75000000 0.75000000 1
S S8 1 0.06094600 0.82777800 0.74210800 1
S S9 1 0.36916900 0.74210800 0.82777800 1
S S10 1 0.74210800 0.36916900 0.06094600 1
S S11 1 0.82777800 0.06094600 0.36916900 1
S S12 1 0.18905400 0.42222200 0.50789200 1
S S13 1 0.42222200 0.18905400 0.88083100 1
S S14 1 0.50789200 0.88083100 0.18905400 1
S S15 1 0.88083100 0.50789200 0.42222200 1
| null |
Description: formula is Rb2NbAgS4 e_above_hull is 0.0 and spacegroup is 70. Generate the CIF file for this compound.
|
# generated using pymatgen
data_Ho3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27987143
_cell_length_b 8.27987143
_cell_length_c 8.27987201
_cell_angle_alpha 109.47121498
_cell_angle_beta 109.47122346
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Cu3Sb4
_chemical_formula_sum 'Ho6 Cu6 Sb8'
_cell_volume 436.96729604
_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 0.87500000 0.25000000 0.12500000 1
Ho Ho1 1 0.62500000 0.75000000 0.37500000 1
Ho Ho2 1 0.25000000 0.12500000 0.87500000 1
Ho Ho3 1 0.75000000 0.37500000 0.62500000 1
Ho Ho4 1 0.12500000 0.87500000 0.25000000 1
Ho Ho5 1 0.37500000 0.62500000 0.75000000 1
Cu Cu6 1 0.37500000 0.25000000 0.62500000 1
Cu Cu7 1 0.12500000 0.75000000 0.87500000 1
Cu Cu8 1 0.25000000 0.62500000 0.37500000 1
Cu Cu9 1 0.75000000 0.87500000 0.12500000 1
Cu Cu10 1 0.62500000 0.37500000 0.25000000 1
Cu Cu11 1 0.87500000 0.12500000 0.75000000 1
Sb Sb12 1 0.65978400 0.50000000 0.00000000 1
Sb Sb13 1 0.50000000 0.00000000 0.65978400 1
Sb Sb14 1 0.00000000 0.65978400 0.50000000 1
Sb Sb15 1 0.84021600 0.84021600 0.84021600 1
Sb Sb16 1 0.50000000 0.00000000 0.15978400 1
Sb Sb17 1 0.15978400 0.50000000 0.00000000 1
Sb Sb18 1 0.00000000 0.15978400 0.50000000 1
Sb Sb19 1 0.34021600 0.34021600 0.34021600 1
| null |
Description: formula is Ho3Cu3Sb4 e_above_hull is 0.0 and spacegroup is 220. Generate the CIF file for this compound.
|
# generated using pymatgen
data_U3Sb4Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31184855
_cell_length_b 8.31184855
_cell_length_c 8.31184855
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Sb4Rh3
_chemical_formula_sum 'U6 Sb8 Rh6'
_cell_volume 442.04957148
_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
U U0 1 0.37500000 0.25000000 0.62500000 1
U U1 1 0.12500000 0.75000000 0.87500000 1
U U2 1 0.62500000 0.37500000 0.25000000 1
U U3 1 0.87500000 0.12500000 0.75000000 1
U U4 1 0.25000000 0.62500000 0.37500000 1
U U5 1 0.75000000 0.87500000 0.12500000 1
Sb Sb6 1 0.50000000 0.00000000 0.82443300 1
Sb Sb7 1 0.82443300 0.50000000 0.00000000 1
Sb Sb8 1 0.00000000 0.82443300 0.50000000 1
Sb Sb9 1 0.67556700 0.67556700 0.67556700 1
Sb Sb10 1 0.32443300 0.50000000 0.00000000 1
Sb Sb11 1 0.50000000 0.00000000 0.32443300 1
Sb Sb12 1 0.00000000 0.32443300 0.50000000 1
Sb Sb13 1 0.17556700 0.17556700 0.17556700 1
Rh Rh14 1 0.87500000 0.25000000 0.12500000 1
Rh Rh15 1 0.62500000 0.75000000 0.37500000 1
Rh Rh16 1 0.12500000 0.87500000 0.25000000 1
Rh Rh17 1 0.37500000 0.62500000 0.75000000 1
Rh Rh18 1 0.25000000 0.12500000 0.87500000 1
Rh Rh19 1 0.75000000 0.37500000 0.62500000 1
| null |
Description: formula is U3Sb4Rh3 e_above_hull is 0.0 and spacegroup is 220. Generate the CIF file for this compound.
|
# generated using pymatgen
data_EuMgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54708500
_cell_length_b 7.66810300
_cell_length_c 8.50153300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuMgGe
_chemical_formula_sum 'Eu4 Mg4 Ge4'
_cell_volume 296.42733901
_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
Eu Eu0 1 0.25000000 0.98257700 0.68219400 1
Eu Eu1 1 0.25000000 0.48257700 0.81780600 1
Eu Eu2 1 0.75000000 0.51742300 0.18219400 1
Eu Eu3 1 0.75000000 0.01742300 0.31780600 1
Mg Mg4 1 0.75000000 0.64438500 0.56436000 1
Mg Mg5 1 0.75000000 0.14438500 0.93564000 1
Mg Mg6 1 0.25000000 0.85561500 0.06436000 1
Mg Mg7 1 0.25000000 0.35561500 0.43564000 1
Ge Ge8 1 0.75000000 0.27374100 0.61228300 1
Ge Ge9 1 0.75000000 0.77374100 0.88771700 1
Ge Ge10 1 0.25000000 0.22625900 0.11228300 1
Ge Ge11 1 0.25000000 0.72625900 0.38771700 1
| null |
Description: formula is EuMgGe e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound.
|
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