output
stringlengths 692
1.73k
⌀ | instruction
null | input
stringlengths 102
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# generated using pymatgen
data_Na3MnCoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97762755
_cell_length_b 7.97762755
_cell_length_c 5.63711369
_cell_angle_alpha 72.48857871
_cell_angle_beta 72.48857871
_cell_angle_gamma 21.88936910
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3MnCoNiO6
_chemical_formula_sum 'Na3 Mn1 Co1 Ni1 O6'
_cell_volume 127.31533261
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.33348900 0.33348900 0.00178500 1
Na Na1 1 0.99987700 0.99987700 0.99972500 1
Na Na2 1 0.66797500 0.66797500 0.99566200 1
Mn Mn3 1 0.50017700 0.50017700 0.50073300 1
Co Co4 1 0.82626400 0.82626400 0.49349200 1
Ni Ni5 1 0.16703600 0.16703600 0.50580000 1
O O6 1 0.92768300 0.92768300 0.69008100 1
O O7 1 0.58132100 0.58132100 0.69828000 1
O O8 1 0.25880500 0.25880500 0.71081800 1
O O9 1 0.07075400 0.07075400 0.30547000 1
O O10 1 0.75122900 0.75122900 0.29142500 1
O O11 1 0.41538900 0.41538900 0.30672800 1
| null | Description: formula is Na3MnCoNiO6 e_above_hull is 0.0430011104166663 and spacegroup is 8. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nd(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80986360
_cell_length_b 6.80986360
_cell_length_c 6.80986360
_cell_angle_alpha 98.37904047
_cell_angle_beta 98.37904047
_cell_angle_gamma 135.11768988
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Al2Cu)4
_chemical_formula_sum 'Nd1 Al8 Cu4'
_cell_volume 205.97104146
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.27877800 0.50000000 0.77877800 1
Al Al2 1 0.50000000 0.72122200 0.22122200 1
Al Al3 1 0.65106000 0.00000000 0.65106000 1
Al Al4 1 0.00000000 0.34894000 0.34894000 1
Al Al5 1 0.00000000 0.65106000 0.65106000 1
Al Al6 1 0.34894000 0.00000000 0.34894000 1
Al Al7 1 0.72122200 0.50000000 0.22122200 1
Al Al8 1 0.50000000 0.27877800 0.77877800 1
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1
| null | Description: formula is Nd(Al2Cu)4 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiMnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16442336
_cell_length_b 4.16442336
_cell_length_c 4.16442336
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnIr2
_chemical_formula_sum 'Li1 Mn1 Ir2'
_cell_volume 51.06809118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is LiMnIr2 e_above_hull is 0.0180746750000002 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85878300
_cell_length_b 5.34539600
_cell_length_c 12.34309100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCSN
_chemical_formula_sum 'Li4 C4 S4 N4'
_cell_volume 254.59752165
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.43864100 0.90123400 1
Li Li1 1 0.25000000 0.06135900 0.40123400 1
Li Li2 1 0.75000000 0.56135900 0.09876600 1
Li Li3 1 0.75000000 0.93864100 0.59876600 1
C C4 1 0.25000000 0.38955700 0.60946800 1
C C5 1 0.25000000 0.11044300 0.10946800 1
C C6 1 0.75000000 0.61044300 0.39053200 1
C C7 1 0.75000000 0.88955700 0.89053200 1
S S8 1 0.25000000 0.63771000 0.68582700 1
S S9 1 0.25000000 0.86229000 0.18582700 1
S S10 1 0.75000000 0.36229000 0.31417300 1
S S11 1 0.75000000 0.13771000 0.81417300 1
N N12 1 0.25000000 0.20581500 0.55471500 1
N N13 1 0.25000000 0.29418500 0.05471500 1
N N14 1 0.75000000 0.79418500 0.44528500 1
N N15 1 0.75000000 0.70581500 0.94528500 1
| null | Description: formula is LiCSN e_above_hull is 0.0488470295535705 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_La2EuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58418904
_cell_length_b 7.58418904
_cell_length_c 7.58418904
_cell_angle_alpha 109.26701102
_cell_angle_beta 109.26701102
_cell_angle_gamma 109.88041642
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2EuS4
_chemical_formula_sum 'La4 Eu2 S8'
_cell_volume 335.80636996
_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 0.62500000 0.24680700 0.12180700 1
La La1 1 0.49680700 0.37500000 0.62180700 1
La La2 1 0.12500000 0.50319300 0.87819300 1
La La3 1 0.75319300 0.87500000 0.37819300 1
Eu Eu4 1 0.25000000 0.75000000 0.50000000 1
Eu Eu5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.72623000 0.12807900 0.74934300 1
S S7 1 0.22688700 0.12873600 0.75065700 1
S S8 1 0.02311300 0.27377000 0.40184900 1
S S9 1 0.37807900 0.47623000 0.24934300 1
S S10 1 0.87126400 0.62192100 0.09815100 1
S S11 1 0.52377000 0.77311300 0.90184900 1
S S12 1 0.87192100 0.62126400 0.59815100 1
S S13 1 0.37873600 0.97688700 0.25065700 1
| null | Description: formula is La2EuS4 e_above_hull is 0.0 and spacegroup is 122. Generate the CIF file for this compound. |
# generated using pymatgen
data_Yb3Ga9Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15825496
_cell_length_b 8.15825496
_cell_length_c 8.15825496
_cell_angle_alpha 149.44334390
_cell_angle_beta 106.91890144
_cell_angle_gamma 81.24876497
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Ga9Pt2
_chemical_formula_sum 'Yb3 Ga9 Pt2'
_cell_volume 258.63488634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Yb Yb1 1 0.20173300 0.20173300 0.00000000 1
Yb Yb2 1 0.79826700 0.79826700 0.00000000 1
Ga Ga3 1 0.64368800 0.36359200 0.28009600 1
Ga Ga4 1 0.35631200 0.63640800 0.71990400 1
Ga Ga5 1 0.08349500 0.36359200 0.71990400 1
Ga Ga6 1 0.91650500 0.63640800 0.28009600 1
Ga Ga7 1 0.52367200 0.15673200 0.36694000 1
Ga Ga8 1 0.47632800 0.84326800 0.63306000 1
Ga Ga9 1 0.78979200 0.15673200 0.63306000 1
Ga Ga10 1 0.21020800 0.84326800 0.36694000 1
Ga Ga11 1 0.00000000 0.50000000 0.50000000 1
Pt Pt12 1 0.18182900 0.00000000 0.18182900 1
Pt Pt13 1 0.81817100 0.00000000 0.81817100 1
| null | Description: formula is Yb3Ga9Pt2 e_above_hull is 0.0 and spacegroup is 71. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaLiCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41836170
_cell_length_b 8.41836170
_cell_length_c 3.40376100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999762
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiCO3
_chemical_formula_sum 'Na3 Li3 C3 O9'
_cell_volume 208.90308943
_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
Na Na0 1 0.34448200 0.34448200 0.50000000 1
Na Na1 1 0.00000000 0.65551800 0.50000000 1
Na Na2 1 0.65551800 0.00000000 0.50000000 1
Li Li3 1 0.71021100 0.71021100 0.00000000 1
Li Li4 1 0.28978900 0.00000000 0.00000000 1
Li Li5 1 0.00000000 0.28978900 0.00000000 1
C C6 1 0.66666700 0.33333300 0.00000000 1
C C7 1 0.33333300 0.66666700 0.00000000 1
C C8 1 0.00000000 0.00000000 0.50000000 1
O O9 1 0.84552400 0.84552400 0.50000000 1
O O10 1 0.23652200 0.74803000 0.00000000 1
O O11 1 0.48849300 0.25197000 0.00000000 1
O O12 1 0.15447600 0.00000000 0.50000000 1
O O13 1 0.00000000 0.15447600 0.50000000 1
O O14 1 0.74803000 0.23652200 0.00000000 1
O O15 1 0.51150700 0.76347800 0.00000000 1
O O16 1 0.25197000 0.48849300 0.00000000 1
O O17 1 0.76347800 0.51150700 0.00000000 1
| null | Description: formula is NaLiCO3 e_above_hull is 0.0093678168518511 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_Na2BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98276482
_cell_length_b 5.98276482
_cell_length_c 5.95252810
_cell_angle_alpha 80.19609968
_cell_angle_beta 80.19609968
_cell_angle_gamma 119.79711733
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2BiO3
_chemical_formula_sum 'Na4 Bi2 O6'
_cell_volume 173.91052398
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.84116800 0.15883200 0.50000000 1
Na Na1 1 0.15883200 0.84116800 0.50000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
Bi Bi4 1 0.33313100 0.66686900 0.00000000 1
Bi Bi5 1 0.66686900 0.33313100 0.00000000 1
O O6 1 0.71400900 0.71400900 0.77476600 1
O O7 1 0.92651600 0.56285600 0.21908700 1
O O8 1 0.56285600 0.92651600 0.21908700 1
O O9 1 0.07348400 0.43714400 0.78091300 1
O O10 1 0.43714400 0.07348400 0.78091300 1
O O11 1 0.28599100 0.28599100 0.22523400 1
| null | Description: formula is Na2BiO3 e_above_hull is 0.033273451666667 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_InBiS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93575700
_cell_length_b 6.67033000
_cell_length_c 9.94385815
_cell_angle_alpha 88.66672546
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InBiS3
_chemical_formula_sum 'In2 Bi2 S6'
_cell_volume 260.98342278
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.25000000 0.75442400 0.99709400 1
In In1 1 0.75000000 0.24557600 0.00290600 1
Bi Bi2 1 0.25000000 0.39582700 0.34910200 1
Bi Bi3 1 0.75000000 0.60417300 0.65089800 1
S S4 1 0.75000000 0.25124100 0.51113600 1
S S5 1 0.25000000 0.74875900 0.48886400 1
S S6 1 0.25000000 0.42781400 0.85087200 1
S S7 1 0.75000000 0.57218600 0.14912800 1
S S8 1 0.25000000 0.08207900 0.14341200 1
S S9 1 0.75000000 0.91792100 0.85658800 1
| null | Description: formula is InBiS3 e_above_hull is 0.0033355422500012 and spacegroup is 11. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89161618
_cell_length_b 4.89161618
_cell_length_c 4.00442400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.33985884
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlNi4
_chemical_formula_sum 'Tb1 Al1 Ni4'
_cell_volume 84.33351045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.16630600 0.83369400 0.00000000 1
Ni Ni3 1 0.83369400 0.16630600 0.00000000 1
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1
| null | Description: formula is TbAlNi4 e_above_hull is 0.0 and spacegroup is 65. Generate the CIF file for this compound. |
# generated using pymatgen
data_CdIn3Te4As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39789338
_cell_length_b 7.86179184
_cell_length_c 7.75471327
_cell_angle_alpha 100.12584288
_cell_angle_beta 114.19208370
_cell_angle_gamma 65.68166638
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdIn3Te4As
_chemical_formula_sum 'Cd1 In3 Te4 As1'
_cell_volume 324.21675527
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00160300 0.00886100 0.00462500 1
In In1 1 0.58154200 0.20673400 0.38728100 1
In In2 1 0.20949100 0.39599000 0.81573100 1
In In3 1 0.81140200 0.59021500 0.19376400 1
Te Te4 1 0.35556300 0.70385600 0.87843700 1
Te Te5 1 0.97379900 0.89444200 0.32385900 1
Te Te6 1 0.53783600 0.08129200 0.68999400 1
Te Te7 1 0.73070100 0.52041000 0.50827300 1
As As8 1 0.14806300 0.29820100 0.09803500 1
| null | Description: formula is CdIn3Te4As e_above_hull is 0.0094050166666668 and spacegroup is 1. Generate the CIF file for this compound. |
# generated using pymatgen
data_TiCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33620500
_cell_length_b 4.49819700
_cell_length_c 13.03164300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCu4
_chemical_formula_sum 'Ti4 Cu16'
_cell_volume 254.18355621
_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
Ti Ti0 1 0.25000000 0.15917900 0.59671000 1
Ti Ti1 1 0.25000000 0.65917900 0.90329000 1
Ti Ti2 1 0.75000000 0.84082100 0.40329000 1
Ti Ti3 1 0.75000000 0.34082100 0.09671000 1
Cu Cu4 1 0.25000000 0.16344600 0.00303900 1
Cu Cu5 1 0.25000000 0.66344600 0.49696100 1
Cu Cu6 1 0.75000000 0.83655400 0.99696100 1
Cu Cu7 1 0.75000000 0.33655400 0.50303900 1
Cu Cu8 1 0.25000000 0.16362100 0.79866800 1
Cu Cu9 1 0.25000000 0.66362100 0.70133200 1
Cu Cu10 1 0.75000000 0.83637900 0.20133200 1
Cu Cu11 1 0.75000000 0.33637900 0.29866800 1
Cu Cu12 1 0.25000000 0.17893500 0.39529900 1
Cu Cu13 1 0.25000000 0.67893500 0.10470100 1
Cu Cu14 1 0.75000000 0.82106500 0.60470100 1
Cu Cu15 1 0.75000000 0.32106500 0.89529900 1
Cu Cu16 1 0.25000000 0.16795900 0.20224000 1
Cu Cu17 1 0.25000000 0.66795900 0.29776000 1
Cu Cu18 1 0.75000000 0.83204100 0.79776000 1
Cu Cu19 1 0.75000000 0.33204100 0.70224000 1
| null | Description: formula is TiCu4 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51430988
_cell_length_b 4.51430988
_cell_length_c 10.28414900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999822
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaS
_chemical_formula_sum 'Na4 S4'
_cell_volume 181.50213345
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.00000000 0.00000000 0.50000000 1
Na Na2 1 0.33333300 0.66666700 0.25000000 1
Na Na3 1 0.66666700 0.33333300 0.75000000 1
S S4 1 0.33333300 0.66666700 0.64455100 1
S S5 1 0.66666700 0.33333300 0.14455100 1
S S6 1 0.66666700 0.33333300 0.35544900 1
S S7 1 0.33333300 0.66666700 0.85544900 1
| null | Description: formula is NaS e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15302050
_cell_length_b 3.15302050
_cell_length_c 5.12425300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001056
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoO2
_chemical_formula_sum 'Li2 Co1 O2'
_cell_volume 44.11789059
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.64253100 1
Li Li1 1 0.66666700 0.33333300 0.35746900 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.33333300 0.66666700 0.23712700 1
O O4 1 0.66666700 0.33333300 0.76287300 1
| null | Description: formula is Li2CoO2 e_above_hull is 0.0390634027000009 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2NaMoI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51144998
_cell_length_b 8.51144998
_cell_length_c 8.51144998
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaMoI6
_chemical_formula_sum 'Cs2 Na1 Mo1 I6'
_cell_volume 436.00920300
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.76522800 0.23477200 0.23477200 1
I I5 1 0.23477200 0.23477200 0.76522800 1
I I6 1 0.23477200 0.76522800 0.76522800 1
I I7 1 0.23477200 0.76522800 0.23477200 1
I I8 1 0.76522800 0.23477200 0.76522800 1
I I9 1 0.76522800 0.76522800 0.23477200 1
| null | Description: formula is Cs2NaMoI6 e_above_hull is 0.0713576237083351 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nd(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82843910
_cell_length_b 5.82843910
_cell_length_c 5.82843910
_cell_angle_alpha 137.21871120
_cell_angle_beta 137.21871120
_cell_angle_gamma 62.10171091
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(SiPt)2
_chemical_formula_sum 'Nd1 Si2 Pt2'
_cell_volume 90.25702145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62011200 0.62011200 0.00000000 1
Si Si2 1 0.37988800 0.37988800 0.00000000 1
Pt Pt3 1 0.75000000 0.25000000 0.50000000 1
Pt Pt4 1 0.25000000 0.75000000 0.50000000 1
| null | Description: formula is Nd(SiPt)2 e_above_hull is 0.0763620000000004 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48471018
_cell_length_b 4.48471018
_cell_length_c 7.38158900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000270
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGeAu
_chemical_formula_sum 'Tb2 Ge2 Au2'
_cell_volume 128.57284260
_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 0.00000000 0.00000000 0.75005700 1
Tb Tb1 1 0.00000000 0.00000000 0.25005700 1
Ge Ge2 1 0.66666700 0.33333300 0.95591500 1
Ge Ge3 1 0.33333300 0.66666700 0.45591500 1
Au Au4 1 0.66666700 0.33333300 0.53402800 1
Au Au5 1 0.33333300 0.66666700 0.03402800 1
| null | Description: formula is TbGeAu e_above_hull is 0.0 and spacegroup is 186. Generate the CIF file for this compound. |
# generated using pymatgen
data_KSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97041255
_cell_length_b 6.97041255
_cell_length_c 6.97041317
_cell_angle_alpha 46.25064804
_cell_angle_beta 46.25064804
_cell_angle_gamma 46.25064605
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSbO3
_chemical_formula_sum 'K2 Sb2 O6'
_cell_volume 161.28228927
_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 0.63891600 0.63891600 0.63891600 1
K K1 1 0.36108400 0.36108400 0.36108400 1
Sb Sb2 1 0.83575700 0.83575700 0.83575700 1
Sb Sb3 1 0.16424300 0.16424300 0.16424300 1
O O4 1 0.83554400 0.03492800 0.44264800 1
O O5 1 0.44264800 0.83554400 0.03492800 1
O O6 1 0.03492800 0.44264800 0.83554400 1
O O7 1 0.16445600 0.96507200 0.55735200 1
O O8 1 0.55735200 0.16445600 0.96507200 1
O O9 1 0.96507200 0.55735200 0.16445600 1
| null | Description: formula is KSbO3 e_above_hull is 0.0 and spacegroup is 148. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57798608
_cell_length_b 4.57798608
_cell_length_c 4.57798608
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HgGe
_chemical_formula_sum 'Li2 Hg1 Ge1'
_cell_volume 67.84352504
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Li2HgGe e_above_hull is 0.0522380606249996 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_YLu(BIr)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39752700
_cell_length_b 5.39752700
_cell_length_c 7.45430100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YLu(BIr)8
_chemical_formula_sum 'Y1 Lu1 B8 Ir8'
_cell_volume 217.16837030
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.50000000 1
Lu Lu1 1 0.50000000 0.50000000 0.00000000 1
B B2 1 0.32714300 0.00000000 0.15310900 1
B B3 1 0.67285700 0.00000000 0.15310900 1
B B4 1 0.50000000 0.82774800 0.65355500 1
B B5 1 0.50000000 0.17225200 0.65355500 1
B B6 1 0.17225200 0.50000000 0.34644500 1
B B7 1 0.82774800 0.50000000 0.34644500 1
B B8 1 0.00000000 0.67285700 0.84689100 1
B B9 1 0.00000000 0.32714300 0.84689100 1
Ir Ir10 1 0.75073500 0.00000000 0.85684400 1
Ir Ir11 1 0.24926500 0.00000000 0.85684400 1
Ir Ir12 1 0.50000000 0.25152900 0.35359300 1
Ir Ir13 1 0.50000000 0.74847100 0.35359300 1
Ir Ir14 1 0.74847100 0.50000000 0.64640700 1
Ir Ir15 1 0.25152900 0.50000000 0.64640700 1
Ir Ir16 1 0.00000000 0.24926500 0.14315600 1
Ir Ir17 1 0.00000000 0.75073500 0.14315600 1
| null | Description: formula is YLu(BIr)8 e_above_hull is 0.0267232327777815 and spacegroup is 115. Generate the CIF file for this compound. |
# generated using pymatgen
data_FeCoSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27083900
_cell_length_b 5.74183700
_cell_length_c 6.47423013
_cell_angle_alpha 89.86441176
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoSb4
_chemical_formula_sum 'Fe1 Co1 Sb4'
_cell_volume 121.58974380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
Sb Sb2 1 0.50000000 0.30450600 0.14381200 1
Sb Sb3 1 0.50000000 0.69549400 0.85618800 1
Sb Sb4 1 0.00000000 0.80492500 0.35446100 1
Sb Sb5 1 0.00000000 0.19507500 0.64553900 1
| null | Description: formula is FeCoSb4 e_above_hull is 0.0304653774999996 and spacegroup is 10. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiAlCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15647407
_cell_length_b 4.15647407
_cell_length_c 4.15647407
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAlCu2
_chemical_formula_sum 'Li1 Al1 Cu2'
_cell_volume 50.77620380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is LiAlCu2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45343521
_cell_length_b 8.45343521
_cell_length_c 5.17871400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.76735609
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sc
_chemical_formula_sum 'Mg4 Sc2'
_cell_volume 140.02418467
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.11099800 0.88900200 0.25000000 1
Mg Mg1 1 0.77704300 0.22295700 0.25000000 1
Mg Mg2 1 0.88900200 0.11099800 0.75000000 1
Mg Mg3 1 0.22295700 0.77704300 0.75000000 1
Sc Sc4 1 0.44395400 0.55604600 0.25000000 1
Sc Sc5 1 0.55604600 0.44395400 0.75000000 1
| null | Description: formula is Mg2Sc e_above_hull is 0.0053727899999995 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77274800
_cell_length_b 5.64939900
_cell_length_c 5.65908464
_cell_angle_alpha 65.36232642
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li2 Fe2 F8'
_cell_volume 138.69562552
_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 0.00000000 0.50000000 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
Fe Fe2 1 0.50000000 0.00000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.70688400 0.85756800 0.83976300 1
F F5 1 0.79311600 0.85756800 0.33976300 1
F F6 1 0.31454200 0.67292700 0.63758000 1
F F7 1 0.18545800 0.67292700 0.13758000 1
F F8 1 0.81454200 0.32707300 0.86242000 1
F F9 1 0.68545800 0.32707300 0.36242000 1
F F10 1 0.20688400 0.14243200 0.66023700 1
F F11 1 0.29311600 0.14243200 0.16023700 1
| null | Description: formula is LiFeF4 e_above_hull is 0.0092467051851858 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ti2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75322646
_cell_length_b 4.75322646
_cell_length_c 5.64179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000644
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Sn
_chemical_formula_sum 'Ti4 Sn2'
_cell_volume 110.38875639
_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 0.66666700 0.33333300 0.25000000 1
Ti Ti1 1 0.33333300 0.66666700 0.75000000 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1
Sn Sn4 1 0.66666700 0.33333300 0.75000000 1
Sn Sn5 1 0.33333300 0.66666700 0.25000000 1
| null | Description: formula is Ti2Sn e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiSmGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22309545
_cell_length_b 7.22309545
_cell_length_c 4.33438400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999500
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSmGe
_chemical_formula_sum 'Li3 Sm3 Ge3'
_cell_volume 195.84150884
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.23294100 0.00000000 0.50000000 1
Li Li1 1 0.76705900 0.76705900 0.50000000 1
Li Li2 1 0.00000000 0.23294100 0.50000000 1
Sm Sm3 1 0.00000000 0.57949400 0.00000000 1
Sm Sm4 1 0.57949400 0.00000000 0.00000000 1
Sm Sm5 1 0.42050600 0.42050600 0.00000000 1
Ge Ge6 1 0.33333300 0.66666700 0.50000000 1
Ge Ge7 1 0.66666700 0.33333300 0.50000000 1
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is LiSmGe e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_K2ScTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60952649
_cell_length_b 6.60952649
_cell_length_c 6.60952649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ScTlF6
_chemical_formula_sum 'K2 Sc1 Tl1 F6'
_cell_volume 204.17193478
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.78260000 0.21740000 0.21740000 1
F F5 1 0.21740000 0.21740000 0.78260000 1
F F6 1 0.21740000 0.78260000 0.78260000 1
F F7 1 0.21740000 0.78260000 0.21740000 1
F F8 1 0.78260000 0.21740000 0.78260000 1
F F9 1 0.78260000 0.78260000 0.21740000 1
| null | Description: formula is K2ScTlF6 e_above_hull is 0.0540215859166659 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_CaLaMnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60984294
_cell_length_b 5.77462000
_cell_length_c 8.07235025
_cell_angle_alpha 89.99872078
_cell_angle_beta 90.72030227
_cell_angle_gamma 90.00005527
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaMnMoO6
_chemical_formula_sum 'Ca2 La2 Mn2 Mo2 O12'
_cell_volume 261.48079084
_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 0.48869200 0.44462200 0.25447900 1
Ca Ca1 1 0.98869500 0.05539500 0.75446900 1
La La2 1 0.00912300 0.94712900 0.24360600 1
La La3 1 0.50913800 0.55286500 0.74360600 1
Mn Mn4 1 0.00032400 0.49761900 0.99987200 1
Mn Mn5 1 0.50033100 0.00233700 0.49986400 1
Mo Mo6 1 0.50057900 0.00207200 0.99892500 1
Mo Mo7 1 0.00058700 0.49791200 0.49893300 1
O O8 1 0.09850000 0.46014200 0.74287700 1
O O9 1 0.59845600 0.03985900 0.24286200 1
O O10 1 0.17929200 0.21834300 0.44778300 1
O O11 1 0.67932700 0.28165100 0.94774500 1
O O12 1 0.20608100 0.19273100 0.05127200 1
O O13 1 0.70608500 0.30726000 0.55128300 1
O O14 1 0.29624600 0.69015500 0.44844000 1
O O15 1 0.79625500 0.80986100 0.94845700 1
O O16 1 0.32456800 0.72017300 0.05483000 1
O O17 1 0.82460800 0.77985200 0.55480100 1
O O18 1 0.39656500 0.96449000 0.75794500 1
O O19 1 0.89654900 0.53553300 0.25794800 1
| null | Description: formula is CaLaMnMoO6 e_above_hull is 0.0631494012416666 and spacegroup is 7. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cr2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94430285
_cell_length_b 6.94430285
_cell_length_c 6.94430231
_cell_angle_alpha 54.49979547
_cell_angle_beta 54.49979547
_cell_angle_gamma 54.49979337
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2Se3
_chemical_formula_sum 'Cr4 Se6'
_cell_volume 206.43030664
_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 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 0.50000000 0.50000000 0.50000000 1
Cr Cr2 1 0.67609500 0.67609500 0.67609500 1
Cr Cr3 1 0.32390500 0.32390500 0.32390500 1
Se Se4 1 0.73792400 0.09583300 0.40375100 1
Se Se5 1 0.40375100 0.73792400 0.09583300 1
Se Se6 1 0.09583300 0.40375100 0.73792400 1
Se Se7 1 0.26207600 0.90416700 0.59624900 1
Se Se8 1 0.59624900 0.26207600 0.90416700 1
Se Se9 1 0.90416700 0.59624900 0.26207600 1
| null | Description: formula is Cr2Se3 e_above_hull is 0.0 and spacegroup is 148. Generate the CIF file for this compound. |
# generated using pymatgen
data_DyTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63105444
_cell_length_b 4.63105444
_cell_length_c 4.63105444
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTaRu2
_chemical_formula_sum 'Dy1 Ta1 Ru2'
_cell_volume 70.23032234
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is DyTaRu2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_HfBeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70796845
_cell_length_b 3.70796845
_cell_length_c 7.13466800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000797
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBeSi
_chemical_formula_sum 'Hf2 Be2 Si2'
_cell_volume 84.95255111
_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 0.00000000 0.00000000 0.50000000 1
Be Be2 1 0.33333300 0.66666700 0.25000000 1
Be Be3 1 0.66666700 0.33333300 0.75000000 1
Si Si4 1 0.33333300 0.66666700 0.75000000 1
Si Si5 1 0.66666700 0.33333300 0.25000000 1
| null | Description: formula is HfBeSi e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_ErGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17836800
_cell_length_b 5.26181399
_cell_length_c 5.69279526
_cell_angle_alpha 93.14931318
_cell_angle_beta 111.52992972
_cell_angle_gamma 66.60635141
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaNi
_chemical_formula_sum 'Er2 Ga2 Ni2'
_cell_volume 106.25147785
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.74436800 0.69912800 0.18786400 1
Er Er1 1 0.25563200 0.30087200 0.81213600 1
Ga Ga2 1 0.57379900 0.25179500 0.39939200 1
Ga Ga3 1 0.42620100 0.74820500 0.60060800 1
Ni Ni4 1 0.04680100 0.11226400 0.20586600 1
Ni Ni5 1 0.95319900 0.88773600 0.79413400 1
| null | Description: formula is ErGaNi e_above_hull is 0.0391636766666696 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82323400
_cell_length_b 4.82323400
_cell_length_c 4.82323400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgH2
_chemical_formula_sum 'Mg4 H8'
_cell_volume 112.20572001
_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
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.15191500 0.84808500 0.34808500 1
H H5 1 0.84808500 0.34808500 0.15191500 1
H H6 1 0.34808500 0.15191500 0.84808500 1
H H7 1 0.65191500 0.65191500 0.65191500 1
H H8 1 0.84808500 0.15191500 0.65191500 1
H H9 1 0.15191500 0.65191500 0.84808500 1
H H10 1 0.65191500 0.84808500 0.15191500 1
H H11 1 0.34808500 0.34808500 0.34808500 1
| null | Description: formula is MgH2 e_above_hull is 0.0310858208333328 and spacegroup is 205. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sm2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41506899
_cell_length_b 5.41506899
_cell_length_c 5.41506899
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2MgCd
_chemical_formula_sum 'Sm2 Mg1 Cd1'
_cell_volume 112.27859856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Sm Sm1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Sm2MgCd e_above_hull is 0.00534897 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2NaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09355233
_cell_length_b 11.09355233
_cell_length_c 11.09355250
_cell_angle_alpha 33.45975831
_cell_angle_beta 33.45975831
_cell_angle_gamma 33.45976157
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaTiF6
_chemical_formula_sum 'Cs4 Na2 Ti2 F12'
_cell_volume 369.60845261
_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 0.71844200 0.71844200 0.71844200 1
Cs Cs1 1 0.28155800 0.28155800 0.28155800 1
Cs Cs2 1 0.87201300 0.87201300 0.87201300 1
Cs Cs3 1 0.12798700 0.12798700 0.12798700 1
Na Na4 1 0.40278000 0.40278000 0.40278000 1
Na Na5 1 0.59722000 0.59722000 0.59722000 1
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1
Ti Ti7 1 0.50000000 0.50000000 0.50000000 1
F F8 1 0.18552600 0.18552600 0.73935900 1
F F9 1 0.73935900 0.18552600 0.18552600 1
F F10 1 0.18552600 0.73935900 0.18552600 1
F F11 1 0.81447400 0.26064100 0.81447400 1
F F12 1 0.81447400 0.81447400 0.26064100 1
F F13 1 0.26064100 0.81447400 0.81447400 1
F F14 1 0.39551800 0.39551800 0.82522100 1
F F15 1 0.82522100 0.39551800 0.39551800 1
F F16 1 0.17477900 0.60448200 0.60448200 1
F F17 1 0.60448200 0.60448200 0.17477900 1
F F18 1 0.60448200 0.17477900 0.60448200 1
F F19 1 0.39551800 0.82522100 0.39551800 1
| null | Description: formula is Cs2NaTiF6 e_above_hull is 0.0004471468333244 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Co2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00527980
_cell_length_b 4.00527980
_cell_length_c 5.01504900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999672
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2Ge
_chemical_formula_sum 'Co4 Ge2'
_cell_volume 69.67412891
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.33333300 0.66666700 0.75000000 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.00000000 0.00000000 0.50000000 1
Co Co3 1 0.66666700 0.33333300 0.25000000 1
Ge Ge4 1 0.66666700 0.33333300 0.75000000 1
Ge Ge5 1 0.33333300 0.66666700 0.25000000 1
| null | Description: formula is Co2Ge e_above_hull is 0.0522390008333326 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tl3BS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99077500
_cell_length_b 5.78985100
_cell_length_c 6.73770184
_cell_angle_alpha 81.83967598
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3BS3
_chemical_formula_sum 'Tl6 B2 S6'
_cell_volume 385.79678622
_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 0.04849000 0.71410600 0.67125000 1
Tl Tl1 1 0.54849000 0.28589400 0.32875000 1
Tl Tl2 1 0.95151000 0.28589400 0.32875000 1
Tl Tl3 1 0.45151000 0.71410600 0.67125000 1
Tl Tl4 1 0.25000000 0.15958300 0.99126300 1
Tl Tl5 1 0.75000000 0.84041700 0.00873700 1
B B6 1 0.25000000 0.61225300 0.26073700 1
B B7 1 0.75000000 0.38774700 0.73926300 1
S S8 1 0.59053300 0.25081500 0.81977700 1
S S9 1 0.09053300 0.74918500 0.18022300 1
S S10 1 0.40946700 0.74918500 0.18022300 1
S S11 1 0.90946700 0.25081500 0.81977700 1
S S12 1 0.75000000 0.66540800 0.57196800 1
S S13 1 0.25000000 0.33459200 0.42803200 1
| null | Description: formula is Tl3BS3 e_above_hull is 0.0 and spacegroup is 11. Generate the CIF file for this compound. |
# generated using pymatgen
data_FeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27132600
_cell_length_b 6.27132600
_cell_length_c 6.27132600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeTe2
_chemical_formula_sum 'Fe4 Te8'
_cell_volume 246.64830279
_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
Fe Fe0 1 0.50000000 0.50000000 0.00000000 1
Fe Fe1 1 0.50000000 0.00000000 0.50000000 1
Fe Fe2 1 0.00000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.13192900 0.86807100 0.36807100 1
Te Te5 1 0.86807100 0.36807100 0.13192900 1
Te Te6 1 0.36807100 0.13192900 0.86807100 1
Te Te7 1 0.63192900 0.63192900 0.63192900 1
Te Te8 1 0.86807100 0.13192900 0.63192900 1
Te Te9 1 0.13192900 0.63192900 0.86807100 1
Te Te10 1 0.63192900 0.86807100 0.13192900 1
Te Te11 1 0.36807100 0.36807100 0.36807100 1
| null | Description: formula is FeTe2 e_above_hull is 0.0449096983333339 and spacegroup is 205. Generate the CIF file for this compound. |
# generated using pymatgen
data_CaTi4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46060840
_cell_length_b 6.46060840
_cell_length_c 6.46060840
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTi4(CuO4)3
_chemical_formula_sum 'Ca1 Ti4 Cu3 O12'
_cell_volume 207.58614451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1
Ti Ti2 1 0.00000000 0.50000000 0.00000000 1
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1
Ti Ti4 1 0.50000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.87448500 0.17718300 0.69730200 1
O O9 1 0.17718300 0.30269800 0.47988100 1
O O10 1 0.12551500 0.82281700 0.30269800 1
O O11 1 0.82281700 0.30269800 0.12551500 1
O O12 1 0.47988100 0.17718300 0.30269800 1
O O13 1 0.30269800 0.12551500 0.82281700 1
O O14 1 0.69730200 0.52011900 0.82281700 1
O O15 1 0.17718300 0.69730200 0.87448500 1
O O16 1 0.52011900 0.82281700 0.69730200 1
O O17 1 0.30269800 0.47988100 0.17718300 1
O O18 1 0.69730200 0.87448500 0.17718300 1
O O19 1 0.82281700 0.69730200 0.52011900 1
| null | Description: formula is CaTi4(CuO4)3 e_above_hull is 0.0488580698124909 and spacegroup is 204. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24692579
_cell_length_b 6.24692579
_cell_length_c 6.24692584
_cell_angle_alpha 51.04890383
_cell_angle_beta 51.04890383
_cell_angle_gamma 51.04890581
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSbO3
_chemical_formula_sum 'Na2 Sb2 O6'
_cell_volume 136.00987351
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.36183500 0.36183500 0.36183500 1
Na Na1 1 0.63816500 0.63816500 0.63816500 1
Sb Sb2 1 0.16114300 0.16114300 0.16114300 1
Sb Sb3 1 0.83885700 0.83885700 0.83885700 1
O O4 1 0.43980200 0.04051300 0.80903700 1
O O5 1 0.04051300 0.80903700 0.43980200 1
O O6 1 0.80903700 0.43980200 0.04051300 1
O O7 1 0.56019800 0.95948700 0.19096300 1
O O8 1 0.19096300 0.56019800 0.95948700 1
O O9 1 0.95948700 0.19096300 0.56019800 1
| null | Description: formula is NaSbO3 e_above_hull is 0.0 and spacegroup is 148. Generate the CIF file for this compound. |
# generated using pymatgen
data_ScZnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51476932
_cell_length_b 4.51476932
_cell_length_c 4.51476932
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZnPd2
_chemical_formula_sum 'Sc1 Zn1 Pd2'
_cell_volume 65.07163169
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is ScZnPd2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cu2SiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27816205
_cell_length_b 7.27816205
_cell_length_c 7.27816205
_cell_angle_alpha 146.02559477
_cell_angle_beta 131.79345016
_cell_angle_gamma 60.28180196
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SiTe3
_chemical_formula_sum 'Cu2 Si1 Te3'
_cell_volume 159.11921111
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.16340700 0.16726600 0.99614100 1
Cu Cu1 1 0.82887500 0.83273400 0.99614100 1
Si Si2 1 0.51049500 0.50000000 0.01049500 1
Te Te3 1 0.91782700 0.66719500 0.25063200 1
Te Te4 1 0.58343800 0.33280500 0.25063200 1
Te Te5 1 0.24595600 0.00000000 0.24595600 1
| null | Description: formula is Cu2SiTe3 e_above_hull is 0.000505396666667 and spacegroup is 44. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr3TaHO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05399511
_cell_length_b 6.05399511
_cell_length_c 6.25969646
_cell_angle_alpha 117.08201015
_cell_angle_beta 117.08201015
_cell_angle_gamma 91.16456280
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3TaHO6
_chemical_formula_sum 'Sr3 Ta1 H1 O6'
_cell_volume 174.21501258
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34067900 0.78303400 0.62510300 1
Sr Sr1 1 0.78303400 0.34067900 0.62510300 1
Sr Sr2 1 0.00620900 0.00620900 0.98639800 1
Ta Ta3 1 0.49783500 0.49783500 0.01724200 1
H H4 1 0.21230200 0.21230200 0.53356900 1
O O5 1 0.18575800 0.18575800 0.79996700 1
O O6 1 0.63001700 0.63001700 0.40510200 1
O O7 1 0.71915100 0.71915100 0.99682700 1
O O8 1 0.29824200 0.29824200 0.47725200 1
O O9 1 0.67656400 0.23026000 0.91674300 1
O O10 1 0.23026000 0.67656400 0.91674300 1
| null | Description: formula is Sr3TaHO6 e_above_hull is 0.0581137559090905 and spacegroup is 8. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40690416
_cell_length_b 4.40690416
_cell_length_c 5.10441900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000239
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGaGe
_chemical_formula_sum 'Ba1 Ga1 Ge1'
_cell_volume 85.85076098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Ga Ga1 1 0.00000000 0.00000000 0.50000000 1
Ge Ge2 1 0.33333300 0.66666700 0.50000000 1
| null | Description: formula is BaGaGe e_above_hull is 0.0016953324999997 and spacegroup is 187. Generate the CIF file for this compound. |
# generated using pymatgen
data_Yb(CdAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44173668
_cell_length_b 4.44173668
_cell_length_c 7.15215100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001015
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(CdAs)2
_chemical_formula_sum 'Yb1 Cd2 As2'
_cell_volume 122.20047100
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.33333300 0.66666700 0.63763800 1
Cd Cd2 1 0.66666700 0.33333300 0.36236200 1
As As3 1 0.33333300 0.66666700 0.23274500 1
As As4 1 0.66666700 0.33333300 0.76725500 1
| null | Description: formula is Yb(CdAs)2 e_above_hull is 0.0 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_GaGePt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60317003
_cell_length_b 5.60317003
_cell_length_c 5.60317003
_cell_angle_alpha 120.21843726
_cell_angle_beta 120.21843726
_cell_angle_gamma 89.62207013
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaGePt6
_chemical_formula_sum 'Ga1 Ge1 Pt6'
_cell_volume 123.97664960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.50000000 0.50000000 0.00000000 1
Pt Pt2 1 0.95165300 0.95165300 0.41285900 1
Pt Pt3 1 0.53879300 0.53879300 0.58714100 1
Pt Pt4 1 0.04834700 0.46120700 0.00000000 1
Pt Pt5 1 0.46120700 0.04834700 0.00000000 1
Pt Pt6 1 0.50000000 0.00000000 0.50000000 1
Pt Pt7 1 0.00000000 0.50000000 0.50000000 1
| null | Description: formula is GaGePt6 e_above_hull is 0.0 and spacegroup is 121. Generate the CIF file for this compound. |
# generated using pymatgen
data_Zn2SiH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37699687
_cell_length_b 7.37699687
_cell_length_c 7.37699687
_cell_angle_alpha 138.95339175
_cell_angle_beta 109.49138800
_cell_angle_gamma 84.96059701
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2SiH2O5
_chemical_formula_sum 'Zn4 Si2 H4 O10'
_cell_volume 239.65979249
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.86621800 0.65931800 0.20002000 1
Zn Zn1 1 0.13378200 0.33380200 0.79310000 1
Zn Zn2 1 0.45929700 0.65931800 0.79310000 1
Zn Zn3 1 0.54070300 0.33380200 0.20002000 1
Si Si4 1 0.64598400 0.13765400 0.49167000 1
Si Si5 1 0.35401600 0.84568600 0.49167000 1
H H6 1 0.87603600 0.31888400 0.19492000 1
H H7 1 0.12396400 0.31888400 0.44284900 1
H H8 1 0.91073500 0.85286300 0.76359800 1
H H9 1 0.08926500 0.85286300 0.94212800 1
O O10 1 0.86435200 0.06792100 0.52351600 1
O O11 1 0.13564800 0.65916500 0.20356900 1
O O12 1 0.54440400 0.06792100 0.20356900 1
O O13 1 0.45559600 0.65916500 0.52351600 1
O O14 1 0.66646500 0.47181100 0.80534600 1
O O15 1 0.33353500 0.13888200 0.80534600 1
O O16 1 0.80368500 0.46599000 0.26967400 1
O O17 1 0.19631500 0.46599000 0.66230500 1
O O18 1 0.50000000 0.91075700 0.41075700 1
O O19 1 0.00000000 0.97301600 0.97301600 1
| null | Description: formula is Zn2SiH2O5 e_above_hull is 0.0176278442499997 and spacegroup is 44. Generate the CIF file for this compound. |
# generated using pymatgen
data_PrMg2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36100213
_cell_length_b 8.36100213
_cell_length_c 8.36100225
_cell_angle_alpha 34.05280085
_cell_angle_beta 34.05280085
_cell_angle_gamma 34.05279534
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMg2Ni9
_chemical_formula_sum 'Pr1 Mg2 Ni9'
_cell_volume 163.37401894
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.85539400 0.85539400 0.85539400 1
Mg Mg2 1 0.14460600 0.14460600 0.14460600 1
Ni Ni3 1 0.08259700 0.58647400 0.58647400 1
Ni Ni4 1 0.91740300 0.41352600 0.41352600 1
Ni Ni5 1 0.66632100 0.66632100 0.66632100 1
Ni Ni6 1 0.58647400 0.58647400 0.08259700 1
Ni Ni7 1 0.41352600 0.91740300 0.41352600 1
Ni Ni8 1 0.33367900 0.33367900 0.33367900 1
Ni Ni9 1 0.50000000 0.50000000 0.50000000 1
Ni Ni10 1 0.41352600 0.41352600 0.91740300 1
Ni Ni11 1 0.58647400 0.08259700 0.58647400 1
| null | Description: formula is PrMg2Ni9 e_above_hull is 0.0026926727083314 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Yb(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75164700
_cell_length_b 5.75164700
_cell_length_c 5.75164700
_cell_angle_alpha 138.23623239
_cell_angle_beta 138.23623239
_cell_angle_gamma 60.54138976
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(SiRh)2
_chemical_formula_sum 'Yb1 Si2 Rh2'
_cell_volume 83.51325214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62540400 0.62540400 0.00000000 1
Si Si2 1 0.37459600 0.37459600 0.00000000 1
Rh Rh3 1 0.25000000 0.75000000 0.50000000 1
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1
| null | Description: formula is Yb(SiRh)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_V4O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28666072
_cell_length_b 5.28666072
_cell_length_c 8.77785032
_cell_angle_alpha 75.06816131
_cell_angle_beta 75.06816131
_cell_angle_gamma 59.14546116
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4O7F5
_chemical_formula_sum 'V4 O7 F5'
_cell_volume 201.15407595
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.78092900 0.52258600 0.61916800 1
V V1 1 0.47741400 0.21907100 0.38083200 1
V V2 1 0.19858900 0.01451000 0.12983700 1
V V3 1 0.98549000 0.80141100 0.87016300 1
O O4 1 0.79840900 0.69583000 0.75515800 1
O O5 1 0.83603800 0.15957700 0.79194500 1
O O6 1 0.84042300 0.16396200 0.20805500 1
O O7 1 0.16687000 0.33780200 0.54157100 1
O O8 1 0.30417000 0.20159100 0.24484200 1
O O9 1 0.20995500 0.79004500 0.00000000 1
O O10 1 0.66219800 0.83313000 0.45842900 1
F F11 1 0.33585800 0.67562200 0.29260700 1
F F12 1 0.32437800 0.66414200 0.70739300 1
F F13 1 0.70704800 0.29295200 0.50000000 1
F F14 1 0.18459300 0.31236000 0.95584600 1
F F15 1 0.68764000 0.81540700 0.04415400 1
| null | Description: formula is V4O7F5 e_above_hull is 0.0275269073611212 and spacegroup is 5. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaSr3I8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98925294
_cell_length_b 9.98925294
_cell_length_c 9.98925334
_cell_angle_alpha 131.88950878
_cell_angle_beta 131.88951506
_cell_angle_gamma 70.40358355
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3I8
_chemical_formula_sum 'Ba1 Sr3 I8'
_cell_volume 541.31955582
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.50000000 0.50000000 0.00000000 1
Sr Sr2 1 0.25000000 0.75000000 0.50000000 1
Sr Sr3 1 0.75000000 0.25000000 0.50000000 1
I I4 1 0.87280600 0.38141900 0.00000000 1
I I5 1 0.38141900 0.38141900 0.50861300 1
I I6 1 0.61858100 0.12719400 0.00000000 1
I I7 1 0.12719400 0.12719400 0.50861300 1
I I8 1 0.87280600 0.87280600 0.49138700 1
I I9 1 0.38141900 0.87280600 0.00000000 1
I I10 1 0.12719400 0.61858100 0.00000000 1
I I11 1 0.61858100 0.61858100 0.49138700 1
| null | Description: formula is BaSr3I8 e_above_hull is 0.0355694945833326 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_BeAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11289649
_cell_length_b 4.11289649
_cell_length_c 4.11289649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAlRh2
_chemical_formula_sum 'Be1 Al1 Rh2'
_cell_volume 49.19583564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is BeAlRh2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_KBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45091005
_cell_length_b 6.45091005
_cell_length_c 7.71553300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000055
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBr3
_chemical_formula_sum 'K2 Br6'
_cell_volume 278.06001087
_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 0.66666700 0.33333300 0.25000000 1
K K1 1 0.33333300 0.66666700 0.75000000 1
Br Br2 1 0.83261900 0.16738100 0.75000000 1
Br Br3 1 0.33476100 0.16738100 0.75000000 1
Br Br4 1 0.83261900 0.66523900 0.75000000 1
Br Br5 1 0.16738100 0.83261900 0.25000000 1
Br Br6 1 0.66523900 0.83261900 0.25000000 1
Br Br7 1 0.16738100 0.33476100 0.25000000 1
| null | Description: formula is KBr3 e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Y2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01558905
_cell_length_b 11.01558905
_cell_length_c 11.01558957
_cell_angle_alpha 22.31521534
_cell_angle_beta 22.31521534
_cell_angle_gamma 22.31521375
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GeI2
_chemical_formula_sum 'Y2 Ge1 I2'
_cell_volume 169.00218046
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.61803900 0.61803900 0.61803900 1
Y Y1 1 0.38196100 0.38196200 0.38196100 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.22208400 0.22208400 0.22208400 1
I I4 1 0.77791600 0.77791600 0.77791600 1
| null | Description: formula is Y2GeI2 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_CoGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19232247
_cell_length_b 6.69275904
_cell_length_c 6.68997542
_cell_angle_alpha 85.64142762
_cell_angle_beta 81.64779130
_cell_angle_gamma 81.38299526
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoGeO3
_chemical_formula_sum 'Co4 Ge4 O12'
_cell_volume 227.07110290
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.24927200 0.09852700 0.89980700 1
Co Co1 1 0.75100300 0.26231000 0.73722500 1
Co Co2 1 0.75124400 0.90949300 0.09506500 1
Co Co3 1 0.25034400 0.73294900 0.26741800 1
Ge Ge4 1 0.71567300 0.79236800 0.60452400 1
Ge Ge5 1 0.21507400 0.60661200 0.79469500 1
Ge Ge6 1 0.78285700 0.39566700 0.20723700 1
Ge Ge7 1 0.28555200 0.20568900 0.39331500 1
O O8 1 0.40793800 0.70826600 0.57048700 1
O O9 1 0.09098000 0.42930200 0.29131600 1
O O10 1 0.88717100 0.86166700 0.36979300 1
O O11 1 0.63571300 0.97280100 0.79344200 1
O O12 1 0.13302900 0.79628500 0.97411900 1
O O13 1 0.59096400 0.29109000 0.43009800 1
O O14 1 0.90958500 0.56959400 0.70868400 1
O O15 1 0.61113400 0.62997200 0.13825300 1
O O16 1 0.38604800 0.37194000 0.86441000 1
O O17 1 0.36770700 0.02537500 0.20444200 1
O O18 1 0.86361400 0.20468400 0.02799400 1
O O19 1 0.11509600 0.13541100 0.62767700 1
| null | Description: formula is CoGeO3 e_above_hull is 0.0 and spacegroup is 5. Generate the CIF file for this compound. |
# generated using pymatgen
data_CeSi2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58174305
_cell_length_b 5.58174305
_cell_length_c 3.72460800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998869
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi2Ir3
_chemical_formula_sum 'Ce1 Si2 Ir3'
_cell_volume 100.49649910
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.66666700 0.33333300 0.00000000 1
Si Si2 1 0.33333300 0.66666700 0.00000000 1
Ir Ir3 1 0.50000000 0.00000000 0.50000000 1
Ir Ir4 1 0.00000000 0.50000000 0.50000000 1
Ir Ir5 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is CeSi2Ir3 e_above_hull is 0.0254099849999924 and spacegroup is 191. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mn5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07527745
_cell_length_b 5.11510827
_cell_length_c 7.92404417
_cell_angle_alpha 109.76943269
_cell_angle_beta 78.26181952
_cell_angle_gamma 80.14996462
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5O9F
_chemical_formula_sum 'Mn5 O9 F1'
_cell_volume 183.00366271
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99679400 0.19425300 0.40128800 1
Mn Mn1 1 0.98432600 0.00649200 0.00993300 1
Mn Mn2 1 0.99420100 0.59907600 0.20069700 1
Mn Mn3 1 0.00066600 0.79327700 0.59054900 1
Mn Mn4 1 0.00200100 0.41347200 0.79793500 1
O O5 1 0.18775600 0.21228000 0.16912800 1
O O6 1 0.19791100 0.80703600 0.36083700 1
O O7 1 0.19880900 0.41868500 0.56104300 1
O O8 1 0.19028600 0.61636100 0.96813600 1
O O9 1 0.80805400 0.38702700 0.02825800 1
O O10 1 0.78483200 0.98244000 0.26390700 1
O O11 1 0.79958000 0.58628300 0.44171800 1
O O12 1 0.80922000 0.18528100 0.63935200 1
O O13 1 0.80971400 0.78622000 0.82902700 1
F F14 1 0.23298900 0.01205300 0.73491700 1
| null | Description: formula is Mn5O9F e_above_hull is 0.0697915917500004 and spacegroup is 1. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pr2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.02598015
_cell_length_b 12.02598015
_cell_length_c 12.02598015
_cell_angle_alpha 161.39048286
_cell_angle_beta 161.39048286
_cell_angle_gamma 26.43617744
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ti2S2O5
_chemical_formula_sum 'Pr2 Ti2 S2 O5'
_cell_volume 177.05331916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66570400 0.66570400 0.00000000 1
Pr Pr1 1 0.33429600 0.33429600 0.00000000 1
Ti Ti2 1 0.07736400 0.07736400 0.00000000 1
Ti Ti3 1 0.92263600 0.92263600 0.00000000 1
S S4 1 0.79670400 0.79670400 0.00000000 1
S S5 1 0.20329600 0.20329600 0.00000000 1
O O6 1 0.09604200 0.59604200 0.50000000 1
O O7 1 0.90395800 0.40395800 0.50000000 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.40395800 0.90395800 0.50000000 1
O O10 1 0.59604200 0.09604200 0.50000000 1
| null | Description: formula is Pr2Ti2S2O5 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2MnCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30479919
_cell_length_b 9.30479919
_cell_length_c 9.30479919
_cell_angle_alpha 147.38676281
_cell_angle_beta 147.38676281
_cell_angle_gamma 46.79145607
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MnCl4
_chemical_formula_sum 'Cs2 Mn1 Cl4'
_cell_volume 233.15592305
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35647700 0.35647700 0.00000000 1
Cs Cs1 1 0.64352300 0.64352300 0.00000000 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.14718900 0.14718900 0.00000000 1
Cl Cl4 1 0.85281100 0.85281100 0.00000000 1
Cl Cl5 1 0.50000000 0.00000000 0.50000000 1
Cl Cl6 1 0.00000000 0.50000000 0.50000000 1
| null | Description: formula is Cs2MnCl4 e_above_hull is 0.0139607480952381 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28006800
_cell_length_b 8.56277300
_cell_length_c 8.63809166
_cell_angle_alpha 89.78884712
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSe2
_chemical_formula_sum 'La4 Se8'
_cell_volume 316.57743705
_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
La La0 1 0.22024000 0.12776700 0.72354400 1
La La1 1 0.27976000 0.62776700 0.72354400 1
La La2 1 0.77976000 0.87223300 0.27645600 1
La La3 1 0.72024000 0.37223300 0.27645600 1
Se Se4 1 0.67765000 0.11723900 0.99762900 1
Se Se5 1 0.17765000 0.38276100 0.00237100 1
Se Se6 1 0.82235000 0.61723900 0.99762900 1
Se Se7 1 0.75862300 0.87490500 0.63451500 1
Se Se8 1 0.25862300 0.62509500 0.36548500 1
Se Se9 1 0.32235000 0.88276100 0.00237100 1
Se Se10 1 0.74137700 0.37490500 0.63451500 1
Se Se11 1 0.24137700 0.12509500 0.36548500 1
| null | Description: formula is LaSe2 e_above_hull is 0.0 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_OsN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82418889
_cell_length_b 2.82418889
_cell_length_c 4.96432300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997393
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsN2
_chemical_formula_sum 'Os1 N2'
_cell_volume 34.29085044
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.00000000 0.00000000 0.00000000 1
N N1 1 0.00000000 0.00000000 0.38356700 1
N N2 1 0.00000000 0.00000000 0.61643300 1
| null | Description: formula is OsN2 e_above_hull is 0.0613077916666657 and spacegroup is 191. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ti3AgS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31396105
_cell_length_b 7.31396105
_cell_length_c 7.31396110
_cell_angle_alpha 47.93670747
_cell_angle_beta 47.93670747
_cell_angle_gamma 47.93670688
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3AgS6
_chemical_formula_sum 'Ti3 Ag1 S6'
_cell_volume 197.53090218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Ti Ti1 1 0.16726400 0.16726400 0.16726400 1
Ti Ti2 1 0.83273600 0.83273600 0.83273600 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.57005700 0.24536400 0.90752000 1
S S5 1 0.90752000 0.57005700 0.24536400 1
S S6 1 0.24536400 0.90752000 0.57005700 1
S S7 1 0.75463600 0.09248000 0.42994300 1
S S8 1 0.09248000 0.42994300 0.75463600 1
S S9 1 0.42994300 0.75463600 0.09248000 1
| null | Description: formula is Ti3AgS6 e_above_hull is 0.0029486896666659 and spacegroup is 148. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb(CoP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44395854
_cell_length_b 7.44395854
_cell_length_c 7.44395854
_cell_angle_alpha 151.21017487
_cell_angle_beta 151.21017487
_cell_angle_gamma 41.16784648
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(CoP)2
_chemical_formula_sum 'Rb1 Co2 P2'
_cell_volume 95.46340065
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
P P3 1 0.33535300 0.33535300 0.00000000 1
P P4 1 0.66464700 0.66464700 0.00000000 1
| null | Description: formula is Rb(CoP)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_TmZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75117031
_cell_length_b 8.75117031
_cell_length_c 8.75117031
_cell_angle_alpha 151.83238088
_cell_angle_beta 151.83238088
_cell_angle_gamma 40.25813271
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZrSb
_chemical_formula_sum 'Tm2 Zr2 Sb2'
_cell_volume 149.04494511
_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
Tm Tm0 1 0.32433600 0.32433600 0.00000000 1
Tm Tm1 1 0.67566400 0.67566400 0.00000000 1
Zr Zr2 1 0.00000000 0.50000000 0.50000000 1
Zr Zr3 1 0.50000000 0.00000000 0.50000000 1
Sb Sb4 1 0.13530700 0.13530700 0.00000000 1
Sb Sb5 1 0.86469300 0.86469300 0.00000000 1
| null | Description: formula is TmZrSb e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sc3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31479981
_cell_length_b 6.31479981
_cell_length_c 5.04770800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999801
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Al
_chemical_formula_sum 'Sc6 Al2'
_cell_volume 174.31872419
_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 0.82859900 0.17140100 0.75000000 1
Sc Sc1 1 0.34280300 0.17140100 0.75000000 1
Sc Sc2 1 0.82859900 0.65719700 0.75000000 1
Sc Sc3 1 0.17140100 0.82859900 0.25000000 1
Sc Sc4 1 0.65719700 0.82859900 0.25000000 1
Sc Sc5 1 0.17140100 0.34280300 0.25000000 1
Al Al6 1 0.66666700 0.33333300 0.25000000 1
Al Al7 1 0.33333300 0.66666700 0.75000000 1
| null | Description: formula is Sc3Al e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_ReSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38235000
_cell_length_b 5.21642900
_cell_length_c 5.36350923
_cell_angle_alpha 89.98314299
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReSbO6
_chemical_formula_sum 'Re2 Sb2 O12'
_cell_volume 206.54607466
_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
Re Re0 1 0.50000000 0.50000000 0.00000000 1
Re Re1 1 0.00000000 0.50000000 0.00000000 1
Sb Sb2 1 0.50000000 0.00000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.54979400 0.68928200 0.28757300 1
O O5 1 0.95044800 0.79274300 0.80905800 1
O O6 1 0.04979400 0.31071800 0.71242700 1
O O7 1 0.45044800 0.20725700 0.19094200 1
O O8 1 0.54955200 0.79274300 0.80905800 1
O O9 1 0.04955200 0.20725700 0.19094200 1
O O10 1 0.75000000 0.11999200 0.47702300 1
O O11 1 0.95020600 0.68928200 0.28757300 1
O O12 1 0.25000000 0.58526400 0.01628800 1
O O13 1 0.45020600 0.31071800 0.71242700 1
O O14 1 0.25000000 0.88000800 0.52297700 1
O O15 1 0.75000000 0.41473600 0.98371200 1
| null | Description: formula is ReSbO6 e_above_hull is 0.0452301072656249 and spacegroup is 11. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2CrCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91932662
_cell_length_b 5.91297756
_cell_length_c 5.90493751
_cell_angle_alpha 119.88880580
_cell_angle_beta 89.71660703
_cell_angle_gamma 60.06904494
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrCoO4
_chemical_formula_sum 'Li4 Cr2 Co2 O8'
_cell_volume 146.17800283
_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 0.49539900 0.00643100 0.50450600 1
Li Li1 1 0.99599500 0.50745800 0.00668500 1
Li Li2 1 0.99740100 0.50485300 0.50329100 1
Li Li3 1 0.99791600 0.00574900 0.50392000 1
Cr Cr4 1 0.49780800 0.50424000 0.50291600 1
Cr Cr5 1 0.99788000 0.00432000 0.00285700 1
Co Co6 1 0.49777500 0.00437000 0.00285700 1
Co Co7 1 0.49768600 0.50440700 0.00297800 1
O O8 1 0.74001000 0.01992800 0.24623400 1
O O9 1 0.25450600 0.51985300 0.76113300 1
O O10 1 0.74093900 0.48889200 0.24474900 1
O O11 1 0.25559600 0.98861600 0.75943400 1
O O12 1 0.26647400 0.49521700 0.25254100 1
O O13 1 0.73770400 0.02180700 0.77954300 1
O O14 1 0.25761100 0.98718000 0.22646500 1
O O15 1 0.72882000 0.51364200 0.75338700 1
| null | Description: formula is Li2CrCoO4 e_above_hull is 0.0749389918750003 and spacegroup is 74. Generate the CIF file for this compound. |
# generated using pymatgen
data_La2Ni2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16257415
_cell_length_b 4.16257415
_cell_length_c 8.91793300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000235
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ni2I
_chemical_formula_sum 'La2 Ni2 I1'
_cell_volume 133.81931176
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21048500 1
La La1 1 0.00000000 0.00000000 0.78951500 1
Ni Ni2 1 0.33333300 0.66666700 0.00000000 1
Ni Ni3 1 0.66666700 0.33333300 0.00000000 1
I I4 1 0.66666700 0.33333300 0.50000000 1
| null | Description: formula is La2Ni2I e_above_hull is 0.0 and spacegroup is 187. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb2MgCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93944748
_cell_length_b 8.93944748
_cell_length_c 8.93944748
_cell_angle_alpha 147.12756460
_cell_angle_beta 147.12756460
_cell_angle_gamma 47.17493906
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MgCl4
_chemical_formula_sum 'Rb2 Mg1 Cl4'
_cell_volume 209.65902764
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35631700 0.35631700 0.00000000 1
Rb Rb1 1 0.64368300 0.64368300 0.00000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.15397100 0.15397100 0.00000000 1
Cl Cl4 1 0.84602900 0.84602900 0.00000000 1
Cl Cl5 1 0.50000000 0.00000000 0.50000000 1
Cl Cl6 1 0.00000000 0.50000000 0.50000000 1
| null | Description: formula is Rb2MgCl4 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_ScSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45325820
_cell_length_b 7.45325820
_cell_length_c 7.43038400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000178
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSnPt
_chemical_formula_sum 'Sc6 Sn6 Pt6'
_cell_volume 357.46556785
_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
Sc Sc0 1 0.40458400 0.01801200 0.25000000 1
Sc Sc1 1 0.61342800 0.59541600 0.25000000 1
Sc Sc2 1 0.98198800 0.38657200 0.25000000 1
Sc Sc3 1 0.38657200 0.98198800 0.75000000 1
Sc Sc4 1 0.59541600 0.61342800 0.75000000 1
Sc Sc5 1 0.01801200 0.40458400 0.75000000 1
Sn Sn6 1 0.27260600 0.27260600 0.00000000 1
Sn Sn7 1 0.00000000 0.72739400 0.00000000 1
Sn Sn8 1 0.00000000 0.72739400 0.50000000 1
Sn Sn9 1 0.72739400 0.00000000 0.50000000 1
Sn Sn10 1 0.27260600 0.27260600 0.50000000 1
Sn Sn11 1 0.72739400 0.00000000 0.00000000 1
Pt Pt12 1 0.00000000 0.00000000 0.75000000 1
Pt Pt13 1 0.00000000 0.00000000 0.25000000 1
Pt Pt14 1 0.66666700 0.33333300 0.96342400 1
Pt Pt15 1 0.33333300 0.66666700 0.46342400 1
Pt Pt16 1 0.33333300 0.66666700 0.03657600 1
Pt Pt17 1 0.66666700 0.33333300 0.53657600 1
| null | Description: formula is ScSnPt e_above_hull is 0.0 and spacegroup is 190. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pr4Mn2As5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21571587
_cell_length_b 4.21571587
_cell_length_c 17.58173900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999795
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4Mn2As5
_chemical_formula_sum 'Pr4 Mn2 As5'
_cell_volume 270.60457489
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.89923100 1
Pr Pr1 1 0.33333300 0.66666700 0.10076900 1
Pr Pr2 1 0.00000000 0.00000000 0.69791700 1
Pr Pr3 1 0.00000000 0.00000000 0.30208300 1
Mn Mn4 1 0.66666700 0.33333300 0.45219500 1
Mn Mn5 1 0.33333300 0.66666700 0.54780500 1
As As6 1 0.66666700 0.33333300 0.59002200 1
As As7 1 0.33333300 0.66666700 0.40997800 1
As As8 1 0.66666700 0.33333300 0.20282400 1
As As9 1 0.33333300 0.66666700 0.79717600 1
As As10 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Pr4Mn2As5 e_above_hull is 0.0709850992789959 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZrSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98954600
_cell_length_b 6.59133300
_cell_length_c 7.45097600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiIr
_chemical_formula_sum 'Zr4 Si4 Ir4'
_cell_volume 195.93404054
_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 0.01858300 0.31793500 1
Zr Zr1 1 0.25000000 0.51858300 0.18206500 1
Zr Zr2 1 0.75000000 0.98141700 0.68206500 1
Zr Zr3 1 0.75000000 0.48141700 0.81793500 1
Si Si4 1 0.25000000 0.27860300 0.61840600 1
Si Si5 1 0.25000000 0.77860300 0.88159400 1
Si Si6 1 0.75000000 0.72139700 0.38159400 1
Si Si7 1 0.75000000 0.22139700 0.11840600 1
Ir Ir8 1 0.25000000 0.15197500 0.93495300 1
Ir Ir9 1 0.25000000 0.65197500 0.56504700 1
Ir Ir10 1 0.75000000 0.84802500 0.06504700 1
Ir Ir11 1 0.75000000 0.34802500 0.43495300 1
| null | Description: formula is ZrSiIr e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Y2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16407300
_cell_length_b 7.43411600
_cell_length_c 7.43411600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2InGe2
_chemical_formula_sum 'Y4 In2 Ge4'
_cell_volume 230.13199446
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.17914000 0.67914000 1
Y Y1 1 0.50000000 0.82086000 0.32086000 1
Y Y2 1 0.50000000 0.32086000 0.17914000 1
Y Y3 1 0.50000000 0.67914000 0.82086000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.00000000 0.50000000 0.50000000 1
Ge Ge6 1 0.00000000 0.62113000 0.12113000 1
Ge Ge7 1 0.00000000 0.37887000 0.87887000 1
Ge Ge8 1 0.00000000 0.87887000 0.62113000 1
Ge Ge9 1 0.00000000 0.12113000 0.37887000 1
| null | Description: formula is Y2InGe2 e_above_hull is 0.0072373563333281 and spacegroup is 127. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb2TmAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56327777
_cell_length_b 7.56327777
_cell_length_c 7.56327777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TmAgCl6
_chemical_formula_sum 'Rb2 Tm1 Ag1 Cl6'
_cell_volume 305.92513075
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.75714000 0.24286000 0.24286000 1
Cl Cl5 1 0.24286000 0.24286000 0.75714000 1
Cl Cl6 1 0.24286000 0.75714000 0.75714000 1
Cl Cl7 1 0.24286000 0.75714000 0.24286000 1
Cl Cl8 1 0.75714000 0.24286000 0.75714000 1
Cl Cl9 1 0.75714000 0.75714000 0.24286000 1
| null | Description: formula is Rb2TmAgCl6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Fe2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67130400
_cell_length_b 4.67130300
_cell_length_c 9.21703600
_cell_angle_alpha 89.99999378
_cell_angle_beta 89.99998152
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2TeO6
_chemical_formula_sum 'Fe4 Te2 O12'
_cell_volume 201.12564664
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.49999900 0.49999900 0.16508000 1
Fe Fe1 1 0.99999900 0.00000000 0.66508100 1
Fe Fe2 1 0.00000000 0.00000000 0.33491900 1
Fe Fe3 1 0.49999900 0.50000000 0.83491800 1
Te Te4 1 0.00000000 0.00000000 0.00000200 1
Te Te5 1 0.50000000 0.50000000 0.50000300 1
O O6 1 0.29766300 0.29766300 0.99999900 1
O O7 1 0.20233700 0.79766400 0.49999900 1
O O8 1 0.79766400 0.20233700 0.49999900 1
O O9 1 0.70233700 0.70233600 0.99999900 1
O O10 1 0.30811300 0.30811300 0.33867000 1
O O11 1 0.19188700 0.80811300 0.83867000 1
O O12 1 0.80811400 0.19188700 0.83867000 1
O O13 1 0.80811400 0.19188700 0.16133000 1
O O14 1 0.19188700 0.80811400 0.16133000 1
O O15 1 0.69188700 0.69188700 0.33867000 1
O O16 1 0.30811400 0.30811400 0.66133000 1
O O17 1 0.69188700 0.69188600 0.66133100 1
| null | Description: formula is Fe2TeO6 e_above_hull is 0.0 and spacegroup is 136. Generate the CIF file for this compound. |
# generated using pymatgen
data_Te3MoWSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50032716
_cell_length_b 3.50032716
_cell_length_c 39.60830700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998413
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3MoWSe
_chemical_formula_sum 'Te6 Mo2 W2 Se2'
_cell_volume 420.27567697
_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 0.32800800 1
Te Te1 1 0.00000000 0.00000000 0.70404600 1
Te Te2 1 0.33333300 0.66666700 0.42315500 1
Te Te3 1 0.33333300 0.66666700 0.51616500 1
Te Te4 1 0.00000000 0.00000000 0.23556100 1
Te Te5 1 0.00000000 0.00000000 0.61102000 1
Mo Mo6 1 0.00000000 0.00000000 0.09391500 1
Mo Mo7 1 0.33333300 0.66666700 0.28177600 1
W W8 1 0.00000000 0.00000000 0.46966200 1
W W9 1 0.33333300 0.66666700 0.65755100 1
Se Se10 1 0.33333300 0.66666700 0.05307800 1
Se Se11 1 0.33333300 0.66666700 0.13481000 1
| null | Description: formula is Te3MoWSe e_above_hull is 0.0721690879166656 and spacegroup is 156. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tb2AlFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20789500
_cell_length_b 5.20789500
_cell_length_c 5.20789540
_cell_angle_alpha 60.29932858
_cell_angle_beta 60.29932858
_cell_angle_gamma 60.29933434
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2AlFe3
_chemical_formula_sum 'Tb2 Al1 Fe3'
_cell_volume 100.55496813
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62272700 0.62272700 0.62272700 1
Tb Tb1 1 0.37727300 0.37727300 0.37727300 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.00000000 0.00000000 1
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1
| null | Description: formula is Tb2AlFe3 e_above_hull is 0.017464098906248 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Na(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38705737
_cell_length_b 7.38705737
_cell_length_c 5.63204082
_cell_angle_alpha 72.40560559
_cell_angle_beta 72.40560559
_cell_angle_gamma 26.44711787
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(CrS2)2
_chemical_formula_sum 'Na1 Cr2 S4'
_cell_volume 130.11143475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Cr Cr1 1 0.75311300 0.75311300 0.20347300 1
Cr Cr2 1 0.24688700 0.24688700 0.79652700 1
S S3 1 0.35922900 0.35922900 0.00059700 1
S S4 1 0.64077100 0.64077100 0.99940300 1
S S5 1 0.83688700 0.83688700 0.51583700 1
S S6 1 0.16311300 0.16311300 0.48416300 1
| null | Description: formula is Na(CrS2)2 e_above_hull is 0.0455770199999951 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mn2Cr3GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19849742
_cell_length_b 7.19849742
_cell_length_c 7.19849725
_cell_angle_alpha 59.94379394
_cell_angle_beta 59.94379394
_cell_angle_gamma 59.94380280
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2Cr3GaS8
_chemical_formula_sum 'Mn2 Cr3 Ga1 S8'
_cell_volume 263.42476214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37492800 0.37492800 0.37492800 1
Mn Mn1 1 0.62507200 0.62507200 0.62507200 1
Cr Cr2 1 0.50000000 0.00000000 0.00000000 1
Cr Cr3 1 0.00000000 0.00000000 0.50000000 1
Cr Cr4 1 0.00000000 0.50000000 0.00000000 1
Ga Ga5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.23916700 0.23916700 0.23916700 1
S S7 1 0.78109000 0.24222000 0.24222000 1
S S8 1 0.24222000 0.24222000 0.78109000 1
S S9 1 0.24222000 0.78109000 0.24222000 1
S S10 1 0.76083300 0.76083300 0.76083300 1
S S11 1 0.21891000 0.75778000 0.75778000 1
S S12 1 0.75778000 0.75778000 0.21891000 1
S S13 1 0.75778000 0.21891000 0.75778000 1
| null | Description: formula is Mn2Cr3GaS8 e_above_hull is 0.0224747298214289 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_PaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58809740
_cell_length_b 3.58809740
_cell_length_c 3.58809740
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaC
_chemical_formula_sum 'Pa1 C1'
_cell_volume 32.66462460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1
C C1 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is PaC e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_V5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40594495
_cell_length_b 7.40594495
_cell_length_c 8.99714599
_cell_angle_alpha 54.71035195
_cell_angle_beta 54.71035195
_cell_angle_gamma 64.33571348
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5Te8
_chemical_formula_sum 'V5 Te8'
_cell_volume 325.10281709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.71163000 0.28837000 0.50000000 1
V V1 1 0.28837000 0.71163000 0.50000000 1
V V2 1 0.71747900 0.71747900 0.04900400 1
V V3 1 0.28252100 0.28252100 0.95099600 1
V V4 1 0.00000000 0.00000000 0.00000000 1
Te Te5 1 0.42866100 0.42866100 0.34573800 1
Te Te6 1 0.57133900 0.57133900 0.65426200 1
Te Te7 1 0.53916100 0.04628700 0.16638500 1
Te Te8 1 0.46083900 0.95371300 0.83361500 1
Te Te9 1 0.95371300 0.46083900 0.83361500 1
Te Te10 1 0.04628700 0.53916100 0.16638500 1
Te Te11 1 0.98673700 0.98673700 0.32040500 1
Te Te12 1 0.01326300 0.01326300 0.67959500 1
| null | Description: formula is V5Te8 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_K2MgCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76078700
_cell_length_b 5.76078700
_cell_length_c 4.07131500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MgCuF6
_chemical_formula_sum 'K2 Mg1 Cu1 F6'
_cell_volume 135.11337458
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.50000000 1
K K1 1 0.50000000 0.00000000 0.50000000 1
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.25245600 0.25245600 0.00000000 1
F F5 1 0.74754400 0.74754400 0.00000000 1
F F6 1 0.74754400 0.25245600 0.00000000 1
F F7 1 0.25245600 0.74754400 0.00000000 1
F F8 1 0.00000000 0.00000000 0.50000000 1
F F9 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is K2MgCuF6 e_above_hull is 0.0210656189999998 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_SmFe2Co2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10556614
_cell_length_b 5.13788782
_cell_length_c 6.89040502
_cell_angle_alpha 89.99572991
_cell_angle_beta 89.99141012
_cell_angle_gamma 60.20788972
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmFe2Co2B
_chemical_formula_sum 'Sm2 Fe4 Co4 B2'
_cell_volume 156.85915482
_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 0.99999000 0.00000000 0.00243800 1
Sm Sm1 1 0.99998500 0.00000000 0.49267000 1
Fe Fe2 1 0.99999300 0.49999500 0.71244400 1
Fe Fe3 1 0.49998800 0.50000500 0.71244400 1
Fe Fe4 1 0.66763800 0.66460300 0.00302700 1
Fe Fe5 1 0.33224100 0.33539700 0.00302700 1
Co Co6 1 0.50001300 0.00000000 0.28873300 1
Co Co7 1 0.99998700 0.50003200 0.28992200 1
Co Co8 1 0.50001800 0.49996800 0.28992200 1
Co Co9 1 0.50001200 0.00000000 0.71228200 1
B B10 1 0.66497100 0.66999300 0.49654600 1
B B11 1 0.33496400 0.33000700 0.49654600 1
| null | Description: formula is SmFe2Co2B e_above_hull is 0.0116889659999985 and spacegroup is 35. Generate the CIF file for this compound. |
# generated using pymatgen
data_ErAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40107300
_cell_length_b 7.16491100
_cell_length_c 7.84053200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAlAu
_chemical_formula_sum 'Er4 Al4 Au4'
_cell_volume 247.23781909
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.01172000 0.31033700 1
Er Er1 1 0.25000000 0.51172000 0.18966300 1
Er Er2 1 0.75000000 0.98828000 0.68966300 1
Er Er3 1 0.75000000 0.48828000 0.81033700 1
Al Al4 1 0.25000000 0.16508500 0.92724800 1
Al Al5 1 0.25000000 0.66508500 0.57275200 1
Al Al6 1 0.75000000 0.83491500 0.07275200 1
Al Al7 1 0.75000000 0.33491500 0.42724800 1
Au Au8 1 0.25000000 0.28569100 0.60506400 1
Au Au9 1 0.25000000 0.78569100 0.89493600 1
Au Au10 1 0.75000000 0.71430900 0.39493600 1
Au Au11 1 0.75000000 0.21430900 0.10506400 1
| null | Description: formula is ErAlAu e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ce5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67891856
_cell_length_b 7.67891856
_cell_length_c 7.67891856
_cell_angle_alpha 110.44649867
_cell_angle_beta 110.44649867
_cell_angle_gamma 107.53779337
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5CuSe8
_chemical_formula_sum 'Ce5 Cu1 Se8'
_cell_volume 348.26416278
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11612500 0.23942500 0.62225500 1
Ce Ce1 1 0.25000000 0.75000000 0.50000000 1
Ce Ce2 1 0.61717000 0.49387000 0.37774500 1
Ce Ce3 1 0.50613000 0.88387500 0.12330000 1
Ce Ce4 1 0.76057500 0.38283000 0.87670000 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
Se Se6 1 0.86449000 0.76379500 0.26087500 1
Se Se7 1 0.39638500 0.13551000 0.89930500 1
Se Se8 1 0.02264200 0.65191100 0.75789800 1
Se Se9 1 0.23620500 0.49707900 0.10069500 1
Se Se10 1 0.34808900 0.10598700 0.37073100 1
Se Se11 1 0.50292100 0.60361500 0.73912500 1
Se Se12 1 0.73525600 0.97735800 0.62926900 1
Se Se13 1 0.89401300 0.26474400 0.24210200 1
| null | Description: formula is Ce5CuSe8 e_above_hull is 0.0653734949553594 and spacegroup is 82. Generate the CIF file for this compound. |
# generated using pymatgen
data_Na4Eu(SiTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72061593
_cell_length_b 7.72061593
_cell_length_c 8.51669282
_cell_angle_alpha 81.26596297
_cell_angle_beta 81.26596297
_cell_angle_gamma 119.89827411
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4Eu(SiTe3)2
_chemical_formula_sum 'Na4 Eu1 Si2 Te6'
_cell_volume 419.37742239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66803500 0.33196500 0.00000000 1
Na Na1 1 0.33181500 0.66818500 0.00000000 1
Na Na2 1 0.00011200 0.99988800 0.00000000 1
Na Na3 1 0.83349700 0.16650300 0.50000000 1
Eu Eu4 1 0.16650000 0.83350000 0.50000000 1
Si Si5 1 0.54753000 0.54744400 0.35428600 1
Si Si6 1 0.45255600 0.45247000 0.64571400 1
Te Te7 1 0.26753500 0.26695100 0.25833600 1
Te Te8 1 0.73304900 0.73246500 0.74166400 1
Te Te9 1 0.89379700 0.58108800 0.25647800 1
Te Te10 1 0.57966000 0.89299900 0.25616100 1
Te Te11 1 0.10700100 0.42034000 0.74383900 1
Te Te12 1 0.41891200 0.10620300 0.74352200 1
| null | Description: formula is Na4Eu(SiTe3)2 e_above_hull is 0.0 and spacegroup is 5. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57031831
_cell_length_b 5.57031831
_cell_length_c 5.57031855
_cell_angle_alpha 60.29869774
_cell_angle_beta 60.29869774
_cell_angle_gamma 60.29869398
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaOsN3
_chemical_formula_sum 'La2 Os2 N6'
_cell_volume 123.04124639
_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
Os Os2 1 0.00000000 0.00000000 0.00000000 1
Os Os3 1 0.50000000 0.50000000 0.50000000 1
N N4 1 0.70607200 0.79392800 0.25000000 1
N N5 1 0.79392800 0.25000000 0.70607200 1
N N6 1 0.29392800 0.20607200 0.75000000 1
N N7 1 0.25000000 0.70607200 0.79392800 1
N N8 1 0.75000000 0.29392800 0.20607200 1
N N9 1 0.20607200 0.75000000 0.29392800 1
| null | Description: formula is LaOsN3 e_above_hull is 0.0368045840000021 and spacegroup is 167. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sc2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68145000
_cell_length_b 6.61575400
_cell_length_c 8.39228400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Au
_chemical_formula_sum 'Sc8 Au4'
_cell_volume 259.92012641
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.84711100 0.92408600 1
Sc Sc1 1 0.25000000 0.15288900 0.07591400 1
Sc Sc2 1 0.25000000 0.65288900 0.42408600 1
Sc Sc3 1 0.75000000 0.34711100 0.57591400 1
Sc Sc4 1 0.75000000 0.98216300 0.31633400 1
Sc Sc5 1 0.25000000 0.01783700 0.68366600 1
Sc Sc6 1 0.25000000 0.51783700 0.81633400 1
Sc Sc7 1 0.75000000 0.48216300 0.18366600 1
Au Au8 1 0.75000000 0.75752100 0.60111500 1
Au Au9 1 0.25000000 0.24247900 0.39888500 1
Au Au10 1 0.25000000 0.74247900 0.10111500 1
Au Au11 1 0.75000000 0.25752100 0.89888500 1
| null | Description: formula is Sc2Au e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba2HgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06885567
_cell_length_b 6.06885567
_cell_length_c 6.06885567
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2HgPb
_chemical_formula_sum 'Ba2 Hg1 Pb1'
_cell_volume 158.05397776
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Ba2HgPb e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mn2AlW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17196536
_cell_length_b 4.17196536
_cell_length_c 4.17196536
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2AlW
_chemical_formula_sum 'Mn2 Al1 W1'
_cell_volume 51.34605539
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
Al Al2 1 0.24999900 0.24999900 0.24999900 1
W W3 1 0.74999900 0.74999900 0.74999900 1
| null | Description: formula is Mn2AlW e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_DyZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72633700
_cell_length_b 6.12361663
_cell_length_c 8.32249363
_cell_angle_alpha 102.08367094
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyZrF7
_chemical_formula_sum 'Dy2 Zr2 F14'
_cell_volume 285.36944570
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.69738800 0.65474200 0.68366100 1
Dy Dy1 1 0.19738800 0.34525800 0.31633900 1
Zr Zr2 1 0.70721000 0.81151600 0.22368800 1
Zr Zr3 1 0.20721000 0.18848400 0.77631200 1
F F4 1 0.89101900 0.45552400 0.47790100 1
F F5 1 0.39101900 0.54447600 0.52209900 1
F F6 1 0.42780400 0.92445400 0.76832900 1
F F7 1 0.92780400 0.07554600 0.23167100 1
F F8 1 0.94472900 0.95703000 0.75918000 1
F F9 1 0.44472900 0.04297000 0.24082000 1
F F10 1 0.99340700 0.45737900 0.78663100 1
F F11 1 0.49340700 0.54262100 0.21336900 1
F F12 1 0.70236100 0.75405600 0.97424200 1
F F13 1 0.20236100 0.24594400 0.02575800 1
F F14 1 0.70937500 0.85970100 0.47379400 1
F F15 1 0.20937500 0.14029900 0.52620600 1
F F16 1 0.50306800 0.37948900 0.78144100 1
F F17 1 0.00306800 0.62051100 0.21855900 1
| null | Description: formula is DyZrF7 e_above_hull is 0.0 and spacegroup is 4. Generate the CIF file for this compound. |
# generated using pymatgen
data_Eu3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.44118687
_cell_length_b 9.22616407
_cell_length_c 7.92801408
_cell_angle_alpha 83.29725743
_cell_angle_beta 53.21493849
_cell_angle_gamma 43.48780409
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3As4
_chemical_formula_sum 'Eu6 As8'
_cell_volume 376.90102374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.24769100 0.25230900 0.25230900 1
Eu Eu1 1 0.99769100 0.00230900 0.00230900 1
Eu Eu2 1 0.61318000 0.55370400 0.89130000 1
Eu Eu3 1 0.94181500 0.89130000 0.55370400 1
Eu Eu4 1 0.35870000 0.30818500 0.63682000 1
Eu Eu5 1 0.69629600 0.63682000 0.30818500 1
As As6 1 0.02809000 0.13622900 0.30550800 1
As As7 1 0.53017300 0.30550800 0.13622900 1
As As8 1 0.94449200 0.71982700 0.22191000 1
As As9 1 0.11377100 0.22191000 0.71982700 1
As As10 1 0.83714700 0.67183300 0.84111600 1
As As11 1 0.64990400 0.84111600 0.67183300 1
As As12 1 0.40888400 0.60009600 0.41285300 1
As As13 1 0.57816700 0.41285300 0.60009600 1
| null | Description: formula is Eu3As4 e_above_hull is 0.0111983019047645 and spacegroup is 43. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25244000
_cell_length_b 5.25957460
_cell_length_c 5.26166726
_cell_angle_alpha 70.46780074
_cell_angle_beta 60.40181278
_cell_angle_gamma 80.44670545
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MoO3
_chemical_formula_sum 'Li4 Mo2 O6'
_cell_volume 119.11591258
_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 0.81541800 0.99125600 0.85018800 1
Li Li1 1 0.18458200 0.00874400 0.14981200 1
Li Li2 1 0.50000000 0.00000000 0.50000000 1
Li Li3 1 0.50000000 0.50000000 0.00000000 1
Mo Mo4 1 0.84039400 0.49801200 0.33932400 1
Mo Mo5 1 0.15960600 0.50198800 0.66067600 1
O O6 1 0.15135200 0.72711300 0.93508300 1
O O7 1 0.84864800 0.27288700 0.06491700 1
O O8 1 0.49528200 0.73443200 0.27878500 1
O O9 1 0.16053400 0.25267400 0.42219800 1
O O10 1 0.83946600 0.74732600 0.57780200 1
O O11 1 0.50471800 0.26556800 0.72121500 1
| null | Description: formula is Li2MoO3 e_above_hull is 0.0130755174999741 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaB2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26681700
_cell_length_b 6.66958168
_cell_length_c 8.26601211
_cell_angle_alpha 98.07178974
_cell_angle_beta 89.28994773
_cell_angle_gamma 107.84470496
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaB2ClO4
_chemical_formula_sum 'La2 B4 Cl2 O8'
_cell_volume 221.58076773
_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 0.78871800 0.03284700 0.77787800 1
La La1 1 0.21128200 0.96715300 0.22212200 1
B B2 1 0.83517900 0.34990400 0.14737600 1
B B3 1 0.56153300 0.43726700 0.80715100 1
B B4 1 0.16482100 0.65009600 0.85262400 1
B B5 1 0.43846700 0.56273300 0.19284900 1
Cl Cl6 1 0.85227500 0.20023000 0.45674100 1
Cl Cl7 1 0.14772500 0.79977000 0.54325900 1
O O8 1 0.10079100 0.53507000 0.17700600 1
O O9 1 0.52459100 0.37561700 0.18158400 1
O O10 1 0.36528700 0.23622500 0.79177600 1
O O11 1 0.47540900 0.62438300 0.81841600 1
O O12 1 0.63471300 0.76377500 0.20822400 1
O O13 1 0.89920900 0.46493000 0.82299400 1
O O14 1 0.16105600 0.84559700 0.92020100 1
O O15 1 0.83894400 0.15440300 0.07979900 1
| null | Description: formula is LaB2ClO4 e_above_hull is 0.0 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ga2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95704653
_cell_length_b 5.95704653
_cell_length_c 5.95704653
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2CuO4
_chemical_formula_sum 'Ga4 Cu2 O8'
_cell_volume 149.47824151
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.62500000 0.62500000 0.62500000 1
Ga Ga1 1 0.12500000 0.62500000 0.62500000 1
Ga Ga2 1 0.62500000 0.62500000 0.12500000 1
Ga Ga3 1 0.62500000 0.12500000 0.62500000 1
Cu Cu4 1 0.25000000 0.25000000 0.25000000 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.38633500 0.84099400 0.38633500 1
O O7 1 0.38633500 0.38633500 0.84099400 1
O O8 1 0.86366500 0.86366500 0.40900600 1
O O9 1 0.86366500 0.40900600 0.86366500 1
O O10 1 0.40900600 0.86366500 0.86366500 1
O O11 1 0.86366500 0.86366500 0.86366500 1
O O12 1 0.84099400 0.38633500 0.38633500 1
O O13 1 0.38633500 0.38633500 0.38633500 1
| null | Description: formula is Ga2CuO4 e_above_hull is 0.0757498407142804 and spacegroup is 227. Generate the CIF file for this compound. |
# generated using pymatgen
data_TiCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64981489
_cell_length_b 6.64981489
_cell_length_c 5.91427620
_cell_angle_alpha 64.34272587
_cell_angle_beta 64.34272587
_cell_angle_gamma 29.97461879
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrCuS4
_chemical_formula_sum 'Ti1 Cr1 Cu1 S4'
_cell_volume 116.80300789
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24450000 0.24450000 0.78639800 1
Cr Cr1 1 0.75618200 0.75618200 0.22294700 1
Cu Cu2 1 0.49781900 0.49781900 0.50394900 1
S S3 1 0.38067300 0.38067300 0.95469000 1
S S4 1 0.61828500 0.61828500 0.04984400 1
S S5 1 0.86322500 0.86322500 0.46915300 1
S S6 1 0.13931600 0.13931600 0.51301800 1
| null | Description: formula is TiCrCuS4 e_above_hull is 0.0648792185714288 and spacegroup is 8. Generate the CIF file for this compound. |
# generated using pymatgen
data_SrCaNdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81929913
_cell_length_b 5.81929913
_cell_length_c 8.44257099
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaNdSbO6
_chemical_formula_sum 'Sr2 Ca2 Nd2 Sb2 O12'
_cell_volume 285.90127018
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 -0.00000000 0.50000000 0.25000000 1
Sr Sr1 1 0.50000000 0.00000000 0.75000000 1
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1
Ca Ca3 1 0.50000000 0.50000000 0.50000000 1
Nd Nd4 1 0.50000000 0.00000000 0.25000000 1
Nd Nd5 1 -0.00000000 0.50000000 0.75000000 1
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1
Sb Sb7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 -0.00000000 0.00000000 0.26314523 1
O O9 1 0.50000000 0.50000000 0.23685477 1
O O10 1 -0.00000000 0.00000000 0.73685477 1
O O11 1 0.50000000 0.50000000 0.76314523 1
O O12 1 0.34389304 0.19334622 0.01343738 1
O O13 1 0.65610696 0.80665378 0.01343738 1
O O14 1 0.80665378 0.34389304 0.98656262 1
O O15 1 0.19334622 0.65610696 0.98656262 1
O O16 1 0.84389304 0.30665378 0.51343738 1
O O17 1 0.15610696 0.69334622 0.51343738 1
O O18 1 0.30665378 0.15610696 0.48656262 1
O O19 1 0.69334622 0.84389304 0.48656262 1
| null | Description: formula is SrCaNdSbO6 e_above_hull is 0.0530356574374986 and spacegroup is 118. Generate the CIF file for this compound. |
# generated using pymatgen
data_KCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18001881
_cell_length_b 7.18001881
_cell_length_c 7.18001881
_cell_angle_alpha 98.59896441
_cell_angle_beta 98.59896441
_cell_angle_gamma 134.50448191
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuO
_chemical_formula_sum 'K4 Cu4 O4'
_cell_volume 243.45467078
_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
K K0 1 0.50000000 0.19028100 0.69028100 1
K K1 1 0.50000000 0.80971900 0.30971900 1
K K2 1 0.19028100 0.50000000 0.69028100 1
K K3 1 0.80971900 0.50000000 0.30971900 1
Cu Cu4 1 0.13904600 0.13904600 0.27809200 1
Cu Cu5 1 0.86095400 0.13904600 0.00000000 1
Cu Cu6 1 0.86095400 0.86095400 0.72190800 1
Cu Cu7 1 0.13904600 0.86095400 0.00000000 1
O O8 1 0.72163600 0.00000000 0.72163600 1
O O9 1 0.00000000 0.72163600 0.72163600 1
O O10 1 0.00000000 0.27836400 0.27836400 1
O O11 1 0.27836400 0.00000000 0.27836400 1
| null | Description: formula is KCuO e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_PmZnHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09813948
_cell_length_b 5.09813948
_cell_length_c 5.09813948
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmZnHg2
_chemical_formula_sum 'Pm1 Zn1 Hg2'
_cell_volume 93.69580405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is PmZnHg2 e_above_hull is 0.0168920716666667 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Eu2GaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43207915
_cell_length_b 5.43207915
_cell_length_c 5.43207915
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2GaHg
_chemical_formula_sum 'Eu2 Ga1 Hg1'
_cell_volume 113.34001591
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Ga Ga2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Eu2GaHg e_above_hull is 0.0195707315625002 and spacegroup is 225. Generate the CIF file for this compound. |
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