output
stringlengths
692
1.73k
instruction
float64
input
stringlengths
102
139
# 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.