output
stringlengths 692
1.73k
⌀ | instruction
float64 | input
stringlengths 102
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# generated using pymatgen
data_LuMgCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57649140
_cell_length_b 7.49395313
_cell_length_c 7.50535165
_cell_angle_alpha 59.40320375
_cell_angle_beta 59.68733972
_cell_angle_gamma 59.64636560
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMgCrS4
_chemical_formula_sum 'Lu2 Mg2 Cr2 S8'
_cell_volume 298.43674668
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.49999100 0.50000800 0.49999000 1
Lu Lu1 1 0.00000800 0.49999000 0.50000800 1
Mg Mg2 1 0.87531900 0.87414300 0.87520500 1
Mg Mg3 1 0.12468200 0.12587400 0.12478400 1
Cr Cr4 1 0.50003000 0.49998900 0.00000100 1
Cr Cr5 1 0.49998100 0.99998400 0.50000100 1
S S6 1 0.71520700 0.75274700 0.75074900 1
S S7 1 0.26950300 0.23393300 0.72694400 1
S S8 1 0.26907500 0.72699000 0.23496600 1
S S9 1 0.71866900 0.24721200 0.24925100 1
S S10 1 0.73090600 0.27301500 0.76503200 1
S S11 1 0.28131700 0.75279500 0.75076000 1
S S12 1 0.28479800 0.24724800 0.24925700 1
S S13 1 0.73051900 0.76606900 0.27305200 1
| null | Description: formula is LuMgCrS4 e_above_hull is 0.0491485974999967 and spacegroup is 74. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb3SbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89303954
_cell_length_b 6.89303954
_cell_length_c 6.89303954
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3SbF6
_chemical_formula_sum 'Rb3 Sb1 F6'
_cell_volume 231.58867119
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77400400 0.22599600 0.22599600 1
F F5 1 0.22599600 0.22599600 0.77400400 1
F F6 1 0.22599600 0.77400400 0.77400400 1
F F7 1 0.22599600 0.77400400 0.22599600 1
F F8 1 0.77400400 0.22599600 0.77400400 1
F F9 1 0.77400400 0.77400400 0.22599600 1
| null | Description: formula is Rb3SbF6 e_above_hull is 0.0225373037500027 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Gd8Sb3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80440770
_cell_length_b 7.08035748
_cell_length_c 14.94880691
_cell_angle_alpha 83.63189624
_cell_angle_beta 82.68941581
_cell_angle_gamma 105.58449856
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd8Sb3O8
_chemical_formula_sum 'Gd8 Sb3 O8'
_cell_volume 380.24975750
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.36796356 0.64901727 0.91099768 1
Gd Gd1 1 0.62994397 0.35098273 0.08900232 1
Gd Gd2 1 0.71441799 0.25855026 0.83032928 1
Gd Gd3 1 0.28619700 0.74144974 0.16967072 1
Gd Gd4 1 0.78744291 0.14450942 0.56966718 1
Gd Gd5 1 0.21260067 0.85549058 0.43033282 1
Gd Gd6 1 0.46983815 0.59247457 0.65265157 1
Gd Gd7 1 0.53001515 0.40752543 0.34734843 1
Sb Sb8 1 0.09605053 0.92353135 0.73365214 1
Sb Sb9 1 0.90617132 0.07646865 0.26634786 1
Sb Sb10 1 0.95545946 1.00000000 0.00000000 1
O O11 1 0.31720058 0.43628648 0.79847130 1
O O12 1 0.67938541 0.56371352 0.20152870 1
O O13 1 0.89756799 0.42725007 0.63223841 1
O O14 1 0.10255633 0.57274993 0.36776159 1
O O15 1 0.34914964 0.18327854 0.48543174 1
O O16 1 0.65130284 0.81672146 0.51456826 1
O O17 1 0.76550291 0.47186390 0.93429457 1
O O18 1 0.22793358 0.52813610 0.06570543 1
| null | Description: formula is Gd8Sb3O8 e_above_hull is 0.0 and spacegroup is 5. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ti2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48788348
_cell_length_b 10.48788348
_cell_length_c 7.05846000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.80235218
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Sn3
_chemical_formula_sum 'Ti8 Sn12'
_cell_volume 425.10155135
_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 0.08080600 0.91919400 0.95194700 1
Ti Ti1 1 0.58669800 0.91330200 0.75000000 1
Ti Ti2 1 0.91330200 0.58669800 0.25000000 1
Ti Ti3 1 0.41330200 0.08669800 0.25000000 1
Ti Ti4 1 0.58080600 0.41919400 0.54805300 1
Ti Ti5 1 0.08669800 0.41330200 0.75000000 1
Ti Ti6 1 0.91919400 0.08080600 0.04805300 1
Ti Ti7 1 0.41919400 0.58080600 0.45194700 1
Sn Sn8 1 0.22460500 0.77539500 0.92705100 1
Sn Sn9 1 0.87797100 0.12202900 0.42595400 1
Sn Sn10 1 0.72460500 0.27539500 0.57294900 1
Sn Sn11 1 0.27539500 0.72460500 0.42705100 1
Sn Sn12 1 0.77069500 0.72930500 0.25000000 1
Sn Sn13 1 0.12202900 0.87797100 0.57404600 1
Sn Sn14 1 0.37797100 0.62202900 0.07404600 1
Sn Sn15 1 0.72930500 0.77069500 0.75000000 1
Sn Sn16 1 0.77539500 0.22460500 0.07294900 1
Sn Sn17 1 0.27069500 0.22930500 0.25000000 1
Sn Sn18 1 0.22930500 0.27069500 0.75000000 1
Sn Sn19 1 0.62202900 0.37797100 0.92595400 1
| null | Description: formula is Ti2Sn3 e_above_hull is 0.0 and spacegroup is 64. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tb(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14021600
_cell_length_b 4.14021600
_cell_length_c 9.87206500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(SiIr)2
_chemical_formula_sum 'Tb2 Si4 Ir4'
_cell_volume 169.22090173
_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 0.50000000 0.25466300 1
Tb Tb1 1 0.50000000 0.00000000 0.74533700 1
Si Si2 1 0.00000000 0.00000000 0.50000000 1
Si Si3 1 0.50000000 0.50000000 0.50000000 1
Si Si4 1 0.00000000 0.50000000 0.86897700 1
Si Si5 1 0.50000000 0.00000000 0.13102300 1
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1
Ir Ir7 1 0.50000000 0.50000000 0.00000000 1
Ir Ir8 1 0.00000000 0.50000000 0.62835000 1
Ir Ir9 1 0.50000000 0.00000000 0.37165000 1
| null | Description: formula is Tb(SiIr)2 e_above_hull is 0.0276363860000001 and spacegroup is 129. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ti2RePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18390100
_cell_length_b 3.18390100
_cell_length_c 6.12926700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2RePt
_chemical_formula_sum 'Ti2 Re1 Pt1'
_cell_volume 62.13376221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25910800 1
Ti Ti1 1 0.50000000 0.50000000 0.74089200 1
Re Re2 1 0.00000000 0.00000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Ti2RePt e_above_hull is 0.0 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28677742
_cell_length_b 6.28677742
_cell_length_c 6.28677742
_cell_angle_alpha 131.53312379
_cell_angle_beta 131.53312379
_cell_angle_gamma 70.96741419
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaY3
_chemical_formula_sum 'La1 Y3'
_cell_volume 136.34839832
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.75000000 0.25000000 0.50000000 1
Y Y2 1 0.25000000 0.75000000 0.50000000 1
Y Y3 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is LaY3 e_above_hull is 0.0383605662499988 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43752639
_cell_length_b 8.43752639
_cell_length_c 5.01420300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.47248281
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 130.98958426
_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 0.11101900 0.88898100 0.50000000 1
Li Li1 1 0.77746800 0.22253200 0.50000000 1
Mg Mg2 1 0.00110700 0.99889300 0.00000000 1
Mg Mg3 1 0.33205500 0.66794500 0.00000000 1
Mg Mg4 1 0.66715900 0.33284100 0.00000000 1
Mg Mg5 1 0.44452600 0.55547400 0.50000000 1
| null | Description: formula is LiMg2 e_above_hull is 0.0109141966666665 and spacegroup is 38. Generate the CIF file for this compound. |
# generated using pymatgen
data_SmYCo17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28925896
_cell_length_b 6.28925896
_cell_length_c 6.28925835
_cell_angle_alpha 83.09786160
_cell_angle_beta 83.09786160
_cell_angle_gamma 83.09785594
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYCo17
_chemical_formula_sum 'Sm1 Y1 Co17'
_cell_volume 243.76254047
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34432800 0.34432800 0.34432800 1
Y Y1 1 0.65670600 0.65670600 0.65670600 1
Co Co2 1 0.34552100 0.34552100 0.84941200 1
Co Co3 1 0.84941200 0.34552100 0.34552100 1
Co Co4 1 0.34552100 0.84941200 0.34552100 1
Co Co5 1 0.65529800 0.65529800 0.15044600 1
Co Co6 1 0.15044600 0.65529800 0.65529800 1
Co Co7 1 0.65529800 0.15044600 0.65529800 1
Co Co8 1 0.71295800 0.28721500 0.99938300 1
Co Co9 1 0.99938300 0.71295800 0.28721500 1
Co Co10 1 0.28721500 0.99938300 0.71295800 1
Co Co11 1 0.99938300 0.28721500 0.71295800 1
Co Co12 1 0.71295800 0.99938300 0.28721500 1
Co Co13 1 0.28721500 0.71295800 0.99938300 1
Co Co14 1 0.99922700 0.99922700 0.50042100 1
Co Co15 1 0.50042100 0.99922700 0.99922700 1
Co Co16 1 0.99922700 0.50042100 0.99922700 1
Co Co17 1 0.90375800 0.90375800 0.90375800 1
Co Co18 1 0.09572700 0.09572700 0.09572700 1
| null | Description: formula is SmYCo17 e_above_hull is 0.0 and spacegroup is 160. Generate the CIF file for this compound. |
# generated using pymatgen
data_Yb4Sb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73644336
_cell_length_b 8.73644336
_cell_length_c 8.73644336
_cell_angle_alpha 149.14576672
_cell_angle_beta 149.14576672
_cell_angle_gamma 44.19678906
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb4Sb2O
_chemical_formula_sum 'Yb4 Sb2 O1'
_cell_volume 174.87649373
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1
Yb Yb1 1 0.66311900 0.66311900 0.00000000 1
Yb Yb2 1 0.33688100 0.33688100 0.00000000 1
Yb Yb3 1 0.00000000 0.50000000 0.50000000 1
Sb Sb4 1 0.13933200 0.13933200 0.00000000 1
Sb Sb5 1 0.86066800 0.86066800 0.00000000 1
O O6 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is Yb4Sb2O e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_SrLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27053500
_cell_length_b 7.45478500
_cell_length_c 13.14124963
_cell_angle_alpha 85.71667651
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaCl5
_chemical_formula_sum 'Sr2 La2 Cl10'
_cell_volume 417.19524966
_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 0.75000000 0.54200600 0.64736000 1
Sr Sr1 1 0.25000000 0.45799400 0.35264000 1
La La2 1 0.25000000 0.95086500 0.83939500 1
La La3 1 0.75000000 0.04913500 0.16060500 1
Cl Cl4 1 0.75000000 0.95405800 0.68606400 1
Cl Cl5 1 0.25000000 0.85704100 0.06565700 1
Cl Cl6 1 0.25000000 0.69151600 0.52346100 1
Cl Cl7 1 0.75000000 0.67570100 0.87871700 1
Cl Cl8 1 0.75000000 0.68394300 0.26008400 1
Cl Cl9 1 0.25000000 0.31605700 0.73991600 1
Cl Cl10 1 0.25000000 0.32429900 0.12128300 1
Cl Cl11 1 0.75000000 0.30848400 0.47653900 1
Cl Cl12 1 0.75000000 0.14295900 0.93434300 1
Cl Cl13 1 0.25000000 0.04594200 0.31393600 1
| null | Description: formula is SrLaCl5 e_above_hull is 0.0745605428571449 and spacegroup is 11. Generate the CIF file for this compound. |
# generated using pymatgen
data_SrSmEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86793525
_cell_length_b 6.00897588
_cell_length_c 8.39480148
_cell_angle_alpha 90.09355652
_cell_angle_beta 89.62853927
_cell_angle_gamma 90.01676868
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSmEuSbO6
_chemical_formula_sum 'Sr2 Sm2 Eu2 Sb2 O12'
_cell_volume 295.99643517
_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 0.51248154 0.54729059 0.25091320 1
Sr Sr1 1 0.48751846 0.45270941 0.74908680 1
Sm Sm2 1 0.50000000 -0.00000000 -0.00000000 1
Sm Sm3 1 -0.00000000 0.50000000 0.50000000 1
Eu Eu4 1 0.98667727 0.04874081 0.24885238 1
Eu Eu5 1 0.01332273 0.95125919 0.75114762 1
Sb Sb6 1 -0.00000000 0.50000000 -0.00000000 1
Sb Sb7 1 0.50000000 -0.00000000 0.50000000 1
O O8 1 0.18302034 0.22035829 0.94878760 1
O O9 1 0.31452065 0.72260855 0.55048978 1
O O10 1 0.81697966 0.77964171 0.05121240 1
O O11 1 0.68547935 0.27739145 0.44951022 1
O O12 1 0.27689976 0.69045397 0.95178524 1
O O13 1 0.22195062 0.18853852 0.55057698 1
O O14 1 0.72310024 0.30954603 0.04821476 1
O O15 1 0.77804938 0.81146148 0.44942302 1
O O16 1 0.40258015 0.97303746 0.26835053 1
O O17 1 0.09034821 0.46834159 0.23177997 1
O O18 1 0.59741985 0.02696254 0.73164947 1
O O19 1 0.90965179 0.53165841 0.76822003 1
| null | Description: formula is SrSmEuSbO6 e_above_hull is 0.0109937457023807 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13179400
_cell_length_b 4.13179400
_cell_length_c 4.13179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPt3
_chemical_formula_sum 'Tb1 Pt3'
_cell_volume 70.53683712
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.50000000 0.50000000 0.00000000 1
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1
| null | Description: formula is TbPt3 e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_DyGaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37501700
_cell_length_b 5.46205977
_cell_length_c 5.70115717
_cell_angle_alpha 95.78141250
_cell_angle_beta 112.56277535
_cell_angle_gamma 66.39109773
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGaCu
_chemical_formula_sum 'Dy2 Ga2 Cu2'
_cell_volume 115.05451109
_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 0.74270900 0.71934000 0.20475900 1
Dy Dy1 1 0.25729100 0.28066000 0.79524100 1
Ga Ga2 1 0.55205100 0.28052300 0.38462500 1
Ga Ga3 1 0.44794900 0.71947700 0.61537500 1
Cu Cu4 1 0.04797300 0.11765900 0.21360500 1
Cu Cu5 1 0.95202700 0.88234100 0.78639500 1
| null | Description: formula is DyGaCu e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tb5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21050944
_cell_length_b 9.21050944
_cell_length_c 6.72054200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999601
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5NiPb3
_chemical_formula_sum 'Tb10 Ni2 Pb6'
_cell_volume 493.74447980
_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 0.23889600 0.23889600 0.75000000 1
Tb Tb1 1 0.00000000 0.76110400 0.75000000 1
Tb Tb2 1 0.23889600 0.00000000 0.25000000 1
Tb Tb3 1 0.76110400 0.00000000 0.75000000 1
Tb Tb4 1 0.33333300 0.66666700 0.50000000 1
Tb Tb5 1 0.66666700 0.33333300 0.50000000 1
Tb Tb6 1 0.76110400 0.76110400 0.25000000 1
Tb Tb7 1 0.00000000 0.23889600 0.25000000 1
Tb Tb8 1 0.33333300 0.66666700 0.00000000 1
Tb Tb9 1 0.66666700 0.33333300 0.00000000 1
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1
Pb Pb12 1 0.60114500 0.00000000 0.25000000 1
Pb Pb13 1 0.00000000 0.60114500 0.25000000 1
Pb Pb14 1 0.60114500 0.60114500 0.75000000 1
Pb Pb15 1 0.39885500 0.39885500 0.25000000 1
Pb Pb16 1 0.00000000 0.39885500 0.75000000 1
Pb Pb17 1 0.39885500 0.00000000 0.75000000 1
| null | Description: formula is Tb5NiPb3 e_above_hull is 0.0 and spacegroup is 193. Generate the CIF file for this compound. |
# generated using pymatgen
data_CaH3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72707700
_cell_length_b 3.72707700
_cell_length_c 3.72707700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaH3Pd
_chemical_formula_sum 'Ca1 H3 Pd1'
_cell_volume 51.77321036
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
H H1 1 0.50000000 0.00000000 0.00000000 1
H H2 1 0.00000000 0.50000000 0.00000000 1
H H3 1 0.00000000 0.00000000 0.50000000 1
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is CaH3Pd e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiPm2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11990140
_cell_length_b 5.11990140
_cell_length_c 5.11990140
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPm2Pt
_chemical_formula_sum 'Li1 Pm2 Pt1'
_cell_volume 94.90078275
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pm Pm1 1 0.25000000 0.25000000 0.25000000 1
Pm Pm2 1 0.75000000 0.75000000 0.75000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is LiPm2Pt e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaEuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34861085
_cell_length_b 5.34861085
_cell_length_c 5.34861085
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaEuAu2
_chemical_formula_sum 'La1 Eu1 Au2'
_cell_volume 108.19520260
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is LaEuAu2 e_above_hull is 0.0223030499999996 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb3ErF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94467607
_cell_length_b 6.94467607
_cell_length_c 6.94467607
_cell_angle_alpha 93.12790088
_cell_angle_beta 118.21083860
_cell_angle_gamma 118.21083860
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3ErF6
_chemical_formula_sum 'Rb3 Er1 F6'
_cell_volume 242.84556873
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.75000000 0.25000000 1
Rb Rb1 1 0.50000000 0.25000000 0.75000000 1
Rb Rb2 1 0.00000000 0.50000000 0.50000000 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.69888600 0.00000000 0.69888600 1
F F5 1 0.30111400 0.00000000 0.30111400 1
F F6 1 0.69888600 0.69888600 0.00000000 1
F F7 1 0.30111400 0.30111400 0.00000000 1
F F8 1 0.00000000 0.22842800 0.22842800 1
F F9 1 0.00000000 0.77157200 0.77157200 1
| null | Description: formula is Rb3ErF6 e_above_hull is 0.0387338209999992 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_K2PdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06316094
_cell_length_b 7.06316094
_cell_length_c 7.06316094
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PdCl6
_chemical_formula_sum 'K2 Pd1 Cl6'
_cell_volume 249.16228743
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.76501900 0.76501900 0.23498100 1
Cl Cl4 1 0.76501900 0.23498100 0.76501900 1
Cl Cl5 1 0.23498100 0.76501900 0.23498100 1
Cl Cl6 1 0.23498100 0.23498100 0.76501900 1
Cl Cl7 1 0.23498100 0.76501900 0.76501900 1
Cl Cl8 1 0.76501900 0.23498100 0.23498100 1
| null | Description: formula is K2PdCl6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72648266
_cell_length_b 5.72263780
_cell_length_c 9.70762787
_cell_angle_alpha 89.80945837
_cell_angle_beta 89.71405459
_cell_angle_gamma 59.96179190
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCoO3
_chemical_formula_sum 'Ba4 Co4 O12'
_cell_volume 275.39434450
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33353900 0.33343000 0.49968200 1
Ba Ba1 1 0.33283300 0.33362900 0.00008900 1
Ba Ba2 1 0.66659700 0.66670200 0.24976200 1
Ba Ba3 1 0.66671900 0.66627300 0.75016100 1
Co Co4 1 0.00073500 0.99929500 0.62500800 1
Co Co5 1 0.99835800 0.00081100 0.87515400 1
Co Co6 1 0.99927000 0.00079200 0.12526400 1
Co Co7 1 0.00161100 0.99894300 0.37460400 1
O O8 1 0.85415500 0.85356400 0.49497700 1
O O9 1 0.85375500 0.85389500 0.99497100 1
O O10 1 0.70730300 0.14613900 0.24706400 1
O O11 1 0.70669500 0.14667000 0.74899500 1
O O12 1 0.29398600 0.85298500 0.50118400 1
O O13 1 0.29159500 0.85471000 0.00269200 1
O O14 1 0.85450200 0.29227400 0.50337700 1
O O15 1 0.85189100 0.29573900 0.00300500 1
O O16 1 0.14834200 0.70441400 0.24753100 1
O O17 1 0.14601800 0.70689500 0.74618800 1
O O18 1 0.14560500 0.14710100 0.25515200 1
O O19 1 0.14648400 0.14574200 0.75514100 1
| null | Description: formula is BaCoO3 e_above_hull is 0.0010551949999983 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_YSnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78755400
_cell_length_b 6.04903100
_cell_length_c 8.27261444
_cell_angle_alpha 76.80907510
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnF7
_chemical_formula_sum 'Y2 Sn2 F14'
_cell_volume 281.97521264
_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 0.75363100 0.15426000 0.81101800 1
Y Y1 1 0.25363100 0.84574000 0.18898200 1
Sn Sn2 1 0.75994600 0.31480500 0.27410300 1
Sn Sn3 1 0.25994600 0.68519500 0.72589700 1
F F4 1 0.47165100 0.02762400 0.98720300 1
F F5 1 0.97165100 0.97237600 0.01279700 1
F F6 1 0.49214900 0.43655500 0.73596600 1
F F7 1 0.99214900 0.56344500 0.26403400 1
F F8 1 0.75556200 0.27218800 0.51979400 1
F F9 1 0.25556200 0.72781200 0.48020600 1
F F10 1 0.01673800 0.44281200 0.74291800 1
F F11 1 0.51673800 0.55718800 0.25708200 1
F F12 1 0.52693800 0.90244300 0.70514400 1
F F13 1 0.02693800 0.09755700 0.29485600 1
F F14 1 0.52382100 0.06814200 0.29637900 1
F F15 1 0.02382100 0.93185800 0.70362100 1
F F16 1 0.76146400 0.36930900 0.02749100 1
F F17 1 0.26146400 0.63069100 0.97250900 1
| null | Description: formula is YSnF7 e_above_hull is 0.0036573630555558 and spacegroup is 4. Generate the CIF file for this compound. |
# generated using pymatgen
data_NiMoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85716416
_cell_length_b 5.85716416
_cell_length_c 3.74992300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000178
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiMoP
_chemical_formula_sum 'Ni3 Mo3 P3'
_cell_volume 111.41092145
_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
Ni Ni0 1 0.74903700 0.74903700 0.00000000 1
Ni Ni1 1 0.25096300 0.00000000 0.00000000 1
Ni Ni2 1 0.00000000 0.25096300 0.00000000 1
Mo Mo3 1 0.00000000 0.58617400 0.50000000 1
Mo Mo4 1 0.58617400 0.00000000 0.50000000 1
Mo Mo5 1 0.41382600 0.41382600 0.50000000 1
P P6 1 0.00000000 0.00000000 0.50000000 1
P P7 1 0.66666700 0.33333300 0.00000000 1
P P8 1 0.33333300 0.66666700 0.00000000 1
| null | Description: formula is NiMoP e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_CeMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22276564
_cell_length_b 5.22276564
_cell_length_c 5.22276564
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg3
_chemical_formula_sum 'Ce1 Mg3'
_cell_volume 100.73644414
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is CeMg3 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_BiSbPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31589054
_cell_length_b 4.31589054
_cell_length_c 5.60111000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000823
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSbPt2
_chemical_formula_sum 'Bi1 Sb1 Pt2'
_cell_volume 90.35361642
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.33333300 0.66666700 0.50000000 1
Pt Pt2 1 0.66666700 0.33333300 0.74456400 1
Pt Pt3 1 0.66666700 0.33333300 0.25543600 1
| null | Description: formula is BiSbPt2 e_above_hull is 0.0129133949999999 and spacegroup is 187. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb2LaCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52618154
_cell_length_b 7.52618154
_cell_length_c 7.52618154
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LaCuCl6
_chemical_formula_sum 'Rb2 La1 Cu1 Cl6'
_cell_volume 301.44568437
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.73981700 0.26018300 0.26018300 1
Cl Cl5 1 0.26018300 0.26018300 0.73981700 1
Cl Cl6 1 0.26018300 0.73981700 0.73981700 1
Cl Cl7 1 0.26018300 0.73981700 0.26018300 1
Cl Cl8 1 0.73981700 0.26018300 0.73981700 1
Cl Cl9 1 0.73981700 0.73981700 0.26018300 1
| null | Description: formula is Rb2LaCuCl6 e_above_hull is 0.0732311297500007 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tm2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93191848
_cell_length_b 4.93191848
_cell_length_c 4.93191848
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CuAu
_chemical_formula_sum 'Tm2 Cu1 Au1'
_cell_volume 84.82671916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Tm2CuAu e_above_hull is 0.0139139737499993 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_FeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01087283
_cell_length_b 4.01087283
_cell_length_c 7.29005400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001367
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI2
_chemical_formula_sum 'Fe1 I2'
_cell_volume 101.56383740
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
I I1 1 0.33333300 0.66666700 0.22222700 1
I I2 1 0.66666700 0.33333300 0.77777300 1
| null | Description: formula is FeI2 e_above_hull is 0.0 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZnSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44286787
_cell_length_b 4.44286787
_cell_length_c 4.44286787
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnRh2
_chemical_formula_sum 'Zn1 Sn1 Rh2'
_cell_volume 62.01192248
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Sn Sn1 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 ZnSnRh2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Th(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85313279
_cell_length_b 6.85313279
_cell_length_c 6.85313279
_cell_angle_alpha 97.72608549
_cell_angle_beta 97.72608549
_cell_angle_gamma 136.98081605
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(Al2Cr)4
_chemical_formula_sum 'Th1 Al8 Cr4'
_cell_volume 204.29413978
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.27583200 0.77583200 1
Al Al2 1 0.27583200 0.50000000 0.77583200 1
Al Al3 1 0.72416800 0.50000000 0.22416800 1
Al Al4 1 0.50000000 0.72416800 0.22416800 1
Al Al5 1 0.00000000 0.34449700 0.34449700 1
Al Al6 1 0.00000000 0.65550300 0.65550300 1
Al Al7 1 0.65550300 0.00000000 0.65550300 1
Al Al8 1 0.34449700 0.00000000 0.34449700 1
Cr Cr9 1 0.00000000 0.00000000 0.50000000 1
Cr Cr10 1 0.00000000 0.50000000 0.00000000 1
Cr Cr11 1 0.50000000 0.00000000 0.00000000 1
Cr Cr12 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Th(Al2Cr)4 e_above_hull is 0.0116541500769189 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_DyLuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10344420
_cell_length_b 5.10344420
_cell_length_c 5.10344420
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLuAg2
_chemical_formula_sum 'Dy1 Lu1 Ag2'
_cell_volume 93.98858550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is DyLuAg2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Y2Cr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49667730
_cell_length_b 5.49667730
_cell_length_c 5.58001429
_cell_angle_alpha 75.01528876
_cell_angle_beta 75.01528876
_cell_angle_gamma 35.85268923
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Cr2C3
_chemical_formula_sum 'Y2 Cr2 C3'
_cell_volume 95.02853697
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39422600 0.39422600 0.31764300 1
Y Y1 1 0.60577400 0.60577400 0.68235700 1
Cr Cr2 1 0.15667800 0.15667800 0.10887800 1
Cr Cr3 1 0.84332200 0.84332200 0.89112200 1
C C4 1 0.71404400 0.71404400 0.22841200 1
C C5 1 0.28595600 0.28595600 0.77158800 1
C C6 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Y2Cr2C3 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25432378
_cell_length_b 3.25432378
_cell_length_c 36.89402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999549
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W4 Se4 S4'
_cell_volume 338.38275330
_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
W W0 1 0.33333300 0.66666700 0.71817200 1
W W1 1 0.33333300 0.66666700 0.09392900 1
W W2 1 0.66666700 0.33333300 0.90607100 1
W W3 1 0.66666700 0.33333300 0.28182800 1
Se Se4 1 0.33333300 0.66666700 0.32807600 1
Se Se5 1 0.66666700 0.33333300 0.67192400 1
Se Se6 1 0.66666700 0.33333300 0.76443000 1
Se Se7 1 0.33333300 0.66666700 0.23557000 1
S S8 1 0.33333300 0.66666700 0.94804300 1
S S9 1 0.66666700 0.33333300 0.05195700 1
S S10 1 0.66666700 0.33333300 0.13590200 1
S S11 1 0.33333300 0.66666700 0.86409800 1
| null | Description: formula is WSeS e_above_hull is 0.0143883941666667 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81745300
_cell_length_b 4.94106581
_cell_length_c 4.83089991
_cell_angle_alpha 90.12399428
_cell_angle_beta 89.99976023
_cell_angle_gamma 89.99846204
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co2 O4'
_cell_volume 67.25186628
_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 0.50000000 0.50000200 0.99999600 1
Co Co1 1 0.00000000 0.00000000 0.99999700 1
O O2 1 0.49999400 0.16741000 0.80565500 1
O O3 1 0.00000100 0.66739700 0.80563800 1
O O4 1 0.00000000 0.33260300 0.19436400 1
O O5 1 0.50000600 0.83258900 0.19435200 1
| null | Description: formula is CoO2 e_above_hull is 0.008334681666664 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ni4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71513900
_cell_length_b 3.71513900
_cell_length_c 3.71513900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni4N
_chemical_formula_sum 'Ni4 N1'
_cell_volume 51.27730620
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Ni4N e_above_hull is 0.0666879759999989 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35733286
_cell_length_b 6.35733286
_cell_length_c 5.04217200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000890
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd3
_chemical_formula_sum 'Mg2 Cd6'
_cell_volume 176.48107905
_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 0.66666700 0.33333300 0.75000000 1
Mg Mg1 1 0.33333300 0.66666700 0.25000000 1
Cd Cd2 1 0.66596200 0.83298100 0.75000000 1
Cd Cd3 1 0.33403800 0.16701900 0.25000000 1
Cd Cd4 1 0.83298100 0.16701900 0.25000000 1
Cd Cd5 1 0.16701900 0.33403800 0.75000000 1
Cd Cd6 1 0.16701900 0.83298100 0.75000000 1
Cd Cd7 1 0.83298100 0.66596200 0.25000000 1
| null | Description: formula is MgCd3 e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Zn3PBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06378200
_cell_length_b 6.70679700
_cell_length_c 7.07275924
_cell_angle_alpha 88.95061438
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3PBr3
_chemical_formula_sum 'Zn3 P1 Br3'
_cell_volume 192.73544580
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.47533000 0.70248300 1
Zn Zn1 1 0.50000000 0.49803800 0.12481700 1
Zn Zn2 1 0.50000000 0.02798300 0.84861400 1
P P3 1 0.50000000 0.37172400 0.82436400 1
Br Br4 1 0.00000000 0.87151900 0.67237900 1
Br Br5 1 0.50000000 0.86373600 0.16279100 1
Br Br6 1 0.00000000 0.38766900 0.33120300 1
| null | Description: formula is Zn3PBr3 e_above_hull is 0.0 and spacegroup is 6. Generate the CIF file for this compound. |
# generated using pymatgen
data_Zr2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52936100
_cell_length_b 5.57643377
_cell_length_c 10.32857239
_cell_angle_alpha 75.46685797
_cell_angle_beta 74.92567409
_cell_angle_gamma 60.66498797
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2N2O
_chemical_formula_sum 'Zr8 N8 O4'
_cell_volume 265.17888547
_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 0.69219900 0.68811000 0.96203100 1
Zr Zr1 1 0.83042900 0.81659300 0.53778800 1
Zr Zr2 1 0.41200700 0.44224600 0.71278500 1
Zr Zr3 1 0.92084300 0.95277200 0.21272100 1
Zr Zr4 1 0.08698700 0.06625500 0.78794400 1
Zr Zr5 1 0.56560300 0.57969300 0.28691800 1
Zr Zr6 1 0.20091000 0.16862300 0.46367300 1
Zr Zr7 1 0.31965300 0.30908500 0.03748600 1
N N8 1 0.08405100 0.67533900 0.87355900 1
N N9 1 0.41775900 0.82880300 0.62158900 1
N N10 1 0.38386900 0.07415700 0.87450300 1
N N11 1 0.11204300 0.42465200 0.62810100 1
N N12 1 0.16985000 0.86733200 0.37678000 1
N N13 1 0.62094700 0.91967100 0.12494400 1
N N14 1 0.57749000 0.17319900 0.36986100 1
N N15 1 0.92122500 0.32669700 0.12138000 1
O O16 1 0.67952200 0.37316900 0.87593500 1
O O17 1 0.81245900 0.12914000 0.62543600 1
O O18 1 0.87293400 0.56425900 0.37881600 1
O O19 1 0.31921800 0.62020400 0.12775000 1
| null | Description: formula is Zr2N2O e_above_hull is 0.0784693332499983 and spacegroup is 1. Generate the CIF file for this compound. |
# generated using pymatgen
data_CaCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20286300
_cell_length_b 5.46027100
_cell_length_c 11.13506600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuO2
_chemical_formula_sum 'Ca4 Cu4 O8'
_cell_volume 194.73560125
_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
Ca Ca0 1 0.50462800 0.97555700 0.86270600 1
Ca Ca1 1 0.49537200 0.47555700 0.63729400 1
Ca Ca2 1 0.50462800 0.02444300 0.13729400 1
Ca Ca3 1 0.49537200 0.52444300 0.36270600 1
Cu Cu4 1 0.00707200 0.48498700 0.87811700 1
Cu Cu5 1 0.99292800 0.01501300 0.37811700 1
Cu Cu6 1 0.99292800 0.98498700 0.62188300 1
Cu Cu7 1 0.00707200 0.51501300 0.12188300 1
O O8 1 0.99901500 0.77329900 0.24569100 1
O O9 1 0.01554900 0.75649400 0.99389700 1
O O10 1 0.00098500 0.27329900 0.25430900 1
O O11 1 0.99901500 0.22670100 0.75430900 1
O O12 1 0.00098500 0.72670100 0.74569100 1
O O13 1 0.98445100 0.74350600 0.49389700 1
O O14 1 0.01554900 0.24350600 0.00610300 1
O O15 1 0.98445100 0.25649400 0.50610300 1
| null | Description: formula is CaCuO2 e_above_hull is 0.0697150772916668 and spacegroup is 18. Generate the CIF file for this compound. |
# generated using pymatgen
data_Er2OsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83833714
_cell_length_b 4.83833714
_cell_length_c 4.83833714
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2OsPd
_chemical_formula_sum 'Er2 Os1 Pd1'
_cell_volume 80.08909442
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Er Er1 1 0.25000000 0.25000000 0.25000000 1
Os Os2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Er2OsPd e_above_hull is 0.0229844572500015 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16456999
_cell_length_b 3.16456999
_cell_length_c 15.02943000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999978
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg
_chemical_formula_sum 'Li3 Mg3'
_cell_volume 130.34745412
_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 0.00000000 0.00000000 0.66624300 1
Li Li1 1 0.66666700 0.33333300 0.50000000 1
Li Li2 1 0.00000000 0.00000000 0.33375700 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
Mg Mg4 1 0.66666700 0.33333300 0.83127400 1
Mg Mg5 1 0.66666700 0.33333300 0.16872600 1
| null | Description: formula is LiMg e_above_hull is 0.0529581633333333 and spacegroup is 187. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr2FeIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61332800
_cell_length_b 5.61376026
_cell_length_c 5.61924563
_cell_angle_alpha 60.43173026
_cell_angle_beta 60.12053478
_cell_angle_gamma 60.24995874
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2FeIrO6
_chemical_formula_sum 'Sr2 Fe1 Ir1 O6'
_cell_volume 125.96547485
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75005600 0.75032300 0.74956600 1
Sr Sr1 1 0.24994400 0.24967700 0.25043400 1
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.77841900 0.23834000 0.72560300 1
O O5 1 0.22158100 0.76166000 0.27439700 1
O O6 1 0.24372300 0.71024400 0.79350600 1
O O7 1 0.75627700 0.28975600 0.20649400 1
O O8 1 0.72048800 0.78339700 0.26589700 1
O O9 1 0.27951200 0.21660300 0.73410300 1
| null | Description: formula is Sr2FeIrO6 e_above_hull is 0.0 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tm(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02886400
_cell_length_b 6.62755142
_cell_length_c 6.62755142
_cell_angle_alpha 81.72425021
_cell_angle_beta 67.70404780
_cell_angle_gamma 67.70404780
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(Al2Fe)4
_chemical_formula_sum 'Tm1 Al8 Fe4'
_cell_volume 189.09569366
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.66216600 0.33783400 1
Al Al2 1 0.00000000 0.33783400 0.66216600 1
Al Al3 1 0.66216600 0.33783400 0.33783400 1
Al Al4 1 0.33783400 0.66216600 0.66216600 1
Al Al5 1 0.50000000 0.21936400 0.78063600 1
Al Al6 1 0.50000000 0.78063600 0.21936400 1
Al Al7 1 0.71936400 0.78063600 0.78063600 1
Al Al8 1 0.28063600 0.21936400 0.21936400 1
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Fe Fe11 1 0.00000000 0.00000000 0.50000000 1
Fe Fe12 1 0.50000000 0.00000000 0.50000000 1
| null | Description: formula is Tm(Al2Fe)4 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_CeSi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59967238
_cell_length_b 8.59967238
_cell_length_c 4.24702100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.25503350
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi2Pt
_chemical_formula_sum 'Ce2 Si4 Pt2'
_cell_volume 151.04752210
_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
Ce Ce0 1 0.39641700 0.60358300 0.25000000 1
Ce Ce1 1 0.60358300 0.39641700 0.75000000 1
Si Si2 1 0.03447300 0.96552700 0.25000000 1
Si Si3 1 0.96552700 0.03447300 0.75000000 1
Si Si4 1 0.25074200 0.74925800 0.75000000 1
Si Si5 1 0.74925800 0.25074200 0.25000000 1
Pt Pt6 1 0.82102000 0.17898000 0.75000000 1
Pt Pt7 1 0.17898000 0.82102000 0.25000000 1
| null | Description: formula is CeSi2Pt e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_Dy2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85264049
_cell_length_b 4.85264049
_cell_length_c 4.85264049
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CuOs
_chemical_formula_sum 'Dy2 Cu1 Os1'
_cell_volume 80.80148753
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Dy2CuOs e_above_hull is 0.0088875761249989 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sc(ReO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86713800
_cell_length_b 5.66547300
_cell_length_c 7.57549283
_cell_angle_alpha 82.19542226
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(ReO3)2
_chemical_formula_sum 'Sc2 Re4 O12'
_cell_volume 206.95651660
_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 0.50000000 0.00000000 0.50000000 1
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1
Re Re2 1 0.99127500 0.12919600 0.84969500 1
Re Re3 1 0.00872500 0.87080400 0.15030500 1
Re Re4 1 0.50872500 0.62919600 0.84969500 1
Re Re5 1 0.49127500 0.37080400 0.15030500 1
O O6 1 0.32462400 0.67427500 0.61709000 1
O O7 1 0.23066600 0.84179000 0.92990500 1
O O8 1 0.21643200 0.57789000 0.24716700 1
O O9 1 0.82462400 0.82572500 0.38291000 1
O O10 1 0.71643200 0.92211000 0.75283300 1
O O11 1 0.78356800 0.42211000 0.75283300 1
O O12 1 0.67537600 0.32572500 0.38291000 1
O O13 1 0.28356800 0.07789000 0.24716700 1
O O14 1 0.26933400 0.34179000 0.92990500 1
O O15 1 0.17537600 0.17427500 0.61709000 1
O O16 1 0.76933400 0.15821000 0.07009500 1
O O17 1 0.73066600 0.65821000 0.07009500 1
| null | Description: formula is Sc(ReO3)2 e_above_hull is 0.0064057190972182 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr2B4Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60485498
_cell_length_b 6.31883118
_cell_length_c 5.79067902
_cell_angle_alpha 77.67109411
_cell_angle_beta 54.26552511
_cell_angle_gamma 48.06338078
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2B4Rh5
_chemical_formula_sum 'Sr2 B4 Rh5'
_cell_volume 160.66291693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85560200 0.85560200 0.14439800 1
Sr Sr1 1 0.14439800 0.14439800 0.85560200 1
B B2 1 0.79315000 0.46302900 0.53697100 1
B B3 1 0.20685000 0.53697100 0.46302900 1
B B4 1 0.53697100 0.20685000 0.79315000 1
B B5 1 0.46302900 0.79315000 0.20685000 1
Rh Rh6 1 0.50000000 0.50000000 0.50000000 1
Rh Rh7 1 0.50000000 0.50000000 0.00000000 1
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1
Rh Rh9 1 0.75000000 0.75000000 0.75000000 1
Rh Rh10 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is Sr2B4Rh5 e_above_hull is 0.0 and spacegroup is 69. Generate the CIF file for this compound. |
# generated using pymatgen
data_Zn(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24256500
_cell_length_b 5.24256500
_cell_length_c 5.45554500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(GaS2)2
_chemical_formula_sum 'Zn1 Ga2 S4'
_cell_volume 149.94285988
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1
S S3 1 0.73782900 0.73782900 0.24515900 1
S S4 1 0.26217100 0.26217100 0.24515900 1
S S5 1 0.26217100 0.73782900 0.75484100 1
S S6 1 0.73782900 0.26217100 0.75484100 1
| null | Description: formula is Zn(GaS2)2 e_above_hull is 0.0090713442857142 and spacegroup is 111. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2InAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63189731
_cell_length_b 4.63189731
_cell_length_c 4.63189731
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2InAu
_chemical_formula_sum 'Li2 In1 Au1'
_cell_volume 70.26867596
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is Li2InAu e_above_hull is 0.0 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2ThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69915457
_cell_length_b 3.69915457
_cell_length_c 5.54453800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001028
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2ThN2
_chemical_formula_sum 'Li2 Th1 N2'
_cell_volume 65.70537672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40357700 1
Li Li1 1 0.66666700 0.33333300 0.59642300 1
Th Th2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.33333300 0.66666700 0.77285600 1
N N4 1 0.66666700 0.33333300 0.22714400 1
| null | Description: formula is Li2ThN2 e_above_hull is 0.0 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_SbOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31880916
_cell_length_b 5.31880916
_cell_length_c 5.31880916
_cell_angle_alpha 138.06621856
_cell_angle_beta 134.22002000
_cell_angle_gamma 63.81102294
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbOF3
_chemical_formula_sum 'Sb1 O1 F3'
_cell_volume 71.11374127
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.00000000 0.00000000 0.00000000 1
O O1 1 0.00000000 0.50000000 0.50000000 1
F F2 1 0.79066100 0.79066100 0.00000000 1
F F3 1 0.50000000 0.00000000 0.50000000 1
F F4 1 0.20933900 0.20933900 0.00000000 1
| null | Description: formula is SbOF3 e_above_hull is 0.0468056849000033 and spacegroup is 71. Generate the CIF file for this compound. |
# generated using pymatgen
data_NdSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10602400
_cell_length_b 7.00377900
_cell_length_c 7.10286370
_cell_angle_alpha 79.87955605
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSBr
_chemical_formula_sum 'Nd4 S4 Br4'
_cell_volume 348.00226933
_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
Nd Nd0 1 0.03387300 0.29104800 0.31865900 1
Nd Nd1 1 0.53387300 0.20895200 0.68134100 1
Nd Nd2 1 0.96612700 0.70895200 0.68134100 1
Nd Nd3 1 0.46612700 0.79104800 0.31865900 1
S S4 1 0.75846600 0.00830000 0.45066000 1
S S5 1 0.74153400 0.50830000 0.45066000 1
S S6 1 0.24153400 0.99170000 0.54934000 1
S S7 1 0.25846600 0.49170000 0.54934000 1
Br Br8 1 0.62041400 0.79387600 0.91878900 1
Br Br9 1 0.87958600 0.29387600 0.91878900 1
Br Br10 1 0.37958600 0.20612400 0.08121100 1
Br Br11 1 0.12041400 0.70612400 0.08121100 1
| null | Description: formula is NdSBr e_above_hull is 0.0 and spacegroup is 14. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaMgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42465700
_cell_length_b 5.57373300
_cell_length_c 7.76809700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMgF3
_chemical_formula_sum 'Na4 Mg4 F12'
_cell_volume 234.87299391
_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 0.01194900 0.95225200 0.75000000 1
Na Na1 1 0.51194900 0.54774800 0.25000000 1
Na Na2 1 0.48805100 0.45225200 0.75000000 1
Na Na3 1 0.98805100 0.04774800 0.25000000 1
Mg Mg4 1 0.00000000 0.50000000 0.50000000 1
Mg Mg5 1 0.50000000 0.00000000 0.50000000 1
Mg Mg6 1 0.50000000 0.00000000 0.00000000 1
Mg Mg7 1 0.00000000 0.50000000 0.00000000 1
F F8 1 0.70240400 0.29510000 0.45174600 1
F F9 1 0.20240400 0.20490000 0.54825400 1
F F10 1 0.79759600 0.79510000 0.04825400 1
F F11 1 0.29759600 0.70490000 0.95174600 1
F F12 1 0.29759600 0.70490000 0.54825400 1
F F13 1 0.79759600 0.79510000 0.45174600 1
F F14 1 0.20240400 0.20490000 0.95174600 1
F F15 1 0.70240400 0.29510000 0.04825400 1
F F16 1 0.09223300 0.46994300 0.25000000 1
F F17 1 0.59223300 0.03005700 0.75000000 1
F F18 1 0.40776700 0.96994300 0.25000000 1
F F19 1 0.90776700 0.53005700 0.75000000 1
| null | Description: formula is NaMgF3 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Na3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25088303
_cell_length_b 5.25088303
_cell_length_c 5.25088303
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Ge
_chemical_formula_sum 'Na3 Ge1'
_cell_volume 102.37219960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Na Na1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Na3Ge e_above_hull is 0.0785210646928877 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90478113
_cell_length_b 4.90478113
_cell_length_c 4.90478113
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlSn
_chemical_formula_sum 'Li2 Tl1 Sn1'
_cell_volume 83.43416041
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Li2TlSn e_above_hull is 0.0041166901041669 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_TiAl2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97374600
_cell_length_b 3.97374600
_cell_length_c 3.88774800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl2Zn
_chemical_formula_sum 'Ti1 Al2 Zn1'
_cell_volume 61.39009623
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.50000000 0.50000000 1
Al Al2 1 0.50000000 0.00000000 0.50000000 1
Zn Zn3 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is TiAl2Zn e_above_hull is 0.0 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tb2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20560900
_cell_length_b 7.20560900
_cell_length_c 4.23385900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2MgSi2
_chemical_formula_sum 'Tb4 Mg2 Si4'
_cell_volume 219.82535086
_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 0.67929400 0.17929400 0.50000000 1
Tb Tb1 1 0.32070600 0.82070600 0.50000000 1
Tb Tb2 1 0.17929400 0.32070600 0.50000000 1
Tb Tb3 1 0.82070600 0.67929400 0.50000000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Si Si6 1 0.11709800 0.61709800 0.00000000 1
Si Si7 1 0.88290200 0.38290200 0.00000000 1
Si Si8 1 0.61709800 0.88290200 0.00000000 1
Si Si9 1 0.38290200 0.11709800 0.00000000 1
| null | Description: formula is Tb2MgSi2 e_above_hull is 0.0 and spacegroup is 127. Generate the CIF file for this compound. |
# generated using pymatgen
data_AlTl(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64307002
_cell_length_b 5.64307002
_cell_length_c 7.64753400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000025
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlTl(MoO4)2
_chemical_formula_sum 'Al1 Tl1 Mo2 O8'
_cell_volume 210.90308161
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.00000000 0.00000000 0.50000000 1
Mo Mo2 1 0.66666700 0.33333300 0.21960400 1
Mo Mo3 1 0.33333300 0.66666700 0.78039600 1
O O4 1 0.84262300 0.15737700 0.14704500 1
O O5 1 0.84262300 0.68524600 0.14704500 1
O O6 1 0.31475400 0.15737700 0.14704500 1
O O7 1 0.68524600 0.84262300 0.85295500 1
O O8 1 0.33333300 0.66666700 0.55103200 1
O O9 1 0.66666700 0.33333300 0.44896800 1
O O10 1 0.15737700 0.84262300 0.85295500 1
O O11 1 0.15737700 0.31475400 0.85295500 1
| null | Description: formula is AlTl(MoO4)2 e_above_hull is 0.0 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb2Cr(BrCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30368473
_cell_length_b 9.30368473
_cell_length_c 9.30368473
_cell_angle_alpha 148.30097122
_cell_angle_beta 148.30097122
_cell_angle_gamma 45.44126738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Cr(BrCl)2
_chemical_formula_sum 'Rb2 Cr1 Br2 Cl2'
_cell_volume 221.62786103
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63554200 0.63554200 0.00000000 1
Rb Rb1 1 0.36445800 0.36445800 0.00000000 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.84686300 0.84686300 0.00000000 1
Br Br4 1 0.15313700 0.15313700 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 Rb2Cr(BrCl)2 e_above_hull is 0.010153196428571 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_La(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16969739
_cell_length_b 6.16969739
_cell_length_c 6.16969739
_cell_angle_alpha 139.00592022
_cell_angle_beta 139.00592022
_cell_angle_gamma 59.36582492
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(SiAg)2
_chemical_formula_sum 'La1 Si2 Ag2'
_cell_volume 100.06716005
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.60955900 0.60955900 0.00000000 1
Si Si2 1 0.39044100 0.39044100 0.00000000 1
Ag Ag3 1 0.25000000 0.75000000 0.50000000 1
Ag Ag4 1 0.75000000 0.25000000 0.50000000 1
| null | Description: formula is La(SiAg)2 e_above_hull is 0.0017646896666674 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Gd(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38318034
_cell_length_b 6.38318034
_cell_length_c 6.31488571
_cell_angle_alpha 62.52406210
_cell_angle_beta 62.52406210
_cell_angle_gamma 79.33556629
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(BO2)3
_chemical_formula_sum 'Gd2 B6 O12'
_cell_volume 202.40261212
_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
Gd Gd0 1 0.29125600 0.70874400 0.75000000 1
Gd Gd1 1 0.70874400 0.29125600 0.25000000 1
B B2 1 0.29357000 0.16334200 0.90913500 1
B B3 1 0.83665800 0.70643000 0.59086500 1
B B4 1 0.72408500 0.27591500 0.75000000 1
B B5 1 0.27591500 0.72408500 0.25000000 1
B B6 1 0.70643000 0.83665800 0.09086500 1
B B7 1 0.16334200 0.29357000 0.40913500 1
O O8 1 0.51242700 0.28101100 0.70632900 1
O O9 1 0.71693100 0.08141200 0.99542700 1
O O10 1 0.91858800 0.28306900 0.50457300 1
O O11 1 0.28306900 0.91858800 0.00457300 1
O O12 1 0.29761900 0.11515500 0.48894600 1
O O13 1 0.88484500 0.70238100 0.01105400 1
O O14 1 0.70238100 0.88484500 0.51105400 1
O O15 1 0.11515500 0.29761900 0.98894600 1
O O16 1 0.48757300 0.71898900 0.29367100 1
O O17 1 0.28101100 0.51242700 0.20632900 1
O O18 1 0.08141200 0.71693100 0.49542700 1
O O19 1 0.71898900 0.48757300 0.79367100 1
| null | Description: formula is Gd(BO2)3 e_above_hull is 0.0220152023125006 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_PrRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44859150
_cell_length_b 5.44859150
_cell_length_c 5.44859150
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrRh2
_chemical_formula_sum 'Pr2 Rh4'
_cell_volume 114.37674912
_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
Pr Pr0 1 0.75000000 0.75000000 0.75000000 1
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.12500000 0.12500000 0.62500000 1
Rh Rh3 1 0.12500000 0.62500000 0.12500000 1
Rh Rh4 1 0.12500000 0.12500000 0.12500000 1
Rh Rh5 1 0.62500000 0.12500000 0.12500000 1
| null | Description: formula is PrRh2 e_above_hull is 0.0 and spacegroup is 227. Generate the CIF file for this compound. |
# generated using pymatgen
data_Y2Ge2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81447198
_cell_length_b 5.81447198
_cell_length_c 5.01658841
_cell_angle_alpha 82.60368337
_cell_angle_beta 82.60368337
_cell_angle_gamma 105.26249873
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Ge2O7
_chemical_formula_sum 'Y2 Ge2 O7'
_cell_volume 159.89675990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30626700 0.69373300 0.00000000 1
Y Y1 1 0.69373300 0.30626700 0.00000000 1
Ge Ge2 1 0.77122700 0.77122700 0.40921000 1
Ge Ge3 1 0.22877300 0.22877300 0.59079000 1
O O4 1 0.91800100 0.60205500 0.21280900 1
O O5 1 0.60205500 0.91800100 0.21280900 1
O O6 1 0.60219600 0.60219600 0.72367100 1
O O7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.39780400 0.39780400 0.27632900 1
O O9 1 0.08199900 0.39794500 0.78719100 1
O O10 1 0.39794500 0.08199900 0.78719100 1
| null | Description: formula is Y2Ge2O7 e_above_hull is 0.0049650502272751 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_V2B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32356644
_cell_length_b 9.32356644
_cell_length_c 2.97819200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.24964833
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2B3
_chemical_formula_sum 'V4 B6'
_cell_volume 83.21926625
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.57064700 0.42935300 0.75000000 1
V V1 1 0.42935300 0.57064700 0.25000000 1
V V2 1 0.29497700 0.70502300 0.75000000 1
V V3 1 0.70502300 0.29497700 0.25000000 1
B B4 1 0.97636400 0.02363600 0.75000000 1
B B5 1 0.02363600 0.97636400 0.25000000 1
B B6 1 0.88211200 0.11788800 0.75000000 1
B B7 1 0.11788800 0.88211200 0.25000000 1
B B8 1 0.16898300 0.83101700 0.75000000 1
B B9 1 0.83101700 0.16898300 0.25000000 1
| null | Description: formula is V2B3 e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07905751
_cell_length_b 6.07905751
_cell_length_c 10.67913200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.25295467
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(GaS2)2
_chemical_formula_sum 'Sr2 Ga4 S8'
_cell_volume 340.89956542
_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 0.50000000 0.50000000 0.75000000 1
Sr Sr1 1 0.50000000 0.50000000 0.25000000 1
Ga Ga2 1 0.76267300 0.23930900 0.50000000 1
Ga Ga3 1 0.23732700 0.76069100 0.50000000 1
Ga Ga4 1 0.76069100 0.23732700 0.00000000 1
Ga Ga5 1 0.23930900 0.76267300 0.00000000 1
S S6 1 0.35184200 0.18138200 0.50000000 1
S S7 1 0.64815800 0.81861800 0.50000000 1
S S8 1 0.81861800 0.64815800 0.00000000 1
S S9 1 0.18138200 0.35184200 0.00000000 1
S S10 1 0.50000000 0.00000000 0.83656000 1
S S11 1 0.00000000 0.50000000 0.66344000 1
S S12 1 0.50000000 0.00000000 0.16344000 1
S S13 1 0.00000000 0.50000000 0.33656000 1
| null | Description: formula is Sr(GaS2)2 e_above_hull is 0.0134190048214284 and spacegroup is 66. Generate the CIF file for this compound. |
# generated using pymatgen
data_HfNbTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56632730
_cell_length_b 4.56632730
_cell_length_c 4.56632730
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNbTc2
_chemical_formula_sum 'Hf1 Nb1 Tc2'
_cell_volume 67.32651177
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Tc Tc2 1 0.75000000 0.75000000 0.75000000 1
Tc Tc3 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is HfNbTc2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_DyTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07224400
_cell_length_b 7.54767700
_cell_length_c 9.95086500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTeAs
_chemical_formula_sum 'Dy4 Te4 As4'
_cell_volume 305.84961128
_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
Dy Dy0 1 0.25000000 0.73077100 0.84124000 1
Dy Dy1 1 0.75000000 0.26922900 0.15876000 1
Dy Dy2 1 0.75000000 0.76922900 0.34124000 1
Dy Dy3 1 0.25000000 0.23077100 0.65876000 1
Te Te4 1 0.25000000 0.58579700 0.14807200 1
Te Te5 1 0.75000000 0.41420300 0.85192800 1
Te Te6 1 0.75000000 0.91420300 0.64807200 1
Te Te7 1 0.25000000 0.08579700 0.35192800 1
As As8 1 0.25000000 0.59747500 0.53967600 1
As As9 1 0.75000000 0.40252500 0.46032400 1
As As10 1 0.75000000 0.90252500 0.03967600 1
As As11 1 0.25000000 0.09747500 0.96032400 1
| null | Description: formula is DyTeAs e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb2In4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73780175
_cell_length_b 5.73780175
_cell_length_c 7.46154800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999707
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2In4O7
_chemical_formula_sum 'Rb2 In4 O7'
_cell_volume 212.74073641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Rb Rb1 1 0.66666700 0.33333300 0.00000000 1
In In2 1 0.00000000 0.00000000 0.72386600 1
In In3 1 0.66666700 0.33333300 0.50000000 1
In In4 1 0.00000000 0.00000000 0.27613400 1
In In5 1 0.33333300 0.66666700 0.50000000 1
O O6 1 0.35776300 0.00000000 0.66524100 1
O O7 1 0.64223700 0.64223700 0.66524100 1
O O8 1 0.35776300 0.35776300 0.33475900 1
O O9 1 0.00000000 0.64223700 0.33475900 1
O O10 1 0.00000000 0.35776300 0.66524100 1
O O11 1 0.00000000 0.00000000 0.00000000 1
O O12 1 0.64223700 0.00000000 0.33475900 1
| null | Description: formula is Rb2In4O7 e_above_hull is 0.0 and spacegroup is 162. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sc2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14663900
_cell_length_b 7.14663900
_cell_length_c 3.35358000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Ni2Sn
_chemical_formula_sum 'Sc4 Ni4 Sn2'
_cell_volume 171.28225067
_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 0.66917700 0.16917700 0.50000000 1
Sc Sc1 1 0.16917700 0.33082300 0.50000000 1
Sc Sc2 1 0.83082300 0.66917700 0.50000000 1
Sc Sc3 1 0.33082300 0.83082300 0.50000000 1
Ni Ni4 1 0.87650300 0.37650300 0.00000000 1
Ni Ni5 1 0.37650300 0.12349700 0.00000000 1
Ni Ni6 1 0.62349700 0.87650300 0.00000000 1
Ni Ni7 1 0.12349700 0.62349700 0.00000000 1
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1
Sn Sn9 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is Sc2Ni2Sn e_above_hull is 0.0 and spacegroup is 127. Generate the CIF file for this compound. |
# generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34266605
_cell_length_b 3.34266605
_cell_length_c 4.62597847
_cell_angle_alpha 72.14490973
_cell_angle_beta 72.14490973
_cell_angle_gamma 90.06067440
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_chemical_formula_sum O2
_cell_volume 46.57025914
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O O0 1 0.93726500 0.93726500 0.14791300 1
O O1 1 0.06273500 0.06273500 0.85208700 1
| null | Description: formula is O2 e_above_hull is 0.0017175900000001 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pu2W2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21271261
_cell_length_b 6.21271261
_cell_length_c 5.69786510
_cell_angle_alpha 67.49926142
_cell_angle_beta 67.49926142
_cell_angle_gamma 30.65489598
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu2W2C3
_chemical_formula_sum 'Pu2 W2 C3'
_cell_volume 102.92632641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.60564300 0.60564300 0.19091900 1
Pu Pu1 1 0.39435700 0.39435700 0.80908100 1
W W2 1 0.84370300 0.84370300 0.32678800 1
W W3 1 0.15629700 0.15629700 0.67321200 1
C C4 1 0.74925800 0.74925800 0.74403900 1
C C5 1 0.25074200 0.25074200 0.25596100 1
C C6 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Pu2W2C3 e_above_hull is 0.0212078285714287 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_SmNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74908716
_cell_length_b 6.74908716
_cell_length_c 5.21643713
_cell_angle_alpha 68.81588520
_cell_angle_beta 68.81588520
_cell_angle_gamma 114.54383988
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNbO4
_chemical_formula_sum 'Sm2 Nb2 O8'
_cell_volume 160.76766808
_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 0.62796900 0.37203100 0.75000000 1
Sm Sm1 1 0.37203100 0.62796900 0.25000000 1
Nb Nb2 1 0.10867400 0.89132600 0.75000000 1
Nb Nb3 1 0.89132600 0.10867400 0.25000000 1
O O4 1 0.78601800 0.71947800 0.19285500 1
O O5 1 0.28052200 0.21398200 0.30714500 1
O O6 1 0.21398200 0.28052200 0.80714500 1
O O7 1 0.71947800 0.78601800 0.69285500 1
O O8 1 0.36469600 0.94759800 0.84125000 1
O O9 1 0.05240200 0.63530400 0.65875000 1
O O10 1 0.63530400 0.05240200 0.15875000 1
O O11 1 0.94759800 0.36469600 0.34125000 1
| null | Description: formula is SmNbO4 e_above_hull is 0.0 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mg2Ti3CrS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24693644
_cell_length_b 7.38734242
_cell_length_c 7.24548148
_cell_angle_alpha 60.53793553
_cell_angle_beta 59.96970400
_cell_angle_gamma 60.55355901
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ti3CrS8
_chemical_formula_sum 'Mg2 Ti3 Cr1 S8'
_cell_volume 276.45690049
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87432300 0.87679300 0.87469500 1
Mg Mg1 1 0.12577800 0.12300600 0.12542400 1
Ti Ti2 1 0.50006000 0.50008400 0.49991500 1
Ti Ti3 1 0.49997100 0.49992100 0.99995500 1
Ti Ti4 1 0.99996600 0.49996800 0.49990500 1
Cr Cr5 1 0.49972400 0.00028200 0.49970000 1
S S6 1 0.73667800 0.74257200 0.73672800 1
S S7 1 0.26302500 0.25733400 0.71641100 1
S S8 1 0.25893500 0.72337100 0.25877400 1
S S9 1 0.71596500 0.25738000 0.26319800 1
S S10 1 0.74109900 0.27650300 0.74117900 1
S S11 1 0.28424600 0.74267200 0.73666400 1
S S12 1 0.26352200 0.25725700 0.26346500 1
S S13 1 0.73671200 0.74285100 0.28398700 1
| null | Description: formula is Mg2Ti3CrS8 e_above_hull is 0.0724052485714281 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pr3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17923100
_cell_length_b 5.17923100
_cell_length_c 5.17923100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Er
_chemical_formula_sum 'Pr3 Er1'
_cell_volume 138.92993884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Pr Pr1 1 0.50000000 0.00000000 0.50000000 1
Pr Pr2 1 0.50000000 0.50000000 0.00000000 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Pr3Er e_above_hull is 0.0080806037499998 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_CuI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26770904
_cell_length_b 4.26770904
_cell_length_c 4.26770904
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuI
_chemical_formula_sum 'Cu1 I1'
_cell_volume 54.96287094
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
I I1 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is CuI e_above_hull is 0.0067378824999999 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_VReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79407677
_cell_length_b 5.55716173
_cell_length_c 5.55711820
_cell_angle_alpha 61.95514755
_cell_angle_beta 91.26544827
_cell_angle_gamma 91.26849230
_symmetry_Int_Tables_number 1
_chemical_formula_structural VReO4
_chemical_formula_sum 'V2 Re2 O8'
_cell_volume 130.62225329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.48880600 0.51422100 0.01414600 1
V V1 1 0.51138500 0.98584300 0.48582500 1
Re Re2 1 0.99998300 0.03095000 0.96906300 1
Re Re3 1 0.99996900 0.46900300 0.53100000 1
O O4 1 0.21890000 0.13346300 0.63356700 1
O O5 1 0.18785100 0.65705200 0.15695500 1
O O6 1 0.81205500 0.84294500 0.34289400 1
O O7 1 0.78107700 0.36645100 0.86658000 1
O O8 1 0.29034100 0.15206900 0.13267800 1
O O9 1 0.29037400 0.63277800 0.65208900 1
O O10 1 0.70962300 0.34793500 0.36721400 1
O O11 1 0.70963800 0.86729200 0.84798900 1
| null | Description: formula is VReO4 e_above_hull is 0.011564548576386 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 25.25338402
_cell_length_b 25.25338402
_cell_length_c 25.25338355
_cell_angle_alpha 8.75481661
_cell_angle_beta 8.75481661
_cell_angle_gamma 8.75481716
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnS
_chemical_formula_sum 'Zn8 S8'
_cell_volume 323.74255997
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.70832400 0.70832400 0.70832400 1
Zn Zn1 1 0.41664200 0.41664200 0.41664200 1
Zn Zn2 1 0.99999000 0.99999000 0.99999000 1
Zn Zn3 1 0.12499200 0.12499200 0.12499200 1
Zn Zn4 1 0.24998800 0.24998800 0.24998800 1
Zn Zn5 1 0.49998900 0.49998900 0.49998900 1
Zn Zn6 1 0.87498700 0.87498700 0.87498700 1
Zn Zn7 1 0.62497400 0.62497400 0.62497400 1
S S8 1 0.84376300 0.84376300 0.84376300 1
S S9 1 0.38543100 0.38543100 0.38543100 1
S S10 1 0.09374400 0.09374400 0.09374400 1
S S11 1 0.21876500 0.21876500 0.21876500 1
S S12 1 0.46878400 0.46878400 0.46878400 1
S S13 1 0.67711700 0.67711700 0.67711700 1
S S14 1 0.59376300 0.59376300 0.59376300 1
S S15 1 0.96874100 0.96874100 0.96874100 1
| null | Description: formula is ZnS e_above_hull is 0.011590293482143 and spacegroup is 160. Generate the CIF file for this compound. |
# generated using pymatgen
data_Dy4Cu5P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32738540
_cell_length_b 10.32738540
_cell_length_c 10.32738540
_cell_angle_alpha 150.39779407
_cell_angle_beta 150.39779407
_cell_angle_gamma 42.35779661
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4Cu5P7
_chemical_formula_sum 'Dy4 Cu5 P7'
_cell_volume 268.11468043
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62464700 0.14385200 0.00000000 1
Dy Dy1 1 0.14385200 0.62464700 0.00000000 1
Dy Dy2 1 0.37535300 0.37535300 0.51920500 1
Dy Dy3 1 0.85614800 0.85614800 0.48079500 1
Cu Cu4 1 0.74936100 0.74936100 0.00000000 1
Cu Cu5 1 0.25063900 0.25063900 0.00000000 1
Cu Cu6 1 0.25000000 0.75000000 0.50000000 1
Cu Cu7 1 0.75000000 0.25000000 0.50000000 1
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1
P P9 1 0.41718500 0.92608200 0.00000000 1
P P10 1 0.92608200 0.41718500 0.00000000 1
P P11 1 0.58281500 0.58281500 0.50889700 1
P P12 1 0.07391800 0.07391800 0.49110300 1
P P13 1 0.50000000 0.50000000 0.00000000 1
P P14 1 0.50000000 0.00000000 0.50000000 1
P P15 1 0.00000000 0.50000000 0.50000000 1
| null | Description: formula is Dy4Cu5P7 e_above_hull is 0.0266015192968751 and spacegroup is 121. Generate the CIF file for this compound. |
# generated using pymatgen
data_YPRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85338890
_cell_length_b 5.85338890
_cell_length_c 7.07003900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.14645609
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPRu2C
_chemical_formula_sum 'Y2 P2 Ru4 C2'
_cell_volume 148.64623356
_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 0.54437700 0.45562300 0.25000000 1
Y Y1 1 0.45562300 0.54437700 0.75000000 1
P P2 1 0.26804200 0.73195800 0.25000000 1
P P3 1 0.73195800 0.26804200 0.75000000 1
Ru Ru4 1 0.83471800 0.16528200 0.05310200 1
Ru Ru5 1 0.16528200 0.83471800 0.94689800 1
Ru Ru6 1 0.16528200 0.83471800 0.55310200 1
Ru Ru7 1 0.83471800 0.16528200 0.44689800 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
| null | Description: formula is YPRu2C e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_CaBHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58168032
_cell_length_b 5.45811900
_cell_length_c 6.87614349
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.31318898
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBHO3
_chemical_formula_sum 'Ca2 B2 H2 O6'
_cell_volume 134.31382417
_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 0.74830100 0.73929700 0.64206500 1
Ca Ca1 1 0.25169900 0.23929700 0.35793500 1
B B2 1 0.22589900 0.24396300 0.77224700 1
B B3 1 0.77410100 0.74396300 0.22775300 1
H H4 1 0.04223800 0.42081200 0.99766600 1
H H5 1 0.95776200 0.92081200 0.00233400 1
O O6 1 0.12897200 0.25348100 0.97166900 1
O O7 1 0.87102800 0.75348100 0.02833100 1
O O8 1 0.26149800 0.02071100 0.68641100 1
O O9 1 0.73850200 0.52071100 0.31358900 1
O O10 1 0.74528300 0.95873700 0.33000300 1
O O11 1 0.25471700 0.45873700 0.66999700 1
| null | Description: formula is CaBHO3 e_above_hull is 0.0123599724999978 and spacegroup is 4. Generate the CIF file for this compound. |
# generated using pymatgen
data_TmRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16232600
_cell_length_b 4.16232600
_cell_length_c 4.16232600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmRh3C
_chemical_formula_sum 'Tm1 Rh3 C1'
_cell_volume 72.11212201
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.00000000 0.50000000 0.50000000 1
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is TmRh3C e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_CuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22377869
_cell_length_b 4.22377869
_cell_length_c 7.06066572
_cell_angle_alpha 64.08512044
_cell_angle_beta 64.08512044
_cell_angle_gamma 48.84222662
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBr2
_chemical_formula_sum 'Cu1 Br2'
_cell_volume 83.20007675
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1
Br Br1 1 0.50937400 0.50937400 0.75800100 1
Br Br2 1 0.49062600 0.49062600 0.24199900 1
| null | Description: formula is CuBr2 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_NbTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81692898
_cell_length_b 2.81692898
_cell_length_c 4.41925500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.83728334
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbTc
_chemical_formula_sum 'Nb1 Tc1'
_cell_volume 32.77359122
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Tc Tc1 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is NbTc e_above_hull is 0.0 and spacegroup is 65. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba3CoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10691053
_cell_length_b 8.11015324
_cell_length_c 5.63252700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.02822004
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3CoN3
_chemical_formula_sum 'Ba6 Co2 N6'
_cell_volume 320.62308321
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.91828500 0.63600300 0.25000000 1
Ba Ba1 1 0.71794600 0.08183100 0.25000000 1
Ba Ba2 1 0.36389900 0.28245300 0.25000000 1
Ba Ba3 1 0.08171500 0.36399700 0.75000000 1
Ba Ba4 1 0.28205400 0.91816900 0.75000000 1
Ba Ba5 1 0.63610100 0.71754700 0.75000000 1
Co Co6 1 0.66665600 0.33308900 0.75000000 1
Co Co7 1 0.33334400 0.66691100 0.25000000 1
N N8 1 0.87182700 0.55888400 0.75000000 1
N N9 1 0.68682700 0.12812500 0.75000000 1
N N10 1 0.44144800 0.31344400 0.75000000 1
N N11 1 0.12817300 0.44111600 0.25000000 1
N N12 1 0.31317300 0.87187500 0.25000000 1
N N13 1 0.55855200 0.68655600 0.25000000 1
| null | Description: formula is Ba3CoN3 e_above_hull is 0.0354794892380949 and spacegroup is 176. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tb5Ga3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92827383
_cell_length_b 8.92827383
_cell_length_c 8.92827383
_cell_angle_alpha 128.90580247
_cell_angle_beta 128.90580247
_cell_angle_gamma 75.16218882
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Ga3
_chemical_formula_sum 'Tb10 Ga6'
_cell_volume 419.58587153
_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 0.50000000 0.50000000 0.00000000 1
Tb Tb1 1 0.00000000 0.00000000 0.00000000 1
Tb Tb2 1 0.52268700 0.02268700 0.84030700 1
Tb Tb3 1 0.18238000 0.68238000 0.15969300 1
Tb Tb4 1 0.02268700 0.18238000 0.50000000 1
Tb Tb5 1 0.68238000 0.52268700 0.50000000 1
Tb Tb6 1 0.47731300 0.97731300 0.15969300 1
Tb Tb7 1 0.81762000 0.31762000 0.84030700 1
Tb Tb8 1 0.97731300 0.81762000 0.50000000 1
Tb Tb9 1 0.31762000 0.47731300 0.50000000 1
Ga Ga10 1 0.25000000 0.25000000 0.00000000 1
Ga Ga11 1 0.75000000 0.75000000 0.00000000 1
Ga Ga12 1 0.87813000 0.37813000 0.25625900 1
Ga Ga13 1 0.12187000 0.62187000 0.74374100 1
Ga Ga14 1 0.37813000 0.12187000 0.50000000 1
Ga Ga15 1 0.62187000 0.87813000 0.50000000 1
| null | Description: formula is Tb5Ga3 e_above_hull is 0.0211970805468748 and spacegroup is 140. Generate the CIF file for this compound. |
# generated using pymatgen
data_Na5ReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69904129
_cell_length_b 5.69904129
_cell_length_c 5.67180615
_cell_angle_alpha 79.64694781
_cell_angle_beta 79.64694781
_cell_angle_gamma 119.41000821
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5ReO6
_chemical_formula_sum 'Na5 Re1 O6'
_cell_volume 149.94595691
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82908600 0.17091400 0.50000000 1
Na Na1 1 0.33353700 0.66646300 0.00000000 1
Na Na2 1 0.66646300 0.33353700 0.00000000 1
Na Na3 1 0.50000000 0.50000000 0.50000000 1
Na Na4 1 0.17091400 0.82908600 0.50000000 1
Re Re5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.20306300 0.20306300 0.20226300 1
O O7 1 0.93019100 0.65371800 0.21396500 1
O O8 1 0.34628200 0.06980900 0.78603500 1
O O9 1 0.06980900 0.34628200 0.78603500 1
O O10 1 0.65371800 0.93019100 0.21396500 1
O O11 1 0.79693700 0.79693700 0.79773700 1
| null | Description: formula is Na5ReO6 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiGdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20256360
_cell_length_b 5.20256360
_cell_length_c 5.20256360
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGdTl2
_chemical_formula_sum 'Li1 Gd1 Tl2'
_cell_volume 99.57199209
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is LiGdTl2 e_above_hull is 0.0081044400000003 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09395200
_cell_length_b 5.51963563
_cell_length_c 5.09395810
_cell_angle_alpha 62.51947832
_cell_angle_beta 120.00009278
_cell_angle_gamma 90.00018649
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrO3
_chemical_formula_sum 'V2 Cr2 O6'
_cell_volume 104.96264149
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.64953900 0.05137200 0.29907500 1
V V1 1 0.14954000 0.55136800 0.29908200 1
Cr Cr2 1 0.84822700 0.45533700 0.69644900 1
Cr Cr3 1 0.34822000 0.95534400 0.69644500 1
O O4 1 0.05749700 0.74775800 0.50619700 1
O O5 1 0.74602500 0.74776200 0.80352500 1
O O6 1 0.44870600 0.74776700 0.19475200 1
O O7 1 0.24604300 0.24776900 0.19474900 1
O O8 1 0.55750300 0.24776300 0.80352500 1
O O9 1 0.94869800 0.24775800 0.50620000 1
| null | Description: formula is VCrO3 e_above_hull is 0.007511480125002 and spacegroup is 161. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr3Nd(FeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91649566
_cell_length_b 6.91649566
_cell_length_c 5.49320200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.33522757
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Nd(FeO4)2
_chemical_formula_sum 'Sr3 Nd1 Fe2 O8'
_cell_volume 191.13569466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64550100 0.35449900 0.00000000 1
Sr Sr1 1 0.35569700 0.64430300 0.00000000 1
Sr Sr2 1 0.85458900 0.14541100 0.50000000 1
Nd Nd3 1 0.14067600 0.85932400 0.50000000 1
Fe Fe4 1 0.50130700 0.49869300 0.50000000 1
Fe Fe5 1 0.99724800 0.00275200 0.00000000 1
O O6 1 0.84155100 0.15844900 0.00000000 1
O O7 1 0.32348000 0.67652000 0.50000000 1
O O8 1 0.66453300 0.33546700 0.50000000 1
O O9 1 0.16088600 0.83911400 0.00000000 1
O O10 1 0.25269500 0.24542900 0.25786200 1
O O11 1 0.75457100 0.74730500 0.74213800 1
O O12 1 0.75457100 0.74730500 0.25786200 1
O O13 1 0.25269500 0.24542900 0.74213800 1
| null | Description: formula is Sr3Nd(FeO4)2 e_above_hull is 0.0039982676190737 and spacegroup is 38. Generate the CIF file for this compound. |
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05919617
_cell_length_b 7.05919617
_cell_length_c 7.05919617
_cell_angle_alpha 137.76727125
_cell_angle_beta 107.90760162
_cell_angle_gamma 87.25427287
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 215.91939473
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.74461800 0.59991300 0.14352900 1
Si Si1 1 0.25538200 0.39891100 0.85529400 1
Si Si2 1 0.04361600 0.89891100 0.14352900 1
Si Si3 1 0.95638400 0.09991300 0.85529400 1
O O4 1 0.87088100 0.37573400 0.09406800 1
O O5 1 0.00000000 0.93104400 0.93104400 1
O O6 1 0.78166600 0.87573400 0.50485300 1
O O7 1 0.12911900 0.22318700 0.50485300 1
O O8 1 0.17278500 0.21579200 0.88857700 1
O O9 1 0.82721500 0.71579200 0.04300600 1
O O10 1 0.50000000 0.43104400 0.93104400 1
O O11 1 0.21833400 0.72318700 0.09406800 1
| null | Description: formula is SiO2 e_above_hull is 0.0107501883333327 and spacegroup is 46. Generate the CIF file for this compound. |
# generated using pymatgen
data_UB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08247641
_cell_length_b 3.08247641
_cell_length_c 4.01858000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000887
_symmetry_Int_Tables_number 1
_chemical_formula_structural UB2
_chemical_formula_sum 'U1 B2'
_cell_volume 33.06760457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.33333300 0.66666700 0.50000000 1
B B2 1 0.66666700 0.33333300 0.50000000 1
| null | Description: formula is UB2 e_above_hull is 0.0 and spacegroup is 191. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ta5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.17639928
_cell_length_b 13.17639928
_cell_length_c 5.79293189
_cell_angle_alpha 78.54724599
_cell_angle_beta 78.54724599
_cell_angle_gamma 14.25637651
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta5S8
_chemical_formula_sum 'Ta5 S8'
_cell_volume 242.66872956
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.37400000 0.37400000 0.63258500 1
Ta Ta1 1 0.87284100 0.87284100 0.12381000 1
Ta Ta2 1 0.62600000 0.62600000 0.36741500 1
Ta Ta3 1 0.12715900 0.12715900 0.87619000 1
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.93712000 0.93712000 0.73737700 1
S S6 1 0.43739900 0.43739900 0.24128300 1
S S7 1 0.56260100 0.56260100 0.75871700 1
S S8 1 0.06288000 0.06288000 0.26262300 1
S S9 1 0.68688100 0.68688100 0.64820200 1
S S10 1 0.18781700 0.18781700 0.14925800 1
S S11 1 0.81218300 0.81218300 0.85074200 1
S S12 1 0.31311900 0.31311900 0.35179800 1
| null | Description: formula is Ta5S8 e_above_hull is 0.0 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Er4SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87940200
_cell_length_b 4.01670600
_cell_length_c 10.30004500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4SiNi3
_chemical_formula_sum 'Er4 Si1 Ni3'
_cell_volume 160.49959929
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.36176400 1
Er Er1 1 0.00000000 0.50000000 0.85642400 1
Er Er2 1 0.00000000 0.00000000 0.14216100 1
Er Er3 1 0.50000000 0.00000000 0.64087100 1
Si Si4 1 0.50000000 0.50000000 0.06737700 1
Ni Ni5 1 0.00000000 0.50000000 0.57039300 1
Ni Ni6 1 0.00000000 0.00000000 0.42998500 1
Ni Ni7 1 0.50000000 0.00000000 0.93102500 1
| null | Description: formula is Er4SiNi3 e_above_hull is 0.0063556374374984 and spacegroup is 25. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ce2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03947200
_cell_length_b 7.45547400
_cell_length_c 15.45685900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2S3
_chemical_formula_sum 'Ce8 S12'
_cell_volume 465.50152423
_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
Ce Ce0 1 0.25000000 0.25934700 0.04281300 1
Ce Ce1 1 0.75000000 0.74065300 0.95718700 1
Ce Ce2 1 0.25000000 0.75934700 0.45718700 1
Ce Ce3 1 0.75000000 0.24065300 0.54281300 1
Ce Ce4 1 0.25000000 0.13721800 0.79330000 1
Ce Ce5 1 0.75000000 0.86278200 0.20670000 1
Ce Ce6 1 0.25000000 0.63721800 0.70670000 1
Ce Ce7 1 0.75000000 0.36278200 0.29330000 1
S S8 1 0.25000000 0.14742300 0.22018600 1
S S9 1 0.75000000 0.85257700 0.77981400 1
S S10 1 0.25000000 0.64742300 0.27981400 1
S S11 1 0.75000000 0.35257700 0.72018600 1
S S12 1 0.25000000 0.37043200 0.43153500 1
S S13 1 0.75000000 0.62956800 0.56846500 1
S S14 1 0.25000000 0.87043200 0.06846500 1
S S15 1 0.75000000 0.12956800 0.93153500 1
S S16 1 0.75000000 0.48889700 0.10750600 1
S S17 1 0.25000000 0.51110300 0.89249400 1
S S18 1 0.75000000 0.98889700 0.39249400 1
S S19 1 0.25000000 0.01110300 0.60750600 1
| null | Description: formula is Ce2S3 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_KRbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05139400
_cell_length_b 8.35496900
_cell_length_c 9.55670700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRbS
_chemical_formula_sum 'K4 Rb4 S4'
_cell_volume 403.33355848
_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 0.75000000 0.64691300 0.42462100 1
K K1 1 0.25000000 0.35308700 0.57537900 1
K K2 1 0.75000000 0.14691300 0.07537900 1
K K3 1 0.25000000 0.85308700 0.92462100 1
Rb Rb4 1 0.25000000 0.97837400 0.32376100 1
Rb Rb5 1 0.75000000 0.02162600 0.67623900 1
Rb Rb6 1 0.25000000 0.47837400 0.17623900 1
Rb Rb7 1 0.75000000 0.52162600 0.82376100 1
S S8 1 0.25000000 0.73657800 0.60833100 1
S S9 1 0.75000000 0.26342200 0.39166900 1
S S10 1 0.25000000 0.23657800 0.89166900 1
S S11 1 0.75000000 0.76342200 0.10833100 1
| null | Description: formula is KRbS e_above_hull is 0.0080819991666665 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_PuCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83692800
_cell_length_b 6.83692800
_cell_length_c 4.06057200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuCl2
_chemical_formula_sum 'Pu2 Cl4'
_cell_volume 189.80569031
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1
Pu Pu1 1 0.50000000 0.50000000 0.50000000 1
Cl Cl2 1 0.29512300 0.29512300 0.00000000 1
Cl Cl3 1 0.70487700 0.70487700 0.00000000 1
Cl Cl4 1 0.20487700 0.79512300 0.50000000 1
Cl Cl5 1 0.79512300 0.20487700 0.50000000 1
| null | Description: formula is PuCl2 e_above_hull is 0.0 and spacegroup is 136. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pr2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53400576
_cell_length_b 5.53400576
_cell_length_c 5.53400576
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2TlHg
_chemical_formula_sum 'Pr2 Tl1 Hg1'
_cell_volume 119.84055804
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.25000000 0.25000000 1
Pr Pr1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Pr2TlHg e_above_hull is 0.0073182749999998 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_CrHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05834786
_cell_length_b 3.05817740
_cell_length_c 18.08125484
_cell_angle_alpha 94.99288600
_cell_angle_beta 85.00067411
_cell_angle_gamma 120.00298051
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrHO2
_chemical_formula_sum 'Cr4 H4 O8'
_cell_volume 145.70978185
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.49940800 0.50059900 0.50160100 1
Cr Cr1 1 0.74896000 0.25044100 0.75185500 1
Cr Cr2 1 0.99933600 0.00081100 0.00160700 1
Cr Cr3 1 0.25001600 0.75037800 0.25146900 1
H H4 1 0.87236600 0.12791100 0.38408300 1
H H5 1 0.12169300 0.87803400 0.63434100 1
H H6 1 0.37168800 0.62807300 0.88428500 1
H H7 1 0.62234100 0.37799100 0.13405700 1
O O8 1 0.89822000 0.10262400 0.30529500 1
O O9 1 0.14777800 0.85207800 0.55539300 1
O O10 1 0.39711500 0.60202800 0.80564800 1
O O11 1 0.64744600 0.35269800 0.05539800 1
O O12 1 0.85277500 0.14705300 0.44370200 1
O O13 1 0.10199900 0.89765900 0.69392300 1
O O14 1 0.35222100 0.64783900 0.94389600 1
O O15 1 0.60323800 0.39718200 0.19365200 1
| null | Description: formula is CrHO2 e_above_hull is 0.0 and spacegroup is 160. Generate the CIF file for this compound. |
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40736100
_cell_length_b 5.40736100
_cell_length_c 7.81784500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W4 O12'
_cell_volume 228.59029310
_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
W W0 1 0.00000000 0.50000000 0.23028100 1
W W1 1 0.00000000 0.50000000 0.73028100 1
W W2 1 0.50000000 0.00000000 0.26971900 1
W W3 1 0.50000000 0.00000000 0.76971900 1
O O4 1 0.27945600 0.27945600 0.75000000 1
O O5 1 0.77945600 0.77945600 0.25000000 1
O O6 1 0.27945600 0.72054400 0.25000000 1
O O7 1 0.22054400 0.22054400 0.25000000 1
O O8 1 0.77945600 0.22054400 0.75000000 1
O O9 1 0.72054400 0.72054400 0.75000000 1
O O10 1 0.22054400 0.77945600 0.75000000 1
O O11 1 0.72054400 0.27945600 0.25000000 1
O O12 1 0.00000000 0.50000000 0.99544200 1
O O13 1 0.50000000 0.00000000 0.50455800 1
O O14 1 0.00000000 0.50000000 0.49544200 1
O O15 1 0.50000000 0.00000000 0.00455800 1
| null | Description: formula is WO3 e_above_hull is 8.796687500023381e-05 and spacegroup is 130. Generate the CIF file for this compound. |
# generated using pymatgen
data_KCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.37214100
_cell_length_b 4.75782200
_cell_length_c 9.83098369
_cell_angle_alpha 89.24271194
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuCl3
_chemical_formula_sum 'K4 Cu4 Cl12'
_cell_volume 672.18481881
_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 0.15042100 0.75721400 0.53671000 1
K K1 1 0.65042100 0.24278600 0.96329000 1
K K2 1 0.84957900 0.24278600 0.46329000 1
K K3 1 0.34957900 0.75721400 0.03671000 1
Cu Cu4 1 0.54024000 0.35849300 0.35137900 1
Cu Cu5 1 0.95976000 0.35849300 0.85137900 1
Cu Cu6 1 0.04024000 0.64150700 0.14862100 1
Cu Cu7 1 0.45976000 0.64150700 0.64862100 1
Cl Cl8 1 0.90293100 0.47243600 0.06124000 1
Cl Cl9 1 0.40293100 0.52756400 0.43876000 1
Cl Cl10 1 0.68025900 0.22059000 0.27756500 1
Cl Cl11 1 0.46959300 0.25865500 0.15169700 1
Cl Cl12 1 0.53040700 0.74134500 0.84830300 1
Cl Cl13 1 0.81974100 0.22059000 0.77756500 1
Cl Cl14 1 0.09706900 0.52756400 0.93876000 1
Cl Cl15 1 0.03040700 0.25865500 0.65169700 1
Cl Cl16 1 0.18025900 0.77941000 0.22243500 1
Cl Cl17 1 0.59706900 0.47243600 0.56124000 1
Cl Cl18 1 0.31974100 0.77941000 0.72243500 1
Cl Cl19 1 0.96959300 0.74134500 0.34830300 1
| null | Description: formula is KCuCl3 e_above_hull is 0.0219443690000002 and spacegroup is 14. Generate the CIF file for this compound. |
Subsets and Splits