output
stringlengths 692
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float64 | input
stringlengths 102
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# generated using pymatgen
data_GdIn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53306009
_cell_length_b 5.53306009
_cell_length_c 8.03055600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.26394849
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdIn2Rh
_chemical_formula_sum 'Gd2 In4 Rh2'
_cell_volume 179.03153453
_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 0.06730200 0.93269800 0.25000000 1
Gd Gd1 1 0.93269800 0.06730200 0.75000000 1
In In2 1 0.64476900 0.35523100 0.55064700 1
In In3 1 0.35523100 0.64476900 0.44935300 1
In In4 1 0.64476900 0.35523100 0.94935300 1
In In5 1 0.35523100 0.64476900 0.05064700 1
Rh Rh6 1 0.21637000 0.78363000 0.75000000 1
Rh Rh7 1 0.78363000 0.21637000 0.25000000 1
| null | Description: formula is GdIn2Rh e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96198890
_cell_length_b 4.96198890
_cell_length_c 4.96198890
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbInAu2
_chemical_formula_sum 'Tb1 In1 Au2'
_cell_volume 86.38779075
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 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 TbInAu2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_TlGeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32810371
_cell_length_b 5.32810371
_cell_length_c 5.32192970
_cell_angle_alpha 89.22621218
_cell_angle_beta 89.22621218
_cell_angle_gamma 89.16190864
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlGeCl3
_chemical_formula_sum 'Tl1 Ge1 Cl3'
_cell_volume 151.03928858
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.98908900 0.98908900 0.00901700 1
Ge Ge1 1 0.48050100 0.48050100 0.46745900 1
Cl Cl2 1 0.49695200 0.02001900 0.47689000 1
Cl Cl3 1 0.50313400 0.50313400 0.00561300 1
Cl Cl4 1 0.02001900 0.49695200 0.47689000 1
| null | Description: formula is TlGeCl3 e_above_hull is 0.0327651059999993 and spacegroup is 8. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li5Mn3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88015006
_cell_length_b 5.88015006
_cell_length_c 5.16563589
_cell_angle_alpha 71.56786123
_cell_angle_beta 71.56786123
_cell_angle_gamma 58.54965346
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn3O8
_chemical_formula_sum 'Li5 Mn3 O8'
_cell_volume 142.00697832
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.00000000 1
Li Li1 1 0.00000000 0.50000000 0.00000000 1
Li Li2 1 0.74722800 0.74722800 0.50740400 1
Li Li3 1 0.25277200 0.25277200 0.49259600 1
Li Li4 1 0.50000000 0.50000000 0.00000000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
Mn Mn6 1 0.25294200 0.74705800 0.50000000 1
Mn Mn7 1 0.74705800 0.25294200 0.50000000 1
O O8 1 0.34741000 0.86677600 0.74230900 1
O O9 1 0.86677600 0.34741000 0.74230900 1
O O10 1 0.61543800 0.61543800 0.28134300 1
O O11 1 0.11914000 0.11914000 0.27711200 1
O O12 1 0.65259000 0.13322400 0.25769100 1
O O13 1 0.13322400 0.65259000 0.25769100 1
O O14 1 0.88086000 0.88086000 0.72288800 1
O O15 1 0.38456200 0.38456200 0.71865700 1
| null | Description: formula is Li5Mn3O8 e_above_hull is 0.0363525421875001 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ti2CrIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34079559
_cell_length_b 4.34079559
_cell_length_c 4.34079559
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CrIr
_chemical_formula_sum 'Ti2 Cr1 Ir1'
_cell_volume 57.83530216
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.25000000 0.25000000 1
Ti Ti1 1 0.75000000 0.75000000 0.75000000 1
Cr Cr2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Ti2CrIr e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaYO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91593300
_cell_length_b 6.12355700
_cell_length_c 8.61089700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYO3
_chemical_formula_sum 'La4 Y4 O12'
_cell_volume 311.94311598
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.98414800 0.45233000 0.25000000 1
La La1 1 0.48414800 0.04767000 0.75000000 1
La La2 1 0.51585200 0.95233000 0.25000000 1
La La3 1 0.01585200 0.54767000 0.75000000 1
Y Y4 1 0.00000000 0.00000000 0.00000000 1
Y Y5 1 0.50000000 0.50000000 0.00000000 1
Y Y6 1 0.50000000 0.50000000 0.50000000 1
Y Y7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.69107600 0.19297500 0.07092400 1
O O9 1 0.19107600 0.30702500 0.92907600 1
O O10 1 0.80892400 0.69297500 0.42907600 1
O O11 1 0.30892400 0.80702500 0.57092400 1
O O12 1 0.30892400 0.80702500 0.92907600 1
O O13 1 0.80892400 0.69297500 0.07092400 1
O O14 1 0.19107600 0.30702500 0.57092400 1
O O15 1 0.69107600 0.19297500 0.42907600 1
O O16 1 0.13274600 0.06272800 0.25000000 1
O O17 1 0.63274600 0.43727200 0.75000000 1
O O18 1 0.36725400 0.56272800 0.25000000 1
O O19 1 0.86725400 0.93727200 0.75000000 1
| null | Description: formula is LaYO3 e_above_hull is 0.039025028000001 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs(WO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44280516
_cell_length_b 7.44280516
_cell_length_c 7.44280516
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(WO3)2
_chemical_formula_sum 'Cs2 W4 O12'
_cell_volume 291.53785384
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
W W2 1 0.12500000 0.62500000 0.62500000 1
W W3 1 0.62500000 0.62500000 0.62500000 1
W W4 1 0.62500000 0.12500000 0.62500000 1
W W5 1 0.62500000 0.62500000 0.12500000 1
O O6 1 0.56458400 0.93541600 0.56458400 1
O O7 1 0.31458400 0.68541600 0.31458400 1
O O8 1 0.56458400 0.56458400 0.93541600 1
O O9 1 0.93541600 0.56458400 0.56458400 1
O O10 1 0.56458400 0.93541600 0.93541600 1
O O11 1 0.93541600 0.93541600 0.56458400 1
O O12 1 0.93541600 0.56458400 0.93541600 1
O O13 1 0.68541600 0.31458400 0.31458400 1
O O14 1 0.31458400 0.68541600 0.68541600 1
O O15 1 0.68541600 0.31458400 0.68541600 1
O O16 1 0.31458400 0.31458400 0.68541600 1
O O17 1 0.68541600 0.68541600 0.31458400 1
| null | Description: formula is Cs(WO3)2 e_above_hull is 0.0049950444444402 and spacegroup is 227. Generate the CIF file for this compound. |
# generated using pymatgen
data_Al4Ni12C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67037900
_cell_length_b 3.67037900
_cell_length_c 14.04846100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4Ni12C
_chemical_formula_sum 'Al4 Ni12 C1'
_cell_volume 189.25639923
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86160900 1
Al Al1 1 0.00000000 0.00000000 0.13839100 1
Al Al2 1 0.00000000 0.00000000 0.37827800 1
Al Al3 1 0.00000000 0.00000000 0.62172200 1
Ni Ni4 1 0.50000000 0.50000000 0.86842100 1
Ni Ni5 1 0.50000000 0.50000000 0.13157900 1
Ni Ni6 1 0.50000000 0.50000000 0.37517400 1
Ni Ni7 1 0.50000000 0.50000000 0.62482600 1
Ni Ni8 1 0.50000000 0.00000000 0.00000000 1
Ni Ni9 1 0.50000000 0.00000000 0.25477900 1
Ni Ni10 1 0.50000000 0.00000000 0.50000000 1
Ni Ni11 1 0.50000000 0.00000000 0.74522100 1
Ni Ni12 1 0.00000000 0.50000000 0.00000000 1
Ni Ni13 1 0.00000000 0.50000000 0.25477900 1
Ni Ni14 1 0.00000000 0.50000000 0.50000000 1
Ni Ni15 1 0.00000000 0.50000000 0.74522100 1
C C16 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is Al4Ni12C e_above_hull is 0.0381863617647058 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaY
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.85438954
_cell_length_b 17.85438954
_cell_length_c 17.85438913
_cell_angle_alpha 11.85217895
_cell_angle_beta 11.85217895
_cell_angle_gamma 11.85218099
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaY
_chemical_formula_sum 'La3 Y3'
_cell_volume 208.66960686
_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
La La0 1 0.00152900 0.00152900 0.00152900 1
La La1 1 0.49972600 0.49972600 0.49972600 1
La La2 1 0.61065300 0.61065300 0.61065300 1
Y Y3 1 0.11013500 0.11013500 0.11013500 1
Y Y4 1 0.88770300 0.88770300 0.88770300 1
Y Y5 1 0.39025400 0.39025400 0.39025400 1
| null | Description: formula is LaY e_above_hull is 0.0358763474999994 and spacegroup is 160. Generate the CIF file for this compound. |
# generated using pymatgen
data_InCu6ClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52287338
_cell_length_b 6.52287338
_cell_length_c 6.52287338
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCu6ClO8
_chemical_formula_sum 'In1 Cu6 Cl1 O8'
_cell_volume 196.24646696
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.50000000 0.00000000 1
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1
Cl Cl7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.14252900 0.14252900 0.57241200 1
O O9 1 0.14252900 0.57241200 0.14252900 1
O O10 1 0.57241200 0.14252900 0.14252900 1
O O11 1 0.85747100 0.42758800 0.85747100 1
O O12 1 0.14252900 0.14252900 0.14252900 1
O O13 1 0.85747100 0.85747100 0.85747100 1
O O14 1 0.85747100 0.85747100 0.42758800 1
O O15 1 0.42758800 0.85747100 0.85747100 1
| null | Description: formula is InCu6ClO8 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr4Zr3TiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79640100
_cell_length_b 5.82518929
_cell_length_c 8.20686378
_cell_angle_alpha 89.99998516
_cell_angle_beta 89.97495755
_cell_angle_gamma 89.98202004
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Zr3TiO12
_chemical_formula_sum 'Sr4 Zr3 Ti1 O12'
_cell_volume 277.10580712
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50618200 0.02677000 0.75825500 1
Sr Sr1 1 0.99280100 0.52276200 0.75809100 1
Sr Sr2 1 0.49381800 0.97323000 0.24174500 1
Sr Sr3 1 0.00719900 0.47723800 0.24190900 1
Zr Zr4 1 0.00000000 0.00000000 0.50000000 1
Zr Zr5 1 0.50000000 0.50000000 0.50000000 1
Zr Zr6 1 0.00000000 0.00000000 0.00000000 1
Ti Ti7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.43421800 0.48729200 0.75999000 1
O O9 1 0.07359700 0.98494900 0.75113200 1
O O10 1 0.56578200 0.51270800 0.24001000 1
O O11 1 0.92640300 0.01505100 0.24886800 1
O O12 1 0.72166300 0.76335000 0.96681500 1
O O13 1 0.78816100 0.28851900 0.54134700 1
O O14 1 0.28835400 0.21227900 0.45974100 1
O O15 1 0.23739700 0.72165700 0.03357200 1
O O16 1 0.27833700 0.23665000 0.03318500 1
O O17 1 0.21183900 0.71148100 0.45865300 1
O O18 1 0.71164600 0.78772100 0.54025900 1
O O19 1 0.76260300 0.27834300 0.96642800 1
| null | Description: formula is Sr4Zr3TiO12 e_above_hull is 0.0154025696250013 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_K2HfF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71594548
_cell_length_b 6.71594548
_cell_length_c 6.96574223
_cell_angle_alpha 89.94474395
_cell_angle_beta 89.94474395
_cell_angle_gamma 120.67860419
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2HfF6
_chemical_formula_sum 'K4 Hf2 F12'
_cell_volume 270.20973612
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.67372800 0.35875900 0.99745400 1
K K1 1 0.64124100 0.32627200 0.50254600 1
K K2 1 0.35875900 0.67372800 0.49745400 1
K K3 1 0.32627200 0.64124100 0.00254600 1
Hf Hf4 1 0.95199700 0.04800300 0.75000000 1
Hf Hf5 1 0.04800300 0.95199700 0.25000000 1
F F6 1 0.06824200 0.87378700 0.95560200 1
F F7 1 0.12621300 0.93175800 0.54439800 1
F F8 1 0.93175800 0.12621300 0.04439800 1
F F9 1 0.87378700 0.06824200 0.45560200 1
F F10 1 0.37982600 0.99731100 0.22818500 1
F F11 1 0.00268900 0.62017400 0.27181500 1
F F12 1 0.30023000 0.27435800 0.77827200 1
F F13 1 0.72564200 0.69977000 0.72172800 1
F F14 1 0.69977000 0.72564200 0.22172800 1
F F15 1 0.27435800 0.30023000 0.27827200 1
F F16 1 0.99731100 0.37982600 0.72818500 1
F F17 1 0.62017400 0.00268900 0.77181500 1
| null | Description: formula is K2HfF6 e_above_hull is 0.0 and spacegroup is 15. Generate the CIF file for this compound. |
# generated using pymatgen
data_EuCoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84696802
_cell_length_b 5.84696802
_cell_length_c 5.84696802
_cell_angle_alpha 136.41681955
_cell_angle_beta 136.41681955
_cell_angle_gamma 63.33657978
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCoGe3
_chemical_formula_sum 'Eu1 Co1 Ge3'
_cell_volume 93.78284690
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00067400 0.00067400 0.00000000 1
Co Co1 1 0.34201900 0.34201900 0.00000000 1
Ge Ge2 1 0.24896400 0.74896400 0.50000000 1
Ge Ge3 1 0.74896400 0.24896400 0.50000000 1
Ge Ge4 1 0.57297900 0.57297900 0.00000000 1
| null | Description: formula is EuCoGe3 e_above_hull is 0.0 and spacegroup is 107. Generate the CIF file for this compound. |
# generated using pymatgen
data_DyLuRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76304158
_cell_length_b 4.76304158
_cell_length_c 4.76304158
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLuRu2
_chemical_formula_sum 'Dy1 Lu1 Ru2'
_cell_volume 76.40787480
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is DyLuRu2 e_above_hull is 0.0108642563281247 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_NdZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84477747
_cell_length_b 4.84477747
_cell_length_c 4.84477747
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZn2Ag
_chemical_formula_sum 'Nd1 Zn2 Ag1'
_cell_volume 80.40934100
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is NdZn2Ag e_above_hull is 0.0244548812990204 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_PaAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29391724
_cell_length_b 6.29391724
_cell_length_c 4.58135400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999201
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaAl3
_chemical_formula_sum 'Pa2 Al6'
_cell_volume 157.16888550
_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
Pa Pa0 1 0.33333300 0.66666700 0.75000000 1
Pa Pa1 1 0.66666700 0.33333300 0.25000000 1
Al Al2 1 0.14845300 0.29690700 0.25000000 1
Al Al3 1 0.70309300 0.85154700 0.25000000 1
Al Al4 1 0.14845300 0.85154700 0.25000000 1
Al Al5 1 0.85154700 0.70309300 0.75000000 1
Al Al6 1 0.29690700 0.14845300 0.75000000 1
Al Al7 1 0.85154700 0.14845300 0.75000000 1
| null | Description: formula is PaAl3 e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr5Al9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.38318165
_cell_length_b 12.38318165
_cell_length_c 12.38318275
_cell_angle_alpha 27.40278658
_cell_angle_beta 27.40278658
_cell_angle_gamma 27.40278329
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Al9
_chemical_formula_sum 'Sr5 Al9'
_cell_volume 354.97193998
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Sr Sr1 1 0.21680300 0.21680300 0.21680300 1
Sr Sr2 1 0.78319700 0.78319700 0.78319700 1
Sr Sr3 1 0.31685800 0.31685800 0.31685800 1
Sr Sr4 1 0.68314200 0.68314200 0.68314200 1
Al Al5 1 0.00000000 0.00000000 0.00000000 1
Al Al6 1 0.12427900 0.12427900 0.12427900 1
Al Al7 1 0.87572100 0.87572100 0.87572100 1
Al Al8 1 0.72457800 0.23637900 0.23637900 1
Al Al9 1 0.23637900 0.23637900 0.72457800 1
Al Al10 1 0.23637900 0.72457800 0.23637900 1
Al Al11 1 0.76362100 0.27542200 0.76362100 1
Al Al12 1 0.27542200 0.76362100 0.76362100 1
Al Al13 1 0.76362100 0.76362100 0.27542200 1
| null | Description: formula is Sr5Al9 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_RbCeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95883409
_cell_length_b 8.95883409
_cell_length_c 8.95883410
_cell_angle_alpha 30.43231335
_cell_angle_beta 30.43231335
_cell_angle_gamma 30.43231129
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCeTe2
_chemical_formula_sum 'Rb1 Ce1 Te2'
_cell_volume 163.51398422
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1
Te Te2 1 0.26535300 0.26535300 0.26535300 1
Te Te3 1 0.73464700 0.73464700 0.73464700 1
| null | Description: formula is RbCeTe2 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_NdInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84130000
_cell_length_b 7.84130000
_cell_length_c 4.22161200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000001
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdInAu
_chemical_formula_sum 'Nd3 In3 Au3'
_cell_volume 224.79419247
_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
Nd Nd0 1 0.00000000 0.58727700 0.50000000 1
Nd Nd1 1 0.58727700 0.00000000 0.50000000 1
Nd Nd2 1 0.41272300 0.41272300 0.50000000 1
In In3 1 0.00000000 0.25134200 0.00000000 1
In In4 1 0.25134200 0.00000000 0.00000000 1
In In5 1 0.74865800 0.74865800 0.00000000 1
Au Au6 1 0.00000000 0.00000000 0.50000000 1
Au Au7 1 0.66666700 0.33333300 0.00000000 1
Au Au8 1 0.33333300 0.66666700 0.00000000 1
| null | Description: formula is NdInAu e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_NdInPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45819826
_cell_length_b 5.45819826
_cell_length_c 5.45819826
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdInPt4
_chemical_formula_sum 'Nd1 In1 Pt4'
_cell_volume 114.98281087
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.25000000 0.25000000 0.25000000 1
Pt Pt2 1 0.62439500 0.62439500 0.12681600 1
Pt Pt3 1 0.62439500 0.12681600 0.62439500 1
Pt Pt4 1 0.12681600 0.62439500 0.62439500 1
Pt Pt5 1 0.62439500 0.62439500 0.62439500 1
| null | Description: formula is NdInPt4 e_above_hull is 0.0 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_CsTiCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65643680
_cell_length_b 7.65643680
_cell_length_c 5.67208100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000690
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTiCl3
_chemical_formula_sum 'Cs2 Ti2 Cl6'
_cell_volume 287.95619711
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.66666700 0.33333300 0.25000000 1
Cs Cs1 1 0.33333300 0.66666700 0.75000000 1
Ti Ti2 1 0.00000000 0.00000000 0.50000000 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.84261100 0.68522200 0.75000000 1
Cl Cl5 1 0.15738900 0.84261100 0.25000000 1
Cl Cl6 1 0.68522200 0.84261100 0.25000000 1
Cl Cl7 1 0.31477800 0.15738900 0.75000000 1
Cl Cl8 1 0.15738900 0.31477800 0.25000000 1
Cl Cl9 1 0.84261100 0.15738900 0.75000000 1
| null | Description: formula is CsTiCl3 e_above_hull is 0.0095245617777779 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_ErCu4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01476877
_cell_length_b 5.01476877
_cell_length_c 5.01476877
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCu4Au
_chemical_formula_sum 'Er1 Cu4 Au1'
_cell_volume 89.17389546
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.62429900 0.62429900 0.12710300 1
Cu Cu2 1 0.62429900 0.12710300 0.62429900 1
Cu Cu3 1 0.12710300 0.62429900 0.62429900 1
Cu Cu4 1 0.62429900 0.62429900 0.62429900 1
Au Au5 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is ErCu4Au e_above_hull is 0.0 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_GaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94945453
_cell_length_b 8.94945453
_cell_length_c 8.94945391
_cell_angle_alpha 23.44788308
_cell_angle_beta 23.44788308
_cell_angle_gamma 23.44787746
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaS
_chemical_formula_sum 'Ga2 S2'
_cell_volume 99.65899248
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.95275600 0.95275600 0.95275600 1
Ga Ga1 1 0.04724400 0.04724400 0.04724400 1
S S2 1 0.24476400 0.24476400 0.24476400 1
S S3 1 0.75523600 0.75523600 0.75523600 1
| null | Description: formula is GaS e_above_hull is 0.0061314112500001 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_ErRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27961400
_cell_length_b 5.76799500
_cell_length_c 7.64664200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErRhO3
_chemical_formula_sum 'Er4 Rh4 O12'
_cell_volume 232.86156127
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.02944400 0.41643900 0.25000000 1
Er Er1 1 0.97055600 0.58356100 0.75000000 1
Er Er2 1 0.52944400 0.08356100 0.75000000 1
Er Er3 1 0.47055600 0.91643900 0.25000000 1
Rh Rh4 1 0.00000000 0.00000000 0.00000000 1
Rh Rh5 1 0.50000000 0.50000000 0.00000000 1
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1
Rh Rh7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.32261000 0.18950500 0.06575200 1
O O9 1 0.67739000 0.81049500 0.93424800 1
O O10 1 0.82261000 0.31049500 0.93424800 1
O O11 1 0.67739000 0.81049500 0.56575200 1
O O12 1 0.17739000 0.68950500 0.06575200 1
O O13 1 0.32261000 0.18950500 0.43424800 1
O O14 1 0.17739000 0.68950500 0.43424800 1
O O15 1 0.82261000 0.31049500 0.56575200 1
O O16 1 0.63870400 0.55572600 0.25000000 1
O O17 1 0.36129600 0.44427400 0.75000000 1
O O18 1 0.13870400 0.94427400 0.75000000 1
O O19 1 0.86129600 0.05572600 0.25000000 1
| null | Description: formula is ErRhO3 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ni3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06502063
_cell_length_b 7.06502063
_cell_length_c 7.06502063
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Se4
_chemical_formula_sum 'Ni6 Se8'
_cell_volume 249.35914837
_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
Ni Ni0 1 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.12500000 0.12500000 0.62500000 1
Ni Ni2 1 0.12500000 0.12500000 0.12500000 1
Ni Ni3 1 0.12500000 0.62500000 0.12500000 1
Ni Ni4 1 0.75000000 0.75000000 0.75000000 1
Ni Ni5 1 0.62500000 0.12500000 0.12500000 1
Se Se6 1 0.88401400 0.88401400 0.88401400 1
Se Se7 1 0.88401400 0.88401400 0.34795900 1
Se Se8 1 0.36598600 0.36598600 0.36598600 1
Se Se9 1 0.36598600 0.36598600 0.90204100 1
Se Se10 1 0.88401400 0.34795900 0.88401400 1
Se Se11 1 0.36598600 0.90204100 0.36598600 1
Se Se12 1 0.90204100 0.36598600 0.36598600 1
Se Se13 1 0.34795900 0.88401400 0.88401400 1
| null | Description: formula is Ni3Se4 e_above_hull is 0.0 and spacegroup is 227. Generate the CIF file for this compound. |
# generated using pymatgen
data_CrRe5B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88769755
_cell_length_b 4.88769755
_cell_length_c 7.21217200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.37005165
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrRe5B2
_chemical_formula_sum 'Cr1 Re5 B2'
_cell_volume 97.91121692
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57486900 0.42513100 0.00000000 1
Re Re1 1 0.86806200 0.13193800 0.18211800 1
Re Re2 1 0.13691500 0.86308500 0.30429300 1
Re Re3 1 0.86806200 0.13193800 0.81788200 1
Re Re4 1 0.13691500 0.86308500 0.69570700 1
Re Re5 1 0.42719700 0.57280300 0.50000000 1
B B6 1 0.24477700 0.75522300 0.00000000 1
B B7 1 0.74320400 0.25679600 0.50000000 1
| null | Description: formula is CrRe5B2 e_above_hull is 0.0266348290625018 and spacegroup is 38. Generate the CIF file for this compound. |
# generated using pymatgen
data_V3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65211100
_cell_length_b 4.65211100
_cell_length_c 4.65211100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Co
_chemical_formula_sum 'V6 Co2'
_cell_volume 100.68162247
_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 0.50000000 0.25000000 0.00000000 1
V V1 1 0.50000000 0.75000000 0.00000000 1
V V2 1 0.25000000 0.00000000 0.50000000 1
V V3 1 0.75000000 0.00000000 0.50000000 1
V V4 1 0.00000000 0.50000000 0.25000000 1
V V5 1 0.00000000 0.50000000 0.75000000 1
Co Co6 1 0.50000000 0.50000000 0.50000000 1
Co Co7 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is V3Co e_above_hull is 0.0 and spacegroup is 223. Generate the CIF file for this compound. |
# generated using pymatgen
data_KSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51877385
_cell_length_b 6.51877385
_cell_length_c 8.12006694
_cell_angle_alpha 81.19971892
_cell_angle_beta 81.19971892
_cell_angle_gamma 59.70986882
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSe3
_chemical_formula_sum 'K2 Se6'
_cell_volume 293.27870870
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.91041800 0.87574500 0.73231800 1
K K1 1 0.12425500 0.08958200 0.26768200 1
Se Se2 1 0.98141700 0.64397600 0.36220800 1
Se Se3 1 0.35602400 0.01858300 0.63779200 1
Se Se4 1 0.71306000 0.85567000 0.15641200 1
Se Se5 1 0.14433000 0.28694000 0.84358800 1
Se Se6 1 0.72250900 0.41401300 0.86594200 1
Se Se7 1 0.58598700 0.27749100 0.13405800 1
| null | Description: formula is KSe3 e_above_hull is 0.0 and spacegroup is 5. Generate the CIF file for this compound. |
# generated using pymatgen
data_HoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01796237
_cell_length_b 6.01796237
_cell_length_c 6.01796237
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMg2
_chemical_formula_sum 'Ho2 Mg4'
_cell_volume 154.11091725
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.75000000 0.75000000 0.75000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.12500000 0.62500000 0.12500000 1
Mg Mg3 1 0.12500000 0.12500000 0.12500000 1
Mg Mg4 1 0.62500000 0.12500000 0.12500000 1
Mg Mg5 1 0.12500000 0.12500000 0.62500000 1
| null | Description: formula is HoMg2 e_above_hull is 0.009115968333333 and spacegroup is 227. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sc3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53289200
_cell_length_b 4.53289200
_cell_length_c 4.53289200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3In
_chemical_formula_sum 'Sc3 In1'
_cell_volume 93.13783001
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.00000000 1
Sc Sc1 1 0.50000000 0.00000000 0.50000000 1
Sc Sc2 1 0.00000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Sc3In e_above_hull is 0.0082810912499997 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ge2Bi2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.22754432
_cell_length_b 19.22754432
_cell_length_c 19.22754488
_cell_angle_alpha 12.91050565
_cell_angle_beta 12.91050565
_cell_angle_gamma 12.91050420
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2Bi2Te5
_chemical_formula_sum 'Ge2 Bi2 Te5'
_cell_volume 308.61295760
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.90474100 0.90474100 0.90474100 1
Ge Ge1 1 0.50550100 0.50550100 0.50550100 1
Bi Bi2 1 0.10260900 0.10260900 0.10260900 1
Bi Bi3 1 0.69567700 0.69567700 0.69567700 1
Te Te4 1 0.39980500 0.39980500 0.39980500 1
Te Te5 1 0.19679400 0.19679400 0.19679400 1
Te Te6 1 0.80114500 0.80114500 0.80114500 1
Te Te7 1 0.99795200 0.99795200 0.99795200 1
Te Te8 1 0.59577600 0.59577600 0.59577600 1
| null | Description: formula is Ge2Bi2Te5 e_above_hull is 0.0193411533333334 and spacegroup is 160. Generate the CIF file for this compound. |
# generated using pymatgen
data_Lu2(CN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16302851
_cell_length_b 6.16302851
_cell_length_c 6.16302845
_cell_angle_alpha 60.77112448
_cell_angle_beta 60.77112448
_cell_angle_gamma 60.77112589
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2(CN2)3
_chemical_formula_sum 'Lu2 C3 N6'
_cell_volume 168.40603155
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17224800 0.17224800 0.17224800 1
Lu Lu1 1 0.82775200 0.82775200 0.82775200 1
C C2 1 0.28944800 0.71055200 0.00000000 1
C C3 1 0.00000000 0.28944800 0.71055200 1
C C4 1 0.71055200 0.00000000 0.28944800 1
N N5 1 0.16703800 0.59532800 0.00974400 1
N N6 1 0.83296200 0.99025600 0.40467200 1
N N7 1 0.40467200 0.83296200 0.99025600 1
N N8 1 0.00974400 0.16703800 0.59532800 1
N N9 1 0.99025600 0.40467200 0.83296200 1
N N10 1 0.59532800 0.00974400 0.16703800 1
| null | Description: formula is Lu2(CN2)3 e_above_hull is 0.0451846004545437 and spacegroup is 155. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ti2NiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33243052
_cell_length_b 4.33243052
_cell_length_c 4.33243052
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2NiIr
_chemical_formula_sum 'Ti2 Ni1 Ir1'
_cell_volume 57.50158581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.25000000 0.25000000 1
Ti Ti1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Ti2NiIr e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_GdAs2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04655659
_cell_length_b 4.04655659
_cell_length_c 20.50421900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.13890690
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAs2Au
_chemical_formula_sum 'Gd4 As8 Au4'
_cell_volume 335.74781195
_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
Gd Gd0 1 0.26279300 0.26279300 0.38276900 1
Gd Gd1 1 0.73720700 0.73720700 0.61723100 1
Gd Gd2 1 0.76279300 0.76279300 0.11723100 1
Gd Gd3 1 0.23720700 0.23720700 0.88276900 1
As As4 1 0.76303200 0.76303200 0.34532100 1
As As5 1 0.23696800 0.23696800 0.65467900 1
As As6 1 0.26303200 0.26303200 0.15467900 1
As As7 1 0.73696800 0.73696800 0.84532100 1
As As8 1 0.22725100 0.77274900 0.50000000 1
As As9 1 0.27274900 0.72725100 0.00000000 1
As As10 1 0.77274900 0.22725100 0.50000000 1
As As11 1 0.72725100 0.27274900 0.00000000 1
Au Au12 1 0.26590000 0.76590000 0.25000000 1
Au Au13 1 0.23410000 0.73410000 0.75000000 1
Au Au14 1 0.73410000 0.23410000 0.75000000 1
Au Au15 1 0.76590000 0.26590000 0.25000000 1
| null | Description: formula is GdAs2Au e_above_hull is 0.0103049374999999 and spacegroup is 64. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tm(FeSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41199598
_cell_length_b 5.41199598
_cell_length_c 8.91623600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999978
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(FeSn)6
_chemical_formula_sum 'Tm1 Fe6 Sn6'
_cell_volume 226.16589669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 0.50000000 0.50000000 0.75437900 1
Fe Fe2 1 0.50000000 0.00000000 0.75437900 1
Fe Fe3 1 0.00000000 0.50000000 0.75437900 1
Fe Fe4 1 0.50000000 0.50000000 0.24562100 1
Fe Fe5 1 0.50000000 0.00000000 0.24562100 1
Fe Fe6 1 0.00000000 0.50000000 0.24562100 1
Sn Sn7 1 0.66666700 0.33333300 0.00000000 1
Sn Sn8 1 0.33333300 0.66666700 0.00000000 1
Sn Sn9 1 0.66666700 0.33333300 0.50000000 1
Sn Sn10 1 0.33333300 0.66666700 0.50000000 1
Sn Sn11 1 0.00000000 0.00000000 0.66344100 1
Sn Sn12 1 0.00000000 0.00000000 0.33655900 1
| null | Description: formula is Tm(FeSn)6 e_above_hull is 0.0212056496153829 and spacegroup is 191. Generate the CIF file for this compound. |
# generated using pymatgen
data_SrSc2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50941625
_cell_length_b 5.50941625
_cell_length_c 10.68560000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.12450481
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSc2O4
_chemical_formula_sum 'Sr2 Sc4 O8'
_cell_volume 180.78788000
_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 0.89006600 0.10993400 0.25000000 1
Sr Sr1 1 0.10993400 0.89006600 0.75000000 1
Sc Sc2 1 0.63554800 0.36445200 0.42943800 1
Sc Sc3 1 0.36445200 0.63554800 0.57056200 1
Sc Sc4 1 0.63554800 0.36445200 0.07056200 1
Sc Sc5 1 0.36445200 0.63554800 0.92943800 1
O O6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.73707900 0.26292100 0.60475700 1
O O9 1 0.56492000 0.43508000 0.25000000 1
O O10 1 0.43508000 0.56492000 0.75000000 1
O O11 1 0.26292100 0.73707900 0.39524300 1
O O12 1 0.73707900 0.26292100 0.89524300 1
O O13 1 0.26292100 0.73707900 0.10475700 1
| null | Description: formula is SrSc2O4 e_above_hull is 0.0259779382142859 and spacegroup is 63. Generate the CIF file for this compound. |
null | null | Description: formula is e_above_hull is and spacegroup is . Generate the CIF file for this compound. |
null | null | Description: formula is e_above_hull is and spacegroup is . Generate the CIF file for this compound. |
Subsets and Splits