output
stringlengths 692
1.73k
⌀ | instruction
float64 | input
stringlengths 102
139
|
|---|---|---|
# generated using pymatgen
data_Y3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90897673
_cell_length_b 7.90897673
_cell_length_c 7.90897604
_cell_angle_alpha 114.26203599
_cell_angle_beta 114.26203599
_cell_angle_gamma 114.26204452
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Pd4
_chemical_formula_sum 'Y6 Pd8'
_cell_volume 294.63799352
_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 0.40436500 0.02446100 0.27519300 1
Y Y1 1 0.02446100 0.27519300 0.40436500 1
Y Y2 1 0.27519300 0.40436500 0.02446100 1
Y Y3 1 0.59563500 0.97553900 0.72480700 1
Y Y4 1 0.97553900 0.72480700 0.59563500 1
Y Y5 1 0.72480700 0.59563500 0.97553900 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Pd Pd7 1 0.50000000 0.50000000 0.50000000 1
Pd Pd8 1 0.22923300 0.06328000 0.55143900 1
Pd Pd9 1 0.06328000 0.55143900 0.22923300 1
Pd Pd10 1 0.55143900 0.22923300 0.06328000 1
Pd Pd11 1 0.77076700 0.93672000 0.44856100 1
Pd Pd12 1 0.93672000 0.44856100 0.77076700 1
Pd Pd13 1 0.44856100 0.77076700 0.93672000 1
| null | Description: formula is Y3Pd4 e_above_hull is 0.0 and spacegroup is 148. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cu3AsO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25820400
_cell_length_b 5.37811694
_cell_length_c 5.64943100
_cell_angle_alpha 89.83851115
_cell_angle_beta 66.42014394
_cell_angle_gamma 89.70780513
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3AsO7
_chemical_formula_sum 'Cu3 As1 O7'
_cell_volume 146.42008998
_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 0.36099500 0.94497400 0.39003200 1
Cu Cu1 1 0.36528800 0.44100300 0.63124900 1
Cu Cu2 1 0.36440600 0.43983500 0.13065500 1
As As3 1 0.00055200 0.97803100 0.00044100 1
O O4 1 0.08508200 0.83443600 0.70571400 1
O O5 1 0.07333700 0.80924600 0.21587200 1
O O6 1 0.20656600 0.26847600 0.44339600 1
O O7 1 0.19319100 0.26244300 0.93982600 1
O O8 1 0.52220200 0.62676700 0.32523800 1
O O9 1 0.53916300 0.58501100 0.81546100 1
O O10 1 0.66141800 0.08567800 0.11201700 1
| null | Description: formula is Cu3AsO7 e_above_hull is 0.0507526861931832 and spacegroup is 1. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li4MnCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92628800
_cell_length_b 5.02865800
_cell_length_c 5.14277908
_cell_angle_alpha 71.18044221
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MnCo3O8
_chemical_formula_sum 'Li4 Mn1 Co3 O8'
_cell_volume 145.06790083
_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 0.24772200 0.50000000 0.50000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.75227800 0.50000000 0.50000000 1
Li Li3 1 0.50000000 0.00000000 0.50000000 1
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1
Co Co5 1 0.24772700 0.00000000 0.00000000 1
Co Co6 1 0.00000000 0.50000000 0.00000000 1
Co Co7 1 0.75227300 0.00000000 0.00000000 1
O O8 1 0.26378600 0.73502500 0.77008300 1
O O9 1 0.00000000 0.24748300 0.76877200 1
O O10 1 0.73621400 0.73502500 0.77008300 1
O O11 1 0.50000000 0.25607000 0.77614500 1
O O12 1 0.26378600 0.26497500 0.22991700 1
O O13 1 0.00000000 0.75251700 0.23122800 1
O O14 1 0.73621400 0.26497500 0.22991700 1
O O15 1 0.50000000 0.74393000 0.22385500 1
| null | Description: formula is Li4MnCo3O8 e_above_hull is 0.0778538660937488 and spacegroup is 10. Generate the CIF file for this compound. |
# generated using pymatgen
data_Gd2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33247750
_cell_length_b 5.33247750
_cell_length_c 5.33247750
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2MgCd
_chemical_formula_sum 'Gd2 Mg1 Cd1'
_cell_volume 107.21908505
_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 0.25000000 0.25000000 0.25000000 1
Gd Gd1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Gd2MgCd e_above_hull is 0.0063684374999999 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88558224
_cell_length_b 3.88558224
_cell_length_c 12.82062100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000412
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
_chemical_formula_sum Ca4
_cell_volume 167.63005474
_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 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.33333300 0.66666700 0.25000000 1
Ca Ca2 1 0.00000000 0.00000000 0.50000000 1
Ca Ca3 1 0.66666700 0.33333300 0.75000000 1
| null | Description: formula is Ca e_above_hull is 0.0063997075000001 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Tm2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77890033
_cell_length_b 6.77890033
_cell_length_c 6.77889997
_cell_angle_alpha 82.45923000
_cell_angle_beta 82.45923000
_cell_angle_gamma 82.45923072
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Zn17
_chemical_formula_sum 'Tm2 Zn17'
_cell_volume 304.08226818
_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 0.66524100 0.66524100 0.66524100 1
Tm Tm1 1 0.33475900 0.33475900 0.33475900 1
Zn Zn2 1 0.35257200 0.35257200 0.83778700 1
Zn Zn3 1 0.83778700 0.35257200 0.35257200 1
Zn Zn4 1 0.10047200 0.10047200 0.10047200 1
Zn Zn5 1 0.89952800 0.89952800 0.89952800 1
Zn Zn6 1 0.00000000 0.00000000 0.50000000 1
Zn Zn7 1 0.00000000 0.50000000 0.00000000 1
Zn Zn8 1 0.50000000 0.00000000 0.00000000 1
Zn Zn9 1 0.29902900 0.70097100 0.00000000 1
Zn Zn10 1 0.70097100 0.00000000 0.29902900 1
Zn Zn11 1 0.00000000 0.29902900 0.70097100 1
Zn Zn12 1 0.70097100 0.29902900 0.00000000 1
Zn Zn13 1 0.29902900 0.00000000 0.70097100 1
Zn Zn14 1 0.00000000 0.70097100 0.29902900 1
Zn Zn15 1 0.16221300 0.64742800 0.64742800 1
Zn Zn16 1 0.64742800 0.64742800 0.16221300 1
Zn Zn17 1 0.64742800 0.16221300 0.64742800 1
Zn Zn18 1 0.35257200 0.83778700 0.35257200 1
| null | Description: formula is Tm2Zn17 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_La2Ru2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35010127
_cell_length_b 4.35010127
_cell_length_c 17.77415200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998892
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ru2I
_chemical_formula_sum 'La4 Ru4 I2'
_cell_volume 291.28512365
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.10600100 1
La La1 1 0.00000000 0.00000000 0.89399900 1
La La2 1 0.00000000 0.00000000 0.60600100 1
La La3 1 0.00000000 0.00000000 0.39399900 1
Ru Ru4 1 0.33333300 0.66666700 0.50532500 1
Ru Ru5 1 0.66666700 0.33333300 0.49467500 1
Ru Ru6 1 0.66666700 0.33333300 0.00532500 1
Ru Ru7 1 0.33333300 0.66666700 0.99467500 1
I I8 1 0.33333300 0.66666700 0.25000000 1
I I9 1 0.66666700 0.33333300 0.75000000 1
| null | Description: formula is La2Ru2I e_above_hull is 0.0 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiMnRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97515358
_cell_length_b 5.97515358
_cell_length_c 5.97515358
_cell_angle_alpha 120.99458813
_cell_angle_beta 118.41859204
_cell_angle_gamma 90.52330497
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnRhO4
_chemical_formula_sum 'Li2 Mn2 Rh2 O8'
_cell_volume 151.41294369
_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 0.12526700 0.87526700 0.25000000 1
Li Li1 1 0.87473300 0.12473300 0.75000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1
Rh Rh4 1 0.50000000 0.50000000 0.00000000 1
Rh Rh5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.72170300 0.25569600 0.46600700 1
O O7 1 0.28969000 0.25569600 0.03399300 1
O O8 1 0.73104100 0.24986400 0.01882400 1
O O9 1 0.73104100 0.71221700 0.48117600 1
O O10 1 0.27829700 0.74430400 0.53399300 1
O O11 1 0.71031000 0.74430400 0.96600700 1
O O12 1 0.26895900 0.75013600 0.98117600 1
O O13 1 0.26895900 0.28778300 0.51882400 1
| null | Description: formula is LiMnRhO4 e_above_hull is 0.0 and spacegroup is 74. Generate the CIF file for this compound. |
# generated using pymatgen
data_CeGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75923200
_cell_length_b 7.09335000
_cell_length_c 7.65134100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGaPd2
_chemical_formula_sum 'Ce4 Ga4 Pd8'
_cell_volume 312.57448242
_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 0.84454900 0.25000000 0.46569800 1
Ce Ce1 1 0.15545100 0.75000000 0.53430200 1
Ce Ce2 1 0.34454900 0.75000000 0.03430200 1
Ce Ce3 1 0.65545100 0.25000000 0.96569800 1
Ga Ga4 1 0.65292500 0.75000000 0.38190900 1
Ga Ga5 1 0.34707500 0.25000000 0.61809100 1
Ga Ga6 1 0.84707500 0.75000000 0.88190900 1
Ga Ga7 1 0.15292500 0.25000000 0.11809100 1
Pd Pd8 1 0.91346100 0.55046500 0.17924700 1
Pd Pd9 1 0.58653900 0.94953500 0.67924700 1
Pd Pd10 1 0.58653900 0.55046500 0.67924700 1
Pd Pd11 1 0.41346100 0.44953500 0.32075300 1
Pd Pd12 1 0.41346100 0.05046500 0.32075300 1
Pd Pd13 1 0.91346100 0.94953500 0.17924700 1
Pd Pd14 1 0.08653900 0.05046500 0.82075300 1
Pd Pd15 1 0.08653900 0.44953500 0.82075300 1
| null | Description: formula is CeGaPd2 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_UGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96341500
_cell_length_b 6.62326684
_cell_length_c 6.60834318
_cell_angle_alpha 120.07472791
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGaCo
_chemical_formula_sum 'U3 Ga3 Co3'
_cell_volume 150.11963548
_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
U U0 1 0.50000000 0.57997800 0.00000000 1
U U1 1 0.50000000 0.42095800 0.42007800 1
U U2 1 0.50000000 0.00088100 0.57992200 1
Ga Ga3 1 0.00000000 0.23695100 0.00000000 1
Ga Ga4 1 0.00000000 0.76220400 0.76117500 1
Ga Ga5 1 0.00000000 0.00102900 0.23882500 1
Co Co6 1 0.00000000 0.33182800 0.66565000 1
Co Co7 1 0.00000000 0.66617800 0.33435000 1
Co Co8 1 0.50000000 0.99989400 0.00000000 1
| null | Description: formula is UGaCo e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ho5SbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73311131
_cell_length_b 8.73311131
_cell_length_c 8.73311131
_cell_angle_alpha 127.47576165
_cell_angle_beta 127.47576165
_cell_angle_gamma 77.47582595
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5SbPd2
_chemical_formula_sum 'Ho10 Sb2 Pd4'
_cell_volume 406.86927607
_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 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.00000000 1
Ho Ho2 1 0.79916100 0.29916100 0.81346800 1
Ho Ho3 1 0.20083900 0.70083900 0.18653200 1
Ho Ho4 1 0.48569300 0.98569300 0.18653200 1
Ho Ho5 1 0.29916100 0.48569300 0.50000000 1
Ho Ho6 1 0.01430700 0.20083900 0.50000000 1
Ho Ho7 1 0.51430700 0.01430700 0.81346800 1
Ho Ho8 1 0.70083900 0.51430700 0.50000000 1
Ho Ho9 1 0.98569300 0.79916100 0.50000000 1
Sb Sb10 1 0.25000000 0.25000000 0.00000000 1
Sb Sb11 1 0.75000000 0.75000000 0.00000000 1
Pd Pd12 1 0.13733800 0.63733800 0.77467600 1
Pd Pd13 1 0.86266200 0.36266200 0.22532400 1
Pd Pd14 1 0.63733800 0.86266200 0.50000000 1
Pd Pd15 1 0.36266200 0.13733800 0.50000000 1
| null | Description: formula is Ho5SbPd2 e_above_hull is 0.0185626985416664 and spacegroup is 140. Generate the CIF file for this compound. |
# generated using pymatgen
data_La2Ga7Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29021700
_cell_length_b 4.29021700
_cell_length_c 10.67022700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ga7Co
_chemical_formula_sum 'La2 Ga7 Co1'
_cell_volume 196.39579170
_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 0.50000000 0.00000000 0.75681200 1
La La1 1 0.00000000 0.50000000 0.24318800 1
Ga Ga2 1 0.00000000 0.50000000 0.87991000 1
Ga Ga3 1 0.50000000 0.00000000 0.35910900 1
Ga Ga4 1 0.50000000 0.00000000 0.12009000 1
Ga Ga5 1 0.00000000 0.50000000 0.64089100 1
Ga Ga6 1 0.00000000 0.00000000 0.50000000 1
Ga Ga7 1 0.00000000 0.00000000 0.00000000 1
Ga Ga8 1 0.50000000 0.50000000 0.50000000 1
Co Co9 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is La2Ga7Co e_above_hull is 0.0534268120000014 and spacegroup is 115. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ag2GeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98276261
_cell_length_b 6.74304438
_cell_length_c 6.02551270
_cell_angle_alpha 77.16544401
_cell_angle_beta 55.44642748
_cell_angle_gamma 47.38812851
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2GeO4
_chemical_formula_sum 'Ag4 Ge2 O8'
_cell_volume 189.45491825
_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
Ag Ag0 1 0.40578300 0.09421700 0.40578300 1
Ag Ag1 1 0.09421700 0.40578300 0.09421700 1
Ag Ag2 1 0.84421700 0.15578300 0.84421700 1
Ag Ag3 1 0.15578300 0.84421700 0.15578300 1
Ge Ge4 1 0.50000000 0.50000000 0.50000000 1
Ge Ge5 1 0.75000000 0.75000000 0.75000000 1
O O6 1 0.48009800 0.36357500 0.30241900 1
O O7 1 0.85390900 0.30241900 0.36357500 1
O O8 1 0.36357500 0.48009800 0.85390900 1
O O9 1 0.30241900 0.85390900 0.48009800 1
O O10 1 0.94758100 0.39609100 0.76990200 1
O O11 1 0.88642500 0.76990200 0.39609100 1
O O12 1 0.39609100 0.94758100 0.88642500 1
O O13 1 0.76990200 0.88642500 0.94758100 1
| null | Description: formula is Ag2GeO4 e_above_hull is 0.0705049288095276 and spacegroup is 70. Generate the CIF file for this compound. |
# generated using pymatgen
data_CsPdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94113911
_cell_length_b 9.94113911
_cell_length_c 9.94113911
_cell_angle_alpha 124.74724088
_cell_angle_beta 115.07152322
_cell_angle_gamma 90.36059420
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPdCl3
_chemical_formula_sum 'Cs4 Pd4 Cl12'
_cell_volume 689.46796550
_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
Cs Cs0 1 0.17553700 0.42553700 0.25000000 1
Cs Cs1 1 0.82446300 0.07446300 0.25000000 1
Cs Cs2 1 0.82446300 0.57446300 0.75000000 1
Cs Cs3 1 0.17553700 0.92553700 0.75000000 1
Pd Pd4 1 0.59469600 0.94840400 0.64629200 1
Pd Pd5 1 0.40530400 0.05159600 0.35370800 1
Pd Pd6 1 0.69788900 0.55159600 0.14629200 1
Pd Pd7 1 0.30211100 0.44840400 0.85370800 1
Cl Cl8 1 0.66649400 0.10378200 0.56271100 1
Cl Cl9 1 0.33350600 0.89621800 0.43728900 1
Cl Cl10 1 0.45892900 0.39621800 0.06271100 1
Cl Cl11 1 0.54107100 0.60378200 0.93728900 1
Cl Cl12 1 0.85326700 0.00399800 0.84927000 1
Cl Cl13 1 0.14673300 0.99600200 0.15073000 1
Cl Cl14 1 0.84527200 0.49600200 0.34927000 1
Cl Cl15 1 0.15472800 0.50399800 0.65073000 1
Cl Cl16 1 0.07527100 0.29294500 0.78232700 1
Cl Cl17 1 0.92472900 0.70705500 0.21767300 1
Cl Cl18 1 0.48938200 0.20705500 0.28232700 1
Cl Cl19 1 0.51061800 0.79294500 0.71767300 1
| null | Description: formula is CsPdCl3 e_above_hull is 0.0097183220000007 and spacegroup is 72. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sm(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78014467
_cell_length_b 5.78014467
_cell_length_c 5.78014467
_cell_angle_alpha 138.04248057
_cell_angle_beta 138.04248057
_cell_angle_gamma 60.83794386
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(PPd)2
_chemical_formula_sum 'Sm1 P2 Pd2'
_cell_volume 85.38404579
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.38795900 0.38795900 0.00000000 1
P P2 1 0.61204100 0.61204100 0.00000000 1
Pd Pd3 1 0.75000000 0.25000000 0.50000000 1
Pd Pd4 1 0.25000000 0.75000000 0.50000000 1
| null | Description: formula is Sm(PPd)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Yb2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15100420
_cell_length_b 5.15100420
_cell_length_c 5.15100420
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2ZnAg
_chemical_formula_sum 'Yb2 Zn1 Ag1'
_cell_volume 96.64084402
_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 0.25000000 0.25000000 0.25000000 1
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is Yb2ZnAg e_above_hull is 0.0027939825 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24145700
_cell_length_b 4.26353069
_cell_length_c 7.67964881
_cell_angle_alpha 89.14850503
_cell_angle_beta 89.59711731
_cell_angle_gamma 68.38104042
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag4 S2'
_cell_volume 129.09186767
_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
Ag Ag0 1 0.76346100 0.72058500 0.73929000 1
Ag Ag1 1 0.36951700 0.32135300 0.97110200 1
Ag Ag2 1 0.15425300 0.11919500 0.50659300 1
Ag Ag3 1 0.75515300 0.71446500 0.23819100 1
S S4 1 0.54336100 0.51098100 0.49255500 1
S S5 1 0.97675500 0.92592000 0.98977100 1
| null | Description: formula is Ag2S e_above_hull is 0.0057561516666666 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_YCu3(NiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29935620
_cell_length_b 6.29935620
_cell_length_c 6.29935620
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu3(NiO3)4
_chemical_formula_sum 'Y1 Cu3 Ni4 O12'
_cell_volume 192.42726594
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.00000000 1
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1
Ni Ni7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.30607400 0.13754500 0.83147000 1
O O9 1 0.69392600 0.86245500 0.16853000 1
O O10 1 0.69392600 0.52539600 0.83147000 1
O O11 1 0.47460400 0.16853000 0.30607400 1
O O12 1 0.16853000 0.30607400 0.47460400 1
O O13 1 0.83147000 0.30607400 0.13754500 1
O O14 1 0.86245500 0.16853000 0.69392600 1
O O15 1 0.83147000 0.69392600 0.52539600 1
O O16 1 0.30607400 0.47460400 0.16853000 1
O O17 1 0.52539600 0.83147000 0.69392600 1
O O18 1 0.16853000 0.69392600 0.86245500 1
O O19 1 0.13754500 0.83147000 0.30607400 1
| null | Description: formula is YCu3(NiO3)4 e_above_hull is 0.0129054955666694 and spacegroup is 204. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaTl3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29341600
_cell_length_b 7.30850800
_cell_length_c 12.37711000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl3S2
_chemical_formula_sum 'Na2 Tl6 S4'
_cell_volume 388.37471521
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.75000000 0.57580500 0.10902100 1
Na Na1 1 0.75000000 0.07580500 0.39097900 1
Tl Tl2 1 0.25000000 0.59370700 0.36696000 1
Tl Tl3 1 0.25000000 0.09370700 0.13304000 1
Tl Tl4 1 0.75000000 0.40085600 0.62188700 1
Tl Tl5 1 0.75000000 0.90085600 0.87811300 1
Tl Tl6 1 0.25000000 0.43149200 0.87251600 1
Tl Tl7 1 0.25000000 0.93149200 0.62748400 1
S S8 1 0.25000000 0.75017900 0.02044000 1
S S9 1 0.25000000 0.25017900 0.47956000 1
S S10 1 0.75000000 0.24796100 0.99983500 1
S S11 1 0.75000000 0.74796100 0.50016500 1
| null | Description: formula is NaTl3S2 e_above_hull is 0.0358769113888888 and spacegroup is 26. Generate the CIF file for this compound. |
# generated using pymatgen
data_ErBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87991200
_cell_length_b 3.87991200
_cell_length_c 8.99993200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErBi2ClO4
_chemical_formula_sum 'Er1 Bi2 Cl1 O4'
_cell_volume 135.48243050
_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
Bi Bi1 1 0.50000000 0.50000000 0.27804400 1
Bi Bi2 1 0.50000000 0.50000000 0.72195600 1
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.84795000 1
O O5 1 0.00000000 0.50000000 0.84795000 1
O O6 1 0.50000000 0.00000000 0.15205000 1
O O7 1 0.00000000 0.50000000 0.15205000 1
| null | Description: formula is ErBi2ClO4 e_above_hull is 0.0 and spacegroup is 123. Generate the CIF file for this compound. |
# generated using pymatgen
data_U(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38802428
_cell_length_b 5.38802428
_cell_length_c 5.38802428
_cell_angle_alpha 138.68981574
_cell_angle_beta 138.68981574
_cell_angle_gamma 59.84813934
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(FeP)2
_chemical_formula_sum 'U1 Fe2 P2'
_cell_volume 67.47210472
_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
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1
Fe Fe2 1 0.25000000 0.75000000 0.50000000 1
P P3 1 0.62419100 0.62419100 0.00000000 1
P P4 1 0.37580900 0.37580900 0.00000000 1
| null | Description: formula is U(FeP)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Na2LiIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66366227
_cell_length_b 5.66366227
_cell_length_c 5.66366227
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LiIrF6
_chemical_formula_sum 'Na2 Li1 Ir1 F6'
_cell_volume 128.46270041
_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 0.75000000 0.75000000 0.75000000 1
Na Na1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.74767800 0.25232200 0.25232200 1
F F5 1 0.25232200 0.25232200 0.74767800 1
F F6 1 0.25232200 0.74767800 0.74767800 1
F F7 1 0.25232200 0.74767800 0.25232200 1
F F8 1 0.74767800 0.25232200 0.74767800 1
F F9 1 0.74767800 0.74767800 0.25232200 1
| null | Description: formula is Na2LiIrF6 e_above_hull is 0.0314378062000004 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ag2HgI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56639000
_cell_length_b 6.56639000
_cell_length_c 6.50007200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2HgI4
_chemical_formula_sum 'Ag2 Hg1 I4'
_cell_volume 280.26670907
_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
Ag Ag0 1 0.50000000 0.00000000 0.50000000 1
Ag Ag1 1 0.00000000 0.50000000 0.50000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.73936500 0.73936500 0.24039700 1
I I4 1 0.73936500 0.26063500 0.75960300 1
I I5 1 0.26063500 0.26063500 0.24039700 1
I I6 1 0.26063500 0.73936500 0.75960300 1
| null | Description: formula is Ag2HgI4 e_above_hull is 0.0016427228571429 and spacegroup is 111. Generate the CIF file for this compound. |
# generated using pymatgen
data_KZn4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.69981297
_cell_length_b 11.69981297
_cell_length_c 11.69981260
_cell_angle_alpha 19.96073834
_cell_angle_beta 19.96073834
_cell_angle_gamma 19.96073474
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZn4P3
_chemical_formula_sum 'K1 Zn4 P3'
_cell_volume 163.26868447
_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 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.69654400 0.69654400 0.69654400 1
Zn Zn2 1 0.30345600 0.30345600 0.30345600 1
Zn Zn3 1 0.91351700 0.91351700 0.91351700 1
Zn Zn4 1 0.08648300 0.08648300 0.08648300 1
P P5 1 0.76529900 0.76529900 0.76529900 1
P P6 1 0.23470100 0.23470100 0.23470100 1
P P7 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is KZn4P3 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43317202
_cell_length_b 4.43317202
_cell_length_c 4.43317202
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTaRu2
_chemical_formula_sum 'Mg1 Ta1 Ru2'
_cell_volume 61.60681456
_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 0.50000000 0.50000000 0.50000000 1
Ta Ta1 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 MgTaRu2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Er(Co2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21969600
_cell_length_b 7.21969600
_cell_length_c 3.70480200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(Co2Ge)2
_chemical_formula_sum 'Er2 Co8 Ge4'
_cell_volume 193.10913773
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.58236000 0.14625300 0.00000000 1
Co Co3 1 0.41764000 0.85374700 0.00000000 1
Co Co4 1 0.64625300 0.91764000 0.50000000 1
Co Co5 1 0.08236000 0.35374700 0.50000000 1
Co Co6 1 0.35374700 0.08236000 0.50000000 1
Co Co7 1 0.91764000 0.64625300 0.50000000 1
Co Co8 1 0.14625300 0.58236000 0.00000000 1
Co Co9 1 0.85374700 0.41764000 0.00000000 1
Ge Ge10 1 0.27852600 0.27852600 0.00000000 1
Ge Ge11 1 0.72147400 0.72147400 0.00000000 1
Ge Ge12 1 0.77852600 0.22147400 0.50000000 1
Ge Ge13 1 0.22147400 0.77852600 0.50000000 1
| null | Description: formula is Er(Co2Ge)2 e_above_hull is 0.0394036542857172 and spacegroup is 136. Generate the CIF file for this compound. |
# generated using pymatgen
data_CeFe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00220199
_cell_length_b 5.00220199
_cell_length_c 4.04602600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999992
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeFe5
_chemical_formula_sum 'Ce1 Fe5'
_cell_volume 87.67620659
_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
Fe Fe1 1 0.00000000 0.50000000 0.50000000 1
Fe Fe2 1 0.33333300 0.66666700 0.00000000 1
Fe Fe3 1 0.66666700 0.33333300 0.00000000 1
Fe Fe4 1 0.50000000 0.00000000 0.50000000 1
Fe Fe5 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is CeFe5 e_above_hull is 0.0324775308333329 and spacegroup is 191. Generate the CIF file for this compound. |
# generated using pymatgen
data_UGaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57879501
_cell_length_b 4.57879501
_cell_length_c 4.57879501
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGaTc2
_chemical_formula_sum 'U1 Ga1 Tc2'
_cell_volume 67.87949524
_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
Ga Ga1 1 0.50000000 0.50000000 0.50000000 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 UGaTc2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_ErInCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96940928
_cell_length_b 4.96940928
_cell_length_c 4.96940928
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErInCo4
_chemical_formula_sum 'Er1 In1 Co4'
_cell_volume 86.77593504
_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
In In1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.37466900 0.37466900 0.37466900 1
Co Co3 1 0.87599300 0.37466900 0.37466900 1
Co Co4 1 0.37466900 0.87599300 0.37466900 1
Co Co5 1 0.37466900 0.37466900 0.87599300 1
| null | Description: formula is ErInCo4 e_above_hull is 0.0307176061872151 and spacegroup is 216. Generate the CIF file for this compound. |
# generated using pymatgen
data_LaCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56354874
_cell_length_b 8.56354874
_cell_length_c 4.31639800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.56961262
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoGe2
_chemical_formula_sum 'La2 Co2 Ge4'
_cell_volume 155.53706660
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.89201500 0.10798500 0.75000000 1
La La1 1 0.10798500 0.89201500 0.25000000 1
Co Co2 1 0.68556400 0.31443600 0.75000000 1
Co Co3 1 0.31443600 0.68556400 0.25000000 1
Ge Ge4 1 0.54608700 0.45391300 0.75000000 1
Ge Ge5 1 0.45391300 0.54608700 0.25000000 1
Ge Ge6 1 0.25139400 0.74860600 0.75000000 1
Ge Ge7 1 0.74860600 0.25139400 0.25000000 1
| null | Description: formula is LaCoGe2 e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_YbCeAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24246139
_cell_length_b 5.24246139
_cell_length_c 5.24246139
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCeAg2
_chemical_formula_sum 'Yb1 Ce1 Ag2'
_cell_volume 101.88041947
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is YbCeAg2 e_above_hull is 0.0153626700000004 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Er2AgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90693640
_cell_length_b 4.90693640
_cell_length_c 4.90693640
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2AgOs
_chemical_formula_sum 'Er2 Ag1 Os1'
_cell_volume 83.54419679
_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 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Er2AgOs e_above_hull is 0.0140564222500003 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_NdMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06420967
_cell_length_b 5.06420967
_cell_length_c 5.06420967
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMgAg2
_chemical_formula_sum 'Nd1 Mg1 Ag2'
_cell_volume 91.83749666
_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
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is NdMgAg2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiVF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48008800
_cell_length_b 5.56466158
_cell_length_c 6.03658933
_cell_angle_alpha 90.15586381
_cell_angle_beta 116.68423180
_cell_angle_gamma 91.79104555
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF4
_chemical_formula_sum 'Li2 V2 F8'
_cell_volume 164.36955299
_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 0.96687300 0.24676900 0.44638500 1
Li Li1 1 0.03312700 0.75323100 0.55361500 1
V V2 1 0.50000000 0.50000000 0.00000000 1
V V3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.76447100 0.70572500 0.93924300 1
F F5 1 0.13043200 0.96537700 0.35461800 1
F F6 1 0.26677600 0.46308800 0.64728300 1
F F7 1 0.27648600 0.79316400 0.96327100 1
F F8 1 0.72351400 0.20683600 0.03672900 1
F F9 1 0.73322400 0.53691200 0.35271700 1
F F10 1 0.86956800 0.03462300 0.64538200 1
F F11 1 0.23552900 0.29427500 0.06075700 1
| null | Description: formula is LiVF4 e_above_hull is 0.0203227508333307 and spacegroup is 2. Generate the CIF file for this compound. |
# generated using pymatgen
data_Eu(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96608242
_cell_length_b 5.96608242
_cell_length_c 5.96608242
_cell_angle_alpha 136.82847384
_cell_angle_beta 136.82847384
_cell_angle_gamma 62.70206916
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(SiAu)2
_chemical_formula_sum 'Eu1 Si2 Au2'
_cell_volume 98.18105543
_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 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.61480300 0.61480300 0.00000000 1
Si Si2 1 0.38519700 0.38519700 0.00000000 1
Au Au3 1 0.75000000 0.25000000 0.50000000 1
Au Au4 1 0.25000000 0.75000000 0.50000000 1
| null | Description: formula is Eu(SiAu)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Na2Sm2Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.60320788
_cell_length_b 14.60320788
_cell_length_c 14.60320788
_cell_angle_alpha 164.90286601
_cell_angle_beta 164.90286601
_cell_angle_gamma 21.41326413
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Sm2Ti3O10
_chemical_formula_sum 'Na2 Sm2 Ti3 O10'
_cell_volume 211.22595368
_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 0.71216600 0.71216600 0.00000000 1
Na Na1 1 0.28783400 0.28783400 0.00000000 1
Sm Sm2 1 0.57538300 0.57538300 0.00000000 1
Sm Sm3 1 0.42461700 0.42461700 0.00000000 1
Ti Ti4 1 0.85397600 0.85397600 0.00000000 1
Ti Ti5 1 0.14602400 0.14602400 0.00000000 1
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.36923300 0.86923300 0.50000000 1
O O8 1 0.86923300 0.36923300 0.50000000 1
O O9 1 0.63076700 0.13076700 0.50000000 1
O O10 1 0.13076700 0.63076700 0.50000000 1
O O11 1 0.79244200 0.79244200 0.00000000 1
O O12 1 0.20755800 0.20755800 0.00000000 1
O O13 1 0.50000000 0.00000000 0.50000000 1
O O14 1 0.06737700 0.06737700 0.00000000 1
O O15 1 0.93262300 0.93262300 0.00000000 1
O O16 1 0.00000000 0.50000000 0.50000000 1
| null | Description: formula is Na2Sm2Ti3O10 e_above_hull is 0.0518198940882363 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Bi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15989857
_cell_length_b 4.15989857
_cell_length_c 5.60763500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000902
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Pt
_chemical_formula_sum 'Bi2 Pt1'
_cell_volume 84.03802013
_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 0.33333300 0.66666700 0.25501100 1
Bi Bi1 1 0.66666700 0.33333300 0.74498900 1
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Bi2Pt e_above_hull is 0.0368307799999998 and spacegroup is 164. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZrW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42217399
_cell_length_b 5.42217399
_cell_length_c 5.42217399
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrW2
_chemical_formula_sum 'Zr2 W4'
_cell_volume 112.72113453
_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
Zr Zr0 1 0.75000000 0.75000000 0.75000000 1
Zr Zr1 1 0.50000000 0.50000000 0.50000000 1
W W2 1 0.12500000 0.62500000 0.12500000 1
W W3 1 0.12500000 0.12500000 0.62500000 1
W W4 1 0.62500000 0.12500000 0.12500000 1
W W5 1 0.12500000 0.12500000 0.12500000 1
| null | Description: formula is ZrW2 e_above_hull is 0.0 and spacegroup is 227. Generate the CIF file for this compound. |
# generated using pymatgen
data_CaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79684219
_cell_length_b 5.79684219
_cell_length_c 5.79684298
_cell_angle_alpha 58.00181431
_cell_angle_beta 58.00181431
_cell_angle_gamma 58.00181125
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTiF6
_chemical_formula_sum 'Ca1 Ti1 F6'
_cell_volume 131.42641787
_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
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.68174500 0.86582600 0.22443300 1
F F3 1 0.86582600 0.22443300 0.68174500 1
F F4 1 0.77556700 0.31825500 0.13417400 1
F F5 1 0.13417400 0.77556700 0.31825500 1
F F6 1 0.31825500 0.13417400 0.77556700 1
F F7 1 0.22443300 0.68174500 0.86582600 1
| null | Description: formula is CaTiF6 e_above_hull is 0.0085184749999998 and spacegroup is 148. Generate the CIF file for this compound. |
# generated using pymatgen
data_RbNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76399944
_cell_length_b 6.76399944
_cell_length_c 6.76399903
_cell_angle_alpha 54.15721447
_cell_angle_beta 54.15721447
_cell_angle_gamma 54.15721353
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNO3
_chemical_formula_sum 'Rb2 N2 O6'
_cell_volume 188.97813054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Rb Rb1 1 0.50000000 0.50000000 0.50000000 1
N N2 1 0.75000000 0.75000000 0.75000000 1
N N3 1 0.25000000 0.25000000 0.25000000 1
O O4 1 0.75000000 0.95606300 0.54393700 1
O O5 1 0.95606300 0.54393700 0.75000000 1
O O6 1 0.04393700 0.45606300 0.25000000 1
O O7 1 0.25000000 0.04393700 0.45606300 1
O O8 1 0.45606300 0.25000000 0.04393700 1
O O9 1 0.54393700 0.75000000 0.95606300 1
| null | Description: formula is RbNO3 e_above_hull is 0.0231345850000002 and spacegroup is 167. Generate the CIF file for this compound. |
# generated using pymatgen
data_VAgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46345384
_cell_length_b 9.46345384
_cell_length_c 8.14726611
_cell_angle_alpha 75.11920912
_cell_angle_beta 75.11920912
_cell_angle_gamma 22.05378371
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAgO3
_chemical_formula_sum 'V4 Ag4 O12'
_cell_volume 264.42116321
_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
V V0 1 0.32326300 0.32326300 0.56158400 1
V V1 1 0.87486900 0.87486900 0.23011800 1
V V2 1 0.67762100 0.67762100 0.43508100 1
V V3 1 0.13021100 0.13021100 0.76699000 1
Ag Ag4 1 0.25162100 0.25162100 0.04020900 1
Ag Ag5 1 0.00021300 0.00021300 0.50230200 1
Ag Ag6 1 0.45137400 0.45137400 0.86341800 1
Ag Ag7 1 0.55181100 0.55181100 0.13195000 1
O O8 1 0.65167500 0.65167500 0.70430800 1
O O9 1 0.73805100 0.73805100 0.23412300 1
O O10 1 0.40895300 0.40895300 0.59850200 1
O O11 1 0.12243700 0.12243700 0.98217000 1
O O12 1 0.35148200 0.35148200 0.28859500 1
O O13 1 0.88139700 0.88139700 0.01569600 1
O O14 1 0.81410500 0.81410500 0.49274700 1
O O15 1 0.26135700 0.26135700 0.75653500 1
O O16 1 0.18881300 0.18881300 0.49759300 1
O O17 1 0.96677100 0.96677100 0.23791700 1
O O18 1 0.03779300 0.03779300 0.76118000 1
O O19 1 0.59139300 0.59139300 0.40168100 1
| null | Description: formula is VAgO3 e_above_hull is 0.0024027044999996 and spacegroup is 8. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaCo2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99683356
_cell_length_b 5.88731488
_cell_length_c 5.17598500
_cell_angle_alpha 89.99981502
_cell_angle_beta 90.00028587
_cell_angle_gamma 119.68786280
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCo2O3
_chemical_formula_sum 'Na2 Co4 O6'
_cell_volume 158.75240470
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.32712700 0.32847900 0.99351200 1
Na Na1 1 0.67287700 0.67151900 0.49351300 1
Co Co2 1 0.32689200 0.98839800 0.51750300 1
Co Co3 1 0.00430400 0.67342100 0.00605300 1
Co Co4 1 0.99569200 0.32657800 0.50605200 1
Co Co5 1 0.67310800 0.01160200 0.01750300 1
O O6 1 0.04324500 0.65670800 0.38029600 1
O O7 1 0.32932900 0.93713900 0.90038600 1
O O8 1 0.27706300 0.29179900 0.46314800 1
O O9 1 0.72293900 0.70820000 0.96314900 1
O O10 1 0.67067100 0.06286300 0.40038600 1
O O11 1 0.95675500 0.34329400 0.88029600 1
| null | Description: formula is NaCo2O3 e_above_hull is 0.0678538262499994 and spacegroup is 4. Generate the CIF file for this compound. |
# generated using pymatgen
data_PrSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26714335
_cell_length_b 4.26714335
_cell_length_c 4.26714335
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSe
_chemical_formula_sum 'Pr1 Se1'
_cell_volume 54.94101783
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is PrSe e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr2ZnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70709560
_cell_length_b 5.70709560
_cell_length_c 5.70709560
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnWO6
_chemical_formula_sum 'Sr2 Zn1 W1 O6'
_cell_volume 131.44087599
_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 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
W W3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75896600 0.75896600 0.24103400 1
O O5 1 0.75896600 0.24103400 0.75896600 1
O O6 1 0.24103400 0.75896600 0.24103400 1
O O7 1 0.75896600 0.24103400 0.24103400 1
O O8 1 0.24103400 0.24103400 0.75896600 1
O O9 1 0.24103400 0.75896600 0.75896600 1
| null | Description: formula is Sr2ZnWO6 e_above_hull is 0.0195152707499994 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_ZrGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85806208
_cell_length_b 6.85806208
_cell_length_c 3.50414100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000073
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGaNi
_chemical_formula_sum 'Zr3 Ga3 Ni3'
_cell_volume 142.72992091
_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
Zr Zr0 1 0.40567900 0.00000000 0.50000000 1
Zr Zr1 1 0.00000000 0.40567900 0.50000000 1
Zr Zr2 1 0.59432100 0.59432100 0.50000000 1
Ga Ga3 1 0.74236700 0.00000000 0.00000000 1
Ga Ga4 1 0.00000000 0.74236700 0.00000000 1
Ga Ga5 1 0.25763300 0.25763300 0.00000000 1
Ni Ni6 1 0.33333300 0.66666700 0.00000000 1
Ni Ni7 1 0.66666700 0.33333300 0.00000000 1
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1
| null | Description: formula is ZrGaNi e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_TbCuPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82669990
_cell_length_b 6.82669990
_cell_length_c 10.26269700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.25153269
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCuPbS3
_chemical_formula_sum 'Tb2 Cu2 Pb2 S6'
_cell_volume 265.70804963
_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 0.99582700 0.00417300 0.49780200 1
Tb Tb1 1 0.00417300 0.99582700 0.99780200 1
Cu Cu2 1 0.46617100 0.53382900 0.24878300 1
Cu Cu3 1 0.53382900 0.46617100 0.74878300 1
Pb Pb4 1 0.74813000 0.25187000 0.22337400 1
Pb Pb5 1 0.25187000 0.74813000 0.72337400 1
S S6 1 0.07468400 0.92531600 0.25006600 1
S S7 1 0.92531600 0.07468400 0.75006600 1
S S8 1 0.36169900 0.63830100 0.43224600 1
S S9 1 0.63630100 0.36369900 0.56622800 1
S S10 1 0.36369900 0.63630100 0.06622800 1
S S11 1 0.63830100 0.36169900 0.93224600 1
| null | Description: formula is TbCuPbS3 e_above_hull is 0.0 and spacegroup is 36. Generate the CIF file for this compound. |
# generated using pymatgen
data_Nd2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87710900
_cell_length_b 7.87710900
_cell_length_c 3.88837500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2InPd2
_chemical_formula_sum 'Nd4 In2 Pd4'
_cell_volume 241.26918233
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.32490300 0.82490300 0.50000000 1
Nd Nd1 1 0.82490300 0.67509700 0.50000000 1
Nd Nd2 1 0.17509700 0.32490300 0.50000000 1
Nd Nd3 1 0.67509700 0.17509700 0.50000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Pd Pd6 1 0.37339200 0.12660800 0.00000000 1
Pd Pd7 1 0.87339200 0.37339200 0.00000000 1
Pd Pd8 1 0.12660800 0.62660800 0.00000000 1
Pd Pd9 1 0.62660800 0.87339200 0.00000000 1
| null | Description: formula is Nd2InPd2 e_above_hull is 0.0 and spacegroup is 127. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mn5NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02989933
_cell_length_b 5.02989933
_cell_length_c 9.71011407
_cell_angle_alpha 89.99660470
_cell_angle_beta 89.99660470
_cell_angle_gamma 120.06735070
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5NiO12
_chemical_formula_sum 'Mn5 Ni1 O12'
_cell_volume 212.60741351
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.16662100 0.83337900 0.50000000 1
Mn Mn1 1 0.33334700 0.66665300 0.00000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.66665300 0.33334700 0.00000000 1
Mn Mn4 1 0.83337900 0.16662100 0.50000000 1
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.00016100 0.67247000 0.90254800 1
O O7 1 0.32753000 0.99983900 0.09745200 1
O O8 1 0.16677100 0.50016300 0.59910000 1
O O9 1 0.49983700 0.83322900 0.40090000 1
O O10 1 0.32776900 0.32776900 0.90257800 1
O O11 1 0.16669700 0.16669700 0.40102400 1
O O12 1 0.67223100 0.67223100 0.09742200 1
O O13 1 0.83330300 0.83330300 0.59897600 1
O O14 1 0.50016300 0.16677100 0.59910000 1
O O15 1 0.83322900 0.49983700 0.40090000 1
O O16 1 0.99983900 0.32753000 0.09745200 1
O O17 1 0.67247000 0.00016100 0.90254800 1
| null | Description: formula is Mn5NiO12 e_above_hull is 0.0557956563888888 and spacegroup is 12. Generate the CIF file for this compound. |
# generated using pymatgen
data_NiCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64331670
_cell_length_b 5.64331670
_cell_length_c 5.64331665
_cell_angle_alpha 48.71225688
_cell_angle_beta 48.71225688
_cell_angle_gamma 48.71225055
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiCO3
_chemical_formula_sum 'Ni2 C2 O6'
_cell_volume 93.11067886
_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 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1
C C2 1 0.25000000 0.25000000 0.25000000 1
C C3 1 0.75000000 0.75000000 0.75000000 1
O O4 1 0.52846900 0.97153100 0.25000000 1
O O5 1 0.97153100 0.25000000 0.52846900 1
O O6 1 0.75000000 0.47153100 0.02846900 1
O O7 1 0.47153100 0.02846900 0.75000000 1
O O8 1 0.02846900 0.75000000 0.47153100 1
O O9 1 0.25000000 0.52846900 0.97153100 1
| null | Description: formula is NiCO3 e_above_hull is 0.0 and spacegroup is 167. Generate the CIF file for this compound. |
# generated using pymatgen
data_V5P3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84816984
_cell_length_b 6.84816984
_cell_length_c 5.12748800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999842
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5P3N
_chemical_formula_sum 'V10 P6 N2'
_cell_volume 208.24967680
_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 0.76868300 0.76868300 0.25000000 1
V V1 1 0.76868300 0.00000000 0.75000000 1
V V2 1 0.00000000 0.23131700 0.25000000 1
V V3 1 0.00000000 0.76868300 0.75000000 1
V V4 1 0.23131700 0.23131700 0.75000000 1
V V5 1 0.23131700 0.00000000 0.25000000 1
V V6 1 0.33333300 0.66666700 0.50000000 1
V V7 1 0.66666700 0.33333300 0.00000000 1
V V8 1 0.66666700 0.33333300 0.50000000 1
V V9 1 0.33333300 0.66666700 0.00000000 1
P P10 1 0.00000000 0.59535700 0.25000000 1
P P11 1 0.00000000 0.40464300 0.75000000 1
P P12 1 0.59535700 0.59535700 0.75000000 1
P P13 1 0.59535700 0.00000000 0.25000000 1
P P14 1 0.40464300 0.40464300 0.25000000 1
P P15 1 0.40464300 0.00000000 0.75000000 1
N N16 1 0.00000000 0.00000000 0.00000000 1
N N17 1 0.00000000 0.00000000 0.50000000 1
| null | Description: formula is V5P3N e_above_hull is 0.0667825822222294 and spacegroup is 193. Generate the CIF file for this compound. |
# generated using pymatgen
data_YbNiH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47045300
_cell_length_b 3.47045300
_cell_length_c 3.47045300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNiH3
_chemical_formula_sum 'Yb1 Ni1 H3'
_cell_volume 41.79828872
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
H H2 1 0.00000000 0.00000000 0.50000000 1
H H3 1 0.00000000 0.50000000 0.00000000 1
H H4 1 0.50000000 0.00000000 0.00000000 1
| null | Description: formula is YbNiH3 e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_LuSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96552646
_cell_length_b 6.96552646
_cell_length_c 4.12248400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000439
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSiAg
_chemical_formula_sum 'Lu3 Si3 Ag3'
_cell_volume 173.21978058
_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
Lu Lu0 1 0.42091900 0.42091900 0.50000000 1
Lu Lu1 1 0.57908100 0.00000000 0.50000000 1
Lu Lu2 1 0.00000000 0.57908100 0.50000000 1
Si Si3 1 0.66666700 0.33333300 0.00000000 1
Si Si4 1 0.33333300 0.66666700 0.00000000 1
Si Si5 1 0.00000000 0.00000000 0.50000000 1
Ag Ag6 1 0.74906200 0.74906200 0.00000000 1
Ag Ag7 1 0.25093800 0.00000000 0.00000000 1
Ag Ag8 1 0.00000000 0.25093800 0.00000000 1
| null | Description: formula is LuSiAg e_above_hull is 0.0 and spacegroup is 189. Generate the CIF file for this compound. |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.93978167
_cell_length_b 11.93978167
_cell_length_c 11.93978189
_cell_angle_alpha 11.87106582
_cell_angle_beta 11.87106582
_cell_angle_gamma 11.87106933
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 62.60103621
_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
C C0 1 0.94924400 0.94924400 0.94924400 1
C C1 1 0.28253500 0.28253500 0.28253500 1
C C2 1 0.71746500 0.71746500 0.71746500 1
C C3 1 0.05075600 0.05075600 0.05075600 1
| null | Description: formula is C e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Rb2NaAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23203046
_cell_length_b 6.23203046
_cell_length_c 6.23203046
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaAsF6
_chemical_formula_sum 'Rb2 Na1 As1 F6'
_cell_volume 171.14873936
_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.76415500 0.23584500 0.23584500 1
F F5 1 0.23584500 0.23584500 0.76415500 1
F F6 1 0.23584500 0.76415500 0.76415500 1
F F7 1 0.23584500 0.76415500 0.23584500 1
F F8 1 0.76415500 0.23584500 0.76415500 1
F F9 1 0.76415500 0.76415500 0.23584500 1
| null | Description: formula is Rb2NaAsF6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_SmSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75742900
_cell_length_b 4.75742900
_cell_length_c 4.75742900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSn3
_chemical_formula_sum 'Sm1 Sn3'
_cell_volume 107.67551231
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.00000000 0.50000000 1
Sn Sn2 1 0.00000000 0.50000000 0.50000000 1
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is SmSn3 e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_CaSnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84345600
_cell_length_b 8.30690800
_cell_length_c 13.79083400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnS3
_chemical_formula_sum 'Ca4 Sn4 S12'
_cell_volume 440.30320340
_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 0.25000000 0.06185700 0.18109300 1
Ca Ca1 1 0.25000000 0.56185700 0.31890700 1
Ca Ca2 1 0.75000000 0.93814300 0.81890700 1
Ca Ca3 1 0.75000000 0.43814300 0.68109300 1
Sn Sn4 1 0.25000000 0.32143400 0.94434900 1
Sn Sn5 1 0.25000000 0.82143400 0.55565100 1
Sn Sn6 1 0.75000000 0.67856600 0.05565100 1
Sn Sn7 1 0.75000000 0.17856600 0.44434900 1
S S8 1 0.25000000 0.48234200 0.10868000 1
S S9 1 0.25000000 0.98234200 0.39132000 1
S S10 1 0.75000000 0.51765800 0.89132000 1
S S11 1 0.75000000 0.01765800 0.60868000 1
S S12 1 0.25000000 0.35731600 0.51020300 1
S S13 1 0.25000000 0.85731600 0.98979700 1
S S14 1 0.75000000 0.64268400 0.48979700 1
S S15 1 0.75000000 0.14268400 0.01020300 1
S S16 1 0.25000000 0.19831100 0.78062600 1
S S17 1 0.25000000 0.69831100 0.71937400 1
S S18 1 0.75000000 0.80168900 0.21937400 1
S S19 1 0.75000000 0.30168900 0.28062600 1
| null | Description: formula is CaSnS3 e_above_hull is 0.0738377317499976 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_PrGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01288026
_cell_length_b 9.01288026
_cell_length_c 4.22126800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.92762320
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGa2Ni
_chemical_formula_sum 'Pr2 Ga4 Ni2'
_cell_volume 156.06011244
_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 0.64222700 0.35777300 0.50000000 1
Pr Pr1 1 0.35777300 0.64222700 0.50000000 1
Ga Ga2 1 0.79057800 0.20942200 0.00000000 1
Ga Ga3 1 0.20942200 0.79057800 0.00000000 1
Ga Ga4 1 0.00000000 0.00000000 0.50000000 1
Ga Ga5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.92791200 0.07208800 0.00000000 1
Ni Ni7 1 0.07208800 0.92791200 0.00000000 1
| null | Description: formula is PrGa2Ni e_above_hull is 0.0 and spacegroup is 65. Generate the CIF file for this compound. |
# generated using pymatgen
data_EuCu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09129027
_cell_length_b 6.09129027
_cell_length_c 10.50652300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.07323532
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCu2SnS4
_chemical_formula_sum 'Eu2 Cu4 Sn2 S8'
_cell_volume 350.16005875
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.47791700 0.47791700 0.50000000 1
Eu Eu1 1 0.47791700 0.47791700 0.00000000 1
Cu Cu2 1 0.85278600 0.28116200 0.87395700 1
Cu Cu3 1 0.28116200 0.85278600 0.37395700 1
Cu Cu4 1 0.28116200 0.85278600 0.12604300 1
Cu Cu5 1 0.85278600 0.28116200 0.62604300 1
Sn Sn6 1 0.90514000 0.20878700 0.25000000 1
Sn Sn7 1 0.20878700 0.90514000 0.75000000 1
S S8 1 0.48416400 0.96633600 0.93205500 1
S S9 1 0.96633600 0.48416400 0.06794500 1
S S10 1 0.78701900 0.58633600 0.75000000 1
S S11 1 0.96633600 0.48416400 0.43205500 1
S S12 1 0.17684100 0.29428600 0.75000000 1
S S13 1 0.48416400 0.96633600 0.56794500 1
S S14 1 0.58633600 0.78701900 0.25000000 1
S S15 1 0.29428600 0.17684100 0.25000000 1
| null | Description: formula is EuCu2SnS4 e_above_hull is 0.0332140031250007 and spacegroup is 40. Generate the CIF file for this compound. |
# generated using pymatgen
data_NbRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91068300
_cell_length_b 3.91068300
_cell_length_c 3.91068300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbRh3
_chemical_formula_sum 'Nb1 Rh3'
_cell_volume 59.80780179
_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
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
| null | Description: formula is NbRh3 e_above_hull is 0.0084126687499992 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_ScAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03337000
_cell_length_b 6.77933500
_cell_length_c 13.32838600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAgSe2
_chemical_formula_sum 'Sc4 Ag4 Se8'
_cell_volume 364.44560772
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.27415900 0.71017800 0.62882000 1
Sc Sc1 1 0.77415900 0.78982200 0.37118000 1
Sc Sc2 1 0.72584100 0.21017800 0.87118000 1
Sc Sc3 1 0.22584100 0.28982200 0.12882000 1
Ag Ag4 1 0.50177100 0.70521300 0.87640600 1
Ag Ag5 1 0.00177100 0.79478700 0.12359400 1
Ag Ag6 1 0.49822900 0.20521300 0.62359400 1
Ag Ag7 1 0.99822900 0.29478700 0.37640600 1
Se Se8 1 0.78106200 0.91051100 0.72655100 1
Se Se9 1 0.28106200 0.58948900 0.27344900 1
Se Se10 1 0.21893800 0.41051100 0.77344900 1
Se Se11 1 0.71893800 0.08948900 0.22655100 1
Se Se12 1 0.76851300 0.52574900 0.52873700 1
Se Se13 1 0.26851300 0.97425100 0.47126300 1
Se Se14 1 0.23148700 0.02574900 0.97126300 1
Se Se15 1 0.73148700 0.47425100 0.02873700 1
| null | Description: formula is ScAgSe2 e_above_hull is 0.0185834871874996 and spacegroup is 19. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cs2LiTbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52807800
_cell_length_b 7.52807800
_cell_length_c 7.52807800
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiTbCl6
_chemical_formula_sum 'Cs2 Li1 Tb1 Cl6'
_cell_volume 301.67361823
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Tb Tb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75005900 0.24994100 0.24994100 1
Cl Cl5 1 0.24994100 0.24994100 0.75005900 1
Cl Cl6 1 0.24994100 0.75005900 0.75005900 1
Cl Cl7 1 0.24994100 0.75005900 0.24994100 1
Cl Cl8 1 0.75005900 0.24994100 0.75005900 1
Cl Cl9 1 0.75005900 0.75005900 0.24994100 1
| null | Description: formula is Cs2LiTbCl6 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_K2PAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18373149
_cell_length_b 6.18373149
_cell_length_c 6.35637900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.34486606
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PAu
_chemical_formula_sum 'K4 P2 Au2'
_cell_volume 233.23546055
_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 0.31887600 0.97163900 0.75000000 1
K K1 1 0.68112400 0.02836100 0.25000000 1
K K2 1 0.02836100 0.68112400 0.25000000 1
K K3 1 0.97163900 0.31887600 0.75000000 1
P P4 1 0.25298300 0.25298300 0.25000000 1
P P5 1 0.74701700 0.74701700 0.75000000 1
Au Au6 1 0.50000000 0.50000000 0.50000000 1
Au Au7 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is K2PAu e_above_hull is 0.0 and spacegroup is 63. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41008429
_cell_length_b 5.41008429
_cell_length_c 5.41008429
_cell_angle_alpha 129.16323661
_cell_angle_beta 129.16323661
_cell_angle_gamma 74.74806062
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHg3
_chemical_formula_sum 'Li1 Hg3'
_cell_volume 92.73413017
_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
Hg Hg1 1 0.75000000 0.25000000 0.50000000 1
Hg Hg2 1 0.25000000 0.75000000 0.50000000 1
Hg Hg3 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is LiHg3 e_above_hull is 0.0104333024999999 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Pm2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52225609
_cell_length_b 7.52225609
_cell_length_c 7.52225624
_cell_angle_alpha 56.65517785
_cell_angle_beta 56.65517785
_cell_angle_gamma 56.65518339
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2S3
_chemical_formula_sum 'Pm4 S6'
_cell_volume 277.72291899
_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
Pm Pm0 1 0.85303900 0.85303900 0.85303900 1
Pm Pm1 1 0.64696100 0.64696100 0.64696100 1
Pm Pm2 1 0.35303900 0.35303900 0.35303900 1
Pm Pm3 1 0.14696100 0.14696100 0.14696100 1
S S4 1 0.95363800 0.25000000 0.54636200 1
S S5 1 0.25000000 0.54636200 0.95363800 1
S S6 1 0.54636200 0.95363800 0.25000000 1
S S7 1 0.45363800 0.04636200 0.75000000 1
S S8 1 0.75000000 0.45363800 0.04636200 1
S S9 1 0.04636200 0.75000000 0.45363800 1
| null | Description: formula is Pm2S3 e_above_hull is 0.0 and spacegroup is 167. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2PmSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61813277
_cell_length_b 4.61813277
_cell_length_c 4.61813277
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PmSi
_chemical_formula_sum 'Li2 Pm1 Si1'
_cell_volume 69.64408658
_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
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Li2PmSi e_above_hull is 0.0034058681060593 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_CaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86312388
_cell_length_b 7.86312388
_cell_length_c 6.19999400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999900
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYb3
_chemical_formula_sum 'Ca2 Yb6'
_cell_volume 331.98016855
_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 0.33333300 0.66666700 0.75000000 1
Ca Ca1 1 0.66666700 0.33333300 0.25000000 1
Yb Yb2 1 0.16649100 0.33298200 0.25000000 1
Yb Yb3 1 0.66701800 0.83350900 0.25000000 1
Yb Yb4 1 0.16649100 0.83350900 0.25000000 1
Yb Yb5 1 0.83350900 0.66701800 0.75000000 1
Yb Yb6 1 0.33298200 0.16649100 0.75000000 1
Yb Yb7 1 0.83350900 0.16649100 0.75000000 1
| null | Description: formula is CaYb3 e_above_hull is 0.0395157137500001 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaHfS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00103100
_cell_length_b 7.09531800
_cell_length_c 10.01967700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHfS3
_chemical_formula_sum 'Ba4 Hf4 S12'
_cell_volume 497.72285868
_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 0.48829300 0.54729700 0.25000000 1
Ba Ba1 1 0.01170700 0.04729700 0.25000000 1
Ba Ba2 1 0.51170700 0.45270300 0.75000000 1
Ba Ba3 1 0.98829300 0.95270300 0.75000000 1
Hf Hf4 1 0.00000000 0.50000000 0.00000000 1
Hf Hf5 1 0.50000000 0.00000000 0.50000000 1
Hf Hf6 1 0.00000000 0.50000000 0.50000000 1
Hf Hf7 1 0.50000000 0.00000000 0.00000000 1
S S8 1 0.94405000 0.49917400 0.25000000 1
S S9 1 0.55595000 0.99917400 0.25000000 1
S S10 1 0.05595000 0.50082600 0.75000000 1
S S11 1 0.44405000 0.00082600 0.75000000 1
S S12 1 0.71103500 0.71104300 0.97108900 1
S S13 1 0.78896500 0.21104300 0.52891100 1
S S14 1 0.28896500 0.28895700 0.47108900 1
S S15 1 0.21103500 0.78895700 0.02891100 1
S S16 1 0.28896500 0.28895700 0.02891100 1
S S17 1 0.21103500 0.78895700 0.47108900 1
S S18 1 0.71103500 0.71104300 0.52891100 1
S S19 1 0.78896500 0.21104300 0.97108900 1
| null | Description: formula is BaHfS3 e_above_hull is 0.0 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_KP(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56384323
_cell_length_b 6.44058874
_cell_length_c 6.40535558
_cell_angle_alpha 72.14487472
_cell_angle_beta 54.14328292
_cell_angle_gamma 53.71184236
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP(HO2)2
_chemical_formula_sum 'K2 P2 H4 O8'
_cell_volume 203.46976245
_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 0.75457000 0.74543000 0.74543000 1
K K1 1 0.50457000 0.49543000 0.49543000 1
P P2 1 0.23503500 0.26496500 0.26496500 1
P P3 1 0.98503500 0.01496500 0.01496500 1
H H4 1 0.97380400 0.65911600 0.10310300 1
H H5 1 0.26397700 0.10310300 0.65911600 1
H H6 1 0.14689700 0.98602300 0.27619600 1
H H7 1 0.59088400 0.27619600 0.98602300 1
O O8 1 0.78419600 0.27861600 0.98160400 1
O O9 1 0.95558300 0.98160400 0.27861600 1
O O10 1 0.26839600 0.29441700 0.46580400 1
O O11 1 0.97138400 0.46580400 0.29441700 1
O O12 1 0.26605900 0.96238200 0.79788500 1
O O13 1 0.97367500 0.79788500 0.96238200 1
O O14 1 0.45211500 0.27632500 0.98394100 1
O O15 1 0.28761800 0.98394100 0.27632500 1
| null | Description: formula is KP(HO2)2 e_above_hull is 0.0 and spacegroup is 43. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba2HfS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67590223
_cell_length_b 8.67590223
_cell_length_c 8.67590223
_cell_angle_alpha 146.73464282
_cell_angle_beta 146.73464282
_cell_angle_gamma 47.75684814
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2HfS4
_chemical_formula_sum 'Ba2 Hf1 S4'
_cell_volume 195.69890249
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.35781300 0.35781300 0.00000000 1
Ba Ba1 1 0.64218700 0.64218700 0.00000000 1
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.50000000 0.00000000 0.50000000 1
S S4 1 0.00000000 0.50000000 0.50000000 1
S S5 1 0.83818200 0.83818200 0.00000000 1
S S6 1 0.16181800 0.16181800 0.00000000 1
| null | Description: formula is Ba2HfS4 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88677586
_cell_length_b 4.88677586
_cell_length_c 9.86969500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999814
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnPb
_chemical_formula_sum 'Ba2 Zn2 Pb2'
_cell_volume 204.11701661
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1
Zn Zn2 1 0.33333300 0.66666700 0.75000000 1
Zn Zn3 1 0.66666700 0.33333300 0.25000000 1
Pb Pb4 1 0.33333300 0.66666700 0.25000000 1
Pb Pb5 1 0.66666700 0.33333300 0.75000000 1
| null | Description: formula is BaZnPb e_above_hull is 0.0203450681410273 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_Zr2MnFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02616111
_cell_length_b 5.02616111
_cell_length_c 5.02616109
_cell_angle_alpha 59.33005224
_cell_angle_beta 59.33005224
_cell_angle_gamma 59.33006137
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2MnFe3
_chemical_formula_sum 'Zr2 Mn1 Fe3'
_cell_volume 88.41365479
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.12458200 0.12458200 0.12458200 1
Zr Zr1 1 0.87541800 0.87541800 0.87541800 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.50000000 0.00000000 0.50000000 1
Fe Fe4 1 0.00000000 0.50000000 0.50000000 1
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1
| null | Description: formula is Zr2MnFe3 e_above_hull is 0.0012247162500003 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_MgZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80483679
_cell_length_b 5.80483679
_cell_length_c 5.80483706
_cell_angle_alpha 30.62388298
_cell_angle_beta 30.62388298
_cell_angle_gamma 30.62388483
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZr
_chemical_formula_sum 'Mg1 Zr1'
_cell_volume 45.00084111
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Zr Zr1 1 0.50000000 0.50000000 0.50000000 1
| null | Description: formula is MgZr e_above_hull is 0.0673780320469701 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Mn5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53843660
_cell_length_b 5.79992512
_cell_length_c 9.33213732
_cell_angle_alpha 107.43100986
_cell_angle_beta 90.25807225
_cell_angle_gamma 64.58771390
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5OF11
_chemical_formula_sum 'Mn5 O1 F11'
_cell_volume 255.64249980
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.99537300 0.98579300 0.32996300 1
Mn Mn1 1 0.47472800 0.05422700 0.16146000 1
Mn Mn2 1 0.76659900 0.43526300 0.07141700 1
Mn Mn3 1 0.00598400 0.98002400 0.66487900 1
Mn Mn4 1 0.50578300 0.01310700 0.84078300 1
O O5 1 0.54191100 0.22189300 0.03330400 1
F F6 1 0.04975200 0.21868700 0.19463700 1
F F7 1 0.02986200 0.19397900 0.55596300 1
F F8 1 0.05481200 0.21450300 0.86894400 1
F F9 1 0.58771400 0.22247100 0.74189500 1
F F10 1 0.57641800 0.24387000 0.33318300 1
F F11 1 0.42515500 0.80888200 0.66569100 1
F F12 1 0.49231400 0.78442700 0.96377100 1
F F13 1 0.42854400 0.80203000 0.24883500 1
F F14 1 0.89877100 0.73963600 0.14112600 1
F F15 1 0.98994800 0.75845200 0.46984000 1
F F16 1 0.94009600 0.77781900 0.76804400 1
| null | Description: formula is Mn5OF11 e_above_hull is 0.06738256625 and spacegroup is 1. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaSr2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37100973
_cell_length_b 8.37100973
_cell_length_c 7.64038500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999784
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2I6
_chemical_formula_sum 'Ba1 Sr2 I6'
_cell_volume 463.66207832
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.33333300 0.66666700 0.50000000 1
Sr Sr2 1 0.66666700 0.33333300 0.50000000 1
I I3 1 0.00000000 0.65411200 0.74184800 1
I I4 1 0.00000000 0.34588800 0.25815200 1
I I5 1 0.34588800 0.34588800 0.74184800 1
I I6 1 0.65411200 0.65411200 0.25815200 1
I I7 1 0.34588800 0.00000000 0.25815200 1
I I8 1 0.65411200 0.00000000 0.74184800 1
| null | Description: formula is BaSr2I6 e_above_hull is 0.0142993002777775 and spacegroup is 162. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li2MnFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96026829
_cell_length_b 5.96026829
_cell_length_c 5.96026829
_cell_angle_alpha 119.12867940
_cell_angle_beta 118.52814008
_cell_angle_gamma 92.04228164
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnFeO4
_chemical_formula_sum 'Li4 Mn2 Fe2 O8'
_cell_volume 152.26257964
_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 0.50000000 0.50000000 0.00000000 1
Li Li1 1 0.50000000 0.00000000 0.00000000 1
Li Li2 1 0.00000000 0.50000000 0.50000000 1
Li Li3 1 0.50000000 0.50000000 0.50000000 1
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.75774600 0.76251800 0.50477200 1
O O9 1 0.22133700 0.23571700 0.98562000 1
O O10 1 0.75774600 0.25297400 0.99522800 1
O O11 1 0.75009800 0.23571700 0.51438000 1
O O12 1 0.24990200 0.76428300 0.48562000 1
O O13 1 0.24225400 0.74702600 0.00477200 1
O O14 1 0.77866300 0.76428300 0.01438000 1
O O15 1 0.24225400 0.23748200 0.49522800 1
| null | Description: formula is Li2MnFeO4 e_above_hull is 0.0312405540624993 and spacegroup is 74. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ba2PrRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10326490
_cell_length_b 6.10326490
_cell_length_c 6.10326490
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrRuO6
_chemical_formula_sum 'Ba2 Pr1 Ru1 O6'
_cell_volume 160.75765516
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.72947800 0.72947800 0.27052300 1
O O5 1 0.72947700 0.27052200 0.72947800 1
O O6 1 0.27052200 0.72947800 0.27052300 1
O O7 1 0.72947800 0.27052200 0.27052200 1
O O8 1 0.27052200 0.27052200 0.72947800 1
O O9 1 0.27052200 0.72947800 0.72947800 1
| null | Description: formula is Ba2PrRuO6 e_above_hull is 0.0049146980000003 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ni6Ge2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16668263
_cell_length_b 6.16668263
_cell_length_c 3.19795900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000679
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6Ge2P
_chemical_formula_sum 'Ni6 Ge2 P1'
_cell_volume 105.31899100
_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 0.74809600 0.00000000 0.00000000 1
Ni Ni1 1 0.00000000 0.74809600 0.00000000 1
Ni Ni2 1 0.25190400 0.25190400 0.00000000 1
Ni Ni3 1 0.38873200 0.00000000 0.50000000 1
Ni Ni4 1 0.00000000 0.38873200 0.50000000 1
Ni Ni5 1 0.61126800 0.61126800 0.50000000 1
Ge Ge6 1 0.33333300 0.66666700 0.00000000 1
Ge Ge7 1 0.66666700 0.33333300 0.00000000 1
P P8 1 0.00000000 0.00000000 0.50000000 1
| null | Description: formula is Ni6Ge2P e_above_hull is 0.0 and spacegroup is 189. 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 6.57844840
_cell_length_b 6.57844840
_cell_length_c 6.57844840
_cell_angle_alpha 133.05512002
_cell_angle_beta 133.05512002
_cell_angle_gamma 68.56759844
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(GaS2)2
_chemical_formula_sum 'Zn1 Ga2 S4'
_cell_volume 149.27384806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.00000000 1
Ga Ga1 1 0.75000000 0.25000000 0.50000000 1
Ga Ga2 1 0.25000000 0.75000000 0.50000000 1
S S3 1 0.64079100 0.64079100 0.52559200 1
S S4 1 0.88480100 0.35920900 0.00000000 1
S S5 1 0.11519900 0.11519900 0.47440800 1
S S6 1 0.35920900 0.88480100 0.00000000 1
| null | Description: formula is Zn(GaS2)2 e_above_hull is 0.0085771699999996 and spacegroup is 121. Generate the CIF file for this compound. |
# generated using pymatgen
data_PrGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50864100
_cell_length_b 5.60953700
_cell_length_c 7.83722100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGaO3
_chemical_formula_sum 'Pr4 Ga4 O12'
_cell_volume 242.17738232
_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
Pr Pr0 1 0.01158900 0.95365400 0.75000000 1
Pr Pr1 1 0.51158900 0.54634600 0.25000000 1
Pr Pr2 1 0.48841100 0.45365400 0.75000000 1
Pr Pr3 1 0.98841100 0.04634600 0.25000000 1
Ga Ga4 1 0.50000000 0.00000000 0.50000000 1
Ga Ga5 1 0.00000000 0.50000000 0.50000000 1
Ga Ga6 1 0.00000000 0.50000000 0.00000000 1
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.71195600 0.28944600 0.45562900 1
O O9 1 0.21195600 0.21055400 0.54437100 1
O O10 1 0.78804400 0.78944600 0.04437100 1
O O11 1 0.28804400 0.71055400 0.95562900 1
O O12 1 0.28804400 0.71055400 0.54437100 1
O O13 1 0.78804400 0.78944600 0.45562900 1
O O14 1 0.21195600 0.21055400 0.95562900 1
O O15 1 0.71195600 0.28944600 0.04437100 1
O O16 1 0.08243100 0.48047700 0.25000000 1
O O17 1 0.58243100 0.01952300 0.75000000 1
O O18 1 0.41756900 0.98047700 0.25000000 1
O O19 1 0.91756900 0.51952300 0.75000000 1
| null | Description: formula is PrGaO3 e_above_hull is 0.0292606008571478 and spacegroup is 62. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sm12Co6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54676487
_cell_length_b 8.54676487
_cell_length_c 8.54676487
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm12Co6Pb
_chemical_formula_sum 'Sm12 Co6 Pb1'
_cell_volume 480.59957058
_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 0.80669900 0.69333400 0.50003300 1
Sm Sm1 1 0.19330100 0.30666600 0.49996700 1
Sm Sm2 1 0.19330100 0.69333400 0.88663600 1
Sm Sm3 1 0.80669900 0.30666600 0.11336400 1
Sm Sm4 1 0.69333400 0.50003300 0.80669900 1
Sm Sm5 1 0.30666600 0.49996700 0.19330100 1
Sm Sm6 1 0.69333400 0.88663600 0.19330100 1
Sm Sm7 1 0.30666600 0.11336400 0.80669900 1
Sm Sm8 1 0.50003300 0.80669900 0.69333400 1
Sm Sm9 1 0.49996700 0.19330100 0.30666600 1
Sm Sm10 1 0.11336400 0.80669900 0.30666600 1
Sm Sm11 1 0.88663600 0.19330100 0.69333400 1
Co Co12 1 0.88784700 0.38784700 0.50000000 1
Co Co13 1 0.11215300 0.61215300 0.50000000 1
Co Co14 1 0.38784700 0.50000000 0.88784700 1
Co Co15 1 0.61215300 0.50000000 0.11215300 1
Co Co16 1 0.50000000 0.88784700 0.38784700 1
Co Co17 1 0.50000000 0.11215300 0.61215300 1
Pb Pb18 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Sm12Co6Pb e_above_hull is 0.0 and spacegroup is 204. Generate the CIF file for this compound. |
# generated using pymatgen
data_TmAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63995773
_cell_length_b 6.63995773
_cell_length_c 15.09668400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999734
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAg(PSe3)2
_chemical_formula_sum 'Tm2 Ag2 P4 Se12'
_cell_volume 576.42503905
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.75000000 1
Tm Tm1 1 0.00000000 0.00000000 0.25000000 1
Ag Ag2 1 0.33333300 0.66666700 0.75000000 1
Ag Ag3 1 0.66666700 0.33333300 0.25000000 1
P P4 1 0.66666700 0.33333300 0.67471700 1
P P5 1 0.66666700 0.33333300 0.82528300 1
P P6 1 0.33333300 0.66666700 0.32528300 1
P P7 1 0.33333300 0.66666700 0.17471700 1
Se Se8 1 0.02218300 0.34224600 0.13067800 1
Se Se9 1 0.65775400 0.67993600 0.13067800 1
Se Se10 1 0.32006400 0.97781700 0.13067800 1
Se Se11 1 0.65775400 0.97781700 0.36932200 1
Se Se12 1 0.32006400 0.34224600 0.36932200 1
Se Se13 1 0.02218300 0.67993600 0.36932200 1
Se Se14 1 0.97781700 0.65775400 0.86932200 1
Se Se15 1 0.34224600 0.32006400 0.86932200 1
Se Se16 1 0.67993600 0.02218300 0.86932200 1
Se Se17 1 0.34224600 0.02218300 0.63067800 1
Se Se18 1 0.67993600 0.65775400 0.63067800 1
Se Se19 1 0.97781700 0.32006400 0.63067800 1
| null | Description: formula is TmAg(PSe3)2 e_above_hull is 0.0 and spacegroup is 163. Generate the CIF file for this compound. |
# generated using pymatgen
data_YbTmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74468650
_cell_length_b 4.74468650
_cell_length_c 4.74468650
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTmRh2
_chemical_formula_sum 'Yb1 Tm1 Rh2'
_cell_volume 75.52792775
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 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 YbTmRh2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_K3Ge4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19527700
_cell_length_b 6.71184600
_cell_length_c 12.17578200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Ge4Au
_chemical_formula_sum 'K6 Ge8 Au2'
_cell_volume 506.29026414
_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 0.42165200 0.50000000 0.50000000 1
K K1 1 0.57834800 0.00000000 0.00000000 1
K K2 1 0.16880600 0.00000000 0.23720700 1
K K3 1 0.16880600 0.00000000 0.76279300 1
K K4 1 0.83119400 0.50000000 0.26279300 1
K K5 1 0.83119400 0.50000000 0.73720700 1
Ge Ge6 1 0.94227700 0.20736300 0.50000000 1
Ge Ge7 1 0.67274100 0.00000000 0.61445200 1
Ge Ge8 1 0.32725900 0.50000000 0.11445200 1
Ge Ge9 1 0.32725900 0.50000000 0.88554800 1
Ge Ge10 1 0.05772300 0.70736300 0.00000000 1
Ge Ge11 1 0.05772300 0.29263700 0.00000000 1
Ge Ge12 1 0.67274100 0.00000000 0.38554800 1
Ge Ge13 1 0.94227700 0.79263700 0.50000000 1
Au Au14 1 0.69082000 0.50000000 0.00000000 1
Au Au15 1 0.30918000 0.00000000 0.50000000 1
| null | Description: formula is K3Ge4Au e_above_hull is 0.0 and spacegroup is 59. Generate the CIF file for this compound. |
# generated using pymatgen
data_TmAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22258500
_cell_length_b 4.22258500
_cell_length_c 4.22258500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAl3
_chemical_formula_sum 'Tm1 Al3'
_cell_volume 75.28963676
_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 0.50000000 0.50000000 1
Al Al2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.50000000 1
| null | Description: formula is TmAl3 e_above_hull is 0.0 and spacegroup is 221. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li3In2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62637555
_cell_length_b 5.62637555
_cell_length_c 5.62637559
_cell_angle_alpha 49.98935394
_cell_angle_beta 49.98935394
_cell_angle_gamma 49.98934713
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3In2
_chemical_formula_sum 'Li3 In2'
_cell_volume 96.15333811
_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 0.59622400 0.59622400 0.59622400 1
Li Li1 1 0.40377600 0.40377600 0.40377600 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.20888700 0.20888700 0.20888700 1
In In4 1 0.79111300 0.79111300 0.79111300 1
| null | Description: formula is Li3In2 e_above_hull is 0.0 and spacegroup is 166. Generate the CIF file for this compound. |
# generated using pymatgen
data_Sr2MnZn2(AsO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19946301
_cell_length_b 4.19946301
_cell_length_c 9.89006274
_cell_angle_alpha 102.26041709
_cell_angle_beta 102.26041709
_cell_angle_gamma 90.00671257
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnZn2(AsO)2
_chemical_formula_sum 'Sr2 Mn1 Zn2 As2 O2'
_cell_volume 166.36405396
_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 0.58652300 0.58652200 0.17304300 1
Sr Sr1 1 0.41347900 0.41347800 0.82695600 1
Mn Mn2 1 0.99999500 0.00000100 0.00000400 1
Zn Zn3 1 0.74999300 0.25000800 0.49999900 1
Zn Zn4 1 0.25000800 0.74999200 0.49999900 1
As As5 1 0.16862700 0.16862600 0.33743500 1
As As6 1 0.83137400 0.83137300 0.66256400 1
O O7 1 0.50000200 0.00000000 0.00000000 1
O O8 1 0.00000000 0.50000000 0.00000000 1
| null | Description: formula is Sr2MnZn2(AsO)2 e_above_hull is 0.0 and spacegroup is 139. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ca2MnGaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37513370
_cell_length_b 5.61743900
_cell_length_c 8.44171964
_cell_angle_alpha 109.41055999
_cell_angle_beta 108.54649186
_cell_angle_gamma 90.29094591
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MnGaO5
_chemical_formula_sum 'Ca4 Mn2 Ga2 O10'
_cell_volume 226.16427569
_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 0.61030100 0.13848200 0.21866400 1
Ca Ca1 1 0.39248300 0.86143900 0.78074800 1
Ca Ca2 1 0.10671200 0.58235300 0.21778800 1
Ca Ca3 1 0.88821800 0.41810700 0.78257900 1
Mn Mn4 1 0.98669500 0.00055600 0.99981400 1
Mn Mn5 1 0.48476400 0.49979400 0.99993500 1
Ga Ga6 1 0.28099200 0.18512200 0.50466400 1
Ga Ga7 1 0.77597700 0.81547200 0.49519100 1
O O8 1 0.63143900 0.12731100 0.49929400 1
O O9 1 0.13213100 0.87270200 0.50050500 1
O O10 1 0.31642800 0.42914100 0.72401700 1
O O11 1 0.59154500 0.57066200 0.27674600 1
O O12 1 0.79560400 0.76961600 0.70275600 1
O O13 1 0.08816400 0.22963200 0.29748700 1
O O14 1 0.25104400 0.77514700 0.03309700 1
O O15 1 0.22788700 0.23668900 0.97310600 1
O O16 1 0.72392700 0.23255900 0.96604000 1
O O17 1 0.74769000 0.75522000 0.02757400 1
| null | Description: formula is Ca2MnGaO5 e_above_hull is 0.0148551552314737 and spacegroup is 5. Generate the CIF file for this compound. |
# generated using pymatgen
data_SmYZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11478761
_cell_length_b 5.11478761
_cell_length_c 5.11478761
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYZn2
_chemical_formula_sum 'Sm1 Y1 Zn2'
_cell_volume 94.61670382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Zn Zn3 1 0.25000000 0.25000000 0.25000000 1
| null | Description: formula is SmYZn2 e_above_hull is 0.0034416025000001 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Zn3CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36430647
_cell_length_b 3.36430647
_cell_length_c 11.02406700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000916
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3CdO4
_chemical_formula_sum 'Zn3 Cd1 O4'
_cell_volume 108.05964493
_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 0.66666700 0.33333300 0.25053800 1
Zn Zn1 1 0.00000000 0.00000000 0.01382600 1
Zn Zn2 1 0.00000000 0.00000000 0.48705800 1
Cd Cd3 1 0.66666700 0.33333300 0.75532000 1
O O4 1 0.66666700 0.33333300 0.95891100 1
O O5 1 0.66666700 0.33333300 0.43189500 1
O O6 1 0.00000000 0.00000000 0.66682000 1
O O7 1 0.00000000 0.00000000 0.19563200 1
| null | Description: formula is Zn3CdO4 e_above_hull is 0.0368621124999979 and spacegroup is 156. Generate the CIF file for this compound. |
# generated using pymatgen
data_GdGa2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98294707
_cell_length_b 4.13695832
_cell_length_c 9.21440826
_cell_angle_alpha 103.01970729
_cell_angle_beta 90.02326043
_cell_angle_gamma 89.99566359
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdGa2Co
_chemical_formula_sum 'Gd2 Ga4 Co2'
_cell_volume 147.92531894
_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 0.00153500 0.13846800 0.28192300 1
Gd Gd1 1 0.00200200 0.86088800 0.71774400 1
Ga Ga2 1 0.50244100 0.29202600 0.58286300 1
Ga Ga3 1 0.50286400 0.70810200 0.41691100 1
Ga Ga4 1 0.00176200 0.50063000 0.99998100 1
Ga Ga5 1 0.50103900 0.00335300 0.99980700 1
Co Co6 1 0.50169000 0.42878000 0.85015200 1
Co Co7 1 0.50213000 0.57926400 0.14979600 1
| null | Description: formula is GdGa2Co e_above_hull is 0.0 and spacegroup is 65. Generate the CIF file for this compound. |
# generated using pymatgen
data_K2PtSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48231099
_cell_length_b 6.48231099
_cell_length_c 6.48231099
_cell_angle_alpha 145.79812884
_cell_angle_beta 109.90186277
_cell_angle_gamma 80.35911218
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PtSe2
_chemical_formula_sum 'K2 Pt1 Se2'
_cell_volume 140.57555893
_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 0.29940800 0.79940800 0.50000000 1
K K1 1 0.70059200 0.20059200 0.50000000 1
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.78031500 0.50000000 0.28031500 1
Se Se4 1 0.21968500 0.50000000 0.71968500 1
| null | Description: formula is K2PtSe2 e_above_hull is 0.0 and spacegroup is 71. Generate the CIF file for this compound. |
# generated using pymatgen
data_BaWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90283400
_cell_length_b 4.19704300
_cell_length_c 7.84108152
_cell_angle_alpha 75.24747345
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaWO4
_chemical_formula_sum 'Ba2 W2 O8'
_cell_volume 187.85468076
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.82177100 0.32303800 1
Ba Ba1 1 0.75000000 0.17822900 0.67696200 1
W W2 1 0.75000000 0.35300300 0.17733800 1
W W3 1 0.25000000 0.64699700 0.82266200 1
O O4 1 0.47156200 0.68338000 0.64897300 1
O O5 1 0.52843800 0.31662000 0.35102700 1
O O6 1 0.02843800 0.68338000 0.64897300 1
O O7 1 0.25000000 0.08082400 0.83698300 1
O O8 1 0.97156200 0.31662000 0.35102700 1
O O9 1 0.50000000 0.50000000 0.00000000 1
O O10 1 0.75000000 0.91917600 0.16301700 1
O O11 1 0.00000000 0.50000000 0.00000000 1
| null | Description: formula is BaWO4 e_above_hull is 0.0517175816666668 and spacegroup is 11. Generate the CIF file for this compound. |
# generated using pymatgen
data_HoMgTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24370500
_cell_length_b 5.48621600
_cell_length_c 7.61290800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMgTi2O6
_chemical_formula_sum 'Ho2 Mg2 Ti4 O12'
_cell_volume 219.00888547
_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 0.01590800 0.68137700 0.00000000 1
Ho Ho1 1 0.51590800 0.31862300 0.50000000 1
Mg Mg2 1 0.48822200 0.20020900 0.00000000 1
Mg Mg3 1 0.98822200 0.79979100 0.50000000 1
Ti Ti4 1 0.00120400 0.24159200 0.75029200 1
Ti Ti5 1 0.00120400 0.24159200 0.24970800 1
Ti Ti6 1 0.50120400 0.75840800 0.25029200 1
Ti Ti7 1 0.50120400 0.75840800 0.74970800 1
O O8 1 0.10758800 0.19517600 0.50000000 1
O O9 1 0.19256000 0.94782900 0.81068300 1
O O10 1 0.19256000 0.94782900 0.18931700 1
O O11 1 0.31435900 0.44102700 0.81175200 1
O O12 1 0.31435900 0.44102700 0.18824800 1
O O13 1 0.37174300 0.71168000 0.50000000 1
O O14 1 0.60758800 0.80482400 0.00000000 1
O O15 1 0.69256000 0.05217100 0.31068300 1
O O16 1 0.69256000 0.05217100 0.68931700 1
O O17 1 0.81435900 0.55897300 0.68824800 1
O O18 1 0.81435900 0.55897300 0.31175200 1
O O19 1 0.87174300 0.28832000 0.00000000 1
| null | Description: formula is HoMgTi2O6 e_above_hull is 0.0578819629999998 and spacegroup is 31. Generate the CIF file for this compound. |
# generated using pymatgen
data_Li3(CuO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34305649
_cell_length_b 6.34305649
_cell_length_c 6.34305649
_cell_angle_alpha 145.80157625
_cell_angle_beta 97.17582999
_cell_angle_gamma 92.75063853
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3(CuO)4
_chemical_formula_sum 'Li3 Cu4 O4'
_cell_volume 136.98068288
_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 0.59799400 0.85846400 0.73952900 1
Li Li1 1 0.87320900 0.50000000 0.37320900 1
Li Li2 1 0.88106500 0.14153600 0.73952900 1
Cu Cu3 1 0.24991200 0.15831300 0.09159900 1
Cu Cu4 1 0.57049200 0.15196100 0.41853200 1
Cu Cu5 1 0.93328700 0.84168700 0.09159900 1
Cu Cu6 1 0.26657100 0.84803900 0.41853200 1
O O7 1 0.55359200 0.29429400 0.25929800 1
O O8 1 0.94251500 0.00000000 0.94251500 1
O O9 1 0.56453500 0.00000000 0.56453500 1
O O10 1 0.96500400 0.70570600 0.25929800 1
| null | Description: formula is Li3(CuO)4 e_above_hull is 0.0438695134090947 and spacegroup is 44. Generate the CIF file for this compound. |
# generated using pymatgen
data_Cu3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51255887
_cell_length_b 4.59455407
_cell_length_c 5.91396840
_cell_angle_alpha 93.73918969
_cell_angle_beta 89.23723719
_cell_angle_gamma 89.29177920
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3OF5
_chemical_formula_sum 'Cu6 O2 F10'
_cell_volume 203.66110898
_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
Cu Cu0 1 0.00742300 0.98164200 0.99043200 1
Cu Cu1 1 0.99285300 0.53031000 0.52435800 1
Cu Cu2 1 0.33068800 0.00492900 0.33199600 1
Cu Cu3 1 0.67687900 0.51303200 0.19162500 1
Cu Cu4 1 0.32449200 0.51095600 0.83584100 1
Cu Cu5 1 0.66871500 0.98673300 0.65880200 1
O O6 1 0.10651200 0.69617000 0.79949000 1
O O7 1 0.77239400 0.69894100 0.47196800 1
F F8 1 0.22311100 0.20030000 0.01154400 1
F F9 1 0.11374800 0.79888000 0.31417100 1
F F10 1 0.44436200 0.70212400 0.14678600 1
F F11 1 0.21950200 0.30353300 0.51879700 1
F F12 1 0.55113200 0.20802000 0.34697400 1
F F13 1 0.44518300 0.79541800 0.65030100 1
F F14 1 0.90181500 0.28629500 0.18790700 1
F F15 1 0.55599700 0.29716200 0.85343000 1
F F16 1 0.88279400 0.19481400 0.68077900 1
F F17 1 0.78240000 0.79074200 0.98479900 1
| null | Description: formula is Cu3OF5 e_above_hull is 0.0297131700347215 and spacegroup is 1. Generate the CIF file for this compound. |
# generated using pymatgen
data_Ac3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81939054
_cell_length_b 7.81939054
_cell_length_c 6.30725200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000453
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Lu
_chemical_formula_sum 'Ac6 Lu2'
_cell_volume 333.97703406
_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
Ac Ac0 1 0.82973000 0.17027000 0.75000000 1
Ac Ac1 1 0.34054100 0.17027000 0.75000000 1
Ac Ac2 1 0.82973000 0.65945900 0.75000000 1
Ac Ac3 1 0.17027000 0.82973000 0.25000000 1
Ac Ac4 1 0.65945900 0.82973000 0.25000000 1
Ac Ac5 1 0.17027000 0.34054100 0.25000000 1
Lu Lu6 1 0.66666700 0.33333300 0.25000000 1
Lu Lu7 1 0.33333300 0.66666700 0.75000000 1
| null | Description: formula is Ac3Lu e_above_hull is 0.0753139281249994 and spacegroup is 194. Generate the CIF file for this compound. |
# generated using pymatgen
data_HoErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27696962
_cell_length_b 5.27696962
_cell_length_c 5.27696962
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoErIn2
_chemical_formula_sum 'Ho1 Er1 In2'
_cell_volume 103.90555898
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
| null | Description: formula is HoErIn2 e_above_hull is 0.0 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_Th2CuTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05637776
_cell_length_b 5.05637776
_cell_length_c 5.05637776
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2CuTc
_chemical_formula_sum 'Th2 Cu1 Tc1'
_cell_volume 91.41206898
_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 0.25000000 0.25000000 0.25000000 1
Th Th1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
| null | Description: formula is Th2CuTc e_above_hull is 0.0491527075000002 and spacegroup is 225. Generate the CIF file for this compound. |
# generated using pymatgen
data_NaNdFeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55606800
_cell_length_b 5.60151800
_cell_length_c 8.11166461
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.31135769
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNdFeWO6
_chemical_formula_sum 'Na2 Nd2 Fe2 W2 O12'
_cell_volume 252.45086408
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.74480900 0.99266500 0.49799100 1
Na Na1 1 0.25519100 0.49266500 0.50200900 1
Nd Nd2 1 0.75967500 0.06225300 0.00134500 1
Nd Nd3 1 0.24032500 0.56225300 0.99865500 1
Fe Fe4 1 0.75141300 0.51789800 0.25868500 1
Fe Fe5 1 0.24858700 0.01789800 0.74131500 1
W W6 1 0.74315100 0.51230000 0.73798200 1
W W7 1 0.25684900 0.01230000 0.26201800 1
O O8 1 0.95057700 0.78427500 0.80950900 1
O O9 1 0.04942300 0.28427500 0.19049100 1
O O10 1 0.97620900 0.80787300 0.19240300 1
O O11 1 0.02379100 0.30787300 0.80759700 1
O O12 1 0.46123600 0.70186000 0.72234400 1
O O13 1 0.53876400 0.20186000 0.27765600 1
O O14 1 0.56674300 0.21967100 0.71724200 1
O O15 1 0.43325700 0.71967100 0.28275800 1
O O16 1 0.66078700 0.48747500 0.98822400 1
O O17 1 0.33921300 0.98747500 0.01177600 1
O O18 1 0.83130400 0.53853100 0.51736700 1
O O19 1 0.16869600 0.03853100 0.48263300 1
| null | Description: formula is NaNdFeWO6 e_above_hull is 0.0 and spacegroup is 4. Generate the CIF file for this compound. |
# generated using pymatgen
data_LiZnSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46481010
_cell_length_b 4.46481010
_cell_length_c 7.23805200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000150
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnSb
_chemical_formula_sum 'Li2 Zn2 Sb2'
_cell_volume 124.95634345
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.67460800 1
Li Li1 1 0.00000000 0.00000000 0.17460800 1
Zn Zn2 1 0.33333300 0.66666700 0.01188600 1
Zn Zn3 1 0.66666700 0.33333300 0.51188600 1
Sb Sb4 1 0.66666700 0.33333300 0.89450600 1
Sb Sb5 1 0.33333300 0.66666700 0.39450600 1
| null | Description: formula is LiZnSb e_above_hull is 0.0 and spacegroup is 186. Generate the CIF file for this compound. |