Dataset Viewer
Unnamed: 0.1
int64 0
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| Unnamed: 0
int64 0
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| material_id
stringlengths 4
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| formation_energy_per_atom
float64 -5.15
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float64 0
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stringlengths 1
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float64 0
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| elements
stringlengths 5
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| cif
stringlengths 689
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| spacegroup.number
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|---|---|---|---|---|---|---|---|---|---|---|---|
0 | 37,228 | mp-1221227 | -1.63746 | 0.2133 | Na3MnCoNiO6 | 0.043001 | ['Co', 'Mn', 'Na', 'Ni', 'O'] | # generated using pymatgen
data_Na3MnCoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97762755
_cell_length_b 7.97762755
_cell_length_c 5.63711369
_cell_angle_alpha 72.48857871
_cell_angle_beta 72.48857871
_cell_angle_gamma 21.88936910
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3MnCoNiO6
_chemical_formula_sum 'Na3 Mn1 Co1 Ni1 O6'
_cell_volume 127.31533261
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.33348900 0.33348900 0.00178500 1
Na Na1 1 0.99987700 0.99987700 0.99972500 1
Na Na2 1 0.66797500 0.66797500 0.99566200 1
Mn Mn3 1 0.50017700 0.50017700 0.50073300 1
Co Co4 1 0.82626400 0.82626400 0.49349200 1
Ni Ni5 1 0.16703600 0.16703600 0.50580000 1
O O6 1 0.92768300 0.92768300 0.69008100 1
O O7 1 0.58132100 0.58132100 0.69828000 1
O O8 1 0.25880500 0.25880500 0.71081800 1
O O9 1 0.07075400 0.07075400 0.30547000 1
O O10 1 0.75122900 0.75122900 0.29142500 1
O O11 1 0.41538900 0.41538900 0.30672800 1
| 8 | 8 | # generated using pymatgen
data_Na3MnCoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.66504401
_cell_length_b 3.02928400
_cell_length_c 5.63711369
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.84664338
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3MnCoNiO6
_chemical_formula_sum 'Na6 Mn2 Co2 Ni2 O12'
_cell_volume 254.63066552
_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 0.33348900 0.00000000 0.99821500 1.0
Na Na1 1 0.49987700 0.50000000 0.00027500 1.0
Na Na2 1 0.16797500 0.50000000 0.00433800 1.0
Na Na3 1 0.83348900 0.50000000 0.99821500 1.0
Na Na4 1 0.99987700 0.00000000 0.00027500 1.0
Na Na5 1 0.66797500 0.00000000 0.00433800 1.0
Mn Mn6 1 0.00017700 0.50000000 0.49926700 1.0
Mn Mn7 1 0.50017700 0.00000000 0.49926700 1.0
Co Co8 1 0.32626400 0.50000000 0.50650800 1.0
Co Co9 1 0.82626400 0.00000000 0.50650800 1.0
Ni Ni10 1 0.16703600 0.00000000 0.49420000 1.0
Ni Ni11 1 0.66703600 0.50000000 0.49420000 1.0
O O12 1 0.42768300 0.50000000 0.30991900 1.0
O O13 1 0.08132100 0.50000000 0.30172000 1.0
O O14 1 0.25880500 0.00000000 0.28918200 1.0
O O15 1 0.07075400 0.00000000 0.69453000 1.0
O O16 1 0.25122900 0.50000000 0.70857500 1.0
O O17 1 0.41538900 0.00000000 0.69327200 1.0
O O18 1 0.92768300 0.00000000 0.30991900 1.0
O O19 1 0.58132100 0.00000000 0.30172000 1.0
O O20 1 0.75880500 0.50000000 0.28918200 1.0
O O21 1 0.57075400 0.50000000 0.69453000 1.0
O O22 1 0.75122900 0.00000000 0.70857500 1.0
O O23 1 0.91538900 0.50000000 0.69327200 1.0
|
1 | 19,480 | mp-974729 | -0.314759 | 0 | Nd(Al2Cu)4 | 0 | ['Al', 'Cu', 'Nd'] | # generated using pymatgen
data_Nd(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80986360
_cell_length_b 6.80986360
_cell_length_c 6.80986360
_cell_angle_alpha 98.37904047
_cell_angle_beta 98.37904047
_cell_angle_gamma 135.11768988
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Al2Cu)4
_chemical_formula_sum 'Nd1 Al8 Cu4'
_cell_volume 205.97104146
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.27877800 0.50000000 0.77877800 1
Al Al2 1 0.50000000 0.72122200 0.22122200 1
Al Al3 1 0.65106000 0.00000000 0.65106000 1
Al Al4 1 0.00000000 0.34894000 0.34894000 1
Al Al5 1 0.00000000 0.65106000 0.65106000 1
Al Al6 1 0.34894000 0.00000000 0.34894000 1
Al Al7 1 0.72122200 0.50000000 0.22122200 1
Al Al8 1 0.50000000 0.27877800 0.77877800 1
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1
| 139 | 139 | # generated using pymatgen
data_Nd(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90129600
_cell_length_b 8.90129600
_cell_length_c 5.19911800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Al2Cu)4
_chemical_formula_sum 'Nd2 Al16 Cu8'
_cell_volume 411.94208312
_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 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.27877800 0.00000000 1.0
Al Al3 1 0.22122200 0.00000000 0.50000000 1.0
Al Al4 1 0.50000000 0.15106000 0.50000000 1.0
Al Al5 1 0.34894000 0.00000000 0.00000000 1.0
Al Al6 1 0.65106000 0.00000000 0.00000000 1.0
Al Al7 1 0.50000000 0.84894000 0.50000000 1.0
Al Al8 1 0.50000000 0.72122200 0.00000000 1.0
Al Al9 1 0.77877800 0.00000000 0.50000000 1.0
Al Al10 1 0.00000000 0.77877800 0.50000000 1.0
Al Al11 1 0.72122200 0.50000000 0.00000000 1.0
Al Al12 1 0.00000000 0.65106000 0.00000000 1.0
Al Al13 1 0.84894000 0.50000000 0.50000000 1.0
Al Al14 1 0.15106000 0.50000000 0.50000000 1.0
Al Al15 1 0.00000000 0.34894000 0.00000000 1.0
Al Al16 1 0.00000000 0.22122200 0.50000000 1.0
Al Al17 1 0.27877800 0.50000000 0.00000000 1.0
Cu Cu18 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu19 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu20 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu21 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu22 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu23 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu24 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu25 1 0.75000000 0.25000000 0.25000000 1.0
|
2 | 29,624 | mp-1185360 | -0.193761 | 0 | LiMnIr2 | 0.018075 | ['Ir', 'Li', 'Mn'] | # generated using pymatgen
data_LiMnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16442336
_cell_length_b 4.16442336
_cell_length_c 4.16442336
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnIr2
_chemical_formula_sum 'Li1 Mn1 Ir2'
_cell_volume 51.06809118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 | # generated using pymatgen
data_LiMnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88938400
_cell_length_b 5.88938400
_cell_length_c 5.88938400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnIr2
_chemical_formula_sum 'Li4 Mn4 Ir8'
_cell_volume 204.27236420
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
|
3 | 38,633 | mp-1188861 | -0.584694 | 3.8556 | LiCSN | 0.048847 | ['C', 'Li', 'N', 'S'] | # generated using pymatgen
data_LiCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85878300
_cell_length_b 5.34539600
_cell_length_c 12.34309100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCSN
_chemical_formula_sum 'Li4 C4 S4 N4'
_cell_volume 254.59752165
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.43864100 0.90123400 1
Li Li1 1 0.25000000 0.06135900 0.40123400 1
Li Li2 1 0.75000000 0.56135900 0.09876600 1
Li Li3 1 0.75000000 0.93864100 0.59876600 1
C C4 1 0.25000000 0.38955700 0.60946800 1
C C5 1 0.25000000 0.11044300 0.10946800 1
C C6 1 0.75000000 0.61044300 0.39053200 1
C C7 1 0.75000000 0.88955700 0.89053200 1
S S8 1 0.25000000 0.63771000 0.68582700 1
S S9 1 0.25000000 0.86229000 0.18582700 1
S S10 1 0.75000000 0.36229000 0.31417300 1
S S11 1 0.75000000 0.13771000 0.81417300 1
N N12 1 0.25000000 0.20581500 0.55471500 1
N N13 1 0.25000000 0.29418500 0.05471500 1
N N14 1 0.75000000 0.79418500 0.44528500 1
N N15 1 0.75000000 0.70581500 0.94528500 1
| 62 | 62 | # generated using pymatgen
data_LiCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85878300
_cell_length_b 5.34539600
_cell_length_c 12.34309100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCSN
_chemical_formula_sum 'Li4 C4 S4 N4'
_cell_volume 254.59752165
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.43864100 0.90123400 1.0
Li Li1 1 0.25000000 0.06135900 0.40123400 1.0
Li Li2 1 0.75000000 0.56135900 0.09876600 1.0
Li Li3 1 0.75000000 0.93864100 0.59876600 1.0
C C4 1 0.25000000 0.38955700 0.60946800 1.0
C C5 1 0.25000000 0.11044300 0.10946800 1.0
C C6 1 0.75000000 0.61044300 0.39053200 1.0
C C7 1 0.75000000 0.88955700 0.89053200 1.0
S S8 1 0.25000000 0.63771000 0.68582700 1.0
S S9 1 0.25000000 0.86229000 0.18582700 1.0
S S10 1 0.75000000 0.36229000 0.31417300 1.0
S S11 1 0.75000000 0.13771000 0.81417300 1.0
N N12 1 0.25000000 0.20581500 0.55471500 1.0
N N13 1 0.25000000 0.29418500 0.05471500 1.0
N N14 1 0.75000000 0.79418500 0.44528500 1.0
N N15 1 0.75000000 0.70581500 0.94528500 1.0
|
4 | 10,889 | mp-677272 | -2.474759 | 0.4707 | La2EuS4 | 0 | ['Eu', 'La', 'S'] | # generated using pymatgen
data_La2EuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58418904
_cell_length_b 7.58418904
_cell_length_c 7.58418904
_cell_angle_alpha 109.26701102
_cell_angle_beta 109.26701102
_cell_angle_gamma 109.88041642
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2EuS4
_chemical_formula_sum 'La4 Eu2 S8'
_cell_volume 335.80636996
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.62500000 0.24680700 0.12180700 1
La La1 1 0.49680700 0.37500000 0.62180700 1
La La2 1 0.12500000 0.50319300 0.87819300 1
La La3 1 0.75319300 0.87500000 0.37819300 1
Eu Eu4 1 0.25000000 0.75000000 0.50000000 1
Eu Eu5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.72623000 0.12807900 0.74934300 1
S S7 1 0.22688700 0.12873600 0.75065700 1
S S8 1 0.02311300 0.27377000 0.40184900 1
S S9 1 0.37807900 0.47623000 0.24934300 1
S S10 1 0.87126400 0.62192100 0.09815100 1
S S11 1 0.52377000 0.77311300 0.90184900 1
S S12 1 0.87192100 0.62126400 0.59815100 1
S S13 1 0.37873600 0.97688700 0.25065700 1
| 122 | 122 | # generated using pymatgen
data_La2EuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77952400
_cell_length_b 8.77952400
_cell_length_c 8.71318600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2EuS4
_chemical_formula_sum 'La8 Eu4 S16'
_cell_volume 671.61273976
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25000000 0.12819300 0.62500000 1.0
La La1 1 0.37180700 0.75000000 0.87500000 1.0
La La2 1 0.25000000 0.37180700 0.12500000 1.0
La La3 1 0.12819300 0.75000000 0.37500000 1.0
La La4 1 0.75000000 0.62819300 0.12500000 1.0
La La5 1 0.87180700 0.25000000 0.37500000 1.0
La La6 1 0.75000000 0.87180700 0.62500000 1.0
La La7 1 0.62819300 0.25000000 0.87500000 1.0
Eu Eu8 1 0.50000000 0.00000000 0.25000000 1.0
Eu Eu9 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu10 1 0.00000000 0.50000000 0.75000000 1.0
Eu Eu11 1 0.50000000 0.50000000 0.50000000 1.0
S S12 1 0.67374700 0.92440400 0.94751700 1.0
S S13 1 0.42440400 0.67374700 0.19751700 1.0
S S14 1 0.07559600 0.67374700 0.05248300 1.0
S S15 1 0.07559600 0.82625300 0.69751700 1.0
S S16 1 0.17374700 0.07559600 0.30248300 1.0
S S17 1 0.32625300 0.42440400 0.80248300 1.0
S S18 1 0.42440400 0.82625300 0.55248300 1.0
S S19 1 0.82625300 0.57559600 0.44751700 1.0
S S20 1 0.17374700 0.42440400 0.44751700 1.0
S S21 1 0.92440400 0.17374700 0.69751700 1.0
S S22 1 0.57559600 0.17374700 0.55248300 1.0
S S23 1 0.57559600 0.32625300 0.19751700 1.0
S S24 1 0.67374700 0.57559600 0.80248300 1.0
S S25 1 0.82625300 0.92440400 0.30248300 1.0
S S26 1 0.92440400 0.32625300 0.05248300 1.0
S S27 1 0.32625300 0.07559600 0.94751700 1.0
|
5 | 6,575 | mp-1104517 | -0.641076 | 0 | Yb3Ga9Pt2 | 0 | ['Ga', 'Pt', 'Yb'] | # generated using pymatgen
data_Yb3Ga9Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15825496
_cell_length_b 8.15825496
_cell_length_c 8.15825496
_cell_angle_alpha 149.44334390
_cell_angle_beta 106.91890144
_cell_angle_gamma 81.24876497
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Ga9Pt2
_chemical_formula_sum 'Yb3 Ga9 Pt2'
_cell_volume 258.63488634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.00000000 1
Yb Yb1 1 0.20173300 0.20173300 0.00000000 1
Yb Yb2 1 0.79826700 0.79826700 0.00000000 1
Ga Ga3 1 0.64368800 0.36359200 0.28009600 1
Ga Ga4 1 0.35631200 0.63640800 0.71990400 1
Ga Ga5 1 0.08349500 0.36359200 0.71990400 1
Ga Ga6 1 0.91650500 0.63640800 0.28009600 1
Ga Ga7 1 0.52367200 0.15673200 0.36694000 1
Ga Ga8 1 0.47632800 0.84326800 0.63306000 1
Ga Ga9 1 0.78979200 0.15673200 0.63306000 1
Ga Ga10 1 0.21020800 0.84326800 0.36694000 1
Ga Ga11 1 0.00000000 0.50000000 0.50000000 1
Pt Pt12 1 0.18182900 0.00000000 0.18182900 1
Pt Pt13 1 0.81817100 0.00000000 0.81817100 1
| 71 | 71 | # generated using pymatgen
data_Yb3Ga9Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29953400
_cell_length_b 9.71471200
_cell_length_c 12.38413800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Ga9Pt2
_chemical_formula_sum 'Yb6 Ga18 Pt4'
_cell_volume 517.26977296
_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
Yb Yb0 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.29826700 1.0
Yb Yb2 1 0.50000000 0.50000000 0.70173300 1.0
Yb Yb3 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb4 1 0.00000000 0.00000000 0.79826700 1.0
Yb Yb5 1 0.00000000 0.00000000 0.20173300 1.0
Ga Ga6 1 0.50000000 0.78009600 0.13640800 1.0
Ga Ga7 1 0.50000000 0.21990400 0.86359200 1.0
Ga Ga8 1 0.50000000 0.21990400 0.13640800 1.0
Ga Ga9 1 0.50000000 0.78009600 0.86359200 1.0
Ga Ga10 1 0.00000000 0.36694000 0.84326800 1.0
Ga Ga11 1 0.00000000 0.63306000 0.15673200 1.0
Ga Ga12 1 0.00000000 0.63306000 0.84326800 1.0
Ga Ga13 1 0.00000000 0.36694000 0.15673200 1.0
Ga Ga14 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga15 1 0.00000000 0.28009600 0.63640800 1.0
Ga Ga16 1 0.00000000 0.71990400 0.36359200 1.0
Ga Ga17 1 0.00000000 0.71990400 0.63640800 1.0
Ga Ga18 1 0.00000000 0.28009600 0.36359200 1.0
Ga Ga19 1 0.50000000 0.86694000 0.34326800 1.0
Ga Ga20 1 0.50000000 0.13306000 0.65673200 1.0
Ga Ga21 1 0.50000000 0.13306000 0.34326800 1.0
Ga Ga22 1 0.50000000 0.86694000 0.65673200 1.0
Ga Ga23 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt24 1 0.00000000 0.18182900 0.00000000 1.0
Pt Pt25 1 0.00000000 0.81817100 0.00000000 1.0
Pt Pt26 1 0.50000000 0.68182900 0.50000000 1.0
Pt Pt27 1 0.50000000 0.31817100 0.50000000 1.0
|
6 | 25,897 | mp-561310 | -2.160561 | 4.3134 | NaLiCO3 | 0.009368 | ['C', 'Li', 'Na', 'O'] | # generated using pymatgen
data_NaLiCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41836170
_cell_length_b 8.41836170
_cell_length_c 3.40376100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999762
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiCO3
_chemical_formula_sum 'Na3 Li3 C3 O9'
_cell_volume 208.90308943
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.34448200 0.34448200 0.50000000 1
Na Na1 1 0.00000000 0.65551800 0.50000000 1
Na Na2 1 0.65551800 0.00000000 0.50000000 1
Li Li3 1 0.71021100 0.71021100 0.00000000 1
Li Li4 1 0.28978900 0.00000000 0.00000000 1
Li Li5 1 0.00000000 0.28978900 0.00000000 1
C C6 1 0.66666700 0.33333300 0.00000000 1
C C7 1 0.33333300 0.66666700 0.00000000 1
C C8 1 0.00000000 0.00000000 0.50000000 1
O O9 1 0.84552400 0.84552400 0.50000000 1
O O10 1 0.23652200 0.74803000 0.00000000 1
O O11 1 0.48849300 0.25197000 0.00000000 1
O O12 1 0.15447600 0.00000000 0.50000000 1
O O13 1 0.00000000 0.15447600 0.50000000 1
O O14 1 0.74803000 0.23652200 0.00000000 1
O O15 1 0.51150700 0.76347800 0.00000000 1
O O16 1 0.25197000 0.48849300 0.00000000 1
O O17 1 0.76347800 0.51150700 0.00000000 1
| 189 | 189 | # generated using pymatgen
data_NaLiCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41836170
_cell_length_b 8.41836170
_cell_length_c 3.40376100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiCO3
_chemical_formula_sum 'Na3 Li3 C3 O9'
_cell_volume 208.90308458
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.34448200 0.34448200 0.50000000 1.0
Na Na1 1 0.00000000 0.65551800 0.50000000 1.0
Na Na2 1 0.65551800 0.00000000 0.50000000 1.0
Li Li3 1 0.71021100 0.71021100 0.00000000 1.0
Li Li4 1 0.28978900 0.00000000 0.00000000 1.0
Li Li5 1 0.00000000 0.28978900 0.00000000 1.0
C C6 1 0.66666667 0.33333333 0.00000000 1.0
C C7 1 0.33333333 0.66666667 0.00000000 1.0
C C8 1 0.00000000 0.00000000 0.50000000 1.0
O O9 1 0.84552400 0.84552400 0.50000000 1.0
O O10 1 0.23652200 0.74803000 0.00000000 1.0
O O11 1 0.48849200 0.25197000 0.00000000 1.0
O O12 1 0.15447600 0.00000000 0.50000000 1.0
O O13 1 0.00000000 0.15447600 0.50000000 1.0
O O14 1 0.74803000 0.23652200 0.00000000 1.0
O O15 1 0.51150800 0.76347800 0.00000000 1.0
O O16 1 0.25197000 0.48849200 0.00000000 1.0
O O17 1 0.76347800 0.51150800 0.00000000 1.0
|
7 | 34,946 | mp-777964 | -1.697508 | 0 | Na2BiO3 | 0.033273 | ['Bi', 'Na', 'O'] | # generated using pymatgen
data_Na2BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98276482
_cell_length_b 5.98276482
_cell_length_c 5.95252810
_cell_angle_alpha 80.19609968
_cell_angle_beta 80.19609968
_cell_angle_gamma 119.79711733
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2BiO3
_chemical_formula_sum 'Na4 Bi2 O6'
_cell_volume 173.91052398
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.84116800 0.15883200 0.50000000 1
Na Na1 1 0.15883200 0.84116800 0.50000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
Bi Bi4 1 0.33313100 0.66686900 0.00000000 1
Bi Bi5 1 0.66686900 0.33313100 0.00000000 1
O O6 1 0.71400900 0.71400900 0.77476600 1
O O7 1 0.92651600 0.56285600 0.21908700 1
O O8 1 0.56285600 0.92651600 0.21908700 1
O O9 1 0.07348400 0.43714400 0.78091300 1
O O10 1 0.43714400 0.07348400 0.78091300 1
O O11 1 0.28599100 0.28599100 0.22523400 1
| 12 | 12 | # generated using pymatgen
data_Na2BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00110200
_cell_length_b 10.35184401
_cell_length_c 5.95252810
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.84717885
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2BiO3
_chemical_formula_sum 'Na8 Bi4 O12'
_cell_volume 347.82104862
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.65883200 0.50000000 1.0
Na Na1 1 0.50000000 0.34116800 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.00000000 0.00000000 0.00000000 1.0
Na Na4 1 0.00000000 0.15883200 0.50000000 1.0
Na Na5 1 0.00000000 0.84116800 0.50000000 1.0
Na Na6 1 0.00000000 0.50000000 0.50000000 1.0
Na Na7 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi8 1 0.50000000 0.16686900 0.00000000 1.0
Bi Bi9 1 0.50000000 0.83313100 0.00000000 1.0
Bi Bi10 1 0.00000000 0.66686900 0.00000000 1.0
Bi Bi11 1 0.00000000 0.33313100 0.00000000 1.0
O O12 1 0.28599100 0.00000000 0.77476600 1.0
O O13 1 0.25531400 0.81817000 0.21908700 1.0
O O14 1 0.25531400 0.18183000 0.21908700 1.0
O O15 1 0.74468600 0.18183000 0.78091300 1.0
O O16 1 0.74468600 0.81817000 0.78091300 1.0
O O17 1 0.71400900 0.00000000 0.22523400 1.0
O O18 1 0.78599100 0.50000000 0.77476600 1.0
O O19 1 0.75531400 0.31817000 0.21908700 1.0
O O20 1 0.75531400 0.68183000 0.21908700 1.0
O O21 1 0.24468600 0.68183000 0.78091300 1.0
O O22 1 0.24468600 0.31817000 0.78091300 1.0
O O23 1 0.21400900 0.50000000 0.22523400 1.0
|
8 | 22,517 | mp-1078776 | -0.73661 | 1.4018 | InBiS3 | 0.003336 | ['Bi', 'In', 'S'] | # generated using pymatgen
data_InBiS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93575700
_cell_length_b 6.67033000
_cell_length_c 9.94385815
_cell_angle_alpha 88.66672546
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InBiS3
_chemical_formula_sum 'In2 Bi2 S6'
_cell_volume 260.98342278
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.25000000 0.75442400 0.99709400 1
In In1 1 0.75000000 0.24557600 0.00290600 1
Bi Bi2 1 0.25000000 0.39582700 0.34910200 1
Bi Bi3 1 0.75000000 0.60417300 0.65089800 1
S S4 1 0.75000000 0.25124100 0.51113600 1
S S5 1 0.25000000 0.74875900 0.48886400 1
S S6 1 0.25000000 0.42781400 0.85087200 1
S S7 1 0.75000000 0.57218600 0.14912800 1
S S8 1 0.25000000 0.08207900 0.14341200 1
S S9 1 0.75000000 0.91792100 0.85658800 1
| 11 | 11 | # generated using pymatgen
data_InBiS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67033000
_cell_length_b 3.93575700
_cell_length_c 9.94385815
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.33327454
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InBiS3
_chemical_formula_sum 'In2 Bi2 S6'
_cell_volume 260.98342278
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.75442400 0.25000000 0.00290600 1.0
In In1 1 0.24557600 0.75000000 0.99709400 1.0
Bi Bi2 1 0.39582700 0.25000000 0.65089800 1.0
Bi Bi3 1 0.60417300 0.75000000 0.34910200 1.0
S S4 1 0.25124100 0.75000000 0.48886400 1.0
S S5 1 0.74875900 0.25000000 0.51113600 1.0
S S6 1 0.42781400 0.25000000 0.14912800 1.0
S S7 1 0.57218600 0.75000000 0.85087200 1.0
S S8 1 0.08207900 0.25000000 0.85658800 1.0
S S9 1 0.91792100 0.75000000 0.14341200 1.0
|
9 | 8,161 | mp-1217581 | -0.521304 | 0 | TbAlNi4 | 0 | ['Al', 'Ni', 'Tb'] | # generated using pymatgen
data_TbAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89161618
_cell_length_b 4.89161618
_cell_length_c 4.00442400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.33985884
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlNi4
_chemical_formula_sum 'Tb1 Al1 Ni4'
_cell_volume 84.33351045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.16630600 0.83369400 0.00000000 1
Ni Ni3 1 0.83369400 0.16630600 0.00000000 1
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1
| 65 | 65 | # generated using pymatgen
data_TbAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01384400
_cell_length_b 8.40077400
_cell_length_c 4.00442400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlNi4
_chemical_formula_sum 'Tb2 Al2 Ni8'
_cell_volume 168.66702082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.00000000 1.0
Al Al2 1 0.00000000 0.00000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.33369400 0.00000000 1.0
Ni Ni5 1 0.50000000 0.66630600 0.00000000 1.0
Ni Ni6 1 0.25000000 0.25000000 0.50000000 1.0
Ni Ni7 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni8 1 0.00000000 0.83369400 0.00000000 1.0
Ni Ni9 1 0.00000000 0.16630600 0.00000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.50000000 1.0
Ni Ni11 1 0.75000000 0.25000000 0.50000000 1.0
|
10 | 25,779 | mp-1226849 | -0.521159 | 0.5664 | CdIn3Te4As | 0.009405 | ['As', 'Cd', 'In', 'Te'] | # generated using pymatgen
data_CdIn3Te4As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39789338
_cell_length_b 7.86179184
_cell_length_c 7.75471327
_cell_angle_alpha 100.12584288
_cell_angle_beta 114.19208370
_cell_angle_gamma 65.68166638
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdIn3Te4As
_chemical_formula_sum 'Cd1 In3 Te4 As1'
_cell_volume 324.21675527
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00160300 0.00886100 0.00462500 1
In In1 1 0.58154200 0.20673400 0.38728100 1
In In2 1 0.20949100 0.39599000 0.81573100 1
In In3 1 0.81140200 0.59021500 0.19376400 1
Te Te4 1 0.35556300 0.70385600 0.87843700 1
Te Te5 1 0.97379900 0.89444200 0.32385900 1
Te Te6 1 0.53783600 0.08129200 0.68999400 1
Te Te7 1 0.73070100 0.52041000 0.50827300 1
As As8 1 0.14806300 0.29820100 0.09803500 1
| 1 | 1 | # generated using pymatgen
data_CdIn3Te4As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39789338
_cell_length_b 7.75471327
_cell_length_c 7.83032765
_cell_angle_alpha 80.89095579
_cell_angle_beta 113.80374814
_cell_angle_gamma 114.19208370
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdIn3Te4As
_chemical_formula_sum 'Cd1 In3 Te4 As1'
_cell_volume 324.21675499
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.98953600 0.99537500 0.99113900 1.0
In In1 1 0.21172400 0.61271900 0.79326600 1.0
In In2 1 0.39451900 0.18426900 0.60401000 1.0
In In3 1 0.59838300 0.80623600 0.40978500 1.0
Te Te4 1 0.94058100 0.12156300 0.29614400 1.0
Te Te5 1 0.13175900 0.67614100 0.10555800 1.0
Te Te6 1 0.38087200 0.31000600 0.91870800 1.0
Te Te7 1 0.74888900 0.49172700 0.47959000 1.0
As As8 1 0.55373600 0.90196500 0.70179900 1.0
|
11 | 6,623 | mp-1188441 | -0.08503 | 0 | TiCu4 | 0 | ['Cu', 'Ti'] | # generated using pymatgen
data_TiCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33620500
_cell_length_b 4.49819700
_cell_length_c 13.03164300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCu4
_chemical_formula_sum 'Ti4 Cu16'
_cell_volume 254.18355621
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.15917900 0.59671000 1
Ti Ti1 1 0.25000000 0.65917900 0.90329000 1
Ti Ti2 1 0.75000000 0.84082100 0.40329000 1
Ti Ti3 1 0.75000000 0.34082100 0.09671000 1
Cu Cu4 1 0.25000000 0.16344600 0.00303900 1
Cu Cu5 1 0.25000000 0.66344600 0.49696100 1
Cu Cu6 1 0.75000000 0.83655400 0.99696100 1
Cu Cu7 1 0.75000000 0.33655400 0.50303900 1
Cu Cu8 1 0.25000000 0.16362100 0.79866800 1
Cu Cu9 1 0.25000000 0.66362100 0.70133200 1
Cu Cu10 1 0.75000000 0.83637900 0.20133200 1
Cu Cu11 1 0.75000000 0.33637900 0.29866800 1
Cu Cu12 1 0.25000000 0.17893500 0.39529900 1
Cu Cu13 1 0.25000000 0.67893500 0.10470100 1
Cu Cu14 1 0.75000000 0.82106500 0.60470100 1
Cu Cu15 1 0.75000000 0.32106500 0.89529900 1
Cu Cu16 1 0.25000000 0.16795900 0.20224000 1
Cu Cu17 1 0.25000000 0.66795900 0.29776000 1
Cu Cu18 1 0.75000000 0.83204100 0.79776000 1
Cu Cu19 1 0.75000000 0.33204100 0.70224000 1
| 62 | 62 | # generated using pymatgen
data_TiCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33620500
_cell_length_b 4.49819700
_cell_length_c 13.03164300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCu4
_chemical_formula_sum 'Ti4 Cu16'
_cell_volume 254.18355621
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.65917900 0.09671000 1.0
Ti Ti1 1 0.25000000 0.15917900 0.40329000 1.0
Ti Ti2 1 0.75000000 0.34082100 0.90329000 1.0
Ti Ti3 1 0.75000000 0.84082100 0.59671000 1.0
Cu Cu4 1 0.25000000 0.66344600 0.50303900 1.0
Cu Cu5 1 0.25000000 0.16344600 0.99696100 1.0
Cu Cu6 1 0.75000000 0.33655400 0.49696100 1.0
Cu Cu7 1 0.75000000 0.83655400 0.00303900 1.0
Cu Cu8 1 0.25000000 0.66362100 0.29866800 1.0
Cu Cu9 1 0.25000000 0.16362100 0.20133200 1.0
Cu Cu10 1 0.75000000 0.33637900 0.70133200 1.0
Cu Cu11 1 0.75000000 0.83637900 0.79866800 1.0
Cu Cu12 1 0.25000000 0.67893500 0.89529900 1.0
Cu Cu13 1 0.25000000 0.17893500 0.60470100 1.0
Cu Cu14 1 0.75000000 0.32106500 0.10470100 1.0
Cu Cu15 1 0.75000000 0.82106500 0.39529900 1.0
Cu Cu16 1 0.25000000 0.66795900 0.70224000 1.0
Cu Cu17 1 0.25000000 0.16795900 0.79776000 1.0
Cu Cu18 1 0.75000000 0.33204100 0.29776000 1.0
Cu Cu19 1 0.75000000 0.83204100 0.20224000 1.0
|
12 | 13,769 | mp-2400 | -1.078382 | 1.2566 | NaS | 0 | ['Na', 'S'] | # generated using pymatgen
data_NaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51430988
_cell_length_b 4.51430988
_cell_length_c 10.28414900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999822
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaS
_chemical_formula_sum 'Na4 S4'
_cell_volume 181.50213345
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.00000000 0.00000000 0.50000000 1
Na Na2 1 0.33333300 0.66666700 0.25000000 1
Na Na3 1 0.66666700 0.33333300 0.75000000 1
S S4 1 0.33333300 0.66666700 0.64455100 1
S S5 1 0.66666700 0.33333300 0.14455100 1
S S6 1 0.66666700 0.33333300 0.35544900 1
S S7 1 0.33333300 0.66666700 0.85544900 1
| 194 | 194 | # generated using pymatgen
data_NaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51430988
_cell_length_b 4.51430988
_cell_length_c 10.28414900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaS
_chemical_formula_sum 'Na4 S4'
_cell_volume 181.50213033
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.33333333 0.66666667 0.25000000 1.0
Na Na3 1 0.66666667 0.33333333 0.75000000 1.0
S S4 1 0.33333333 0.66666667 0.64455100 1.0
S S5 1 0.66666667 0.33333333 0.14455100 1.0
S S6 1 0.66666667 0.33333333 0.35544900 1.0
S S7 1 0.33333333 0.66666667 0.85544900 1.0
|
13 | 36,398 | mp-755297 | -1.742646 | 2.5515 | Li2CoO2 | 0.039063 | ['Co', 'Li', 'O'] | # generated using pymatgen
data_Li2CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15302050
_cell_length_b 3.15302050
_cell_length_c 5.12425300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001056
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoO2
_chemical_formula_sum 'Li2 Co1 O2'
_cell_volume 44.11789059
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333300 0.66666700 0.64253100 1
Li Li1 1 0.66666700 0.33333300 0.35746900 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.33333300 0.66666700 0.23712700 1
O O4 1 0.66666700 0.33333300 0.76287300 1
| 164 | 164 | # generated using pymatgen
data_Li2CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15302050
_cell_length_b 3.15302050
_cell_length_c 5.12425300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoO2
_chemical_formula_sum 'Li2 Co1 O2'
_cell_volume 44.11789518
_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 0.33333333 0.66666667 0.64253100 1.0
Li Li1 1 0.66666667 0.33333333 0.35746900 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.33333333 0.66666667 0.23712700 1.0
O O4 1 0.66666667 0.33333333 0.76287300 1.0
|
14 | 43,580 | mp-1112148 | -1.157469 | 1.4011 | Cs2NaMoI6 | 0.071358 | ['Cs', 'I', 'Mo', 'Na'] | # generated using pymatgen
data_Cs2NaMoI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51144998
_cell_length_b 8.51144998
_cell_length_c 8.51144998
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaMoI6
_chemical_formula_sum 'Cs2 Na1 Mo1 I6'
_cell_volume 436.00920300
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.76522800 0.23477200 0.23477200 1
I I5 1 0.23477200 0.23477200 0.76522800 1
I I6 1 0.23477200 0.76522800 0.76522800 1
I I7 1 0.23477200 0.76522800 0.23477200 1
I I8 1 0.76522800 0.23477200 0.76522800 1
I I9 1 0.76522800 0.76522800 0.23477200 1
| 225 | 225 | # generated using pymatgen
data_Cs2NaMoI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.03700800
_cell_length_b 12.03700800
_cell_length_c 12.03700800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaMoI6
_chemical_formula_sum 'Cs8 Na4 Mo4 I24'
_cell_volume 1744.03681077
_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 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.23477200 0.00000000 1.0
I I17 1 0.73477200 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.76522800 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.73477200 1.0
I I20 1 0.00000000 0.50000000 0.26522800 1.0
I I21 1 0.76522800 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.73477200 0.50000000 1.0
I I23 1 0.73477200 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.26522800 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.23477200 1.0
I I26 1 0.00000000 0.00000000 0.76522800 1.0
I I27 1 0.76522800 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.23477200 0.50000000 1.0
I I29 1 0.23477200 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.76522800 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.23477200 1.0
I I32 1 0.50000000 0.50000000 0.76522800 1.0
I I33 1 0.26522800 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.73477200 0.00000000 1.0
I I35 1 0.23477200 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.26522800 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.73477200 1.0
I I38 1 0.50000000 0.00000000 0.26522800 1.0
I I39 1 0.26522800 0.50000000 0.00000000 1.0
|
15 | 44,826 | mp-20950 | -1.000601 | 0 | Nd(SiPt)2 | 0.076362 | ['Nd', 'Si', 'Pt'] | # generated using pymatgen
data_Nd(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82843910
_cell_length_b 5.82843910
_cell_length_c 5.82843910
_cell_angle_alpha 137.21871120
_cell_angle_beta 137.21871120
_cell_angle_gamma 62.10171091
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(SiPt)2
_chemical_formula_sum 'Nd1 Si2 Pt2'
_cell_volume 90.25702145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62011200 0.62011200 0.00000000 1
Si Si2 1 0.37988800 0.37988800 0.00000000 1
Pt Pt3 1 0.75000000 0.25000000 0.50000000 1
Pt Pt4 1 0.25000000 0.75000000 0.50000000 1
| 139 | 139 | # generated using pymatgen
data_Nd(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25155200
_cell_length_b 4.25155200
_cell_length_c 9.98656200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(SiPt)2
_chemical_formula_sum 'Nd2 Si4 Pt4'
_cell_volume 180.51404287
_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 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.87988800 1.0
Si Si3 1 0.00000000 0.00000000 0.62011200 1.0
Si Si4 1 0.00000000 0.00000000 0.37988800 1.0
Si Si5 1 0.50000000 0.50000000 0.12011200 1.0
Pt Pt6 1 0.50000000 0.00000000 0.75000000 1.0
Pt Pt7 1 0.00000000 0.50000000 0.75000000 1.0
Pt Pt8 1 0.00000000 0.50000000 0.25000000 1.0
Pt Pt9 1 0.50000000 0.00000000 0.25000000 1.0
|
16 | 6,502 | mp-1019278 | -0.835395 | 0 | TbGeAu | 0 | ['Au', 'Ge', 'Tb'] | # generated using pymatgen
data_TbGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48471018
_cell_length_b 4.48471018
_cell_length_c 7.38158900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000270
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGeAu
_chemical_formula_sum 'Tb2 Ge2 Au2'
_cell_volume 128.57284260
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.75005700 1
Tb Tb1 1 0.00000000 0.00000000 0.25005700 1
Ge Ge2 1 0.66666700 0.33333300 0.95591500 1
Ge Ge3 1 0.33333300 0.66666700 0.45591500 1
Au Au4 1 0.66666700 0.33333300 0.53402800 1
Au Au5 1 0.33333300 0.66666700 0.03402800 1
| 186 | 186 | # generated using pymatgen
data_TbGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48471018
_cell_length_b 4.48471018
_cell_length_c 7.38158900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGeAu
_chemical_formula_sum 'Tb2 Ge2 Au2'
_cell_volume 128.57284592
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.75005700 1.0
Tb Tb1 1 0.00000000 0.00000000 0.25005700 1.0
Ge Ge2 1 0.66666667 0.33333333 0.95591500 1.0
Ge Ge3 1 0.33333333 0.66666667 0.45591500 1.0
Au Au4 1 0.66666667 0.33333333 0.53402800 1.0
Au Au5 1 0.33333333 0.66666667 0.03402800 1.0
|
17 | 10,841 | mp-547792 | -2.053321 | 2.6838 | KSbO3 | 0 | ['K', 'O', 'Sb'] | # generated using pymatgen
data_KSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97041255
_cell_length_b 6.97041255
_cell_length_c 6.97041317
_cell_angle_alpha 46.25064804
_cell_angle_beta 46.25064804
_cell_angle_gamma 46.25064605
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSbO3
_chemical_formula_sum 'K2 Sb2 O6'
_cell_volume 161.28228927
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.63891600 0.63891600 0.63891600 1
K K1 1 0.36108400 0.36108400 0.36108400 1
Sb Sb2 1 0.83575700 0.83575700 0.83575700 1
Sb Sb3 1 0.16424300 0.16424300 0.16424300 1
O O4 1 0.83554400 0.03492800 0.44264800 1
O O5 1 0.44264800 0.83554400 0.03492800 1
O O6 1 0.03492800 0.44264800 0.83554400 1
O O7 1 0.16445600 0.96507200 0.55735200 1
O O8 1 0.55735200 0.16445600 0.96507200 1
O O9 1 0.96507200 0.55735200 0.16445600 1
| 148 | 148 | # generated using pymatgen
data_KSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47517024
_cell_length_b 5.47517024
_cell_length_c 18.63725881
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSbO3
_chemical_formula_sum 'K6 Sb6 O18'
_cell_volume 483.84685435
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333333 0.66666667 0.02775067 1.0
K K1 1 0.33333333 0.66666667 0.30558267 1.0
K K2 1 0.00000000 0.00000000 0.36108400 1.0
K K3 1 0.00000000 0.00000000 0.63891600 1.0
K K4 1 0.66666667 0.33333333 0.69441733 1.0
K K5 1 0.66666667 0.33333333 0.97224933 1.0
Sb Sb6 1 0.00000000 0.00000000 0.16424300 1.0
Sb Sb7 1 0.66666667 0.33333333 0.16909033 1.0
Sb Sb8 1 0.66666667 0.33333333 0.49757633 1.0
Sb Sb9 1 0.33333333 0.66666667 0.50242367 1.0
Sb Sb10 1 0.33333333 0.66666667 0.83090967 1.0
Sb Sb11 1 0.00000000 0.00000000 0.83575700 1.0
O O12 1 0.32839200 0.06450400 0.22896000 1.0
O O13 1 0.73611200 0.67160800 0.22896000 1.0
O O14 1 0.93549600 0.26388800 0.22896000 1.0
O O15 1 0.33827467 0.26882933 0.10437333 1.0
O O16 1 0.93055467 0.66172533 0.10437333 1.0
O O17 1 0.73117067 0.06944533 0.10437333 1.0
O O18 1 0.99505867 0.39783733 0.56229333 1.0
O O19 1 0.40277867 0.00494133 0.56229333 1.0
O O20 1 0.60216267 0.59722133 0.56229333 1.0
O O21 1 0.00494133 0.60216267 0.43770667 1.0
O O22 1 0.59722133 0.99505867 0.43770667 1.0
O O23 1 0.39783733 0.40277867 0.43770667 1.0
O O24 1 0.66172533 0.73117067 0.89562667 1.0
O O25 1 0.06944533 0.33827467 0.89562667 1.0
O O26 1 0.26882933 0.93055467 0.89562667 1.0
O O27 1 0.67160800 0.93549600 0.77104000 1.0
O O28 1 0.26388800 0.32839200 0.77104000 1.0
O O29 1 0.06450400 0.73611200 0.77104000 1.0
|
18 | 39,799 | mp-16341 | -0.275064 | 0 | Li2HgGe | 0.052238 | ['Li', 'Hg', 'Ge'] | # generated using pymatgen
data_Li2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57798608
_cell_length_b 4.57798608
_cell_length_c 4.57798608
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HgGe
_chemical_formula_sum 'Li2 Hg1 Ge1'
_cell_volume 67.84352504
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
| 225 | 225 | # generated using pymatgen
data_Li2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47425000
_cell_length_b 6.47425000
_cell_length_c 6.47425000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HgGe
_chemical_formula_sum 'Li8 Hg4 Ge4'
_cell_volume 271.37410048
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.75000000 0.25000000 0.75000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.25000000 0.25000000 0.25000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg8 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1.0
|
19 | 32,670 | mp-1215947 | -0.507097 | 0 | YLu(BIr)8 | 0.026723 | ['B', 'Ir', 'Lu', 'Y'] | # generated using pymatgen
data_YLu(BIr)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39752700
_cell_length_b 5.39752700
_cell_length_c 7.45430100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YLu(BIr)8
_chemical_formula_sum 'Y1 Lu1 B8 Ir8'
_cell_volume 217.16837030
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.50000000 1
Lu Lu1 1 0.50000000 0.50000000 0.00000000 1
B B2 1 0.32714300 0.00000000 0.15310900 1
B B3 1 0.67285700 0.00000000 0.15310900 1
B B4 1 0.50000000 0.82774800 0.65355500 1
B B5 1 0.50000000 0.17225200 0.65355500 1
B B6 1 0.17225200 0.50000000 0.34644500 1
B B7 1 0.82774800 0.50000000 0.34644500 1
B B8 1 0.00000000 0.67285700 0.84689100 1
B B9 1 0.00000000 0.32714300 0.84689100 1
Ir Ir10 1 0.75073500 0.00000000 0.85684400 1
Ir Ir11 1 0.24926500 0.00000000 0.85684400 1
Ir Ir12 1 0.50000000 0.25152900 0.35359300 1
Ir Ir13 1 0.50000000 0.74847100 0.35359300 1
Ir Ir14 1 0.74847100 0.50000000 0.64640700 1
Ir Ir15 1 0.25152900 0.50000000 0.64640700 1
Ir Ir16 1 0.00000000 0.24926500 0.14315600 1
Ir Ir17 1 0.00000000 0.75073500 0.14315600 1
| 115 | 115 | # generated using pymatgen
data_YLu(BIr)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39752700
_cell_length_b 5.39752700
_cell_length_c 7.45430100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YLu(BIr)8
_chemical_formula_sum 'Y1 Lu1 B8 Ir8'
_cell_volume 217.16837030
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu1 1 0.50000000 0.50000000 0.00000000 1.0
B B2 1 0.32714300 0.00000000 0.15310900 1.0
B B3 1 0.67285700 0.00000000 0.15310900 1.0
B B4 1 0.50000000 0.82774800 0.65355500 1.0
B B5 1 0.50000000 0.17225200 0.65355500 1.0
B B6 1 0.17225200 0.50000000 0.34644500 1.0
B B7 1 0.82774800 0.50000000 0.34644500 1.0
B B8 1 0.00000000 0.67285700 0.84689100 1.0
B B9 1 0.00000000 0.32714300 0.84689100 1.0
Ir Ir10 1 0.75073500 0.00000000 0.85684400 1.0
Ir Ir11 1 0.24926500 0.00000000 0.85684400 1.0
Ir Ir12 1 0.50000000 0.25152900 0.35359300 1.0
Ir Ir13 1 0.50000000 0.74847100 0.35359300 1.0
Ir Ir14 1 0.74847100 0.50000000 0.64640700 1.0
Ir Ir15 1 0.25152900 0.50000000 0.64640700 1.0
Ir Ir16 1 0.00000000 0.24926500 0.14315600 1.0
Ir Ir17 1 0.00000000 0.75073500 0.14315600 1.0
|
20 | 34,263 | mp-1224950 | -0.229693 | 0 | FeCoSb4 | 0.030465 | ['Co', 'Fe', 'Sb'] | # generated using pymatgen
data_FeCoSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27083900
_cell_length_b 5.74183700
_cell_length_c 6.47423013
_cell_angle_alpha 89.86441176
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoSb4
_chemical_formula_sum 'Fe1 Co1 Sb4'
_cell_volume 121.58974380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
Sb Sb2 1 0.50000000 0.30450600 0.14381200 1
Sb Sb3 1 0.50000000 0.69549400 0.85618800 1
Sb Sb4 1 0.00000000 0.80492500 0.35446100 1
Sb Sb5 1 0.00000000 0.19507500 0.64553900 1
| 10 | 10 | # generated using pymatgen
data_FeCoSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74183700
_cell_length_b 3.27083900
_cell_length_c 6.47423013
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13558824
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoSb4
_chemical_formula_sum 'Fe1 Co1 Sb4'
_cell_volume 121.58974383
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb2 1 0.69549400 0.50000000 0.14381200 1.0
Sb Sb3 1 0.30450600 0.50000000 0.85618800 1.0
Sb Sb4 1 0.19507500 0.00000000 0.35446100 1.0
Sb Sb5 1 0.80492500 0.00000000 0.64553900 1.0
|
21 | 8,456 | mp-867272 | -0.221279 | 0 | LiAlCu2 | 0 | ['Li', 'Al', 'Cu'] | # generated using pymatgen
data_LiAlCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15647407
_cell_length_b 4.15647407
_cell_length_c 4.15647407
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAlCu2
_chemical_formula_sum 'Li1 Al1 Cu2'
_cell_volume 50.77620380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 | # generated using pymatgen
data_LiAlCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87814200
_cell_length_b 5.87814200
_cell_length_c 5.87814200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAlCu2
_chemical_formula_sum 'Li4 Al4 Cu8'
_cell_volume 203.10481533
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.75000000 1.0
|
22 | 23,601 | mp-1185774 | -0.034071 | 0 | Mg2Sc | 0.005373 | ['Mg', 'Sc'] | # generated using pymatgen
data_Mg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45343521
_cell_length_b 8.45343521
_cell_length_c 5.17871400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.76735609
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sc
_chemical_formula_sum 'Mg4 Sc2'
_cell_volume 140.02418467
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.11099800 0.88900200 0.25000000 1
Mg Mg1 1 0.77704300 0.22295700 0.25000000 1
Mg Mg2 1 0.88900200 0.11099800 0.75000000 1
Mg Mg3 1 0.22295700 0.77704300 0.75000000 1
Sc Sc4 1 0.44395400 0.55604600 0.25000000 1
Sc Sc5 1 0.55604600 0.44395400 0.75000000 1
| 63 | 63 | # generated using pymatgen
data_Mg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25967000
_cell_length_b 16.58966000
_cell_length_c 5.17871400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sc
_chemical_formula_sum 'Mg8 Sc4'
_cell_volume 280.04836936
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.88900200 0.25000000 1.0
Mg Mg1 1 0.50000000 0.72295700 0.25000000 1.0
Mg Mg2 1 0.50000000 0.61099800 0.75000000 1.0
Mg Mg3 1 0.00000000 0.77704300 0.75000000 1.0
Mg Mg4 1 0.50000000 0.38900200 0.25000000 1.0
Mg Mg5 1 0.00000000 0.22295700 0.25000000 1.0
Mg Mg6 1 0.00000000 0.11099800 0.75000000 1.0
Mg Mg7 1 0.50000000 0.27704300 0.75000000 1.0
Sc Sc8 1 0.00000000 0.55604600 0.25000000 1.0
Sc Sc9 1 0.50000000 0.94395400 0.75000000 1.0
Sc Sc10 1 0.50000000 0.05604600 0.25000000 1.0
Sc Sc11 1 0.00000000 0.44395400 0.75000000 1.0
|
23 | 25,953 | mp-776164 | -2.821977 | 3.0526 | LiFeF4 | 0.009247 | ['F', 'Fe', 'Li'] | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77274800
_cell_length_b 5.64939900
_cell_length_c 5.65908464
_cell_angle_alpha 65.36232642
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li2 Fe2 F8'
_cell_volume 138.69562552
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
Fe Fe2 1 0.50000000 0.00000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.70688400 0.85756800 0.83976300 1
F F5 1 0.79311600 0.85756800 0.33976300 1
F F6 1 0.31454200 0.67292700 0.63758000 1
F F7 1 0.18545800 0.67292700 0.13758000 1
F F8 1 0.81454200 0.32707300 0.86242000 1
F F9 1 0.68545800 0.32707300 0.36242000 1
F F10 1 0.20688400 0.14243200 0.66023700 1
F F11 1 0.29311600 0.14243200 0.16023700 1
| 14 | 14 | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64939900
_cell_length_b 4.77274800
_cell_length_c 5.65908464
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.63767358
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li2 Fe2 F8'
_cell_volume 138.69562560
_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 0.00000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe2 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1.0
F F4 1 0.14243200 0.29311600 0.83976300 1.0
F F5 1 0.14243200 0.20688400 0.33976300 1.0
F F6 1 0.32707300 0.68545800 0.63758000 1.0
F F7 1 0.32707300 0.81454200 0.13758000 1.0
F F8 1 0.67292700 0.18545800 0.86242000 1.0
F F9 1 0.67292700 0.31454200 0.36242000 1.0
F F10 1 0.85756800 0.79311600 0.66023700 1.0
F F11 1 0.85756800 0.70688400 0.16023700 1.0
|
24 | 17,826 | mp-30875 | -0.333133 | 0.0452 | Ti2Sn | 0 | ['Ti', 'Sn'] | # generated using pymatgen
data_Ti2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75322646
_cell_length_b 4.75322646
_cell_length_c 5.64179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000644
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Sn
_chemical_formula_sum 'Ti4 Sn2'
_cell_volume 110.38875639
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.66666700 0.33333300 0.25000000 1
Ti Ti1 1 0.33333300 0.66666700 0.75000000 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1
Sn Sn4 1 0.66666700 0.33333300 0.75000000 1
Sn Sn5 1 0.33333300 0.66666700 0.25000000 1
| 194 | 194 | # generated using pymatgen
data_Ti2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75322646
_cell_length_b 4.75322646
_cell_length_c 5.64179400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Sn
_chemical_formula_sum 'Ti4 Sn2'
_cell_volume 110.38876344
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.66666667 0.33333333 0.25000000 1.0
Ti Ti1 1 0.33333333 0.66666667 0.75000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn4 1 0.66666667 0.33333333 0.75000000 1.0
Sn Sn5 1 0.33333333 0.66666667 0.25000000 1.0
|
25 | 11,244 | mp-15822 | -0.699879 | 0 | LiSmGe | 0 | ['Ge', 'Li', 'Sm'] | # generated using pymatgen
data_LiSmGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22309545
_cell_length_b 7.22309545
_cell_length_c 4.33438400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999500
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSmGe
_chemical_formula_sum 'Li3 Sm3 Ge3'
_cell_volume 195.84150884
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.23294100 0.00000000 0.50000000 1
Li Li1 1 0.76705900 0.76705900 0.50000000 1
Li Li2 1 0.00000000 0.23294100 0.50000000 1
Sm Sm3 1 0.00000000 0.57949400 0.00000000 1
Sm Sm4 1 0.57949400 0.00000000 0.00000000 1
Sm Sm5 1 0.42050600 0.42050600 0.00000000 1
Ge Ge6 1 0.33333300 0.66666700 0.50000000 1
Ge Ge7 1 0.66666700 0.33333300 0.50000000 1
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1
| 189 | 189 | # generated using pymatgen
data_LiSmGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22309545
_cell_length_b 7.22309545
_cell_length_c 4.33438400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSmGe
_chemical_formula_sum 'Li3 Sm3 Ge3'
_cell_volume 195.84149873
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.23294100 0.00000000 0.50000000 1.0
Li Li1 1 0.76705900 0.76705900 0.50000000 1.0
Li Li2 1 0.00000000 0.23294100 0.50000000 1.0
Sm Sm3 1 0.00000000 0.57949400 0.00000000 1.0
Sm Sm4 1 0.57949400 0.00000000 0.00000000 1.0
Sm Sm5 1 0.42050600 0.42050600 0.00000000 1.0
Ge Ge6 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1.0
|
26 | 40,065 | mp-1111567 | -3.297337 | 4.7378 | K2ScTlF6 | 0.054022 | ['F', 'K', 'Sc', 'Tl'] | # generated using pymatgen
data_K2ScTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60952649
_cell_length_b 6.60952649
_cell_length_c 6.60952649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ScTlF6
_chemical_formula_sum 'K2 Sc1 Tl1 F6'
_cell_volume 204.17193478
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.78260000 0.21740000 0.21740000 1
F F5 1 0.21740000 0.21740000 0.78260000 1
F F6 1 0.21740000 0.78260000 0.78260000 1
F F7 1 0.21740000 0.78260000 0.21740000 1
F F8 1 0.78260000 0.21740000 0.78260000 1
F F9 1 0.78260000 0.78260000 0.21740000 1
| 225 | 225 | # generated using pymatgen
data_K2ScTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34728200
_cell_length_b 9.34728200
_cell_length_c 9.34728200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ScTlF6
_chemical_formula_sum 'K8 Sc4 Tl4 F24'
_cell_volume 816.68773993
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.00000000 0.21740000 0.00000000 1.0
F F17 1 0.71740000 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78260000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71740000 1.0
F F20 1 0.00000000 0.50000000 0.28260000 1.0
F F21 1 0.78260000 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71740000 0.50000000 1.0
F F23 1 0.71740000 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28260000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21740000 1.0
F F26 1 0.00000000 0.00000000 0.78260000 1.0
F F27 1 0.78260000 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21740000 0.50000000 1.0
F F29 1 0.21740000 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78260000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21740000 1.0
F F32 1 0.50000000 0.50000000 0.78260000 1.0
F F33 1 0.28260000 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71740000 0.00000000 1.0
F F35 1 0.21740000 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28260000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71740000 1.0
F F38 1 0.50000000 0.00000000 0.28260000 1.0
F F39 1 0.28260000 0.50000000 0.00000000 1.0
|
27 | 41,855 | mp-684705 | -2.826178 | 1.3135 | CaLaMnMoO6 | 0.063149 | ['Ca', 'La', 'Mn', 'Mo', 'O'] | # generated using pymatgen
data_CaLaMnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60984294
_cell_length_b 5.77462000
_cell_length_c 8.07235025
_cell_angle_alpha 89.99872078
_cell_angle_beta 90.72030227
_cell_angle_gamma 90.00005527
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaMnMoO6
_chemical_formula_sum 'Ca2 La2 Mn2 Mo2 O12'
_cell_volume 261.48079084
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.48869200 0.44462200 0.25447900 1
Ca Ca1 1 0.98869500 0.05539500 0.75446900 1
La La2 1 0.00912300 0.94712900 0.24360600 1
La La3 1 0.50913800 0.55286500 0.74360600 1
Mn Mn4 1 0.00032400 0.49761900 0.99987200 1
Mn Mn5 1 0.50033100 0.00233700 0.49986400 1
Mo Mo6 1 0.50057900 0.00207200 0.99892500 1
Mo Mo7 1 0.00058700 0.49791200 0.49893300 1
O O8 1 0.09850000 0.46014200 0.74287700 1
O O9 1 0.59845600 0.03985900 0.24286200 1
O O10 1 0.17929200 0.21834300 0.44778300 1
O O11 1 0.67932700 0.28165100 0.94774500 1
O O12 1 0.20608100 0.19273100 0.05127200 1
O O13 1 0.70608500 0.30726000 0.55128300 1
O O14 1 0.29624600 0.69015500 0.44844000 1
O O15 1 0.79625500 0.80986100 0.94845700 1
O O16 1 0.32456800 0.72017300 0.05483000 1
O O17 1 0.82460800 0.77985200 0.55480100 1
O O18 1 0.39656500 0.96449000 0.75794500 1
O O19 1 0.89654900 0.53553300 0.25794800 1
| 7 | 7 | # generated using pymatgen
data_CaLaMnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60984294
_cell_length_b 5.77462000
_cell_length_c 9.77213395
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.31072381
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaMnMoO6
_chemical_formula_sum 'Ca2 La2 Mn2 Mo2 O12'
_cell_volume 261.48079097
_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 0.76578700 0.69461350 0.25447900 1.0
Ca Ca1 1 0.76578700 0.30538650 0.75447900 1.0
La La2 1 0.23448300 0.19712050 0.24360600 1.0
La La3 1 0.23448300 0.80287950 0.74360600 1.0
Mn Mn4 1 0.99954800 0.74761050 0.99987200 1.0
Mn Mn5 1 0.99954800 0.25238950 0.49987200 1.0
Mo Mo6 1 0.49834600 0.25206350 0.99892500 1.0
Mo Mo7 1 0.49834600 0.74793650 0.49892500 1.0
O O8 1 0.64437700 0.71013350 0.74287700 1.0
O O9 1 0.64437700 0.28986650 0.24287700 1.0
O O10 1 0.26849100 0.46833450 0.44778300 1.0
O O11 1 0.26849100 0.53166550 0.94778300 1.0
O O12 1 0.84519100 0.44272250 0.05127200 1.0
O O13 1 0.84519100 0.55727750 0.55127200 1.0
O O14 1 0.15219400 0.94014650 0.44844000 1.0
O O15 1 0.15219400 0.05985350 0.94844000 1.0
O O16 1 0.73026200 0.97016450 0.05483000 1.0
O O17 1 0.73026200 0.02983550 0.55483000 1.0
O O18 1 0.36138000 0.21448150 0.75794500 1.0
O O19 1 0.36138000 0.78551850 0.25794500 1.0
|
28 | 11,793 | mp-2832 | -0.810392 | 0 | Cr2Se3 | 0 | ['Cr', 'Se'] | # generated using pymatgen
data_Cr2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94430285
_cell_length_b 6.94430285
_cell_length_c 6.94430231
_cell_angle_alpha 54.49979547
_cell_angle_beta 54.49979547
_cell_angle_gamma 54.49979337
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2Se3
_chemical_formula_sum 'Cr4 Se6'
_cell_volume 206.43030664
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 0.50000000 0.50000000 0.50000000 1
Cr Cr2 1 0.67609500 0.67609500 0.67609500 1
Cr Cr3 1 0.32390500 0.32390500 0.32390500 1
Se Se4 1 0.73792400 0.09583300 0.40375100 1
Se Se5 1 0.40375100 0.73792400 0.09583300 1
Se Se6 1 0.09583300 0.40375100 0.73792400 1
Se Se7 1 0.26207600 0.90416700 0.59624900 1
Se Se8 1 0.59624900 0.26207600 0.90416700 1
Se Se9 1 0.90416700 0.59624900 0.26207600 1
| 148 | 148 | # generated using pymatgen
data_Cr2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35920799
_cell_length_b 6.35920799
_cell_length_c 17.68308450
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2Se3
_chemical_formula_sum 'Cr12 Se18'
_cell_volume 619.29092156
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.33333333 0.66666667 0.16666667 1.0
Cr Cr2 1 0.66666667 0.33333333 0.00942833 1.0
Cr Cr3 1 0.00000000 0.00000000 0.32390500 1.0
Cr Cr4 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr5 1 1.00000000 0.00000000 0.50000000 1.0
Cr Cr6 1 0.33333333 0.66666667 0.34276167 1.0
Cr Cr7 1 0.66666667 0.33333333 0.65723833 1.0
Cr Cr8 1 0.33333333 0.66666667 0.66666667 1.0
Cr Cr9 1 0.66666667 0.33333333 0.83333333 1.0
Cr Cr10 1 0.00000000 0.00000000 0.67609500 1.0
Cr Cr11 1 0.33333333 0.66666667 0.99057167 1.0
Se Se12 1 0.65875467 0.67541833 0.07916933 1.0
Se Se13 1 0.32458167 0.98333633 0.07916933 1.0
Se Se14 1 0.01666367 0.34124533 0.07916933 1.0
Se Se15 1 0.00791200 0.65791500 0.25416400 1.0
Se Se16 1 0.34208500 0.34999700 0.25416400 1.0
Se Se17 1 0.65000300 0.99208800 0.25416400 1.0
Se Se18 1 0.32542133 0.00875167 0.41250267 1.0
Se Se19 1 0.99124833 0.31666967 0.41250267 1.0
Se Se20 1 0.68333033 0.67457867 0.41250267 1.0
Se Se21 1 0.67457867 0.99124833 0.58749733 1.0
Se Se22 1 0.00875167 0.68333033 0.58749733 1.0
Se Se23 1 0.31666967 0.32542133 0.58749733 1.0
Se Se24 1 0.99208800 0.34208500 0.74583600 1.0
Se Se25 1 0.65791500 0.65000300 0.74583600 1.0
Se Se26 1 0.34999700 0.00791200 0.74583600 1.0
Se Se27 1 0.34124533 0.32458167 0.92083067 1.0
Se Se28 1 0.67541833 0.01666367 0.92083067 1.0
Se Se29 1 0.98333633 0.65875467 0.92083067 1.0
|
29 | 8,957 | mp-865364 | -0.362179 | 0 | DyTaRu2 | 0 | ['Dy', 'Ta', 'Ru'] | # generated using pymatgen
data_DyTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63105444
_cell_length_b 4.63105444
_cell_length_c 4.63105444
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTaRu2
_chemical_formula_sum 'Dy1 Ta1 Ru2'
_cell_volume 70.23032234
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.25000000 0.25000000 0.25000000 1
| 225 | 225 | # generated using pymatgen
data_DyTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54930000
_cell_length_b 6.54930000
_cell_length_c 6.54930000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTaRu2
_chemical_formula_sum 'Dy4 Ta4 Ru8'
_cell_volume 280.92128901
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta4 1 0.00000000 0.50000000 0.00000000 1.0
Ta Ta5 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta6 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.75000000 1.0
|
30 | 18,692 | mp-12571 | -0.630917 | 0 | HfBeSi | 0 | ['Hf', 'Be', 'Si'] | # generated using pymatgen
data_HfBeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70796845
_cell_length_b 3.70796845
_cell_length_c 7.13466800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000797
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBeSi
_chemical_formula_sum 'Hf2 Be2 Si2'
_cell_volume 84.95255111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1
Be Be2 1 0.33333300 0.66666700 0.25000000 1
Be Be3 1 0.66666700 0.33333300 0.75000000 1
Si Si4 1 0.33333300 0.66666700 0.75000000 1
Si Si5 1 0.66666700 0.33333300 0.25000000 1
| 194 | 194 | # generated using pymatgen
data_HfBeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70796845
_cell_length_b 3.70796845
_cell_length_c 7.13466800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBeSi
_chemical_formula_sum 'Hf2 Be2 Si2'
_cell_volume 84.95255809
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0
Be Be2 1 0.33333333 0.66666667 0.25000000 1.0
Be Be3 1 0.66666667 0.33333333 0.75000000 1.0
Si Si4 1 0.33333333 0.66666667 0.75000000 1.0
Si Si5 1 0.66666667 0.33333333 0.25000000 1.0
|
31 | 36,251 | mp-1225679 | -0.614645 | 0 | ErGaNi | 0.039164 | ['Er', 'Ga', 'Ni'] | # generated using pymatgen
data_ErGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17836800
_cell_length_b 5.26181399
_cell_length_c 5.69279526
_cell_angle_alpha 93.14931318
_cell_angle_beta 111.52992972
_cell_angle_gamma 66.60635141
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaNi
_chemical_formula_sum 'Er2 Ga2 Ni2'
_cell_volume 106.25147785
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.74436800 0.69912800 0.18786400 1
Er Er1 1 0.25563200 0.30087200 0.81213600 1
Ga Ga2 1 0.57379900 0.25179500 0.39939200 1
Ga Ga3 1 0.42620100 0.74820500 0.60060800 1
Ni Ni4 1 0.04680100 0.11226400 0.20586600 1
Ni Ni5 1 0.95319900 0.88773600 0.79413400 1
| 12 | 12 | # generated using pymatgen
data_ErGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.65857150
_cell_length_b 4.17836800
_cell_length_c 6.77695710
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.01497505
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGaNi
_chemical_formula_sum 'Er4 Ga4 Ni4'
_cell_volume 212.50295540
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.44349600 0.00000000 0.18786400 1.0
Er Er1 1 0.55650400 0.00000000 0.81213600 1.0
Er Er2 1 0.94349600 0.50000000 0.18786400 1.0
Er Er3 1 0.05650400 0.50000000 0.81213600 1.0
Ga Ga4 1 0.32559350 0.50000000 0.39939200 1.0
Ga Ga5 1 0.67440650 0.50000000 0.60060800 1.0
Ga Ga6 1 0.82559350 0.00000000 0.39939200 1.0
Ga Ga7 1 0.17440650 0.00000000 0.60060800 1.0
Ni Ni8 1 0.15906500 0.00000000 0.20586600 1.0
Ni Ni9 1 0.84093500 0.00000000 0.79413400 1.0
Ni Ni10 1 0.65906500 0.50000000 0.20586600 1.0
Ni Ni11 1 0.34093500 0.50000000 0.79413400 1.0
|
32 | 34,048 | mp-1102038 | -0.263293 | 2.9992 | MgH2 | 0.031086 | ['H', 'Mg'] | # generated using pymatgen
data_MgH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82323400
_cell_length_b 4.82323400
_cell_length_c 4.82323400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgH2
_chemical_formula_sum 'Mg4 H8'
_cell_volume 112.20572001
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.15191500 0.84808500 0.34808500 1
H H5 1 0.84808500 0.34808500 0.15191500 1
H H6 1 0.34808500 0.15191500 0.84808500 1
H H7 1 0.65191500 0.65191500 0.65191500 1
H H8 1 0.84808500 0.15191500 0.65191500 1
H H9 1 0.15191500 0.65191500 0.84808500 1
H H10 1 0.65191500 0.84808500 0.15191500 1
H H11 1 0.34808500 0.34808500 0.34808500 1
| 205 | 205 | # generated using pymatgen
data_MgH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82323400
_cell_length_b 4.82323400
_cell_length_c 4.82323400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgH2
_chemical_formula_sum 'Mg4 H8'
_cell_volume 112.20572001
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1.0
H H4 1 0.15191500 0.84808500 0.34808500 1.0
H H5 1 0.84808500 0.34808500 0.15191500 1.0
H H6 1 0.34808500 0.15191500 0.84808500 1.0
H H7 1 0.65191500 0.65191500 0.65191500 1.0
H H8 1 0.84808500 0.15191500 0.65191500 1.0
H H9 1 0.15191500 0.65191500 0.84808500 1.0
H H10 1 0.65191500 0.84808500 0.15191500 1.0
H H11 1 0.34808500 0.34808500 0.34808500 1.0
|
33 | 23,613 | mp-1187002 | -0.204186 | 0 | Sm2MgCd | 0.005349 | ['Cd', 'Mg', 'Sm'] | # generated using pymatgen
data_Sm2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41506899
_cell_length_b 5.41506899
_cell_length_c 5.41506899
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2MgCd
_chemical_formula_sum 'Sm2 Mg1 Cd1'
_cell_volume 112.27859856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.25000000 0.25000000 0.25000000 1
Sm Sm1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
| 225 | 225 | # generated using pymatgen
data_Sm2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65806401
_cell_length_b 7.65806401
_cell_length_c 7.65806401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2MgCd
_chemical_formula_sum 'Sm8 Mg4 Cd4'
_cell_volume 449.11439544
_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
Sm Sm0 1 0.75000000 0.25000000 0.75000000 1.0
Sm Sm1 1 0.75000000 0.25000000 0.25000000 1.0
Sm Sm2 1 0.75000000 0.75000000 0.25000000 1.0
Sm Sm3 1 0.75000000 0.75000000 0.75000000 1.0
Sm Sm4 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm5 1 0.25000000 0.25000000 0.75000000 1.0
Sm Sm6 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
|
34 | 20,763 | mp-15634 | -3.299204 | 0 | Cs2NaTiF6 | 0.000447 | ['Cs', 'F', 'Na', 'Ti'] | # generated using pymatgen
data_Cs2NaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09355233
_cell_length_b 11.09355233
_cell_length_c 11.09355250
_cell_angle_alpha 33.45975831
_cell_angle_beta 33.45975831
_cell_angle_gamma 33.45976157
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaTiF6
_chemical_formula_sum 'Cs4 Na2 Ti2 F12'
_cell_volume 369.60845261
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.71844200 0.71844200 0.71844200 1
Cs Cs1 1 0.28155800 0.28155800 0.28155800 1
Cs Cs2 1 0.87201300 0.87201300 0.87201300 1
Cs Cs3 1 0.12798700 0.12798700 0.12798700 1
Na Na4 1 0.40278000 0.40278000 0.40278000 1
Na Na5 1 0.59722000 0.59722000 0.59722000 1
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1
Ti Ti7 1 0.50000000 0.50000000 0.50000000 1
F F8 1 0.18552600 0.18552600 0.73935900 1
F F9 1 0.73935900 0.18552600 0.18552600 1
F F10 1 0.18552600 0.73935900 0.18552600 1
F F11 1 0.81447400 0.26064100 0.81447400 1
F F12 1 0.81447400 0.81447400 0.26064100 1
F F13 1 0.26064100 0.81447400 0.81447400 1
F F14 1 0.39551800 0.39551800 0.82522100 1
F F15 1 0.82522100 0.39551800 0.39551800 1
F F16 1 0.17477900 0.60448200 0.60448200 1
F F17 1 0.60448200 0.60448200 0.17477900 1
F F18 1 0.60448200 0.17477900 0.60448200 1
F F19 1 0.39551800 0.82522100 0.39551800 1
| 166 | 166 | # generated using pymatgen
data_Cs2NaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38677973
_cell_length_b 6.38677973
_cell_length_c 31.38836216
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaTiF6
_chemical_formula_sum 'Cs12 Na6 Ti6 F36'
_cell_volume 1108.82539126
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.66666667 0.33333333 0.05177533 1.0
Cs Cs1 1 0.00000000 0.00000000 0.28155800 1.0
Cs Cs2 1 0.66666667 0.33333333 0.20534633 1.0
Cs Cs3 1 0.00000000 0.00000000 0.12798700 1.0
Cs Cs4 1 0.33333333 0.66666667 0.38510867 1.0
Cs Cs5 1 0.66666667 0.33333333 0.61489133 1.0
Cs Cs6 1 0.33333333 0.66666667 0.53867967 1.0
Cs Cs7 1 0.66666667 0.33333333 0.46132033 1.0
Cs Cs8 1 0.00000000 0.00000000 0.71844200 1.0
Cs Cs9 1 0.33333333 0.66666667 0.94822467 1.0
Cs Cs10 1 0.00000000 0.00000000 0.87201300 1.0
Cs Cs11 1 0.33333333 0.66666667 0.79465367 1.0
Na Na12 1 0.33333333 0.66666667 0.06944667 1.0
Na Na13 1 0.33333333 0.66666667 0.26388667 1.0
Na Na14 1 0.00000000 0.00000000 0.40278000 1.0
Na Na15 1 0.00000000 0.00000000 0.59722000 1.0
Na Na16 1 0.66666667 0.33333333 0.73611333 1.0
Na Na17 1 0.66666667 0.33333333 0.93055333 1.0
Ti Ti18 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti19 1 0.33333333 0.66666667 0.16666667 1.0
Ti Ti20 1 0.66666667 0.33333333 0.33333333 1.0
Ti Ti21 1 1.00000000 1.00000000 0.50000000 1.0
Ti Ti22 1 0.33333333 0.66666667 0.66666667 1.0
Ti Ti23 1 0.66666667 0.33333333 0.83333333 1.0
F F24 1 0.14872233 0.29744467 0.03680367 1.0
F F25 1 0.70255533 0.85127767 0.03680367 1.0
F F26 1 0.14872233 0.85127767 0.03680367 1.0
F F27 1 0.51794433 0.48205567 0.29652967 1.0
F F28 1 0.51794433 0.03588867 0.29652967 1.0
F F29 1 0.96411133 0.48205567 0.29652967 1.0
F F30 1 0.19009900 0.38019800 0.20541900 1.0
F F31 1 0.61980200 0.80990100 0.20541900 1.0
F F32 1 0.04686467 0.52343233 0.12791433 1.0
F F33 1 0.47656767 0.95313533 0.12791433 1.0
F F34 1 0.47656767 0.52343233 0.12791433 1.0
F F35 1 0.19009900 0.80990100 0.20541900 1.0
F F36 1 0.81538900 0.63077800 0.37013700 1.0
F F37 1 0.36922200 0.18461100 0.37013700 1.0
F F38 1 0.81538900 0.18461100 0.37013700 1.0
F F39 1 0.18461100 0.81538900 0.62986300 1.0
F F40 1 0.18461100 0.36922200 0.62986300 1.0
F F41 1 0.63077800 0.81538900 0.62986300 1.0
F F42 1 0.85676567 0.71353133 0.53875233 1.0
F F43 1 0.28646867 0.14323433 0.53875233 1.0
F F44 1 0.71353133 0.85676567 0.46124767 1.0
F F45 1 0.14323433 0.28646867 0.46124767 1.0
F F46 1 0.14323433 0.85676567 0.46124767 1.0
F F47 1 0.85676567 0.14323433 0.53875233 1.0
F F48 1 0.48205567 0.96411133 0.70347033 1.0
F F49 1 0.03588867 0.51794433 0.70347033 1.0
F F50 1 0.48205567 0.51794433 0.70347033 1.0
F F51 1 0.85127767 0.14872233 0.96319633 1.0
F F52 1 0.85127767 0.70255533 0.96319633 1.0
F F53 1 0.29744467 0.14872233 0.96319633 1.0
F F54 1 0.52343233 0.04686467 0.87208567 1.0
F F55 1 0.95313533 0.47656767 0.87208567 1.0
F F56 1 0.38019800 0.19009900 0.79458100 1.0
F F57 1 0.80990100 0.61980200 0.79458100 1.0
F F58 1 0.80990100 0.19009900 0.79458100 1.0
F F59 1 0.52343233 0.47656767 0.87208567 1.0
|
35 | 39,802 | mp-1667 | -0.097637 | 0 | Co2Ge | 0.052239 | ['Co', 'Ge'] | # generated using pymatgen
data_Co2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00527980
_cell_length_b 4.00527980
_cell_length_c 5.01504900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999672
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2Ge
_chemical_formula_sum 'Co4 Ge2'
_cell_volume 69.67412891
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.33333300 0.66666700 0.75000000 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.00000000 0.00000000 0.50000000 1
Co Co3 1 0.66666700 0.33333300 0.25000000 1
Ge Ge4 1 0.66666700 0.33333300 0.75000000 1
Ge Ge5 1 0.33333300 0.66666700 0.25000000 1
| 194 | 194 | # generated using pymatgen
data_Co2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00527980
_cell_length_b 4.00527980
_cell_length_c 5.01504900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2Ge
_chemical_formula_sum 'Co4 Ge2'
_cell_volume 69.67412656
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.33333333 0.66666667 0.75000000 1.0
Co Co1 1 0.00000000 0.00000000 0.00000000 1.0
Co Co2 1 0.00000000 0.00000000 0.50000000 1.0
Co Co3 1 0.66666667 0.33333333 0.25000000 1.0
Ge Ge4 1 0.66666667 0.33333333 0.75000000 1.0
Ge Ge5 1 0.33333333 0.66666667 0.25000000 1.0
|
36 | 8,830 | mp-29337 | -0.636772 | 1.4384 | Tl3BS3 | 0 | ['B', 'S', 'Tl'] | # generated using pymatgen
data_Tl3BS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99077500
_cell_length_b 5.78985100
_cell_length_c 6.73770184
_cell_angle_alpha 81.83967598
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3BS3
_chemical_formula_sum 'Tl6 B2 S6'
_cell_volume 385.79678622
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.04849000 0.71410600 0.67125000 1
Tl Tl1 1 0.54849000 0.28589400 0.32875000 1
Tl Tl2 1 0.95151000 0.28589400 0.32875000 1
Tl Tl3 1 0.45151000 0.71410600 0.67125000 1
Tl Tl4 1 0.25000000 0.15958300 0.99126300 1
Tl Tl5 1 0.75000000 0.84041700 0.00873700 1
B B6 1 0.25000000 0.61225300 0.26073700 1
B B7 1 0.75000000 0.38774700 0.73926300 1
S S8 1 0.59053300 0.25081500 0.81977700 1
S S9 1 0.09053300 0.74918500 0.18022300 1
S S10 1 0.40946700 0.74918500 0.18022300 1
S S11 1 0.90946700 0.25081500 0.81977700 1
S S12 1 0.75000000 0.66540800 0.57196800 1
S S13 1 0.25000000 0.33459200 0.42803200 1
| 11 | 11 | # generated using pymatgen
data_Tl3BS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78985100
_cell_length_b 9.99077500
_cell_length_c 6.73770184
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.16032402
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3BS3
_chemical_formula_sum 'Tl6 B2 S6'
_cell_volume 385.79678605
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.28589400 0.95151000 0.67125000 1.0
Tl Tl1 1 0.71410600 0.45151000 0.32875000 1.0
Tl Tl2 1 0.71410600 0.04849000 0.32875000 1.0
Tl Tl3 1 0.28589400 0.54849000 0.67125000 1.0
Tl Tl4 1 0.84041700 0.75000000 0.99126300 1.0
Tl Tl5 1 0.15958300 0.25000000 0.00873700 1.0
B B6 1 0.38774700 0.75000000 0.26073700 1.0
B B7 1 0.61225300 0.25000000 0.73926300 1.0
S S8 1 0.74918500 0.40946700 0.81977700 1.0
S S9 1 0.25081500 0.90946700 0.18022300 1.0
S S10 1 0.25081500 0.59053300 0.18022300 1.0
S S11 1 0.74918500 0.09053300 0.81977700 1.0
S S12 1 0.33459200 0.25000000 0.57196800 1.0
S S13 1 0.66540800 0.75000000 0.42803200 1.0
|
37 | 37,554 | mp-1102002 | -0.417093 | 0.2624 | FeTe2 | 0.04491 | ['Fe', 'Te'] | # generated using pymatgen
data_FeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27132600
_cell_length_b 6.27132600
_cell_length_c 6.27132600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeTe2
_chemical_formula_sum 'Fe4 Te8'
_cell_volume 246.64830279
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.00000000 1
Fe Fe1 1 0.50000000 0.00000000 0.50000000 1
Fe Fe2 1 0.00000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.13192900 0.86807100 0.36807100 1
Te Te5 1 0.86807100 0.36807100 0.13192900 1
Te Te6 1 0.36807100 0.13192900 0.86807100 1
Te Te7 1 0.63192900 0.63192900 0.63192900 1
Te Te8 1 0.86807100 0.13192900 0.63192900 1
Te Te9 1 0.13192900 0.63192900 0.86807100 1
Te Te10 1 0.63192900 0.86807100 0.13192900 1
Te Te11 1 0.36807100 0.36807100 0.36807100 1
| 205 | 205 | # generated using pymatgen
data_FeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27132600
_cell_length_b 6.27132600
_cell_length_c 6.27132600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeTe2
_chemical_formula_sum 'Fe4 Te8'
_cell_volume 246.64830279
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe1 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1.0
Te Te4 1 0.13192900 0.86807100 0.36807100 1.0
Te Te5 1 0.86807100 0.36807100 0.13192900 1.0
Te Te6 1 0.36807100 0.13192900 0.86807100 1.0
Te Te7 1 0.63192900 0.63192900 0.63192900 1.0
Te Te8 1 0.86807100 0.13192900 0.63192900 1.0
Te Te9 1 0.13192900 0.63192900 0.86807100 1.0
Te Te10 1 0.63192900 0.86807100 0.13192900 1.0
Te Te11 1 0.36807100 0.36807100 0.36807100 1.0
|
38 | 38,813 | mp-22592 | -2.702763 | 0 | CaTi4(CuO4)3 | 0.048858 | ['Ca', 'Cu', 'O', 'Ti'] | # generated using pymatgen
data_CaTi4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46060840
_cell_length_b 6.46060840
_cell_length_c 6.46060840
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTi4(CuO4)3
_chemical_formula_sum 'Ca1 Ti4 Cu3 O12'
_cell_volume 207.58614451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1
Ti Ti2 1 0.00000000 0.50000000 0.00000000 1
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1
Ti Ti4 1 0.50000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.87448500 0.17718300 0.69730200 1
O O9 1 0.17718300 0.30269800 0.47988100 1
O O10 1 0.12551500 0.82281700 0.30269800 1
O O11 1 0.82281700 0.30269800 0.12551500 1
O O12 1 0.47988100 0.17718300 0.30269800 1
O O13 1 0.30269800 0.12551500 0.82281700 1
O O14 1 0.69730200 0.52011900 0.82281700 1
O O15 1 0.17718300 0.69730200 0.87448500 1
O O16 1 0.52011900 0.82281700 0.69730200 1
O O17 1 0.30269800 0.47988100 0.17718300 1
O O18 1 0.69730200 0.87448500 0.17718300 1
O O19 1 0.82281700 0.69730200 0.52011900 1
| 204 | 204 | # generated using pymatgen
data_CaTi4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46006800
_cell_length_b 7.46006800
_cell_length_c 7.46006800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTi4(CuO4)3
_chemical_formula_sum 'Ca2 Ti8 Cu6 O24'
_cell_volume 415.17228872
_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 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti3 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti4 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti5 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti6 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti8 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti9 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu10 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.69730200 0.17718300 0.00000000 1.0
O O17 1 0.17718300 0.00000000 0.30269800 1.0
O O18 1 0.80269800 0.32281700 0.50000000 1.0
O O19 1 0.32281700 0.50000000 0.80269800 1.0
O O20 1 0.30269800 0.17718300 0.00000000 1.0
O O21 1 0.50000000 0.80269800 0.32281700 1.0
O O22 1 0.50000000 0.19730200 0.32281700 1.0
O O23 1 0.17718300 0.00000000 0.69730200 1.0
O O24 1 0.19730200 0.32281700 0.50000000 1.0
O O25 1 0.00000000 0.30269800 0.17718300 1.0
O O26 1 0.00000000 0.69730200 0.17718300 1.0
O O27 1 0.32281700 0.50000000 0.19730200 1.0
O O28 1 0.19730200 0.67718300 0.50000000 1.0
O O29 1 0.67718300 0.50000000 0.80269800 1.0
O O30 1 0.30269800 0.82281700 0.00000000 1.0
O O31 1 0.82281700 0.00000000 0.30269800 1.0
O O32 1 0.80269800 0.67718300 0.50000000 1.0
O O33 1 0.00000000 0.30269800 0.82281700 1.0
O O34 1 0.00000000 0.69730200 0.82281700 1.0
O O35 1 0.67718300 0.50000000 0.19730200 1.0
O O36 1 0.69730200 0.82281700 0.00000000 1.0
O O37 1 0.50000000 0.80269800 0.67718300 1.0
O O38 1 0.50000000 0.19730200 0.67718300 1.0
O O39 1 0.82281700 0.00000000 0.69730200 1.0
|
39 | 7,844 | mp-4482 | -2.060651 | 2.6801 | NaSbO3 | 0 | ['Na', 'O', 'Sb'] | # generated using pymatgen
data_NaSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24692579
_cell_length_b 6.24692579
_cell_length_c 6.24692584
_cell_angle_alpha 51.04890383
_cell_angle_beta 51.04890383
_cell_angle_gamma 51.04890581
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSbO3
_chemical_formula_sum 'Na2 Sb2 O6'
_cell_volume 136.00987351
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.36183500 0.36183500 0.36183500 1
Na Na1 1 0.63816500 0.63816500 0.63816500 1
Sb Sb2 1 0.16114300 0.16114300 0.16114300 1
Sb Sb3 1 0.83885700 0.83885700 0.83885700 1
O O4 1 0.43980200 0.04051300 0.80903700 1
O O5 1 0.04051300 0.80903700 0.43980200 1
O O6 1 0.80903700 0.43980200 0.04051300 1
O O7 1 0.56019800 0.95948700 0.19096300 1
O O8 1 0.19096300 0.56019800 0.95948700 1
O O9 1 0.95948700 0.19096300 0.56019800 1
| 148 | 148 | # generated using pymatgen
data_NaSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38355391
_cell_length_b 5.38355391
_cell_length_c 16.25634587
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSbO3
_chemical_formula_sum 'Na6 Sb6 O18'
_cell_volume 408.02962419
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.33333333 0.66666667 0.02850167 1.0
Na Na1 1 0.33333333 0.66666667 0.30483167 1.0
Na Na2 1 0.00000000 0.00000000 0.36183500 1.0
Na Na3 1 0.00000000 0.00000000 0.63816500 1.0
Na Na4 1 0.66666667 0.33333333 0.69516833 1.0
Na Na5 1 0.66666667 0.33333333 0.97149833 1.0
Sb Sb6 1 0.00000000 0.00000000 0.16114300 1.0
Sb Sb7 1 0.66666667 0.33333333 0.17219033 1.0
Sb Sb8 1 0.66666667 0.33333333 0.49447633 1.0
Sb Sb9 1 0.33333333 0.66666667 0.50552367 1.0
Sb Sb10 1 0.33333333 0.66666667 0.82780967 1.0
Sb Sb11 1 0.00000000 0.00000000 0.83885700 1.0
O O12 1 0.34335133 0.28741367 0.09645067 1.0
O O13 1 0.94406233 0.65664867 0.09645067 1.0
O O14 1 0.71258633 0.05593767 0.09645067 1.0
O O15 1 0.32331533 0.04591967 0.23688267 1.0
O O16 1 0.95408033 0.27739567 0.23688267 1.0
O O17 1 0.72260433 0.67668467 0.23688267 1.0
O O18 1 0.01001800 0.62074700 0.42978400 1.0
O O19 1 0.61072900 0.98998200 0.42978400 1.0
O O20 1 0.37925300 0.38927100 0.42978400 1.0
O O21 1 0.98998200 0.37925300 0.57021600 1.0
O O22 1 0.62074700 0.61072900 0.57021600 1.0
O O23 1 0.38927100 0.01001800 0.57021600 1.0
O O24 1 0.67668467 0.95408033 0.76311733 1.0
O O25 1 0.27739567 0.32331533 0.76311733 1.0
O O26 1 0.04591967 0.72260433 0.76311733 1.0
O O27 1 0.65664867 0.71258633 0.90354933 1.0
O O28 1 0.28741367 0.94406233 0.90354933 1.0
O O29 1 0.05593767 0.34335133 0.90354933 1.0
|
40 | 14,455 | mp-867135 | -0.788547 | 0 | ScZnPd2 | 0 | ['Sc', 'Zn', 'Pd'] | # generated using pymatgen
data_ScZnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51476932
_cell_length_b 4.51476932
_cell_length_c 4.51476932
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZnPd2
_chemical_formula_sum 'Sc1 Zn1 Pd2'
_cell_volume 65.07163169
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 | # generated using pymatgen
data_ScZnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38484800
_cell_length_b 6.38484800
_cell_length_c 6.38484800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZnPd2
_chemical_formula_sum 'Sc4 Zn4 Pd8'
_cell_volume 260.28652716
_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 0.00000000 0.50000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
41 | 20,717 | mp-1225810 | -0.284051 | 0 | Cu2SiTe3 | 0.000505 | ['Cu', 'Si', 'Te'] | # generated using pymatgen
data_Cu2SiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27816205
_cell_length_b 7.27816205
_cell_length_c 7.27816205
_cell_angle_alpha 146.02559477
_cell_angle_beta 131.79345016
_cell_angle_gamma 60.28180196
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SiTe3
_chemical_formula_sum 'Cu2 Si1 Te3'
_cell_volume 159.11921111
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.16340700 0.16726600 0.99614100 1
Cu Cu1 1 0.82887500 0.83273400 0.99614100 1
Si Si2 1 0.51049500 0.50000000 0.01049500 1
Te Te3 1 0.91782700 0.66719500 0.25063200 1
Te Te4 1 0.58343800 0.33280500 0.25063200 1
Te Te5 1 0.24595600 0.00000000 0.24595600 1
| 44 | 44 | # generated using pymatgen
data_Cu2SiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25274800
_cell_length_b 5.94455000
_cell_length_c 12.58821000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SiTe3
_chemical_formula_sum 'Cu4 Si2 Te6'
_cell_volume 318.23842230
_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 0.50000000 0.50385900 0.33273400 1.0
Cu Cu1 1 0.00000000 0.00385900 0.16726600 1.0
Cu Cu2 1 0.00000000 0.00385900 0.83273400 1.0
Cu Cu3 1 0.50000000 0.50385900 0.66726600 1.0
Si Si4 1 0.50000000 0.48950500 0.00000000 1.0
Si Si5 1 0.00000000 0.98950500 0.50000000 1.0
Te Te6 1 0.00000000 0.74936800 0.33280500 1.0
Te Te7 1 0.50000000 0.24936800 0.16719500 1.0
Te Te8 1 0.00000000 0.75404400 0.00000000 1.0
Te Te9 1 0.50000000 0.24936800 0.83280500 1.0
Te Te10 1 0.00000000 0.74936800 0.66719500 1.0
Te Te11 1 0.50000000 0.25404400 0.50000000 1.0
|
42 | 40,556 | mp-1103663 | -3.039155 | 3.5421 | Sr3TaHO6 | 0.058114 | ['H', 'O', 'Sr', 'Ta'] | # generated using pymatgen
data_Sr3TaHO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05399511
_cell_length_b 6.05399511
_cell_length_c 6.25969646
_cell_angle_alpha 117.08201015
_cell_angle_beta 117.08201015
_cell_angle_gamma 91.16456280
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3TaHO6
_chemical_formula_sum 'Sr3 Ta1 H1 O6'
_cell_volume 174.21501258
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.34067900 0.78303400 0.62510300 1
Sr Sr1 1 0.78303400 0.34067900 0.62510300 1
Sr Sr2 1 0.00620900 0.00620900 0.98639800 1
Ta Ta3 1 0.49783500 0.49783500 0.01724200 1
H H4 1 0.21230200 0.21230200 0.53356900 1
O O5 1 0.18575800 0.18575800 0.79996700 1
O O6 1 0.63001700 0.63001700 0.40510200 1
O O7 1 0.71915100 0.71915100 0.99682700 1
O O8 1 0.29824200 0.29824200 0.47725200 1
O O9 1 0.67656400 0.23026000 0.91674300 1
O O10 1 0.23026000 0.67656400 0.91674300 1
| 8 | 8 | # generated using pymatgen
data_Sr3TaHO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47419173
_cell_length_b 8.64820800
_cell_length_c 6.25969646
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.57830419
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3TaHO6
_chemical_formula_sum 'Sr6 Ta2 H2 O12'
_cell_volume 348.43002564
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.56185650 0.77882250 0.62510300 1.0
Sr Sr1 1 0.56185650 0.22117750 0.62510300 1.0
Sr Sr2 1 0.00620900 0.00000000 0.98639800 1.0
Sr Sr3 1 0.06185650 0.27882250 0.62510300 1.0
Sr Sr4 1 0.06185650 0.72117750 0.62510300 1.0
Sr Sr5 1 0.50620900 0.50000000 0.98639800 1.0
Ta Ta6 1 0.49783500 0.00000000 0.01724200 1.0
Ta Ta7 1 0.99783500 0.50000000 0.01724200 1.0
H H8 1 0.21230200 0.00000000 0.53356900 1.0
H H9 1 0.71230200 0.50000000 0.53356900 1.0
O O10 1 0.18575800 0.00000000 0.79996700 1.0
O O11 1 0.63001700 0.00000000 0.40510200 1.0
O O12 1 0.71915100 0.00000000 0.99682700 1.0
O O13 1 0.29824200 0.00000000 0.47725200 1.0
O O14 1 0.45341200 0.22315200 0.91674300 1.0
O O15 1 0.45341200 0.77684800 0.91674300 1.0
O O16 1 0.68575800 0.50000000 0.79996700 1.0
O O17 1 0.13001700 0.50000000 0.40510200 1.0
O O18 1 0.21915100 0.50000000 0.99682700 1.0
O O19 1 0.79824200 0.50000000 0.47725200 1.0
O O20 1 0.95341200 0.72315200 0.91674300 1.0
O O21 1 0.95341200 0.27684800 0.91674300 1.0
|
43 | 21,769 | mp-1227942 | -0.542095 | 0 | BaGaGe | 0.001695 | ['Ba', 'Ga', 'Ge'] | # generated using pymatgen
data_BaGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40690416
_cell_length_b 4.40690416
_cell_length_c 5.10441900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000239
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGaGe
_chemical_formula_sum 'Ba1 Ga1 Ge1'
_cell_volume 85.85076098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.66666700 0.33333300 0.00000000 1
Ga Ga1 1 0.00000000 0.00000000 0.50000000 1
Ge Ge2 1 0.33333300 0.66666700 0.50000000 1
| 187 | 187 | # generated using pymatgen
data_BaGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40690416
_cell_length_b 4.40690416
_cell_length_c 5.10441900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGaGe
_chemical_formula_sum 'Ba1 Ga1 Ge1'
_cell_volume 85.85076307
_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 0.66666667 0.33333333 0.00000000 1.0
Ga Ga1 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge2 1 0.33333333 0.66666667 0.50000000 1.0
|
44 | 10,626 | mp-1206487 | -0.612906 | 0.1452 | Yb(CdAs)2 | 0 | ['As', 'Cd', 'Yb'] | # generated using pymatgen
data_Yb(CdAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44173668
_cell_length_b 4.44173668
_cell_length_c 7.15215100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001015
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(CdAs)2
_chemical_formula_sum 'Yb1 Cd2 As2'
_cell_volume 122.20047100
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.33333300 0.66666700 0.63763800 1
Cd Cd2 1 0.66666700 0.33333300 0.36236200 1
As As3 1 0.33333300 0.66666700 0.23274500 1
As As4 1 0.66666700 0.33333300 0.76725500 1
| 164 | 164 | # generated using pymatgen
data_Yb(CdAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44173668
_cell_length_b 4.44173668
_cell_length_c 7.15215100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(CdAs)2
_chemical_formula_sum 'Yb1 Cd2 As2'
_cell_volume 122.20048341
_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 1.0
Cd Cd1 1 0.33333333 0.66666667 0.63763800 1.0
Cd Cd2 1 0.66666667 0.33333333 0.36236200 1.0
As As3 1 0.33333333 0.66666667 0.23274500 1.0
As As4 1 0.66666667 0.33333333 0.76725500 1.0
|
45 | 18,677 | mp-1224823 | -0.384408 | 0 | GaGePt6 | 0 | ['Ga', 'Ge', 'Pt'] | # generated using pymatgen
data_GaGePt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60317003
_cell_length_b 5.60317003
_cell_length_c 5.60317003
_cell_angle_alpha 120.21843726
_cell_angle_beta 120.21843726
_cell_angle_gamma 89.62207013
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaGePt6
_chemical_formula_sum 'Ga1 Ge1 Pt6'
_cell_volume 123.97664960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.50000000 0.50000000 0.00000000 1
Pt Pt2 1 0.95165300 0.95165300 0.41285900 1
Pt Pt3 1 0.53879300 0.53879300 0.58714100 1
Pt Pt4 1 0.04834700 0.46120700 0.00000000 1
Pt Pt5 1 0.46120700 0.04834700 0.00000000 1
Pt Pt6 1 0.50000000 0.00000000 0.50000000 1
Pt Pt7 1 0.00000000 0.50000000 0.50000000 1
| 121 | 121 | # generated using pymatgen
data_GaGePt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58466000
_cell_length_b 5.58466000
_cell_length_c 7.95017000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaGePt6
_chemical_formula_sum 'Ga2 Ge2 Pt12'
_cell_volume 247.95329886
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge3 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt4 1 0.29357050 0.29357050 0.24522350 1.0
Pt Pt5 1 0.70642950 0.70642950 0.24522350 1.0
Pt Pt6 1 0.79357050 0.20642950 0.25477650 1.0
Pt Pt7 1 0.20642950 0.79357050 0.25477650 1.0
Pt Pt8 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt9 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt10 1 0.79357050 0.79357050 0.74522350 1.0
Pt Pt11 1 0.20642950 0.20642950 0.74522350 1.0
Pt Pt12 1 0.29357050 0.70642950 0.75477650 1.0
Pt Pt13 1 0.70642950 0.29357050 0.75477650 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.00000000 0.50000000 0.50000000 1.0
|
46 | 29,899 | mp-643814 | -2.079848 | 3.3636 | Zn2SiH2O5 | 0.017628 | ['H', 'O', 'Si', 'Zn'] | # generated using pymatgen
data_Zn2SiH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37699687
_cell_length_b 7.37699687
_cell_length_c 7.37699687
_cell_angle_alpha 138.95339175
_cell_angle_beta 109.49138800
_cell_angle_gamma 84.96059701
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2SiH2O5
_chemical_formula_sum 'Zn4 Si2 H4 O10'
_cell_volume 239.65979249
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.86621800 0.65931800 0.20002000 1
Zn Zn1 1 0.13378200 0.33380200 0.79310000 1
Zn Zn2 1 0.45929700 0.65931800 0.79310000 1
Zn Zn3 1 0.54070300 0.33380200 0.20002000 1
Si Si4 1 0.64598400 0.13765400 0.49167000 1
Si Si5 1 0.35401600 0.84568600 0.49167000 1
H H6 1 0.87603600 0.31888400 0.19492000 1
H H7 1 0.12396400 0.31888400 0.44284900 1
H H8 1 0.91073500 0.85286300 0.76359800 1
H H9 1 0.08926500 0.85286300 0.94212800 1
O O10 1 0.86435200 0.06792100 0.52351600 1
O O11 1 0.13564800 0.65916500 0.20356900 1
O O12 1 0.54440400 0.06792100 0.20356900 1
O O13 1 0.45559600 0.65916500 0.52351600 1
O O14 1 0.66646500 0.47181100 0.80534600 1
O O15 1 0.33353500 0.13888200 0.80534600 1
O O16 1 0.80368500 0.46599000 0.26967400 1
O O17 1 0.19631500 0.46599000 0.66230500 1
O O18 1 0.50000000 0.91075700 0.41075700 1
O O19 1 0.00000000 0.97301600 0.97301600 1
| 44 | 44 | # generated using pymatgen
data_Zn2SiH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17257800
_cell_length_b 8.51610201
_cell_length_c 10.88121201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2SiH2O5
_chemical_formula_sum 'Zn8 Si4 H8 O20'
_cell_volume 479.31958582
_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
Zn Zn0 1 0.99656000 0.20346000 0.66275800 1.0
Zn Zn1 1 0.99656000 0.79654000 0.33724200 1.0
Zn Zn2 1 0.99656000 0.79654000 0.66275800 1.0
Zn Zn3 1 0.99656000 0.20346000 0.33724200 1.0
Zn Zn4 1 0.49656000 0.70346000 0.16275800 1.0
Zn Zn5 1 0.49656000 0.29654000 0.83724200 1.0
Zn Zn6 1 0.49656000 0.29654000 0.16275800 1.0
Zn Zn7 1 0.49656000 0.70346000 0.83724200 1.0
Si Si8 1 0.49167000 0.00000000 0.64598400 1.0
Si Si9 1 0.49167000 0.00000000 0.35401600 1.0
Si Si10 1 0.99167000 0.50000000 0.14598400 1.0
Si Si11 1 0.99167000 0.50000000 0.85401600 1.0
H H12 1 0.81888400 0.37603600 0.50000000 1.0
H H13 1 0.81888400 0.62396400 0.50000000 1.0
H H14 1 0.35286300 0.41073500 0.50000000 1.0
H H15 1 0.35286300 0.58926500 0.50000000 1.0
H H16 1 0.31888400 0.87603600 0.00000000 1.0
H H17 1 0.31888400 0.12396400 0.00000000 1.0
H H18 1 0.85286300 0.91073500 0.00000000 1.0
H H19 1 0.85286300 0.08926500 0.00000000 1.0
O O20 1 0.36354250 0.15997350 0.70437850 1.0
O O21 1 0.36354250 0.84002650 0.29562150 1.0
O O22 1 0.36354250 0.84002650 0.70437850 1.0
O O23 1 0.36354250 0.15997350 0.29562150 1.0
O O24 1 0.80534600 0.00000000 0.66646500 1.0
O O25 1 0.80534600 0.00000000 0.33353500 1.0
O O26 1 0.96598950 0.30368450 0.50000000 1.0
O O27 1 0.96598950 0.69631550 0.50000000 1.0
O O28 1 0.41075700 0.00000000 0.50000000 1.0
O O29 1 0.97301600 0.00000000 0.00000000 1.0
O O30 1 0.86354250 0.65997350 0.20437850 1.0
O O31 1 0.86354250 0.34002650 0.79562150 1.0
O O32 1 0.86354250 0.34002650 0.20437850 1.0
O O33 1 0.86354250 0.65997350 0.79562150 1.0
O O34 1 0.30534600 0.50000000 0.16646500 1.0
O O35 1 0.30534600 0.50000000 0.83353500 1.0
O O36 1 0.46598950 0.80368450 0.00000000 1.0
O O37 1 0.46598950 0.19631550 0.00000000 1.0
O O38 1 0.91075700 0.50000000 0.00000000 1.0
O O39 1 0.47301600 0.50000000 0.50000000 1.0
|
47 | 22,392 | mp-568529 | -0.238061 | 0 | PrMg2Ni9 | 0.002693 | ['Mg', 'Ni', 'Pr'] | # generated using pymatgen
data_PrMg2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36100213
_cell_length_b 8.36100213
_cell_length_c 8.36100225
_cell_angle_alpha 34.05280085
_cell_angle_beta 34.05280085
_cell_angle_gamma 34.05279534
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMg2Ni9
_chemical_formula_sum 'Pr1 Mg2 Ni9'
_cell_volume 163.37401894
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.85539400 0.85539400 0.85539400 1
Mg Mg2 1 0.14460600 0.14460600 0.14460600 1
Ni Ni3 1 0.08259700 0.58647400 0.58647400 1
Ni Ni4 1 0.91740300 0.41352600 0.41352600 1
Ni Ni5 1 0.66632100 0.66632100 0.66632100 1
Ni Ni6 1 0.58647400 0.58647400 0.08259700 1
Ni Ni7 1 0.41352600 0.91740300 0.41352600 1
Ni Ni8 1 0.33367900 0.33367900 0.33367900 1
Ni Ni9 1 0.50000000 0.50000000 0.50000000 1
Ni Ni10 1 0.41352600 0.41352600 0.91740300 1
Ni Ni11 1 0.58647400 0.08259700 0.58647400 1
| 166 | 166 | # generated using pymatgen
data_PrMg2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89640840
_cell_length_b 4.89640840
_cell_length_c 23.60577823
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMg2Ni9
_chemical_formula_sum 'Pr3 Mg6 Ni27'
_cell_volume 490.12202967
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.66666667 0.33333333 0.33333333 1.0
Pr Pr2 1 0.33333333 0.66666667 0.66666667 1.0
Mg Mg3 1 0.00000000 0.00000000 0.85539400 1.0
Mg Mg4 1 0.33333333 0.66666667 0.81127267 1.0
Mg Mg5 1 0.66666667 0.33333333 0.18872733 1.0
Mg Mg6 1 0.00000000 0.00000000 0.14460600 1.0
Mg Mg7 1 0.33333333 0.66666667 0.52206067 1.0
Mg Mg8 1 0.66666667 0.33333333 0.47793933 1.0
Ni Ni9 1 0.33074867 0.16537433 0.75184833 1.0
Ni Ni10 1 0.00258467 0.50129233 0.91481833 1.0
Ni Ni11 1 0.66666667 0.33333333 0.99965433 1.0
Ni Ni12 1 0.83462567 0.66925133 0.75184833 1.0
Ni Ni13 1 0.49870767 0.50129233 0.91481833 1.0
Ni Ni14 1 0.66666667 0.33333333 0.66701233 1.0
Ni Ni15 1 0.66666667 0.33333333 0.83333333 1.0
Ni Ni16 1 0.49870767 0.99741533 0.91481833 1.0
Ni Ni17 1 0.83462567 0.16537433 0.75184833 1.0
Ni Ni18 1 0.99741533 0.49870767 0.08518167 1.0
Ni Ni19 1 0.66925133 0.83462567 0.24815167 1.0
Ni Ni20 1 0.33333333 0.66666667 0.33298767 1.0
Ni Ni21 1 0.50129233 0.00258467 0.08518167 1.0
Ni Ni22 1 0.16537433 0.83462567 0.24815167 1.0
Ni Ni23 1 0.33333333 0.66666667 0.00034567 1.0
Ni Ni24 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni25 1 0.16537433 0.33074867 0.24815167 1.0
Ni Ni26 1 0.50129233 0.49870767 0.08518167 1.0
Ni Ni27 1 0.66408200 0.83204100 0.41851500 1.0
Ni Ni28 1 0.33591800 0.16795900 0.58148500 1.0
Ni Ni29 1 0.00000000 0.00000000 0.66632100 1.0
Ni Ni30 1 0.16795900 0.33591800 0.41851500 1.0
Ni Ni31 1 0.83204100 0.16795900 0.58148500 1.0
Ni Ni32 1 0.00000000 0.00000000 0.33367900 1.0
Ni Ni33 1 1.00000000 1.00000000 0.50000000 1.0
Ni Ni34 1 0.83204100 0.66408200 0.58148500 1.0
Ni Ni35 1 0.16795900 0.83204100 0.41851500 1.0
|
48 | 18,515 | mp-10626 | -1.010679 | 0 | Yb(SiRh)2 | 0 | ['Yb', 'Si', 'Rh'] | # generated using pymatgen
data_Yb(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75164700
_cell_length_b 5.75164700
_cell_length_c 5.75164700
_cell_angle_alpha 138.23623239
_cell_angle_beta 138.23623239
_cell_angle_gamma 60.54138976
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(SiRh)2
_chemical_formula_sum 'Yb1 Si2 Rh2'
_cell_volume 83.51325214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62540400 0.62540400 0.00000000 1
Si Si2 1 0.37459600 0.37459600 0.00000000 1
Rh Rh3 1 0.25000000 0.75000000 0.50000000 1
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1
| 139 | 139 | # generated using pymatgen
data_Yb(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10026400
_cell_length_b 4.10026400
_cell_length_c 9.93486000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(SiRh)2
_chemical_formula_sum 'Yb2 Si4 Rh4'
_cell_volume 167.02650407
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.87459600 1.0
Si Si3 1 0.00000000 0.00000000 0.62540400 1.0
Si Si4 1 0.00000000 0.00000000 0.37459600 1.0
Si Si5 1 0.50000000 0.50000000 0.12540400 1.0
Rh Rh6 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh7 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh8 1 0.50000000 0.00000000 0.25000000 1.0
Rh Rh9 1 0.00000000 0.50000000 0.25000000 1.0
|
49 | 33,430 | mp-759676 | -2.5379 | 0 | V4O7F5 | 0.027527 | ['F', 'O', 'V'] | # generated using pymatgen
data_V4O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28666072
_cell_length_b 5.28666072
_cell_length_c 8.77785032
_cell_angle_alpha 75.06816131
_cell_angle_beta 75.06816131
_cell_angle_gamma 59.14546116
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4O7F5
_chemical_formula_sum 'V4 O7 F5'
_cell_volume 201.15407595
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.78092900 0.52258600 0.61916800 1
V V1 1 0.47741400 0.21907100 0.38083200 1
V V2 1 0.19858900 0.01451000 0.12983700 1
V V3 1 0.98549000 0.80141100 0.87016300 1
O O4 1 0.79840900 0.69583000 0.75515800 1
O O5 1 0.83603800 0.15957700 0.79194500 1
O O6 1 0.84042300 0.16396200 0.20805500 1
O O7 1 0.16687000 0.33780200 0.54157100 1
O O8 1 0.30417000 0.20159100 0.24484200 1
O O9 1 0.20995500 0.79004500 0.00000000 1
O O10 1 0.66219800 0.83313000 0.45842900 1
F F11 1 0.33585800 0.67562200 0.29260700 1
F F12 1 0.32437800 0.66414200 0.70739300 1
F F13 1 0.70704800 0.29295200 0.50000000 1
F F14 1 0.18459300 0.31236000 0.95584600 1
F F15 1 0.68764000 0.81540700 0.04415400 1
| 5 | 5 | # generated using pymatgen
data_V4O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19593399
_cell_length_b 5.21823000
_cell_length_c 8.77785032
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.23335434
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4O7F5
_chemical_formula_sum 'V8 O14 F10'
_cell_volume 402.30815114
_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 0.65175750 0.87082850 0.38083200 1.0
V V1 1 0.84824250 0.37082850 0.61916800 1.0
V V2 1 0.60654950 0.40796050 0.87016300 1.0
V V3 1 0.89345050 0.90796050 0.12983700 1.0
V V4 1 0.15175750 0.37082850 0.38083200 1.0
V V5 1 0.34824250 0.87082850 0.61916800 1.0
V V6 1 0.10654950 0.90796050 0.87016300 1.0
V V7 1 0.39345050 0.40796050 0.12983700 1.0
O O8 1 0.74711950 0.94871050 0.24484200 1.0
O O9 1 0.99780750 0.16176950 0.20805500 1.0
O O10 1 0.50219250 0.66176950 0.79194500 1.0
O O11 1 0.75233600 0.58546600 0.45842900 1.0
O O12 1 0.75288050 0.44871050 0.75515800 1.0
O O13 1 0.00000000 0.79004500 0.00000000 1.0
O O14 1 0.74766400 0.08546600 0.54157100 1.0
O O15 1 0.24711950 0.44871050 0.24484200 1.0
O O16 1 0.49780750 0.66176950 0.20805500 1.0
O O17 1 0.00219250 0.16176950 0.79194500 1.0
O O18 1 0.25233600 0.08546600 0.45842900 1.0
O O19 1 0.25288050 0.94871050 0.75515800 1.0
O O20 1 0.50000000 0.29004500 0.00000000 1.0
O O21 1 0.24766400 0.58546600 0.54157100 1.0
F F22 1 0.50574000 0.16988200 0.70739300 1.0
F F23 1 0.99426000 0.66988200 0.29260700 1.0
F F24 1 0.00000000 0.29295200 0.50000000 1.0
F F25 1 0.74847650 0.56388350 0.04415400 1.0
F F26 1 0.75152350 0.06388350 0.95584600 1.0
F F27 1 0.00574000 0.66988200 0.70739300 1.0
F F28 1 0.49426000 0.16988200 0.29260700 1.0
F F29 1 0.50000000 0.79295200 0.50000000 1.0
F F30 1 0.24847650 0.06388350 0.04415400 1.0
F F31 1 0.25152350 0.56388350 0.95584600 1.0
|
50 | 35,434 | mp-754736 | -1.948739 | 3.1394 | BaSr3I8 | 0.035569 | ['Ba', 'I', 'Sr'] | # generated using pymatgen
data_BaSr3I8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98925294
_cell_length_b 9.98925294
_cell_length_c 9.98925334
_cell_angle_alpha 131.88950878
_cell_angle_beta 131.88951506
_cell_angle_gamma 70.40358355
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3I8
_chemical_formula_sum 'Ba1 Sr3 I8'
_cell_volume 541.31955582
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.50000000 0.50000000 0.00000000 1
Sr Sr2 1 0.25000000 0.75000000 0.50000000 1
Sr Sr3 1 0.75000000 0.25000000 0.50000000 1
I I4 1 0.87280600 0.38141900 0.00000000 1
I I5 1 0.38141900 0.38141900 0.50861300 1
I I6 1 0.61858100 0.12719400 0.00000000 1
I I7 1 0.12719400 0.12719400 0.50861300 1
I I8 1 0.87280600 0.87280600 0.49138700 1
I I9 1 0.38141900 0.87280600 0.00000000 1
I I10 1 0.12719400 0.61858100 0.00000000 1
I I11 1 0.61858100 0.61858100 0.49138700 1
| 139 | 139 | # generated using pymatgen
data_BaSr3I8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14358450
_cell_length_b 8.14358450
_cell_length_c 16.32497401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3I8
_chemical_formula_sum 'Ba2 Sr6 I16'
_cell_volume 1082.63911233
_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 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.75000000 1.0
Sr Sr4 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr5 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr6 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr7 1 0.00000000 0.50000000 0.25000000 1.0
I I8 1 0.74569350 0.25430650 0.87288750 1.0
I I9 1 0.25430650 0.25430650 0.87288750 1.0
I I10 1 0.24569350 0.75430650 0.62711250 1.0
I I11 1 0.75430650 0.75430650 0.62711250 1.0
I I12 1 0.74569350 0.74569350 0.87288750 1.0
I I13 1 0.25430650 0.74569350 0.87288750 1.0
I I14 1 0.75430650 0.24569350 0.62711250 1.0
I I15 1 0.24569350 0.24569350 0.62711250 1.0
I I16 1 0.24569350 0.75430650 0.37288750 1.0
I I17 1 0.75430650 0.75430650 0.37288750 1.0
I I18 1 0.74569350 0.25430650 0.12711250 1.0
I I19 1 0.25430650 0.25430650 0.12711250 1.0
I I20 1 0.24569350 0.24569350 0.37288750 1.0
I I21 1 0.75430650 0.24569350 0.37288750 1.0
I I22 1 0.25430650 0.74569350 0.12711250 1.0
I I23 1 0.74569350 0.74569350 0.12711250 1.0
|
51 | 4,950 | mp-862287 | -0.868894 | 0 | BeAlRh2 | 0 | ['Be', 'Al', 'Rh'] | # generated using pymatgen
data_BeAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11289649
_cell_length_b 4.11289649
_cell_length_c 4.11289649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAlRh2
_chemical_formula_sum 'Be1 Al1 Rh2'
_cell_volume 49.19583564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| 225 | 225 | # generated using pymatgen
data_BeAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81651400
_cell_length_b 5.81651400
_cell_length_c 5.81651400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAlRh2
_chemical_formula_sum 'Be4 Al4 Rh8'
_cell_volume 196.78334225
_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
Be Be0 1 0.00000000 0.00000000 0.00000000 1.0
Be Be1 1 0.00000000 0.50000000 0.50000000 1.0
Be Be2 1 0.50000000 0.00000000 0.50000000 1.0
Be Be3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
52 | 9,109 | mp-1185135 | -1.031756 | 0 | KBr3 | 0 | ['Br', 'K'] | # generated using pymatgen
data_KBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45091005
_cell_length_b 6.45091005
_cell_length_c 7.71553300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000055
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBr3
_chemical_formula_sum 'K2 Br6'
_cell_volume 278.06001087
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.66666700 0.33333300 0.25000000 1
K K1 1 0.33333300 0.66666700 0.75000000 1
Br Br2 1 0.83261900 0.16738100 0.75000000 1
Br Br3 1 0.33476100 0.16738100 0.75000000 1
Br Br4 1 0.83261900 0.66523900 0.75000000 1
Br Br5 1 0.16738100 0.83261900 0.25000000 1
Br Br6 1 0.66523900 0.83261900 0.25000000 1
Br Br7 1 0.16738100 0.33476100 0.25000000 1
| 194 | 194 | # generated using pymatgen
data_KBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45091005
_cell_length_b 6.45091005
_cell_length_c 7.71553300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBr3
_chemical_formula_sum 'K2 Br6'
_cell_volume 278.06001207
_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 0.66666667 0.33333333 0.25000000 1.0
K K1 1 0.33333333 0.66666667 0.75000000 1.0
Br Br2 1 0.83261900 0.16738100 0.75000000 1.0
Br Br3 1 0.33476200 0.16738100 0.75000000 1.0
Br Br4 1 0.83261900 0.66523800 0.75000000 1.0
Br Br5 1 0.16738100 0.83261900 0.25000000 1.0
Br Br6 1 0.66523800 0.83261900 0.25000000 1.0
Br Br7 1 0.16738100 0.33476200 0.25000000 1.0
|
53 | 14,405 | mp-676315 | -1.387993 | 0.1961 | Y2GeI2 | 0 | ['Ge', 'I', 'Y'] | # generated using pymatgen
data_Y2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01558905
_cell_length_b 11.01558905
_cell_length_c 11.01558957
_cell_angle_alpha 22.31521534
_cell_angle_beta 22.31521534
_cell_angle_gamma 22.31521375
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GeI2
_chemical_formula_sum 'Y2 Ge1 I2'
_cell_volume 169.00218046
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.61803900 0.61803900 0.61803900 1
Y Y1 1 0.38196100 0.38196200 0.38196100 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.22208400 0.22208400 0.22208400 1
I I4 1 0.77791600 0.77791600 0.77791600 1
| 166 | 166 | # generated using pymatgen
data_Y2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26322020
_cell_length_b 4.26322020
_cell_length_c 32.21123581
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GeI2
_chemical_formula_sum 'Y6 Ge3 I6'
_cell_volume 507.00652594
_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
Y Y0 1 0.66666667 0.33333333 0.95137233 1.0
Y Y1 1 0.66666667 0.33333333 0.71529433 1.0
Y Y2 1 0.33333333 0.66666667 0.28470567 1.0
Y Y3 1 0.33333333 0.66666667 0.04862767 1.0
Y Y4 1 0.00000000 0.00000000 0.61803900 1.0
Y Y5 1 0.00000000 0.00000000 0.38196100 1.0
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.33333333 1.0
Ge Ge8 1 0.33333333 0.66666667 0.66666667 1.0
I I9 1 0.33333333 0.66666667 0.88875067 1.0
I I10 1 0.00000000 0.00000000 0.77791600 1.0
I I11 1 0.00000000 0.00000000 0.22208400 1.0
I I12 1 0.66666667 0.33333333 0.11124933 1.0
I I13 1 0.66666667 0.33333333 0.55541733 1.0
I I14 1 0.33333333 0.66666667 0.44458267 1.0
|
54 | 3,854 | mp-550220 | -1.792285 | 1.6039 | CoGeO3 | 0 | ['Co', 'Ge', 'O'] | # generated using pymatgen
data_CoGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19232247
_cell_length_b 6.69275904
_cell_length_c 6.68997542
_cell_angle_alpha 85.64142762
_cell_angle_beta 81.64779130
_cell_angle_gamma 81.38299526
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoGeO3
_chemical_formula_sum 'Co4 Ge4 O12'
_cell_volume 227.07110290
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.24927200 0.09852700 0.89980700 1
Co Co1 1 0.75100300 0.26231000 0.73722500 1
Co Co2 1 0.75124400 0.90949300 0.09506500 1
Co Co3 1 0.25034400 0.73294900 0.26741800 1
Ge Ge4 1 0.71567300 0.79236800 0.60452400 1
Ge Ge5 1 0.21507400 0.60661200 0.79469500 1
Ge Ge6 1 0.78285700 0.39566700 0.20723700 1
Ge Ge7 1 0.28555200 0.20568900 0.39331500 1
O O8 1 0.40793800 0.70826600 0.57048700 1
O O9 1 0.09098000 0.42930200 0.29131600 1
O O10 1 0.88717100 0.86166700 0.36979300 1
O O11 1 0.63571300 0.97280100 0.79344200 1
O O12 1 0.13302900 0.79628500 0.97411900 1
O O13 1 0.59096400 0.29109000 0.43009800 1
O O14 1 0.90958500 0.56959400 0.70868400 1
O O15 1 0.61113400 0.62997200 0.13825300 1
O O16 1 0.38604800 0.37194000 0.86441000 1
O O17 1 0.36770700 0.02537500 0.20444200 1
O O18 1 0.86361400 0.20468400 0.02799400 1
O O19 1 0.11509600 0.13541100 0.62767700 1
| 5 | 5 | # generated using pymatgen
data_CoGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81602422
_cell_length_b 9.09633211
_cell_length_c 5.19232247
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.60448939
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoGeO3
_chemical_formula_sum 'Co8 Ge8 O24'
_cell_volume 454.14485987
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.39980700 0.00000000 1.0
Co Co1 1 0.50000000 0.23662450 0.50000000 1.0
Co Co2 1 0.50000000 0.59195300 0.50000000 1.0
Co Co3 1 0.50000000 0.76640150 0.00000000 1.0
Co Co4 1 0.00000000 0.89980700 0.00000000 1.0
Co Co5 1 0.00000000 0.73662450 0.50000000 1.0
Co Co6 1 0.00000000 0.09195300 0.50000000 1.0
Co Co7 1 0.00000000 0.26640150 0.00000000 1.0
Ge Ge8 1 0.69927900 0.90524500 0.53359900 1.0
Ge Ge9 1 0.70148650 0.09320850 0.03419800 1.0
Ge Ge10 1 0.30072100 0.90524500 0.46640100 1.0
Ge Ge11 1 0.29851350 0.09320850 0.96580200 1.0
Ge Ge12 1 0.19927900 0.40524500 0.53359900 1.0
Ge Ge13 1 0.20148650 0.59320850 0.03419800 1.0
Ge Ge14 1 0.80072100 0.40524500 0.46640100 1.0
Ge Ge15 1 0.79851350 0.59320850 0.96580200 1.0
O O16 1 0.64020950 0.93027750 0.84133400 1.0
O O17 1 0.35979050 0.93027750 0.15866600 1.0
O O18 1 0.61656300 0.75323000 0.36210100 1.0
O O19 1 0.88395450 0.90948750 0.61355900 1.0
O O20 1 0.88603500 0.08808400 0.11624300 1.0
O O21 1 0.36142700 0.06867100 0.65830800 1.0
O O22 1 0.63857300 0.06867100 0.34169200 1.0
O O23 1 0.38343700 0.75323000 0.63789900 1.0
O O24 1 0.61900800 0.24540200 0.86322400 1.0
O O25 1 0.11396500 0.08808400 0.88375700 1.0
O O26 1 0.11604550 0.90948750 0.38644100 1.0
O O27 1 0.38099200 0.24540200 0.13677600 1.0
O O28 1 0.14020950 0.43027750 0.84133400 1.0
O O29 1 0.85979050 0.43027750 0.15866600 1.0
O O30 1 0.11656300 0.25323000 0.36210100 1.0
O O31 1 0.38395450 0.40948750 0.61355900 1.0
O O32 1 0.38603500 0.58808400 0.11624300 1.0
O O33 1 0.86142700 0.56867100 0.65830800 1.0
O O34 1 0.13857300 0.56867100 0.34169200 1.0
O O35 1 0.88343700 0.25323000 0.63789900 1.0
O O36 1 0.11900800 0.74540200 0.86322400 1.0
O O37 1 0.61396500 0.58808400 0.88375700 1.0
O O38 1 0.61604550 0.40948750 0.38644100 1.0
O O39 1 0.88099200 0.74540200 0.13677600 1.0
|
55 | 32,391 | mp-571044 | -0.915204 | 0 | CeSi2Ir3 | 0.02541 | ['Ce', 'Si', 'Ir'] | # generated using pymatgen
data_CeSi2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58174305
_cell_length_b 5.58174305
_cell_length_c 3.72460800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998869
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi2Ir3
_chemical_formula_sum 'Ce1 Si2 Ir3'
_cell_volume 100.49649910
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.66666700 0.33333300 0.00000000 1
Si Si2 1 0.33333300 0.66666700 0.00000000 1
Ir Ir3 1 0.50000000 0.00000000 0.50000000 1
Ir Ir4 1 0.00000000 0.50000000 0.50000000 1
Ir Ir5 1 0.50000000 0.50000000 0.50000000 1
| 191 | 191 | # generated using pymatgen
data_CeSi2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58174305
_cell_length_b 5.58174305
_cell_length_c 3.72460800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi2Ir3
_chemical_formula_sum 'Ce1 Si2 Ir3'
_cell_volume 100.49648779
_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 1.0
Si Si1 1 0.66666667 0.33333333 0.00000000 1.0
Si Si2 1 0.33333333 0.66666667 0.00000000 1.0
Ir Ir3 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir4 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir5 1 0.50000000 0.50000000 0.50000000 1.0
|
56 | 43,434 | mp-766870 | -1.852288 | 0 | Mn5O9F | 0.069792 | ['F', 'Mn', 'O'] | # generated using pymatgen
data_Mn5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07527745
_cell_length_b 5.11510827
_cell_length_c 7.92404417
_cell_angle_alpha 109.76943269
_cell_angle_beta 78.26181952
_cell_angle_gamma 80.14996462
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5O9F
_chemical_formula_sum 'Mn5 O9 F1'
_cell_volume 183.00366271
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.99679400 0.19425300 0.40128800 1
Mn Mn1 1 0.98432600 0.00649200 0.00993300 1
Mn Mn2 1 0.99420100 0.59907600 0.20069700 1
Mn Mn3 1 0.00066600 0.79327700 0.59054900 1
Mn Mn4 1 0.00200100 0.41347200 0.79793500 1
O O5 1 0.18775600 0.21228000 0.16912800 1
O O6 1 0.19791100 0.80703600 0.36083700 1
O O7 1 0.19880900 0.41868500 0.56104300 1
O O8 1 0.19028600 0.61636100 0.96813600 1
O O9 1 0.80805400 0.38702700 0.02825800 1
O O10 1 0.78483200 0.98244000 0.26390700 1
O O11 1 0.79958000 0.58628300 0.44171800 1
O O12 1 0.80922000 0.18528100 0.63935200 1
O O13 1 0.80971400 0.78622000 0.82902700 1
F F14 1 0.23298900 0.01205300 0.73491700 1
| 1 | 1 | # generated using pymatgen
data_Mn5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07527745
_cell_length_b 5.11510827
_cell_length_c 7.84447704
_cell_angle_alpha 71.91676734
_cell_angle_beta 71.51526351
_cell_angle_gamma 80.14996462
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5O9F
_chemical_formula_sum 'Mn5 O9 F1'
_cell_volume 183.00366293
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.99679400 0.79296500 0.40128800 1.0
Mn Mn1 1 0.98432600 0.99655900 0.00993300 1.0
Mn Mn2 1 0.99420100 0.39837900 0.20069700 1.0
Mn Mn3 1 0.00066600 0.20272800 0.59054900 1.0
Mn Mn4 1 0.00200100 0.61553700 0.79793500 1.0
O O5 1 0.18775600 0.04315200 0.16912800 1.0
O O6 1 0.19791100 0.44619900 0.36083700 1.0
O O7 1 0.19880900 0.85764200 0.56104300 1.0
O O8 1 0.19028600 0.64822500 0.96813600 1.0
O O9 1 0.80805400 0.35876900 0.02825800 1.0
O O10 1 0.78483200 0.71853300 0.26390700 1.0
O O11 1 0.79958000 0.14456500 0.44171800 1.0
O O12 1 0.80922000 0.54592900 0.63935200 1.0
O O13 1 0.80971400 0.95719300 0.82902700 1.0
F F14 1 0.23298900 0.27713600 0.73491700 1.0
|
57 | 2,367 | mp-552963 | -3.261533 | 0.8289 | Pr2Ti2S2O5 | 0 | ['O', 'Pr', 'S', 'Ti'] | # generated using pymatgen
data_Pr2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.02598015
_cell_length_b 12.02598015
_cell_length_c 12.02598015
_cell_angle_alpha 161.39048286
_cell_angle_beta 161.39048286
_cell_angle_gamma 26.43617744
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ti2S2O5
_chemical_formula_sum 'Pr2 Ti2 S2 O5'
_cell_volume 177.05331916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.66570400 0.66570400 0.00000000 1
Pr Pr1 1 0.33429600 0.33429600 0.00000000 1
Ti Ti2 1 0.07736400 0.07736400 0.00000000 1
Ti Ti3 1 0.92263600 0.92263600 0.00000000 1
S S4 1 0.79670400 0.79670400 0.00000000 1
S S5 1 0.20329600 0.20329600 0.00000000 1
O O6 1 0.09604200 0.59604200 0.50000000 1
O O7 1 0.90395800 0.40395800 0.50000000 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.40395800 0.90395800 0.50000000 1
O O10 1 0.59604200 0.09604200 0.50000000 1
| 139 | 139 | # generated using pymatgen
data_Pr2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88886000
_cell_length_b 3.88886000
_cell_length_c 23.41474600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ti2S2O5
_chemical_formula_sum 'Pr4 Ti4 S4 O10'
_cell_volume 354.10663825
_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 0.50000000 0.50000000 0.83429600 1.0
Pr Pr1 1 0.00000000 0.00000000 0.66570400 1.0
Pr Pr2 1 0.00000000 0.00000000 0.33429600 1.0
Pr Pr3 1 0.50000000 0.50000000 0.16570400 1.0
Ti Ti4 1 0.00000000 0.00000000 0.92263600 1.0
Ti Ti5 1 0.50000000 0.50000000 0.57736400 1.0
Ti Ti6 1 0.50000000 0.50000000 0.42263600 1.0
Ti Ti7 1 0.00000000 0.00000000 0.07736400 1.0
S S8 1 0.50000000 0.50000000 0.70329600 1.0
S S9 1 0.00000000 0.00000000 0.79670400 1.0
S S10 1 0.00000000 0.00000000 0.20329600 1.0
S S11 1 0.50000000 0.50000000 0.29670400 1.0
O O12 1 0.00000000 0.50000000 0.90395800 1.0
O O13 1 0.50000000 0.00000000 0.59604200 1.0
O O14 1 0.00000000 0.00000000 0.00000000 1.0
O O15 1 0.00000000 0.50000000 0.59604200 1.0
O O16 1 0.50000000 0.00000000 0.90395800 1.0
O O17 1 0.50000000 0.00000000 0.40395800 1.0
O O18 1 0.00000000 0.50000000 0.09604200 1.0
O O19 1 0.50000000 0.50000000 0.50000000 1.0
O O20 1 0.50000000 0.00000000 0.09604200 1.0
O O21 1 0.00000000 0.50000000 0.40395800 1.0
|
58 | 28,013 | mp-1025252 | -1.974545 | 1.5642 | Cs2MnCl4 | 0.013961 | ['Cs', 'Mn', 'Cl'] | # generated using pymatgen
data_Cs2MnCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30479919
_cell_length_b 9.30479919
_cell_length_c 9.30479919
_cell_angle_alpha 147.38676281
_cell_angle_beta 147.38676281
_cell_angle_gamma 46.79145607
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MnCl4
_chemical_formula_sum 'Cs2 Mn1 Cl4'
_cell_volume 233.15592305
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.35647700 0.35647700 0.00000000 1
Cs Cs1 1 0.64352300 0.64352300 0.00000000 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.14718900 0.14718900 0.00000000 1
Cl Cl4 1 0.85281100 0.85281100 0.00000000 1
Cl Cl5 1 0.50000000 0.00000000 0.50000000 1
Cl Cl6 1 0.00000000 0.50000000 0.50000000 1
| 139 | 139 | # generated using pymatgen
data_Cs2MnCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22515800
_cell_length_b 5.22515800
_cell_length_c 17.07959600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MnCl4
_chemical_formula_sum 'Cs4 Mn2 Cl8'
_cell_volume 466.31184638
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.64352300 1.0
Cs Cs1 1 0.50000000 0.50000000 0.85647700 1.0
Cs Cs2 1 0.50000000 0.50000000 0.14352300 1.0
Cs Cs3 1 0.00000000 0.00000000 0.35647700 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl6 1 0.00000000 0.00000000 0.85281100 1.0
Cl Cl7 1 0.50000000 0.50000000 0.64718900 1.0
Cl Cl8 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl9 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl10 1 0.50000000 0.50000000 0.35281100 1.0
Cl Cl11 1 0.00000000 0.00000000 0.14718900 1.0
Cl Cl12 1 0.00000000 0.50000000 0.50000000 1.0
Cl Cl13 1 0.50000000 0.00000000 0.50000000 1.0
|
59 | 8,897 | mp-570668 | -2.072924 | 0.282 | LaSe2 | 0 | ['La', 'Se'] | # generated using pymatgen
data_LaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28006800
_cell_length_b 8.56277300
_cell_length_c 8.63809166
_cell_angle_alpha 89.78884712
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSe2
_chemical_formula_sum 'La4 Se8'
_cell_volume 316.57743705
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.22024000 0.12776700 0.72354400 1
La La1 1 0.27976000 0.62776700 0.72354400 1
La La2 1 0.77976000 0.87223300 0.27645600 1
La La3 1 0.72024000 0.37223300 0.27645600 1
Se Se4 1 0.67765000 0.11723900 0.99762900 1
Se Se5 1 0.17765000 0.38276100 0.00237100 1
Se Se6 1 0.82235000 0.61723900 0.99762900 1
Se Se7 1 0.75862300 0.87490500 0.63451500 1
Se Se8 1 0.25862300 0.62509500 0.36548500 1
Se Se9 1 0.32235000 0.88276100 0.00237100 1
Se Se10 1 0.74137700 0.37490500 0.63451500 1
Se Se11 1 0.24137700 0.12509500 0.36548500 1
| 14 | 14 | # generated using pymatgen
data_LaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56277300
_cell_length_b 4.28006800
_cell_length_c 8.63809166
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.21115288
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSe2
_chemical_formula_sum 'La4 Se8'
_cell_volume 316.57743708
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.87223300 0.22024000 0.72354400 1.0
La La1 1 0.37223300 0.27976000 0.72354400 1.0
La La2 1 0.12776700 0.77976000 0.27645600 1.0
La La3 1 0.62776700 0.72024000 0.27645600 1.0
Se Se4 1 0.88276100 0.67765000 0.99762900 1.0
Se Se5 1 0.61723900 0.17765000 0.00237100 1.0
Se Se6 1 0.38276100 0.82235000 0.99762900 1.0
Se Se7 1 0.12509500 0.75862300 0.63451500 1.0
Se Se8 1 0.37490500 0.25862300 0.36548500 1.0
Se Se9 1 0.11723900 0.32235000 0.00237100 1.0
Se Se10 1 0.62509500 0.74137700 0.63451500 1.0
Se Se11 1 0.87490500 0.24137700 0.36548500 1.0
|
60 | 41,974 | mp-973935 | 0.061308 | 0 | OsN2 | 0.061308 | ['Os', 'N'] | # generated using pymatgen
data_OsN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82418889
_cell_length_b 2.82418889
_cell_length_c 4.96432300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997393
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsN2
_chemical_formula_sum 'Os1 N2'
_cell_volume 34.29085044
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.00000000 0.00000000 0.00000000 1
N N1 1 0.00000000 0.00000000 0.38356700 1
N N2 1 0.00000000 0.00000000 0.61643300 1
| 191 | 191 | # generated using pymatgen
data_OsN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82418889
_cell_length_b 2.82418889
_cell_length_c 4.96432300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsN2
_chemical_formula_sum 'Os1 N2'
_cell_volume 34.29084151
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.00000000 0.00000000 0.00000000 1.0
N N1 1 0.00000000 0.00000000 0.38356700 1.0
N N2 1 0.00000000 0.00000000 0.61643300 1.0
|
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in Data Studio
All-atom Diffusion Transformers - MP20 dataset
MP20 dataset from the paper "All-atom Diffusion Transformers: Unified generative modelling of molecules and materials", by Chaitanya K. Joshi, Xiang Fu, Yi-Lun Liao, Vahe Gharakhanyan, Benjamin Kurt Miller, Anuroop Sriram*, and Zachary W. Ulissi* from FAIR Chemistry at Meta (* Joint last author).
Original data source: https://github.com/txie-93/cdvae (Adapted from Materials Project)
GitHub: https://github.com/facebookresearch/all-atom-diffusion-transformer
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