ids
stringlengths 4
10
| material_id
stringlengths 4
10
| pretty_formula
stringlengths 1
17
| cif
stringlengths 689
1.73k
| cif.conv
stringlengths 696
5.07k
| pos
listlengths 1
20
| cell
listlengths 3
3
| atomic_numbers
listlengths 1
20
| pbc
listlengths 3
3
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
11.8
| e_above_hull
float64 0
0.08
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| elements
listlengths 1
7
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1112516
|
mp-1112516
|
Cs2RbGdCl6
|
# generated using pymatgen
data_Cs2RbGdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22059716
_cell_length_b 8.22059716
_cell_length_c 8.22059716
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbGdCl6
_chemical_formula_sum 'Cs2 Rb1 Gd1 Cl6'
_cell_volume 392.82136716
_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
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Gd Gd3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77016700 0.22983300 0.22983300 1
Cl Cl5 1 0.22983300 0.22983300 0.77016700 1
Cl Cl6 1 0.22983300 0.77016700 0.77016700 1
Cl Cl7 1 0.22983300 0.77016700 0.22983300 1
Cl Cl8 1 0.77016700 0.22983300 0.77016700 1
Cl Cl9 1 0.77016700 0.77016700 0.22983300 1
|
# generated using pymatgen
data_Cs2RbGdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.62567999
_cell_length_b 11.62567999
_cell_length_c 11.62567999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbGdCl6
_chemical_formula_sum 'Cs8 Rb4 Gd4 Cl24'
_cell_volume 1571.28546639
_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
Rb Rb8 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Gd Gd12 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd13 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd14 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22983300 0.00000000 1.0
Cl Cl17 1 0.72983300 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77016700 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72983300 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27016700 1.0
Cl Cl21 1 0.77016700 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72983300 0.50000000 1.0
Cl Cl23 1 0.72983300 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27016700 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22983300 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77016700 1.0
Cl Cl27 1 0.77016700 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22983300 0.50000000 1.0
Cl Cl29 1 0.22983300 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77016700 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22983300 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77016700 1.0
Cl Cl33 1 0.27016700 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72983300 0.00000000 1.0
Cl Cl35 1 0.22983300 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27016700 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72983300 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27016700 1.0
Cl Cl39 1 0.27016700 0.50000000 0.00000000 1.0
|
[
[
2.373081991612737,
1.6780223685810447,
4.110298580000001
],
[
7.1192459748382095,
5.034067105743133,
12.330895739999999
],
[
4.746163983225474,
3.3560447371620894,
8.220597160000002
],
[
0,
0,
0
],
[
3.463907098369398,
5.169429814171829,
5.99966308707428
],
[
2.1816502135133202,
1.5426596601523488,
8.22059716
],
[
6.028420868081551,
1.5426596601523481,
10.44153123292572
],
[
3.463907098369398,
5.169429814171829,
10.44153123292572
],
[
6.028420868081551,
1.5426596601523481,
5.99966308707428
],
[
7.310677752937627,
5.169429814171828,
8.22059716
]
] |
[
[
7.11924597483821,
0,
4.110298579999999
],
[
2.3730819916127355,
6.712089474324176,
4.110298579999999
],
[
0,
0,
8.22059716
]
] |
[
55,
55,
37,
64,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.496657
| 3.1649
| 0.010905
| 225
| 225
|
[
"Cl",
"Cs",
"Gd",
"Rb"
] |
mp-1401
|
mp-1401
|
ZrZn2
|
# generated using pymatgen
data_ZrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24442432
_cell_length_b 5.24442432
_cell_length_c 5.24442432
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrZn2
_chemical_formula_sum 'Zr2 Zn4'
_cell_volume 101.99490321
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Zr Zr1 1 0.25000000 0.25000000 0.25000000 1
Zn Zn2 1 0.62500000 0.62500000 0.62500000 1
Zn Zn3 1 0.12500000 0.62500000 0.62500000 1
Zn Zn4 1 0.62500000 0.12500000 0.62500000 1
Zn Zn5 1 0.62500000 0.62500000 0.12500000 1
|
# generated using pymatgen
data_ZrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41673600
_cell_length_b 7.41673600
_cell_length_c 7.41673600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrZn2
_chemical_formula_sum 'Zr8 Zn16'
_cell_volume 407.97961288
_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
Zr Zr0 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.25000000 0.25000000 0.75000000 1.0
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr3 1 0.25000000 0.75000000 0.25000000 1.0
Zr Zr4 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr5 1 0.75000000 0.25000000 0.25000000 1.0
Zr Zr6 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr7 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn8 1 0.12500000 0.12500000 0.12500000 1.0
Zn Zn9 1 0.37500000 0.62500000 0.87500000 1.0
Zn Zn10 1 0.37500000 0.37500000 0.12500000 1.0
Zn Zn11 1 0.12500000 0.87500000 0.87500000 1.0
Zn Zn12 1 0.12500000 0.62500000 0.62500000 1.0
Zn Zn13 1 0.37500000 0.12500000 0.37500000 1.0
Zn Zn14 1 0.37500000 0.87500000 0.62500000 1.0
Zn Zn15 1 0.12500000 0.37500000 0.37500000 1.0
Zn Zn16 1 0.62500000 0.12500000 0.62500000 1.0
Zn Zn17 1 0.87500000 0.62500000 0.37500000 1.0
Zn Zn18 1 0.87500000 0.37500000 0.62500000 1.0
Zn Zn19 1 0.62500000 0.87500000 0.37500000 1.0
Zn Zn20 1 0.62500000 0.62500000 0.12500000 1.0
Zn Zn21 1 0.87500000 0.12500000 0.87500000 1.0
Zn Zn22 1 0.87500000 0.87500000 0.12500000 1.0
Zn Zn23 1 0.62500000 0.37500000 0.87500000 1.0
|
[
[
0,
0,
0
],
[
4.54180468934493,
3.2115408946606614,
7.866636480000001
],
[
4.54180468934493,
1.60577044733033,
5.24442432
],
[
2.270902344672465,
1.6057704473303307,
6.5555304
],
[
2.270902344672465,
1.6057704473303307,
3.9333182400000006
],
[
3.0278697928966203,
3.7467977104374373,
5.24442432
]
] |
[
[
4.54180468934493,
0,
2.6222121600000006
],
[
1.5139348964483104,
4.282054526214215,
2.6222121600000006
],
[
0,
0,
5.24442432
]
] |
[
40,
40,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.302553
| 0
| 0
| 227
| 227
|
[
"Zr",
"Zn"
] |
mp-20192
|
mp-20192
|
HfMnSi
|
# generated using pymatgen
data_HfMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67532900
_cell_length_b 6.49774200
_cell_length_c 7.57687000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMnSi
_chemical_formula_sum 'Hf4 Mn4 Si4'
_cell_volume 180.94580563
_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
Hf Hf0 1 0.25000000 0.97251100 0.32097300 1
Hf Hf1 1 0.25000000 0.47251100 0.17902700 1
Hf Hf2 1 0.75000000 0.02748900 0.67902700 1
Hf Hf3 1 0.75000000 0.52748900 0.82097300 1
Mn Mn4 1 0.25000000 0.35797000 0.56437500 1
Mn Mn5 1 0.25000000 0.85797000 0.93562500 1
Mn Mn6 1 0.75000000 0.64203000 0.43562500 1
Mn Mn7 1 0.75000000 0.14203000 0.06437500 1
Si Si8 1 0.25000000 0.72621700 0.62382300 1
Si Si9 1 0.25000000 0.22621700 0.87617700 1
Si Si10 1 0.75000000 0.27378300 0.37617700 1
Si Si11 1 0.75000000 0.77378300 0.12382300 1
|
# generated using pymatgen
data_HfMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67532900
_cell_length_b 6.49774200
_cell_length_c 7.57687000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMnSi
_chemical_formula_sum 'Hf4 Mn4 Si4'
_cell_volume 180.94580563
_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
Hf Hf0 1 0.25000000 0.97251100 0.67902700 1.0
Hf Hf1 1 0.25000000 0.47251100 0.82097300 1.0
Hf Hf2 1 0.75000000 0.02748900 0.32097300 1.0
Hf Hf3 1 0.75000000 0.52748900 0.17902700 1.0
Mn Mn4 1 0.25000000 0.35797000 0.43562500 1.0
Mn Mn5 1 0.25000000 0.85797000 0.06437500 1.0
Mn Mn6 1 0.75000000 0.64203000 0.56437500 1.0
Mn Mn7 1 0.75000000 0.14203000 0.93562500 1.0
Si Si8 1 0.25000000 0.72621700 0.37617700 1.0
Si Si9 1 0.25000000 0.22621700 0.12382300 1.0
Si Si10 1 0.75000000 0.27378300 0.62382300 1.0
Si Si11 1 0.75000000 0.77378300 0.87617700 1.0
|
[
[
0.9188322499999997,
6.319125570162,
2.431970694510001
],
[
0.9188322499999998,
3.070254570162,
1.3564643054900003
],
[
2.75649675,
0.178616429838,
5.144899305490001
],
[
2.75649675,
3.4274874298379996,
6.22040569451
],
[
0.9188322499999999,
2.32599670374,
4.27619600625
],
[
0.9188322499999997,
5.57486770374,
7.089108993750001
],
[
2.7564967499999997,
4.17174529626,
3.3006739937500007
],
[
2.75649675,
0.9228742962599998,
0.48776100625000024
],
[
0.9188322499999997,
4.718770702014,
4.72662577401
],
[
0.9188322499999999,
1.4698997020139999,
6.638679225990001
],
[
2.75649675,
1.778971297986,
2.8502442259900005
],
[
2.7564967499999997,
5.027842297986,
0.9381907740100005
]
] |
[
[
3.675329,
0,
2.2504899478317213e-16
],
[
-3.9787194709926604e-16,
6.497742,
3.9787194709926604e-16
],
[
0,
0,
7.57687
]
] |
[
72,
72,
72,
72,
25,
25,
25,
25,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.665837
| 0
| 0
| 62
| 62
|
[
"Hf",
"Mn",
"Si"
] |
mp-561672
|
mp-561672
|
Cs4IrO4
|
# generated using pymatgen
data_Cs4IrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29244356
_cell_length_b 6.29244356
_cell_length_c 6.78438284
_cell_angle_alpha 74.16677122
_cell_angle_beta 74.16677122
_cell_angle_gamma 65.60181247
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs4IrO4
_chemical_formula_sum 'Cs4 Ir1 O4'
_cell_volume 231.39127447
_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 0.19055500 0.19055500 0.40902500 1
Cs Cs1 1 0.38500200 0.38500200 0.84208400 1
Cs Cs2 1 0.61499800 0.61499800 0.15791600 1
Cs Cs3 1 0.80944500 0.80944500 0.59097500 1
Ir Ir4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.69254600 0.09544500 0.18277100 1
O O6 1 0.30745400 0.90455500 0.81722900 1
O O7 1 0.09544500 0.69254600 0.18277100 1
O O8 1 0.90455500 0.30745400 0.81722900 1
|
# generated using pymatgen
data_Cs4IrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57832799
_cell_length_b 6.81750399
_cell_length_c 6.78438284
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.94084583
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs4IrO4
_chemical_formula_sum 'Cs8 Ir2 O8'
_cell_volume 462.78254829
_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 0.19055500 0.00000000 0.59097500 1.0
Cs Cs1 1 0.38500200 0.00000000 0.15791600 1.0
Cs Cs2 1 0.61499800 0.00000000 0.84208400 1.0
Cs Cs3 1 0.80944500 0.00000000 0.40902500 1.0
Cs Cs4 1 0.69055500 0.50000000 0.59097500 1.0
Cs Cs5 1 0.88500200 0.50000000 0.15791600 1.0
Cs Cs6 1 0.11499800 0.50000000 0.84208400 1.0
Cs Cs7 1 0.30944500 0.50000000 0.40902500 1.0
Ir Ir8 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir9 1 0.50000000 0.50000000 0.00000000 1.0
O O10 1 0.39399550 0.70144950 0.81722900 1.0
O O11 1 0.60600450 0.29855050 0.18277100 1.0
O O12 1 0.39399550 0.29855050 0.81722900 1.0
O O13 1 0.60600450 0.70144950 0.18277100 1.0
O O14 1 0.89399550 0.20144950 0.81722900 1.0
O O15 1 0.10600450 0.79855050 0.18277100 1.0
O O16 1 0.89399550 0.79855050 0.81722900 1.0
O O17 1 0.10600450 0.20144950 0.18277100 1.0
|
[
[
6.6929618162946145,
4.560395655823092,
6.788742137203871
],
[
5.085160982027878,
3.4648854555156805,
3.1830433900443182
],
[
3.1834203499892633,
2.1690929566347337,
7.034977916231798
],
[
1.5756195157225263,
1.0735827563273217,
3.4292791690722444
],
[
0,
0,
0
],
[
6.156883363686624,
1.732189198729294,
7.625194765886786
],
[
2.111697968330518,
3.9017892134211207,
2.592826540389332
],
[
3.86471162795014,
5.096243342602718,
7.625194765886786
],
[
4.403869704067001,
0.5377350695476969,
2.592826540389332
]
] |
[
[
6.053707762727956,
0,
1.7168192331380583
],
[
2.2148735692891854,
5.633978412150414,
1.7168192331380585
],
[
0,
0,
6.78438284
]
] |
[
55,
55,
55,
55,
77,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.451016
| 0.3652
| 0
| 12
| 12
|
[
"Cs",
"Ir",
"O"
] |
mp-1229011
|
mp-1229011
|
AgSnSe2
|
# generated using pymatgen
data_AgSnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03252249
_cell_length_b 7.03252249
_cell_length_c 7.03252290
_cell_angle_alpha 33.55368324
_cell_angle_beta 33.55368324
_cell_angle_gamma 33.55367831
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSnSe2
_chemical_formula_sum 'Ag1 Sn1 Se2'
_cell_volume 94.64136915
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Se Se2 1 0.25181600 0.25181600 0.25181600 1
Se Se3 1 0.74818400 0.74818400 0.74818400 1
|
# generated using pymatgen
data_AgSnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05980235
_cell_length_b 4.05980235
_cell_length_c 19.89123883
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSnSe2
_chemical_formula_sum 'Ag3 Sn3 Se6'
_cell_volume 283.92409136
_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
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.66666667 0.33333333 0.33333333 1.0
Ag Ag2 1 0.33333333 0.66666667 0.66666667 1.0
Sn Sn3 1 0.66666667 0.33333333 0.83333333 1.0
Sn Sn4 1 0.33333333 0.66666667 0.16666667 1.0
Sn Sn5 1 1.00000000 1.00000000 0.50000000 1.0
Se Se6 1 0.33333333 0.66666667 0.91848267 1.0
Se Se7 1 0.00000000 0.00000000 0.74818400 1.0
Se Se8 1 0.00000000 0.00000000 0.25181600 1.0
Se Se9 1 0.66666667 0.33333333 0.08151733 1.0
Se Se10 1 0.66666667 0.33333333 0.58514933 1.0
Se Se11 1 0.33333333 0.66666667 0.41485067 1.0
|
[
[
0,
0,
0
],
[
2.826931171311029,
1.731111675753502,
4.688102903107341
],
[
1.4237329996697161,
0.8718432354830877,
2.309994394952156
],
[
4.230129342952342,
2.590380116023917,
7.0662114112625245
]
] |
[
[
3.8870021289425565,
0,
1.1718414531073407
],
[
1.7668602136795017,
3.462223351507004,
1.1718414531073407
],
[
0,
0,
7.0325229
]
] |
[
47,
50,
34,
34
] |
[
1,
1,
1
] | -0.524788
| 0
| 0
| 166
| 166
|
[
"Ag",
"Se",
"Sn"
] |
mvc-14156
|
mvc-14156
|
MgCuF5
|
# generated using pymatgen
data_MgCuF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24904873
_cell_length_b 5.24904873
_cell_length_c 7.46130250
_cell_angle_alpha 69.16948384
_cell_angle_beta 69.16948384
_cell_angle_gamma 71.54207728
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCuF5
_chemical_formula_sum 'Mg2 Cu2 F10'
_cell_volume 175.27502943
_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 0.53961800 0.46038200 0.25000000 1
Mg Mg1 1 0.46038200 0.53961800 0.75000000 1
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.11185000 0.88815000 0.75000000 1
F F5 1 0.88815000 0.11185000 0.25000000 1
F F6 1 0.22465000 0.26764000 0.87639900 1
F F7 1 0.73236000 0.77535000 0.62360100 1
F F8 1 0.70998400 0.32104400 0.53903100 1
F F9 1 0.67895600 0.29001600 0.96096900 1
F F10 1 0.29001600 0.67895600 0.46096900 1
F F11 1 0.32104400 0.70998400 0.03903100 1
F F12 1 0.26764000 0.22465000 0.37639900 1
F F13 1 0.77535000 0.73236000 0.12360100 1
|
# generated using pymatgen
data_MgCuF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51773000
_cell_length_b 6.13663800
_cell_length_c 7.46130250
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.99436354
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCuF5
_chemical_formula_sum 'Mg4 Cu4 F20'
_cell_volume 350.55005874
_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 0.96038200 0.25000000 1.0
Mg Mg1 1 0.00000000 0.53961800 0.75000000 1.0
Mg Mg2 1 0.00000000 0.46038200 0.25000000 1.0
Mg Mg3 1 0.50000000 0.03961800 0.75000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.00000000 1.0
F F8 1 0.00000000 0.88815000 0.75000000 1.0
F F9 1 0.50000000 0.61185000 0.25000000 1.0
F F10 1 0.25385500 0.52149500 0.87639900 1.0
F F11 1 0.74614500 0.52149500 0.62360100 1.0
F F12 1 0.48448600 0.80553000 0.53903100 1.0
F F13 1 0.01551400 0.30553000 0.96096900 1.0
F F14 1 0.01551400 0.69447000 0.46096900 1.0
F F15 1 0.48448600 0.19447000 0.03903100 1.0
F F16 1 0.75385500 0.97850500 0.37639900 1.0
F F17 1 0.24614500 0.97850500 0.12360100 1.0
F F18 1 0.50000000 0.38815000 0.75000000 1.0
F F19 1 0.00000000 0.11185000 0.25000000 1.0
F F20 1 0.75385500 0.02149500 0.87639900 1.0
F F21 1 0.24614500 0.02149500 0.62360100 1.0
F F22 1 0.98448600 0.30553000 0.53903100 1.0
F F23 1 0.51551400 0.80553000 0.96096900 1.0
F F24 1 0.51551400 0.19447000 0.46096900 1.0
F F25 1 0.98448600 0.69447000 0.03903100 1.0
F F26 1 0.25385500 0.47850500 0.37639900 1.0
F F27 1 0.74614500 0.47850500 0.12360100 1.0
|
[
[
2.558351904936214,
2.2044509264298133,
0.23751470969826508
],
[
0.3273506850871639,
2.5838573185272296,
4.673089362810338
],
[
2.459652750272142,
0,
2.8049718531930496
],
[
0,
0,
0
],
[
1.3331103801931914,
4.252735967758598,
3.7911483916863933
],
[
1.5525922098301859,
0.5355722771984459,
1.1194556808222105
],
[
-0.8681821716794863,
3.712614797727444,
5.715344215237145
],
[
1.4182883657758278,
1.281542818680303,
3.722553010949789
],
[
3.6411942966829947,
1.3886860039694617,
2.2332485704406495
],
[
0.5817958782488336,
1.537257632193989,
6.466518538018821
],
[
-0.7554917066596156,
3.3996222409875814,
2.6773555020679547
],
[
2.3039067117745446,
3.2510506127630547,
-1.5559144655102175
],
[
1.4674142242475507,
3.5067654262767403,
1.1880510615588151
],
[
3.753884761702865,
1.0756934472296,
-0.8047401427285411
]
] |
[
[
4.919305500544285,
0,
-1.8311051204748896
],
[
-2.0336029105209064,
4.788308244957044,
-0.6993396338774956
],
[
0,
0,
7.44104882686099
]
] |
[
12,
12,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.530674
| 0
| 0
| 15
| 15
|
[
"Cu",
"F",
"Mg"
] |
mp-571215
|
mp-571215
|
Ca2Sb4Pd3
|
# generated using pymatgen
data_Ca2Sb4Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.38813430
_cell_length_b 21.38813430
_cell_length_c 21.38813430
_cell_angle_alpha 167.88168362
_cell_angle_beta 167.88168362
_cell_angle_gamma 17.17013822
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Sb4Pd3
_chemical_formula_sum 'Ca4 Sb8 Pd6'
_cell_volume 431.16631975
_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 0.81252400 0.81252400 0.00000000 1
Ca Ca1 1 0.18747600 0.18747600 0.00000000 1
Ca Ca2 1 0.94451500 0.94451500 0.00000000 1
Ca Ca3 1 0.05548500 0.05548500 0.00000000 1
Sb Sb4 1 0.61822200 0.11822200 0.50000000 1
Sb Sb5 1 0.71558100 0.71558100 0.00000000 1
Sb Sb6 1 0.88177800 0.38177800 0.50000000 1
Sb Sb7 1 0.53724200 0.53724200 0.00000000 1
Sb Sb8 1 0.38177800 0.88177800 0.50000000 1
Sb Sb9 1 0.46275800 0.46275800 0.00000000 1
Sb Sb10 1 0.11822200 0.61822200 0.50000000 1
Sb Sb11 1 0.28441900 0.28441900 0.00000000 1
Pd Pd12 1 0.65391700 0.65391700 0.00000000 1
Pd Pd13 1 0.75000000 0.25000000 0.50000000 1
Pd Pd14 1 0.25000000 0.75000000 0.50000000 1
Pd Pd15 1 0.34608300 0.34608300 0.00000000 1
Pd Pd16 1 0.50000000 0.00000000 0.50000000 1
Pd Pd17 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ca2Sb4Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51526000
_cell_length_b 4.51526000
_cell_length_c 42.29697400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Sb4Pd3
_chemical_formula_sum 'Ca8 Sb16 Pd12'
_cell_volume 862.33263934
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.68747600 1.0
Ca Ca1 1 0.00000000 0.00000000 0.81252400 1.0
Ca Ca2 1 0.50000000 0.50000000 0.55548500 1.0
Ca Ca3 1 0.00000000 0.00000000 0.94451500 1.0
Ca Ca4 1 0.00000000 0.00000000 0.18747600 1.0
Ca Ca5 1 0.50000000 0.50000000 0.31252400 1.0
Ca Ca6 1 0.00000000 0.00000000 0.05548500 1.0
Ca Ca7 1 0.50000000 0.50000000 0.44451500 1.0
Sb Sb8 1 0.50000000 0.00000000 0.88177800 1.0
Sb Sb9 1 0.50000000 0.50000000 0.78441900 1.0
Sb Sb10 1 0.50000000 0.00000000 0.61822200 1.0
Sb Sb11 1 0.50000000 0.50000000 0.96275800 1.0
Sb Sb12 1 0.00000000 0.50000000 0.61822200 1.0
Sb Sb13 1 0.00000000 0.00000000 0.53724200 1.0
Sb Sb14 1 0.00000000 0.50000000 0.88177800 1.0
Sb Sb15 1 0.00000000 0.00000000 0.71558100 1.0
Sb Sb16 1 0.00000000 0.50000000 0.38177800 1.0
Sb Sb17 1 0.00000000 0.00000000 0.28441900 1.0
Sb Sb18 1 0.00000000 0.50000000 0.11822200 1.0
Sb Sb19 1 0.00000000 0.00000000 0.46275800 1.0
Sb Sb20 1 0.50000000 0.00000000 0.11822200 1.0
Sb Sb21 1 0.50000000 0.50000000 0.03724200 1.0
Sb Sb22 1 0.50000000 0.00000000 0.38177800 1.0
Sb Sb23 1 0.50000000 0.50000000 0.21558100 1.0
Pd Pd24 1 0.50000000 0.50000000 0.84608300 1.0
Pd Pd25 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd26 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd27 1 0.00000000 0.00000000 0.65391700 1.0
Pd Pd28 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd29 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd30 1 0.00000000 0.00000000 0.34608300 1.0
Pd Pd31 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd32 1 0.50000000 0.00000000 0.25000000 1.0
Pd Pd33 1 0.50000000 0.50000000 0.15391700 1.0
Pd Pd34 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd35 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
3.607154767653949,
3.648029790027045,
12.594097371727123
],
[
0.8322891966522733,
0.8417204081542331,
7.840818074159919
],
[
4.193121415946692,
4.240636408435189,
18.1143635307365
],
[
0.2463225483595307,
0.24911378974608822,
2.3205519151505425
],
[
2.7698575566082844,
0.5307872479293874,
4.706099873465197
],
[
3.176781751422211,
3.212779936564757,
8.539645460211595
],
[
3.939899650064975,
1.7140878511612514,
15.728815572292199
],
[
2.385055754271803,
2.4120823759713064,
1.080964591579845
],
[
1.669586407697938,
3.95896295025189,
15.728815572421842
],
[
2.054388210034419,
2.0776678222099716,
19.353950854307197
],
[
0.4995443142412474,
2.775662347020026,
4.706099873594842
],
[
1.262662212884011,
1.2769702616165208,
11.895269985675446
],
[
2.903027878807232,
2.935923980344106,
5.960668920681214
],
[
3.354878603336629,
1.1224375495453194,
10.217457722878699
],
[
1.0845653609695927,
3.3673126486359584,
10.217457723008343
],
[
1.53641608549899,
1.553826217837171,
14.474246525205825
],
[
2.1944263520461487,
4.4897501981812775,
20.673220159480103
],
[
-0.025295630106962782,
2.2448750990906388,
-0.23830471346341783
]
] |
[
[
4.490035224520148,
0,
-0.4766094271861244
],
[
-0.05059126021392557,
4.4897501981812775,
-0.4766094269268358
],
[
0,
0,
21.3881343
]
] |
[
20,
20,
20,
20,
51,
51,
51,
51,
51,
51,
51,
51,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.821918
| 0
| 0
| 139
| 139
|
[
"Ca",
"Pd",
"Sb"
] |
mp-1094918
|
mp-1094918
|
Ce2Mg
|
# generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.37248579
_cell_length_b 9.37248579
_cell_length_c 5.25421500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.29693726
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mg
_chemical_formula_sum 'Ce4 Mg2'
_cell_volume 155.60906625
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.12657300 0.87342700 0.25000000 1
Ce Ce1 1 0.79667300 0.20332700 0.25000000 1
Ce Ce2 1 0.20332700 0.79667300 0.75000000 1
Ce Ce3 1 0.87342700 0.12657300 0.75000000 1
Mg Mg4 1 0.45975200 0.54024800 0.25000000 1
Mg Mg5 1 0.54024800 0.45975200 0.75000000 1
|
# generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20718400
_cell_length_b 18.46856601
_cell_length_c 5.25421500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mg
_chemical_formula_sum 'Ce8 Mg4'
_cell_volume 311.21813272
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.87342700 0.25000000 1.0
Ce Ce1 1 0.50000000 0.70332700 0.25000000 1.0
Ce Ce2 1 0.00000000 0.79667300 0.75000000 1.0
Ce Ce3 1 0.50000000 0.62657300 0.75000000 1.0
Ce Ce4 1 0.50000000 0.37342700 0.25000000 1.0
Ce Ce5 1 0.00000000 0.20332700 0.25000000 1.0
Ce Ce6 1 0.50000000 0.29667300 0.75000000 1.0
Ce Ce7 1 0.00000000 0.12657300 0.75000000 1.0
Mg Mg8 1 0.00000000 0.54024800 0.25000000 1.0
Mg Mg9 1 0.50000000 0.95975200 0.75000000 1.0
Mg Mg10 1 0.50000000 0.04024800 0.25000000 1.0
Mg Mg11 1 0.00000000 0.45975200 0.75000000 1.0
|
[
[
0.3999570350042056,
1.31355375,
2.303152203764019
],
[
2.5174007959667946,
1.31355375,
5.123964287262065
],
[
0.6424914006644403,
3.94066125,
3.6997861165866857
],
[
2.7599351616270287,
3.94066125,
6.520598200084732
],
[
1.4527667571856029,
1.31355375,
8.365755982594353
],
[
1.7071254394456314,
3.94066125,
0.45799442125439915
]
] |
[
[
3.1598921966312323,
0,
-0.5487353861512507
],
[
2.0116123086432464e-15,
5.254215,
3.2172787908910053e-16
],
[
0,
0,
9.37248579
]
] |
[
58,
58,
58,
58,
12,
12
] |
[
1,
1,
1
] | 0.01202
| 0
| 0.024557
| 63
| 63
|
[
"Ce",
"Mg"
] |
mp-763350
|
mp-763350
|
V3O5F
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57547700
_cell_length_b 4.57186700
_cell_length_c 10.31604789
_cell_angle_alpha 63.74205026
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 193.52827154
_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 0.24973400 0.98436000 0.00722200 1
V V1 1 0.21766100 0.69543600 0.33288400 1
V V2 1 0.24859800 0.33733500 0.65304600 1
V V3 1 0.75140200 0.33733500 0.15304600 1
V V4 1 0.78233900 0.69543600 0.83288400 1
V V5 1 0.75026600 0.98436000 0.50722200 1
O O6 1 0.04330900 0.61627700 0.17394700 1
O O7 1 0.05415300 0.30659500 0.49741200 1
O O8 1 0.05562700 0.97003100 0.83170800 1
O O9 1 0.94584700 0.30659500 0.99741200 1
O O10 1 0.94437300 0.97003100 0.33170800 1
O O11 1 0.95669100 0.61627700 0.67394700 1
O O12 1 0.55932500 0.69242800 0.99691900 1
O O13 1 0.54501700 0.02908600 0.67416400 1
O O14 1 0.45498300 0.02908600 0.17416400 1
O O15 1 0.44067500 0.69242800 0.49691900 1
F F16 1 0.54555100 0.36780900 0.33313600 1
F F17 1 0.45444900 0.36780900 0.83313600 1
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57186700
_cell_length_b 4.57547700
_cell_length_c 10.31604789
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.25794974
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 193.52827148
_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 0.01564000 0.75026600 0.00722200 1.0
V V1 1 0.30456400 0.78233900 0.33288400 1.0
V V2 1 0.66266500 0.75140200 0.65304600 1.0
V V3 1 0.66266500 0.24859800 0.15304600 1.0
V V4 1 0.30456400 0.21766100 0.83288400 1.0
V V5 1 0.01564000 0.24973400 0.50722200 1.0
O O6 1 0.38372300 0.95669100 0.17394700 1.0
O O7 1 0.69340500 0.94584700 0.49741200 1.0
O O8 1 0.02996900 0.94437300 0.83170800 1.0
O O9 1 0.69340500 0.05415300 0.99741200 1.0
O O10 1 0.02996900 0.05562700 0.33170800 1.0
O O11 1 0.38372300 0.04330900 0.67394700 1.0
O O12 1 0.30757200 0.44067500 0.99691900 1.0
O O13 1 0.97091400 0.45498300 0.67416400 1.0
O O14 1 0.97091400 0.54501700 0.17416400 1.0
O O15 1 0.30757200 0.55932500 0.49691900 1.0
F F16 1 0.63219100 0.45444900 0.33313600 1.0
F F17 1 0.63219100 0.54555100 0.83313600 1.0
|
[
[
4.533379365779735,
1.1426521731180002,
9.188614653005347
],
[
0.1294752260921261,
0.995902899297,
6.171969346049983
],
[
4.527888555520673,
1.1374544312460004,
3.2137353927472243
],
[
2.241955891464783,
3.438022568754,
7.837556634166024
],
[
2.4154078901480163,
3.579574100703,
1.5481481046311831
],
[
2.247446701723845,
3.4328248268820003,
4.560883514098794
],
[
3.612797707041803,
0.19815933339300001,
7.645362293257264
],
[
3.6758117268591683,
0.24777580598100002,
4.652862792672397
],
[
3.6654427362950104,
0.2545200590790001,
1.5600969704916494
],
[
1.3898790628032773,
4.327701194019001,
0.02513165376584342
],
[
1.3795100722391203,
4.3209569409210005,
6.183918211910451
],
[
1.3268650429859123,
4.377317666607,
3.0176311543507097
],
[
3.1516016483378713,
2.559178673025,
0.031199308987273695
],
[
3.215164291994609,
2.493712748109,
3.0172384568039563
],
[
0.9292316279387192,
2.0817642518910007,
7.641059698222756
],
[
0.8656689842819808,
2.0162983269750003,
4.655020550406074
],
[
3.2046261424133116,
2.496156052827,
6.172267849647843
],
[
0.9186934783574212,
2.0793209471730005,
1.5445367107412873
]
] |
[
[
4.57186532811178,
0,
0.003909897487754519
],
[
-2.801671631311167e-16,
4.575477,
2.801671631311167e-16
],
[
0,
0,
9.251552380325355
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.605156
| 0.5655
| 0.001822
| 7
| 7
|
[
"F",
"O",
"V"
] |
mp-554121
|
mp-554121
|
NaHf2VF11
|
# generated using pymatgen
data_NaHf2VF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75785232
_cell_length_b 5.75785232
_cell_length_c 7.81745326
_cell_angle_alpha 69.49821670
_cell_angle_beta 69.49821670
_cell_angle_gamma 73.13075789
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHf2VF11
_chemical_formula_sum 'Na1 Hf2 V1 F11'
_cell_volume 223.19596033
_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 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 0.49631700 0.49631700 0.23422700 1
Hf Hf2 1 0.50368300 0.50368300 0.76577300 1
V V3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.19829200 0.77652000 0.30671400 1
F F5 1 0.22348000 0.80170800 0.69328600 1
F F6 1 0.80170800 0.22348000 0.69328600 1
F F7 1 0.77652000 0.19829200 0.30671400 1
F F8 1 0.50000000 0.50000000 0.50000000 1
F F9 1 0.66758200 0.33241800 0.00000000 1
F F10 1 0.33241800 0.66758200 0.00000000 1
F F11 1 0.74583000 0.74583000 0.64853100 1
F F12 1 0.25417000 0.25417000 0.35146900 1
F F13 1 0.73131400 0.73131400 0.11170400 1
F F14 1 0.26868600 0.26868600 0.88829600 1
|
# generated using pymatgen
data_NaHf2VF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24915600
_cell_length_b 6.86036200
_cell_length_c 7.81745326
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.85299327
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHf2VF11
_chemical_formula_sum 'Na2 Hf4 V2 F22'
_cell_volume 446.39192032
_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 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.50000000 0.00000000 1.0
Hf Hf2 1 0.99631700 0.50000000 0.76577300 1.0
Hf Hf3 1 0.00368300 0.50000000 0.23422700 1.0
Hf Hf4 1 0.49631700 0.00000000 0.76577300 1.0
Hf Hf5 1 0.50368300 0.00000000 0.23422700 1.0
V V6 1 0.00000000 0.00000000 0.50000000 1.0
V V7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.98740600 0.78911400 0.69328600 1.0
F F9 1 0.01259400 0.78911400 0.30671400 1.0
F F10 1 0.01259400 0.21088600 0.30671400 1.0
F F11 1 0.98740600 0.21088600 0.69328600 1.0
F F12 1 0.00000000 0.50000000 0.50000000 1.0
F F13 1 0.00000000 0.33241800 0.00000000 1.0
F F14 1 0.00000000 0.66758200 0.00000000 1.0
F F15 1 0.24583000 0.50000000 0.35146900 1.0
F F16 1 0.75417000 0.50000000 0.64853100 1.0
F F17 1 0.23131400 0.50000000 0.88829600 1.0
F F18 1 0.76868600 0.50000000 0.11170400 1.0
F F19 1 0.48740600 0.28911400 0.69328600 1.0
F F20 1 0.51259400 0.28911400 0.30671400 1.0
F F21 1 0.51259400 0.71088600 0.30671400 1.0
F F22 1 0.48740600 0.71088600 0.69328600 1.0
F F23 1 0.50000000 0.00000000 0.50000000 1.0
F F24 1 0.50000000 0.83241800 0.00000000 1.0
F F25 1 0.50000000 0.16758200 0.00000000 1.0
F F26 1 0.74583000 0.00000000 0.35146900 1.0
F F27 1 0.25417000 0.00000000 0.64853100 1.0
F F28 1 0.73131400 0.00000000 0.88829600 1.0
F F29 1 0.26868600 0.00000000 0.11170400 1.0
|
[
[
0,
0,
0
],
[
3.2351334720099865,
2.6664609999350097,
8.017859229053045
],
[
3.1878219821347566,
2.627465934138623,
3.832814516417111
],
[
0,
0,
3.90872663
],
[
2.0308601687978687,
4.244183574462304,
7.4871355223414495
],
[
1.8690787668188709,
4.1108401428468575,
4.363538223128707
],
[
4.392095285346874,
1.049743359611329,
4.363538223128707
],
[
4.5538766873258725,
1.1830867912267757,
7.4871355223414495
],
[
3.2114777270723716,
2.6469634670368167,
5.925336872735078
],
[
3.9426982044756795,
1.759796603570889,
2.016610242735078
],
[
2.4802572496690636,
3.5341303305027445,
2.016610242735078
],
[
1.6325225877799694,
1.345557408833495,
3.77271613063089
],
[
4.790432866364775,
3.948369525240138,
8.077957614839265
],
[
1.7257582091523336,
1.4224040522085075,
8.027882340403993
],
[
4.6971972449924095,
3.8715228818651255,
3.822791405066163
]
] |
[
[
5.393157374657757,
0,
2.016610242735078
],
[
1.0297980794869868,
5.2939269340736335,
2.016610242735078
],
[
0,
0,
7.81745326
]
] |
[
11,
72,
72,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.827939
| 3.1814
| 0
| 12
| 12
|
[
"F",
"Hf",
"Na",
"V"
] |
mp-12666
|
mp-12666
|
Be12Pd
|
# generated using pymatgen
data_Be12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55176553
_cell_length_b 5.55176553
_cell_length_c 5.55176553
_cell_angle_alpha 98.15604054
_cell_angle_beta 98.15604054
_cell_angle_gamma 135.74663848
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be12Pd
_chemical_formula_sum 'Be12 Pd1'
_cell_volume 110.61682768
_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 0.50000000 1
Be Be1 1 0.50000000 0.00000000 0.00000000 1
Be Be2 1 0.00000000 0.50000000 0.00000000 1
Be Be3 1 0.50000000 0.50000000 0.50000000 1
Be Be4 1 0.65176300 0.00000000 0.65176300 1
Be Be5 1 0.00000000 0.65176300 0.65176300 1
Be Be6 1 0.00000000 0.34823700 0.34823700 1
Be Be7 1 0.34823700 0.00000000 0.34823700 1
Be Be8 1 0.72552400 0.50000000 0.22552400 1
Be Be9 1 0.50000000 0.72552400 0.22552400 1
Be Be10 1 0.50000000 0.27447600 0.77447600 1
Be Be11 1 0.27447600 0.50000000 0.77447600 1
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Be12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27315400
_cell_length_b 7.27315400
_cell_length_c 4.18220800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be12Pd
_chemical_formula_sum 'Be24 Pd2'
_cell_volume 221.23365539
_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
Be Be0 1 0.25000000 0.25000000 0.25000000 1.0
Be Be1 1 0.25000000 0.75000000 0.25000000 1.0
Be Be2 1 0.25000000 0.75000000 0.75000000 1.0
Be Be3 1 0.25000000 0.25000000 0.75000000 1.0
Be Be4 1 0.50000000 0.15176300 0.50000000 1.0
Be Be5 1 0.65176300 0.00000000 0.00000000 1.0
Be Be6 1 0.34823700 0.00000000 0.00000000 1.0
Be Be7 1 0.50000000 0.84823700 0.50000000 1.0
Be Be8 1 0.50000000 0.72552400 0.00000000 1.0
Be Be9 1 0.22552400 0.00000000 0.50000000 1.0
Be Be10 1 0.77447600 0.00000000 0.50000000 1.0
Be Be11 1 0.50000000 0.27447600 0.00000000 1.0
Be Be12 1 0.75000000 0.75000000 0.75000000 1.0
Be Be13 1 0.75000000 0.25000000 0.75000000 1.0
Be Be14 1 0.75000000 0.25000000 0.25000000 1.0
Be Be15 1 0.75000000 0.75000000 0.25000000 1.0
Be Be16 1 0.00000000 0.65176300 0.00000000 1.0
Be Be17 1 0.15176300 0.50000000 0.50000000 1.0
Be Be18 1 0.84823700 0.50000000 0.50000000 1.0
Be Be19 1 0.00000000 0.34823700 0.00000000 1.0
Be Be20 1 0.00000000 0.22552400 0.50000000 1.0
Be Be21 1 0.72552400 0.50000000 0.00000000 1.0
Be Be22 1 0.27447600 0.50000000 0.00000000 1.0
Be Be23 1 0.00000000 0.77447600 0.50000000 1.0
Pd Pd24 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd25 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.905651746214927,
2.571448257065554,
1.1814392865630494
],
[
3.8742023291829306,
6.180256752745595e-18,
4.351135147448527
],
[
1.9371011645914653,
6.180256752745595e-18,
3.5635089562242634
],
[
0.9685505816234616,
2.571448257065554,
0.39381309533878595
],
[
2.6116714619689807,
3.351949660739633,
4.680342129950704
],
[
1.2625308654613048,
3.351949660739633,
2.4466757817851965
],
[
4.54877262696855,
1.7909468533914747,
5.467968321340902
],
[
3.199632030460873,
1.7909468533914747,
3.2343019731753953
],
[
1.5002383612449135,
1.159846593452904,
1.8620539513390304
],
[
2.3739639673315645,
1.159846593452904,
5.264963960862913
],
[
3.4373395250982894,
3.983049920678204,
2.6496801422631866
],
[
4.311065131184941,
3.983049920678204,
6.052590151787069
],
[
0,
0,
0
]
] |
[
[
3.8742023291829306,
0,
1.575252382448527
],
[
1.9371011632469233,
5.142896514131108,
0.7876261906775718
],
[
0,
0,
5.55176553
]
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
46
] |
[
1,
1,
1
] | -0.066091
| 0
| 0.079452
| 139
| 139
|
[
"Be",
"Pd"
] |
mp-1216651
|
mp-1216651
|
Tl2FeCu3Te4
|
# generated using pymatgen
data_Tl2FeCu3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09388896
_cell_length_b 8.09388896
_cell_length_c 5.85789000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.65146089
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2FeCu3Te4
_chemical_formula_sum 'Tl2 Fe1 Cu3 Te4'
_cell_volume 258.51326379
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.50000000 0.00000000 0.24861600 1
Tl Tl1 1 0.00000000 0.50000000 0.75138400 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1
Te Te6 1 0.35686000 0.13698700 0.75318400 1
Te Te7 1 0.86301300 0.64314000 0.24681600 1
Te Te8 1 0.13698700 0.35686000 0.24681600 1
Te Te9 1 0.64314000 0.86301300 0.75318400 1
|
# generated using pymatgen
data_Tl2FeCu3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84712000
_cell_length_b 15.09487800
_cell_length_c 5.85789000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2FeCu3Te4
_chemical_formula_sum 'Tl4 Fe2 Cu6 Te8'
_cell_volume 517.02652728
_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 0.25000000 0.75000000 0.24861600 1.0
Tl Tl1 1 0.75000000 0.75000000 0.75138400 1.0
Tl Tl2 1 0.75000000 0.25000000 0.24861600 1.0
Tl Tl3 1 0.25000000 0.25000000 0.75138400 1.0
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu9 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu10 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.50000000 1.0
Te Te12 1 0.24692350 0.89006350 0.75318400 1.0
Te Te13 1 0.75307650 0.89006350 0.24681600 1.0
Te Te14 1 0.74692350 0.60993650 0.24681600 1.0
Te Te15 1 0.25307650 0.60993650 0.75318400 1.0
Te Te16 1 0.74692350 0.39006350 0.75318400 1.0
Te Te17 1 0.25307650 0.39006350 0.24681600 1.0
Te Te18 1 0.24692350 0.10993650 0.24681600 1.0
Te Te19 1 0.75307650 0.10993650 0.75318400 1.0
|
[
[
2.7261790789158136,
1.4563651802400002,
2.9909375208927713
],
[
5.452358157831627,
4.40152481976,
1.934930561785543
],
[
0,
0,
0
],
[
2.7261790789158136,
2.928945,
-1.056006959107228
],
[
2.726179078915814,
5.85789,
-1.0560069591072279
],
[
4.710102794157136e-16,
2.928945,
1.7934615595643224e-16
],
[
1.945728532203795,
4.412069021759999,
1.025934360448069
],
[
4.705455970864746,
1.44582097824,
-0.04306782029793317
],
[
0.7469021869668812,
1.44582097824,
6.024942862083476
],
[
3.5066296256278333,
4.41206902176,
4.955940681337474
]
] |
[
[
5.452358157831626,
0,
-2.112013918214457
],
[
9.420205588314272e-16,
5.85789,
3.586923119128645e-16
],
[
0,
0,
8.09388896
]
] |
[
81,
81,
26,
29,
29,
29,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.29277
| 0
| 0.04331
| 21
| 21
|
[
"Cu",
"Fe",
"Te",
"Tl"
] |
mp-553281
|
mp-553281
|
Ba2LaNbO6
|
# generated using pymatgen
data_Ba2LaNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13824641
_cell_length_b 6.13824641
_cell_length_c 6.22098520
_cell_angle_alpha 60.26388330
_cell_angle_beta 60.26388330
_cell_angle_gamma 60.13957972
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LaNbO6
_chemical_formula_sum 'Ba2 La1 Nb1 O6'
_cell_volume 166.57630491
_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 0.24611200 0.24611200 0.76161300 1
Ba Ba1 1 0.75388800 0.75388800 0.23838700 1
La La2 1 0.00000000 0.00000000 0.50000000 1
Nb Nb3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.72789200 0.72789200 0.70316600 1
O O5 1 0.27210800 0.27210800 0.29683400 1
O O6 1 0.22897100 0.69403400 0.81160300 1
O O7 1 0.30596600 0.77102900 0.18839700 1
O O8 1 0.77102900 0.30596600 0.18839700 1
O O9 1 0.69403400 0.22897100 0.81160300 1
|
# generated using pymatgen
data_Ba2LaNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62427000
_cell_length_b 6.15119200
_cell_length_c 6.22098520
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.96962003
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LaNbO6
_chemical_formula_sum 'Ba4 La2 Nb2 O12'
_cell_volume 333.15260975
_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 0.25388800 0.50000000 0.76161300 1.0
Ba Ba1 1 0.24611200 0.00000000 0.23838700 1.0
Ba Ba2 1 0.75388800 0.00000000 0.76161300 1.0
Ba Ba3 1 0.74611200 0.50000000 0.23838700 1.0
La La4 1 0.00000000 0.00000000 0.50000000 1.0
La La5 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb6 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.77210800 0.50000000 0.70316600 1.0
O O9 1 0.72789200 0.00000000 0.29683400 1.0
O O10 1 0.03849750 0.73253150 0.81160300 1.0
O O11 1 0.46150250 0.23253150 0.18839700 1.0
O O12 1 0.46150250 0.76746850 0.18839700 1.0
O O13 1 0.03849750 0.26746850 0.81160300 1.0
O O14 1 0.27210800 0.00000000 0.70316600 1.0
O O15 1 0.22789200 0.50000000 0.29683400 1.0
O O16 1 0.53849750 0.23253150 0.81160300 1.0
O O17 1 0.96150250 0.73253150 0.18839700 1.0
O O18 1 0.96150250 0.26746850 0.18839700 1.0
O O19 1 0.53849750 0.76746850 0.81160300 1.0
|
[
[
-2.6175894795490113,
3.7873657753412044,
4.6802320460687
],
[
4.434690389001151,
1.2364119944882719,
-1.5246643670764544
],
[
2.671989933817454,
0,
1.592367422498011
],
[
0.9085504547260697,
2.5118888849147387,
4.680113857904269
],
[
1.34387329422977,
1.3670101213927595,
3.0532064469053473
],
[
0.47322761522236845,
3.656767648436718,
0.10236123208689873
],
[
-0.017212007917389836,
3.8734783500938526,
3.4862460548070615
],
[
2.679379317622069,
3.486672580705832,
-1.7486984150215397
],
[
1.8343129173695292,
1.150299419735626,
-0.33067837581481596
],
[
-0.8622784081699307,
1.5371051891236458,
4.904266094013786
]
] |
[
[
5.343979867634908,
0,
-3.0199251918202696
],
[
-3.5268789581827686,
5.023777769829477,
-0.029167166003775644
],
[
0,
0,
6.204660036816292
]
] |
[
56,
56,
57,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.387982
| 3.0489
| 0
| 12
| 12
|
[
"Ba",
"La",
"Nb",
"O"
] |
mp-776094
|
mp-776094
|
LiFeF4
|
# generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04237200
_cell_length_b 5.12507537
_cell_length_c 5.13006033
_cell_angle_alpha 91.12019228
_cell_angle_beta 99.17554934
_cell_angle_gamma 92.41935898
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li2 Fe2 F8'
_cell_volume 130.71432277
_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 0.75327200 0.02232600 0.68290800 1
Li Li1 1 0.24672800 0.97767400 0.31709200 1
Fe Fe2 1 0.78063100 0.45668300 0.19984100 1
Fe Fe3 1 0.21936900 0.54331700 0.80015900 1
F F4 1 0.60024900 0.15986800 0.31886800 1
F F5 1 0.04439000 0.26203300 0.00640800 1
F F6 1 0.08855400 0.28542400 0.50941700 1
F F7 1 0.56386800 0.35726700 0.82851200 1
F F8 1 0.43613200 0.64273300 0.17148800 1
F F9 1 0.91144600 0.71457600 0.49058300 1
F F10 1 0.95561000 0.73796700 0.99359200 1
F F11 1 0.39975100 0.84013200 0.68113200 1
|
# generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04237200
_cell_length_b 5.12507537
_cell_length_c 5.13006033
_cell_angle_alpha 91.12019228
_cell_angle_beta 99.17554934
_cell_angle_gamma 92.41935898
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li2 Fe2 F8'
_cell_volume 130.71432291
_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 0.75327200 0.02232600 0.68290800 1.0
Li Li1 1 0.24672800 0.97767400 0.31709200 1.0
Fe Fe2 1 0.78063100 0.45668300 0.19984100 1.0
Fe Fe3 1 0.21936900 0.54331700 0.80015900 1.0
F F4 1 0.60024900 0.15986800 0.31886800 1.0
F F5 1 0.04439000 0.26203300 0.00640800 1.0
F F6 1 0.08855400 0.28542400 0.50941700 1.0
F F7 1 0.56386800 0.35726700 0.82851200 1.0
F F8 1 0.43613200 0.64273300 0.17148800 1.0
F F9 1 0.91144600 0.71457600 0.49058300 1.0
F F10 1 0.95561000 0.73796700 0.99359200 1.0
F F11 1 0.39975100 0.84013200 0.68113200 1.0
|
[
[
3.7444223421812315,
0.11427984932513768,
2.895449262602709
],
[
0.998095302143475,
5.004409092945655,
1.3303606526425007
],
[
3.778392334208416,
2.337618222223052,
0.35176818780961927
],
[
0.9641253101162904,
2.78107072004774,
3.8740417274355905
],
[
2.950328183247472,
0.818314563822947,
1.137160286953161
],
[
0.15930151722316496,
1.3412654196100424,
-0.029072813047977975
],
[
0.37363866377678745,
1.4609966726586985,
2.513539722042031
],
[
2.7227742198564093,
1.828738642338259,
3.761138890766071
],
[
2.0197434244682975,
3.2899502999325327,
0.4646710244791389
],
[
4.368878980547918,
3.657692269612093,
1.712270193203179
],
[
4.583216127101541,
3.7774235226607495,
4.254882728293188
],
[
1.7921894610772344,
4.300374378447844,
3.0886496282920484
]
] |
[
[
4.9778518430281276,
0,
-0.8040562264204406
],
[
-0.2353341987034214,
5.118688942270792,
-0.10019418833434955
],
[
0,
0,
5.13006033
]
] |
[
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.758698
| 3.5574
| 0.072526
| 2
| 2
|
[
"F",
"Fe",
"Li"
] |
mp-10669
|
mp-10669
|
Ba3(AlGe)2
|
# generated using pymatgen
data_Ba3(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66508173
_cell_length_b 10.66508173
_cell_length_c 10.66508173
_cell_angle_alpha 156.36555578
_cell_angle_beta 152.00979760
_cell_angle_gamma 36.95101421
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(AlGe)2
_chemical_formula_sum 'Ba3 Al2 Ge2'
_cell_volume 227.93276514
_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 0.81652900 0.81652900 0.00000000 1
Ba Ba1 1 0.00000000 0.50000000 0.50000000 1
Ba Ba2 1 0.18347100 0.18347100 0.00000000 1
Al Al3 1 0.43556700 0.93556700 0.50000000 1
Al Al4 1 0.56443300 0.06443300 0.50000000 1
Ge Ge5 1 0.36500600 0.36500600 0.00000000 1
Ge Ge6 1 0.63499400 0.63499400 0.00000000 1
|
# generated using pymatgen
data_Ba3(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36821000
_cell_length_b 5.15846400
_cell_length_c 20.23078999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(AlGe)2
_chemical_formula_sum 'Ba6 Al4 Ge4'
_cell_volume 455.86552990
_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 0.18347100 1.0
Ba Ba1 1 0.50000000 0.00000000 0.00000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.31652900 1.0
Ba Ba3 1 0.50000000 0.50000000 0.68347100 1.0
Ba Ba4 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba5 1 0.00000000 0.00000000 0.81652900 1.0
Al Al6 1 0.00000000 0.50000000 0.06443300 1.0
Al Al7 1 0.50000000 0.00000000 0.43556700 1.0
Al Al8 1 0.50000000 0.00000000 0.56443300 1.0
Al Al9 1 0.00000000 0.50000000 0.93556700 1.0
Ge Ge10 1 0.50000000 0.50000000 0.13499400 1.0
Ge Ge11 1 0.00000000 0.00000000 0.36500600 1.0
Ge Ge12 1 0.00000000 0.00000000 0.63499400 1.0
Ge Ge13 1 0.50000000 0.50000000 0.86500600 1.0
|
[
[
0.7365660295467606,
0.9170857011755779,
3.5204560615728764
],
[
2.137814808497833,
6.735082744237082e-18,
-0.44728345914487755
],
[
3.2780522455308314,
4.081446498330489,
5.00254131396901
],
[
0.1281682283590372,
2.8213365249638076,
0.6125867829232006
],
[
3.8864500467185548,
2.1771956745422587,
7.9104105926186845
],
[
2.5492585169646205,
3.1740379554931555,
1.5192333735444634
],
[
1.465359758112971,
1.824494244012911,
7.003764001997423
]
] |
[
[
4.2756296169956665,
0,
-0.8945669182897553
],
[
-0.26101134191807446,
4.998532199506067,
-1.2475174361683605
],
[
0,
0,
10.66508173
]
] |
[
56,
56,
56,
13,
13,
32,
32
] |
[
1,
1,
1
] | -0.468219
| 0
| 0
| 71
| 71
|
[
"Ba",
"Al",
"Ge"
] |
mp-1224929
|
mp-1224929
|
GaFeNiO4
|
# generated using pymatgen
data_GaFeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95896091
_cell_length_b 5.95896091
_cell_length_c 5.95896091
_cell_angle_alpha 119.94966485
_cell_angle_beta 119.72489859
_cell_angle_gamma 90.28217782
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFeNiO4
_chemical_formula_sum 'Ga2 Fe2 Ni2 O8'
_cell_volume 149.98770504
_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 0.50000000 0.50000000 0.00000000 1
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1
Fe Fe2 1 0.12174000 0.87174000 0.25000000 1
Fe Fe3 1 0.87826000 0.12826000 0.75000000 1
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.00000000 0.00000000 1
O O6 1 0.25294400 0.73344800 0.98050400 1
O O7 1 0.25294400 0.27244000 0.51949600 1
O O8 1 0.24584500 0.73751000 0.50833600 1
O O9 1 0.72917400 0.73751000 0.99166400 1
O O10 1 0.74705600 0.26655200 0.01949600 1
O O11 1 0.74705600 0.72756000 0.48050400 1
O O12 1 0.75415500 0.26249000 0.49166400 1
O O13 1 0.27082600 0.26249000 0.00833600 1
|
# generated using pymatgen
data_GaFeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96349400
_cell_length_b 5.98372201
_cell_length_c 8.40646601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFeNiO4
_chemical_formula_sum 'Ga4 Fe4 Ni4 O16'
_cell_volume 299.97541086
_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
Ga Ga0 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga1 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga3 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.50000000 0.75000000 0.37174000 1.0
Fe Fe5 1 0.00000000 0.75000000 0.12826000 1.0
Fe Fe6 1 0.00000000 0.25000000 0.87174000 1.0
Fe Fe7 1 0.50000000 0.25000000 0.62826000 1.0
Ni Ni8 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.25000000 0.75000000 0.75000000 1.0
O O12 1 0.73050400 0.25000000 0.00294400 1.0
O O13 1 0.26949600 0.25000000 0.00294400 1.0
O O14 1 0.50000000 0.00833550 0.23750950 1.0
O O15 1 0.50000000 0.49166450 0.23750950 1.0
O O16 1 0.76949600 0.25000000 0.49705600 1.0
O O17 1 0.23050400 0.25000000 0.49705600 1.0
O O18 1 0.00000000 0.49166450 0.26249050 1.0
O O19 1 0.00000000 0.00833550 0.26249050 1.0
O O20 1 0.23050400 0.75000000 0.50294400 1.0
O O21 1 0.76949600 0.75000000 0.50294400 1.0
O O22 1 0.00000000 0.50833550 0.73750950 1.0
O O23 1 0.00000000 0.99166450 0.73750950 1.0
O O24 1 0.26949600 0.75000000 0.99705600 1.0
O O25 1 0.73050400 0.75000000 0.99705600 1.0
O O26 1 0.50000000 0.99166450 0.76249050 1.0
O O27 1 0.50000000 0.50833550 0.76249050 1.0
|
[
[
3.4497582052564004,
2.437439840408289,
-0.01013886048459156
],
[
-0.8453241677011456,
4.874879680816579,
1.4626602781241413
],
[
1.7417560473808837,
3.0309076927508998,
2.945208929748603
],
[
-0.005466689010713831,
1.8439719880656789,
0.009458985344430772
],
[
-0.8453241677011453,
4.874879680816578,
4.442140733124141
],
[
1.7362893583701697,
4.874879680816579,
-0.02481253990696697
],
[
-2.479629900291239,
3.6705114063927575,
1.5433628524417295
],
[
-0.09934092343706927,
3.6705114063927584,
2.9190177658492393
],
[
1.7532078463320446,
1.1171956759714585,
2.925387978948409
],
[
-2.5129271104427535,
3.6359095104183212,
4.3481055037069645
],
[
4.215919258661408,
1.2043682744238209,
1.4113050626513042
],
[
1.8356302818072392,
1.2043682744238202,
0.03565014924379434
],
[
-0.016918487961875218,
3.7576840048451206,
0.02927993614462334
],
[
4.249216468812923,
1.2389701703982567,
-1.3934375886139305
]
] |
[
[
5.163227052142631,
0,
-2.9749456360622166
],
[
-3.426937693772461,
4.874879680816579,
-0.029347358844750357
],
[
0,
0,
5.95896091
]
] |
[
31,
31,
26,
26,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.775723
| 0
| 0.024978
| 74
| 74
|
[
"Fe",
"Ga",
"Ni",
"O"
] |
mp-1105684
|
mp-1105684
|
Tb2Te3
|
# generated using pymatgen
data_Tb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.64892176
_cell_length_b 13.97832040
_cell_length_c 7.57594702
_cell_angle_alpha 79.60992695
_cell_angle_beta 69.81363423
_cell_angle_gamma 30.57643882
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Te3
_chemical_formula_sum 'Tb8 Te12'
_cell_volume 718.17464923
_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
Tb Tb0 1 0.33263200 0.33263200 0.16736800 1
Tb Tb1 1 0.16736800 0.16736800 0.33263200 1
Tb Tb2 1 0.91736800 0.91736800 0.08263200 1
Tb Tb3 1 0.08263200 0.08263200 0.91736800 1
Tb Tb4 1 0.99985300 0.99985300 0.50014700 1
Tb Tb5 1 0.50014700 0.50014700 0.99985300 1
Tb Tb6 1 0.25014700 0.25014700 0.74985300 1
Tb Tb7 1 0.74985300 0.74985300 0.25014700 1
Te Te8 1 0.99916100 0.50083900 0.50083900 1
Te Te9 1 0.50083900 0.99916100 0.99916100 1
Te Te10 1 0.25083900 0.74916100 0.74916100 1
Te Te11 1 0.74916100 0.25083900 0.25083900 1
Te Te12 1 0.66579700 0.16878400 0.83417500 1
Te Te13 1 0.83417500 0.33124400 0.66579700 1
Te Te14 1 0.33124400 0.83417500 0.16878400 1
Te Te15 1 0.16878400 0.66579700 0.33124400 1
Te Te16 1 0.58420300 0.08121600 0.41582500 1
Te Te17 1 0.41582500 0.91875600 0.58420300 1
Te Te18 1 0.91875600 0.41582500 0.08121600 1
Te Te19 1 0.08121600 0.58420300 0.91875600 1
|
# generated using pymatgen
data_Tb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74042400
_cell_length_b 12.37678800
_cell_length_c 26.55520200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Te3
_chemical_formula_sum 'Tb32 Te48'
_cell_volume 2872.69859801
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.33263200 1.0
Tb Tb1 1 0.25000000 0.25000000 0.16736800 1.0
Tb Tb2 1 0.50000000 0.00000000 0.41736800 1.0
Tb Tb3 1 0.00000000 0.00000000 0.08263200 1.0
Tb Tb4 1 0.25000000 0.75000000 0.49985300 1.0
Tb Tb5 1 0.25000000 0.75000000 0.00014700 1.0
Tb Tb6 1 0.00000000 0.00000000 0.25014700 1.0
Tb Tb7 1 0.50000000 0.00000000 0.24985300 1.0
Tb Tb8 1 0.25000000 0.75000000 0.83263200 1.0
Tb Tb9 1 0.25000000 0.75000000 0.66736800 1.0
Tb Tb10 1 0.50000000 0.50000000 0.91736800 1.0
Tb Tb11 1 0.00000000 0.50000000 0.58263200 1.0
Tb Tb12 1 0.25000000 0.25000000 0.99985300 1.0
Tb Tb13 1 0.25000000 0.25000000 0.50014700 1.0
Tb Tb14 1 0.00000000 0.50000000 0.75014700 1.0
Tb Tb15 1 0.50000000 0.50000000 0.74985300 1.0
Tb Tb16 1 0.75000000 0.25000000 0.83263200 1.0
Tb Tb17 1 0.75000000 0.25000000 0.66736800 1.0
Tb Tb18 1 0.00000000 0.00000000 0.91736800 1.0
Tb Tb19 1 0.50000000 0.00000000 0.58263200 1.0
Tb Tb20 1 0.75000000 0.75000000 0.99985300 1.0
Tb Tb21 1 0.75000000 0.75000000 0.50014700 1.0
Tb Tb22 1 0.50000000 0.00000000 0.75014700 1.0
Tb Tb23 1 0.00000000 0.00000000 0.74985300 1.0
Tb Tb24 1 0.75000000 0.75000000 0.33263200 1.0
Tb Tb25 1 0.75000000 0.75000000 0.16736800 1.0
Tb Tb26 1 0.00000000 0.50000000 0.41736800 1.0
Tb Tb27 1 0.50000000 0.50000000 0.08263200 1.0
Tb Tb28 1 0.75000000 0.25000000 0.49985300 1.0
Tb Tb29 1 0.75000000 0.25000000 0.00014700 1.0
Tb Tb30 1 0.50000000 0.50000000 0.25014700 1.0
Tb Tb31 1 0.00000000 0.50000000 0.24985300 1.0
Te Te32 1 0.49916100 0.75000000 0.25000000 1.0
Te Te33 1 0.00083900 0.75000000 0.25000000 1.0
Te Te34 1 0.25083900 0.00000000 0.00000000 1.0
Te Te35 1 0.74916100 0.00000000 0.00000000 1.0
Te Te36 1 0.99852050 0.75001400 0.41729050 1.0
Te Te37 1 0.50147950 0.75001400 0.08270950 1.0
Te Te38 1 0.49852050 0.24998600 0.08270950 1.0
Te Te39 1 0.00147950 0.24998600 0.41729050 1.0
Te Te40 1 0.25147950 0.99998600 0.33270950 1.0
Te Te41 1 0.24852050 0.99998600 0.16729050 1.0
Te Te42 1 0.75147950 0.00001400 0.16729050 1.0
Te Te43 1 0.74852050 0.00001400 0.33270950 1.0
Te Te44 1 0.49916100 0.25000000 0.75000000 1.0
Te Te45 1 0.00083900 0.25000000 0.75000000 1.0
Te Te46 1 0.25083900 0.50000000 0.50000000 1.0
Te Te47 1 0.74916100 0.50000000 0.50000000 1.0
Te Te48 1 0.99852050 0.25001400 0.91729050 1.0
Te Te49 1 0.50147950 0.25001400 0.58270950 1.0
Te Te50 1 0.49852050 0.74998600 0.58270950 1.0
Te Te51 1 0.00147950 0.74998600 0.91729050 1.0
Te Te52 1 0.25147950 0.49998600 0.83270950 1.0
Te Te53 1 0.24852050 0.49998600 0.66729050 1.0
Te Te54 1 0.75147950 0.50001400 0.66729050 1.0
Te Te55 1 0.74852050 0.50001400 0.83270950 1.0
Te Te56 1 0.99916100 0.75000000 0.75000000 1.0
Te Te57 1 0.50083900 0.75000000 0.75000000 1.0
Te Te58 1 0.75083900 0.00000000 0.50000000 1.0
Te Te59 1 0.24916100 0.00000000 0.50000000 1.0
Te Te60 1 0.49852050 0.75001400 0.91729050 1.0
Te Te61 1 0.00147950 0.75001400 0.58270950 1.0
Te Te62 1 0.99852050 0.24998600 0.58270950 1.0
Te Te63 1 0.50147950 0.24998600 0.91729050 1.0
Te Te64 1 0.75147950 0.99998600 0.83270950 1.0
Te Te65 1 0.74852050 0.99998600 0.66729050 1.0
Te Te66 1 0.25147950 0.00001400 0.66729050 1.0
Te Te67 1 0.24852050 0.00001400 0.83270950 1.0
Te Te68 1 0.99916100 0.25000000 0.25000000 1.0
Te Te69 1 0.50083900 0.25000000 0.25000000 1.0
Te Te70 1 0.75083900 0.50000000 0.00000000 1.0
Te Te71 1 0.24916100 0.50000000 0.00000000 1.0
Te Te72 1 0.49852050 0.25001400 0.41729050 1.0
Te Te73 1 0.00147950 0.25001400 0.08270950 1.0
Te Te74 1 0.99852050 0.74998600 0.08270950 1.0
Te Te75 1 0.50147950 0.74998600 0.41729050 1.0
Te Te76 1 0.75147950 0.49998600 0.33270950 1.0
Te Te77 1 0.74852050 0.49998600 0.16729050 1.0
Te Te78 1 0.25147950 0.50001400 0.16729050 1.0
Te Te79 1 0.24852050 0.50001400 0.33270950 1.0
|
[
[
0.1250251903488617,
5.740788177770447,
7.707158655742444
],
[
-0.6393135223962501,
4.601334472638943,
3.5385368849366996
],
[
4.2427865489977075,
6.325021581040506,
9.161384657607972
],
[
0.38216935637255534,
0.5697268525657527,
2.084310885402872
],
[
6.037659179218433,
3.4463606887833875,
11.925143828080358
],
[
3.7265409635694815,
0.0010135280197378807,
-0.6794482827378163
],
[
1.1569188448606549,
1.7247006364213044,
6.309711916096333
],
[
3.468037060509608,
5.170047797184953,
4.935983626914511
],
[
6.034458709731918,
3.4415895228673326,
4.941984230678999
],
[
3.729741433055997,
0.005784693935792826,
6.303711314663544
],
[
1.1601193143471709,
1.729471802337361,
13.292871513497696
],
[
3.4648365910230905,
5.165276631268899,
11.931144429513147
],
[
4.492585759838092,
1.1433216590027582,
10.529785144508669
],
[
5.2713265852725275,
2.30424561075651,
0.7159104008337477
],
[
0.11868490100817947,
5.7310252139884605,
0.7239962354540067
],
[
-0.632685435378273,
4.6109043834647885,
10.521699305225265
],
[
2.7019922642409964,
4.027739666201936,
7.705070599668028
],
[
1.9232514388065625,
2.8668157144481805,
3.5406249433429466
],
[
4.249126838338389,
6.334784544822493,
2.1662266778964097
],
[
0.37554126935457915,
0.5601569417399054,
9.079468865114304
]
] |
[
[
7.4517221901027835,
0,
-1.3663124261628734
],
[
-2.82676628473252,
6.89474843360626,
-1.3663124308262777
],
[
0,
0,
13.9783204
]
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.670493
| 0.7922
| 0
| 70
| 70
|
[
"Tb",
"Te"
] |
mp-22367
|
mp-22367
|
PdPbO2
|
# generated using pymatgen
data_PdPbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03048248
_cell_length_b 6.03048248
_cell_length_c 6.03048248
_cell_angle_alpha 133.28962474
_cell_angle_beta 125.43209704
_cell_angle_gamma 74.60783549
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdPbO2
_chemical_formula_sum 'Pd2 Pb2 O4'
_cell_volume 126.80341391
_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
Pd Pd0 1 0.00000000 0.50000000 0.50000000 1
Pd Pd1 1 0.50000000 0.00000000 0.50000000 1
Pb Pb2 1 0.75000000 0.77183600 0.02183600 1
Pb Pb3 1 0.25000000 0.22816400 0.97816400 1
O O4 1 0.65020900 0.65020900 0.50000000 1
O O5 1 0.84979100 0.34979100 0.00000000 1
O O6 1 0.15020900 0.65020900 0.00000000 1
O O7 1 0.34979100 0.34979100 0.50000000 1
|
# generated using pymatgen
data_PdPbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78132800
_cell_length_b 5.52875400
_cell_length_c 9.59367800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdPbO2
_chemical_formula_sum 'Pd4 Pb4 O8'
_cell_volume 253.60682773
_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
Pd Pd0 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd2 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb4 1 0.02183600 0.00000000 0.75000000 1.0
Pb Pb5 1 0.47816400 0.50000000 0.75000000 1.0
Pb Pb6 1 0.52183600 0.50000000 0.25000000 1.0
Pb Pb7 1 0.97816400 0.00000000 0.25000000 1.0
O O8 1 0.75000000 0.75000000 0.90020900 1.0
O O9 1 0.75000000 0.25000000 0.59979100 1.0
O O10 1 0.75000000 0.25000000 0.90020900 1.0
O O11 1 0.75000000 0.75000000 0.59979100 1.0
O O12 1 0.25000000 0.25000000 0.40020900 1.0
O O13 1 0.25000000 0.75000000 0.09979100 1.0
O O14 1 0.25000000 0.75000000 0.40020900 1.0
O O15 1 0.25000000 0.25000000 0.09979100 1.0
|
[
[
1.1004114154391864,
4.790236272135827,
-3.482115207528635
],
[
3.8423829948079318,
2.3951181360679135,
2.867828582907187
],
[
0.9196497126956679,
1.1975590680339567,
1.8663904203482633
],
[
2.375546560802411,
3.59267720410187,
-0.2657540100958964
],
[
3.347414857762059,
1.6755815358666628,
-1.2936753944787307
],
[
0.49496813704587317,
0.7195366002012501,
4.161503977385918
],
[
2.8002281364522057,
4.070699671934577,
-2.5608675671335495
],
[
-0.05221858426397985,
3.114654736269164,
2.8943118047310983
]
] |
[
[
4.3895697161177845,
0,
-1.8954617244379932
],
[
-1.0943734426197058,
4.790236272135827,
-2.5343843453096384
],
[
0,
0,
6.030482479999999
]
] |
[
46,
46,
82,
82,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.149603
| 0
| 0
| 74
| 74
|
[
"Pd",
"Pb",
"O"
] |
mp-556517
|
mp-556517
|
K2PbO2
|
# generated using pymatgen
data_K2PbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45422600
_cell_length_b 7.65825436
_cell_length_c 10.16413069
_cell_angle_alpha 85.13777645
_cell_angle_beta 110.07669314
_cell_angle_gamma 118.73063635
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PbO2
_chemical_formula_sum 'K8 Pb4 O8'
_cell_volume 475.60850409
_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 0.23359800 0.72236700 0.50527300 1
K K1 1 0.08032400 0.07273000 0.82871200 1
K K2 1 0.93457500 0.45280400 0.16608500 1
K K3 1 0.91967600 0.92727000 0.17128800 1
K K4 1 0.60157200 0.56617500 0.85964200 1
K K5 1 0.06542500 0.54719600 0.83391500 1
K K6 1 0.39842800 0.43382500 0.14035800 1
K K7 1 0.76640200 0.27763300 0.49472700 1
Pb Pb8 1 0.59863500 0.05864200 0.86799400 1
Pb Pb9 1 0.29854200 0.28539300 0.52506900 1
Pb Pb10 1 0.70145800 0.71460700 0.47493100 1
Pb Pb11 1 0.40136500 0.94135800 0.13200600 1
O O12 1 0.49854100 0.20226100 0.99373500 1
O O13 1 0.81255300 0.60088200 0.35059400 1
O O14 1 0.94174100 0.21713900 0.98250300 1
O O15 1 0.50145900 0.79773900 0.00626500 1
O O16 1 0.05825900 0.78286100 0.01749700 1
O O17 1 0.18744700 0.39911800 0.64940600 1
O O18 1 0.66425500 0.48232000 0.63138400 1
O O19 1 0.33574500 0.51768000 0.36861600 1
|
# generated using pymatgen
data_K2PbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45422600
_cell_length_b 7.65825436
_cell_length_c 10.16413069
_cell_angle_alpha 85.13777645
_cell_angle_beta 110.07669314
_cell_angle_gamma 118.73063635
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PbO2
_chemical_formula_sum 'K8 Pb4 O8'
_cell_volume 475.60850408
_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 0.23359800 0.72236700 0.50527300 1.0
K K1 1 0.08032400 0.07273000 0.82871200 1.0
K K2 1 0.93457500 0.45280400 0.16608500 1.0
K K3 1 0.91967600 0.92727000 0.17128800 1.0
K K4 1 0.60157200 0.56617500 0.85964200 1.0
K K5 1 0.06542500 0.54719600 0.83391500 1.0
K K6 1 0.39842800 0.43382500 0.14035800 1.0
K K7 1 0.76640200 0.27763300 0.49472700 1.0
Pb Pb8 1 0.59863500 0.05864200 0.86799400 1.0
Pb Pb9 1 0.29854200 0.28539300 0.52506900 1.0
Pb Pb10 1 0.70145800 0.71460700 0.47493100 1.0
Pb Pb11 1 0.40136500 0.94135800 0.13200600 1.0
O O12 1 0.49854100 0.20226100 0.99373500 1.0
O O13 1 0.81255300 0.60088200 0.35059400 1.0
O O14 1 0.94174100 0.21713900 0.98250300 1.0
O O15 1 0.50145900 0.79773900 0.00626500 1.0
O O16 1 0.05825900 0.78286100 0.01749700 1.0
O O17 1 0.18744700 0.39911800 0.64940600 1.0
O O18 1 0.66425500 0.48232000 0.63138400 1.0
O O19 1 0.33574500 0.51768000 0.36861600 1.0
|
[
[
2.657778581828047,
1.8555561889804215,
5.806431972543135
],
[
3.9767545861774765,
6.197395797170639,
2.5484357713189127
],
[
8.558084841319348,
3.657176648256263,
11.222668630468887
],
[
6.706698626859901,
0.4860899159125393,
10.823677746658678
],
[
5.809189832180998,
2.89946318947831,
3.2475628472794202
],
[
2.125368371718029,
3.0263090648269153,
2.149444887508702
],
[
4.874263380856379,
3.7840225236048686,
10.12455067069817
],
[
8.02567463120933,
4.827929524102756,
7.5656815454344555
],
[
7.65746054069723,
6.291552743896555,
3.4846031858820252
],
[
4.721490263768611,
4.776065674969231,
6.055051799349387
],
[
5.9619629492687665,
1.9074200381139477,
7.317061718628203
],
[
3.0259926723401476,
0.3919329691866228,
9.887510332095562
],
[
6.427843614003384,
5.3316772092692615,
1.857202727505865
],
[
7.15852534615088,
2.667499450834331,
8.938937257192011
],
[
9.476019415297067,
5.2322403088300105,
3.095799587204113
],
[
4.255609599033992,
1.351808503813917,
11.514910790471726
],
[
1.2074337977403085,
1.4512454042531682,
10.276313930773478
],
[
3.5249278668864963,
4.0159862622488465,
4.4331762607855785
],
[
6.556820076576099,
3.459906883948899,
5.782436010411564
],
[
4.126633136461277,
3.2235788291342784,
7.589677507566026
]
] |
[
[
7.001262270175066,
0,
2.5588692587350157
],
[
3.68219094286231,
6.683485713083178,
0.6491135692425738
],
[
0,
0,
10.16413069
]
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.544587
| 1.9849
| 0
| 2
| 2
|
[
"K",
"O",
"Pb"
] |
mp-979946
|
mp-979946
|
DyYCu2
|
# generated using pymatgen
data_DyYCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91377270
_cell_length_b 4.91377270
_cell_length_c 4.91377270
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYCu2
_chemical_formula_sum 'Dy1 Y1 Cu2'
_cell_volume 83.89386301
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_DyYCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94912399
_cell_length_b 6.94912399
_cell_length_c 6.94912399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYCu2
_chemical_formula_sum 'Dy4 Y4 Cu8'
_cell_volume 335.57545127
_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 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 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
|
[
[
2.836967991081634,
2.006039304503,
4.913772699999999
],
[
0,
0,
0
],
[
1.418483995540817,
1.0030196522515002,
2.4568863500000004
],
[
4.255451986622451,
3.009058956754501,
7.37065905
]
] |
[
[
4.255451986622451,
0,
2.4568863500000004
],
[
1.4184839955408173,
4.012078609006001,
2.4568863500000004
],
[
0,
0,
4.9137727
]
] |
[
66,
39,
29,
29
] |
[
1,
1,
1
] | -0.242813
| 0
| 0.010585
| 225
| 225
|
[
"Cu",
"Dy",
"Y"
] |
mp-1185230
|
mp-1185230
|
LaGdTl2
|
# generated using pymatgen
data_LaGdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55553858
_cell_length_b 5.55553858
_cell_length_c 5.55553858
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGdTl2
_chemical_formula_sum 'La1 Gd1 Tl2'
_cell_volume 121.24490700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LaGdTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85671801
_cell_length_b 7.85671801
_cell_length_c 7.85671801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGdTl2
_chemical_formula_sum 'La4 Gd4 Tl8'
_cell_volume 484.97962915
_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 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd4 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd5 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd6 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd7 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.2074916946563508,
2.268039127891038,
5.55553858
],
[
4.811237541984527,
3.4020586918365563,
8.333307870000002
],
[
1.6037458473281758,
1.134019563945519,
2.777769290000001
]
] |
[
[
4.811237541984527,
0,
2.7777692900000006
],
[
1.6037458473281758,
4.5360782557820745,
2.7777692900000006
],
[
0,
0,
5.55553858
]
] |
[
57,
64,
81,
81
] |
[
1,
1,
1
] | -0.40267
| 0
| 0
| 225
| 225
|
[
"Gd",
"La",
"Tl"
] |
mp-1220175
|
mp-1220175
|
NdDyC4
|
# generated using pymatgen
data_NdDyC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74370400
_cell_length_b 4.14177033
_cell_length_c 6.74199870
_cell_angle_alpha 98.77582860
_cell_angle_beta 106.11943369
_cell_angle_gamma 63.13146427
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdDyC4
_chemical_formula_sum 'Nd1 Dy1 C4'
_cell_volume 89.54210044
_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
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
C C2 1 0.80503700 0.60216600 0.21224000 1
C C3 1 0.29901900 0.08866800 0.68670600 1
C C4 1 0.19496300 0.39783400 0.78776000 1
C C5 1 0.70098100 0.91133200 0.31329400 1
|
# generated using pymatgen
data_NdDyC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38929809
_cell_length_b 3.74370400
_cell_length_c 7.35446782
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.32861520
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdDyC4
_chemical_formula_sum 'Nd2 Dy2 C8'
_cell_volume 179.08420106
_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 0.00000000 1.0
Dy Dy2 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy3 1 0.00000000 0.50000000 0.50000000 1.0
C C4 1 0.30503700 0.50000000 0.21224000 1.0
C C5 1 0.79901900 0.50000000 0.68670600 1.0
C C6 1 0.69496300 0.50000000 0.78776000 1.0
C C7 1 0.20098100 0.50000000 0.31329400 1.0
C C8 1 0.80503700 0.00000000 0.21224000 1.0
C C9 1 0.29901900 0.00000000 0.68670600 1.0
C C10 1 0.19496300 0.00000000 0.78776000 1.0
C C11 1 0.70098100 0.00000000 0.31329400 1.0
|
[
[
0,
0,
0
],
[
2.681176769218885,
1.8464012574774071,
4.206654015046912
],
[
1.4036968629871858,
1.4691223957345332,
1.8849605692602343
],
[
4.130352707507948,
3.3653691015588008,
5.934248981583647
],
[
3.958656675450584,
2.2236801192202806,
6.52834746083359
],
[
1.2320008309298227,
0.32743341339601334,
2.479059048510178
]
] |
[
[
3.5965204224540033,
0,
1.0394039111371873
],
[
1.7658331159837661,
3.6928025149548143,
0.6319054189566375
],
[
0,
0,
6.7419987
]
] |
[
60,
66,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.154721
| 0
| 0.038537
| 12
| 12
|
[
"C",
"Dy",
"Nd"
] |
mp-1102143
|
mp-1102143
|
ErRe2
|
# generated using pymatgen
data_ErRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42361580
_cell_length_b 5.42361580
_cell_length_c 8.80031200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999750
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErRe2
_chemical_formula_sum 'Er4 Re8'
_cell_volume 224.18499739
_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 0.33333300 0.66666700 0.43708300 1
Er Er1 1 0.66666700 0.33333300 0.56291700 1
Er Er2 1 0.66666700 0.33333300 0.93708300 1
Er Er3 1 0.33333300 0.66666700 0.06291700 1
Re Re4 1 0.00000000 0.00000000 0.50000000 1
Re Re5 1 0.00000000 0.00000000 0.00000000 1
Re Re6 1 0.82816500 0.17183500 0.25000000 1
Re Re7 1 0.82816500 0.65632900 0.25000000 1
Re Re8 1 0.34367100 0.17183500 0.25000000 1
Re Re9 1 0.17183500 0.82816500 0.75000000 1
Re Re10 1 0.17183500 0.34367100 0.75000000 1
Re Re11 1 0.65632900 0.82816500 0.75000000 1
|
# generated using pymatgen
data_ErRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42361580
_cell_length_b 5.42361580
_cell_length_c 8.80031200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErRe2
_chemical_formula_sum 'Er4 Re8'
_cell_volume 224.18499213
_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 0.33333333 0.66666667 0.43708300 1.0
Er Er1 1 0.66666667 0.33333333 0.56291700 1.0
Er Er2 1 0.66666667 0.33333333 0.93708300 1.0
Er Er3 1 0.33333333 0.66666667 0.06291700 1.0
Re Re4 1 0.00000000 0.00000000 0.50000000 1.0
Re Re5 1 0.00000000 0.00000000 0.00000000 1.0
Re Re6 1 0.82816500 0.17183500 0.25000000 1.0
Re Re7 1 0.82816500 0.65633000 0.25000000 1.0
Re Re8 1 0.34367000 0.17183500 0.25000000 1.0
Re Re9 1 0.17183500 0.82816500 0.75000000 1.0
Re Re10 1 0.17183500 0.34367000 0.75000000 1.0
Re Re11 1 0.65633000 0.82816500 0.75000000 1.0
|
[
[
2.7118080024724045,
1.5656630013347304,
4.953845230104001
],
[
-2.007141121805078e-16,
3.131326002669461,
3.8464667698960007
],
[
-2.007141121805078e-16,
3.131326002669461,
0.5536892301040007
],
[
2.7118080024724045,
1.5656630013347304,
8.246622769896002
],
[
0,
0,
4.400156
],
[
0,
0,
0
],
[
-3.997862794842135e-16,
1.6142142110061195,
6.600234
],
[
-1.3138547063498656,
3.889877201512127,
6.600234
],
[
1.3138547063498642,
3.889877201512127,
6.600234000000001
],
[
2.711808002472403,
3.082774792998071,
2.2000780000000013
],
[
4.02566270882227,
0.8071118024920643,
2.2000780000000004
],
[
1.3979532961225387,
0.8071118024920644,
2.2000780000000004
]
] |
[
[
5.423616004944808,
0,
1.5363853720960474e-15
],
[
-2.7118080024724045,
4.696989004004191,
3.3210068646375063e-16
],
[
0,
0,
8.800312
]
] |
[
68,
68,
68,
68,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
1,
1,
1
] | -0.271895
| 0
| 0
| 194
| 194
|
[
"Er",
"Re"
] |
mp-546125
|
mp-546125
|
ScAsO4
|
# generated using pymatgen
data_ScAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73234410
_cell_length_b 5.73234410
_cell_length_c 5.73234410
_cell_angle_alpha 106.96144705
_cell_angle_beta 106.96144705
_cell_angle_gamma 114.61656651
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAsO4
_chemical_formula_sum 'Sc2 As2 O8'
_cell_volume 144.11722947
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.00000000 1
Sc Sc1 1 0.75000000 0.25000000 0.50000000 1
As As2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.43626300 0.12247400 0.68621200 1
O O5 1 0.43626300 0.75005100 0.31378800 1
O O6 1 0.00005100 0.18626300 0.81378800 1
O O7 1 0.81373700 0.62752600 0.81378800 1
O O8 1 0.37247400 0.18626300 0.18621200 1
O O9 1 0.24994900 0.56373700 0.68621200 1
O O10 1 0.81373700 0.99994900 0.18621200 1
O O11 1 0.87752600 0.56373700 0.31378800 1
|
# generated using pymatgen
data_ScAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82255800
_cell_length_b 6.82255800
_cell_length_c 6.19229200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAsO4
_chemical_formula_sum 'Sc4 As4 O16'
_cell_volume 288.23445893
_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 0.50000000 0.00000000 0.75000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc2 1 0.00000000 0.50000000 0.25000000 1.0
Sc Sc3 1 0.00000000 0.00000000 0.50000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
As As5 1 0.50000000 0.00000000 0.25000000 1.0
As As6 1 0.50000000 0.50000000 0.50000000 1.0
As As7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.68621150 0.50000000 0.31373750 1.0
O O9 1 0.81378850 0.00000000 0.81373750 1.0
O O10 1 0.00000000 0.31378850 0.56373750 1.0
O O11 1 0.81378850 0.50000000 0.93626250 1.0
O O12 1 0.50000000 0.18621150 0.06373750 1.0
O O13 1 0.00000000 0.18621150 0.18626250 1.0
O O14 1 0.68621150 0.00000000 0.43626250 1.0
O O15 1 0.50000000 0.31378850 0.68626250 1.0
O O16 1 0.18621150 0.00000000 0.81373750 1.0
O O17 1 0.31378850 0.50000000 0.31373750 1.0
O O18 1 0.50000000 0.81378850 0.06373750 1.0
O O19 1 0.31378850 0.00000000 0.43626250 1.0
O O20 1 0.00000000 0.68621150 0.56373750 1.0
O O21 1 0.50000000 0.68621150 0.68626250 1.0
O O22 1 0.18621150 0.50000000 0.93626250 1.0
O O23 1 0.00000000 0.81378850 0.18626250 1.0
|
[
[
1.2382976059823307,
2.2926399383159217,
-1.6722862210957494
],
[
-0.8840507953910947,
3.438959907473882,
1.1938858291753114
],
[
3.3606460073557556,
1.1463199691579609,
1.1938858286331888
],
[
0,
0,
0
],
[
2.339520346161667,
1.1460861198842527,
2.572881690936472
],
[
0.45277636385297826,
4.023697723741359,
-0.611461792967991
],
[
3.0362965128367665,
3.7312118909707666,
-1.9655708477460156
],
[
1.0211256611940873,
0.00023384927370747715,
4.353348237696717
],
[
0.9943002797554219,
3.731216476250643,
2.254712644734505
],
[
2.800944706483651,
2.0003879548190384,
-0.18511576581229497
],
[
-0.09852955326174151,
1.7079021220484454,
0.13306140104755246
],
[
-0.6400534691641854,
2.0003833695391613,
2.9992310633450567
]
] |
[
[
5.48299440872918,
0,
-1.6722862216378718
],
[
-3.0063991967645176,
4.585279876631843,
-1.6722862205536277
],
[
0,
0,
5.732344099999999
]
] |
[
21,
21,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.686546
| 3.5513
| 0
| 141
| 141
|
[
"Sc",
"As",
"O"
] |
mp-1208124
|
mp-1208124
|
TlCuAs2PbS5
|
# generated using pymatgen
data_TlCuAs2PbS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02616000
_cell_length_b 8.18110175
_cell_length_c 9.12350819
_cell_angle_alpha 65.64074032
_cell_angle_beta 73.65406278
_cell_angle_gamma 64.13632796
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuAs2PbS5
_chemical_formula_sum 'Tl2 Cu2 As4 Pb2 S10'
_cell_volume 487.29949245
_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 0.80535600 0.15321400 0.62564900 1
Tl Tl1 1 0.19464400 0.84678600 0.37435100 1
Cu Cu2 1 0.38150400 0.25001200 0.40623600 1
Cu Cu3 1 0.61849600 0.74998800 0.59376400 1
As As4 1 0.59541000 0.04027600 0.14143800 1
As As5 1 0.40459000 0.95972400 0.85856200 1
As As6 1 0.95307900 0.62280800 0.31308500 1
As As7 1 0.04692100 0.37719200 0.68691500 1
Pb Pb8 1 0.74515300 0.45882200 0.09408600 1
Pb Pb9 1 0.25484700 0.54117800 0.90591400 1
S S10 1 0.86693600 0.81039100 0.05512500 1
S S11 1 0.13306400 0.18960900 0.94487500 1
S S12 1 0.68246600 0.08626900 0.33222700 1
S S13 1 0.31753400 0.91373100 0.66777300 1
S S14 1 0.37003400 0.70504100 0.08033500 1
S S15 1 0.62996600 0.29495900 0.91966500 1
S S16 1 0.67817000 0.58079100 0.42665100 1
S S17 1 0.32183000 0.41920900 0.57334900 1
S S18 1 0.85450300 0.65479900 0.74063500 1
S S19 1 0.14549700 0.34520100 0.25936500 1
|
# generated using pymatgen
data_TlCuAs2PbS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02616000
_cell_length_b 8.18110175
_cell_length_c 9.12350819
_cell_angle_alpha 65.64074032
_cell_angle_beta 73.65406278
_cell_angle_gamma 64.13632796
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuAs2PbS5
_chemical_formula_sum 'Tl2 Cu2 As4 Pb2 S10'
_cell_volume 487.29949297
_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 0.80535600 0.15321400 0.62564900 1.0
Tl Tl1 1 0.19464400 0.84678600 0.37435100 1.0
Cu Cu2 1 0.38150400 0.25001200 0.40623600 1.0
Cu Cu3 1 0.61849600 0.74998800 0.59376400 1.0
As As4 1 0.59541000 0.04027600 0.14143800 1.0
As As5 1 0.40459000 0.95972400 0.85856200 1.0
As As6 1 0.95307900 0.62280800 0.31308500 1.0
As As7 1 0.04692100 0.37719200 0.68691500 1.0
Pb Pb8 1 0.74515300 0.45882200 0.09408600 1.0
Pb Pb9 1 0.25484700 0.54117800 0.90591400 1.0
S S10 1 0.86693600 0.81039100 0.05512500 1.0
S S11 1 0.13306400 0.18960900 0.94487500 1.0
S S12 1 0.68246600 0.08626900 0.33222700 1.0
S S13 1 0.31753400 0.91373100 0.66777300 1.0
S S14 1 0.37003400 0.70504100 0.08033500 1.0
S S15 1 0.62996600 0.29495900 0.91966500 1.0
S S16 1 0.67817000 0.58079100 0.42665100 1.0
S S17 1 0.32183000 0.41920900 0.57334900 1.0
S S18 1 0.85450300 0.65479900 0.74063500 1.0
S S19 1 0.14549700 0.34520100 0.25936500 1.0
|
[
[
6.6208443863922755,
1.0625357784224152,
8.044291225725974
],
[
3.8104137136637366,
5.8724426075110845,
6.712419413862255
],
[
3.6206571947603003,
1.7338278162240062,
5.411686592421888
],
[
6.810600905295713,
5.201150569709493,
9.34502404716634
],
[
4.695628344899306,
0.2793131894718576,
2.7712589117476396
],
[
5.735629755156707,
6.655665196461642,
11.985451727840589
],
[
9.04033311624146,
4.319160018586471,
7.110870274440312
],
[
1.3909249838145532,
2.6158183673470288,
7.645840365147918
],
[
6.991338270074388,
3.18192065299078,
4.089810830162903
],
[
3.439919829981626,
3.7530577329427195,
10.666899809425326
],
[
8.888892699655015,
5.620044069155035,
5.195756716412065
],
[
1.5423654004009981,
1.3149343167784648,
9.560953923176164
],
[
5.49164984155388,
0.598273650376097,
4.8637670174303755
],
[
4.939608258502133,
6.336704735557402,
9.892943622157853
],
[
4.774327069266134,
4.88944409619694,
3.947844636193599
],
[
5.656931030789879,
2.045534289736559,
10.808866003394629
],
[
6.808368783760878,
4.027773031744703,
7.384231882135625
],
[
3.6228893162951348,
2.9072053541887963,
7.372478757452605
],
[
8.368446111071584,
4.541016912130869,
10.896906509804332
],
[
2.0628119889844285,
2.39396147380263,
3.859804129783898
]
] |
[
[
7.7017422706255605,
0,
2.2588515538785305
],
[
2.7295158294304525,
6.9349783859334995,
3.3743508957096973
],
[
0,
0,
9.12350819
]
] |
[
81,
81,
29,
29,
33,
33,
33,
33,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.527319
| 1.3528
| 0.013696
| 2
| 2
|
[
"As",
"Cu",
"Pb",
"S",
"Tl"
] |
mp-1103729
|
mp-1103729
|
Na(GeAs)6
|
# generated using pymatgen
data_Na(GeAs)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46830284
_cell_length_b 11.46830284
_cell_length_c 7.34268175
_cell_angle_alpha 87.20046029
_cell_angle_beta 87.20046029
_cell_angle_gamma 19.52136820
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(GeAs)6
_chemical_formula_sum 'Na1 Ge6 As6'
_cell_volume 322.30822444
_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 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.05373300 0.05373300 0.53162100 1
Ge Ge2 1 0.94626700 0.94626700 0.46837900 1
Ge Ge3 1 0.31932200 0.31932200 0.67023400 1
Ge Ge4 1 0.68067800 0.68067800 0.32976600 1
Ge Ge5 1 0.32010000 0.32010000 0.32421000 1
Ge Ge6 1 0.67990000 0.67990000 0.67579000 1
As As7 1 0.11777400 0.11777400 0.23764600 1
As As8 1 0.88222600 0.88222600 0.76235400 1
As As9 1 0.22067200 0.22067200 0.84588000 1
As As10 1 0.77932800 0.77932800 0.15411900 1
As As11 1 0.57127100 0.57127100 0.74164100 1
As As12 1 0.42872900 0.42872900 0.25835900 1
|
# generated using pymatgen
data_Na(GeAs)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.60458599
_cell_length_b 3.88851800
_cell_length_c 7.34268175
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.84069327
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(GeAs)6
_chemical_formula_sum 'Na2 Ge12 As12'
_cell_volume 644.61644793
_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 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge2 1 0.94626700 0.00000000 0.53162100 1.0
Ge Ge3 1 0.55373300 0.50000000 0.46837900 1.0
Ge Ge4 1 0.68067800 0.00000000 0.67023400 1.0
Ge Ge5 1 0.81932200 0.50000000 0.32976600 1.0
Ge Ge6 1 0.67990000 0.00000000 0.32421000 1.0
Ge Ge7 1 0.82010000 0.50000000 0.67579000 1.0
Ge Ge8 1 0.44626700 0.50000000 0.53162100 1.0
Ge Ge9 1 0.05373300 0.00000000 0.46837900 1.0
Ge Ge10 1 0.18067800 0.50000000 0.67023400 1.0
Ge Ge11 1 0.31932200 0.00000000 0.32976600 1.0
Ge Ge12 1 0.17990000 0.50000000 0.32421000 1.0
Ge Ge13 1 0.32010000 0.00000000 0.67579000 1.0
As As14 1 0.88222600 0.00000000 0.23764600 1.0
As As15 1 0.61777400 0.50000000 0.76235400 1.0
As As16 1 0.77932800 0.00000000 0.84588000 1.0
As As17 1 0.72067200 0.50000000 0.15412000 1.0
As As18 1 0.92872900 0.50000000 0.74164100 1.0
As As19 1 0.57127100 0.00000000 0.25835900 1.0
As As20 1 0.38222600 0.50000000 0.23764600 1.0
As As21 1 0.11777400 0.00000000 0.76235400 1.0
As As22 1 0.27932800 0.50000000 0.84588000 1.0
As As23 1 0.22067200 0.00000000 0.15412000 1.0
As As24 1 0.42872900 0.00000000 0.74164100 1.0
As As25 1 0.07127100 0.50000000 0.25835900 1.0
|
[
[
0,
0,
0
],
[
3.5935153083501383,
3.8987271285857794,
9.421384655790462
],
[
0.17702165101655595,
3.4349318664234088,
1.0290555771759138
],
[
2.5671658744862955,
4.915267602860988,
3.455048882828146
],
[
1.2033710848803985,
2.4183913921482,
6.995391350138228
],
[
2.5855315380975252,
2.3776455827719287,
3.561811465027228
],
[
1.1850054212691703,
4.956013412237259,
6.8886287679391485
],
[
3.3662315892024313,
1.7428147255279534,
8.100147522100203
],
[
0.4043053701642636,
5.590844269481234,
2.350292710866171
],
[
2.9343792580870187,
6.203395470698371,
5.589719858033434
],
[
0.8361577629723281,
1.1302561906518214,
4.860720733562335
],
[
1.597234168899587,
5.438942190717608,
9.28498135749696
],
[
2.1733027904671074,
1.8947168042915787,
1.165458875469415
]
] |
[
[
3.8322296114629277,
0,
-0.6592332114436752
],
[
-0.06169265209623332,
7.333658995009188,
-0.3586293955899527
],
[
0,
0,
11.46830284
]
] |
[
11,
32,
32,
32,
32,
32,
32,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.050333
| 0
| 0.035963
| 12
| 12
|
[
"As",
"Ge",
"Na"
] |
mp-1025267
|
mp-1025267
|
Cs2CaBr4
|
# generated using pymatgen
data_Cs2CaBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97037149
_cell_length_b 9.97037149
_cell_length_c 9.97037149
_cell_angle_alpha 146.51219258
_cell_angle_beta 146.51219258
_cell_angle_gamma 48.08660777
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CaBr4
_chemical_formula_sum 'Cs2 Ca1 Br4'
_cell_volume 300.50206444
_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 0.35721400 0.35721400 0.00000000 1
Cs Cs1 1 0.64278600 0.64278600 0.00000000 1
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.15950000 0.15950000 0.00000000 1
Br Br4 1 0.84050000 0.84050000 0.00000000 1
Br Br5 1 0.50000000 0.00000000 0.50000000 1
Br Br6 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Cs2CaBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74481600
_cell_length_b 5.74481600
_cell_length_c 18.21063999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CaBr4
_chemical_formula_sum 'Cs4 Ca2 Br8'
_cell_volume 601.00412805
_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 0.64278600 1.0
Cs Cs1 1 0.50000000 0.50000000 0.85721400 1.0
Cs Cs2 1 0.50000000 0.50000000 0.14278600 1.0
Cs Cs3 1 0.00000000 0.00000000 0.35721400 1.0
Ca Ca4 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca5 1 0.50000000 0.50000000 0.50000000 1.0
Br Br6 1 0.00000000 0.00000000 0.84050000 1.0
Br Br7 1 0.50000000 0.50000000 0.65950000 1.0
Br Br8 1 0.50000000 0.00000000 0.00000000 1.0
Br Br9 1 0.00000000 0.50000000 0.00000000 1.0
Br Br10 1 0.50000000 0.50000000 0.34050000 1.0
Br Br11 1 0.00000000 0.00000000 0.15950000 1.0
Br Br12 1 0.00000000 0.50000000 0.50000000 1.0
Br Br13 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
1.787258154639921,
1.9570567271440875,
5.94069906848443
],
[
3.2160680157787107,
3.5216107582962577,
0.7195740088741566
],
[
0,
0,
0
],
[
0.7980305241817716,
0.8738474639277353,
2.6525878084936947
],
[
4.20529564623686,
4.6048200215126105,
4.007685268864893
],
[
2.7506237005607503,
7.969556849646519e-17,
-0.8275246031346626
],
[
5.252286785770066,
2.739333742720173,
-2.482573809455369
]
] |
[
[
5.501247401121501,
0,
-1.6550492062693254
],
[
-0.49792123070286953,
5.478667485440346,
-1.655049206372087
],
[
0,
0,
9.97037149
]
] |
[
55,
55,
20,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.241211
| 4.3889
| 0
| 139
| 139
|
[
"Cs",
"Ca",
"Br"
] |
mp-1225607
|
mp-1225607
|
Er2MnGe4
|
# generated using pymatgen
data_Er2MnGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20966800
_cell_length_b 4.23083800
_cell_length_c 7.96540393
_cell_angle_alpha 74.59882669
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2MnGe4
_chemical_formula_sum 'Er2 Mn1 Ge4'
_cell_volume 136.77275946
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.89785200 0.20429500 1
Er Er1 1 0.75000000 0.10148800 0.79702300 1
Mn Mn2 1 0.25000000 0.69776700 0.60446600 1
Ge Ge3 1 0.25000000 0.54658100 0.90683700 1
Ge Ge4 1 0.75000000 0.43604800 0.12790500 1
Ge Ge5 1 0.25000000 0.25992100 0.48015800 1
Ge Ge6 1 0.75000000 0.75534200 0.48931500 1
|
# generated using pymatgen
data_Er2MnGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23083800
_cell_length_b 15.35873201
_cell_length_c 4.20966800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2MnGe4
_chemical_formula_sum 'Er4 Mn2 Ge8'
_cell_volume 273.54551904
_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 0.50000000 0.39785250 0.00000000 1.0
Er Er1 1 0.00000000 0.10148850 0.50000000 1.0
Er Er2 1 0.00000000 0.89785250 0.00000000 1.0
Er Er3 1 0.50000000 0.60148850 0.50000000 1.0
Mn Mn4 1 0.50000000 0.19776700 0.00000000 1.0
Mn Mn5 1 0.00000000 0.69776700 0.00000000 1.0
Ge Ge6 1 0.50000000 0.04658150 0.00000000 1.0
Ge Ge7 1 0.00000000 0.43604750 0.50000000 1.0
Ge Ge8 1 0.00000000 0.25992100 0.00000000 1.0
Ge Ge9 1 0.50000000 0.25534250 0.50000000 1.0
Ge Ge10 1 0.00000000 0.54658150 0.00000000 1.0
Ge Ge11 1 0.50000000 0.93604750 0.50000000 1.0
Ge Ge12 1 0.50000000 0.75992100 0.00000000 1.0
Ge Ge13 1 0.00000000 0.75534250 0.50000000 1.0
|
[
[
1.052417,
0.4166482628393586,
1.5125189643832855
],
[
3.1572509999999987,
3.6649441226081527,
5.339035592619246
],
[
1.0524169999999997,
1.2327807417029168,
4.475224301785933
],
[
1.0524169999999995,
1.849450517784137,
6.713858711242982
],
[
3.157250999999999,
2.300312664816831,
0.385152638829455
],
[
1.0524169999999997,
3.018714496890654,
2.9930934089778995
],
[
3.157250999999999,
0.9979335079981694,
3.622692953482799
]
] |
[
[
4.209668,
0,
2.57767822083652e-16
],
[
-2.4976110970294066e-16,
4.0789084636784105,
-1.1236084403281401
],
[
0,
0,
7.965403929305582
]
] |
[
68,
68,
25,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.514816
| 0
| 0.054808
| 38
| 38
|
[
"Er",
"Ge",
"Mn"
] |
mp-1205771
|
mp-1205771
|
UFe2SiC
|
# generated using pymatgen
data_UFe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66428580
_cell_length_b 5.66428580
_cell_length_c 6.52821800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.78802565
_symmetry_Int_Tables_number 1
_chemical_formula_structural UFe2SiC
_chemical_formula_sum 'U2 Fe4 Si2 C2'
_cell_volume 129.56140770
_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
U U0 1 0.56341400 0.43658600 0.25000000 1
U U1 1 0.43658600 0.56341400 0.75000000 1
Fe Fe2 1 0.83670700 0.16329300 0.05085400 1
Fe Fe3 1 0.16329300 0.83670700 0.94914600 1
Fe Fe4 1 0.16329300 0.83670700 0.55085400 1
Fe Fe5 1 0.83670700 0.16329300 0.44914600 1
Si Si6 1 0.28129800 0.71870200 0.25000000 1
Si Si7 1 0.71870200 0.28129800 0.75000000 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_UFe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70803000
_cell_length_b 10.70453399
_cell_length_c 6.52821800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UFe2SiC
_chemical_formula_sum 'U4 Fe8 Si4 C4'
_cell_volume 259.12281510
_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
U U0 1 0.00000000 0.43658600 0.75000000 1.0
U U1 1 0.50000000 0.06341400 0.25000000 1.0
U U2 1 0.50000000 0.93658600 0.75000000 1.0
U U3 1 0.00000000 0.56341400 0.25000000 1.0
Fe Fe4 1 0.00000000 0.16329300 0.94914600 1.0
Fe Fe5 1 0.50000000 0.33670700 0.05085400 1.0
Fe Fe6 1 0.50000000 0.33670700 0.44914600 1.0
Fe Fe7 1 0.00000000 0.16329300 0.55085400 1.0
Fe Fe8 1 0.50000000 0.66329300 0.94914600 1.0
Fe Fe9 1 0.00000000 0.83670700 0.05085400 1.0
Fe Fe10 1 0.00000000 0.83670700 0.44914600 1.0
Fe Fe11 1 0.50000000 0.66329300 0.55085400 1.0
Si Si12 1 0.50000000 0.21870200 0.75000000 1.0
Si Si13 1 0.00000000 0.28129800 0.25000000 1.0
Si Si14 1 0.00000000 0.71870200 0.75000000 1.0
Si Si15 1 0.50000000 0.78129800 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
C C18 1 0.50000000 0.50000000 0.00000000 1.0
C C19 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.8923095268161653e-16,
4.673449678378432,
4.896163500000001
],
[
1.8540149988604957,
0.6788173187062567,
1.6320545000000006
],
[
7.760168783255842e-16,
1.7479754695099003,
6.196232001828
],
[
1.854014998860495,
3.604291527574788,
0.3319859981720008
],
[
1.854014998860495,
3.604291527574788,
2.9321230018280016
],
[
7.760168783255842e-16,
1.7479754695099003,
3.596094998172
],
[
1.854014998860495,
2.3411029935928314,
4.896163500000001
],
[
3.57337621433352e-16,
3.011164003491858,
1.6320545000000004
],
[
0,
0,
0
],
[
0,
0,
3.264109
]
] |
[
[
3.7080299977209905,
0,
1.050399409286691e-15
],
[
-1.8540149988604955,
5.352266997084689,
3.4683747372129024e-16
],
[
0,
0,
6.528218
]
] |
[
92,
92,
26,
26,
26,
26,
14,
14,
6,
6
] |
[
1,
1,
1
] | -0.354647
| 0
| 0
| 63
| 63
|
[
"C",
"Fe",
"Si",
"U"
] |
mp-19338
|
mp-19338
|
LiMoO2
|
# generated using pymatgen
data_LiMoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27366250
_cell_length_b 5.27366250
_cell_length_c 5.27366260
_cell_angle_alpha 35.45785803
_cell_angle_beta 35.45785803
_cell_angle_gamma 35.45785336
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMoO2
_chemical_formula_sum 'Li1 Mo1 O2'
_cell_volume 44.10459846
_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
Mo Mo1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.25512700 0.25512700 0.25512700 1
O O3 1 0.74487300 0.74487300 0.74487300 1
|
# generated using pymatgen
data_LiMoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21180822
_cell_length_b 3.21180822
_cell_length_c 14.81068908
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMoO2
_chemical_formula_sum 'Li3 Mo3 O6'
_cell_volume 132.31378946
_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 0.66666667 0.33333333 0.83333333 1.0
Li Li1 1 0.33333333 0.66666667 0.16666667 1.0
Li Li2 1 1.00000000 1.00000000 0.50000000 1.0
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo4 1 0.66666667 0.33333333 0.33333333 1.0
Mo Mo5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.33333333 0.66666667 0.92179367 1.0
O O7 1 0.00000000 0.00000000 0.74487300 1.0
O O8 1 0.00000000 0.00000000 0.25512700 1.0
O O9 1 0.66666667 0.33333333 0.07820633 1.0
O O10 1 0.66666667 0.33333333 0.58846033 1.0
O O11 1 0.33333333 0.66666667 0.41153967 1.0
|
[
[
2.2162855597968965,
1.3668578170727121,
3.6148721140096782
],
[
0,
0,
0
],
[
1.1308685720286056,
0.6974446685926194,
1.736350683061095
],
[
3.301702547565188,
2.0362709655528044,
5.493393544958263
]
] |
[
[
3.0592727298545284,
0,
0.9780408140096783
],
[
1.3732983897392648,
2.7337156341454243,
0.9780408140096783
],
[
0,
0,
5.2736626
]
] |
[
3,
42,
8,
8
] |
[
1,
1,
1
] | -1.961933
| 2.3415
| 0.036829
| 166
| 166
|
[
"Li",
"Mo",
"O"
] |
mp-862960
|
mp-862960
|
PmSn3
|
# generated using pymatgen
data_PmSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76719600
_cell_length_b 4.76719600
_cell_length_c 4.76719600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmSn3
_chemical_formula_sum 'Pm1 Sn3'
_cell_volume 108.34004809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.00000000 0.50000000 0.50000000 1
Sn Sn2 1 0.50000000 0.00000000 0.50000000 1
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PmSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76719600
_cell_length_b 4.76719600
_cell_length_c 4.76719600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmSn3
_chemical_formula_sum 'Pm1 Sn3'
_cell_volume 108.34004809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn2 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.4595328305770165e-16,
2.383598,
2.383598
],
[
2.383598,
0,
2.383598
],
[
2.383598,
2.383598,
2.919065661154033e-16
]
] |
[
[
4.767196,
0,
2.919065661154033e-16
],
[
-2.919065661154033e-16,
4.767196,
2.919065661154033e-16
],
[
0,
0,
4.767196
]
] |
[
61,
50,
50,
50
] |
[
1,
1,
1
] | -0.492598
| 0
| 0
| 221
| 221
|
[
"Pm",
"Sn"
] |
mp-1070837
|
mp-1070837
|
TbMgCo4
|
# generated using pymatgen
data_TbMgCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96875874
_cell_length_b 4.96875874
_cell_length_c 4.96875874
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbMgCo4
_chemical_formula_sum 'Tb1 Mg1 Co4'
_cell_volume 86.74186036
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
Co Co2 1 0.87316000 0.37561300 0.37561300 1
Co Co3 1 0.37561300 0.87316000 0.37561300 1
Co Co4 1 0.37561300 0.37561300 0.87316000 1
Co Co5 1 0.37561300 0.37561300 0.37561300 1
|
# generated using pymatgen
data_TbMgCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02688600
_cell_length_b 7.02688600
_cell_length_c 7.02688600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbMgCo4
_chemical_formula_sum 'Tb4 Mg4 Co16'
_cell_volume 346.96744118
_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
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg5 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg6 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg7 1 0.25000000 0.25000000 0.25000000 1.0
Co Co8 1 0.62438667 0.87561333 0.87561333 1.0
Co Co9 1 0.62438667 0.12438667 0.12438667 1.0
Co Co10 1 0.87561333 0.87561333 0.62438667 1.0
Co Co11 1 0.87561333 0.12438667 0.37561333 1.0
Co Co12 1 0.62438667 0.37561333 0.37561333 1.0
Co Co13 1 0.62438667 0.62438667 0.62438667 1.0
Co Co14 1 0.87561333 0.37561333 0.12438667 1.0
Co Co15 1 0.87561333 0.62438667 0.87561333 1.0
Co Co16 1 0.12438667 0.87561333 0.37561333 1.0
Co Co17 1 0.12438667 0.12438667 0.62438667 1.0
Co Co18 1 0.37561333 0.87561333 0.12438667 1.0
Co Co19 1 0.37561333 0.12438667 0.87561333 1.0
Co Co20 1 0.12438667 0.37561333 0.87561333 1.0
Co Co21 1 0.12438667 0.62438667 0.12438667 1.0
Co Co22 1 0.37561333 0.37561333 0.62438667 1.0
Co Co23 1 0.37561333 0.62438667 0.37561333 1.0
|
[
[
0,
0,
0
],
[
1.4343570980386526,
1.0142436306661886,
2.4843793699999983
],
[
3.5823713984209475,
2.533122151283079,
3.732663237594609
],
[
3.5823713984209475,
2.533122151283079,
6.204854242405389
],
[
2.8687113273631093,
0.5145866484547975,
4.968758739999999
],
[
1.4413911852474337,
2.533122151283079,
4.968758739999999
]
] |
[
[
4.303071294115959,
0,
2.4843793699999996
],
[
1.434357098038652,
4.056974522664756,
2.484379369999999
],
[
0,
0,
4.968758739999999
]
] |
[
65,
12,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.141541
| 0
| 0
| 216
| 216
|
[
"Co",
"Mg",
"Tb"
] |
mp-554517
|
mp-554517
|
NaMnF4
|
# generated using pymatgen
data_NaMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01737700
_cell_length_b 5.85351200
_cell_length_c 5.90836563
_cell_angle_alpha 71.32819040
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMnF4
_chemical_formula_sum 'Na2 Mn2 F8'
_cell_volume 164.39147068
_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 0.50000000 0.50000000 0.00000000 1
Na Na1 1 0.00000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.14909000 0.30750700 0.88640600 1
F F5 1 0.64909000 0.69249300 0.61359400 1
F F6 1 0.85091000 0.69249300 0.11359400 1
F F7 1 0.35091000 0.30750700 0.38640600 1
F F8 1 0.23461900 0.88080100 0.33422700 1
F F9 1 0.73461900 0.11919900 0.16577300 1
F F10 1 0.76538100 0.11919900 0.66577300 1
F F11 1 0.26538100 0.88080100 0.83422700 1
|
# generated using pymatgen
data_NaMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85351200
_cell_length_b 5.01737700
_cell_length_c 5.90836563
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.67180960
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMnF4
_chemical_formula_sum 'Na2 Mn2 F8'
_cell_volume 164.39147056
_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 0.50000000 0.50000000 0.00000000 1.0
Na Na1 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1.0
F F4 1 0.69249300 0.85091000 0.88640600 1.0
F F5 1 0.30750700 0.35091000 0.61359400 1.0
F F6 1 0.30750700 0.14909000 0.11359400 1.0
F F7 1 0.69249300 0.64909000 0.38640600 1.0
F F8 1 0.11919900 0.76538100 0.33422700 1.0
F F9 1 0.88080100 0.26538100 0.16577300 1.0
F F10 1 0.88080100 0.23461900 0.66577300 1.0
F F11 1 0.11919900 0.73461900 0.83422700 1.0
|
[
[
2.5086885,
2.772714713587446,
4.971373740711897
],
[
5.017377,
2.772714713587446,
2.0171909257118967
],
[
2.5086885,
0,
2.954182815
],
[
0,
0,
0
],
[
4.2693362630700005,
3.8401710603126227,
3.9394900958482073
],
[
1.7606477630700008,
1.7052583668622694,
3.0490745705755864
],
[
0.7480407369299991,
1.7052583668622694,
0.09489175557558642
],
[
3.256729236929999,
3.8401710603126227,
0.9853072808482073
],
[
3.8402050256369997,
0.6610096422898203,
1.7513583269955049
],
[
1.3315165256369996,
4.884419784885072,
-0.6711592905717111
],
[
1.1771719743629998,
4.884419784885072,
2.2830235244282884
],
[
3.685860474363,
0.6610096422898203,
4.705541141995504
]
] |
[
[
5.017377,
0,
3.0722573415827747e-16
],
[
-3.395596198943636e-16,
5.545429427174892,
-1.8739837785762063
],
[
0,
0,
5.90836563
]
] |
[
11,
11,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.910107
| 2.0525
| 0
| 14
| 14
|
[
"F",
"Mn",
"Na"
] |
mp-862993
|
mp-862993
|
ErMgSn
|
# generated using pymatgen
data_ErMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50609636
_cell_length_b 8.50609636
_cell_length_c 8.50609636
_cell_angle_alpha 150.19341052
_cell_angle_beta 150.19341052
_cell_angle_gamma 42.65757143
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMgSn
_chemical_formula_sum 'Er2 Mg2 Sn2'
_cell_volume 151.68421513
_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 0.66762700 0.66762700 0.00000000 1
Er Er1 1 0.33237300 0.33237300 0.00000000 1
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1
Mg Mg3 1 0.50000000 0.00000000 0.50000000 1
Sn Sn4 1 0.13664000 0.13664000 0.00000000 1
Sn Sn5 1 0.86336000 0.86336000 0.00000000 1
|
# generated using pymatgen
data_ErMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37533800
_cell_length_b 4.37533800
_cell_length_c 15.84700400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMgSn
_chemical_formula_sum 'Er4 Mg4 Sn4'
_cell_volume 303.36843053
_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 0.50000000 0.50000000 0.83237300 1.0
Er Er1 1 0.00000000 0.00000000 0.66762700 1.0
Er Er2 1 0.00000000 0.00000000 0.33237300 1.0
Er Er3 1 0.50000000 0.50000000 0.16762700 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg7 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.86336000 1.0
Sn Sn9 1 0.50000000 0.50000000 0.63664000 1.0
Sn Sn10 1 0.50000000 0.50000000 0.36336000 1.0
Sn Sn11 1 0.00000000 0.00000000 0.13664000 1.0
|
[
[
2.6228878564301814,
2.8157419339887158,
1.3491601707453116
],
[
1.3057846754329423,
1.4017956041706392,
4.9063641507809175
],
[
4.078414906973635,
2.1087687690796773,
6.818167331216097
],
[
2.114078641042073,
2.4543911058984353e-17,
-0.5626430095470184
],
[
0.5368138147537773,
0.5762843292140943,
2.0170278499237444
],
[
3.3918587171093466,
3.6412532089452614,
4.2384964716024855
]
] |
[
[
4.228157282084146,
0,
-1.1252860190940368
],
[
-0.2994847502210217,
4.2175375381593545,
-1.125286019379734
],
[
0,
0,
8.50609636
]
] |
[
68,
68,
12,
12,
50,
50
] |
[
1,
1,
1
] | -0.533963
| 0
| 0
| 139
| 139
|
[
"Er",
"Mg",
"Sn"
] |
mp-1099313
|
mp-1099313
|
LiMg6Ga
|
# generated using pymatgen
data_LiMg6Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22439581
_cell_length_b 6.22439581
_cell_length_c 5.06128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.08326982
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6Ga
_chemical_formula_sum 'Li1 Mg6 Ga1'
_cell_volume 169.67598479
_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 0.16830200 0.83169800 0.00000000 1
Mg Mg1 1 0.16941000 0.33853400 0.00000000 1
Mg Mg2 1 0.66146600 0.83059000 0.00000000 1
Mg Mg3 1 0.66620400 0.33379600 0.00000000 1
Mg Mg4 1 0.33324200 0.16385500 0.50000000 1
Mg Mg5 1 0.83614500 0.66675800 0.50000000 1
Mg Mg6 1 0.83268700 0.16731300 0.50000000 1
Ga Ga7 1 0.33254400 0.66745600 0.50000000 1
|
# generated using pymatgen
data_LiMg6Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21656000
_cell_length_b 10.78549000
_cell_length_c 5.06128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6Ga
_chemical_formula_sum 'Li2 Mg12 Ga2'
_cell_volume 339.35196963
_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 0.33169800 0.00000000 1.0
Li Li1 1 0.00000000 0.83169800 0.00000000 1.0
Mg Mg2 1 0.74602800 0.08456200 0.00000000 1.0
Mg Mg3 1 0.25397200 0.08456200 0.00000000 1.0
Mg Mg4 1 0.00000000 0.33379600 0.00000000 1.0
Mg Mg5 1 0.25145150 0.41530650 0.50000000 1.0
Mg Mg6 1 0.74854850 0.41530650 0.50000000 1.0
Mg Mg7 1 0.00000000 0.16731300 0.50000000 1.0
Mg Mg8 1 0.24602800 0.58456200 0.00000000 1.0
Mg Mg9 1 0.75397200 0.58456200 0.00000000 1.0
Mg Mg10 1 0.50000000 0.83379600 0.00000000 1.0
Mg Mg11 1 0.75145150 0.91530650 0.50000000 1.0
Mg Mg12 1 0.24854850 0.91530650 0.50000000 1.0
Mg Mg13 1 0.50000000 0.66731300 0.50000000 1.0
Ga Ga14 1 0.50000000 0.16745600 0.50000000 1.0
Ga Ga15 1 0.00000000 0.66745600 0.50000000 1.0
|
[
[
1.7150031196009128e-15,
4.479488953878729,
1.5473434347497035
],
[
1.7127183678562678e-15,
4.4735213144700765,
-1.525761492384169
],
[
5.061280000000001,
1.8233292775891992,
0.001760929689528462
],
[
5.061280000000001,
1.7978106173742203,
3.119131551284809
],
[
2.5306400000000013,
3.591129347323516,
3.1002025264230246
],
[
2.5306400000000004,
0.8825158441378951,
4.661398017643796
],
[
2.5306400000000004,
0.9011404804872827,
1.5634437118483009
],
[
2.5306400000000013,
3.5948887447127214,
0.012596450825033188
]
] |
[
[
5.06128,
0,
3.099140175794258e-16
],
[
2.062050311051503e-15,
5.38595614499341,
-3.104367027479995
],
[
0,
0,
6.22439581
]
] |
[
3,
12,
12,
12,
12,
12,
12,
31
] |
[
1,
1,
1
] | -0.065623
| 0
| 0.038335
| 38
| 38
|
[
"Ga",
"Li",
"Mg"
] |
mp-623028
|
mp-623028
|
Cs2NbAgS4
|
# generated using pymatgen
data_Cs2NbAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.53175184
_cell_length_b 12.94237338
_cell_length_c 7.85136103
_cell_angle_alpha 84.92517483
_cell_angle_beta 62.51553050
_cell_angle_gamma 32.55929467
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NbAgS4
_chemical_formula_sum 'Cs4 Nb2 Ag2 S8'
_cell_volume 547.81388171
_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 0.82143600 0.82143600 0.17856400 1
Cs Cs1 1 0.17856400 0.17856400 0.82143600 1
Cs Cs2 1 0.42856400 0.42856400 0.07143600 1
Cs Cs3 1 0.07143600 0.07143600 0.42856400 1
Nb Nb4 1 0.25000000 0.25000000 0.25000000 1
Nb Nb5 1 0.00000000 0.00000000 0.00000000 1
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1
Ag Ag7 1 0.75000000 0.75000000 0.75000000 1
S S8 1 0.74352800 0.36319000 0.06747400 1
S S9 1 0.42419100 0.18252600 0.88681000 1
S S10 1 0.88681000 0.50647200 0.42419100 1
S S11 1 0.18252600 0.42419100 0.50647200 1
S S12 1 0.06747400 0.82580900 0.74352800 1
S S13 1 0.36319000 0.74352800 0.82580900 1
S S14 1 0.50647200 0.88681000 0.18252600 1
S S15 1 0.82580900 0.06747400 0.36319000 1
|
# generated using pymatgen
data_Cs2NbAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99618000
_cell_length_b 14.51279800
_cell_length_c 25.18066600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NbAgS4
_chemical_formula_sum 'Cs16 Nb8 Ag8 S32'
_cell_volume 2191.25552678
_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
Cs Cs0 1 0.50000000 0.00000000 0.32143600 1.0
Cs Cs1 1 0.00000000 0.00000000 0.17856400 1.0
Cs Cs2 1 0.25000000 0.25000000 0.42856400 1.0
Cs Cs3 1 0.25000000 0.25000000 0.07143600 1.0
Cs Cs4 1 0.50000000 0.50000000 0.82143600 1.0
Cs Cs5 1 0.00000000 0.50000000 0.67856400 1.0
Cs Cs6 1 0.25000000 0.75000000 0.92856400 1.0
Cs Cs7 1 0.25000000 0.75000000 0.57143600 1.0
Cs Cs8 1 0.00000000 0.00000000 0.82143600 1.0
Cs Cs9 1 0.50000000 0.00000000 0.67856400 1.0
Cs Cs10 1 0.75000000 0.25000000 0.92856400 1.0
Cs Cs11 1 0.75000000 0.25000000 0.57143600 1.0
Cs Cs12 1 0.00000000 0.50000000 0.32143600 1.0
Cs Cs13 1 0.50000000 0.50000000 0.17856400 1.0
Cs Cs14 1 0.75000000 0.75000000 0.42856400 1.0
Cs Cs15 1 0.75000000 0.75000000 0.07143600 1.0
Nb Nb16 1 0.25000000 0.25000000 0.25000000 1.0
Nb Nb17 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb18 1 0.25000000 0.75000000 0.75000000 1.0
Nb Nb19 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb20 1 0.75000000 0.25000000 0.75000000 1.0
Nb Nb21 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb22 1 0.75000000 0.75000000 0.25000000 1.0
Nb Nb23 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag24 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag25 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag26 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag27 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag28 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag29 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag30 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag31 1 0.25000000 0.75000000 0.25000000 1.0
S S32 1 0.78466800 0.09449900 0.05335900 1.0
S S33 1 0.46533200 0.34449900 0.30335900 1.0
S S34 1 0.03466800 0.34449900 0.19664100 1.0
S S35 1 0.03466800 0.15550100 0.30335900 1.0
S S36 1 0.71533200 0.09449900 0.44664100 1.0
S S37 1 0.71533200 0.40550100 0.05335900 1.0
S S38 1 0.46533200 0.15550100 0.19664100 1.0
S S39 1 0.78466800 0.40550100 0.44664100 1.0
S S40 1 0.78466800 0.59449900 0.55335900 1.0
S S41 1 0.46533200 0.84449900 0.80335900 1.0
S S42 1 0.03466800 0.84449900 0.69664100 1.0
S S43 1 0.03466800 0.65550100 0.80335900 1.0
S S44 1 0.71533200 0.59449900 0.94664100 1.0
S S45 1 0.71533200 0.90550100 0.55335900 1.0
S S46 1 0.46533200 0.65550100 0.69664100 1.0
S S47 1 0.78466800 0.90550100 0.94664100 1.0
S S48 1 0.28466800 0.09449900 0.55335900 1.0
S S49 1 0.96533200 0.34449900 0.80335900 1.0
S S50 1 0.53466800 0.34449900 0.69664100 1.0
S S51 1 0.53466800 0.15550100 0.80335900 1.0
S S52 1 0.21533200 0.09449900 0.94664100 1.0
S S53 1 0.21533200 0.40550100 0.55335900 1.0
S S54 1 0.96533200 0.15550100 0.69664100 1.0
S S55 1 0.28466800 0.40550100 0.94664100 1.0
S S56 1 0.28466800 0.59449900 0.05335900 1.0
S S57 1 0.96533200 0.84449900 0.30335900 1.0
S S58 1 0.53466800 0.84449900 0.19664100 1.0
S S59 1 0.53466800 0.65550100 0.30335900 1.0
S S60 1 0.21533200 0.59449900 0.44664100 1.0
S S61 1 0.21533200 0.90550100 0.05335900 1.0
S S62 1 0.96533200 0.65550100 0.19664100 1.0
S S63 1 0.28466800 0.90550100 0.44664100 1.0
|
[
[
7.708042280096657,
7.256398997960335,
6.457571872071834
],
[
3.9581182941947097,
7.256398997960335,
9.262821711890734
],
[
6.874658430836199,
3.6281994989801674,
3.4861400683587713
],
[
4.791502136523815,
3.6281994989801682,
12.234253511666882
],
[
5.833080283680006,
3.6281994989801674,
7.860196790012827
],
[
0,
0,
0
],
[
5.833080287145682,
7.256398997960335,
1.3890101015908245
],
[
2.9165401435728406,
3.6281994989801665,
7.165691741185875
],
[
1.5672961748810805,
1.3714448978165068,
11.934403691223539
],
[
4.888275856222729,
4.999651653195674,
6.254042703627758
],
[
6.77787888067704,
4.999651653195672,
9.466362431249326
],
[
1.5672903426464524,
2.2567546011636597,
5.463228554676679
],
[
4.265789941033553,
1.3714448978165068,
2.3969682353361463
],
[
7.804821830255813,
5.884946843744828,
13.419722889962198
],
[
4.2657841087989254,
2.256754601163659,
8.868166479570208
],
[
3.8613445744957953,
5.88494684374483,
2.3006591391489395
]
] |
[
[
5.83308028021433,
0,
1.3890100976539093
],
[
2.9165401470385177,
7.2563989979603365,
0.69450505276387
],
[
0,
0,
12.94237338078092
]
] |
[
55,
55,
55,
55,
41,
41,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.295351
| 2.2334
| 0
| 70
| 70
|
[
"Ag",
"Cs",
"Nb",
"S"
] |
mp-1025360
|
mp-1025360
|
Na2Ti2As2O
|
# generated using pymatgen
data_Na2Ti2As2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25643746
_cell_length_b 8.25643746
_cell_length_c 8.25643746
_cell_angle_alpha 151.46368773
_cell_angle_beta 151.46368773
_cell_angle_gamma 40.79701858
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ti2As2O
_chemical_formula_sum 'Na2 Ti2 As2 O1'
_cell_volume 128.17605520
_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 0.18196500 0.18196500 0.00000000 1
Na Na1 1 0.81803500 0.81803500 0.00000000 1
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1
Ti Ti3 1 0.00000000 0.50000000 0.50000000 1
As As4 1 0.38253800 0.38253800 0.00000000 1
As As5 1 0.61746200 0.61746200 0.00000000 1
O O6 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Na2Ti2As2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06977000
_cell_length_b 4.06977000
_cell_length_c 15.47737001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ti2As2O
_chemical_formula_sum 'Na4 Ti4 As4 O2'
_cell_volume 256.35211075
_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 0.00000000 0.00000000 0.81803500 1.0
Na Na1 1 0.50000000 0.50000000 0.68196500 1.0
Na Na2 1 0.50000000 0.50000000 0.31803500 1.0
Na Na3 1 0.00000000 0.00000000 0.18196500 1.0
Ti Ti4 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.00000000 0.50000000 1.0
As As8 1 0.00000000 0.00000000 0.61746200 1.0
As As9 1 0.50000000 0.50000000 0.88253800 1.0
As As10 1 0.50000000 0.50000000 0.11746200 1.0
As As11 1 0.00000000 0.00000000 0.38253800 1.0
O O12 1 0.00000000 0.00000000 0.00000000 1.0
O O13 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0.6712965182985067,
0.7162092417443705,
2.6397299555774874
],
[
3.0178553422159142,
3.219763290030259,
3.6106330986834263
],
[
1.9721146160374385,
1.5161074670379447e-17,
-0.5015186015858895
],
[
3.816690546294649,
1.967986265887315,
-1.5045558044554328
],
[
1.4112407744174655,
1.5056590603600035,
5.5494024551243415
],
[
2.2779110860969563,
2.430313471414626,
0.7009605991365716
],
[
0,
0,
0
]
] |
[
[
3.944229232074877,
0,
-1.003037203171779
],
[
-0.2550773715604563,
3.93597253177463,
-1.0030372025673076
],
[
0,
0,
8.25643746
]
] |
[
11,
11,
22,
22,
33,
33,
8
] |
[
1,
1,
1
] | -1.334556
| 0
| 0
| 139
| 139
|
[
"Na",
"Ti",
"As",
"O"
] |
mp-861587
|
mp-861587
|
Pr2In8Pd
|
# generated using pymatgen
data_Pr2In8Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75421100
_cell_length_b 4.75421100
_cell_length_c 12.41465900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2In8Pd
_chemical_formula_sum 'Pr2 In8 Pd1'
_cell_volume 280.60260606
_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 0.30903200 1
Pr Pr1 1 0.00000000 0.00000000 0.69096800 1
In In2 1 0.50000000 0.00000000 0.12268100 1
In In3 1 0.00000000 0.50000000 0.12268100 1
In In4 1 0.50000000 0.50000000 0.30733600 1
In In5 1 0.50000000 0.00000000 0.50000000 1
In In6 1 0.00000000 0.50000000 0.50000000 1
In In7 1 0.50000000 0.50000000 0.69266400 1
In In8 1 0.50000000 0.00000000 0.87731900 1
In In9 1 0.00000000 0.50000000 0.87731900 1
Pd Pd10 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pr2In8Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75421100
_cell_length_b 4.75421100
_cell_length_c 12.41465900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2In8Pd
_chemical_formula_sum 'Pr2 In8 Pd1'
_cell_volume 280.60260606
_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 0.30903200 1.0
Pr Pr1 1 0.00000000 0.00000000 0.69096800 1.0
In In2 1 0.50000000 0.00000000 0.12268100 1.0
In In3 1 0.00000000 0.50000000 0.12268100 1.0
In In4 1 0.50000000 0.50000000 0.30733600 1.0
In In5 1 0.50000000 0.00000000 0.50000000 1.0
In In6 1 0.00000000 0.50000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.69266400 1.0
In In8 1 0.50000000 0.00000000 0.87731900 1.0
In In9 1 0.00000000 0.50000000 0.87731900 1.0
Pd Pd10 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
3.836526900088
],
[
0,
0,
8.578132099912
],
[
2.3771055,
0,
1.5230427807790001
],
[
-1.4555573209052843e-16,
2.3771055,
1.5230427807790001
],
[
2.3771055,
2.3771055,
3.8154716384240004
],
[
2.3771055,
0,
6.2073295
],
[
-1.4555573209052843e-16,
2.3771055,
6.2073295
],
[
2.3771055,
2.3771055,
8.599187361576
],
[
2.3771055,
0,
10.891616219221
],
[
-1.4555573209052843e-16,
2.3771055,
10.891616219221
],
[
0,
0,
0
]
] |
[
[
4.754211,
0,
2.9111146418105686e-16
],
[
-2.9111146418105686e-16,
4.754211,
2.9111146418105686e-16
],
[
0,
0,
12.414659
]
] |
[
59,
59,
49,
49,
49,
49,
49,
49,
49,
49,
46
] |
[
1,
1,
1
] | -0.449085
| 0
| 0.005839
| 123
| 123
|
[
"In",
"Pd",
"Pr"
] |
mp-646926
|
mp-646926
|
GdRu2
|
# generated using pymatgen
data_GdRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36901653
_cell_length_b 5.36901653
_cell_length_c 5.36901653
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdRu2
_chemical_formula_sum 'Gd2 Ru4'
_cell_volume 109.43827186
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.25000000 0.25000000 0.25000000 1
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.12500000 0.62500000 0.62500000 1
Ru Ru3 1 0.62500000 0.62500000 0.12500000 1
Ru Ru4 1 0.62500000 0.62500000 0.62500000 1
Ru Ru5 1 0.62500000 0.12500000 0.62500000 1
|
# generated using pymatgen
data_GdRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59293599
_cell_length_b 7.59293599
_cell_length_c 7.59293599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdRu2
_chemical_formula_sum 'Gd8 Ru16'
_cell_volume 437.75308630
_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
Gd Gd0 1 0.25000000 0.25000000 0.75000000 1.0
Gd Gd1 1 0.50000000 0.00000000 0.00000000 1.0
Gd Gd2 1 0.25000000 0.75000000 0.25000000 1.0
Gd Gd3 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd4 1 0.75000000 0.25000000 0.25000000 1.0
Gd Gd5 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd6 1 0.75000000 0.75000000 0.75000000 1.0
Gd Gd7 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.37500000 0.62500000 0.87500000 1.0
Ru Ru9 1 0.12500000 0.87500000 0.87500000 1.0
Ru Ru10 1 0.12500000 0.12500000 0.12500000 1.0
Ru Ru11 1 0.37500000 0.37500000 0.12500000 1.0
Ru Ru12 1 0.37500000 0.12500000 0.37500000 1.0
Ru Ru13 1 0.12500000 0.37500000 0.37500000 1.0
Ru Ru14 1 0.12500000 0.62500000 0.62500000 1.0
Ru Ru15 1 0.37500000 0.87500000 0.62500000 1.0
Ru Ru16 1 0.87500000 0.62500000 0.37500000 1.0
Ru Ru17 1 0.62500000 0.87500000 0.37500000 1.0
Ru Ru18 1 0.62500000 0.12500000 0.62500000 1.0
Ru Ru19 1 0.87500000 0.37500000 0.62500000 1.0
Ru Ru20 1 0.87500000 0.12500000 0.87500000 1.0
Ru Ru21 1 0.62500000 0.37500000 0.87500000 1.0
Ru Ru22 1 0.62500000 0.62500000 0.12500000 1.0
Ru Ru23 1 0.87500000 0.87500000 0.12500000 1.0
|
[
[
4.649704708318574,
3.287837729767083,
8.053524794999998
],
[
0,
0,
0
],
[
2.324852354159287,
1.6439188648835414,
6.711270662499999
],
[
3.099803138879049,
3.8358106847282625,
5.369016529999998
],
[
4.649704708318574,
1.6439188648835406,
5.369016529999998
],
[
2.324852354159287,
1.6439188648835414,
4.026762397499999
]
] |
[
[
4.649704708318575,
0,
2.684508264999999
],
[
1.5499015694395242,
4.383783639689444,
2.684508264999999
],
[
0,
0,
5.369016529999999
]
] |
[
64,
64,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.256653
| 0
| 0
| 227
| 227
|
[
"Gd",
"Ru"
] |
mp-1217295
|
mp-1217295
|
Th2Si3Ru
|
# generated using pymatgen
data_Th2Si3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79372182
_cell_length_b 7.79372182
_cell_length_c 7.79372182
_cell_angle_alpha 149.69740095
_cell_angle_beta 148.72777724
_cell_angle_gamma 44.10354342
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Si3Ru
_chemical_formula_sum 'Th2 Si3 Ru1'
_cell_volume 123.63959601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.74747900 0.24747900 0.50000000 1
Th Th1 1 0.00166100 0.00166100 0.00000000 1
Si Si2 1 0.58288300 0.58288300 0.00000000 1
Si Si3 1 0.33166100 0.83166100 0.50000000 1
Si Si4 1 0.41865500 0.41865500 0.00000000 1
Ru Ru5 1 0.16766100 0.66766100 0.50000000 1
|
# generated using pymatgen
data_Th2Si3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07407200
_cell_length_b 4.20123400
_cell_length_c 14.44714399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Si3Ru
_chemical_formula_sum 'Th4 Si6 Ru2'
_cell_volume 247.27919154
_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
Th Th0 1 0.50000000 0.00000000 0.25252100 1.0
Th Th1 1 0.50000000 0.50000000 0.49833900 1.0
Th Th2 1 0.00000000 0.50000000 0.75252100 1.0
Th Th3 1 0.00000000 0.00000000 0.99833900 1.0
Si Si4 1 0.00000000 0.00000000 0.41711700 1.0
Si Si5 1 0.00000000 0.50000000 0.16833900 1.0
Si Si6 1 0.50000000 0.50000000 0.08134500 1.0
Si Si7 1 0.50000000 0.50000000 0.91711700 1.0
Si Si8 1 0.50000000 0.00000000 0.66833900 1.0
Si Si9 1 0.00000000 0.00000000 0.58134500 1.0
Ru Ru10 1 0.00000000 0.50000000 0.33233900 1.0
Ru Ru11 1 0.50000000 0.00000000 0.83233900 1.0
|
[
[
2.8818260980987116,
1.0187007238555528,
2.848904869866904
],
[
3.619812578903392,
4.027422123123339,
5.574299930567662
],
[
1.5123974556482778,
1.682701200424743,
5.585306322332926
],
[
0.4570604037899031,
2.6961615987616723,
1.6879308754768698
],
[
2.1078611009713053,
2.3452171198031304,
-0.009359389419048127
],
[
1.0516973587121852,
3.3577577381414097,
3.8839340037660546
]
] |
[
[
3.932453190173891,
0,
-1.0648354548846468
],
[
-0.3066180991843655,
4.034122801095959,
-1.1323452077422742
],
[
0,
0,
7.79372182
]
] |
[
90,
90,
14,
14,
14,
44
] |
[
1,
1,
1
] | -0.746352
| 0
| 0.008402
| 44
| 44
|
[
"Ru",
"Si",
"Th"
] |
mp-1223269
|
mp-1223269
|
La2GaCoO6
|
# generated using pymatgen
data_La2GaCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50009492
_cell_length_b 5.50009492
_cell_length_c 5.50009480
_cell_angle_alpha 60.63094410
_cell_angle_beta 60.63094410
_cell_angle_gamma 60.63094257
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2GaCoO6
_chemical_formula_sum 'La2 Ga1 Co1 O6'
_cell_volume 119.32715367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.24985900 0.24985900 0.24985900 1
La La1 1 0.75014100 0.75014100 0.75014100 1
Ga Ga2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.69234100 0.80766300 0.24928300 1
O O5 1 0.24928300 0.69234100 0.80766300 1
O O6 1 0.80766300 0.24928300 0.69234100 1
O O7 1 0.75071700 0.30765900 0.19233700 1
O O8 1 0.19233700 0.75071700 0.30765900 1
O O9 1 0.30765900 0.19233700 0.75071700 1
|
# generated using pymatgen
data_La2GaCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55246404
_cell_length_b 5.55246404
_cell_length_c 13.40782690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2GaCoO6
_chemical_formula_sum 'La6 Ga3 Co3 O18'
_cell_volume 357.98145990
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333333 0.66666667 0.91652567 1.0
La La1 1 0.33333333 0.66666667 0.41680767 1.0
La La2 1 0.00000000 0.00000000 0.24985900 1.0
La La3 1 0.00000000 0.00000000 0.75014100 1.0
La La4 1 0.66666667 0.33333333 0.58319233 1.0
La La5 1 0.66666667 0.33333333 0.08347433 1.0
Ga Ga6 1 0.33333333 0.66666667 0.16666667 1.0
Ga Ga7 1 1.00000000 0.00000000 0.50000000 1.0
Ga Ga8 1 0.66666667 0.33333333 0.83333333 1.0
Co Co9 1 0.00000000 0.00000000 0.00000000 1.0
Co Co10 1 0.66666667 0.33333333 0.33333333 1.0
Co Co11 1 0.33333333 0.66666667 0.66666667 1.0
O O12 1 0.44257867 0.00047933 0.24976233 1.0
O O13 1 0.99952067 0.44209933 0.24976233 1.0
O O14 1 0.55790067 0.55742133 0.24976233 1.0
O O15 1 0.66714600 0.89123400 0.08357100 1.0
O O16 1 0.10876600 0.77591200 0.08357100 1.0
O O17 1 0.22408800 0.33285400 0.08357100 1.0
O O18 1 0.10924533 0.33381267 0.58309567 1.0
O O19 1 0.66618733 0.77543267 0.58309567 1.0
O O20 1 0.22456733 0.89075467 0.58309567 1.0
O O21 1 0.33381267 0.22456733 0.41690433 1.0
O O22 1 0.77543267 0.10924533 0.41690433 1.0
O O23 1 0.89075467 0.66618733 0.41690433 1.0
O O24 1 0.77591200 0.66714600 0.91642900 1.0
O O25 1 0.33285400 0.10876600 0.91642900 1.0
O O26 1 0.89123400 0.22408800 0.91642900 1.0
O O27 1 0.00047933 0.55790067 0.75023767 1.0
O O28 1 0.44209933 0.44257867 0.75023767 1.0
O O29 1 0.55742133 0.99952067 0.75023767 1.0
|
[
[
4.778731091690207,
3.395353477672895,
8.172750686198297
],
[
1.5917127204600516,
1.1309335505963172,
2.722201977631966
],
[
3.185221906075129,
2.263143514134606,
5.447476331915132
],
[
0,
0,
0
],
[
1.407161097237458,
1.3925529408302775,
5.4777183442134385
],
[
2.6587276959101107,
3.3979606190011777,
3.9127657767922086
],
[
3.9017080984783172,
0.8705724681562153,
4.235974810031492
],
[
3.7117161162401477,
1.1283264092680336,
6.982186887038053
],
[
2.468735713671941,
3.655714560112996,
6.65897785379877
],
[
4.9632827149128005,
3.1337340874389343,
5.417234319616824
]
] |
[
[
4.793216173539119,
0,
2.6974289319151312
],
[
1.5772276386111392,
4.526287028269212,
2.697428931915131
],
[
0,
0,
5.5000948
]
] |
[
57,
57,
31,
27,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.832549
| 1.8573
| 0.035164
| 148
| 148
|
[
"Co",
"Ga",
"La",
"O"
] |
mp-1217697
|
mp-1217697
|
Tb2Si3Ge
|
# generated using pymatgen
data_Tb2Si3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96826800
_cell_length_b 4.00145700
_cell_length_c 8.12957222
_cell_angle_alpha 75.75285750
_cell_angle_beta 75.87349538
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Si3Ge
_chemical_formula_sum 'Tb2 Si3 Ge1'
_cell_volume 121.08627953
_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 0.88039700 0.63039700 0.73920700 1
Tb Tb1 1 0.12172400 0.37172400 0.25655300 1
Si Si2 1 0.46151600 0.21151600 0.57696900 1
Si Si3 1 0.54237700 0.79237700 0.41524600 1
Si Si4 1 0.69991000 0.94991000 0.10017900 1
Ge Ge5 1 0.29407600 0.04407600 0.91184700 1
|
# generated using pymatgen
data_Tb2Si3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96826800
_cell_length_b 4.00145700
_cell_length_c 15.25126200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Si3Ge
_chemical_formula_sum 'Tb4 Si6 Ge2'
_cell_volume 242.17255912
_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 0.61960400 1.0
Tb Tb1 1 0.50000000 0.50000000 0.37827700 1.0
Tb Tb2 1 0.00000000 0.50000000 0.11960400 1.0
Tb Tb3 1 0.00000000 0.00000000 0.87827700 1.0
Si Si4 1 0.00000000 0.50000000 0.53848500 1.0
Si Si5 1 0.00000000 0.00000000 0.45762350 1.0
Si Si6 1 0.00000000 0.00000000 0.30009000 1.0
Si Si7 1 0.50000000 0.00000000 0.03848500 1.0
Si Si8 1 0.50000000 0.50000000 0.95762350 1.0
Si Si9 1 0.50000000 0.50000000 0.80009000 1.0
Ge Ge10 1 0.00000000 0.50000000 0.70592400 1.0
Ge Ge11 1 0.50000000 0.00000000 0.20592400 1.0
|
[
[
3.231760826924342,
2.4399210056335923,
0.646661722505941
],
[
0.3762969439614781,
1.4387381201294673,
5.559950410534035
],
[
1.7236129690385225,
0.8186598447746959,
2.78378285085933
],
[
1.8908244996305812,
3.0668616023593565,
3.4481864041026054
],
[
2.4580093389508493,
3.67659027402206,
5.701837988489909
],
[
1.1207580174927865,
0.17059816078355813,
0.38842458380402206
]
] |
[
[
3.848264475669551,
0,
-0.9685099096672972
],
[
-0.2478436929512631,
3.870457626053452,
-0.984778854178928
],
[
0,
0,
8.12957246554271
]
] |
[
65,
65,
14,
14,
14,
32
] |
[
1,
1,
1
] | -0.498757
| 0
| 0.06802
| 44
| 44
|
[
"Ge",
"Si",
"Tb"
] |
mp-752649
|
mp-752649
|
SrNiO3
|
# generated using pymatgen
data_SrNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85392742
_cell_length_b 3.85392742
_cell_length_c 3.83932607
_cell_angle_alpha 89.99210117
_cell_angle_beta 89.99210117
_cell_angle_gamma 90.22416771
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNiO3
_chemical_formula_sum 'Sr1 Ni1 O3'
_cell_volume 57.02413804
_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 0.50187700 0.49812300 0.00000000 1
Ni Ni1 1 0.99132100 0.00867900 0.50000000 1
O O2 1 0.50708500 0.99695200 0.51876900 1
O O3 1 0.00304800 0.49291500 0.48123100 1
O O4 1 0.01549200 0.98450800 0.00000000 1
|
# generated using pymatgen
data_SrNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43960400
_cell_length_b 5.46092800
_cell_length_c 3.83932607
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01119255
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNiO3
_chemical_formula_sum 'Sr2 Ni2 O6'
_cell_volume 114.04827586
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.99812300 0.00000000 1.0
Sr Sr1 1 0.00000000 0.49812300 0.00000000 1.0
Ni Ni2 1 0.50000000 0.50867900 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00867900 0.50000000 1.0
O O4 1 0.24798150 0.24493350 0.51876900 1.0
O O5 1 0.75201850 0.24493350 0.48123100 1.0
O O6 1 0.50000000 0.48450800 0.00000000 1.0
O O7 1 0.74798150 0.74493350 0.51876900 1.0
O O8 1 0.25201850 0.74493350 0.48123100 1.0
O O9 1 0.00000000 0.98450800 0.00000000 1.0
|
[
[
0.0002656905488389812,
1.9197151768486345,
1.9272407443309922
],
[
1.919667645992575,
0.033447979755741625,
0.03331445490560868
],
[
1.8478656191228164,
1.8996440766564577,
3.8493582658495917
],
[
1.9922550847473104,
3.8421512056050413,
1.9144164115613658
],
[
0.0005251202431053529,
3.7941933003071444,
3.809067099330521
]
] |
[
[
3.8393260335157624,
0,
-0.0005292917576669553
],
[
0.0005333834190330123,
3.8538978863626747,
0.015078316195663516
],
[
0,
0,
3.8539274199999998
]
] |
[
38,
28,
8,
8,
8
] |
[
1,
1,
1
] | -1.740555
| 0
| 0.069942
| 5
| 5
|
[
"Ni",
"O",
"Sr"
] |
mp-567624
|
mp-567624
|
CrBr2
|
# generated using pymatgen
data_CrBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16836999
_cell_length_b 4.16836999
_cell_length_c 6.50667075
_cell_angle_alpha 84.24048873
_cell_angle_beta 84.24048873
_cell_angle_gamma 52.11508967
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrBr2
_chemical_formula_sum 'Cr1 Br2'
_cell_volume 88.67003787
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Br Br1 1 0.35422600 0.35422600 0.23322800 1
Br Br2 1 0.64577400 0.64577400 0.76677200 1
|
# generated using pymatgen
data_CrBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48933801
_cell_length_b 3.66211000
_cell_length_c 6.50667075
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.41378210
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrBr2
_chemical_formula_sum 'Cr2 Br4'
_cell_volume 177.34007618
_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 1.0
Cr Cr1 1 0.50000000 0.50000000 0.00000000 1.0
Br Br2 1 0.85422600 0.50000000 0.76677200 1.0
Br Br3 1 0.64577400 0.00000000 0.23322800 1.0
Br Br4 1 0.35422600 0.00000000 0.76677200 1.0
Br Br5 1 0.14577400 0.50000000 0.23322800 1.0
|
[
[
0,
0,
0
],
[
1.831055002104177,
1.0849175753344762,
1.3955805414356073
],
[
9.911590041569312e-16,
2.6363138353919777,
4.692780824705155
]
] |
[
[
3.6621100042083516,
0,
2.242395647389629e-16
],
[
-1.831055002104175,
3.7212314107264532,
-0.4183093838592369
],
[
0,
0,
6.50667075
]
] |
[
24,
35,
35
] |
[
1,
1,
1
] | -1.004895
| 0
| 0.077227
| 12
| 12
|
[
"Br",
"Cr"
] |
mp-1209810
|
mp-1209810
|
NiTeO3
|
# generated using pymatgen
data_NiTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26689000
_cell_length_b 5.99931700
_cell_length_c 7.58228900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiTeO3
_chemical_formula_sum 'Ni4 Te4 O12'
_cell_volume 239.58321701
_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
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
Te Te4 1 0.51482400 0.98553900 0.25000000 1
Te Te5 1 0.48517600 0.01446100 0.75000000 1
Te Te6 1 0.01482400 0.51446100 0.75000000 1
Te Te7 1 0.98517600 0.48553900 0.25000000 1
O O8 1 0.15731300 0.06087600 0.25000000 1
O O9 1 0.84268700 0.93912400 0.75000000 1
O O10 1 0.65731300 0.43912400 0.75000000 1
O O11 1 0.34268700 0.56087600 0.25000000 1
O O12 1 0.64500100 0.18292000 0.06422300 1
O O13 1 0.35499900 0.81708000 0.93577700 1
O O14 1 0.14500100 0.31708000 0.93577700 1
O O15 1 0.35499900 0.81708000 0.56422300 1
O O16 1 0.85499900 0.68292000 0.06422300 1
O O17 1 0.64500100 0.18292000 0.43577700 1
O O18 1 0.85499900 0.68292000 0.43577700 1
O O19 1 0.14500100 0.31708000 0.56422300 1
|
# generated using pymatgen
data_NiTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26689000
_cell_length_b 5.99931700
_cell_length_c 7.58228900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiTeO3
_chemical_formula_sum 'Ni4 Te4 O12'
_cell_volume 239.58321701
_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
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
Te Te4 1 0.51482400 0.98553900 0.25000000 1.0
Te Te5 1 0.48517600 0.01446100 0.75000000 1.0
Te Te6 1 0.01482400 0.51446100 0.75000000 1.0
Te Te7 1 0.98517600 0.48553900 0.25000000 1.0
O O8 1 0.15731300 0.06087600 0.25000000 1.0
O O9 1 0.84268700 0.93912400 0.75000000 1.0
O O10 1 0.65731300 0.43912400 0.75000000 1.0
O O11 1 0.34268700 0.56087600 0.25000000 1.0
O O12 1 0.64500100 0.18292000 0.06422300 1.0
O O13 1 0.35499900 0.81708000 0.93577700 1.0
O O14 1 0.14500100 0.31708000 0.93577700 1.0
O O15 1 0.35499900 0.81708000 0.56422300 1.0
O O16 1 0.85499900 0.68292000 0.06422300 1.0
O O17 1 0.64500100 0.18292000 0.43577700 1.0
O O18 1 0.85499900 0.68292000 0.43577700 1.0
O O19 1 0.14500100 0.31708000 0.56422300 1.0
|
[
[
0,
0,
0
],
[
2.633445,
2.9996585,
3.449281085270376e-16
],
[
0,
0,
3.7911445
],
[
2.633445,
2.9996585,
3.7911445000000006
],
[
2.7115213773599995,
5.912560876863,
1.8955722500000005
],
[
2.55536862264,
0.086756123137,
5.68671675
],
[
0.07807637735999981,
3.0864146231369993,
5.68671675
],
[
5.188813622640001,
2.912902376863,
1.8955722500000005
],
[
0.8285502665700001,
0.36521442169199997,
1.89557225
],
[
4.438339733429999,
5.634102578307999,
5.68671675
],
[
3.4619952665700002,
2.634444078308,
5.68671675
],
[
1.8048947334299998,
3.364872921692,
1.8955722500000003
],
[
3.39714931689,
1.09739506564,
0.4869573464470003
],
[
1.8697406831099999,
4.90192193436,
7.095331653553001
],
[
0.7637043168899998,
1.9022634343599998,
7.095331653553
],
[
1.8697406831099999,
4.90192193436,
4.278101846447001
],
[
4.50318568311,
4.09705356564,
0.48695734644700056
],
[
3.39714931689,
1.09739506564,
3.3041871535530007
],
[
4.50318568311,
4.09705356564,
3.3041871535530007
],
[
0.7637043168899998,
1.9022634343599998,
4.278101846447001
]
] |
[
[
5.26689,
0,
3.2250399899806016e-16
],
[
-3.6735221805601504e-16,
5.999317,
3.6735221805601504e-16
],
[
0,
0,
7.582289
]
] |
[
28,
28,
28,
28,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.372127
| 2.5735
| 0.046346
| 62
| 62
|
[
"Ni",
"O",
"Te"
] |
mp-1018177
|
mp-1018177
|
EuC2
|
# generated using pymatgen
data_EuC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28720135
_cell_length_b 4.28720135
_cell_length_c 4.28720135
_cell_angle_alpha 125.57682418
_cell_angle_beta 125.57682418
_cell_angle_gamma 80.58477842
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuC2
_chemical_formula_sum 'Eu1 C2'
_cell_volume 50.27203873
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
C C1 1 0.59753200 0.59753200 0.00000000 1
C C2 1 0.40246800 0.40246800 0.00000000 1
|
# generated using pymatgen
data_EuC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92088400
_cell_length_b 3.92088400
_cell_length_c 6.54016200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuC2
_chemical_formula_sum 'Eu2 C4'
_cell_volume 100.54407745
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1.0
C C2 1 0.50000000 0.50000000 0.90246800 1.0
C C3 1 0.00000000 0.00000000 0.59753200 1.0
C C4 1 0.00000000 0.00000000 0.40246800 1.0
C C5 1 0.50000000 0.50000000 0.09753200 1.0
|
[
[
0,
0,
0
],
[
1.5326904559802255,
2.009415850137443,
-1.3063912872595669
],
[
1.0323444810277094,
1.3534431266829499,
2.0077262210743805
]
] |
[
[
3.4869358833070017,
0,
-1.7929332078799025
],
[
-0.9219009462990666,
3.362858976820393,
-1.7929332083052842
],
[
0,
0,
4.287201350000001
]
] |
[
63,
6,
6
] |
[
1,
1,
1
] | -0.006008
| 0
| 0.041872
| 139
| 139
|
[
"C",
"Eu"
] |
mp-978625
|
mp-978625
|
Sm2MgTl
|
# generated using pymatgen
data_Sm2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44979641
_cell_length_b 5.44979641
_cell_length_c 5.44979641
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2MgTl
_chemical_formula_sum 'Sm2 Mg1 Tl1'
_cell_volume 114.45264626
_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 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sm2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70717600
_cell_length_b 7.70717600
_cell_length_c 7.70717600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2MgTl
_chemical_formula_sum 'Sm8 Mg4 Tl4'
_cell_volume 457.81058417
_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 0.50000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.719662136513235,
3.337305101637897,
8.174694615000002
],
[
1.5732207121710782,
1.1124350338792994,
2.724898205000001
],
[
3.1464414243421572,
2.2248700677585984,
5.449796410000001
],
[
0,
0,
0
]
] |
[
[
4.719662136513234,
0,
2.7248982050000006
],
[
1.5732207121710782,
4.449740135517196,
2.7248982050000006
],
[
0,
0,
5.44979641
]
] |
[
62,
62,
12,
81
] |
[
1,
1,
1
] | -0.25761
| 0
| 0.004539
| 225
| 225
|
[
"Sm",
"Mg",
"Tl"
] |
mp-568728
|
mp-568728
|
Er2CoSi2
|
# generated using pymatgen
data_Er2CoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53542161
_cell_length_b 5.53542161
_cell_length_c 9.90368013
_cell_angle_alpha 63.37385559
_cell_angle_beta 63.37385559
_cell_angle_gamma 43.62683352
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CoSi2
_chemical_formula_sum 'Er4 Co2 Si4'
_cell_volume 183.36245998
_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 0.99840500 0.99840500 0.32908800 1
Er Er1 1 0.18690200 0.18690200 0.89140800 1
Er Er2 1 0.00159500 0.00159500 0.67091200 1
Er Er3 1 0.81309800 0.81309800 0.10859200 1
Co Co4 1 0.27373000 0.27373000 0.37263200 1
Co Co5 1 0.72627000 0.72627000 0.62736800 1
Si Si6 1 0.50773700 0.50773700 0.12443900 1
Si Si7 1 0.49226300 0.49226300 0.87556100 1
Si Si8 1 0.35061000 0.35061000 0.56553600 1
Si Si9 1 0.64939000 0.64939000 0.43446400 1
|
# generated using pymatgen
data_Er2CoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27815800
_cell_length_b 4.11376200
_cell_length_c 9.90368013
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.86393086
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CoSi2
_chemical_formula_sum 'Er8 Co4 Si8'
_cell_volume 366.72491987
_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 0.49840500 0.50000000 0.67091200 1.0
Er Er1 1 0.18690200 0.00000000 0.10859200 1.0
Er Er2 1 0.50159500 0.50000000 0.32908800 1.0
Er Er3 1 0.81309800 0.00000000 0.89140800 1.0
Er Er4 1 0.99840500 0.00000000 0.67091200 1.0
Er Er5 1 0.68690200 0.50000000 0.10859200 1.0
Er Er6 1 0.00159500 0.00000000 0.32908800 1.0
Er Er7 1 0.31309800 0.50000000 0.89140800 1.0
Co Co8 1 0.77373000 0.50000000 0.62736800 1.0
Co Co9 1 0.22627000 0.50000000 0.37263200 1.0
Co Co10 1 0.27373000 0.00000000 0.62736800 1.0
Co Co11 1 0.72627000 0.00000000 0.37263200 1.0
Si Si12 1 0.50773700 0.00000000 0.87556100 1.0
Si Si13 1 0.49226300 0.00000000 0.12443900 1.0
Si Si14 1 0.35061000 0.00000000 0.43446400 1.0
Si Si15 1 0.64939000 0.00000000 0.56553600 1.0
Si Si16 1 0.00773700 0.50000000 0.87556100 1.0
Si Si17 1 0.99226300 0.50000000 0.12443900 1.0
Si Si18 1 0.85061000 0.50000000 0.43446400 1.0
Si Si19 1 0.14939000 0.50000000 0.56553600 1.0
|
[
[
5.312766356339627,
3.461311814281644,
4.341605142172924
],
[
2.182873313661984,
3.772916243227851,
8.629716822681367
],
[
0.6427204412486591,
1.6733885934929127,
6.208591438539696
],
[
3.772613483926301,
1.3617841645467046,
1.920479758031252
],
[
1.251746093184468,
0.4103036401844492,
3.6382987871241794
],
[
4.703740704403818,
4.7243967675901075,
6.911897793588441
],
[
3.711805922629522,
4.4162890696215955,
2.1771080748432405
],
[
2.243680874958764,
0.7184113381529613,
8.37308850586938
],
[
2.8351695105614763,
3.764988265798247,
5.876807949125796
],
[
3.120317287026809,
1.3697121419763096,
4.673388631586825
]
] |
[
[
4.002925643955709,
0,
0.948485145696579
],
[
1.9525611536325773,
5.134700407774557,
0.6806240255675756
],
[
0,
0,
8.921087409448464
]
] |
[
68,
68,
68,
68,
27,
27,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.752967
| 0
| 0.001665
| 12
| 12
|
[
"Co",
"Er",
"Si"
] |
mp-29577
|
mp-29577
|
CsBrO4
|
# generated using pymatgen
data_CsBrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64300606
_cell_length_b 8.64300606
_cell_length_c 8.64300606
_cell_angle_alpha 140.27635094
_cell_angle_beta 140.27635094
_cell_angle_gamma 57.43393866
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBrO4
_chemical_formula_sum 'Cs2 Br2 O8'
_cell_volume 261.44629833
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Cs Cs1 1 0.75000000 0.25000000 0.50000000 1
Br Br2 1 0.50000000 0.50000000 0.00000000 1
Br Br3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.56169100 0.32984900 0.76815800 1
O O5 1 0.07984900 0.81169100 0.26815800 1
O O6 1 0.54353300 0.81169100 0.73184200 1
O O7 1 0.56169100 0.79353300 0.23184200 1
O O8 1 0.18830900 0.45646700 0.26815800 1
O O9 1 0.20646700 0.43830900 0.76815800 1
O O10 1 0.67015100 0.43830900 0.23184200 1
O O11 1 0.18830900 0.92015100 0.73184200 1
|
# generated using pymatgen
data_CsBrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87297400
_cell_length_b 5.87297400
_cell_length_c 15.15989999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBrO4
_chemical_formula_sum 'Cs4 Br4 O16'
_cell_volume 522.89259608
_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 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.50000000 0.00000000 0.75000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs3 1 0.00000000 0.50000000 0.25000000 1.0
Br Br4 1 0.50000000 0.50000000 0.00000000 1.0
Br Br5 1 0.00000000 0.50000000 0.75000000 1.0
Br Br6 1 0.00000000 0.00000000 0.50000000 1.0
Br Br7 1 0.50000000 0.00000000 0.25000000 1.0
O O8 1 0.50000000 0.26815800 0.93830900 1.0
O O9 1 0.76815800 0.50000000 0.68830900 1.0
O O10 1 0.23184200 0.50000000 0.68830900 1.0
O O11 1 0.50000000 0.73184200 0.93830900 1.0
O O12 1 0.00000000 0.26815800 0.81169100 1.0
O O13 1 0.76815800 0.00000000 0.56169100 1.0
O O14 1 0.23184200 0.00000000 0.56169100 1.0
O O15 1 0.00000000 0.73184200 0.81169100 1.0
O O16 1 0.00000000 0.76815800 0.43830900 1.0
O O17 1 0.26815800 0.00000000 0.18830900 1.0
O O18 1 0.73184200 0.00000000 0.18830900 1.0
O O19 1 0.00000000 0.23184200 0.43830900 1.0
O O20 1 0.50000000 0.76815800 0.31169100 1.0
O O21 1 0.26815800 0.50000000 0.06169100 1.0
O O22 1 0.73184200 0.50000000 0.06169100 1.0
O O23 1 0.50000000 0.23184200 0.31169100 1.0
|
[
[
0,
0,
0
],
[
3.9625120643120253,
1.3690963667623977,
2.326142657664631
],
[
2.4014056984191394,
2.738192733524795,
6.647645687699926
],
[
0.8402993325262547,
4.107289100287193,
2.3261426577352218
],
[
2.530582592071704,
4.345692588824263,
-1.6377688914787076
],
[
-0.1440171736869615,
4.445132796134949,
3.6089508174261744
],
[
2.417196314504172,
4.445132796134949,
2.683734138523855
],
[
2.8648092805312766,
1.8063802699208398,
-0.712552212641854
],
[
0.3768957504141184,
5.039101563891148,
1.043334498077003
],
[
0.8245087164412229,
2.4003490376770396,
6.290054206911294
],
[
3.3857222046323563,
2.4003490376770387,
5.364837528008974
],
[
0.7111224388736912,
2.4997892449877246,
1.968551176913858
]
] |
[
[
5.52361843020491,
0,
-1.995360372370664
],
[
-0.7208070333666301,
5.476385467049591,
-1.9953603722294815
],
[
0,
0,
8.64300606
]
] |
[
55,
55,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.857793
| 3.1454
| 0.026782
| 141
| 141
|
[
"Br",
"Cs",
"O"
] |
mp-504751
|
mp-504751
|
AsHPbO4
|
# generated using pymatgen
data_AsHPbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79012200
_cell_length_b 4.97294500
_cell_length_c 5.93595298
_cell_angle_alpha 84.89816231
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsHPbO4
_chemical_formula_sum 'As2 H2 Pb2 O8'
_cell_volume 199.64465438
_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
As As0 1 0.20806600 0.50000000 0.75000000 1
As As1 1 0.79193400 0.50000000 0.25000000 1
H H2 1 0.50000000 0.50000000 0.50000000 1
H H3 1 0.50000000 0.50000000 0.00000000 1
Pb Pb4 1 0.79690800 0.00000000 0.75000000 1
Pb Pb5 1 0.20309200 0.00000000 0.25000000 1
O O6 1 0.35815600 0.36027700 0.55406900 1
O O7 1 0.35815600 0.63972300 0.94593100 1
O O8 1 0.64184400 0.63972300 0.44593100 1
O O9 1 0.64184400 0.36027700 0.05406900 1
O O10 1 0.07028400 0.24817900 0.89041800 1
O O11 1 0.07028400 0.75182100 0.60958200 1
O O12 1 0.92971600 0.75182100 0.10958200 1
O O13 1 0.92971600 0.24817900 0.39041800 1
|
# generated using pymatgen
data_AsHPbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97294500
_cell_length_b 6.79012200
_cell_length_c 5.93595298
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.10183769
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsHPbO4
_chemical_formula_sum 'As2 H2 Pb2 O8'
_cell_volume 199.64465448
_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
As As0 1 0.50000000 0.79193400 0.75000000 1.0
As As1 1 0.50000000 0.20806600 0.25000000 1.0
H H2 1 0.50000000 0.50000000 0.50000000 1.0
H H3 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb4 1 0.00000000 0.20309200 0.75000000 1.0
Pb Pb5 1 0.00000000 0.79690800 0.25000000 1.0
O O6 1 0.63972300 0.64184400 0.55406900 1.0
O O7 1 0.36027700 0.64184400 0.94593100 1.0
O O8 1 0.36027700 0.35815600 0.44593100 1.0
O O9 1 0.63972300 0.35815600 0.05406900 1.0
O O10 1 0.75182100 0.92971600 0.89041800 1.0
O O11 1 0.24817900 0.92971600 0.60958200 1.0
O O12 1 0.24817900 0.07028400 0.10958200 1.0
O O13 1 0.75182100 0.07028400 0.39041800 1.0
|
[
[
2.0905759995480127,
4.4343270022195584,
5.3773284759480005
],
[
2.3545069998493378,
1.4781090007398525,
1.4127935240520002
],
[
2.222541499698675,
2.956218001479705,
3.3950610000000006
],
[
1.9586104993973503,
5.91243600295941,
3.3950610000000006
],
[
-0.3958965004519873,
4.434327002219558,
1.3790194572240007
],
[
-0.13196550015066244,
1.4781090007398525,
5.411102542776
],
[
2.888835323423091,
3.2758975037237175,
4.358199064968001
],
[
1.292316675672935,
5.592756500715398,
4.358199064968001
],
[
1.5562476759742596,
2.6365384992356926,
2.4319229350320004
],
[
3.1527663237244155,
0.31967950224401237,
2.4319229350320004
],
[
3.2687466559923894,
5.264539440883113,
6.312885065352001
],
[
0.9124053431036353,
3.604114563556003,
6.312885065352001
],
[
1.1763363434049603,
0.6478965620762981,
0.477236934648001
],
[
3.5326776562937146,
2.308321439403407,
0.4772369346480012
]
] |
[
[
4.972945,
0,
3.045050588292917e-16
],
[
-0.5278620006026498,
5.91243600295941,
3.6347229084230963e-16
],
[
0,
0,
6.790122
]
] |
[
33,
33,
1,
1,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.643446
| 3.1424
| 0.004743
| 13
| 13
|
[
"As",
"H",
"O",
"Pb"
] |
mp-1111200
|
mp-1111200
|
K2TlAsI6
|
# generated using pymatgen
data_K2TlAsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68891116
_cell_length_b 8.68891116
_cell_length_c 8.68891116
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TlAsI6
_chemical_formula_sum 'K2 Tl1 As1 I6'
_cell_volume 463.85375006
_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
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.76596800 0.23403200 0.23403200 1
I I5 1 0.23403200 0.23403200 0.76596800 1
I I6 1 0.23403200 0.76596800 0.76596800 1
I I7 1 0.23403200 0.76596800 0.23403200 1
I I8 1 0.76596800 0.23403200 0.76596800 1
I I9 1 0.76596800 0.76596800 0.23403200 1
|
# generated using pymatgen
data_K2TlAsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.28797600
_cell_length_b 12.28797600
_cell_length_c 12.28797600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TlAsI6
_chemical_formula_sum 'K8 Tl4 As4 I24'
_cell_volume 1855.41500240
_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
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
As As12 1 0.00000000 0.00000000 0.00000000 1.0
As As13 1 0.00000000 0.50000000 0.50000000 1.0
As As14 1 0.50000000 0.00000000 0.50000000 1.0
As As15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.23403200 0.00000000 1.0
I I17 1 0.73403200 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.76596800 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.73403200 1.0
I I20 1 0.00000000 0.50000000 0.26596800 1.0
I I21 1 0.76596800 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.73403200 0.50000000 1.0
I I23 1 0.73403200 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.26596800 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.23403200 1.0
I I26 1 0.00000000 0.00000000 0.76596800 1.0
I I27 1 0.76596800 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.23403200 0.50000000 1.0
I I29 1 0.23403200 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.76596800 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.23403200 1.0
I I32 1 0.50000000 0.50000000 0.76596800 1.0
I I33 1 0.26596800 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.73403200 0.00000000 1.0
I I35 1 0.23403200 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.26596800 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.73403200 1.0
I I38 1 0.50000000 0.00000000 0.26596800 1.0
I I39 1 0.26596800 0.50000000 0.00000000 1.0
|
[
[
2.5082725985953718,
1.7736165635311913,
4.344455580000002
],
[
7.524817795786116,
5.3208496905935725,
13.033366740000002
],
[
5.0165451971907435,
3.5472331270623827,
8.688911160000002
],
[
0,
0,
0
],
[
3.682304704184316,
5.434134127739436,
6.377938836597121
],
[
2.348064211177888,
1.6603321263853263,
8.68891116
],
[
6.350785690197171,
1.6603321263853257,
10.99988348340288
],
[
3.682304704184316,
5.434134127739435,
10.999883483402881
],
[
6.350785690197171,
1.6603321263853263,
6.377938836597121
],
[
7.685026183203597,
5.434134127739437,
8.688911160000002
]
] |
[
[
7.524817795786115,
0,
4.344455580000001
],
[
2.5082725985953718,
7.094466254124762,
4.344455580000001
],
[
0,
0,
8.68891116
]
] |
[
19,
19,
81,
33,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.96539
| 0.8538
| 0.073433
| 225
| 225
|
[
"As",
"I",
"K",
"Tl"
] |
mp-555792
|
mp-555792
|
Na(OsO3)2
|
# generated using pymatgen
data_Na(OsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20794247
_cell_length_b 7.20794247
_cell_length_c 7.20794247
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(OsO3)2
_chemical_formula_sum 'Na2 Os4 O12'
_cell_volume 264.80058332
_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 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.25000000 0.25000000 0.25000000 1
Os Os2 1 0.62500000 0.12500000 0.62500000 1
Os Os3 1 0.12500000 0.62500000 0.62500000 1
Os Os4 1 0.62500000 0.62500000 0.12500000 1
Os Os5 1 0.62500000 0.62500000 0.62500000 1
O O6 1 0.69157400 0.30842600 0.30842600 1
O O7 1 0.30842600 0.69157400 0.69157400 1
O O8 1 0.30842600 0.30842600 0.69157400 1
O O9 1 0.30842600 0.69157400 0.30842600 1
O O10 1 0.94157400 0.55842600 0.55842600 1
O O11 1 0.55842600 0.94157400 0.55842600 1
O O12 1 0.69157400 0.69157400 0.30842600 1
O O13 1 0.55842600 0.94157400 0.94157400 1
O O14 1 0.55842600 0.55842600 0.94157400 1
O O15 1 0.94157400 0.55842600 0.94157400 1
O O16 1 0.69157400 0.30842600 0.69157400 1
O O17 1 0.94157400 0.94157400 0.55842600 1
|
# generated using pymatgen
data_Na(OsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19357000
_cell_length_b 10.19357000
_cell_length_c 10.19357000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(OsO3)2
_chemical_formula_sum 'Na8 Os16 O48'
_cell_volume 1059.20233263
_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
Na Na0 1 0.50000000 0.00000000 0.00000000 1.0
Na Na1 1 0.25000000 0.25000000 0.75000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.25000000 0.75000000 0.25000000 1.0
Na Na4 1 0.00000000 0.00000000 0.50000000 1.0
Na Na5 1 0.75000000 0.25000000 0.25000000 1.0
Na Na6 1 0.00000000 0.50000000 0.00000000 1.0
Na Na7 1 0.75000000 0.75000000 0.75000000 1.0
Os Os8 1 0.37500000 0.37500000 0.12500000 1.0
Os Os9 1 0.37500000 0.62500000 0.87500000 1.0
Os Os10 1 0.12500000 0.87500000 0.87500000 1.0
Os Os11 1 0.12500000 0.12500000 0.12500000 1.0
Os Os12 1 0.37500000 0.87500000 0.62500000 1.0
Os Os13 1 0.37500000 0.12500000 0.37500000 1.0
Os Os14 1 0.12500000 0.37500000 0.37500000 1.0
Os Os15 1 0.12500000 0.62500000 0.62500000 1.0
Os Os16 1 0.87500000 0.37500000 0.62500000 1.0
Os Os17 1 0.87500000 0.62500000 0.37500000 1.0
Os Os18 1 0.62500000 0.87500000 0.37500000 1.0
Os Os19 1 0.62500000 0.12500000 0.62500000 1.0
Os Os20 1 0.87500000 0.87500000 0.12500000 1.0
Os Os21 1 0.87500000 0.12500000 0.87500000 1.0
Os Os22 1 0.62500000 0.37500000 0.87500000 1.0
Os Os23 1 0.62500000 0.62500000 0.12500000 1.0
O O24 1 0.50000000 0.30842600 0.00000000 1.0
O O25 1 0.50000000 0.69157400 0.00000000 1.0
O O26 1 0.30842600 0.50000000 0.00000000 1.0
O O27 1 0.50000000 0.50000000 0.80842600 1.0
O O28 1 0.25000000 0.05842600 0.25000000 1.0
O O29 1 0.25000000 0.25000000 0.05842600 1.0
O O30 1 0.19157400 0.00000000 0.00000000 1.0
O O31 1 0.25000000 0.44157400 0.25000000 1.0
O O32 1 0.05842600 0.25000000 0.25000000 1.0
O O33 1 0.25000000 0.25000000 0.44157400 1.0
O O34 1 0.50000000 0.50000000 0.19157400 1.0
O O35 1 0.44157400 0.25000000 0.25000000 1.0
O O36 1 0.50000000 0.80842600 0.50000000 1.0
O O37 1 0.50000000 0.19157400 0.50000000 1.0
O O38 1 0.30842600 0.00000000 0.50000000 1.0
O O39 1 0.50000000 0.00000000 0.30842600 1.0
O O40 1 0.25000000 0.55842600 0.75000000 1.0
O O41 1 0.25000000 0.75000000 0.55842600 1.0
O O42 1 0.19157400 0.50000000 0.50000000 1.0
O O43 1 0.25000000 0.94157400 0.75000000 1.0
O O44 1 0.05842600 0.75000000 0.75000000 1.0
O O45 1 0.25000000 0.75000000 0.94157400 1.0
O O46 1 0.50000000 0.00000000 0.69157400 1.0
O O47 1 0.44157400 0.75000000 0.75000000 1.0
O O48 1 0.00000000 0.30842600 0.50000000 1.0
O O49 1 0.00000000 0.69157400 0.50000000 1.0
O O50 1 0.80842600 0.50000000 0.50000000 1.0
O O51 1 0.00000000 0.50000000 0.30842600 1.0
O O52 1 0.75000000 0.05842600 0.75000000 1.0
O O53 1 0.75000000 0.25000000 0.55842600 1.0
O O54 1 0.69157400 0.00000000 0.50000000 1.0
O O55 1 0.75000000 0.44157400 0.75000000 1.0
O O56 1 0.55842600 0.25000000 0.75000000 1.0
O O57 1 0.75000000 0.25000000 0.94157400 1.0
O O58 1 0.00000000 0.50000000 0.69157400 1.0
O O59 1 0.94157400 0.25000000 0.75000000 1.0
O O60 1 0.00000000 0.80842600 0.00000000 1.0
O O61 1 0.00000000 0.19157400 0.00000000 1.0
O O62 1 0.80842600 0.00000000 0.00000000 1.0
O O63 1 0.00000000 0.00000000 0.80842600 1.0
O O64 1 0.75000000 0.55842600 0.25000000 1.0
O O65 1 0.75000000 0.75000000 0.05842600 1.0
O O66 1 0.69157400 0.50000000 0.00000000 1.0
O O67 1 0.75000000 0.94157400 0.25000000 1.0
O O68 1 0.55842600 0.75000000 0.25000000 1.0
O O69 1 0.75000000 0.75000000 0.44157400 1.0
O O70 1 0.00000000 0.00000000 0.19157400 1.0
O O71 1 0.94157400 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
6.242261288036754,
4.41394528670906,
10.811913705
],
[
3.1211306440183764,
2.2069726433545296,
5.405956852499999
],
[
3.121130644018377,
2.20697264335453,
9.0099280875
],
[
4.161507525357836,
5.149602834493904,
7.207942470000001
],
[
6.242261288036754,
2.20697264335453,
7.207942470000002
],
[
3.364270882694933,
4.070093063614042,
5.8270880992522205
],
[
4.958744168020739,
1.8151673186647046,
8.588796840747781
],
[
2.567034240032032,
1.8151673186647042,
7.207942470000001
],
[
3.364270882694933,
4.070093063614042,
8.588796840747781
],
[
1.2835171200160154,
2.5987779680443563,
2.223116864252221
],
[
1.2835171200160154,
2.5987779680443563,
4.984825605747781
],
[
5.75598081068364,
4.070093063614042,
7.207942470000002
],
[
2.877990405341818,
0.34385222309501795,
4.98482560574778
],
[
0.48628047735311297,
0.34385222309501795,
3.603971234999999
],
[
2.877990405341818,
0.34385222309501795,
2.22311686425222
],
[
4.958744168020739,
1.8151673186647046,
5.827088099252221
],
[
3.6752270480047198,
2.5987779680443555,
3.603971235000001
]
] |
[
[
6.242261288036754,
0,
3.603971235000001
],
[
2.080753762678918,
5.885260382278747,
3.6039712350000004
],
[
0,
0,
7.207942469999999
]
] |
[
11,
11,
76,
76,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.544653
| 0
| 0.022907
| 227
| 227
|
[
"Na",
"O",
"Os"
] |
mp-1188123
|
mp-1188123
|
Yb2In5Au3
|
# generated using pymatgen
data_Yb2In5Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82049700
_cell_length_b 8.23548600
_cell_length_c 15.17508973
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.23161063
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2In5Au3
_chemical_formula_sum 'Yb4 In10 Au6'
_cell_volume 473.66567368
_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 0.82494600 0.28491900 0.64989100 1
Yb Yb1 1 0.17505400 0.78491900 0.35010900 1
Yb Yb2 1 0.52534500 0.19719400 0.05069000 1
Yb Yb3 1 0.47465500 0.69719400 0.94931000 1
In In4 1 0.12135500 0.25262300 0.24271000 1
In In5 1 0.87864500 0.75262300 0.75729000 1
In In6 1 0.70441600 0.07848500 0.40883200 1
In In7 1 0.29558400 0.57848500 0.59116800 1
In In8 1 0.40067100 0.08957100 0.80134200 1
In In9 1 0.59932900 0.58957100 0.19865800 1
In In10 1 0.05168900 0.86867800 0.10337800 1
In In11 1 0.94831100 0.36867800 0.89662200 1
In In12 1 0.70146300 0.48382100 0.40292600 1
In In13 1 0.29853700 0.98382100 0.59707400 1
Au Au14 1 0.96455700 0.99680800 0.92911300 1
Au Au15 1 0.03544300 0.49680800 0.07088700 1
Au Au16 1 0.24307600 0.28347000 0.48615300 1
Au Au17 1 0.75692400 0.78347000 0.51384700 1
Au Au18 1 0.61327200 0.97839300 0.22654500 1
Au Au19 1 0.38672800 0.47839300 0.77345500 1
|
# generated using pymatgen
data_Yb2In5Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82049700
_cell_length_b 30.10875601
_cell_length_c 8.23548600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2In5Au3
_chemical_formula_sum 'Yb8 In20 Au12'
_cell_volume 947.33134758
_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
Yb Yb0 1 0.00000000 0.17505400 0.28491900 1.0
Yb Yb1 1 0.50000000 0.32494600 0.78491900 1.0
Yb Yb2 1 0.00000000 0.47465450 0.19719400 1.0
Yb Yb3 1 0.50000000 0.02534550 0.69719400 1.0
Yb Yb4 1 0.50000000 0.67505400 0.28491900 1.0
Yb Yb5 1 0.00000000 0.82494600 0.78491900 1.0
Yb Yb6 1 0.50000000 0.97465450 0.19719400 1.0
Yb Yb7 1 0.00000000 0.52534550 0.69719400 1.0
In In8 1 0.50000000 0.37864450 0.25262300 1.0
In In9 1 0.00000000 0.12135550 0.75262300 1.0
In In10 1 0.00000000 0.29558350 0.07848500 1.0
In In11 1 0.50000000 0.20441650 0.57848500 1.0
In In12 1 0.50000000 0.09932850 0.08957100 1.0
In In13 1 0.00000000 0.40067150 0.58957100 1.0
In In14 1 0.50000000 0.44831050 0.86867800 1.0
In In15 1 0.00000000 0.05168950 0.36867800 1.0
In In16 1 0.00000000 0.29853650 0.48382100 1.0
In In17 1 0.50000000 0.20146350 0.98382100 1.0
In In18 1 0.00000000 0.87864450 0.25262300 1.0
In In19 1 0.50000000 0.62135550 0.75262300 1.0
In In20 1 0.50000000 0.79558350 0.07848500 1.0
In In21 1 0.00000000 0.70441650 0.57848500 1.0
In In22 1 0.00000000 0.59932850 0.08957100 1.0
In In23 1 0.50000000 0.90067150 0.58957100 1.0
In In24 1 0.00000000 0.94831050 0.86867800 1.0
In In25 1 0.50000000 0.55168950 0.36867800 1.0
In In26 1 0.50000000 0.79853650 0.48382100 1.0
In In27 1 0.00000000 0.70146350 0.98382100 1.0
Au Au28 1 0.00000000 0.03544300 0.99680800 1.0
Au Au29 1 0.50000000 0.46455700 0.49680800 1.0
Au Au30 1 0.50000000 0.25692300 0.28347000 1.0
Au Au31 1 0.00000000 0.24307700 0.78347000 1.0
Au Au32 1 0.00000000 0.38672700 0.97839300 1.0
Au Au33 1 0.50000000 0.11327300 0.47839300 1.0
Au Au34 1 0.50000000 0.53544300 0.99680800 1.0
Au Au35 1 0.00000000 0.96455700 0.49680800 1.0
Au Au36 1 0.00000000 0.75692300 0.28347000 1.0
Au Au37 1 0.50000000 0.74307700 0.78347000 1.0
Au Au38 1 0.50000000 0.88672700 0.97839300 1.0
Au Au39 1 0.00000000 0.61327300 0.47839300 1.0
|
[
[
3.126633184532531,
2.346446435634,
9.465415967736329
],
[
0.6634733006586581,
6.464189435634,
5.228747408316745
],
[
1.9911134914627653,
1.623988426284,
0.5165730429994522
],
[
1.7989929937284237,
5.741731426284,
14.177590333053622
],
[
0.45994837251037674,
2.080473179778,
3.624783210685071
],
[
3.3301581126808126,
6.198216179778,
11.069380165368004
],
[
2.6698116498724374,
0.6463621187099999,
5.865290065953482
],
[
1.1202948353187525,
4.76410511871,
8.828873310099592
],
[
1.518585755528039,
0.737660716506,
11.96774351125539
],
[
2.27152072966315,
4.855403716505999,
2.7264198647976827
],
[
0.19590681411304695,
7.153985507508,
1.5439118237987777
],
[
3.594199671078142,
3.036242507508,
13.150251552254296
],
[
2.658619465421667,
3.984501072006,
5.777086161531307
],
[
1.1314870197695217,
8.102244072006,
8.917077214521766
],
[
3.655773741036558,
8.209198328688,
13.635492263125505
],
[
0.1343327441546311,
4.091455328688,
1.0586711129275694
],
[
0.9212839239943335,
2.33451321642,
7.260513743096687
],
[
2.868822561196856,
6.4522562164199995,
7.433649632956388
],
[
2.324366184386171,
8.057541853998,
3.142902035945111
],
[
1.4657403008050183,
3.939798853998,
11.551261340107963
]
] |
[
[
3.7901064851911896,
0,
-0.48092635394692623
],
[
-5.042780784661419e-16,
8.235486,
5.042780784661419e-16
],
[
0,
0,
15.17508973
]
] |
[
70,
70,
70,
70,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.475255
| 0
| 0.035629
| 36
| 36
|
[
"Au",
"In",
"Yb"
] |
mp-1206148
|
mp-1206148
|
Rb3DyF6
|
# generated using pymatgen
data_Rb3DyF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00893762
_cell_length_b 7.00893762
_cell_length_c 7.00893762
_cell_angle_alpha 117.85999989
_cell_angle_beta 117.85999989
_cell_angle_gamma 93.74836031
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3DyF6
_chemical_formula_sum 'Rb3 Dy1 F6'
_cell_volume 250.76256851
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.50000000 1
Rb Rb1 1 0.25000000 0.75000000 0.50000000 1
Rb Rb2 1 0.50000000 0.50000000 0.00000000 1
Dy Dy3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.00000000 0.30147000 0.30147000 1
F F5 1 0.00000000 0.69853000 0.69853000 1
F F6 1 0.30147000 0.00000000 0.30147000 1
F F7 1 0.69853000 0.00000000 0.69853000 1
F F8 1 0.22942700 0.22942700 0.00000000 1
F F9 1 0.77057300 0.77057300 0.00000000 1
|
# generated using pymatgen
data_Rb3DyF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23441400
_cell_length_b 7.23441400
_cell_length_c 9.58265800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3DyF6
_chemical_formula_sum 'Rb6 Dy2 F12'
_cell_volume 501.52513720
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.25000000 1.0
Rb Rb1 1 0.50000000 0.00000000 0.25000000 1.0
Rb Rb2 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb3 1 0.50000000 0.00000000 0.75000000 1.0
Rb Rb4 1 0.00000000 0.50000000 0.75000000 1.0
Rb Rb5 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy6 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.00000000 0.30147000 0.00000000 1.0
F F9 1 0.00000000 0.69853000 0.00000000 1.0
F F10 1 0.30147000 0.00000000 0.00000000 1.0
F F11 1 0.69853000 0.00000000 0.00000000 1.0
F F12 1 0.00000000 0.00000000 0.77057300 1.0
F F13 1 0.00000000 0.00000000 0.22942700 1.0
F F14 1 0.50000000 0.80147000 0.50000000 1.0
F F15 1 0.50000000 0.19853000 0.50000000 1.0
F F16 1 0.80147000 0.50000000 0.50000000 1.0
F F17 1 0.19853000 0.50000000 0.50000000 1.0
F F18 1 0.50000000 0.50000000 0.27057300 1.0
F F19 1 0.50000000 0.50000000 0.72942700 1.0
|
[
[
0.13804029731139955,
4.330340807079277,
-0.2291031501688187
],
[
2.1115288739597418,
1.443446935693092,
3.504468810080586
],
[
-1.9734885766483414,
2.8868938713861847,
3.2753656597505962
],
[
0,
0,
0
],
[
0.38149635080367883,
5.7737877427723685,
2.149805721006792
],
[
-2.078904332829221,
5.7737877427723685,
0.6673536384061689
],
[
1.57139155320803,
4.033163951958782,
4.400925598719567
],
[
0.6781776180631106,
1.7406237908135858,
5.883377681192201
],
[
-0.9055431273493981,
1.3246628004610363,
1.5029146344392
],
[
3.1551122986205398,
4.449124942311332,
1.772451025472567
]
] |
[
[
6.196546324567825,
0,
-3.2753656595894256
],
[
-3.9469771532966837,
5.773787742772369,
-0.4582063004988071
],
[
0,
0,
7.00893762
]
] |
[
37,
37,
37,
66,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.500648
| 5.1665
| 0.036831
| 139
| 139
|
[
"Dy",
"F",
"Rb"
] |
mp-30885
|
mp-30885
|
YZn5
|
# generated using pymatgen
data_YZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31595965
_cell_length_b 5.31595965
_cell_length_c 4.22825900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999563
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZn5
_chemical_formula_sum 'Y1 Zn5'
_cell_volume 103.47980086
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1
Zn Zn2 1 0.33333300 0.66666700 0.00000000 1
Zn Zn3 1 0.66666700 0.33333300 0.00000000 1
Zn Zn4 1 0.50000000 0.00000000 0.50000000 1
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_YZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31595965
_cell_length_b 5.31595965
_cell_length_c 4.22825900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZn5
_chemical_formula_sum 'Y1 Zn5'
_cell_volume 103.47979634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.33333333 0.66666667 0.00000000 1.0
Zn Zn3 1 0.66666667 0.33333333 0.00000000 1.0
Zn Zn4 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.114129500000002,
4.603756305119503,
-3.511325741278881e-7
],
[
1.1750531524845411e-15,
3.069170870079669,
-2.3408838307233504e-7
],
[
4.228259000000001,
1.5345854350398345,
2.657979707955809
],
[
2.114129500000001,
2.3018781525597514,
1.3289897369337131
],
[
2.114129500000001,
2.3018781525597514,
-1.3289900880662864
]
] |
[
[
4.228259,
0,
2.5890619251579945e-16
],
[
1.7625797287268114e-15,
4.603756305119503,
-2.657980176132574
],
[
0,
0,
5.31595965
]
] |
[
39,
30,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.295677
| 0
| 0.00983
| 191
| 191
|
[
"Y",
"Zn"
] |
mp-567997
|
mp-567997
|
Sm3(CoGe2)2
|
# generated using pymatgen
data_Sm3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85940680
_cell_length_b 5.85940680
_cell_length_c 8.15062386
_cell_angle_alpha 73.49893543
_cell_angle_beta 73.49893543
_cell_angle_gamma 41.88598795
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3(CoGe2)2
_chemical_formula_sum 'Sm3 Co2 Ge4'
_cell_volume 177.98057682
_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 0.61903100 0.61903100 0.30773100 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
Sm Sm2 1 0.38096900 0.38096900 0.69226900 1
Co Co3 1 0.30496200 0.30496200 0.37259800 1
Co Co4 1 0.69503800 0.69503800 0.62740200 1
Ge Ge5 1 0.71129300 0.71129300 0.91737500 1
Ge Ge6 1 0.10460200 0.10460200 0.60141000 1
Ge Ge7 1 0.28870700 0.28870700 0.08262500 1
Ge Ge8 1 0.89539800 0.89539800 0.39859000 1
|
# generated using pymatgen
data_Sm3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94462799
_cell_length_b 4.18876000
_cell_length_c 8.15062386
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.70551125
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3(CoGe2)2
_chemical_formula_sum 'Sm6 Co4 Ge8'
_cell_volume 355.96115312
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.61903100 0.00000000 0.69226900 1.0
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm2 1 0.88096900 0.50000000 0.30773100 1.0
Sm Sm3 1 0.11903100 0.50000000 0.69226900 1.0
Sm Sm4 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm5 1 0.38096900 0.00000000 0.30773100 1.0
Co Co6 1 0.80496200 0.50000000 0.62740200 1.0
Co Co7 1 0.69503800 0.00000000 0.37259800 1.0
Co Co8 1 0.30496200 0.00000000 0.62740200 1.0
Co Co9 1 0.19503800 0.50000000 0.37259800 1.0
Ge Ge10 1 0.71129300 0.00000000 0.08262500 1.0
Ge Ge11 1 0.60460200 0.50000000 0.39859000 1.0
Ge Ge12 1 0.78870700 0.50000000 0.91737500 1.0
Ge Ge13 1 0.89539800 0.00000000 0.60141000 1.0
Ge Ge14 1 0.21129300 0.50000000 0.08262500 1.0
Ge Ge15 1 0.10460200 0.00000000 0.39859000 1.0
Ge Ge16 1 0.28870700 0.00000000 0.91737500 1.0
Ge Ge17 1 0.39539800 0.50000000 0.60141000 1.0
|
[
[
-3.0623099916534687e-16,
3.9720610423945497,
1.2401322547873992
],
[
0,
0,
0
],
[
2.094379998418879,
1.2410416541431604,
5.24622577744937
],
[
2.094379998418879,
2.033506247454644,
2.38771599195771
],
[
-7.337434102785625e-16,
3.179596449083066,
4.098642040279059
],
[
1.7266049199011092e-16,
3.010118480418626,
6.516208174895421
],
[
2.0943799984188787,
4.122500760011236,
3.585771936110748
],
[
2.094379998418879,
2.202984216119085,
-0.029850142658652552
],
[
-5.359347486838896e-16,
1.090601936526475,
2.900586096126021
]
] |
[
[
4.188759996837758,
0,
2.564875761261919e-16
],
[
-2.0943799984188796,
5.21310269653771,
-1.664265827763231
],
[
0,
0,
8.15062386
]
] |
[
62,
62,
62,
27,
27,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.699372
| 0
| 0.022177
| 12
| 12
|
[
"Co",
"Ge",
"Sm"
] |
mp-22625
|
mp-22625
|
Cr2CuTe4
|
# generated using pymatgen
data_Cr2CuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91707582
_cell_length_b 7.91707582
_cell_length_c 7.91707582
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CuTe4
_chemical_formula_sum 'Cr4 Cu2 Te8'
_cell_volume 350.89680557
_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 0.12500000 0.62500000 0.12500000 1
Cr Cr1 1 0.12500000 0.12500000 0.62500000 1
Cr Cr2 1 0.62500000 0.12500000 0.12500000 1
Cr Cr3 1 0.12500000 0.12500000 0.12500000 1
Cu Cu4 1 0.75000000 0.75000000 0.75000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
Te Te6 1 0.36786400 0.89640800 0.36786400 1
Te Te7 1 0.88213600 0.88213600 0.35359200 1
Te Te8 1 0.35359200 0.88213600 0.88213600 1
Te Te9 1 0.88213600 0.88213600 0.88213600 1
Te Te10 1 0.89640800 0.36786400 0.36786400 1
Te Te11 1 0.36786400 0.36786400 0.36786400 1
Te Te12 1 0.36786400 0.36786400 0.89640800 1
Te Te13 1 0.88213600 0.35359200 0.88213600 1
|
# generated using pymatgen
data_Cr2CuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19643600
_cell_length_b 11.19643600
_cell_length_c 11.19643600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CuTe4
_chemical_formula_sum 'Cr16 Cu8 Te32'
_cell_volume 1403.58722188
_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
Cr Cr0 1 0.37500000 0.37500000 0.62500000 1.0
Cr Cr1 1 0.12500000 0.37500000 0.87500000 1.0
Cr Cr2 1 0.37500000 0.12500000 0.87500000 1.0
Cr Cr3 1 0.12500000 0.12500000 0.62500000 1.0
Cr Cr4 1 0.37500000 0.87500000 0.12500000 1.0
Cr Cr5 1 0.12500000 0.87500000 0.37500000 1.0
Cr Cr6 1 0.37500000 0.62500000 0.37500000 1.0
Cr Cr7 1 0.12500000 0.62500000 0.12500000 1.0
Cr Cr8 1 0.87500000 0.37500000 0.12500000 1.0
Cr Cr9 1 0.62500000 0.37500000 0.37500000 1.0
Cr Cr10 1 0.87500000 0.12500000 0.37500000 1.0
Cr Cr11 1 0.62500000 0.12500000 0.12500000 1.0
Cr Cr12 1 0.87500000 0.87500000 0.62500000 1.0
Cr Cr13 1 0.62500000 0.87500000 0.87500000 1.0
Cr Cr14 1 0.87500000 0.62500000 0.87500000 1.0
Cr Cr15 1 0.62500000 0.62500000 0.62500000 1.0
Cu Cu16 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu17 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu18 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu19 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu20 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu21 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu22 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu23 1 0.00000000 0.00000000 0.00000000 1.0
Te Te24 1 0.13213600 0.13213600 0.86786400 1.0
Te Te25 1 0.38213600 0.11786400 0.11786400 1.0
Te Te26 1 0.11786400 0.38213600 0.11786400 1.0
Te Te27 1 0.38213600 0.38213600 0.38213600 1.0
Te Te28 1 0.13213600 0.86786400 0.13213600 1.0
Te Te29 1 0.36786400 0.36786400 0.86786400 1.0
Te Te30 1 0.36786400 0.63213600 0.13213600 1.0
Te Te31 1 0.11786400 0.11786400 0.38213600 1.0
Te Te32 1 0.13213600 0.63213600 0.36786400 1.0
Te Te33 1 0.38213600 0.61786400 0.61786400 1.0
Te Te34 1 0.11786400 0.88213600 0.61786400 1.0
Te Te35 1 0.38213600 0.88213600 0.88213600 1.0
Te Te36 1 0.13213600 0.36786400 0.63213600 1.0
Te Te37 1 0.36786400 0.86786400 0.36786400 1.0
Te Te38 1 0.36786400 0.13213600 0.63213600 1.0
Te Te39 1 0.11786400 0.61786400 0.88213600 1.0
Te Te40 1 0.63213600 0.13213600 0.36786400 1.0
Te Te41 1 0.88213600 0.11786400 0.61786400 1.0
Te Te42 1 0.61786400 0.38213600 0.61786400 1.0
Te Te43 1 0.88213600 0.38213600 0.88213600 1.0
Te Te44 1 0.63213600 0.86786400 0.63213600 1.0
Te Te45 1 0.86786400 0.36786400 0.36786400 1.0
Te Te46 1 0.86786400 0.63213600 0.63213600 1.0
Te Te47 1 0.61786400 0.11786400 0.88213600 1.0
Te Te48 1 0.63213600 0.63213600 0.86786400 1.0
Te Te49 1 0.88213600 0.61786400 0.11786400 1.0
Te Te50 1 0.61786400 0.88213600 0.11786400 1.0
Te Te51 1 0.88213600 0.88213600 0.38213600 1.0
Te Te52 1 0.63213600 0.36786400 0.13213600 1.0
Te Te53 1 0.86786400 0.86786400 0.86786400 1.0
Te Te54 1 0.86786400 0.13213600 0.13213600 1.0
Te Te55 1 0.61786400 0.61786400 0.38213600 1.0
|
[
[
7.999120247775435,
5.656232170728626,
13.854882685
],
[
6.856388783807517,
2.4240995017408395,
11.87561373
],
[
7.999120247775435,
5.656232170728626,
9.896344775
],
[
4.5709258558716765,
5.656232170728627,
11.875613730000001
],
[
2.285462927935838,
1.6160663344938913,
3.9585379099999995
],
[
4.570925855871677,
3.2321326689877856,
7.917075820000001
],
[
5.778893573654597,
4.086294833686527,
10.00933728110304
],
[
2.28546292793584,
4.178552828590113,
3.95853791
],
[
1.077495210152921,
0.7619041697951514,
6.050799371103041
],
[
4.701398363501681,
0.7619041697951514,
3.95853791
],
[
5.778893573654597,
4.086294833686527,
5.82481435889696
],
[
2.154990420305837,
4.086294833686527,
7.91707582
],
[
4.570925855871679,
0.6696461748915636,
7.91707582
],
[
1.077495210152921,
0.7619041697951514,
1.8662764488969596
]
] |
[
[
6.856388783807517,
0,
3.9585379099999995
],
[
2.2854629279358374,
6.464265337975574,
3.958537910000001
],
[
0,
0,
7.91707582
]
] |
[
24,
24,
24,
24,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.457796
| 0
| 0
| 227
| 227
|
[
"Cr",
"Cu",
"Te"
] |
mp-2663
|
mp-2663
|
Nb3Pt
|
# generated using pymatgen
data_Nb3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20628400
_cell_length_b 5.20628400
_cell_length_c 5.20628400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Pt
_chemical_formula_sum 'Nb6 Pt2'
_cell_volume 141.11837435
_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
Nb Nb0 1 0.25000000 0.00000000 0.50000000 1
Nb Nb1 1 0.75000000 0.00000000 0.50000000 1
Nb Nb2 1 0.00000000 0.50000000 0.25000000 1
Nb Nb3 1 0.00000000 0.50000000 0.75000000 1
Nb Nb4 1 0.50000000 0.75000000 0.00000000 1
Nb Nb5 1 0.50000000 0.25000000 0.00000000 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
Pt Pt7 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nb3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20628400
_cell_length_b 5.20628400
_cell_length_c 5.20628400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Pt
_chemical_formula_sum 'Nb6 Pt2'
_cell_volume 141.11837435
_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
Nb Nb0 1 0.25000000 0.00000000 0.50000000 1.0
Nb Nb1 1 0.75000000 0.00000000 0.50000000 1.0
Nb Nb2 1 0.00000000 0.50000000 0.25000000 1.0
Nb Nb3 1 0.00000000 0.50000000 0.75000000 1.0
Nb Nb4 1 0.50000000 0.75000000 0.00000000 1.0
Nb Nb5 1 0.50000000 0.25000000 0.00000000 1.0
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.301571,
0,
2.603142
],
[
3.904713,
0,
2.6031420000000005
],
[
-1.5939647590130196e-16,
2.603142,
1.3015710000000003
],
[
-1.5939647590130196e-16,
2.603142,
3.904713
],
[
2.6031419999999996,
3.904713,
3.9849118975325493e-16
],
[
2.603142,
1.301571,
2.390947138519529e-16
],
[
0,
0,
0
],
[
2.603142,
2.603142,
2.6031420000000005
]
] |
[
[
5.206284,
0,
3.1879295180260393e-16
],
[
-3.1879295180260393e-16,
5.206284,
3.1879295180260393e-16
],
[
0,
0,
5.206284
]
] |
[
41,
41,
41,
41,
41,
41,
78,
78
] |
[
1,
1,
1
] | -0.38158
| 0
| 0
| 223
| 223
|
[
"Nb",
"Pt"
] |
mp-1183356
|
mp-1183356
|
Ba3Na
|
# generated using pymatgen
data_Ba3Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85418308
_cell_length_b 7.85418308
_cell_length_c 7.85418308
_cell_angle_alpha 135.38450072
_cell_angle_beta 135.38450072
_cell_angle_gamma 64.93335586
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Na
_chemical_formula_sum 'Ba3 Na1'
_cell_volume 235.59315120
_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 0.75000000 0.25000000 0.50000000 1
Ba Ba1 1 0.25000000 0.75000000 0.50000000 1
Ba Ba2 1 0.50000000 0.50000000 0.00000000 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba3Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96260200
_cell_length_b 5.96260200
_cell_length_c 13.25320800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Na
_chemical_formula_sum 'Ba6 Na2'
_cell_volume 471.18630219
_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 0.50000000 0.00000000 0.75000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.75000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba3 1 0.00000000 0.50000000 0.25000000 1.0
Ba Ba4 1 0.50000000 0.00000000 0.25000000 1.0
Ba Ba5 1 0.00000000 0.00000000 0.50000000 1.0
Na Na6 1 0.00000000 0.00000000 0.00000000 1.0
Na Na7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.905113076847381,
1.3594077392775168,
1.6637993408867362
],
[
0.6826367468082285,
4.0782232178325515,
1.6637993404425577
],
[
2.2938749118278046,
2.7188154785550336,
-2.2632921993353534
],
[
0,
0,
0
]
] |
[
[
5.516351241866957,
0,
-2.263292198891175
],
[
-0.9286014182113477,
5.437630957110068,
-2.263292199779532
],
[
0,
0,
7.85418308
]
] |
[
56,
56,
56,
11
] |
[
1,
1,
1
] | 0.064511
| 0
| 0.075011
| 139
| 139
|
[
"Ba",
"Na"
] |
mp-623751
|
mp-623751
|
Tb3Ni
|
# generated using pymatgen
data_Tb3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33576200
_cell_length_b 6.85324100
_cell_length_c 9.62766000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Ni
_chemical_formula_sum 'Tb12 Ni4'
_cell_volume 418.03784862
_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
Tb Tb0 1 0.32352500 0.67893400 0.06624800 1
Tb Tb1 1 0.17647500 0.17893400 0.43375200 1
Tb Tb2 1 0.67647500 0.32106600 0.56624800 1
Tb Tb3 1 0.82352500 0.82106600 0.93375200 1
Tb Tb4 1 0.67647500 0.32106600 0.93375200 1
Tb Tb5 1 0.82352500 0.82106600 0.56624800 1
Tb Tb6 1 0.32352500 0.67893400 0.43375200 1
Tb Tb7 1 0.17647500 0.17893400 0.06624800 1
Tb Tb8 1 0.85656900 0.53649800 0.25000000 1
Tb Tb9 1 0.64343100 0.03649800 0.25000000 1
Tb Tb10 1 0.14343100 0.46350200 0.75000000 1
Tb Tb11 1 0.35656900 0.96350200 0.75000000 1
Ni Ni12 1 0.05856600 0.89004300 0.25000000 1
Ni Ni13 1 0.44143400 0.39004300 0.25000000 1
Ni Ni14 1 0.94143400 0.10995700 0.75000000 1
Ni Ni15 1 0.55856600 0.60995700 0.75000000 1
|
# generated using pymatgen
data_Tb3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33576200
_cell_length_b 6.85324100
_cell_length_c 9.62766000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Ni
_chemical_formula_sum 'Tb12 Ni4'
_cell_volume 418.03784862
_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
Tb Tb0 1 0.32352500 0.67893400 0.06624800 1.0
Tb Tb1 1 0.17647500 0.17893400 0.43375200 1.0
Tb Tb2 1 0.67647500 0.32106600 0.56624800 1.0
Tb Tb3 1 0.82352500 0.82106600 0.93375200 1.0
Tb Tb4 1 0.67647500 0.32106600 0.93375200 1.0
Tb Tb5 1 0.82352500 0.82106600 0.56624800 1.0
Tb Tb6 1 0.32352500 0.67893400 0.43375200 1.0
Tb Tb7 1 0.17647500 0.17893400 0.06624800 1.0
Tb Tb8 1 0.85656900 0.53649800 0.25000000 1.0
Tb Tb9 1 0.64343100 0.03649800 0.25000000 1.0
Tb Tb10 1 0.14343100 0.46350200 0.75000000 1.0
Tb Tb11 1 0.35656900 0.96350200 0.75000000 1.0
Ni Ni12 1 0.05856600 0.89004300 0.25000000 1.0
Ni Ni13 1 0.44143400 0.39004300 0.25000000 1.0
Ni Ni14 1 0.94143400 0.10995700 0.75000000 1.0
Ni Ni15 1 0.55856600 0.60995700 0.75000000 1.0
|
[
[
2.0497774010499996,
4.652898325094,
0.6378132196800005
],
[
1.1181035989499999,
1.226277825094,
4.17601678032
],
[
4.28598459895,
2.200342674906,
5.45164321968
],
[
5.21765840105,
5.626963174906,
8.98984678032
],
[
4.28598459895,
2.200342674906,
8.98984678032
],
[
5.21765840105,
5.626963174906,
5.451643219680001
],
[
2.0497774010499996,
4.652898325094,
4.176016780320001
],
[
1.1181035989499999,
1.226277825094,
0.6378132196800002
],
[
5.427017320578,
3.676750090018,
2.4069150000000006
],
[
4.0766256794219995,
0.250129590018,
2.4069150000000006
],
[
0.9087446794219998,
3.1764909099820002,
7.220745000000001
],
[
2.2591363205779995,
6.603111409982,
7.220745000000001
],
[
0.3710602372919996,
6.099679179363,
2.4069150000000006
],
[
2.7968207627079997,
2.673058679363,
2.4069150000000006
],
[
5.964701762708,
0.753561820637,
7.220745000000001
],
[
3.5389412372919997,
4.180182320637,
7.220745000000001
]
] |
[
[
6.335762,
0,
3.8795353267297164e-16
],
[
-4.196399827217703e-16,
6.853241,
4.196399827217703e-16
],
[
0,
0,
9.62766
]
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.23716
| 0
| 0
| 62
| 62
|
[
"Ni",
"Tb"
] |
mp-1224395
|
mp-1224395
|
Hf(AlFe)6
|
# generated using pymatgen
data_Hf(AlFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48248296
_cell_length_b 6.48248296
_cell_length_c 6.48248296
_cell_angle_alpha 135.09165044
_cell_angle_beta 99.10092126
_cell_angle_gamma 97.67704175
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(AlFe)6
_chemical_formula_sum 'Hf1 Al6 Fe6'
_cell_volume 177.71636434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.34373100 0.34373100 0.00000000 1
Al Al2 1 0.65626900 0.65626900 0.00000000 1
Al Al3 1 0.66501100 0.00000000 0.66501100 1
Al Al4 1 0.33498900 0.00000000 0.33498900 1
Al Al5 1 0.81600600 0.31600600 0.50000000 1
Al Al6 1 0.18399400 0.68399400 0.50000000 1
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1
Fe Fe8 1 0.50000000 0.50000000 0.50000000 1
Fe Fe9 1 0.00000000 0.00000000 0.50000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Fe Fe11 1 0.23875000 0.50000000 0.73875000 1
Fe Fe12 1 0.76125000 0.50000000 0.26125000 1
|
# generated using pymatgen
data_Hf(AlFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95189600
_cell_length_b 8.41138601
_cell_length_c 8.53332601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(AlFe)6
_chemical_formula_sum 'Hf2 Al12 Fe12'
_cell_volume 355.43272948
_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 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.00000000 0.00000000 0.34373100 1.0
Al Al3 1 0.00000000 0.00000000 0.65626900 1.0
Al Al4 1 0.50000000 0.16501100 0.50000000 1.0
Al Al5 1 0.50000000 0.83498900 0.50000000 1.0
Al Al6 1 0.50000000 0.00000000 0.81600600 1.0
Al Al7 1 0.50000000 0.00000000 0.18399400 1.0
Al Al8 1 0.50000000 0.50000000 0.84373100 1.0
Al Al9 1 0.50000000 0.50000000 0.15626900 1.0
Al Al10 1 0.00000000 0.66501100 0.00000000 1.0
Al Al11 1 0.00000000 0.33498900 0.00000000 1.0
Al Al12 1 0.00000000 0.50000000 0.31600600 1.0
Al Al13 1 0.00000000 0.50000000 0.68399400 1.0
Fe Fe14 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe15 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe16 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe17 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe18 1 0.00000000 0.73875000 0.50000000 1.0
Fe Fe19 1 0.00000000 0.26125000 0.50000000 1.0
Fe Fe20 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe21 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe22 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe23 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe24 1 0.50000000 0.23875000 0.00000000 1.0
Fe Fe25 1 0.50000000 0.76125000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.0531596405405708,
3.931310550840421,
5.577279772478919
],
[
3.7786125059656457,
2.059084471384339,
3.8219119843234637
],
[
6.0762705786353,
3.98367858412471,
4.744784994557324
],
[
5.33197109885568,
2.00671643810005,
6.545755662430074
],
[
1.8611539800486252,
1.1021967417192227,
1.979075639112321
],
[
4.97061816645759,
4.888198280505538,
7.420116117690061
],
[
2.288234765492383,
1.930647763372044e-16,
4.186915930281196
],
[
6.831772146506215,
5.99039502222476,
6.157950276613693
],
[
3.415886073253107,
2.9951975111123796,
7.9408373585898815
],
[
1.1276513077607249,
2.99519751111238,
0.5126799481199951
],
[
2.8266882649481286,
1.4302068115561617,
6.125269278907084
],
[
4.005083881558086,
4.560188210668598,
3.273922477895299
]
] |
[
[
4.576469530984766,
0,
1.8913489001850148
],
[
2.2553026155214493,
5.99039502222476,
1.0253598962399892
],
[
0,
0,
6.4824829603773795
]
] |
[
72,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.387344
| 0
| 0
| 71
| 71
|
[
"Al",
"Fe",
"Hf"
] |
mp-1111040
|
mp-1111040
|
Rb2HgBiI6
|
# generated using pymatgen
data_Rb2HgBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80678303
_cell_length_b 8.80678303
_cell_length_c 8.80678303
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2HgBiI6
_chemical_formula_sum 'Rb2 Hg1 Bi1 I6'
_cell_volume 482.98861385
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.75151200 0.24848800 0.24848800 1
I I5 1 0.24848800 0.24848800 0.75151200 1
I I6 1 0.24848800 0.75151200 0.75151200 1
I I7 1 0.24848800 0.75151200 0.24848800 1
I I8 1 0.75151200 0.24848800 0.75151200 1
I I9 1 0.75151200 0.75151200 0.24848800 1
|
# generated using pymatgen
data_Rb2HgBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.45467200
_cell_length_b 12.45467200
_cell_length_c 12.45467200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2HgBiI6
_chemical_formula_sum 'Rb8 Hg4 Bi4 I24'
_cell_volume 1931.95445629
_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
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 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
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.24848800 0.00000000 1.0
I I17 1 0.74848800 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75151200 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74848800 1.0
I I20 1 0.00000000 0.50000000 0.25151200 1.0
I I21 1 0.75151200 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74848800 0.50000000 1.0
I I23 1 0.74848800 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25151200 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24848800 1.0
I I26 1 0.00000000 0.00000000 0.75151200 1.0
I I27 1 0.75151200 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24848800 0.50000000 1.0
I I29 1 0.24848800 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75151200 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24848800 1.0
I I32 1 0.50000000 0.50000000 0.75151200 1.0
I I33 1 0.25151200 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74848800 0.00000000 1.0
I I35 1 0.24848800 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25151200 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74848800 1.0
I I38 1 0.50000000 0.00000000 0.25151200 1.0
I I39 1 0.25151200 0.50000000 0.00000000 1.0
|
[
[
2.542299276532564,
1.7976770582418298,
4.403391515000002
],
[
7.6268978295976915,
5.393031174725489,
13.210174545000001
],
[
5.084598553065128,
3.5953541164836578,
8.80678303
],
[
0,
0,
0
],
[
3.8057610017866104,
5.403903525573736,
6.5917714165586405
],
[
2.5269234505080953,
1.7868047073935835,
8.806783030000002
],
[
6.363436104343643,
1.7868047073935827,
11.02179464344136
],
[
3.805761001786612,
5.403903525573735,
11.02179464344136
],
[
6.363436104343644,
1.7868047073935835,
6.591771416558641
],
[
7.6422736556221595,
5.403903525573734,
8.80678303
]
] |
[
[
7.6268978295976915,
0,
4.403391515000001
],
[
2.5422992765325643,
7.190708232967319,
4.403391515000001
],
[
0,
0,
8.80678303
]
] |
[
37,
37,
80,
83,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.026201
| 0
| 0.057154
| 225
| 225
|
[
"Bi",
"Hg",
"I",
"Rb"
] |
mp-5025
|
mp-5025
|
Zr2CS
|
# generated using pymatgen
data_Zr2CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43299845
_cell_length_b 3.43299845
_cell_length_c 12.25626300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000869
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CS
_chemical_formula_sum 'Zr4 C2 S2'
_cell_volume 125.09382733
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333300 0.66666700 0.39928700 1
Zr Zr1 1 0.66666700 0.33333300 0.89928700 1
Zr Zr2 1 0.66666700 0.33333300 0.60071300 1
Zr Zr3 1 0.33333300 0.66666700 0.10071300 1
C C4 1 0.00000000 0.00000000 0.50000000 1
C C5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.66666700 0.33333300 0.25000000 1
S S7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Zr2CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43299845
_cell_length_b 3.43299845
_cell_length_c 12.25626300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CS
_chemical_formula_sum 'Zr4 C2 S2'
_cell_volume 125.09383821
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333333 0.66666667 0.39928700 1.0
Zr Zr1 1 0.66666667 0.33333333 0.89928700 1.0
Zr Zr2 1 0.66666667 0.33333333 0.60071300 1.0
Zr Zr3 1 0.33333333 0.66666667 0.10071300 1.0
C C4 1 0.00000000 0.00000000 0.50000000 1.0
C C5 1 0.00000000 0.00000000 0.00000000 1.0
S S6 1 0.66666667 0.33333333 0.25000000 1.0
S S7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
1.716498999539016,
0.9910213330075167,
7.362496515519
],
[
-4.971207889440029e-16,
1.9820426660150336,
1.2343650155189998
],
[
-4.971207889440029e-16,
1.9820426660150336,
4.8937664844810005
],
[
1.716498999539016,
0.9910213330075167,
11.021897984481
],
[
0,
0,
6.1281315
],
[
0,
0,
0
],
[
-4.971207889440029e-16,
1.9820426660150336,
9.192197250000001
],
[
1.716498999539016,
0.9910213330075167,
3.0640657499999997
]
] |
[
[
3.432997999078032,
0,
9.724891849662138e-16
],
[
-1.7164989995390163,
2.9730639990225503,
2.1021052816351623e-16
],
[
0,
0,
12.256263
]
] |
[
40,
40,
40,
40,
6,
6,
16,
16
] |
[
1,
1,
1
] | -1.463177
| 0
| 0
| 194
| 194
|
[
"Zr",
"C",
"S"
] |
mp-1219564
|
mp-1219564
|
RbCoCuS2
|
# generated using pymatgen
data_RbCoCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07985315
_cell_length_b 7.07985315
_cell_length_c 7.07985315
_cell_angle_alpha 147.96330867
_cell_angle_beta 147.96330867
_cell_angle_gamma 45.93953277
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCoCuS2
_chemical_formula_sum 'Rb1 Co1 Cu1 S2'
_cell_volume 99.51796711
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
S S3 1 0.65958200 0.65958200 0.00000000 1
S S4 1 0.34041800 0.34041800 0.00000000 1
|
# generated using pymatgen
data_RbCoCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90730200
_cell_length_b 3.90730200
_cell_length_c 13.03699600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCoCuS2
_chemical_formula_sum 'Rb2 Co2 Cu2 S4'
_cell_volume 199.03593410
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.25000000 1.0
S S6 1 0.50000000 0.50000000 0.84041800 1.0
S S7 1 0.00000000 0.00000000 0.65958200 1.0
S S8 1 0.00000000 0.00000000 0.34041800 1.0
S S9 1 0.50000000 0.50000000 0.15958200 1.0
|
[
[
0,
0,
0
],
[
2.7393103299118193,
0.9357041084765089,
2.4617256157643457
],
[
0.7067415757922805,
2.8071123254295265,
2.4617256159267926
],
[
2.2729538080681215,
2.4686943491086106,
0.8373103606846045
],
[
1.1730980976359782,
1.2741220847974246,
4.086140871006534
]
] |
[
[
3.7555947069715883,
0,
-1.078200959316878
],
[
-0.30954280126748873,
3.7428164339060355,
-1.0782009589919834
],
[
0,
0,
7.07985315
]
] |
[
37,
27,
29,
16,
16
] |
[
1,
1,
1
] | -0.713856
| 0
| 0.065646
| 119
| 119
|
[
"Co",
"Cu",
"Rb",
"S"
] |
mp-1226385
|
mp-1226385
|
CrFeGe2
|
# generated using pymatgen
data_CrFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71023000
_cell_length_b 4.72646600
_cell_length_c 4.73886943
_cell_angle_alpha 89.91324990
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFeGe2
_chemical_formula_sum 'Cr2 Fe2 Ge4'
_cell_volume 105.50010635
_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 0.63674600 0.63089600 0.89080600 1
Cr Cr1 1 0.13674600 0.36910400 0.10919400 1
Fe Fe2 1 0.36486400 0.86185000 0.38436800 1
Fe Fe3 1 0.86486400 0.13815000 0.61563200 1
Ge Ge4 1 0.34259900 0.33980300 0.58995600 1
Ge Ge5 1 0.84259900 0.66019700 0.41004400 1
Ge Ge6 1 0.65579100 0.15417900 0.09627400 1
Ge Ge7 1 0.15579100 0.84582100 0.90372600 1
|
# generated using pymatgen
data_CrFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72646600
_cell_length_b 4.71023000
_cell_length_c 4.73886943
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.08675010
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFeGe2
_chemical_formula_sum 'Cr2 Fe2 Ge4'
_cell_volume 105.50010632
_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 0.36910400 0.36325400 0.89080600 1.0
Cr Cr1 1 0.63089600 0.86325400 0.10919400 1.0
Fe Fe2 1 0.13815000 0.63513600 0.38436800 1.0
Fe Fe3 1 0.86185000 0.13513600 0.61563200 1.0
Ge Ge4 1 0.66019700 0.65740100 0.58995600 1.0
Ge Ge5 1 0.33980300 0.15740100 0.41004400 1.0
Ge Ge6 1 0.84582100 0.34420900 0.09627400 1.0
Ge Ge7 1 0.15417900 0.84420900 0.90372600 1.0
|
[
[
2.99922011158,
2.981905075639269,
4.225928152454577
],
[
0.64410511158,
1.7445555068327532,
0.5200974982125324
],
[
1.71859335872,
4.073500053003512,
1.8276373538521873
],
[
4.07370835872,
0.6529605294685098,
2.9183882968149213
],
[
1.61372008777,
1.6060654853057406,
2.798156158696426
],
[
3.96883508777,
3.1203950971662815,
1.9478694919706832
],
[
3.08892644193,
0.728720966144954,
0.4573332544500543
],
[
0.7338114419299998,
3.997739616327068,
4.288692396217055
]
] |
[
[
4.71023,
0,
2.884184046373919e-16
],
[
-2.894122411810248e-16,
4.726460582472022,
0.0071562206671081565
],
[
0,
0,
4.73886943
]
] |
[
24,
24,
26,
26,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.029822
| 0
| 0.068566
| 4
| 4
|
[
"Cr",
"Fe",
"Ge"
] |
mp-1022721
|
mp-1022721
|
AlCu
|
# generated using pymatgen
data_AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99750900
_cell_length_b 2.99750900
_cell_length_c 2.99750900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCu
_chemical_formula_sum 'Al1 Cu1'
_cell_volume 26.93279883
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99750900
_cell_length_b 2.99750900
_cell_length_c 2.99750900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCu
_chemical_formula_sum 'Al1 Cu1'
_cell_volume 26.93279883
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.4987545,
1.4987545,
1.4987545000000002
]
] |
[
[
2.997509,
0,
1.8354449011326919e-16
],
[
-1.8354449011326919e-16,
2.997509,
1.8354449011326919e-16
],
[
0,
0,
2.997509
]
] |
[
13,
29
] |
[
1,
1,
1
] | -0.139367
| 0
| 0.074061
| 221
| 221
|
[
"Al",
"Cu"
] |
mp-2025
|
mp-2025
|
HfBe5
|
# generated using pymatgen
data_HfBe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52589298
_cell_length_b 4.52589298
_cell_length_c 3.43719900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998508
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBe5
_chemical_formula_sum 'Hf1 Be5'
_cell_volume 60.97389440
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Be Be1 1 0.33333300 0.66666700 0.00000000 1
Be Be2 1 0.66666700 0.33333300 0.00000000 1
Be Be3 1 0.50000000 0.00000000 0.50000000 1
Be Be4 1 0.50000000 0.50000000 0.50000000 1
Be Be5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_HfBe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52589298
_cell_length_b 4.52589298
_cell_length_c 3.43719900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBe5
_chemical_formula_sum 'Hf1 Be5'
_cell_volume 60.97388526
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Be Be1 1 0.33333333 0.66666667 0.00000000 1.0
Be Be2 1 0.66666667 0.33333333 0.00000000 1.0
Be Be3 1 0.50000000 0.00000000 0.50000000 1.0
Be Be4 1 0.50000000 0.50000000 0.50000000 1.0
Be Be5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.0004149258966178e-15,
2.6130259231785726,
-6.804400618898971e-7
],
[
3.4371990000000006,
1.3065129615892863,
2.2629461497799697
],
[
1.7185995000000003,
1.9597694423839294,
1.1314727346699545
],
[
1.7185995000000007,
1.9597694423839294,
-1.1314737553300458
],
[
1.7185994999999996,
4.1474438225397127e-17,
2.2629464899999996
]
] |
[
[
3.437199,
0,
2.1046773766912417e-16
],
[
1.5006223888449267e-15,
3.9195388847678587,
-2.262947510660092
],
[
0,
0,
4.52589298
]
] |
[
72,
4,
4,
4,
4,
4
] |
[
1,
1,
1
] | -0.229371
| 0
| 0
| 191
| 191
|
[
"Hf",
"Be"
] |
mp-7973
|
mp-7973
|
RbNdO2
|
# generated using pymatgen
data_RbNdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94810999
_cell_length_b 6.94810999
_cell_length_c 6.94811056
_cell_angle_alpha 30.64228749
_cell_angle_beta 30.64228749
_cell_angle_gamma 30.64228715
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNdO2
_chemical_formula_sum 'Rb1 Nd1 O2'
_cell_volume 77.25629520
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.77305500 0.77305500 0.77305500 1
O O3 1 0.22694500 0.22694500 0.22694500 1
|
# generated using pymatgen
data_RbNdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67178410
_cell_length_b 3.67178410
_cell_length_c 19.85044381
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNdO2
_chemical_formula_sum 'Rb3 Nd3 O6'
_cell_volume 231.76888184
_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
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.33333333 1.0
Rb Rb2 1 0.33333333 0.66666667 0.66666667 1.0
Nd Nd3 1 0.66666667 0.33333333 0.83333333 1.0
Nd Nd4 1 0.33333333 0.66666667 0.16666667 1.0
Nd Nd5 1 1.00000000 1.00000000 0.50000000 1.0
O O6 1 0.00000000 0.00000000 0.77305500 1.0
O O7 1 0.33333333 0.66666667 0.89361167 1.0
O O8 1 0.66666667 0.33333333 0.10638833 1.0
O O9 1 0.00000000 0.00000000 0.22694500 1.0
O O10 1 0.33333333 0.66666667 0.43972167 1.0
O O11 1 0.66666667 0.33333333 0.56027833 1.0
|
[
[
0,
0,
0
],
[
2.58951675895238,
1.569913856538199,
4.444247604129177
],
[
4.0036777561838655,
2.4272595127322747,
6.2305409073769615
],
[
1.175355761720896,
0.712568200344123,
2.6579543008813915
]
] |
[
[
3.5412887482357154,
0,
0.9701923241291786
],
[
1.637744769669045,
3.139827713076398,
0.9701923241291784
],
[
0,
0,
6.94811056
]
] |
[
37,
60,
8,
8
] |
[
1,
1,
1
] | -2.901606
| 3.4692
| 0
| 166
| 166
|
[
"Rb",
"Nd",
"O"
] |
mp-1222888
|
mp-1222888
|
LaCuSi
|
# generated using pymatgen
data_LaCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18611394
_cell_length_b 4.18611394
_cell_length_c 4.22083600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999908
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuSi
_chemical_formula_sum 'La1 Cu1 Si1'
_cell_volume 64.05472989
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333300 0.66666700 0.00000000 1
Cu Cu1 1 0.66666700 0.33333300 0.50000000 1
Si Si2 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LaCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18611394
_cell_length_b 4.18611394
_cell_length_c 4.22083600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuSi
_chemical_formula_sum 'La1 Cu1 Si1'
_cell_volume 64.05472924
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.093056999105622,
1.208426999457343,
4.220836000000001
],
[
5.318792812263507e-16,
2.4168539989146858,
2.1104180000000006
],
[
0,
0,
2.110418
]
] |
[
[
4.186113998211243,
0,
1.185829584342725e-15
],
[
-2.0930569991056207,
3.6252809983720296,
2.5632555187435577e-16
],
[
0,
0,
4.220836
]
] |
[
57,
29,
14
] |
[
1,
1,
1
] | -0.578384
| 0
| 0.013769
| 187
| 187
|
[
"Cu",
"La",
"Si"
] |
mp-1018028
|
mp-1018028
|
TiS
|
# generated using pymatgen
data_TiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27388115
_cell_length_b 3.27388115
_cell_length_c 3.21907700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998283
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS
_chemical_formula_sum 'Ti1 S1'
_cell_volume 29.88050209
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.66666700 0.33333300 0.00000000 1
S S1 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27388115
_cell_length_b 3.27388115
_cell_length_c 3.21907700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS
_chemical_formula_sum 'Ti1 S1'
_cell_volume 29.88049692
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.66666667 0.33333333 0.00000000 1.0
S S1 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
3.2190770000000004,
0.9450882451392775,
1.636940291782564
],
[
1.6095385,
0,
9.855580860647161e-17
]
] |
[
[
3.219077,
0,
1.9711161721294322e-16
],
[
1.0855005819192107e-15,
2.835264735417831,
-1.6369414246523095
],
[
0,
0,
3.2738811500000002
]
] |
[
22,
16
] |
[
1,
1,
1
] | -1.719833
| 0
| 0
| 187
| 187
|
[
"Ti",
"S"
] |
mp-999136
|
mp-999136
|
TaInSe2
|
# generated using pymatgen
data_TaInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44314385
_cell_length_b 3.44314385
_cell_length_c 9.48618400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999712
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaInSe2
_chemical_formula_sum 'Ta1 In1 Se2'
_cell_volume 97.39407187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333300 0.66666700 0.50000000 1
In In1 1 0.66666700 0.33333300 0.00000000 1
Se Se2 1 0.66666700 0.33333300 0.67750600 1
Se Se3 1 0.66666700 0.33333300 0.32249400 1
|
# generated using pymatgen
data_TaInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44314385
_cell_length_b 3.44314385
_cell_length_c 9.48618400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaInSe2
_chemical_formula_sum 'Ta1 In1 Se2'
_cell_volume 97.39406903
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333333 0.66666667 0.50000000 1.0
In In1 1 0.66666667 0.33333333 0.00000000 1.0
Se Se2 1 0.66666667 0.33333333 0.67750600 1.0
Se Se3 1 0.66666667 0.33333333 0.32249400 1.0
|
[
[
1.7215719999420651,
0.9939499999054445,
4.743092000000001
],
[
2.060781175764368e-17,
1.9878999998108897,
4.656756075226595e-16
],
[
2.060781175764368e-17,
1.9878999998108897,
3.059237422896001
],
[
2.060781175764368e-17,
1.9878999998108897,
6.426946577104001
]
] |
[
[
3.443143999884129,
0,
9.753633130773392e-16
],
[
-1.7215719999420638,
2.981849999716334,
2.108317547453197e-16
],
[
0,
0,
9.486184
]
] |
[
73,
49,
34,
34
] |
[
1,
1,
1
] | -0.875735
| 0
| 0
| 187
| 187
|
[
"In",
"Se",
"Ta"
] |
mp-1218120
|
mp-1218120
|
Ta3C2
|
# generated using pymatgen
data_Ta3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13766063
_cell_length_b 3.13766063
_cell_length_c 30.32656900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001336
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3C2
_chemical_formula_sum 'Ta12 C8'
_cell_volume 258.56264999
_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
Ta Ta0 1 0.00000000 0.00000000 0.87551700 1
Ta Ta1 1 0.66666700 0.33333300 0.20694300 1
Ta Ta2 1 0.33333300 0.66666700 0.54076700 1
Ta Ta3 1 0.33333300 0.66666700 0.79305700 1
Ta Ta4 1 0.00000000 0.00000000 0.12448300 1
Ta Ta5 1 0.66666700 0.33333300 0.45923300 1
Ta Ta6 1 0.00000000 0.00000000 0.71066700 1
Ta Ta7 1 0.66666700 0.33333300 0.04243900 1
Ta Ta8 1 0.33333300 0.66666700 0.37716600 1
Ta Ta9 1 0.33333300 0.66666700 0.95756100 1
Ta Ta10 1 0.00000000 0.00000000 0.28933300 1
Ta Ta11 1 0.66666700 0.33333300 0.62283400 1
C C12 1 0.66666700 0.33333300 0.91578200 1
C C13 1 0.33333300 0.66666700 0.24689100 1
C C14 1 0.00000000 0.00000000 0.58035400 1
C C15 1 0.66666700 0.33333300 0.75310900 1
C C16 1 0.33333300 0.66666700 0.08421800 1
C C17 1 0.00000000 0.00000000 0.41964600 1
C C18 1 0.66666700 0.33333300 0.33330100 1
C C19 1 0.33333300 0.66666700 0.66669900 1
|
# generated using pymatgen
data_Ta3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13766063
_cell_length_b 3.13766063
_cell_length_c 30.32656900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3C2
_chemical_formula_sum 'Ta12 C8'
_cell_volume 258.56268421
_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
Ta Ta0 1 0.00000000 0.00000000 0.87551700 1.0
Ta Ta1 1 0.66666667 0.33333333 0.20694300 1.0
Ta Ta2 1 0.33333333 0.66666667 0.54076700 1.0
Ta Ta3 1 0.33333333 0.66666667 0.79305700 1.0
Ta Ta4 1 0.00000000 0.00000000 0.12448300 1.0
Ta Ta5 1 0.66666667 0.33333333 0.45923300 1.0
Ta Ta6 1 0.00000000 0.00000000 0.71066700 1.0
Ta Ta7 1 0.66666667 0.33333333 0.04243900 1.0
Ta Ta8 1 0.33333333 0.66666667 0.37716600 1.0
Ta Ta9 1 0.33333333 0.66666667 0.95756100 1.0
Ta Ta10 1 0.00000000 0.00000000 0.28933300 1.0
Ta Ta11 1 0.66666667 0.33333333 0.62283400 1.0
C C12 1 0.66666667 0.33333333 0.91578200 1.0
C C13 1 0.33333333 0.66666667 0.24689100 1.0
C C14 1 0.00000000 0.00000000 0.58035400 1.0
C C15 1 0.66666667 0.33333333 0.75310900 1.0
C C16 1 0.33333333 0.66666667 0.08421800 1.0
C C17 1 0.00000000 0.00000000 0.41964600 1.0
C C18 1 0.66666667 0.33333333 0.33333333 1.0
C C19 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
0,
0,
3.7751422888270003
],
[
3.541178460907089e-16,
1.8115293312940315,
24.050697831433
],
[
1.5688299981961547,
0.9057646656470155,
13.926961261577
],
[
1.5688299981961547,
0.9057646656470155,
6.2758711685670034
],
[
0,
0,
26.551426711173
],
[
3.541178460907089e-16,
1.8115293312940315,
16.399607738423
],
[
0,
0,
8.774477188476999
],
[
3.541178460907089e-16,
1.8115293312940315,
29.039539738209
],
[
1.5688299981961547,
0.9057646656470155,
18.888418276546002
],
[
1.5688299981961547,
0.9057646656470155,
1.2870292617910009
],
[
0,
0,
21.552091811523
],
[
3.541178460907089e-16,
1.8115293312940315,
11.438150723454003
],
[
3.541178460907089e-16,
1.8115293312940315,
2.554042988042001
],
[
1.5688299981961547,
0.9057646656470155,
22.839212053021
],
[
0,
0,
12.726423374573999
],
[
3.541178460907089e-16,
1.8115293312940315,
7.487356946979003
],
[
1.5688299981961547,
0.9057646656470155,
27.772526011958
],
[
0,
0,
17.600145625426002
],
[
3.541178460907089e-16,
1.8115293312940315,
20.217712666666667
],
[
1.5688299981961547,
0.9057646656470155,
10.108856333333339
]
] |
[
[
3.1376599963923084,
0,
8.888267378577321e-16
],
[
-1.5688299981961544,
2.7172939969410472,
1.9212630236700838e-16
],
[
0,
0,
30.326569
]
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.587031
| 0
| 0.002074
| 164
| 164
|
[
"C",
"Ta"
] |
mp-975646
|
mp-975646
|
PrZnSbO
|
# generated using pymatgen
data_PrZnSbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20950300
_cell_length_b 4.20950300
_cell_length_c 9.66900500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZnSbO
_chemical_formula_sum 'Pr2 Zn2 Sb2 O2'
_cell_volume 171.33395164
_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 0.00000000 0.11773900 1
Pr Pr1 1 0.00000000 0.50000000 0.88226100 1
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1
Sb Sb4 1 0.50000000 0.00000000 0.68134800 1
Sb Sb5 1 0.00000000 0.50000000 0.31865200 1
O O6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PrZnSbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20950300
_cell_length_b 4.20950300
_cell_length_c 9.66900500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZnSbO
_chemical_formula_sum 'Pr2 Zn2 Sb2 O2'
_cell_volume 171.33395164
_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 0.00000000 0.11773900 1.0
Pr Pr1 1 0.00000000 0.50000000 0.88226100 1.0
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.50000000 0.00000000 0.68134800 1.0
Sb Sb5 1 0.00000000 0.50000000 0.31865200 1.0
O O6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.1047515,
0,
1.1384189796950002
],
[
-1.288788593737795e-16,
2.1047515,
8.530586020305
],
[
0,
0,
4.8345025
],
[
2.1047515,
2.1047515,
4.8345025
],
[
2.1047515,
0,
6.58795721874
],
[
-1.288788593737795e-16,
2.1047515,
3.08104778126
],
[
0,
0,
0
],
[
2.1047515,
2.1047515,
2.57757718747559e-16
]
] |
[
[
4.209503,
0,
2.57757718747559e-16
],
[
-2.57757718747559e-16,
4.209503,
2.57757718747559e-16
],
[
0,
0,
9.669005
]
] |
[
59,
59,
30,
30,
51,
51,
8,
8
] |
[
1,
1,
1
] | -1.865872
| 0.1208
| 0
| 129
| 129
|
[
"Pr",
"Zn",
"Sb",
"O"
] |
mp-1222036
|
mp-1222036
|
Mn4CoNi3Ge4
|
# generated using pymatgen
data_Mn4CoNi3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69018300
_cell_length_b 5.95375700
_cell_length_c 7.09694668
_cell_angle_alpha 89.77715214
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4CoNi3Ge4
_chemical_formula_sum 'Mn4 Co1 Ni3 Ge4'
_cell_volume 155.92195316
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.53257600 0.68020900 1
Mn Mn1 1 0.00000000 0.03268200 0.82215800 1
Mn Mn2 1 0.50000000 0.46846000 0.32004100 1
Mn Mn3 1 0.50000000 0.96644800 0.17838900 1
Co Co4 1 0.00000000 0.64731900 0.05736500 1
Ni Ni5 1 0.00000000 0.14482200 0.44173700 1
Ni Ni6 1 0.50000000 0.35228800 0.94095100 1
Ni Ni7 1 0.50000000 0.85333400 0.55875700 1
Ge Ge8 1 0.00000000 0.25837500 0.12671800 1
Ge Ge9 1 0.00000000 0.75362000 0.37167000 1
Ge Ge10 1 0.50000000 0.74446500 0.87617200 1
Ge Ge11 1 0.50000000 0.24561100 0.62583200 1
|
# generated using pymatgen
data_Mn4CoNi3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95375700
_cell_length_b 3.69018300
_cell_length_c 7.09694668
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.22284786
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4CoNi3Ge4
_chemical_formula_sum 'Mn4 Co1 Ni3 Ge4'
_cell_volume 155.92195316
_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 0.46742400 0.00000000 0.68020900 1.0
Mn Mn1 1 0.96731800 0.00000000 0.82215800 1.0
Mn Mn2 1 0.53154000 0.50000000 0.32004100 1.0
Mn Mn3 1 0.03355200 0.50000000 0.17838900 1.0
Co Co4 1 0.35268100 0.00000000 0.05736500 1.0
Ni Ni5 1 0.85517800 0.00000000 0.44173700 1.0
Ni Ni6 1 0.64771200 0.50000000 0.94095100 1.0
Ni Ni7 1 0.14666600 0.50000000 0.55875700 1.0
Ge Ge8 1 0.74162500 0.00000000 0.12671800 1.0
Ge Ge9 1 0.24638000 0.00000000 0.37167000 1.0
Ge Ge10 1 0.25553500 0.50000000 0.87617200 1.0
Ge Ge11 1 0.75438900 0.50000000 0.62583200 1.0
|
[
[
-1.9415575486264954e-16,
3.1708041044622552,
4.839739683526522
],
[
-1.1914540610957145e-17,
0.1945792145009077,
5.835568294369566
],
[
1.8450914999999999,
2.7890759079950804,
2.282161879522824
],
[
1.8450914999999997,
5.753953022947593,
1.288396925257245
],
[
-2.3598643025959757e-16,
3.853950876675634,
0.4221060897576078
],
[
-5.279626706933589e-17,
0.862228474464551,
3.1383375288305055
],
[
1.8450914999999999,
2.097421281381059,
6.686036887551075
],
[
1.8450914999999999,
5.080504847528229,
3.9852289980392395
],
[
-9.419311640523996e-17,
1.538290329437367,
0.9052939904118513
],
[
-2.7473949254113954e-16,
4.4868364124647835,
2.6551734917133554
],
[
1.8450914999999999,
4.432330179408184,
6.23538528648027
],
[
1.8450915,
1.46229714989237,
4.447183864095121
]
] |
[
[
3.690183,
0,
2.2595853996089887e-16
],
[
-3.6455971516299932e-16,
5.953711966859669,
0.023156656083643184
],
[
0,
0,
7.09694668
]
] |
[
25,
25,
25,
25,
27,
28,
28,
28,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.240449
| 0
| 0.007881
| 6
| 6
|
[
"Co",
"Ge",
"Mn",
"Ni"
] |
mp-29055
|
mp-29055
|
KSb2
|
# generated using pymatgen
data_KSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50476209
_cell_length_b 7.50476209
_cell_length_c 7.18469364
_cell_angle_alpha 86.58668639
_cell_angle_beta 86.58668639
_cell_angle_gamma 33.32877442
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSb2
_chemical_formula_sum 'K2 Sb4'
_cell_volume 221.90343196
_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 0.63426200 0.63426200 0.37039000 1
K K1 1 0.36573800 0.36573800 0.62961000 1
Sb Sb2 1 0.31454400 0.31454400 0.12812800 1
Sb Sb3 1 0.68545600 0.68545600 0.87187200 1
Sb Sb4 1 0.05218300 0.05218300 0.81940300 1
Sb Sb5 1 0.94781700 0.94781700 0.18059700 1
|
# generated using pymatgen
data_KSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.37913800
_cell_length_b 4.30420800
_cell_length_c 7.18469364
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.56314354
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSb2
_chemical_formula_sum 'K4 Sb8'
_cell_volume 443.80686399
_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 0.86573800 0.50000000 0.37039000 1.0
K K1 1 0.63426200 0.00000000 0.62961000 1.0
K K2 1 0.36573800 0.00000000 0.37039000 1.0
K K3 1 0.13426200 0.50000000 0.62961000 1.0
Sb Sb4 1 0.68545600 0.00000000 0.12812800 1.0
Sb Sb5 1 0.81454400 0.50000000 0.87187200 1.0
Sb Sb6 1 0.94781700 0.00000000 0.81940300 1.0
Sb Sb7 1 0.55218300 0.50000000 0.18059700 1.0
Sb Sb8 1 0.18545600 0.50000000 0.12812800 1.0
Sb Sb9 1 0.31454400 0.00000000 0.87187200 1.0
Sb Sb10 1 0.44781700 0.50000000 0.81940300 1.0
Sb Sb11 1 0.05218300 0.00000000 0.18059700 1.0
|
[
[
1.4606700751935624,
2.6559944646746376,
4.879684388896838
],
[
2.5347193680653297,
4.51481053728178,
0.9630163225506992
],
[
2.810027169066962,
0.918780903290672,
1.8827415921405193
],
[
1.1853622741919307,
6.252024098665745,
3.9599591193070203
],
[
3.8033409077417373,
5.875779131018095,
5.201121030594986
],
[
0.19204853551715537,
1.2950258709383236,
0.6415796808525532
]
] |
[
[
4.123435231104639,
0,
-1.2342967227097705
],
[
-0.1280457878457471,
7.170805001956419,
-0.4277646558426902
],
[
0,
0,
7.50476209
]
] |
[
19,
19,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.427343
| 0.2725
| 0
| 12
| 12
|
[
"K",
"Sb"
] |
mp-1079842
|
mp-1079842
|
HfGaRh
|
# generated using pymatgen
data_HfGaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26666209
_cell_length_b 7.26666209
_cell_length_c 3.31377000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000085
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGaRh
_chemical_formula_sum 'Hf3 Ga3 Rh3'
_cell_volume 151.53847797
_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
Hf Hf0 1 0.39566100 0.00000000 0.50000000 1
Hf Hf1 1 0.00000000 0.39566100 0.50000000 1
Hf Hf2 1 0.60433900 0.60433900 0.50000000 1
Ga Ga3 1 0.72937000 0.00000000 0.00000000 1
Ga Ga4 1 0.00000000 0.72937000 0.00000000 1
Ga Ga5 1 0.27063000 0.27063000 0.00000000 1
Rh Rh6 1 0.33333300 0.66666700 0.00000000 1
Rh Rh7 1 0.66666700 0.33333300 0.00000000 1
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_HfGaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26666209
_cell_length_b 7.26666209
_cell_length_c 3.31377000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGaRh
_chemical_formula_sum 'Hf3 Ga3 Rh3'
_cell_volume 151.53847914
_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
Hf Hf0 1 0.39566100 0.00000000 0.50000000 1.0
Hf Hf1 1 0.00000000 0.39566100 0.50000000 1.0
Hf Hf2 1 0.60433900 0.60433900 0.50000000 1.0
Ga Ga3 1 0.72937000 0.00000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.72937000 0.00000000 1.0
Ga Ga5 1 0.27063000 0.27063000 0.00000000 1.0
Rh Rh6 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh7 1 0.66666667 0.33333333 0.00000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.6568850000000015,
3.8031741713382656,
2.1957637068254816
],
[
1.656885,
2.6369286651106323e-17,
2.87513478919149
],
[
1.6568850000000008,
2.4899397454175047,
-1.437567357656744
],
[
6.5204560992727345e-16,
1.7031054192916144,
0.9832884059744287
],
[
3.313770000000002,
6.293113916755771,
1.666754376943525
],
[
1.7573162861199989e-15,
4.590008497464157,
-2.650042596197502
],
[
1.6062412640315145e-15,
4.1954092778371805,
6.224015078388257e-8
],
[
8.031206320157571e-16,
2.09770463891859,
3.6333310761200757
],
[
1.656885,
0,
1.0145494559026311e-16
]
] |
[
[
3.31377,
0,
2.0290989118052623e-16
],
[
2.409361896047272e-15,
6.293113916755771,
-3.6333309516397745
],
[
0,
0,
7.26666209
]
] |
[
72,
72,
72,
31,
31,
31,
45,
45,
45
] |
[
1,
1,
1
] | -0.820571
| 0
| 0
| 189
| 189
|
[
"Ga",
"Hf",
"Rh"
] |
mp-1248912
|
mp-1248912
|
ZnCr(SiO3)2
|
# generated using pymatgen
data_ZnCr(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35195609
_cell_length_b 6.94484232
_cell_length_c 6.94527085
_cell_angle_alpha 87.99761420
_cell_angle_beta 74.75962352
_cell_angle_gamma 74.76264854
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCr(SiO3)2
_chemical_formula_sum 'Zn2 Cr2 Si4 O12'
_cell_volume 240.14909579
_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 0.74998100 0.24137600 0.75862700 1
Zn Zn1 1 0.24993800 0.75857100 0.24136300 1
Cr Cr2 1 0.75010800 0.89891000 0.10099500 1
Cr Cr3 1 0.24985100 0.10122000 0.89884700 1
Si Si4 1 0.22782300 0.21738100 0.38499000 1
Si Si5 1 0.27226400 0.61501900 0.78263700 1
Si Si6 1 0.72783100 0.38495300 0.21740500 1
Si Si7 1 0.77226000 0.78264100 0.61503800 1
O O8 1 0.47329600 0.32286700 0.37532100 1
O O9 1 0.02677300 0.62472500 0.67708200 1
O O10 1 0.52678200 0.67706800 0.62474700 1
O O11 1 0.97329800 0.37530000 0.32289600 1
O O12 1 0.12068200 0.15053200 0.61173800 1
O O13 1 0.37927600 0.38822900 0.84948200 1
O O14 1 0.87922900 0.84950100 0.38823000 1
O O15 1 0.62067000 0.61170400 0.15053800 1
O O16 1 0.84824000 0.21490300 0.03185200 1
O O17 1 0.65176400 0.96820700 0.78510700 1
O O18 1 0.34821700 0.03179400 0.21494000 1
O O19 1 0.15171600 0.78510100 0.96816700 1
|
# generated using pymatgen
data_ZnCr(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99191213
_cell_length_b 9.64867536
_cell_length_c 5.35195609
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.43148664
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCr(SiO3)2
_chemical_formula_sum 'Zn4 Cr4 Si8 O24'
_cell_volume 480.29819193
_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 0.50000000 0.25862400 0.75000000 1.0
Zn Zn1 1 0.50000000 0.74137600 0.25000000 1.0
Zn Zn2 1 0.00000000 0.75862400 0.75000000 1.0
Zn Zn3 1 0.00000000 0.24137600 0.25000000 1.0
Cr Cr4 1 0.50000000 0.60104100 0.75000000 1.0
Cr Cr5 1 0.50000000 0.39895900 0.25000000 1.0
Cr Cr6 1 0.00000000 0.10104100 0.75000000 1.0
Cr Cr7 1 0.00000000 0.89895900 0.25000000 1.0
Si Si8 1 0.69881600 0.08380300 0.22784200 1.0
Si Si9 1 0.30118400 0.08380300 0.27215800 1.0
Si Si10 1 0.69881600 0.91619700 0.72784200 1.0
Si Si11 1 0.30118400 0.91619700 0.77215800 1.0
Si Si12 1 0.19881600 0.58380300 0.22784200 1.0
Si Si13 1 0.80118400 0.58380300 0.27215800 1.0
Si Si14 1 0.19881600 0.41619700 0.72784200 1.0
Si Si15 1 0.80118400 0.41619700 0.77215800 1.0
O O16 1 0.65090750 0.02622550 0.47331500 1.0
O O17 1 0.34909250 0.02622550 0.02668500 1.0
O O18 1 0.34909250 0.97377450 0.52668500 1.0
O O19 1 0.65090750 0.97377450 0.97331500 1.0
O O20 1 0.61886650 0.23060150 0.12070100 1.0
O O21 1 0.38113350 0.23060150 0.37929900 1.0
O O22 1 0.38113350 0.76939850 0.87929900 1.0
O O23 1 0.61886650 0.76939850 0.62070100 1.0
O O24 1 0.87662400 0.90847300 0.84825900 1.0
O O25 1 0.12337600 0.90847300 0.65174100 1.0
O O26 1 0.87662400 0.09152700 0.34825900 1.0
O O27 1 0.12337600 0.09152700 0.15174100 1.0
O O28 1 0.15090750 0.52622550 0.47331500 1.0
O O29 1 0.84909250 0.52622550 0.02668500 1.0
O O30 1 0.84909250 0.47377450 0.52668500 1.0
O O31 1 0.15090750 0.47377450 0.97331500 1.0
O O32 1 0.11886650 0.73060150 0.12070100 1.0
O O33 1 0.88113350 0.73060150 0.37929900 1.0
O O34 1 0.88113350 0.26939850 0.87929900 1.0
O O35 1 0.11886650 0.26939850 0.62070100 1.0
O O36 1 0.37662400 0.40847300 0.84825900 1.0
O O37 1 0.62337600 0.40847300 0.65174100 1.0
O O38 1 0.37662400 0.59152700 0.34825900 1.0
O O39 1 0.62337600 0.59152700 0.15174100 1.0
|
[
[
4.313371443462955,
1.616299517825531,
6.3825638451945315
],
[
2.675497790571623,
5.079535419993831,
2.212035462023537
],
[
5.514453192104244,
6.019272005371487,
1.9748676924220427
],
[
1.4749566850346383,
0.6777883351878408,
6.6188043961520835
],
[
1.573279067822863,
1.4556244427135745,
3.047125635371489
],
[
2.528707863253115,
4.1182839766734896,
5.9679052452345935
],
[
4.461115829488535,
2.5777183658917693,
2.6273088906827624
],
[
5.416573942514093,
5.240712709343478,
5.547986517408798
],
[
3.033417134131962,
2.1619787237412824,
3.3509162781499082
],
[
1.2787769505559876,
4.183277195220548,
4.891779939828062
],
[
3.9562512261075367,
4.533775859800049,
5.244445539679011
],
[
5.711019571897245,
2.513080045406013,
3.7029687950206363
],
[
0.8979884782081652,
1.0079908483747881,
4.4549974585257734
],
[
2.667250734009895,
2.599655083794114,
6.5276802520695005
],
[
6.090996451710422,
5.688419961770459,
4.1394586666236215
],
[
4.321732361811507,
4.096086107367546,
2.0671620013608276
],
[
4.772424563623413,
1.4390312843002624,
1.4667277427260086
],
[
5.1331427253378275,
6.48329787242851,
6.604669814794224
],
[
1.8561452453327032,
0.21289865964198984,
1.9904257021112917
],
[
2.216739790598436,
5.257185336339745,
7.1281388629717854
]
] |
[
[
5.163735766039095,
0,
1.4068642179744015
],
[
1.8256484899625,
6.696189835880664,
0.2426605089607973
],
[
0,
0,
6.94527085
]
] |
[
30,
30,
24,
24,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.683467
| 0.102
| 0.073875
| 15
| 15
|
[
"Cr",
"O",
"Si",
"Zn"
] |
mp-1227809
|
mp-1227809
|
BaSr2UO6
|
# generated using pymatgen
data_BaSr2UO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31874100
_cell_length_b 6.18981146
_cell_length_c 8.84791714
_cell_angle_alpha 89.78031648
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2UO6
_chemical_formula_sum 'Ba2 Sr4 U2 O12'
_cell_volume 346.05555854
_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 0.53850400 0.50679400 0.24926100 1
Ba Ba1 1 0.96149600 0.00679400 0.74926100 1
Sr Sr2 1 0.50801300 0.00074400 0.49995300 1
Sr Sr3 1 0.99198700 0.50074400 0.99995300 1
Sr Sr4 1 0.45091300 0.49613400 0.74777300 1
Sr Sr5 1 0.04908700 0.99613400 0.24777300 1
U U6 1 0.49499400 0.99958700 0.99919000 1
U U7 1 0.00500600 0.49958700 0.49919000 1
O O8 1 0.28417000 0.67378400 0.45439600 1
O O9 1 0.21583000 0.17378400 0.95439600 1
O O10 1 0.72218900 0.33577600 0.55828500 1
O O11 1 0.77781100 0.83577600 0.05828500 1
O O12 1 0.18676000 0.22420900 0.54244000 1
O O13 1 0.31324000 0.72420900 0.04244000 1
O O14 1 0.83795100 0.78497200 0.44836200 1
O O15 1 0.66204900 0.28497200 0.94836200 1
O O16 1 0.04813400 0.58396600 0.72767700 1
O O17 1 0.45186600 0.08396600 0.22767700 1
O O18 1 0.97100200 0.39403500 0.27266400 1
O O19 1 0.52899800 0.89403500 0.77266400 1
|
# generated using pymatgen
data_BaSr2UO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18981146
_cell_length_b 6.31874100
_cell_length_c 10.77865621
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.82823886
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2UO6
_chemical_formula_sum 'Ba2 Sr4 U2 O12'
_cell_volume 346.05555862
_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 0.75605500 0.78850400 0.24926100 1.0
Ba Ba1 1 0.75605500 0.21149600 0.74926100 1.0
Sr Sr2 1 0.50069700 0.75801300 0.49995300 1.0
Sr Sr3 1 0.50069700 0.24198700 0.99995300 1.0
Sr Sr4 1 0.24390700 0.70091300 0.74777300 1.0
Sr Sr5 1 0.24390700 0.29908700 0.24777300 1.0
U U6 1 0.99877700 0.74499400 0.99919000 1.0
U U7 1 0.99877700 0.25500600 0.49919000 1.0
O O8 1 0.12818000 0.53417000 0.45439600 1.0
O O9 1 0.12818000 0.46583000 0.95439600 1.0
O O10 1 0.89406100 0.97218900 0.55828500 1.0
O O11 1 0.89406100 0.02781100 0.05828500 1.0
O O12 1 0.76664900 0.43676000 0.54244000 1.0
O O13 1 0.76664900 0.56324000 0.04244000 1.0
O O14 1 0.23333400 0.08795100 0.44836200 1.0
O O15 1 0.23333400 0.91204900 0.94836200 1.0
O O16 1 0.31164300 0.29813400 0.72767700 1.0
O O17 1 0.31164300 0.70186600 0.22767700 1.0
O O18 1 0.66669900 0.22100200 0.27266400 1.0
O O19 1 0.66669900 0.77899800 0.77266400 1.0
|
[
[
3.0528297108330675,
2.916073696536001,
6.654181685051656
],
[
6.147712691608917,
0.2432968034640006,
2.2420895758055757
],
[
6.185160775676305,
3.108738428367,
4.448089686319817
],
[
3.090277794900455,
0.050632071633001006,
0.012264655565898664
],
[
3.118812615983208,
3.4695385394669995,
2.2436418086992487
],
[
0.023929635207359412,
6.008572960533,
6.655733917945329
],
[
0.002556373342121323,
3.1910021174460006,
0.007176614579982735
],
[
3.09743935411797,
6.287109382554,
4.4430016453339025
],
[
2.0192006929135484,
4.52314437003,
4.835201041975161
],
[
5.114083673689399,
4.95496712997,
0.42310893272908057
],
[
4.111391106045716,
1.7554157559510009,
3.9240216955507234
],
[
1.0165081252698664,
1.4039547440490006,
8.336113804796803
],
[
4.801964725078154,
5.13865293084,
4.066864753487888
],
[
1.7070817443023045,
4.3394585691600005,
8.478956862733968
],
[
1.3309729951805387,
1.023945660309,
4.8859505579213085
],
[
4.425855975956388,
2.1354248396910003,
0.47385844867522664
],
[
2.575153092048199,
6.014594720706,
2.4193650415828123
],
[
5.6700360728240495,
3.4635167792940007,
6.8551900723367325
],
[
3.750781530891675,
0.1832308515180005,
6.449789980720537
],
[
0.6558985501158254,
2.976139648482001,
2.013964949966618
]
] |
[
[
6.189765961551699,
0,
0.023732921507838678
],
[
-3.869112970145573e-16,
6.318741,
3.869112970145573e-16
],
[
0,
0,
8.84791714
]
] |
[
56,
56,
38,
38,
38,
38,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.510928
| 2.2417
| 0.011262
| 7
| 7
|
[
"Ba",
"O",
"Sr",
"U"
] |
mp-979286
|
mp-979286
|
Xe
|
# generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69748932
_cell_length_b 4.69748932
_cell_length_c 4.69748937
_cell_angle_alpha 81.29363801
_cell_angle_beta 81.29363801
_cell_angle_gamma 81.29362496
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe
_chemical_formula_sum Xe1
_cell_volume 100.40250473
_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
Xe Xe0 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11983642
_cell_length_b 6.11983642
_cell_length_c 9.28657397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe
_chemical_formula_sum Xe3
_cell_volume 301.20749988
_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
Xe Xe0 1 0.33333333 0.66666667 0.16666667 1.0
Xe Xe1 1 1.00000000 1.00000000 0.50000000 1.0
Xe Xe2 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
2.626911892596003,
2.3015283963845645,
3.059806364976133
]
] |
[
[
4.643360550160151,
0,
0.7110616799761327
],
[
0.6104632350318552,
4.603056792769129,
0.7110616799761327
],
[
0,
0,
4.69748937
]
] |
[
54
] |
[
1,
1,
1
] | 0.006008
| 6.396
| 0.006008
| 166
| 166
|
[
"Xe"
] |
mp-1102285
|
mp-1102285
|
AlPS4
|
# generated using pymatgen
data_AlPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75862000
_cell_length_b 5.75862000
_cell_length_c 9.67129400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPS4
_chemical_formula_sum 'Al2 P2 S8'
_cell_volume 320.71659187
_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
Al Al0 1 0.50000000 0.50000000 0.75000000 1
Al Al1 1 0.50000000 0.50000000 0.25000000 1
P P2 1 0.00000000 0.50000000 0.75000000 1
P P3 1 0.50000000 0.00000000 0.25000000 1
S S4 1 0.22351200 0.30324300 0.62958000 1
S S5 1 0.77648800 0.69675700 0.62958000 1
S S6 1 0.22351200 0.69675700 0.87042000 1
S S7 1 0.77648800 0.30324300 0.87042000 1
S S8 1 0.30324300 0.77648800 0.37042000 1
S S9 1 0.69675700 0.22351200 0.37042000 1
S S10 1 0.69675700 0.77648800 0.12958000 1
S S11 1 0.30324300 0.22351200 0.12958000 1
|
# generated using pymatgen
data_AlPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75862000
_cell_length_b 5.75862000
_cell_length_c 9.67129400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPS4
_chemical_formula_sum 'Al2 P2 S8'
_cell_volume 320.71659187
_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
Al Al0 1 0.50000000 0.50000000 0.75000000 1.0
Al Al1 1 0.50000000 0.50000000 0.25000000 1.0
P P2 1 0.00000000 0.50000000 0.75000000 1.0
P P3 1 0.50000000 0.00000000 0.25000000 1.0
S S4 1 0.22351200 0.30324300 0.62958000 1.0
S S5 1 0.77648800 0.69675700 0.62958000 1.0
S S6 1 0.22351200 0.69675700 0.87042000 1.0
S S7 1 0.77648800 0.30324300 0.87042000 1.0
S S8 1 0.30324300 0.77648800 0.37042000 1.0
S S9 1 0.69675700 0.22351200 0.37042000 1.0
S S10 1 0.69675700 0.77648800 0.12958000 1.0
S S11 1 0.30324300 0.22351200 0.12958000 1.0
|
[
[
2.87931,
2.87931,
7.2534705
],
[
2.87931,
2.87931,
2.4178235000000003
],
[
-1.7630688876264827e-16,
2.87931,
7.2534705
],
[
2.87931,
0,
2.4178235
],
[
1.2871206734399998,
1.74626120466,
6.08885327652
],
[
4.471499326559999,
4.01235879534,
6.088853276520001
],
[
1.2871206734399996,
4.01235879534,
8.41808772348
],
[
4.471499326559999,
1.74626120466,
8.41808772348
],
[
1.7462612046599997,
4.471499326559999,
3.5824407234800004
],
[
4.01235879534,
1.2871206734399998,
3.5824407234800004
],
[
4.01235879534,
4.471499326559999,
1.2532062765200005
],
[
1.74626120466,
1.2871206734399998,
1.25320627652
]
] |
[
[
5.75862,
0,
3.5261377752529654e-16
],
[
-3.5261377752529654e-16,
5.75862,
3.5261377752529654e-16
],
[
0,
0,
9.671294
]
] |
[
13,
13,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.92053
| 2.8618
| 0.003773
| 112
| 112
|
[
"Al",
"P",
"S"
] |
mp-27453
|
mp-27453
|
Li7SbO6
|
# generated using pymatgen
data_Li7SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88613624
_cell_length_b 5.88613624
_cell_length_c 5.88613705
_cell_angle_alpha 57.13307666
_cell_angle_beta 57.13307666
_cell_angle_gamma 57.13307982
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7SbO6
_chemical_formula_sum 'Li7 Sb1 O6'
_cell_volume 134.67734956
_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 0.65540600 0.65540600 0.65540600 1
Li Li1 1 0.72427600 0.12079800 0.49876200 1
Li Li2 1 0.49876200 0.72427600 0.12079800 1
Li Li3 1 0.12079800 0.49876200 0.72427600 1
Li Li4 1 0.23608600 0.93610900 0.48712000 1
Li Li5 1 0.48712000 0.23608600 0.93610900 1
Li Li6 1 0.93610900 0.48712000 0.23608600 1
Sb Sb7 1 0.00143300 0.00143300 0.00143300 1
O O8 1 0.07581500 0.79900900 0.37502900 1
O O9 1 0.88299400 0.23254600 0.64461800 1
O O10 1 0.64461800 0.88299400 0.23254600 1
O O11 1 0.79900900 0.37502900 0.07581500 1
O O12 1 0.37502900 0.07581500 0.79900900 1
O O13 1 0.23254600 0.64461800 0.88299400 1
|
# generated using pymatgen
data_Li7SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62925405
_cell_length_b 5.62925405
_cell_length_c 14.72256509
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7SbO6
_chemical_formula_sum 'Li21 Sb3 O18'
_cell_volume 404.03204650
_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 0.33333333 0.66666667 0.01126067 1.0
Li Li1 1 0.28251667 0.94299733 0.21872133 1.0
Li Li2 1 0.66048067 0.71748333 0.21872133 1.0
Li Li3 1 0.05700267 0.33951933 0.21872133 1.0
Li Li4 1 0.39931833 0.34964767 0.11356167 1.0
Li Li5 1 0.95032933 0.60068167 0.11356167 1.0
Li Li6 1 0.65035233 0.04967067 0.11356167 1.0
Li Li7 1 0.00000000 0.00000000 0.34459400 1.0
Li Li8 1 0.94918333 0.27633067 0.55205467 1.0
Li Li9 1 0.32714733 0.05081667 0.55205467 1.0
Li Li10 1 0.72366933 0.67285267 0.55205467 1.0
Li Li11 1 0.06598500 0.68298100 0.44689500 1.0
Li Li12 1 0.61699600 0.93401500 0.44689500 1.0
Li Li13 1 0.31701900 0.38300400 0.44689500 1.0
Li Li14 1 0.66666667 0.33333333 0.67792733 1.0
Li Li15 1 0.61585000 0.60966400 0.88538800 1.0
Li Li16 1 0.99381400 0.38415000 0.88538800 1.0
Li Li17 1 0.39033600 0.00618600 0.88538800 1.0
Li Li18 1 0.73265167 0.01631433 0.78022833 1.0
Li Li19 1 0.28366267 0.26734833 0.78022833 1.0
Li Li20 1 0.98368567 0.71633733 0.78022833 1.0
Sb Sb21 1 0.66666667 0.33333333 0.33190033 1.0
Sb Sb22 1 0.33333333 0.66666667 0.66523367 1.0
Sb Sb23 1 0.00000000 0.00000000 0.99856700 1.0
O O24 1 0.37492200 0.32586400 0.25004900 1.0
O O25 1 0.27543467 0.96294133 0.07994733 1.0
O O26 1 0.68750667 0.72456533 0.07994733 1.0
O O27 1 0.67413600 0.04905800 0.25004900 1.0
O O28 1 0.95094200 0.62507800 0.25004900 1.0
O O29 1 0.03705867 0.31249333 0.07994733 1.0
O O30 1 0.04158867 0.65919733 0.58338233 1.0
O O31 1 0.94210133 0.29627467 0.41328067 1.0
O O32 1 0.35417333 0.05789867 0.41328067 1.0
O O33 1 0.34080267 0.38239133 0.58338233 1.0
O O34 1 0.61760867 0.95841133 0.58338233 1.0
O O35 1 0.70372533 0.64582667 0.41328067 1.0
O O36 1 0.70825533 0.99253067 0.91671567 1.0
O O37 1 0.60876800 0.62960800 0.74661400 1.0
O O38 1 0.02084000 0.39123200 0.74661400 1.0
O O39 1 0.00746933 0.71572467 0.91671567 1.0
O O40 1 0.28427533 0.29174467 0.91671567 1.0
O O41 1 0.37039200 0.97916000 0.74661400 1.0
|
[
[
4.380180349799184,
3.0331891651812533,
3.7272785213170363
],
[
1.8568770916384665,
3.3519163935039007,
6.137034524881462
],
[
4.448236713191857,
2.308247856144332,
7.15443493419972
],
[
2.675951428861061,
0.559047651037014,
5.52999778088733
],
[
5.038686484174868,
1.0925952726264048,
5.160623531509727
],
[
2.0143962966151236,
2.2543692095328574,
3.952038607074077
],
[
4.036377732429343,
4.332269884970016,
5.83635480314618
],
[
0.009576962129217966,
0.006631858838193022,
5.868547222222634
],
[
4.082126975088812,
0.3508683725175184,
6.770312150358157
],
[
2.685396312534736,
4.08645608023127,
4.414544346535523
],
[
5.48660430904312,
2.9832627917364327,
5.523756391779499
],
[
3.243760626074577,
3.697777319222449,
7.575733952629679
],
[
1.0270746096457248,
1.7356171585685212,
5.62904624793688
],
[
3.591409362678971,
1.0762123135983492,
3.772885775953009
]
] |
[
[
4.943961820901585,
0,
2.691791835514122
],
[
1.7391938868569397,
4.627954527699248,
2.691791835514122
],
[
0,
0,
5.88613705
]
] |
[
3,
3,
3,
3,
3,
3,
3,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.146407
| 3.5037
| 0.022526
| 146
| 146
|
[
"Li",
"O",
"Sb"
] |
mp-1223222
|
mp-1223222
|
La4C2I5
|
# generated using pymatgen
data_La4C2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.48236015
_cell_length_b 10.48236015
_cell_length_c 9.03188206
_cell_angle_alpha 76.51889462
_cell_angle_beta 76.51889462
_cell_angle_gamma 22.89402434
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4C2I5
_chemical_formula_sum 'La4 C2 I5'
_cell_volume 374.99952311
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50097900 0.50097900 0.80934000 1
La La1 1 0.49902100 0.49902100 0.19066000 1
La La2 1 0.15143800 0.15143800 0.91758600 1
La La3 1 0.84856200 0.84856200 0.08241400 1
C C4 1 0.03520600 0.03520600 0.98275000 1
C C5 1 0.96479400 0.96479400 0.01725000 1
I I6 1 0.66175300 0.66175300 0.64222500 1
I I7 1 0.33824700 0.33824700 0.35777500 1
I I8 1 0.00000000 0.00000000 0.50000000 1
I I9 1 0.33423700 0.33423700 0.81383600 1
I I10 1 0.66576300 0.66576300 0.18616400 1
|
# generated using pymatgen
data_La4C2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.54770399
_cell_length_b 4.16069200
_cell_length_c 9.03188206
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.76003201
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4C2I5
_chemical_formula_sum 'La8 C4 I10'
_cell_volume 749.99904585
_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 0.99902100 0.50000000 0.80934000 1.0
La La1 1 0.50097900 0.00000000 0.19066000 1.0
La La2 1 0.84856200 0.00000000 0.91758600 1.0
La La3 1 0.65143800 0.50000000 0.08241400 1.0
La La4 1 0.49902100 0.00000000 0.80934000 1.0
La La5 1 0.00097900 0.50000000 0.19066000 1.0
La La6 1 0.34856200 0.50000000 0.91758600 1.0
La La7 1 0.15143800 0.00000000 0.08241400 1.0
C C8 1 0.96479400 0.00000000 0.98275000 1.0
C C9 1 0.53520600 0.50000000 0.01725000 1.0
C C10 1 0.46479400 0.50000000 0.98275000 1.0
C C11 1 0.03520600 0.00000000 0.01725000 1.0
I I12 1 0.83824700 0.50000000 0.64222500 1.0
I I13 1 0.66175300 0.00000000 0.35777500 1.0
I I14 1 0.00000000 0.00000000 0.50000000 1.0
I I15 1 0.66576300 0.00000000 0.81383600 1.0
I I16 1 0.83423700 0.50000000 0.18616400 1.0
I I17 1 0.33824700 0.00000000 0.64222500 1.0
I I18 1 0.16175300 0.50000000 0.35777500 1.0
I I19 1 0.50000000 0.50000000 0.50000000 1.0
I I20 1 0.16576300 0.50000000 0.81383600 1.0
I I21 1 0.33423700 0.00000000 0.18616400 1.0
|
[
[
1.6899087253063472,
7.1000735487232145,
8.345665642395057
],
[
1.96166906634607,
1.672597453232966,
-0.7945977971630106
],
[
3.0691616003225732,
8.049680094000964,
4.674787768818496
],
[
0.5824161913298429,
0.7229909079552176,
2.876280076413547
],
[
3.5153647587527055,
8.621342427172438,
6.878375639023406
],
[
0.1362130328997112,
0.151328574783744,
0.6726922062086313
],
[
1.1055334585195846,
5.634028634231309,
5.459710612247718
],
[
2.546044333132832,
3.138642367724873,
2.0913572329843224
],
[
-0.21317624100012209,
4.386335500978091,
-1.052777350425909
],
[
2.3679540942366657,
7.139515477548011,
1.211853171170438
],
[
1.2836236974157509,
1.6331555244081708,
6.339214674061606
]
] |
[
[
4.077930273652661,
0,
-0.8257376039161406
],
[
-0.42635248200024417,
8.772671001956182,
-2.105554700851818
],
[
0,
0,
10.48236015
]
] |
[
57,
57,
57,
57,
6,
6,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.358756
| 0
| 0
| 12
| 12
|
[
"C",
"I",
"La"
] |
mp-9675
|
mp-9675
|
Cs3BP2
|
# generated using pymatgen
data_Cs3BP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00097558
_cell_length_b 7.00097558
_cell_length_c 9.91498589
_cell_angle_alpha 75.98825453
_cell_angle_beta 75.98825453
_cell_angle_gamma 89.18465940
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3BP2
_chemical_formula_sum 'Cs6 B2 P4'
_cell_volume 456.97203359
_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 0.34217800 0.65782200 0.25000000 1
Cs Cs1 1 0.65782200 0.34217800 0.75000000 1
Cs Cs2 1 0.15295200 0.25644600 0.02134500 1
Cs Cs3 1 0.74355400 0.84704800 0.47865500 1
Cs Cs4 1 0.84704800 0.74355400 0.97865500 1
Cs Cs5 1 0.25644600 0.15295200 0.52134500 1
B B6 1 0.71255900 0.28744100 0.25000000 1
B B7 1 0.28744100 0.71255900 0.75000000 1
P P8 1 0.83355700 0.40269200 0.35034900 1
P P9 1 0.59730800 0.16644300 0.14965100 1
P P10 1 0.40269200 0.83355700 0.85034900 1
P P11 1 0.16644300 0.59730800 0.64965100 1
|
# generated using pymatgen
data_Cs3BP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97107000
_cell_length_b 9.83017800
_cell_length_c 9.91498589
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.87687282
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3BP2
_chemical_formula_sum 'Cs12 B4 P8'
_cell_volume 913.94406626
_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 0.00000000 0.65782200 0.25000000 1.0
Cs Cs1 1 0.00000000 0.34217800 0.75000000 1.0
Cs Cs2 1 0.29530100 0.55174700 0.02134500 1.0
Cs Cs3 1 0.70469900 0.55174700 0.47865500 1.0
Cs Cs4 1 0.70469900 0.44825300 0.97865500 1.0
Cs Cs5 1 0.29530100 0.44825300 0.52134500 1.0
Cs Cs6 1 0.50000000 0.15782200 0.25000000 1.0
Cs Cs7 1 0.50000000 0.84217800 0.75000000 1.0
Cs Cs8 1 0.79530100 0.05174700 0.02134500 1.0
Cs Cs9 1 0.20469900 0.05174700 0.47865500 1.0
Cs Cs10 1 0.20469900 0.94825300 0.97865500 1.0
Cs Cs11 1 0.79530100 0.94825300 0.52134500 1.0
B B12 1 0.00000000 0.28744100 0.25000000 1.0
B B13 1 0.00000000 0.71255900 0.75000000 1.0
B B14 1 0.50000000 0.78744100 0.25000000 1.0
B B15 1 0.50000000 0.21255900 0.75000000 1.0
P P16 1 0.88187550 0.28456750 0.35034900 1.0
P P17 1 0.11812450 0.28456750 0.14965100 1.0
P P18 1 0.88187550 0.71543250 0.85034900 1.0
P P19 1 0.11812450 0.71543250 0.64965100 1.0
P P20 1 0.38187550 0.78456750 0.35034900 1.0
P P21 1 0.61812450 0.78456750 0.14965100 1.0
P P22 1 0.38187550 0.21543250 0.85034900 1.0
P P23 1 0.61812450 0.21543250 0.64965100 1.0
|
[
[
2.11358700447275,
4.463396217306836,
4.173828269144821
],
[
4.35876011359772,
2.321716195027862,
9.131321214144823
],
[
0.9568070082763616,
1.7400149376935838,
0.9055984712048466
],
[
4.779388160903017,
5.747315898643281,
7.442058067084796
],
[
5.515540109794109,
5.045097474641114,
12.399551012084798
],
[
1.6929589571674526,
1.0377965136914167,
5.863091416204846
],
[
4.748103932818657,
1.950319496913898,
4.173828269144821
],
[
1.724243185251813,
4.834792915420801,
9.131321214144823
],
[
5.533085881225396,
2.732310487547884,
5.569248567595974
],
[
4.004000346928365,
1.129334465246224,
2.778407970693669
],
[
2.4683467711421048,
5.655777947088474,
10.526741512595974
],
[
0.9392612368450746,
4.052801924786813,
7.735900915693669
]
] |
[
[
6.79266934087327,
0,
1.6950817966448213
],
[
-0.32032222280280037,
6.785112412334698,
1.6950817966448213
],
[
0,
0,
9.91498589
]
] |
[
55,
55,
55,
55,
55,
55,
5,
5,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.387558
| 1.696
| 0
| 15
| 15
|
[
"B",
"Cs",
"P"
] |
mp-756428
|
mp-756428
|
LaTh4O10
|
# generated using pymatgen
data_LaTh4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91409220
_cell_length_b 6.91409220
_cell_length_c 6.91409220
_cell_angle_alpha 99.58962675
_cell_angle_beta 99.58962675
_cell_angle_gamma 131.82206709
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTh4O10
_chemical_formula_sum 'La1 Th4 O10'
_cell_volume 224.86343938
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.00000000 1
Th Th1 1 0.89950600 0.70051000 0.60001600 1
Th Th2 1 0.10049400 0.29949000 0.39998400 1
Th Th3 1 0.70051000 0.10049400 0.80100400 1
Th Th4 1 0.29949000 0.89950600 0.19899600 1
O O5 1 0.03983900 0.14277600 0.69360800 1
O O6 1 0.55083100 0.65376900 0.69360800 1
O O7 1 0.85722400 0.55083100 0.89706300 1
O O8 1 0.25000000 0.75000000 0.50000000 1
O O9 1 0.75000000 0.25000000 0.50000000 1
O O10 1 0.44916900 0.34623100 0.30639200 1
O O11 1 0.96016100 0.85722400 0.30639200 1
O O12 1 0.34623100 0.03983900 0.89706300 1
O O13 1 0.14277600 0.44916900 0.10293700 1
O O14 1 0.65376900 0.96016100 0.10293700 1
|
# generated using pymatgen
data_LaTh4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92646399
_cell_length_b 8.92646399
_cell_length_c 5.64403800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTh4O10
_chemical_formula_sum 'La2 Th8 O20'
_cell_volume 449.72687794
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.50000000 1.0
La La1 1 0.50000000 0.50000000 0.00000000 1.0
Th Th2 1 0.20051000 0.39950600 0.50000000 1.0
Th Th3 1 0.79949000 0.60049400 0.50000000 1.0
Th Th4 1 0.10049400 0.70051000 0.00000000 1.0
Th Th5 1 0.89950600 0.29949000 0.00000000 1.0
Th Th6 1 0.70051000 0.89950600 0.00000000 1.0
Th Th7 1 0.29949000 0.10049400 0.00000000 1.0
Th Th8 1 0.60049400 0.20051000 0.50000000 1.0
Th Th9 1 0.39950600 0.79949000 0.50000000 1.0
O O10 1 0.89827250 0.79533550 0.75549650 1.0
O O11 1 0.89827250 0.79533550 0.24450350 1.0
O O12 1 0.29533550 0.60172750 0.74450350 1.0
O O13 1 0.00000000 0.50000000 0.25000000 1.0
O O14 1 0.00000000 0.50000000 0.75000000 1.0
O O15 1 0.10172750 0.20466450 0.75549650 1.0
O O16 1 0.10172750 0.20466450 0.24450350 1.0
O O17 1 0.29533550 0.60172750 0.25549650 1.0
O O18 1 0.70466450 0.39827250 0.25549650 1.0
O O19 1 0.70466450 0.39827250 0.74450350 1.0
O O20 1 0.39827250 0.29533550 0.25549650 1.0
O O21 1 0.39827250 0.29533550 0.74450350 1.0
O O22 1 0.79533550 0.10172750 0.24450350 1.0
O O23 1 0.50000000 0.00000000 0.75000000 1.0
O O24 1 0.50000000 0.00000000 0.25000000 1.0
O O25 1 0.60172750 0.70466450 0.25549650 1.0
O O26 1 0.60172750 0.70466450 0.74450350 1.0
O O27 1 0.79533550 0.10172750 0.75549650 1.0
O O28 1 0.20466450 0.89827250 0.75549650 1.0
O O29 1 0.20466450 0.89827250 0.24450350 1.0
|
[
[
2.576257245965977,
4.570508116783501e-16,
8.065912423836666
],
[
2.063592359294671,
3.7872789251502237,
2.29848929811567
],
[
5.665179379014815,
2.5246842977475383,
8.071063573578332
],
[
3.6067189245660902,
5.055907789393998,
5.761095829870339
],
[
4.122052813743397,
1.256055433503764,
4.608457041823664
],
[
4.1012572654575195,
4.37802818710767,
8.036009585751664
],
[
6.734156103233305,
4.378028187107671,
9.213146814937403
],
[
5.679614148568538,
5.662228664622335,
4.657731165249753
],
[
2.576257246171755,
3.155981611448882,
4.608866323928668
],
[
5.152514492137732,
3.155981611448881,
5.760686547765334
],
[
0.994615635076182,
1.9339350357900906,
1.1564060567565984
],
[
3.6275144728519675,
1.9339350357900915,
2.3335432859423384
],
[
3.0467204633072447,
5.662228664622335,
3.4805824115200608
],
[
2.0491575897409486,
0.6497345582754273,
5.7118217064442485
],
[
4.682051275002242,
0.6497345582754279,
6.888970460173941
]
] |
[
[
5.152514491931955,
0,
2.303640447673333
],
[
2.576257246377532,
6.311963222897762,
1.1518202240206687
],
[
0,
0,
6.9140922
]
] |
[
57,
90,
90,
90,
90,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -4.126057
| 0
| 0.013865
| 87
| 87
|
[
"La",
"O",
"Th"
] |
mp-1226546
|
mp-1226546
|
CeUO4
|
# generated using pymatgen
data_CeUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63796729
_cell_length_b 6.63796729
_cell_length_c 6.63796686
_cell_angle_alpha 33.84796972
_cell_angle_beta 33.84796972
_cell_angle_gamma 33.84796556
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeUO4
_chemical_formula_sum 'Ce1 U1 O4'
_cell_volume 80.86362113
_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
U U1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.61941000 0.61941000 0.61941000 1
O O3 1 0.12969000 0.12969000 0.12969000 1
O O4 1 0.87031000 0.87031000 0.87031000 1
O O5 1 0.38059000 0.38059000 0.38059000 1
|
# generated using pymatgen
data_CeUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86466017
_cell_length_b 3.86466017
_cell_length_c 18.75517728
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeUO4
_chemical_formula_sum 'Ce3 U3 O12'
_cell_volume 242.59085602
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.66666667 0.33333333 0.33333333 1.0
Ce Ce2 1 0.33333333 0.66666667 0.66666667 1.0
U U3 1 0.66666667 0.33333333 0.83333333 1.0
U U4 1 0.33333333 0.66666667 0.16666667 1.0
U U5 1 1.00000000 1.00000000 0.50000000 1.0
O O6 1 0.66666667 0.33333333 0.95274333 1.0
O O7 1 0.33333333 0.66666667 0.79635667 1.0
O O8 1 0.00000000 0.00000000 0.87031000 1.0
O O9 1 0.66666667 0.33333333 0.71392333 1.0
O O10 1 0.33333333 0.66666667 0.28607667 1.0
O O11 1 0.00000000 0.00000000 0.12969000 1.0
O O12 1 0.66666667 0.33333333 0.20364333 1.0
O O13 1 0.33333333 0.66666667 0.04725667 1.0
O O14 1 0.00000000 0.00000000 0.61941000 1.0
O O15 1 0.66666667 0.33333333 0.46302333 1.0
O O16 1 0.33333333 0.66666667 0.53697667 1.0
O O17 1 0.00000000 0.00000000 0.38059000 1.0
|
[
[
0,
0,
0
],
[
2.6873870924220498,
1.6474214270556051,
4.443996111563098
],
[
3.3291888778342837,
2.0408586122650245,
2.3347527719161985
],
[
0.6970544640324312,
0.42730816974968283,
4.347138883123636
],
[
4.677719720811669,
2.867534684361528,
4.5408533400025615
],
[
2.045585307009816,
1.2539842418461853,
6.553239451209999
]
] |
[
[
3.6972890027106393,
0,
1.125012681563098
],
[
1.6774851821334604,
3.2948428541112103,
1.125012681563098
],
[
0,
0,
6.63796686
]
] |
[
58,
92,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.906272
| 0
| 0.006856
| 166
| 166
|
[
"Ce",
"O",
"U"
] |
mp-823
|
mp-823
|
TiCo
|
# generated using pymatgen
data_TiCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97807700
_cell_length_b 2.97807700
_cell_length_c 2.97807700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCo
_chemical_formula_sum 'Ti1 Co1'
_cell_volume 26.41239402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TiCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97807700
_cell_length_b 2.97807700
_cell_length_c 2.97807700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCo
_chemical_formula_sum 'Ti1 Co1'
_cell_volume 26.41239402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.4890385,
1.4890385,
1.4890385000000002
]
] |
[
[
2.978077,
0,
1.823546232832176e-16
],
[
-1.823546232832176e-16,
2.978077,
1.823546232832176e-16
],
[
0,
0,
2.978077
]
] |
[
22,
27
] |
[
1,
1,
1
] | -0.400517
| 0
| 0
| 221
| 221
|
[
"Ti",
"Co"
] |
mp-19126
|
mp-19126
|
NdCrO4
|
# generated using pymatgen
data_NdCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16762899
_cell_length_b 6.16762899
_cell_length_c 6.16762899
_cell_angle_alpha 105.84779494
_cell_angle_beta 105.84779494
_cell_angle_gamma 116.98996068
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCrO4
_chemical_formula_sum 'Nd2 Cr2 O8'
_cell_volume 178.24478817
_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
Nd Nd1 1 0.25000000 0.75000000 0.50000000 1
Cr Cr2 1 0.75000000 0.25000000 0.50000000 1
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.33125000 0.51152000 0.18027000 1
O O5 1 0.40098000 0.08125000 0.31973000 1
O O6 1 0.76152000 0.08125000 0.68027000 1
O O7 1 0.33125000 0.15098000 0.81973000 1
O O8 1 0.84902000 0.66875000 0.18027000 1
O O9 1 0.91875000 0.23848000 0.31973000 1
O O10 1 0.91875000 0.59902000 0.68027000 1
O O11 1 0.48848000 0.66875000 0.81973000 1
|
# generated using pymatgen
data_NdCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43662200
_cell_length_b 7.43662200
_cell_length_c 6.44607600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCrO4
_chemical_formula_sum 'Nd4 Cr4 O16'
_cell_volume 356.48957668
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.25000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd2 1 0.00000000 0.50000000 0.75000000 1.0
Nd Nd3 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr4 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.00000000 0.75000000 1.0
Cr Cr6 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.00000000 0.50000000 0.25000000 1.0
O O8 1 0.68027000 0.00000000 0.91875000 1.0
O O9 1 0.50000000 0.31973000 0.16875000 1.0
O O10 1 0.50000000 0.68027000 0.16875000 1.0
O O11 1 0.81973000 0.50000000 0.41875000 1.0
O O12 1 0.50000000 0.18027000 0.58125000 1.0
O O13 1 0.31973000 0.50000000 0.83125000 1.0
O O14 1 0.68027000 0.50000000 0.83125000 1.0
O O15 1 0.00000000 0.31973000 0.08125000 1.0
O O16 1 0.18027000 0.50000000 0.41875000 1.0
O O17 1 0.00000000 0.81973000 0.66875000 1.0
O O18 1 0.00000000 0.18027000 0.66875000 1.0
O O19 1 0.31973000 0.00000000 0.91875000 1.0
O O20 1 0.00000000 0.68027000 0.08125000 1.0
O O21 1 0.81973000 0.00000000 0.33125000 1.0
O O22 1 0.18027000 0.00000000 0.33125000 1.0
O O23 1 0.50000000 0.81973000 0.58125000 1.0
|
[
[
0,
0,
0
],
[
3.602951371827191,
1.217725977640766,
1.3995410126056966
],
[
-1.0575472255059293,
3.653177932922299,
1.3995410126733776
],
[
1.2727020731606307,
2.4354519552815326,
4.483355507639537
],
[
1.0915209434397686,
4.135494838146253,
-1.444501285282739
],
[
0.441567809055693,
4.475142967829816,
1.6393132097266998
],
[
-1.6975883606841249,
4.475142967829816,
0.022884215026743124
],
[
2.312957102264918,
2.3793391422318457,
3.1066987099685006
],
[
-0.226412961400991,
1.613486920374015,
4.243583310586215
],
[
-0.8763660957850676,
1.9531350500575784,
1.159768815595654
],
[
-2.0978022546102166,
3.7092907459719857,
2.776197810344415
],
[
1.9127432083388263,
1.613486920374015,
-0.3076166847138282
]
] |
[
[
5.9332006704937506,
0,
-1.6842734824281445
],
[
-3.387796524172489,
4.870903910563065,
-1.684273482292782
],
[
0,
0,
6.167628990000001
]
] |
[
60,
60,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.738851
| 0.3342
| 0
| 141
| 141
|
[
"Cr",
"Nd",
"O"
] |
mp-1207579
|
mp-1207579
|
Yb5As3
|
# generated using pymatgen
data_Yb5As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49148772
_cell_length_b 8.49148772
_cell_length_c 6.67274900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999781
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5As3
_chemical_formula_sum 'Yb10 As6'
_cell_volume 416.68033231
_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 0.33333300 0.66666700 0.00000000 1
Yb Yb1 1 0.66666700 0.33333300 0.00000000 1
Yb Yb2 1 0.66666700 0.33333300 0.50000000 1
Yb Yb3 1 0.33333300 0.66666700 0.50000000 1
Yb Yb4 1 0.25568600 0.00000000 0.25000000 1
Yb Yb5 1 0.74431400 0.00000000 0.75000000 1
Yb Yb6 1 0.00000000 0.25568600 0.25000000 1
Yb Yb7 1 0.00000000 0.74431400 0.75000000 1
Yb Yb8 1 0.74431400 0.74431400 0.25000000 1
Yb Yb9 1 0.25568600 0.25568600 0.75000000 1
As As10 1 0.61003400 0.00000000 0.25000000 1
As As11 1 0.38996600 0.00000000 0.75000000 1
As As12 1 0.00000000 0.61003400 0.25000000 1
As As13 1 0.00000000 0.38996600 0.75000000 1
As As14 1 0.38996600 0.38996600 0.25000000 1
As As15 1 0.61003400 0.61003400 0.75000000 1
|
# generated using pymatgen
data_Yb5As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49148772
_cell_length_b 8.49148772
_cell_length_c 6.67274900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5As3
_chemical_formula_sum 'Yb10 As6'
_cell_volume 416.68032319
_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 0.33333333 0.66666667 0.00000000 1.0
Yb Yb1 1 0.66666667 0.33333333 0.00000000 1.0
Yb Yb2 1 0.66666667 0.33333333 0.50000000 1.0
Yb Yb3 1 0.33333333 0.66666667 0.50000000 1.0
Yb Yb4 1 0.25568600 0.00000000 0.25000000 1.0
Yb Yb5 1 0.74431400 0.00000000 0.75000000 1.0
Yb Yb6 1 0.00000000 0.25568600 0.25000000 1.0
Yb Yb7 1 0.00000000 0.74431400 0.75000000 1.0
Yb Yb8 1 0.74431400 0.74431400 0.25000000 1.0
Yb Yb9 1 0.25568600 0.25568600 0.75000000 1.0
As As10 1 0.61003400 0.00000000 0.25000000 1.0
As As11 1 0.38996600 0.00000000 0.75000000 1.0
As As12 1 0.00000000 0.61003400 0.25000000 1.0
As As13 1 0.00000000 0.38996600 0.75000000 1.0
As As14 1 0.38996600 0.38996600 0.25000000 1.0
As As15 1 0.61003400 0.61003400 0.75000000 1.0
|
[
[
6.672749000000001,
4.902562829151624,
-1.873892361372492e-7
],
[
6.6727490000000005,
2.451281414575812,
4.245743766305383
],
[
3.3363745000000007,
2.451281414575812,
4.245743766305383
],
[
3.3363745000000016,
4.902562829151624,
-1.873892361372492e-7
],
[
5.0045617500000015,
5.473569224425742,
3.160166386197392
],
[
1.6681872500000006,
1.8802750193016922,
1.085577192718755
],
[
5.00456175,
1.825341921565834e-16,
2.17115452917592
],
[
1.66818725,
4.973827507051661e-16,
6.320333190824079
],
[
5.004561750000001,
1.880275019301693,
-1.085577336457166
],
[
1.668187250000002,
5.473569224425742,
5.331320915373313
],
[
5.004561750000001,
2.8677492243494136,
1.6556956404956154
],
[
1.6681872500000017,
4.4860950193780225,
2.5900479384205344
],
[
5.00456175,
5.767610856688877e-16,
5.180096219782479
],
[
1.66818725,
3.610692679227792e-16,
3.3113915002175194
],
[
5.0045617500000015,
4.4860950193780225,
-2.590048281361947
],
[
1.6681872500000003,
2.8677492243494136,
-1.655695859721906
]
] |
[
[
6.672749,
0,
4.085880352181851e-16
],
[
2.8154697888318986e-15,
7.353844243727436,
-4.245744141083854
],
[
0,
0,
8.49148772
]
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -1.126194
| 0
| 0
| 193
| 193
|
[
"As",
"Yb"
] |
mp-978293
|
mp-978293
|
Mg3Pb
|
# generated using pymatgen
data_Mg3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67548741
_cell_length_b 5.67548741
_cell_length_c 5.67548741
_cell_angle_alpha 132.55268788
_cell_angle_beta 132.55268788
_cell_angle_gamma 69.35750474
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Pb
_chemical_formula_sum 'Mg3 Pb1'
_cell_volume 97.33849699
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1
Mg Mg1 1 0.75000000 0.25000000 0.50000000 1
Mg Mg2 1 0.25000000 0.75000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56679000
_cell_length_b 4.56679000
_cell_length_c 9.33453200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Pb
_chemical_formula_sum 'Mg6 Pb2'
_cell_volume 194.67699375
_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 0.50000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.75000000 1.0
Mg Mg2 1 0.00000000 0.50000000 0.75000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.25000000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.25000000 1.0
Pb Pb6 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.6867204302374932,
2.051085275574695,
-1.8373374286266195
],
[
2.933800483393209,
1.0255426377873476,
1.00040627635147
],
[
0.4396403770817772,
3.0766279133620427,
1.0004062763952883
],
[
0,
0,
0
]
] |
[
[
4.180880536548925,
0,
-1.8373374286704398
],
[
-0.8074396760739387,
4.102170551149389,
-1.8373374285828017
],
[
0,
0,
5.67548741
]
] |
[
12,
12,
12,
82
] |
[
1,
1,
1
] | -0.036075
| 0
| 0.013335
| 139
| 139
|
[
"Mg",
"Pb"
] |
mp-4439
|
mp-4439
|
Pr(SiNi)2
|
# generated using pymatgen
data_Pr(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61402646
_cell_length_b 5.61402646
_cell_length_c 5.61402646
_cell_angle_alpha 137.49471610
_cell_angle_beta 137.49471610
_cell_angle_gamma 61.67775225
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(SiNi)2
_chemical_formula_sum 'Pr1 Si2 Ni2'
_cell_volume 79.84559723
_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
Si Si1 1 0.63095700 0.63095700 0.00000000 1
Si Si2 1 0.36904300 0.36904300 0.00000000 1
Ni Ni3 1 0.25000000 0.75000000 0.50000000 1
Ni Ni4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Pr(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06995600
_cell_length_b 4.06995600
_cell_length_c 9.64054400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(SiNi)2
_chemical_formula_sum 'Pr2 Si4 Ni4'
_cell_volume 159.69119464
_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 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.86904300 1.0
Si Si3 1 0.00000000 0.00000000 0.63095700 1.0
Si Si4 1 0.00000000 0.00000000 0.36904300 1.0
Si Si5 1 0.50000000 0.50000000 0.13095700 1.0
Ni Ni6 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni8 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.0312897014206484,
2.3657822896854075,
-0.3912866009567969
],
[
1.1880892759433375,
1.3837320031830567,
3.054749508763482
],
[
0.5179527335634059,
2.8121357196513483,
1.3317314538565297
],
[
2.7014262438005803,
0.937378573217116,
1.331731453950156
]
] |
[
[
3.7931629989191666,
0,
-1.4752817760030308
],
[
-0.5737840215551812,
3.749514292868465,
-1.4752817761902834
],
[
0,
0,
5.61402646
]
] |
[
59,
14,
14,
28,
28
] |
[
1,
1,
1
] | -0.76459
| 0
| 0
| 139
| 139
|
[
"Ni",
"Pr",
"Si"
] |
mp-23884
|
mp-23884
|
SrGe(HO2)2
|
# generated using pymatgen
data_SrGe(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25635919
_cell_length_b 6.25635919
_cell_length_c 6.25635919
_cell_angle_alpha 107.18945705
_cell_angle_beta 107.18945705
_cell_angle_gamma 114.13798022
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGe(HO2)2
_chemical_formula_sum 'Sr2 Ge2 H4 O8'
_cell_volume 187.56792683
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.50000000 1
Sr Sr1 1 0.50000000 0.50000000 0.00000000 1
Ge Ge2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.12500000 0.04741100 0.42241100 1
H H5 1 0.95258900 0.37500000 0.07758900 1
H H6 1 0.29741100 0.87500000 0.92241100 1
H H7 1 0.62500000 0.70258900 0.57758900 1
O O8 1 0.49565200 0.73718400 0.41775900 1
O O9 1 0.26281600 0.68057500 0.75846800 1
O O10 1 0.92210700 0.50434800 0.24153200 1
O O11 1 0.31942500 0.07789300 0.58224100 1
O O12 1 0.75434800 0.67210700 0.74153200 1
O O13 1 0.93057500 0.01281600 0.25846800 1
O O14 1 0.32789300 0.06942500 0.08224100 1
O O15 1 0.98718400 0.24565200 0.91775900 1
|
# generated using pymatgen
data_SrGe(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42620999
_cell_length_b 7.42620999
_cell_length_c 6.80227399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGe(HO2)2
_chemical_formula_sum 'Sr4 Ge4 H8 O16'
_cell_volume 375.13585276
_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
Sr Sr0 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge4 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge5 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge6 1 0.00000000 0.50000000 0.75000000 1.0
Ge Ge7 1 0.50000000 0.50000000 0.50000000 1.0
H H8 1 0.25000000 0.82758900 0.12500000 1.0
H H9 1 0.32758900 0.25000000 0.37500000 1.0
H H10 1 0.17241100 0.25000000 0.87500000 1.0
H H11 1 0.25000000 0.67241100 0.62500000 1.0
H H12 1 0.75000000 0.32758900 0.62500000 1.0
H H13 1 0.82758900 0.75000000 0.87500000 1.0
H H14 1 0.67241100 0.75000000 0.37500000 1.0
H H15 1 0.75000000 0.17241100 0.12500000 1.0
O O16 1 0.08811350 0.67035450 0.59246150 1.0
O O17 1 0.17035450 0.41188650 0.90753850 1.0
O O18 1 0.32964550 0.08811350 0.40753850 1.0
O O19 1 0.41188650 0.82964550 0.09246150 1.0
O O20 1 0.91188650 0.17035450 0.15753850 1.0
O O21 1 0.08811350 0.82964550 0.15753850 1.0
O O22 1 0.67035450 0.58811350 0.34246150 1.0
O O23 1 0.32964550 0.41188650 0.34246150 1.0
O O24 1 0.58811350 0.17035450 0.09246150 1.0
O O25 1 0.67035450 0.91188650 0.40753850 1.0
O O26 1 0.82964550 0.58811350 0.90753850 1.0
O O27 1 0.91188650 0.32964550 0.59246150 1.0
O O28 1 0.41188650 0.67035450 0.65753850 1.0
O O29 1 0.58811350 0.32964550 0.65753850 1.0
O O30 1 0.17035450 0.08811350 0.84246150 1.0
O O31 1 0.82964550 0.91188650 0.84246150 1.0
|
[
[
-0.9433066526644173,
3.762026248843105,
1.2792235928662106
],
[
1.3634305266827995,
2.5080174992287367,
-1.8489560019380706
],
[
3.670167706030016,
1.2540087496143686,
1.279223593257649
],
[
0,
0,
0
],
[
4.263192988582667,
1.4918239849262356,
3.603198181844966
],
[
-0.12288444148083469,
0.6270043748071836,
2.3239745885265743
],
[
2.168030231505033,
3.1350218740359215,
1.1589505985663209
],
[
-0.8546166718756687,
4.778219763145606,
-1.9692289966901417
],
[
0.01755185732548514,
4.6253209843226255,
-1.1263415860290173
],
[
2.7951879255976997,
2.486207779055444,
0.3341908373444318
],
[
-0.5725861988036273,
1.6022469793822782,
2.9080853302722156
],
[
3.21356852261164,
1.3182942541545997,
3.0009597906600893
],
[
-1.7401526313578854,
4.951749493917243,
3.4623704319596227
],
[
-0.6507200005424768,
1.6447227637492157,
-0.22009426473441496
],
[
1.5654555472059237,
3.783835969016398,
2.0018380091023174
],
[
-2.9478095259632315,
4.667796768689564,
-0.1272198048626845
]
] |
[
[
5.976904885377233,
0,
-1.8489560015466315
],
[
-3.250043832011634,
5.0160349984574735,
-1.84895600232951
],
[
0,
0,
6.25635919
]
] |
[
38,
38,
32,
32,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.190222
| 4.1368
| 0.005203
| 122
| 122
|
[
"Ge",
"H",
"O",
"Sr"
] |
mp-1018650
|
mp-1018650
|
Ba2ClF3
|
# generated using pymatgen
data_Ba2ClF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49765793
_cell_length_b 4.49765793
_cell_length_c 7.50075600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ClF3
_chemical_formula_sum 'Ba2 Cl1 F3'
_cell_volume 131.40397950
_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 0.20123900 1
Ba Ba1 1 0.33333300 0.66666700 0.79876100 1
Cl Cl2 1 0.00000000 0.00000000 0.50000000 1
F F3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.66666700 0.33333300 0.83573300 1
F F5 1 0.33333300 0.66666700 0.16426700 1
|
# generated using pymatgen
data_Ba2ClF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49765793
_cell_length_b 4.49765793
_cell_length_c 7.50075600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ClF3
_chemical_formula_sum 'Ba2 Cl1 F3'
_cell_volume 131.40397830
_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 0.20123900 1.0
Ba Ba1 1 0.33333333 0.66666667 0.79876100 1.0
Cl Cl2 1 0.00000000 0.00000000 0.50000000 1.0
F F3 1 0.00000000 0.00000000 0.00000000 1.0
F F4 1 0.66666667 0.33333333 0.83573300 1.0
F F5 1 0.33333333 0.66666667 0.16426700 1.0
|
[
[
-2.404616507430758e-16,
2.5967240023477145,
5.991311363316001
],
[
2.2488290020502313,
1.298362001173857,
1.5094446366840006
],
[
0,
0,
3.750378
],
[
0,
0,
0
],
[
-2.404616507430758e-16,
2.5967240023477145,
1.232126685852002
],
[
2.2488290020502313,
1.298362001173857,
6.268629314148002
]
] |
[
[
4.497658004100462,
0,
1.274082818527447e-15
],
[
-2.2488290020502313,
3.8950860035215715,
2.754021193817105e-16
],
[
0,
0,
7.500756
]
] |
[
56,
56,
17,
9,
9,
9
] |
[
1,
1,
1
] | -3.822534
| 5.7361
| 0.060831
| 164
| 164
|
[
"Ba",
"Cl",
"F"
] |
mp-7349
|
mp-7349
|
Ba(BRh)2
|
# generated using pymatgen
data_Ba(BRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39491900
_cell_length_b 6.39491900
_cell_length_c 6.39491900
_cell_angle_alpha 144.06885167
_cell_angle_beta 144.06885167
_cell_angle_gamma 51.72434753
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(BRh)2
_chemical_formula_sum 'Ba1 B2 Rh2'
_cell_volume 89.55507183
_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
B B1 1 0.68329800 0.68329800 0.00000000 1
B B2 1 0.31670200 0.31670200 0.00000000 1
Rh Rh3 1 0.75000000 0.25000000 0.50000000 1
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Ba(BRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94496800
_cell_length_b 3.94496800
_cell_length_c 11.50888400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(BRh)2
_chemical_formula_sum 'Ba2 B4 Rh4'
_cell_volume 179.11014378
_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
B B2 1 0.50000000 0.50000000 0.81670200 1.0
B B3 1 0.00000000 0.00000000 0.68329800 1.0
B B4 1 0.00000000 0.00000000 0.31670200 1.0
B B5 1 0.50000000 0.50000000 0.18329800 1.0
Rh Rh6 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh7 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.2945575172564023,
2.5499448002019403,
0.6814672786832817
],
[
1.0635051687991726,
1.1818746990530555,
3.2798364509065636
],
[
2.7158253277743625,
0.932954874813749,
1.9806518646097622
],
[
0.6422373582812131,
2.7988646244412476,
1.980651864980083
]
] |
[
[
3.752619312520937,
0,
-1.216807635575398
],
[
-0.3945566264653615,
3.731819499254997,
-1.2168076348347572
],
[
0,
0,
6.394919000000001
]
] |
[
56,
5,
5,
45,
45
] |
[
1,
1,
1
] | -0.467252
| 0
| 0
| 139
| 139
|
[
"Ba",
"B",
"Rh"
] |
mp-1219927
|
mp-1219927
|
Pr2Al3Ag
|
# generated using pymatgen
data_Pr2Al3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81636100
_cell_length_b 4.64068472
_cell_length_c 8.07618694
_cell_angle_alpha 90.00339024
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Al3Ag
_chemical_formula_sum 'Pr2 Al3 Ag1'
_cell_volume 143.03353631
_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 0.99996500 0.99244600 1
Pr Pr1 1 0.00000000 0.50004900 0.50652500 1
Al Al2 1 0.50000000 0.99993500 0.66434500 1
Al Al3 1 0.50000000 0.00014200 0.33355700 1
Al Al4 1 0.50000000 0.49998600 0.83427600 1
Ag Ag5 1 0.50000000 0.50012300 0.16885100 1
|
# generated using pymatgen
data_Pr2Al3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81636100
_cell_length_b 4.64068472
_cell_length_c 8.07618694
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Al3Ag
_chemical_formula_sum 'Pr2 Al3 Ag1'
_cell_volume 143.03353638
_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 0.99244600 1.0
Pr Pr1 1 0.00000000 0.50000000 0.50652500 1.0
Al Al2 1 0.50000000 0.00000000 0.66434500 1.0
Al Al3 1 0.50000000 0.00000000 0.33355700 1.0
Al Al4 1 0.50000000 0.50000000 0.83427600 1.0
Ag Ag5 1 0.50000000 0.50000000 0.16885100 1.0
|
[
[
-2.8415003831311565e-16,
4.640522287911126,
8.014904840204691
],
[
-1.42093915795488e-16,
2.320569749488903,
4.090653279697773
],
[
1.9081804999999998,
4.64038306736977,
5.365099837241549
],
[
1.9081805,
0.000658977229086398,
2.693868648153337
],
[
1.9081804999999998,
2.3202773863520547,
6.737631642769089
],
[
1.9081804999999998,
2.3209131601575814,
1.3635349106003123
]
] |
[
[
3.816361,
0,
2.3368471415203963e-16
],
[
-2.841599839125526e-16,
4.640684711876042,
-0.0002745932613130486
],
[
0,
0,
8.07618694
]
] |
[
59,
59,
13,
13,
13,
47
] |
[
1,
1,
1
] | -0.424653
| 0
| 0.012664
| 25
| 25
|
[
"Ag",
"Al",
"Pr"
] |
mp-555746
|
mp-555746
|
InAg3(PO4)2
|
# generated using pymatgen
data_InAg3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23515820
_cell_length_b 5.23515820
_cell_length_c 7.45724286
_cell_angle_alpha 86.46118414
_cell_angle_beta 86.46118414
_cell_angle_gamma 64.79572142
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAg3(PO4)2
_chemical_formula_sum 'In1 Ag3 P2 O8'
_cell_volume 184.42706339
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.33166400 0.33166400 0.67930600 1
Ag Ag2 1 0.66833600 0.66833600 0.32069400 1
Ag Ag3 1 0.00000000 0.00000000 0.50000000 1
P P4 1 0.66131400 0.66131400 0.79050300 1
P P5 1 0.33868600 0.33868600 0.20949700 1
O O6 1 0.24405900 0.24405900 0.39291200 1
O O7 1 0.76263900 0.76263900 0.94957900 1
O O8 1 0.67026400 0.22071700 0.20338100 1
O O9 1 0.77928300 0.32973600 0.79661900 1
O O10 1 0.23736100 0.23736100 0.05042100 1
O O11 1 0.22071700 0.67026400 0.20338100 1
O O12 1 0.32973600 0.77928300 0.79661900 1
O O13 1 0.75594100 0.75594100 0.60708800 1
|
# generated using pymatgen
data_InAg3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84058999
_cell_length_b 5.60994600
_cell_length_c 7.45724286
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.19225742
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAg3(PO4)2
_chemical_formula_sum 'In2 Ag6 P4 O16'
_cell_volume 368.85412628
_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 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag2 1 0.66833600 0.00000000 0.67930600 1.0
Ag Ag3 1 0.33166400 0.00000000 0.32069400 1.0
Ag Ag4 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag5 1 0.16833600 0.50000000 0.67930600 1.0
Ag Ag6 1 0.83166400 0.50000000 0.32069400 1.0
Ag Ag7 1 0.50000000 0.50000000 0.50000000 1.0
P P8 1 0.33868600 0.00000000 0.79050300 1.0
P P9 1 0.66131400 0.00000000 0.20949700 1.0
P P10 1 0.83868600 0.50000000 0.79050300 1.0
P P11 1 0.16131400 0.50000000 0.20949700 1.0
O O12 1 0.75594100 0.00000000 0.39291200 1.0
O O13 1 0.23736100 0.00000000 0.94957900 1.0
O O14 1 0.55450950 0.77522650 0.20338100 1.0
O O15 1 0.44549050 0.77522650 0.79661900 1.0
O O16 1 0.76263900 0.00000000 0.05042100 1.0
O O17 1 0.55450950 0.22477350 0.20338100 1.0
O O18 1 0.44549050 0.22477350 0.79661900 1.0
O O19 1 0.24405900 0.00000000 0.60708800 1.0
O O20 1 0.25594100 0.50000000 0.39291200 1.0
O O21 1 0.73736100 0.50000000 0.94957900 1.0
O O22 1 0.05450950 0.27522650 0.20338100 1.0
O O23 1 0.94549050 0.27522650 0.79661900 1.0
O O24 1 0.26263900 0.50000000 0.05042100 1.0
O O25 1 0.05450950 0.72477350 0.20338100 1.0
O O26 1 0.94549050 0.72477350 0.79661900 1.0
O O27 1 0.74405900 0.50000000 0.60708800 1.0
|
[
[
0,
0,
0
],
[
4.971635781122093,
3.1632994579798663,
2.823423504424274
],
[
2.467191068130518,
1.5697980528228823,
5.280096770946787
],
[
0,
0,
3.72862143
],
[
2.5194265102659696,
1.6030338635437402,
1.781155120143784
],
[
4.91940033898664,
3.1300636472590093,
6.322365155227277
],
[
5.623314207250868,
3.577942465413741,
5.015750249044696
],
[
1.7656873797654489,
1.1234527582616511,
0.5294026958339506
],
[
4.801811141728268,
1.5606726408220555,
6.298948316349039
],
[
3.9908376774495977,
1.0446750832918508,
1.8045719590220215
],
[
5.673139469487162,
3.6096447525410977,
7.57411757953711
],
[
3.4479891718030133,
3.688422427510899,
6.298948316349039
],
[
2.6370157075243426,
3.1724248699806936,
1.8045719590220215
],
[
1.815512642001743,
1.1551550453890078,
3.087770026326366
]
] |
[
[
5.225175858726916,
0,
0.32313870768553016
],
[
2.213650990525694,
4.733097510802749,
0.32313870768553016
],
[
0,
0,
7.45724286
]
] |
[
49,
47,
47,
47,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.857841
| 1.2465
| 0.009762
| 12
| 12
|
[
"Ag",
"In",
"O",
"P"
] |
mp-1210086
|
mp-1210086
|
NaGa(SO4)2
|
# generated using pymatgen
data_NaGa(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75958169
_cell_length_b 4.75958169
_cell_length_c 7.29764616
_cell_angle_alpha 87.61815012
_cell_angle_beta 87.61815012
_cell_angle_gamma 65.72754864
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGa(SO4)2
_chemical_formula_sum 'Na1 Ga1 S2 O8'
_cell_volume 150.51956396
_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 0.00000000 0.00000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.36455000 0.36455000 0.78523000 1
S S3 1 0.63545000 0.63545000 0.21477000 1
O O4 1 0.29134400 0.29134400 0.60789900 1
O O5 1 0.70865600 0.70865600 0.39210100 1
O O6 1 0.71085800 0.23852400 0.80098700 1
O O7 1 0.28914200 0.76147600 0.19901300 1
O O8 1 0.76147600 0.28914200 0.19901300 1
O O9 1 0.23852400 0.71085800 0.80098700 1
O O10 1 0.24205300 0.24205300 0.94580600 1
O O11 1 0.75794700 0.75794700 0.05419400 1
|
# generated using pymatgen
data_NaGa(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99574620
_cell_length_b 5.16551200
_cell_length_c 7.29764616
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.83600128
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGa(SO4)2
_chemical_formula_sum 'Na2 Ga2 S4 O16'
_cell_volume 301.03912760
_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 0.00000000 0.00000000 0.50000000 1.0
Na Na1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.63545000 0.00000000 0.78523000 1.0
S S5 1 0.36455000 0.00000000 0.21477000 1.0
S S6 1 0.13545000 0.50000000 0.78523000 1.0
S S7 1 0.86455000 0.50000000 0.21477000 1.0
O O8 1 0.70865600 0.00000000 0.60789900 1.0
O O9 1 0.29134400 0.00000000 0.39210100 1.0
O O10 1 0.52530900 0.76383300 0.80098700 1.0
O O11 1 0.47469100 0.23616700 0.19901300 1.0
O O12 1 0.47469100 0.76383300 0.19901300 1.0
O O13 1 0.52530900 0.23616700 0.80098700 1.0
O O14 1 0.75794700 0.00000000 0.94580600 1.0
O O15 1 0.24205300 0.00000000 0.05419400 1.0
O O16 1 0.20865600 0.50000000 0.60789900 1.0
O O17 1 0.79134400 0.50000000 0.39210100 1.0
O O18 1 0.02530900 0.26383300 0.80098700 1.0
O O19 1 0.97469100 0.73616700 0.19901300 1.0
O O20 1 0.97469100 0.26383300 0.19901300 1.0
O O21 1 0.02530900 0.73616700 0.80098700 1.0
O O22 1 0.25794700 0.50000000 0.94580600 1.0
O O23 1 0.74205300 0.50000000 0.05419400 1.0
|
[
[
0,
0,
3.64882308
],
[
0,
0,
0
],
[
4.2609998292321265,
2.7561199895021224,
1.8187047855652374
],
[
2.4444842044953523,
1.581152792781492,
5.874549714637827
],
[
4.751881493405179,
3.073634380801977,
3.141764580917103
],
[
1.9536025403222985,
1.2636384014816373,
4.551489919285961
],
[
4.185007055316902,
1.2540877268150485,
1.6601430768238115
],
[
2.520476978410575,
3.0831850554685647,
6.033111423379253
],
[
3.8455888644976843,
1.0345436531214165,
6.033111423379253
],
[
2.859895169229793,
3.302729129162197,
1.6601430768238115
],
[
5.08240150691164,
3.287422893513518,
0.6953387906269317
],
[
1.6230825268158375,
1.0498498887700958,
6.997915709576133
]
] |
[
[
4.755469627079295,
0,
0.19780417010153212
],
[
1.9500144066481826,
4.3372727822836135,
0.19780417010153215
],
[
0,
0,
7.29764616
]
] |
[
11,
31,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.123524
| 4.32
| 0
| 12
| 12
|
[
"Ga",
"Na",
"O",
"S"
] |
mp-7543
|
mp-7543
|
LiVS2
|
# generated using pymatgen
data_LiVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48119139
_cell_length_b 3.48119139
_cell_length_c 6.04861900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998836
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVS2
_chemical_formula_sum 'Li1 V1 S2'
_cell_volume 63.48084700
_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 0.50000000 1
V V1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.66666700 0.33333300 0.77024400 1
S S3 1 0.33333300 0.66666700 0.22975600 1
|
# generated using pymatgen
data_LiVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48119139
_cell_length_b 3.48119139
_cell_length_c 6.04861900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVS2
_chemical_formula_sum 'Li1 V1 S2'
_cell_volume 63.48083965
_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 0.50000000 1.0
V V1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.66666667 0.33333333 0.77024400 1.0
S S3 1 0.33333333 0.66666667 0.22975600 1.0
|
[
[
0,
0,
3.0243095
],
[
0,
0,
0
],
[
5.825190700632312e-16,
2.0098666682460893,
1.3897065069640002
],
[
1.7405960012378534,
1.0049333341230449,
4.658912493036
]
] |
[
[
3.481192002475707,
0,
9.86141435010359e-16
],
[
-1.740596001237853,
3.014800002369134,
2.1316149464914127e-16
],
[
0,
0,
6.048619
]
] |
[
3,
23,
16,
16
] |
[
1,
1,
1
] | -1.339138
| 0
| 0.022188
| 164
| 164
|
[
"Li",
"V",
"S"
] |
mp-122
|
mp-122
|
Ba
|
# generated using pymatgen
data_Ba
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35636759
_cell_length_b 4.35636759
_cell_length_c 4.35636759
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba
_chemical_formula_sum Ba1
_cell_volume 63.64314958
_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
|
# generated using pymatgen
data_Ba
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03030000
_cell_length_b 5.03030000
_cell_length_c 5.03030000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba
_chemical_formula_sum Ba2
_cell_volume 127.28629931
_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
|
[
[
0,
0,
0
]
] |
[
[
4.107222753103756,
0,
-1.452122530643826
],
[
-2.0536113765518786,
3.556959242400792,
-1.452122529678087
],
[
0,
0,
4.35636759
]
] |
[
56
] |
[
1,
1,
1
] | 0
| 0
| 0
| 229
| 229
|
[
"Ba"
] |
mp-1187474
|
mp-1187474
|
Ti3Zn
|
# generated using pymatgen
data_Ti3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00868100
_cell_length_b 5.00868100
_cell_length_c 5.00868100
_cell_angle_alpha 133.37362498
_cell_angle_beta 133.37362498
_cell_angle_gamma 68.06799874
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Zn
_chemical_formula_sum 'Ti3 Zn1'
_cell_volume 65.23600325
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.25000000 0.50000000 1
Ti Ti1 1 0.25000000 0.75000000 0.50000000 1
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96444000
_cell_length_b 3.96444000
_cell_length_c 8.30144400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Zn
_chemical_formula_sum 'Ti6 Zn2'
_cell_volume 130.47200634
_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 0.50000000 0.00000000 0.75000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.75000000 1.0
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti3 1 0.00000000 0.50000000 0.25000000 1.0
Ti Ti4 1 0.50000000 0.00000000 0.25000000 1.0
Ti Ti5 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn6 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.561541743455736,
0.8943579827342673,
0.935386068132199
],
[
0.4030961353026944,
2.683073948202802,
0.9353860684743949
],
[
1.482318939379215,
1.7887159654685345,
-1.568954431696703
],
[
0,
0,
0
]
] |
[
[
3.6407645475322568,
0,
-1.5689544320388988
],
[
-0.6761266687738264,
3.577431930937069,
-1.5689544313545074
],
[
0,
0,
5.008681
]
] |
[
22,
22,
22,
30
] |
[
1,
1,
1
] | -0.10633
| 0
| 0.010343
| 139
| 139
|
[
"Ti",
"Zn"
] |
mp-867256
|
mp-867256
|
DyCdAg2
|
# generated using pymatgen
data_DyCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95562494
_cell_length_b 4.95562494
_cell_length_c 4.95562494
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCdAg2
_chemical_formula_sum 'Dy1 Cd1 Ag2'
_cell_volume 86.05582886
_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
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_DyCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00831200
_cell_length_b 7.00831200
_cell_length_c 7.00831200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCdAg2
_chemical_formula_sum 'Dy4 Cd4 Ag8'
_cell_volume 344.22331548
_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
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.861131393111822,
2.0231254099350844,
4.95562494
],
[
1.4305656965559113,
1.0115627049675415,
2.47781247
],
[
4.291697089667734,
3.034688114902626,
7.433437409999999
]
] |
[
[
4.291697089667735,
0,
2.4778124699999995
],
[
1.4305656965559108,
4.046250819870168,
2.4778124699999995
],
[
0,
0,
4.95562494
]
] |
[
66,
48,
47,
47
] |
[
1,
1,
1
] | -0.286197
| 0
| 0
| 225
| 225
|
[
"Ag",
"Cd",
"Dy"
] |
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