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-756516
|
mp-756516
|
LiMnO2
|
# generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95948263
_cell_length_b 5.95948263
_cell_length_c 5.91679459
_cell_angle_alpha 60.29294375
_cell_angle_beta 60.29294375
_cell_angle_gamma 59.59160903
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnO2
_chemical_formula_sum 'Li4 Mn4 O8'
_cell_volume 148.77414924
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1
Li Li1 1 0.00000000 0.50000000 0.00000000 1
Li Li2 1 0.50000000 0.00000000 0.00000000 1
Li Li3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1
Mn Mn7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.75006500 0.75006500 0.71495700 1
O O9 1 0.23049400 0.74111400 0.25896000 1
O O10 1 0.74111400 0.23049400 0.25896000 1
O O11 1 0.24993500 0.24993500 0.28504300 1
O O12 1 0.25889100 0.25889100 0.75371000 1
O O13 1 0.76950600 0.25888600 0.74104000 1
O O14 1 0.25888600 0.76950600 0.74104000 1
O O15 1 0.74110900 0.74110900 0.24629000 1
|
# generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34330001
_cell_length_b 5.92265800
_cell_length_c 5.91679459
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.82407303
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnO2
_chemical_formula_sum 'Li8 Mn8 O16'
_cell_volume 297.54829869
_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
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.25000000 0.75000000 0.00000000 1.0
Li Li2 1 0.25000000 0.25000000 0.00000000 1.0
Li Li3 1 0.00000000 0.00000000 0.50000000 1.0
Li Li4 1 0.50000000 0.00000000 0.00000000 1.0
Li Li5 1 0.75000000 0.25000000 0.00000000 1.0
Li Li6 1 0.75000000 0.75000000 0.00000000 1.0
Li Li7 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn8 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.25000000 0.25000000 0.50000000 1.0
Mn Mn10 1 0.25000000 0.75000000 0.50000000 1.0
Mn Mn11 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn12 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn13 1 0.75000000 0.75000000 0.50000000 1.0
Mn Mn14 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn15 1 0.50000000 0.00000000 0.50000000 1.0
O O16 1 0.24993500 0.00000000 0.71495700 1.0
O O17 1 0.01419600 0.75531000 0.25896000 1.0
O O18 1 0.01419600 0.24469000 0.25896000 1.0
O O19 1 0.25006500 0.50000000 0.28504300 1.0
O O20 1 0.24110900 0.50000000 0.75371000 1.0
O O21 1 0.48580400 0.74469000 0.74104000 1.0
O O22 1 0.48580400 0.25531000 0.74104000 1.0
O O23 1 0.25889100 0.00000000 0.24629000 1.0
O O24 1 0.74993500 0.50000000 0.71495700 1.0
O O25 1 0.51419600 0.25531000 0.25896000 1.0
O O26 1 0.51419600 0.74469000 0.25896000 1.0
O O27 1 0.75006500 0.00000000 0.28504300 1.0
O O28 1 0.74110900 0.00000000 0.75371000 1.0
O O29 1 0.98580400 0.24469000 0.74104000 1.0
O O30 1 0.98580400 0.75531000 0.74104000 1.0
O O31 1 0.75889100 0.50000000 0.24629000 1.0
|
[
[
4.299575504319912,
2.428831348383662,
-4.403675333435155
],
[
-0.8395776704080888,
2.428831348383662,
1.5082260841063788
],
[
5.139153174728001,
0,
0.04758121245846603
],
[
2.5695765873640006,
0,
-1.466080051270767
],
[
0,
0,
0
],
[
2.5695765873640006,
0,
1.513661263729233
],
[
1.7299989169559118,
2.428831348383662,
0.0421460328356118
],
[
1.7299989169559122,
2.428831348383662,
-2.9375952821643887
],
[
0.20540398767470794,
3.643562770650783,
-0.06273980768729502
],
[
2.5638725373467968,
3.600081831852019,
1.436311999124672
],
[
3.421282837474355,
1.1196621056286877,
2.939082213522473
],
[
3.2545938462371162,
1.214099926116541,
0.14703187335851753
],
[
0.8310038300645184,
1.2576051532287893,
1.6016270241891444
],
[
0.8961252965650266,
1.2575808649153055,
-1.3520199334534482
],
[
0.038714996437469784,
3.7380005911386367,
-2.8547901478512503
],
[
2.6289940038473056,
3.600057543538535,
-1.5173349585179214
]
] |
[
[
5.139153174728001,
0,
-2.932160102541534
],
[
-1.679155340816178,
4.857662696767324,
-2.9430304617872425
],
[
0,
0,
5.95948263
]
] |
[
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.108084
| 0
| 0.051786
| 12
| 12
|
[
"Li",
"Mn",
"O"
] |
mp-1209614
|
mp-1209614
|
Pu4Sb3
|
# generated using pymatgen
data_Pu4Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05362922
_cell_length_b 8.05362922
_cell_length_c 8.05362922
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu4Sb3
_chemical_formula_sum 'Pu8 Sb6'
_cell_volume 402.11752763
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.34459500 0.34459500 0.34459500 1
Pu Pu1 1 0.15540500 0.50000000 0.00000000 1
Pu Pu2 1 0.00000000 0.15540500 0.50000000 1
Pu Pu3 1 0.84459500 0.84459500 0.84459500 1
Pu Pu4 1 0.50000000 0.00000000 0.15540500 1
Pu Pu5 1 0.65540500 0.50000000 0.00000000 1
Pu Pu6 1 0.50000000 0.00000000 0.65540500 1
Pu Pu7 1 0.00000000 0.65540500 0.50000000 1
Sb Sb8 1 0.12500000 0.87500000 0.25000000 1
Sb Sb9 1 0.37500000 0.62500000 0.75000000 1
Sb Sb10 1 0.87500000 0.25000000 0.12500000 1
Sb Sb11 1 0.62500000 0.75000000 0.37500000 1
Sb Sb12 1 0.25000000 0.12500000 0.87500000 1
Sb Sb13 1 0.75000000 0.37500000 0.62500000 1
|
# generated using pymatgen
data_Pu4Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29953000
_cell_length_b 9.29953000
_cell_length_c 9.29953000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu4Sb3
_chemical_formula_sum 'Pu16 Sb12'
_cell_volume 804.23505442
_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
Pu Pu0 1 0.17229750 0.17229750 0.17229750 1.0
Pu Pu1 1 0.82770250 0.32770250 0.17229750 1.0
Pu Pu2 1 0.17229750 0.82770250 0.32770250 1.0
Pu Pu3 1 0.42229750 0.42229750 0.42229750 1.0
Pu Pu4 1 0.32770250 0.17229750 0.82770250 1.0
Pu Pu5 1 0.07770250 0.57770250 0.92229750 1.0
Pu Pu6 1 0.57770250 0.92229750 0.07770250 1.0
Pu Pu7 1 0.92229750 0.07770250 0.57770250 1.0
Pu Pu8 1 0.67229750 0.67229750 0.67229750 1.0
Pu Pu9 1 0.32770250 0.82770250 0.67229750 1.0
Pu Pu10 1 0.67229750 0.32770250 0.82770250 1.0
Pu Pu11 1 0.92229750 0.92229750 0.92229750 1.0
Pu Pu12 1 0.82770250 0.67229750 0.32770250 1.0
Pu Pu13 1 0.57770250 0.07770250 0.42229750 1.0
Pu Pu14 1 0.07770250 0.42229750 0.57770250 1.0
Pu Pu15 1 0.42229750 0.57770250 0.07770250 1.0
Sb Sb16 1 0.75000000 0.37500000 0.50000000 1.0
Sb Sb17 1 0.25000000 0.12500000 0.50000000 1.0
Sb Sb18 1 0.37500000 0.50000000 0.75000000 1.0
Sb Sb19 1 0.12500000 0.50000000 0.25000000 1.0
Sb Sb20 1 0.50000000 0.75000000 0.37500000 1.0
Sb Sb21 1 0.50000000 0.25000000 0.12500000 1.0
Sb Sb22 1 0.25000000 0.87500000 0.00000000 1.0
Sb Sb23 1 0.75000000 0.62500000 0.00000000 1.0
Sb Sb24 1 0.87500000 0.00000000 0.25000000 1.0
Sb Sb25 1 0.62500000 0.00000000 0.75000000 1.0
Sb Sb26 1 0.00000000 0.25000000 0.87500000 1.0
Sb Sb27 1 0.00000000 0.75000000 0.62500000 1.0
|
[
[
4.976512742154413,
3.6341421545250447e-16,
-1.7594629537581243
],
[
5.694775835728763,
3.2878803610037046,
-2.7752403619585833
],
[
1.3082608527419688,
4.309786456007267,
0.9250801201502239
],
[
1.1799955183352389,
1.4070604963785502e-15,
-0.4171914164963359
],
[
3.206519464651556,
5.553854627003848,
-1.7594629534806703
],
[
5.694775835728763,
3.287880361003705,
1.2515742480414158
],
[
1.3082608527419692,
2.265974266000145,
4.951894730150224
],
[
3.206519464651557,
1.021906095003562,
2.267351656519331
],
[
3.3219525708417783,
4.109850451254631,
3.3556788411459344
],
[
-1.4236939589321898,
5.753790631756485,
2.013407305223171
],
[
6.169340488706159,
0.8219700902509265,
3.3556788406995945
],
[
3.3219525708417783,
2.4659102707527794,
-0.6711357688540649
],
[
7.113160674212136e-16,
1.643940180501854,
2.0134073050000003
],
[
-8.843117613945581e-17,
4.931820541505559,
-2.0134073049999994
]
] |
[
[
7.593034447638351,
0,
-2.6845430745235768
],
[
-3.796517223819176,
6.57576072200741,
-2.684543072738212
],
[
0,
0,
8.05362922
]
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.784092
| 0
| 0
| 220
| 220
|
[
"Pu",
"Sb"
] |
mp-1208987
|
mp-1208987
|
Sc2MnB2Ir5
|
# generated using pymatgen
data_Sc2MnB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42529400
_cell_length_b 9.42529400
_cell_length_c 3.06262400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2MnB2Ir5
_chemical_formula_sum 'Sc4 Mn2 B4 Ir10'
_cell_volume 272.07177708
_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 0.67561900 0.17561900 0.00000000 1
Sc Sc1 1 0.32438100 0.82438100 0.00000000 1
Sc Sc2 1 0.17561900 0.32438100 0.00000000 1
Sc Sc3 1 0.82438100 0.67561900 0.00000000 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
Mn Mn5 1 0.50000000 0.50000000 0.00000000 1
B B6 1 0.12528300 0.62528300 0.00000000 1
B B7 1 0.87471700 0.37471700 0.00000000 1
B B8 1 0.62528300 0.87471700 0.00000000 1
B B9 1 0.37471700 0.12528300 0.00000000 1
Ir Ir10 1 0.21637000 0.07076300 0.50000000 1
Ir Ir11 1 0.78363000 0.92923700 0.50000000 1
Ir Ir12 1 0.07076300 0.78363000 0.50000000 1
Ir Ir13 1 0.71637000 0.42923700 0.50000000 1
Ir Ir14 1 0.92923700 0.21637000 0.50000000 1
Ir Ir15 1 0.28363000 0.57076300 0.50000000 1
Ir Ir16 1 0.57076300 0.71637000 0.50000000 1
Ir Ir17 1 0.42923700 0.28363000 0.50000000 1
Ir Ir18 1 0.50000000 0.00000000 0.50000000 1
Ir Ir19 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sc2MnB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42529400
_cell_length_b 9.42529400
_cell_length_c 3.06262400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2MnB2Ir5
_chemical_formula_sum 'Sc4 Mn2 B4 Ir10'
_cell_volume 272.07177708
_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 0.17561900 0.67561900 0.00000000 1.0
Sc Sc1 1 0.82438100 0.32438100 0.00000000 1.0
Sc Sc2 1 0.32438100 0.17561900 0.00000000 1.0
Sc Sc3 1 0.67561900 0.82438100 0.00000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.50000000 0.00000000 1.0
B B6 1 0.62528300 0.12528300 0.00000000 1.0
B B7 1 0.37471700 0.87471700 0.00000000 1.0
B B8 1 0.87471700 0.62528300 0.00000000 1.0
B B9 1 0.12528300 0.37471700 0.00000000 1.0
Ir Ir10 1 0.07076300 0.21637000 0.50000000 1.0
Ir Ir11 1 0.92923700 0.78363000 0.50000000 1.0
Ir Ir12 1 0.78363000 0.07076300 0.50000000 1.0
Ir Ir13 1 0.42923700 0.71637000 0.50000000 1.0
Ir Ir14 1 0.21637000 0.92923700 0.50000000 1.0
Ir Ir15 1 0.57076300 0.28363000 0.50000000 1.0
Ir Ir16 1 0.71637000 0.57076300 0.50000000 1.0
Ir Ir17 1 0.28363000 0.42923700 0.50000000 1.0
Ir Ir18 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir19 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
-3.8992188953130824e-16,
6.367907706985999,
1.6552607069860001
],
[
3.062624,
3.0573862930139994,
7.770033293014
],
[
-1.0135548632823943e-16,
1.655260706986,
3.0573862930139994
],
[
3.0626239999999996,
7.7700332930139995,
6.367907706986
],
[
0,
0,
0
],
[
-2.885664032030688e-16,
4.712647,
4.712647
],
[
-7.230492938498011e-17,
1.1808291082019997,
5.893476108202
],
[
3.0626239999999996,
8.244464891798,
3.5318178917980005
],
[
3.0626239999999996,
5.893476108201999,
8.244464891798
],
[
3.062624,
3.531817891798,
1.1808291082020004
],
[
1.5313119999999998,
2.03935086278,
0.6669620793220002
],
[
1.5313119999999996,
7.38594313722,
8.758331920678001
],
[
1.531312,
0.666962079322,
7.38594313722
],
[
1.5313119999999996,
6.751997862779999,
4.045684920678
],
[
1.5313119999999996,
8.758331920678,
2.039350862780001
],
[
1.5313119999999998,
2.6732961372199995,
5.379609079322
],
[
1.5313119999999998,
5.379609079322,
6.75199786278
],
[
1.5313119999999998,
4.045684920677999,
2.67329613722
],
[
1.5313119999999998,
4.712647,
3.823322201678654e-16
],
[
1.531312,
1.6233754210838683e-33,
4.712647
]
] |
[
[
3.062624,
0,
1.8753163392959317e-16
],
[
-5.771328064061376e-16,
9.425294,
5.771328064061376e-16
],
[
0,
0,
9.425294
]
] |
[
21,
21,
21,
21,
25,
25,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.626619
| 0
| 0.059405
| 127
| 127
|
[
"B",
"Ir",
"Mn",
"Sc"
] |
mp-865358
|
mp-865358
|
DySnRu2
|
# generated using pymatgen
data_DySnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67528680
_cell_length_b 4.67528680
_cell_length_c 4.67528680
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySnRu2
_chemical_formula_sum 'Dy1 Sn1 Ru2'
_cell_volume 72.26196616
_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
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_DySnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61185400
_cell_length_b 6.61185400
_cell_length_c 6.61185400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySnRu2
_chemical_formula_sum 'Dy4 Sn4 Ru8'
_cell_volume 289.04786470
_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
Sn Sn4 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.699278092518703,
1.9086778435282643,
4.6752867999999985
],
[
1.349639046259352,
0.9543389217641317,
2.3376433999999993
],
[
4.048917138778055,
2.8630167652923966,
7.0129302
]
] |
[
[
4.048917138778057,
0,
2.3376433999999997
],
[
1.349639046259351,
3.8173556870565286,
2.3376434
],
[
0,
0,
4.675286799999999
]
] |
[
66,
50,
44,
44
] |
[
1,
1,
1
] | -0.357535
| 0
| 0.000636
| 225
| 225
|
[
"Dy",
"Ru",
"Sn"
] |
mp-1217210
|
mp-1217210
|
Ti2Te3
|
# generated using pymatgen
data_Ti2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51505000
_cell_length_b 7.89739496
_cell_length_c 9.23829411
_cell_angle_alpha 90.93564945
_cell_angle_beta 104.74306294
_cell_angle_gamma 106.25440388
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Te3
_chemical_formula_sum 'Ti8 Te12'
_cell_volume 506.77180067
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50463900 0.23381200 0.01543100 1
Ti Ti1 1 0.84767600 0.56131600 0.34823600 1
Ti Ti2 1 0.16389300 0.88936700 0.67123400 1
Ti Ti3 1 0.49536100 0.76618800 0.98456900 1
Ti Ti4 1 0.83610700 0.11063300 0.32876600 1
Ti Ti5 1 0.15232400 0.43868400 0.65176400 1
Ti Ti6 1 0.83347600 0.83584400 0.83661000 1
Ti Ti7 1 0.16652400 0.16415600 0.16339000 1
Te Te8 1 0.43322100 0.97480800 0.20630100 1
Te Te9 1 0.75866200 0.31399900 0.53637400 1
Te Te10 1 0.09725200 0.64261500 0.87445700 1
Te Te11 1 0.56677900 0.02519200 0.79369900 1
Te Te12 1 0.90274800 0.35738500 0.12554300 1
Te Te13 1 0.24133800 0.68600100 0.46362600 1
Te Te14 1 0.54932800 0.50800100 0.80266300 1
Te Te15 1 0.88849900 0.83775500 0.14788500 1
Te Te16 1 0.22665600 0.18158400 0.47778500 1
Te Te17 1 0.45067200 0.49199900 0.19733700 1
Te Te18 1 0.77334400 0.81841600 0.52221500 1
Te Te19 1 0.11150100 0.16224500 0.85211500 1
|
# generated using pymatgen
data_Ti2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51505000
_cell_length_b 7.89739496
_cell_length_c 9.23829411
_cell_angle_alpha 90.93564945
_cell_angle_beta 104.74306294
_cell_angle_gamma 106.25440388
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Te3
_chemical_formula_sum 'Ti8 Te12'
_cell_volume 506.77180048
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50463900 0.23381200 0.01543100 1.0
Ti Ti1 1 0.84767600 0.56131600 0.34823600 1.0
Ti Ti2 1 0.16389300 0.88936700 0.67123400 1.0
Ti Ti3 1 0.49536100 0.76618800 0.98456900 1.0
Ti Ti4 1 0.83610700 0.11063300 0.32876600 1.0
Ti Ti5 1 0.15232400 0.43868400 0.65176400 1.0
Ti Ti6 1 0.83347600 0.83584400 0.83661000 1.0
Ti Ti7 1 0.16652400 0.16415600 0.16339000 1.0
Te Te8 1 0.43322100 0.97480800 0.20630100 1.0
Te Te9 1 0.75866200 0.31399900 0.53637400 1.0
Te Te10 1 0.09725200 0.64261500 0.87445700 1.0
Te Te11 1 0.56677900 0.02519200 0.79369900 1.0
Te Te12 1 0.90274800 0.35738500 0.12554300 1.0
Te Te13 1 0.24133800 0.68600100 0.46362600 1.0
Te Te14 1 0.54932800 0.50800100 0.80266300 1.0
Te Te15 1 0.88849900 0.83775500 0.14788500 1.0
Te Te16 1 0.22665600 0.18158400 0.47778500 1.0
Te Te17 1 0.45067200 0.49199900 0.19733700 1.0
Te Te18 1 0.77334400 0.81841600 0.52221500 1.0
Te Te19 1 0.11150100 0.16224500 0.85211500 1.0
|
[
[
3.125157525236737,
1.7647964956436901,
-0.8527014455100502
],
[
4.858514782231789,
4.236773603359681,
1.523567346565708
],
[
-0.8719448620734553,
6.712879428520101,
5.772924457547662
],
[
1.8227794687929386,
5.783133018853813,
8.049569076197198
],
[
5.819881856103131,
0.8350500859774023,
1.423943173139485
],
[
0.08942221179788593,
3.311155911137823,
5.673300284121439
],
[
4.118493700553752,
6.308891597115651,
6.027063881769414
],
[
0.8294432934759234,
1.2390379173818522,
1.1698037489177322
],
[
0.8872345349213016,
7.3577820741682824,
0.9516374223690183
],
[
4.7852935102503515,
2.3700423196227014,
3.4637718184126176
],
[
-0.7838780705243794,
4.850412724958813,
7.809628121525206
],
[
4.0607024591083745,
0.1901474403292211,
6.245230208318128
],
[
5.7318150645540555,
2.6975167895386902,
-0.612760490838059
],
[
0.16264348377932472,
5.177887194874802,
3.733095812274529
],
[
2.8139062936626695,
3.8343557412942464,
6.299153670908467
],
[
4.51394758266757,
6.323315690417856,
-0.4410563137614969
],
[
1.226032818934653,
1.3705832329605145,
3.957029277245356
],
[
2.1340307003670063,
3.713573773203257,
0.8977139597786798
],
[
3.7219041750950232,
6.177346281536988,
3.2398383534417907
],
[
0.43398941136210556,
1.2246138240796474,
7.637923944448643
]
] |
[
[
7.26763018749486,
0,
-1.9124664599185583
],
[
-2.3196931934651843,
7.547929514497503,
-0.128960019394295
],
[
0,
0,
9.23829411
]
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.969955
| 0
| 0.006075
| 2
| 2
|
[
"Te",
"Ti"
] |
mp-758901
|
mp-758901
|
LiVO2
|
# generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16166200
_cell_length_b 5.21547694
_cell_length_c 7.90439428
_cell_angle_alpha 71.09843051
_cell_angle_beta 71.10228306
_cell_angle_gamma 80.63913584
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO2
_chemical_formula_sum 'Li5 V5 O10'
_cell_volume 190.06816897
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49469600 0.77927000 0.41797800 1
Li Li1 1 0.50560000 0.60673700 0.77989000 1
Li Li2 1 0.00000000 0.50000000 0.50000000 1
Li Li3 1 0.50530400 0.22073000 0.58202200 1
Li Li4 1 0.49440000 0.39326300 0.22011000 1
V V5 1 0.50000000 0.00000000 0.00000000 1
V V6 1 0.00425900 0.90136200 0.69192000 1
V V7 1 0.99509500 0.68955500 0.11377200 1
V V8 1 0.00490500 0.31044500 0.88622800 1
V V9 1 0.99574100 0.09863800 0.30808000 1
O O10 1 0.23083300 0.94863300 0.86574800 1
O O11 1 0.76224600 0.85688200 0.54850200 1
O O12 1 0.76079400 0.66752000 0.95137900 1
O O13 1 0.24470100 0.76468900 0.23918700 1
O O14 1 0.22287500 0.54909800 0.66800300 1
O O15 1 0.77712500 0.45090200 0.33199700 1
O O16 1 0.75529900 0.23531100 0.76081300 1
O O17 1 0.23920600 0.33248000 0.04862100 1
O O18 1 0.23775400 0.14311800 0.45149800 1
O O19 1 0.76916700 0.05136700 0.13425200 1
|
# generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16166200
_cell_length_b 5.21547694
_cell_length_c 7.90439428
_cell_angle_alpha 71.09843051
_cell_angle_beta 71.10228306
_cell_angle_gamma 80.63913584
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO2
_chemical_formula_sum 'Li5 V5 O10'
_cell_volume 190.06816886
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49469600 0.77927000 0.41797800 1.0
Li Li1 1 0.50560000 0.60673700 0.77989000 1.0
Li Li2 1 0.00000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50530400 0.22073000 0.58202200 1.0
Li Li4 1 0.49440000 0.39326300 0.22011000 1.0
V V5 1 0.50000000 0.00000000 0.00000000 1.0
V V6 1 0.00425900 0.90136200 0.69192000 1.0
V V7 1 0.99509500 0.68955500 0.11377200 1.0
V V8 1 0.00490500 0.31044500 0.88622800 1.0
V V9 1 0.99574100 0.09863800 0.30808000 1.0
O O10 1 0.23083300 0.94863300 0.86574800 1.0
O O11 1 0.76224600 0.85688200 0.54850200 1.0
O O12 1 0.76079400 0.66752000 0.95137900 1.0
O O13 1 0.24470100 0.76468900 0.23918700 1.0
O O14 1 0.22287500 0.54909800 0.66800300 1.0
O O15 1 0.77712500 0.45090200 0.33199700 1.0
O O16 1 0.75529900 0.23531100 0.76081300 1.0
O O17 1 0.23920600 0.33248000 0.04862100 1.0
O O18 1 0.23775400 0.14311800 0.45149800 1.0
O O19 1 0.76916700 0.05136700 0.13425200 1.0
|
[
[
2.6638299462085238,
3.837098468288492,
5.447466191775141
],
[
2.662168283866607,
2.9875519567723057,
8.034892400152911
],
[
0.1591309669855728,
2.461982668579884,
4.796956634102581
],
[
2.537871451438958,
1.0868668688712755,
5.818204716416325
],
[
2.5395331137808754,
1.9364133803874615,
3.230778508038555
],
[
2.4417197318381683,
0,
0.8358788199931517
],
[
0.30766778200389727,
4.438275244233003,
6.999196720252883
],
[
5.078945300986477,
3.3953449180652036,
3.7278726806981415
],
[
0.12275609666100473,
1.5286204190945643,
7.537798227493324
],
[
4.894033615643585,
0.4856900929267652,
4.266474187938583
],
[
1.4291727549276496,
4.671036009685881,
8.831843836770426
],
[
3.995095119934496,
4.219257266036136,
7.057585055068776
],
[
3.927737649492594,
3.286845341860888,
9.91972562267457
],
[
1.4383539202275246,
3.7653021297073654,
3.5916657064842656
],
[
1.2631535618865515,
2.703739518703754,
6.580463573620266
],
[
3.93854783576093,
2.2202258184560137,
4.6852073345712
],
[
3.763347477419958,
1.158663207452402,
7.6740052017072
],
[
1.2739637481548882,
1.6371199952988795,
1.345945285516896
],
[
1.206606277712986,
0.7047080711236315,
4.20808585312269
],
[
3.772528642719833,
0.2529293274738858,
2.4338270714210397
]
] |
[
[
4.8834394636763365,
0,
1.6717576399863034
],
[
0.3182619339711456,
4.923965337159768,
1.6895189882051622
],
[
0,
0,
7.90439428
]
] |
[
3,
3,
3,
3,
3,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.44568
| 1.2487
| 0.048101
| 2
| 2
|
[
"Li",
"O",
"V"
] |
mp-568428
|
mp-568428
|
KNa(BH4)2
|
# generated using pymatgen
data_KNa(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85665097
_cell_length_b 7.85665097
_cell_length_c 7.85665091
_cell_angle_alpha 33.52023086
_cell_angle_beta 33.52023086
_cell_angle_gamma 33.52023579
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa(BH4)2
_chemical_formula_sum 'K1 Na1 B2 H8'
_cell_volume 131.72586558
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.25578800 0.25578800 0.25578800 1
B B3 1 0.74421200 0.74421200 0.74421200 1
H H4 1 0.79971700 0.79971700 0.79971700 1
H H5 1 0.01478000 0.52836000 0.63501100 1
H H6 1 0.98522000 0.47164000 0.36498900 1
H H7 1 0.47164000 0.36498900 0.98522000 1
H H8 1 0.52836000 0.63501100 0.01478000 1
H H9 1 0.20028300 0.20028300 0.20028300 1
H H10 1 0.63501100 0.01478000 0.52836000 1
H H11 1 0.36498900 0.98522000 0.47164000 1
|
# generated using pymatgen
data_KNa(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53117167
_cell_length_b 4.53117167
_cell_length_c 22.22494388
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa(BH4)2
_chemical_formula_sum 'K3 Na3 B6 H24'
_cell_volume 395.17761565
_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
K K0 1 0.33333333 0.66666667 0.16666667 1.0
K K1 1 1.00000000 0.00000000 0.50000000 1.0
K K2 1 0.66666667 0.33333333 0.83333333 1.0
Na Na3 1 0.00000000 0.00000000 0.00000000 1.0
Na Na4 1 0.66666667 0.33333333 0.33333333 1.0
Na Na5 1 0.33333333 0.66666667 0.66666667 1.0
B B6 1 0.00000000 0.00000000 0.25578800 1.0
B B7 1 0.66666667 0.33333333 0.07754533 1.0
B B8 1 0.66666667 0.33333333 0.58912133 1.0
B B9 1 0.33333333 0.66666667 0.41087867 1.0
B B10 1 0.33333333 0.66666667 0.92245467 1.0
B B11 1 0.00000000 0.00000000 0.74421200 1.0
H H12 1 0.66666667 0.33333333 0.13305033 1.0
H H13 1 0.95539633 0.42437267 0.05938367 1.0
H H14 1 0.71127033 0.90896067 0.27394967 1.0
H H15 1 0.19769033 0.28872967 0.27394967 1.0
H H16 1 0.46897633 0.04460367 0.05938367 1.0
H H17 1 0.00000000 0.00000000 0.20028300 1.0
H H18 1 0.57562733 0.53102367 0.05938367 1.0
H H19 1 0.09103933 0.80230967 0.27394967 1.0
H H20 1 0.33333333 0.66666667 0.46638367 1.0
H H21 1 0.62206300 0.75770600 0.39271700 1.0
H H22 1 0.37793700 0.24229400 0.60728300 1.0
H H23 1 0.86435700 0.62206300 0.60728300 1.0
H H24 1 0.13564300 0.37793700 0.39271700 1.0
H H25 1 0.66666667 0.33333333 0.53361633 1.0
H H26 1 0.24229400 0.86435700 0.39271700 1.0
H H27 1 0.75770600 0.13564300 0.60728300 1.0
H H28 1 0.00000000 0.00000000 0.79971700 1.0
H H29 1 0.28872967 0.09103933 0.72605033 1.0
H H30 1 0.04460367 0.57562733 0.94061633 1.0
H H31 1 0.53102367 0.95539633 0.94061633 1.0
H H32 1 0.80230967 0.71127033 0.72605033 1.0
H H33 1 0.33333333 0.66666667 0.86694967 1.0
H H34 1 0.90896067 0.19769033 0.72605033 1.0
H H35 1 0.42437267 0.46897633 0.94061633 1.0
|
[
[
3.1556407896437477,
1.932168765489024,
5.234958073847886
],
[
0,
0,
0
],
[
1.6143500926027903,
0.9884511683738131,
2.4961817297184856
],
[
4.696931486684706,
2.8758863626042364,
7.973734417977287
],
[
5.047239170743058,
3.0903764172611723,
6.810533478716938
],
[
2.3215447929117365,
0.05711490870785547,
7.166665134333631
],
[
3.98973678637576,
3.807222622270193,
3.3032510133621407
],
[
2.513927291422035,
1.822576153110487,
2.4928369575414977
],
[
3.797354287865461,
2.041761377867562,
7.977079190154274
],
[
1.2640424085444375,
0.7739611137168766,
3.6593826689788327
],
[
1.3167436231419458,
2.4538968398839023,
7.306018809766377
],
[
4.9945379561455505,
1.410440691094147,
3.1638973379293946
]
] |
[
[
4.338689300926569,
0,
1.3066326188478858
],
[
1.9725922783609273,
3.864337530978049,
1.3066326188478858
],
[
0,
0,
7.85665091
]
] |
[
19,
11,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.467076
| 6.2752
| 0.008409
| 148
| 148
|
[
"K",
"Na",
"B",
"H"
] |
mp-862665
|
mp-862665
|
AcGe3
|
# generated using pymatgen
data_AcGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64453516
_cell_length_b 6.64453516
_cell_length_c 4.96804100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999162
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcGe3
_chemical_formula_sum 'Ac2 Ge6'
_cell_volume 189.95251460
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.33333300 0.66666700 0.75000000 1
Ac Ac1 1 0.66666700 0.33333300 0.25000000 1
Ge Ge2 1 0.13698900 0.27397700 0.25000000 1
Ge Ge3 1 0.72602300 0.86301100 0.25000000 1
Ge Ge4 1 0.13698900 0.86301100 0.25000000 1
Ge Ge5 1 0.86301100 0.72602300 0.75000000 1
Ge Ge6 1 0.27397700 0.13698900 0.75000000 1
Ge Ge7 1 0.86301100 0.13698900 0.75000000 1
|
# generated using pymatgen
data_AcGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64453516
_cell_length_b 6.64453516
_cell_length_c 4.96804100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcGe3
_chemical_formula_sum 'Ac2 Ge6'
_cell_volume 189.95249867
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.33333333 0.66666667 0.75000000 1.0
Ac Ac1 1 0.66666667 0.33333333 0.25000000 1.0
Ge Ge2 1 0.13698850 0.27397700 0.25000000 1.0
Ge Ge3 1 0.72602300 0.86301150 0.25000000 1.0
Ge Ge4 1 0.13698850 0.86301150 0.25000000 1.0
Ge Ge5 1 0.86301150 0.72602300 0.75000000 1.0
Ge Ge6 1 0.27397700 0.13698850 0.75000000 1.0
Ge Ge7 1 0.86301150 0.13698850 0.75000000 1.0
|
[
[
1.2420102500000016,
3.8362244872060094,
-5.61080765971436e-7
],
[
3.7260307500000014,
1.9181122436030047,
3.3222672994596185
],
[
3.7260307500000023,
4.966055896392217,
-1.9569326103136087
],
[
3.726030750000001,
1.5765559144968613,
-0.0000035528524175426152
],
[
3.7260307500000023,
4.966055896392217,
1.9569245131218314
],
[
1.2420102500000003,
0.7882808344167961,
5.279199348692462
],
[
1.2420102500000016,
4.177780816312152,
3.32227029123127
],
[
1.2420102500000003,
0.7882808344167961,
1.365342225257021
]
] |
[
[
4.968041,
0,
3.042047754341408e-16
],
[
2.203087349066102e-15,
5.754336730809014,
-3.322268421621149
],
[
0,
0,
6.644535160000001
]
] |
[
89,
89,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.440073
| 0
| 0
| 194
| 194
|
[
"Ac",
"Ge"
] |
mp-1079487
|
mp-1079487
|
Nb(SBr)2
|
# generated using pymatgen
data_Nb(SBr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65786200
_cell_length_b 6.66074882
_cell_length_c 7.71116302
_cell_angle_alpha 90.27672206
_cell_angle_beta 111.84005091
_cell_angle_gamma 118.95092346
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb(SBr)2
_chemical_formula_sum 'Nb2 S4 Br4'
_cell_volume 270.45844408
_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 0.87332100 0.12540400 0.99956400 1
Nb Nb1 1 0.12667900 0.87459600 0.00043600 1
S S2 1 0.80240600 0.76530600 0.12849800 1
S S3 1 0.19759400 0.23469400 0.87150200 1
S S4 1 0.14112000 0.05785900 0.29410500 1
S S5 1 0.85888000 0.94214100 0.70589500 1
Br Br6 1 0.76920600 0.42477100 0.77720400 1
Br Br7 1 0.23079400 0.57522900 0.22279600 1
Br Br8 1 0.64013600 0.16841600 0.22251500 1
Br Br9 1 0.35986400 0.83158400 0.77748500 1
|
# generated using pymatgen
data_Nb(SBr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65786200
_cell_length_b 6.66074882
_cell_length_c 7.71116302
_cell_angle_alpha 90.27672206
_cell_angle_beta 111.84005091
_cell_angle_gamma 118.95092346
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb(SBr)2
_chemical_formula_sum 'Nb2 S4 Br4'
_cell_volume 270.45844423
_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 0.87332100 0.12540400 0.99956400 1.0
Nb Nb1 1 0.12667900 0.87459600 0.00043600 1.0
S S2 1 0.80240600 0.76530600 0.12849800 1.0
S S3 1 0.19759400 0.23469400 0.87150200 1.0
S S4 1 0.14112000 0.05785900 0.29410500 1.0
S S5 1 0.85888000 0.94214100 0.70589500 1.0
Br Br6 1 0.76920600 0.42477100 0.77720400 1.0
Br Br7 1 0.23079400 0.57522900 0.22279600 1.0
Br Br8 1 0.64013600 0.16841600 0.22251500 1.0
Br Br9 1 0.35986400 0.83158400 0.77748500 1.0
|
[
[
4.95991525288531,
0.7117107557421781,
5.540693586973575
],
[
-2.266319334335568,
4.9636325805324075,
-0.3385362848501985
],
[
2.290703142363451,
4.343374307310959,
-1.0211787327922284
],
[
0.4028927761862899,
1.3319690289636277,
6.223336034915604
],
[
0.6704018008351784,
0.32836969009351125,
1.916499166770998
],
[
2.0231941177145623,
5.346973646181074,
3.2856581353523784
],
[
3.27276995772118,
2.4107212642926923,
4.074284747555192
],
[
-0.5791740391714385,
3.2646220719818935,
1.1278725545681834
],
[
3.3688745594661924,
0.9558186233220207,
0.12491948906206064
],
[
-0.6752786409164512,
4.719524712952565,
5.0772378130613145
]
] |
[
[
6.180000655574746,
0,
-2.476836350698146
],
[
-3.486404737025005,
5.675343336274586,
-0.03216936717847782
],
[
0,
0,
7.71116302
]
] |
[
41,
41,
16,
16,
16,
16,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.263641
| 1.553
| 0
| 2
| 2
|
[
"Br",
"Nb",
"S"
] |
mp-7784
|
mp-7784
|
SbAsO4
|
# generated using pymatgen
data_SbAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10932900
_cell_length_b 4.94454200
_cell_length_c 5.66557491
_cell_angle_alpha 83.64958292
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbAsO4
_chemical_formula_sum 'Sb2 As2 O8'
_cell_volume 197.93638451
_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
Sb Sb0 1 0.75000000 0.18454100 0.30104600 1
Sb Sb1 1 0.25000000 0.81545900 0.69895400 1
As As2 1 0.75000000 0.71611400 0.88829600 1
As As3 1 0.25000000 0.28388600 0.11170400 1
O O4 1 0.55953500 0.81710600 0.71846000 1
O O5 1 0.05953500 0.18289400 0.28154000 1
O O6 1 0.44046500 0.18289400 0.28154000 1
O O7 1 0.94046500 0.81710600 0.71846000 1
O O8 1 0.75000000 0.81529600 0.17559100 1
O O9 1 0.25000000 0.18470400 0.82440900 1
O O10 1 0.75000000 0.36309000 0.95524200 1
O O11 1 0.25000000 0.63691000 0.04475800 1
|
# generated using pymatgen
data_SbAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94454200
_cell_length_b 7.10932900
_cell_length_c 5.66557491
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.35041708
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbAsO4
_chemical_formula_sum 'Sb2 As2 O8'
_cell_volume 197.93638460
_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
Sb Sb0 1 0.81545900 0.25000000 0.30104600 1.0
Sb Sb1 1 0.18454100 0.75000000 0.69895400 1.0
As As2 1 0.28388600 0.25000000 0.88829600 1.0
As As3 1 0.71611400 0.75000000 0.11170400 1.0
O O4 1 0.18289400 0.44046500 0.71846000 1.0
O O5 1 0.81710600 0.94046500 0.28154000 1.0
O O6 1 0.81710600 0.55953500 0.28154000 1.0
O O7 1 0.18289400 0.05953500 0.71846000 1.0
O O8 1 0.18470400 0.25000000 0.17559100 1.0
O O9 1 0.81529600 0.75000000 0.82440900 1.0
O O10 1 0.63691000 0.25000000 0.95524200 1.0
O O11 1 0.36309000 0.75000000 0.04475800 1.0
|
[
[
3.843416885199126,
1.6951331290329725,
1.7773322499999995
],
[
0.4744621145322327,
3.9356778733818496,
5.33199675
],
[
0.847024013725368,
5.001826890201077,
1.7773322499999995
],
[
3.470854986005991,
0.6289841122137453,
5.33199675
],
[
0.4540947653749929,
4.045512472794953,
3.131410597985
],
[
3.863784234356366,
1.5852985296198692,
6.686075097985
],
[
3.863784234356366,
1.5852985296198692,
3.9779184020149994
],
[
0.45409476537499294,
4.045512472794953,
0.42325390201500035
],
[
0.803240302687829,
0.9887197347250213,
1.7773322499999993
],
[
3.5146386970435306,
4.642091267689801,
5.33199675
],
[
2.5506134275173826,
5.37878716356874,
1.7773322499999997
],
[
1.767265572213976,
0.2520238388460826,
5.33199675
]
] |
[
[
4.944541999999999,
0,
3.027658766774826e-16
],
[
-0.62666300026864,
5.630811002414823,
3.469164089430527e-16
],
[
0,
0,
7.109329
]
] |
[
51,
51,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.729221
| 3.1116
| 0.010423
| 11
| 11
|
[
"As",
"O",
"Sb"
] |
mp-1105859
|
mp-1105859
|
CsTi5Se8
|
# generated using pymatgen
data_CsTi5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74860700
_cell_length_b 9.28065539
_cell_length_c 9.70354640
_cell_angle_alpha 104.45706228
_cell_angle_beta 101.13705118
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTi5Se8
_chemical_formula_sum 'Cs1 Ti5 Se8'
_cell_volume 320.32285388
_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 0.50000000 0.50000000 0.00000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 0.65876400 0.00672200 0.31752800 1
Ti Ti3 1 0.34123600 0.99327800 0.68247200 1
Ti Ti4 1 0.70972600 0.34314700 0.41945300 1
Ti Ti5 1 0.29027400 0.65685200 0.58054700 1
Se Se6 1 0.42559900 0.82845800 0.85119700 1
Se Se7 1 0.57440100 0.17154200 0.14880300 1
Se Se8 1 0.90927600 0.16404100 0.81855200 1
Se Se9 1 0.09072400 0.83595900 0.18144800 1
Se Se10 1 0.83609600 0.50947000 0.67219200 1
Se Se11 1 0.16390400 0.49053000 0.32780800 1
Se Se12 1 0.75773500 0.83293500 0.51546900 1
Se Se13 1 0.24226500 0.16706500 0.48453100 1
|
# generated using pymatgen
data_CsTi5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.04161768
_cell_length_b 3.74860700
_cell_length_c 9.28065539
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.74076877
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTi5Se8
_chemical_formula_sum 'Cs2 Ti10 Se16'
_cell_volume 640.64570823
_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 0.50000000 0.50000000 1.0
Cs Cs1 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.15876400 0.50000000 0.00672200 1.0
Ti Ti4 1 0.34123600 0.00000000 0.99327800 1.0
Ti Ti5 1 0.20972650 0.50000000 0.34314700 1.0
Ti Ti6 1 0.29027350 0.00000000 0.65685300 1.0
Ti Ti7 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti8 1 0.65876400 0.00000000 0.00672200 1.0
Ti Ti9 1 0.84123600 0.50000000 0.99327800 1.0
Ti Ti10 1 0.70972650 0.00000000 0.34314700 1.0
Ti Ti11 1 0.79027350 0.50000000 0.65685300 1.0
Se Se12 1 0.42559850 0.00000000 0.82845800 1.0
Se Se13 1 0.07440150 0.50000000 0.17154200 1.0
Se Se14 1 0.40927600 0.50000000 0.16404100 1.0
Se Se15 1 0.09072400 0.00000000 0.83595900 1.0
Se Se16 1 0.33609600 0.50000000 0.50947000 1.0
Se Se17 1 0.16390400 0.00000000 0.49053000 1.0
Se Se18 1 0.25773450 0.50000000 0.83293500 1.0
Se Se19 1 0.24226550 0.00000000 0.16706500 1.0
Se Se20 1 0.92559850 0.50000000 0.82845800 1.0
Se Se21 1 0.57440150 0.00000000 0.17154200 1.0
Se Se22 1 0.90927600 0.00000000 0.16404100 1.0
Se Se23 1 0.59072400 0.50000000 0.83595900 1.0
Se Se24 1 0.83609600 0.00000000 0.50947000 1.0
Se Se25 1 0.66390400 0.50000000 0.49053000 1.0
Se Se26 1 0.75773450 0.00000000 0.83293500 1.0
Se Se27 1 0.74226550 0.50000000 0.16706500 1.0
|
[
[
1.6109439177915013,
4.48760034194107,
-1.5205122794102066
],
[
0,
0,
0
],
[
0.8020113425906693,
8.914869384885083,
4.073938907128707
],
[
2.419876492992334,
0.06033129899705679,
2.58858312670305
],
[
0.7680206790705505,
5.895387494810035,
3.9012876638777096
],
[
2.453866700387271,
3.0798221642727883,
2.7612320529976455
],
[
2.034413406706758,
1.5396238757145098,
0.6305553113633329
],
[
1.187474428876245,
7.43557680816763,
6.0319667224684235
],
[
-0.04761789681305306,
7.502899788497429,
-0.2418817946614011
],
[
3.269505732396056,
1.4723008953847099,
6.90440382849316
],
[
0.3790979606330935,
4.402605191464706,
1.925685910182536
],
[
2.8427898749499088,
4.572595492417435,
4.736836123649222
],
[
0.8148549480659153,
1.4994419022527699,
4.139169716753014
],
[
2.4070328875170874,
7.47575878162937,
2.5233523170787437
]
] |
[
[
3.678013015973733,
0,
-0.7240681561681893
],
[
-0.45612518039073063,
8.97520068388214,
-2.3169564026522242
],
[
0,
0,
9.70354659265217
]
] |
[
55,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.472189
| 0
| 0
| 12
| 12
|
[
"Cs",
"Se",
"Ti"
] |
mp-567747
|
mp-567747
|
Co7Mo6
|
# generated using pymatgen
data_Co7Mo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94153852
_cell_length_b 8.94153852
_cell_length_c 8.94153861
_cell_angle_alpha 30.80521680
_cell_angle_beta 30.80521680
_cell_angle_gamma 30.80522079
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co7Mo6
_chemical_formula_sum 'Co7 Mo6'
_cell_volume 166.27762966
_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
Co Co0 1 0.08994600 0.08994600 0.58905800 1
Co Co1 1 0.41094200 0.91005400 0.91005400 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.58905800 0.08994600 0.08994600 1
Co Co4 1 0.91005400 0.91005400 0.41094200 1
Co Co5 1 0.91005400 0.41094200 0.91005400 1
Co Co6 1 0.08994600 0.58905800 0.08994600 1
Mo Mo7 1 0.83429000 0.83429000 0.83429000 1
Mo Mo8 1 0.65268900 0.65268900 0.65268900 1
Mo Mo9 1 0.45034100 0.45034100 0.45034100 1
Mo Mo10 1 0.54965900 0.54965900 0.54965900 1
Mo Mo11 1 0.16571000 0.16571000 0.16571000 1
Mo Mo12 1 0.34731100 0.34731100 0.34731100 1
|
# generated using pymatgen
data_Co7Mo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74974571
_cell_length_b 4.74974571
_cell_length_c 25.53193597
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co7Mo6
_chemical_formula_sum 'Co21 Mo18'
_cell_volume 498.83290938
_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
Co Co0 1 0.83362933 0.66725867 0.25631667 1.0
Co Co1 1 0.33392533 0.16696267 0.07701667 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.33274133 0.16637067 0.25631667 1.0
Co Co4 1 0.83303733 0.66607467 0.07701667 1.0
Co Co5 1 0.83303733 0.16696267 0.07701667 1.0
Co Co6 1 0.83362933 0.16637067 0.25631667 1.0
Co Co7 1 0.50029600 0.00059200 0.58965000 1.0
Co Co8 1 0.00059200 0.50029600 0.41035000 1.0
Co Co9 1 0.66666667 0.33333333 0.33333333 1.0
Co Co10 1 0.99940800 0.49970400 0.58965000 1.0
Co Co11 1 0.49970400 0.99940800 0.41035000 1.0
Co Co12 1 0.49970400 0.50029600 0.41035000 1.0
Co Co13 1 0.50029600 0.49970400 0.58965000 1.0
Co Co14 1 0.16696267 0.33392533 0.92298333 1.0
Co Co15 1 0.66725867 0.83362933 0.74368333 1.0
Co Co16 1 0.33333333 0.66666667 0.66666667 1.0
Co Co17 1 0.66607467 0.83303733 0.92298333 1.0
Co Co18 1 0.16637067 0.33274133 0.74368333 1.0
Co Co19 1 0.16637067 0.83362933 0.74368333 1.0
Co Co20 1 0.16696267 0.83303733 0.92298333 1.0
Mo Mo21 1 0.66666667 0.33333333 0.16762333 1.0
Mo Mo22 1 0.33333333 0.66666667 0.31935567 1.0
Mo Mo23 1 0.33333333 0.66666667 0.11700767 1.0
Mo Mo24 1 0.33333333 0.66666667 0.21632567 1.0
Mo Mo25 1 0.00000000 0.00000000 0.16571000 1.0
Mo Mo26 1 0.33333333 0.66666667 0.01397767 1.0
Mo Mo27 1 0.33333333 0.66666667 0.50095667 1.0
Mo Mo28 1 0.00000000 0.00000000 0.65268900 1.0
Mo Mo29 1 0.00000000 0.00000000 0.45034100 1.0
Mo Mo30 1 0.00000000 0.00000000 0.54965900 1.0
Mo Mo31 1 0.66666667 0.33333333 0.49904333 1.0
Mo Mo32 1 0.00000000 0.00000000 0.34731100 1.0
Mo Mo33 1 0.00000000 0.00000000 0.83429000 1.0
Mo Mo34 1 0.66666667 0.33333333 0.98602233 1.0
Mo Mo35 1 0.66666667 0.33333333 0.78367433 1.0
Mo Mo36 1 0.66666667 0.33333333 0.88299233 1.0
Mo Mo37 1 0.33333333 0.66666667 0.83237667 1.0
Mo Mo38 1 0.66666667 0.33333333 0.68064433 1.0
|
[
[
0.6021841482605559,
0.36527380299913226,
2.2928821013735994
],
[
5.036745802665884,
1.668849611456534,
8.542075508189265
],
[
0,
0,
0
],
[
1.6582061491780649,
2.3921848203039917,
2.9225281134076884
],
[
6.092767803583393,
3.6957606287613944,
9.17172152022335
],
[
3.8072589459121655,
3.695760628761394,
8.542075508189265
],
[
2.8876930059317836,
0.36527380299913215,
2.9225281134076884
],
[
5.585531463903888,
3.388080416073489,
6.55007499771452
],
[
4.3697214944970755,
2.650592502231346,
2.021722317887333
],
[
3.0150113569453563,
1.8288503070334672,
6.939092522889553
],
[
3.6799405948985933,
2.2321841247270586,
4.525511098707398
],
[
1.1094204879400609,
0.6729540156870368,
4.914528623882432
],
[
2.3252304573468736,
1.41044192952918,
9.442881303709619
]
] |
[
[
4.5791502862508375,
0,
1.261532505798476
],
[
2.115801665593112,
4.061034431760526,
1.261532505798476
],
[
0,
0,
8.94153861
]
] |
[
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.026284
| 0
| 0.011531
| 166
| 166
|
[
"Co",
"Mo"
] |
mp-1188143
|
mp-1188143
|
Sm(BIr)4
|
# generated using pymatgen
data_Sm(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68556300
_cell_length_b 7.68556300
_cell_length_c 3.98656000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(BIr)4
_chemical_formula_sum 'Sm2 B8 Ir8'
_cell_volume 235.47764222
_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 0.00000000 0.00000000 0.00000000 1
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.65811100 0.77889100 0.11044900 1
B B3 1 0.34188900 0.22110900 0.11044900 1
B B4 1 0.27889100 0.84188900 0.61044900 1
B B5 1 0.72110900 0.15811100 0.61044900 1
B B6 1 0.84188900 0.72110900 0.38955100 1
B B7 1 0.15811100 0.27889100 0.38955100 1
B B8 1 0.22110900 0.65811100 0.88955100 1
B B9 1 0.77889100 0.34188900 0.88955100 1
Ir Ir10 1 0.15979500 0.39080800 0.88919500 1
Ir Ir11 1 0.84020500 0.60919200 0.88919500 1
Ir Ir12 1 0.89080800 0.34020500 0.38919500 1
Ir Ir13 1 0.10919200 0.65979500 0.38919500 1
Ir Ir14 1 0.34020500 0.10919200 0.61080500 1
Ir Ir15 1 0.65979500 0.89080800 0.61080500 1
Ir Ir16 1 0.60919200 0.15979500 0.11080500 1
Ir Ir17 1 0.39080800 0.84020500 0.11080500 1
|
# generated using pymatgen
data_Sm(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68556300
_cell_length_b 7.68556300
_cell_length_c 3.98656000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(BIr)4
_chemical_formula_sum 'Sm2 B8 Ir8'
_cell_volume 235.47764222
_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 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
B B2 1 0.77889100 0.65811100 0.11044900 1.0
B B3 1 0.22110900 0.34188900 0.11044900 1.0
B B4 1 0.84188900 0.27889100 0.61044900 1.0
B B5 1 0.15811100 0.72110900 0.61044900 1.0
B B6 1 0.72110900 0.84188900 0.38955100 1.0
B B7 1 0.27889100 0.15811100 0.38955100 1.0
B B8 1 0.65811100 0.22110900 0.88955100 1.0
B B9 1 0.34188900 0.77889100 0.88955100 1.0
Ir Ir10 1 0.39080800 0.15979500 0.88919500 1.0
Ir Ir11 1 0.60919200 0.84020500 0.88919500 1.0
Ir Ir12 1 0.34020500 0.89080800 0.38919500 1.0
Ir Ir13 1 0.65979500 0.10919200 0.38919500 1.0
Ir Ir14 1 0.10919200 0.34020500 0.61080500 1.0
Ir Ir15 1 0.89080800 0.65979500 0.61080500 1.0
Ir Ir16 1 0.15979500 0.60919200 0.11080500 1.0
Ir Ir17 1 0.84020500 0.39080800 0.11080500 1.0
|
[
[
0,
0,
0
],
[
1.9932799999999997,
3.8427814999999996,
3.8427815
],
[
0.44031156543999966,
5.057953551493,
5.986215850632999
],
[
0.44031156543999983,
2.627609448507,
1.699347149367
],
[
2.43359156544,
2.143434350633,
6.470390948506999
],
[
2.4335915654399995,
5.542128649367,
1.2151720514930002
],
[
1.5529684345599994,
6.470390948506999,
5.542128649367001
],
[
1.5529684345599999,
1.2151720514929998,
2.143434350633
],
[
3.54624843456,
1.6993471493669998,
5.057953551493
],
[
3.5462484345599994,
5.986215850632999,
2.6276094485070005
],
[
3.5448292192,
1.2281145395849997,
3.003579504904
],
[
3.5448292191999995,
6.457448460414999,
4.6819834950959995
],
[
1.5515492191999998,
6.846361004904001,
2.614666960415
],
[
1.5515492192000002,
0.839201995096,
5.0708960395850005
],
[
2.4350107808,
2.6146669604149997,
0.8392019950960004
],
[
2.4350107807999994,
5.0708960395850005,
6.846361004904001
],
[
0.4417307807999997,
4.681983495095999,
1.2281145395850002
],
[
0.44173078079999983,
3.003579504904,
6.457448460415
]
] |
[
[
3.98656,
0,
2.4410639718044363e-16
],
[
-4.706050063797665e-16,
7.685563,
4.706050063797665e-16
],
[
0,
0,
7.685563
]
] |
[
62,
62,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.568487
| 0
| 0
| 86
| 86
|
[
"B",
"Ir",
"Sm"
] |
mp-1217973
|
mp-1217973
|
SrPrVO4
|
# generated using pymatgen
data_SrPrVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91940670
_cell_length_b 6.91940670
_cell_length_c 6.91940670
_cell_angle_alpha 147.15525741
_cell_angle_beta 147.15525741
_cell_angle_gamma 47.13395316
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPrVO4
_chemical_formula_sum 'Sr1 Pr1 V1 O4'
_cell_volume 97.08318981
_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 0.64561000 0.64561000 0.00000000 1
Pr Pr1 1 0.35792900 0.35792900 0.00000000 1
V V2 1 0.00300000 0.00300000 0.00000000 1
O O3 1 0.99227800 0.49227800 0.50000000 1
O O4 1 0.49227800 0.99227800 0.50000000 1
O O5 1 0.83429800 0.83429800 0.00000000 1
O O6 1 0.17460800 0.17460800 0.00000000 1
|
# generated using pymatgen
data_SrPrVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91245400
_cell_length_b 3.91245400
_cell_length_c 12.68456399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPrVO4
_chemical_formula_sum 'Sr2 Pr2 V2 O8'
_cell_volume 194.16637936
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.14561000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.64561000 1.0
Pr Pr2 1 0.00000000 0.00000000 0.35792900 1.0
Pr Pr3 1 0.50000000 0.50000000 0.85792900 1.0
V V4 1 0.00000000 0.00000000 0.00300000 1.0
V V5 1 0.50000000 0.50000000 0.50300000 1.0
O O6 1 0.50000000 0.00000000 0.49227800 1.0
O O7 1 0.00000000 0.50000000 0.49227800 1.0
O O8 1 0.50000000 0.50000000 0.33429800 1.0
O O9 1 0.00000000 0.00000000 0.17460800 1.0
O O10 1 0.00000000 0.50000000 0.99227800 1.0
O O11 1 0.50000000 0.00000000 0.99227800 1.0
O O12 1 0.00000000 0.00000000 0.83429800 1.0
O O13 1 0.50000000 0.50000000 0.67460800 1.0
|
[
[
2.212391831892291,
2.4137114795594967,
0.58683393574414
],
[
1.2265596815374227,
1.3381721723133952,
4.161492548924683
],
[
0.010280471950057884,
0.01121595768138426,
0.034879760083072475
],
[
3.5633701550054253,
1.8404564051588268,
5.170456168282857
],
[
1.523941950424619,
3.709782685389537,
5.170456168345722
],
[
2.8589923956631305,
3.1191503538878407,
2.780631325929066
],
[
0.5983508820852358,
0.6527986462770474,
2.0300950495283727
]
] |
[
[
3.7528401962571203,
0,
-1.1061133528841198
],
[
-0.3260162129044925,
3.7386525604614205,
-1.1061133527583893
],
[
0,
0,
6.9194067
]
] |
[
38,
59,
23,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.158656
| 0.3229
| 0.01014
| 107
| 107
|
[
"O",
"Pr",
"Sr",
"V"
] |
mp-1394
|
mp-1394
|
Rb2O
|
# generated using pymatgen
data_Rb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86290768
_cell_length_b 4.86290768
_cell_length_c 4.86290768
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2O
_chemical_formula_sum 'Rb2 O1'
_cell_volume 81.31545149
_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
O O2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Rb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87718999
_cell_length_b 6.87718999
_cell_length_c 6.87718999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2O
_chemical_formula_sum 'Rb8 O4'
_cell_volume 325.26180506
_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
O O8 1 0.00000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.50000000 1.0
O O10 1 0.50000000 0.00000000 0.50000000 1.0
O O11 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.4038005290461508,
0.992636873521795,
2.4314538400000014
],
[
4.2114015871384485,
2.977910620565386,
7.29436152
],
[
0,
0,
0
]
] |
[
[
4.2114015871384485,
0,
2.4314538399999996
],
[
1.4038005290461486,
3.9705474940871817,
2.4314538399999996
],
[
0,
0,
4.86290768
]
] |
[
37,
37,
8
] |
[
1,
1,
1
] | -1.129995
| 1.3243
| 0.003173
| 225
| 225
|
[
"Rb",
"O"
] |
mp-1225301
|
mp-1225301
|
DyAgTe2
|
# generated using pymatgen
data_DyAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50443376
_cell_length_b 4.50443376
_cell_length_c 7.34198100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999652
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAgTe2
_chemical_formula_sum 'Dy1 Ag1 Te2'
_cell_volume 129.01027867
_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 0.01384000 1
Ag Ag1 1 0.33333300 0.66666700 0.61257700 1
Te Te2 1 0.33333300 0.66666700 0.23420500 1
Te Te3 1 0.66666700 0.33333300 0.76937900 1
|
# generated using pymatgen
data_DyAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50443376
_cell_length_b 4.50443376
_cell_length_c 7.34198100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyAgTe2
_chemical_formula_sum 'Dy1 Ag1 Te2'
_cell_volume 129.01027398
_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 0.01384000 1.0
Ag Ag1 1 0.33333333 0.66666667 0.61257700 1.0
Te Te2 1 0.33333333 0.66666667 0.23420500 1.0
Te Te3 1 0.66666667 0.33333333 0.76937900 1.0
|
[
[
0,
0,
7.24036798296
],
[
2.2522169984670155,
1.3003179991424303,
2.8444523049630006
],
[
2.2522169984670155,
1.3003179991424303,
5.622452339895001
],
[
-1.8470898907170732e-16,
2.60063599828486,
1.6932150002010002
]
] |
[
[
4.504433996934032,
0,
1.276002301075886e-15
],
[
-2.252216998467017,
3.900953997427291,
2.7581701930776386e-16
],
[
0,
0,
7.341981
]
] |
[
66,
47,
52,
52
] |
[
1,
1,
1
] | -1.106532
| 1.0712
| 0.01921
| 156
| 156
|
[
"Ag",
"Dy",
"Te"
] |
mp-643026
|
mp-643026
|
SrH4(ClO)2
|
# generated using pymatgen
data_SrH4(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74891208
_cell_length_b 6.74891208
_cell_length_c 6.72261559
_cell_angle_alpha 76.43090541
_cell_angle_beta 76.43090541
_cell_angle_gamma 57.22049519
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH4(ClO)2
_chemical_formula_sum 'Sr2 H8 Cl4 O4'
_cell_volume 248.07735873
_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 0.25681400 0.74318600 0.75000000 1
Sr Sr1 1 0.74318600 0.25681400 0.25000000 1
H H2 1 0.57419900 0.18350400 0.88013200 1
H H3 1 0.81649600 0.42580100 0.61986800 1
H H4 1 0.42580100 0.81649600 0.11986800 1
H H5 1 0.18350400 0.57419900 0.38013200 1
H H6 1 0.35116400 0.26882900 0.04963200 1
H H7 1 0.73117100 0.64883600 0.45036800 1
H H8 1 0.64883600 0.73117100 0.95036800 1
H H9 1 0.26882900 0.35116400 0.54963200 1
Cl Cl10 1 0.94772100 0.76020900 0.15334400 1
Cl Cl11 1 0.23979100 0.05227900 0.34665600 1
Cl Cl12 1 0.05227900 0.23979100 0.84665600 1
Cl Cl13 1 0.76020900 0.94772100 0.65334400 1
O O14 1 0.47227100 0.30912600 0.97368900 1
O O15 1 0.69087400 0.52772900 0.52631100 1
O O16 1 0.52772900 0.69087400 0.02631100 1
O O17 1 0.30912600 0.47227100 0.47368900 1
|
# generated using pymatgen
data_SrH4(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.84970400
_cell_length_b 6.46341800
_cell_length_c 6.72261559
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.50067329
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH4(ClO)2
_chemical_formula_sum 'Sr4 H16 Cl8 O8'
_cell_volume 496.15471694
_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 0.74318600 0.75000000 1.0
Sr Sr1 1 0.00000000 0.25681400 0.25000000 1.0
Sr Sr2 1 0.50000000 0.24318600 0.75000000 1.0
Sr Sr3 1 0.50000000 0.75681400 0.25000000 1.0
H H4 1 0.62114850 0.80465250 0.88013200 1.0
H H5 1 0.87885150 0.30465250 0.61986800 1.0
H H6 1 0.87885150 0.69534750 0.11986800 1.0
H H7 1 0.62114850 0.19534750 0.38013200 1.0
H H8 1 0.69000350 0.95883250 0.04963200 1.0
H H9 1 0.80999650 0.45883250 0.45036800 1.0
H H10 1 0.80999650 0.54116750 0.95036800 1.0
H H11 1 0.69000350 0.04116750 0.54963200 1.0
H H12 1 0.12114850 0.30465250 0.88013200 1.0
H H13 1 0.37885150 0.80465250 0.61986800 1.0
H H14 1 0.37885150 0.19534750 0.11986800 1.0
H H15 1 0.12114850 0.69534750 0.38013200 1.0
H H16 1 0.19000350 0.45883250 0.04963200 1.0
H H17 1 0.30999650 0.95883250 0.45036800 1.0
H H18 1 0.30999650 0.04116750 0.95036800 1.0
H H19 1 0.19000350 0.54116750 0.54963200 1.0
Cl Cl20 1 0.64603500 0.40624400 0.15334400 1.0
Cl Cl21 1 0.85396500 0.90624400 0.34665600 1.0
Cl Cl22 1 0.85396500 0.09375600 0.84665600 1.0
Cl Cl23 1 0.64603500 0.59375600 0.65334400 1.0
Cl Cl24 1 0.14603500 0.90624400 0.15334400 1.0
Cl Cl25 1 0.35396500 0.40624400 0.34665600 1.0
Cl Cl26 1 0.35396500 0.59375600 0.84665600 1.0
Cl Cl27 1 0.14603500 0.09375600 0.65334400 1.0
O O28 1 0.60930150 0.91842750 0.97368900 1.0
O O29 1 0.89069850 0.41842750 0.52631100 1.0
O O30 1 0.89069850 0.58157250 0.02631100 1.0
O O31 1 0.60930150 0.08157250 0.47368900 1.0
O O32 1 0.10930150 0.41842750 0.97368900 1.0
O O33 1 0.39069850 0.91842750 0.52631100 1.0
O O34 1 0.39069850 0.08157250 0.02631100 1.0
O O35 1 0.10930150 0.58157250 0.47368900 1.0
|
[
[
0.8119874638394763,
4.858571996873691,
-1.977773422978561
],
[
4.001921999047657,
1.619523998957897,
-2.6944723486960402
],
[
3.875791258382894,
5.701579585003247,
-2.279998414845293
],
[
2.7248525918064788,
4.015564408744134,
2.3588408645888235
],
[
0.9381182045042393,
0.7765164108283406,
4.356664723170692
],
[
2.0890568710806545,
2.462531587087453,
-0.28217455626342386
],
[
4.106124477088939,
0.3215208604651133,
0.22337739982151397
],
[
1.6051257038358033,
2.9175271374506804,
2.387084690944341
],
[
0.7077849857981943,
6.156575135366474,
1.8532889085038857
],
[
3.208783759051331,
3.560568858380907,
-0.3104183826189416
],
[
1.228703213139755,
0.9933771523847988,
0.9871403892662205
],
[
5.07934414207484,
2.2456708455309955,
1.2977988362176742
],
[
3.5852062497473782,
5.484718843446788,
1.0895259190591784
],
[
-0.265434679187706,
4.232425150300593,
0.7788674721077227
],
[
3.0824968679604896,
6.307650812085263,
-2.1986693255464878
],
[
2.226978789471379,
3.4094931816621186,
2.981779134074828
],
[
1.7314125949266441,
0.1704451837463248,
4.275335633871887
],
[
2.5869306734157553,
3.068602814169469,
-0.9051128257494283
]
] |
[
[
5.674217502779628,
0,
-3.0950004780699167
],
[
-0.8603080398924946,
6.478095995831588,
-1.5772452936046846
],
[
0,
0,
6.74891208
]
] |
[
38,
38,
1,
1,
1,
1,
1,
1,
1,
1,
17,
17,
17,
17,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.808709
| 5.2889
| 0.010579
| 15
| 15
|
[
"Cl",
"H",
"O",
"Sr"
] |
mp-758804
|
mp-758804
|
V2OF5
|
# generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12848913
_cell_length_b 5.34986306
_cell_length_c 5.12852017
_cell_angle_alpha 118.12942042
_cell_angle_beta 118.98599114
_cell_angle_gamma 91.32534176
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2OF5
_chemical_formula_sum 'V2 O1 F5'
_cell_volume 102.61051467
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.68125300 0.98807400 0.32701800 1
V V1 1 0.15438000 0.46127200 0.32581900 1
O O2 1 0.97855600 0.22444600 0.38742000 1
F F3 1 0.31613000 0.72396700 0.22365600 1
F F4 1 0.40017200 0.21703300 0.20703800 1
F F5 1 0.51160300 0.71709900 0.81675400 1
F F6 1 0.91523200 0.73150700 0.42896800 1
F F7 1 0.80382700 0.23183700 0.81680700 1
|
# generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83710183
_cell_length_b 5.20690609
_cell_length_c 5.38996367
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.16140306
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2OF5
_chemical_formula_sum 'V4 O2 F10'
_cell_volume 205.22106727
_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 0.73663650 0.60230750 0.23637200 1.0
V V1 1 0.26336350 0.60230750 0.76362800 1.0
V V2 1 0.23663650 0.10230750 0.23637200 1.0
V V3 1 0.76336350 0.10230750 0.76362800 1.0
O O4 1 0.00000000 0.16297400 0.00000000 1.0
O O5 1 0.50000000 0.66297400 0.00000000 1.0
F F6 1 0.00000000 0.50011850 0.50000000 1.0
F F7 1 0.70270750 0.28729750 0.00741300 1.0
F F8 1 0.70181700 0.39783800 0.50734700 1.0
F F9 1 0.29818300 0.39783800 0.49265300 1.0
F F10 1 0.29729250 0.28729750 0.99258700 1.0
F F11 1 0.50000000 0.00011850 0.50000000 1.0
F F12 1 0.20270750 0.78729750 0.00741300 1.0
F F13 1 0.20181700 0.89783800 0.50734700 1.0
F F14 1 0.79818300 0.89783800 0.49265300 1.0
F F15 1 0.79729250 0.78729750 0.99258700 1.0
|
[
[
2.159577516495441,
1.4378573430914743,
-1.6505862043047481
],
[
0.6457147978824148,
3.6675534967360535,
1.1055077708297094
],
[
2.9419285171023994,
0.6913630647923841,
2.3058803068798825
],
[
1.2397434869745811,
2.119764615724237,
-0.012907251408063406
],
[
-2.022413645307534,
4.199767392098031,
3.6292512217871926
],
[
3.3069868806201717,
0.4227532380740795,
-0.41870008852523843
],
[
-1.1773447268772552,
2.958746637703936,
0.9107854786623838
],
[
0.902912852779768,
2.481540932980727,
2.6574650497423216
]
] |
[
[
4.523521959653891,
0,
-2.416433288352314
],
[
-2.8796288235681513,
4.242167859857305,
-0.11605525135052161
],
[
0,
0,
5.347210900198885
]
] |
[
23,
23,
8,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.01598
| 0.8218
| 0.030591
| 5
| 5
|
[
"F",
"O",
"V"
] |
mp-758951
|
mp-758951
|
MnOF
|
# generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72463500
_cell_length_b 8.93638600
_cell_length_c 5.45922200
_cell_angle_alpha 90.00328269
_cell_angle_beta 89.99975102
_cell_angle_gamma 89.99846789
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnOF
_chemical_formula_sum 'Mn4 O4 F4'
_cell_volume 181.70898160
_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
Mn Mn0 1 0.74998300 0.40469500 0.36701100 1
Mn Mn1 1 0.74996900 0.09531000 0.86692700 1
Mn Mn2 1 0.25000100 0.90465300 0.13296700 1
Mn Mn3 1 0.25002300 0.59532900 0.63292800 1
O O4 1 0.74998600 0.95894000 0.13898400 1
O O5 1 0.24999200 0.45893100 0.36104200 1
O O6 1 0.75001200 0.54107100 0.63896100 1
O O7 1 0.24997600 0.04106500 0.86108800 1
F F8 1 0.75000700 0.29647500 0.06659100 1
F F9 1 0.25000800 0.79647000 0.43346000 1
F F10 1 0.75000500 0.20353800 0.56660300 1
F F11 1 0.25004000 0.70352300 0.93343900 1
|
# generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72463500
_cell_length_b 5.45922200
_cell_length_c 8.93638600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnOF
_chemical_formula_sum 'Mn4 O4 F4'
_cell_volume 181.70898178
_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
Mn Mn0 1 0.25000000 0.63297800 0.40469250 1.0
Mn Mn1 1 0.25000000 0.13297800 0.09530750 1.0
Mn Mn2 1 0.75000000 0.86702200 0.90469250 1.0
Mn Mn3 1 0.75000000 0.36702200 0.59530750 1.0
O O4 1 0.25000000 0.86100500 0.95893750 1.0
O O5 1 0.75000000 0.63899500 0.45893750 1.0
O O6 1 0.25000000 0.36100500 0.54106250 1.0
O O7 1 0.75000000 0.13899500 0.04106250 1.0
F F8 1 0.25000000 0.93339800 0.29647250 1.0
F F9 1 0.75000000 0.56660200 0.79647250 1.0
F F10 1 0.25000000 0.43339800 0.20352750 1.0
F F11 1 0.75000000 0.06660200 0.70352750 1.0
|
[
[
0.9312370902572547,
3.455627468853674,
5.319702183094641
],
[
0.9312773713774652,
0.726475048006782,
8.084642330472485
],
[
2.79349310038283,
4.733325620512532,
0.8518611044446559
],
[
2.79339929357517,
2.0039275346760457,
3.616256142766036
],
[
0.931231327781037,
4.700477481792756,
0.36668360210180645
],
[
2.7935212095299256,
3.4882135649178827,
4.835076283170486
],
[
0.9311226220536788,
1.9709920484044139,
4.101078663399263
],
[
2.7935689368350354,
0.7583514452121632,
8.569444561074834
],
[
0.9311548284424593,
5.09568693938637,
6.286703908468825
],
[
2.793459896780265,
3.0928676267744946,
1.818720138373819
],
[
0.9311504116644593,
2.366010433228343,
7.117381207750304
],
[
2.793328843195451,
0.3633712749421707,
2.6494867878072457
]
] |
[
[
3.7246349986683556,
0,
0.00009959809566447067
],
[
0.000023731526437646473,
5.4592219909882695,
-0.0003127792938619997
],
[
0,
0,
8.936386
]
] |
[
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.336061
| 2.2683
| 0.051016
| 62
| 62
|
[
"F",
"Mn",
"O"
] |
mp-754852
|
mp-754852
|
BaSrI4
|
# generated using pymatgen
data_BaSrI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.95825354
_cell_length_b 9.95825354
_cell_length_c 9.95825370
_cell_angle_alpha 34.28287297
_cell_angle_beta 34.28287297
_cell_angle_gamma 34.28287522
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrI4
_chemical_formula_sum 'Ba1 Sr1 I4'
_cell_volume 279.42357330
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1
I I2 1 0.62280100 0.62280100 0.62280100 1
I I3 1 0.87090300 0.87090300 0.87090300 1
I I4 1 0.12909700 0.12909700 0.12909700 1
I I5 1 0.37719900 0.37719900 0.37719900 1
|
# generated using pymatgen
data_BaSrI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87002183
_cell_length_b 5.87002183
_cell_length_c 28.09145537
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrI4
_chemical_formula_sum 'Ba3 Sr3 I12'
_cell_volume 838.27073492
_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
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.33333333 1.0
Ba Ba2 1 0.33333333 0.66666667 0.66666667 1.0
Sr Sr3 1 0.33333333 0.66666667 0.16666667 1.0
Sr Sr4 1 1.00000000 1.00000000 0.50000000 1.0
Sr Sr5 1 0.66666667 0.33333333 0.83333333 1.0
I I6 1 0.33333333 0.66666667 0.28946767 1.0
I I7 1 0.66666667 0.33333333 0.20423633 1.0
I I8 1 0.00000000 0.00000000 0.12909700 1.0
I I9 1 0.33333333 0.66666667 0.04386567 1.0
I I10 1 0.00000000 0.00000000 0.62280100 1.0
I I11 1 0.33333333 0.66666667 0.53756967 1.0
I I12 1 0.66666667 0.33333333 0.46243033 1.0
I I13 1 0.00000000 0.00000000 0.37719900 1.0
I I14 1 0.66666667 0.33333333 0.95613433 1.0
I I15 1 0.00000000 0.00000000 0.87090300 1.0
I I16 1 0.33333333 0.66666667 0.79576367 1.0
I I17 1 0.66666667 0.33333333 0.71053233 1.0
|
[
[
0,
0,
0
],
[
4.073553734035908,
2.501169105070736,
6.709207174908782
],
[
5.074026678222595,
3.1154612396143198,
3.4654678250259265
],
[
7.095340335266148,
4.356551354226839,
6.870206324134769
],
[
1.0517671328056672,
0.6457868559146337,
6.548208025682799
],
[
3.073080789849221,
1.8868769705271533,
9.952946524791637
]
] |
[
[
5.60927593155859,
0,
1.7300803249087824
],
[
2.5378315365132273,
5.002338210141473,
1.7300803249087824
],
[
0,
0,
9.9582537
]
] |
[
56,
38,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.984589
| 3.4274
| 0.021852
| 166
| 166
|
[
"Ba",
"I",
"Sr"
] |
mp-864886
|
mp-864886
|
Dy2NiIr
|
# generated using pymatgen
data_Dy2NiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82508737
_cell_length_b 4.82508737
_cell_length_c 4.82508737
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2NiIr
_chemical_formula_sum 'Dy2 Ni1 Ir1'
_cell_volume 79.43292364
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Dy2NiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82370400
_cell_length_b 6.82370400
_cell_length_c 6.82370400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2NiIr
_chemical_formula_sum 'Dy8 Ni4 Ir4'
_cell_volume 317.73169430
_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 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.3928827459664817,
0.9849168350706382,
2.4125436850000006
],
[
4.178648237899445,
2.954750505211915,
7.2376310550000005
],
[
0,
0,
0
],
[
2.7857654919329633,
1.9698336701412773,
4.82508737
]
] |
[
[
4.178648237899445,
0,
2.4125436850000006
],
[
1.3928827459664814,
3.939667340282553,
2.412543685
],
[
0,
0,
4.825087369999999
]
] |
[
66,
66,
28,
77
] |
[
1,
1,
1
] | -0.655725
| 0
| 0.025302
| 225
| 225
|
[
"Dy",
"Ir",
"Ni"
] |
mp-1186210
|
mp-1186210
|
Nb2TcOs
|
# generated using pymatgen
data_Nb2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52211616
_cell_length_b 4.52211616
_cell_length_c 4.52211616
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2TcOs
_chemical_formula_sum 'Nb2 Tc1 Os1'
_cell_volume 65.38982018
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.25000000 0.25000000 1
Nb Nb1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
Os Os3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nb2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39523800
_cell_length_b 6.39523800
_cell_length_c 6.39523800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2TcOs
_chemical_formula_sum 'Nb8 Tc4 Os4'
_cell_volume 261.55928123
_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
Nb Nb0 1 0.75000000 0.25000000 0.75000000 1.0
Nb Nb1 1 0.75000000 0.25000000 0.25000000 1.0
Nb Nb2 1 0.75000000 0.75000000 0.25000000 1.0
Nb Nb3 1 0.75000000 0.75000000 0.75000000 1.0
Nb Nb4 1 0.25000000 0.25000000 0.25000000 1.0
Nb Nb5 1 0.25000000 0.25000000 0.75000000 1.0
Nb Nb6 1 0.25000000 0.75000000 0.75000000 1.0
Nb Nb7 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc8 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc9 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc10 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc11 1 0.50000000 0.50000000 0.00000000 1.0
Os Os12 1 0.00000000 0.50000000 0.00000000 1.0
Os Os13 1 0.00000000 0.00000000 0.50000000 1.0
Os Os14 1 0.50000000 0.50000000 0.50000000 1.0
Os Os15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.916267473424136,
2.7692192873985135,
6.783174240000001
],
[
1.3054224911413796,
0.9230730957995038,
2.2610580800000015
],
[
0,
0,
0
],
[
2.610844982282758,
1.8461461915990083,
4.522116160000001
]
] |
[
[
3.9162674734241354,
0,
2.2610580800000006
],
[
1.3054224911413776,
3.6922923831980183,
2.2610580800000006
],
[
0,
0,
4.52211616
]
] |
[
41,
41,
43,
76
] |
[
1,
1,
1
] | -0.253493
| 0
| 0
| 225
| 225
|
[
"Nb",
"Os",
"Tc"
] |
mp-1206887
|
mp-1206887
|
ThCoGe2
|
# generated using pymatgen
data_ThCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67669967
_cell_length_b 8.67669967
_cell_length_c 4.23151500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.88707684
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCoGe2
_chemical_formula_sum 'Th2 Co2 Ge4'
_cell_volume 150.11368391
_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 0.61031500 0.38968500 0.25000000 1
Th Th1 1 0.38968500 0.61031500 0.75000000 1
Co Co2 1 0.81938000 0.18062000 0.25000000 1
Co Co3 1 0.18062000 0.81938000 0.75000000 1
Ge Ge4 1 0.95650300 0.04349700 0.25000000 1
Ge Ge5 1 0.04349700 0.95650300 0.75000000 1
Ge Ge6 1 0.25005700 0.74994300 0.25000000 1
Ge Ge7 1 0.74994300 0.25005700 0.75000000 1
|
# generated using pymatgen
data_ThCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21475800
_cell_length_b 16.83378400
_cell_length_c 4.23151500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCoGe2
_chemical_formula_sum 'Th4 Co4 Ge8'
_cell_volume 300.22736771
_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
Th Th0 1 0.50000000 0.88968500 0.25000000 1.0
Th Th1 1 0.00000000 0.61031500 0.75000000 1.0
Th Th2 1 0.00000000 0.38968500 0.25000000 1.0
Th Th3 1 0.50000000 0.11031500 0.75000000 1.0
Co Co4 1 0.50000000 0.68062000 0.25000000 1.0
Co Co5 1 0.00000000 0.81938000 0.75000000 1.0
Co Co6 1 0.00000000 0.18062000 0.25000000 1.0
Co Co7 1 0.50000000 0.31938000 0.75000000 1.0
Ge Ge8 1 0.50000000 0.54349700 0.25000000 1.0
Ge Ge9 1 0.00000000 0.95650300 0.75000000 1.0
Ge Ge10 1 0.00000000 0.74994300 0.25000000 1.0
Ge Ge11 1 0.50000000 0.75005700 0.75000000 1.0
Ge Ge12 1 0.00000000 0.04349700 0.25000000 1.0
Ge Ge13 1 0.50000000 0.45650300 0.75000000 1.0
Ge Ge14 1 0.50000000 0.24994300 0.25000000 1.0
Ge Ge15 1 0.00000000 0.25005700 0.75000000 1.0
|
[
[
2.4953063787387872,
1.05787875,
1.2895780127860896
],
[
1.5932485129790754,
3.17363625,
6.36344988869108
],
[
3.350080107175782,
1.05787875,
4.703552507516965
],
[
0.7384747845420808,
3.17363625,
2.9494753939602054
],
[
3.91071501959281,
1.05787875,
6.9427337413006285
],
[
0.17783987212505276,
3.17363625,
0.7102941601765417
],
[
1.0223717705582933,
1.05787875,
4.083362687340865
],
[
3.066183121159569,
3.17363625,
3.569665214136304
]
] |
[
[
4.0885548917178625,
0,
-1.02367176852283
],
[
6.804795113946432e-16,
4.231515,
2.591055650147006e-16
],
[
0,
0,
8.67669967
]
] |
[
90,
90,
27,
27,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.685885
| 0
| 0
| 63
| 63
|
[
"Co",
"Ge",
"Th"
] |
mp-1218568
|
mp-1218568
|
Sr4Co(IrO4)3
|
# generated using pymatgen
data_Sr4Co(IrO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60178800
_cell_length_b 5.66269516
_cell_length_c 7.95260959
_cell_angle_alpha 90.31303636
_cell_angle_beta 90.03886910
_cell_angle_gamma 90.13688806
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Co(IrO4)3
_chemical_formula_sum 'Sr4 Co1 Ir3 O12'
_cell_volume 252.26191568
_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 0.50407500 0.46375200 0.75880500 1
Sr Sr1 1 0.98752600 0.95829100 0.75994200 1
Sr Sr2 1 0.49592500 0.53624800 0.24119500 1
Sr Sr3 1 0.01247400 0.04170900 0.24005800 1
Co Co4 1 0.00000000 0.50000000 0.00000000 1
Ir Ir5 1 0.50000000 0.00000000 0.50000000 1
Ir Ir6 1 0.00000000 0.50000000 0.50000000 1
Ir Ir7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.77700700 0.21202800 0.97223100 1
O O9 1 0.70061600 0.70171300 0.53642400 1
O O10 1 0.20285300 0.79554300 0.46102700 1
O O11 1 0.29130400 0.27861200 0.03351700 1
O O12 1 0.22299300 0.78797200 0.02776900 1
O O13 1 0.29938400 0.29828700 0.46357600 1
O O14 1 0.79714700 0.20445700 0.53897300 1
O O15 1 0.70869600 0.72138800 0.96648300 1
O O16 1 0.42325900 0.01569400 0.75046200 1
O O17 1 0.05684300 0.50835200 0.74181000 1
O O18 1 0.57674100 0.98430600 0.24953800 1
O O19 1 0.94315700 0.49164800 0.25819000 1
|
# generated using pymatgen
data_Sr4Co(IrO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60178800
_cell_length_b 5.66269516
_cell_length_c 7.95260959
_cell_angle_alpha 90.31303636
_cell_angle_beta 90.03886910
_cell_angle_gamma 90.13688806
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Co(IrO4)3
_chemical_formula_sum 'Sr4 Co1 Ir3 O12'
_cell_volume 252.26191551
_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 0.50407500 0.46375200 0.75880500 1.0
Sr Sr1 1 0.98752600 0.95829100 0.75994200 1.0
Sr Sr2 1 0.49592500 0.53624800 0.24119500 1.0
Sr Sr3 1 0.01247400 0.04170900 0.24005800 1.0
Co Co4 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir5 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir6 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.77700700 0.21202800 0.97223100 1.0
O O9 1 0.70061600 0.70171300 0.53642400 1.0
O O10 1 0.20285300 0.79554300 0.46102700 1.0
O O11 1 0.29130400 0.27861200 0.03351700 1.0
O O12 1 0.22299300 0.78797200 0.02776900 1.0
O O13 1 0.29938400 0.29828700 0.46357600 1.0
O O14 1 0.79714700 0.20445700 0.53897300 1.0
O O15 1 0.70869600 0.72138800 0.96648300 1.0
O O16 1 0.42325900 0.01569400 0.75046200 1.0
O O17 1 0.05684300 0.50835200 0.74181000 1.0
O O18 1 0.57674100 0.98430600 0.24953800 1.0
O O19 1 0.94315700 0.49164800 0.25819000 1.0
|
[
[
2.784349910343321,
2.6260394933364686,
1.9305926374656723
],
[
0.08286152242714333,
5.4264132814713415,
1.9386878201437427
],
[
2.8309867922283747,
3.0365549393268267,
6.049154801671251
],
[
5.532475180144553,
0.23618115119195343,
6.041059618993181
],
[
0.00677499579689521,
2.8312972163316474,
0.015469033469153562
],
[
2.800893355488953,
0,
3.9744046860993083
],
[
0.00677499579689521,
2.8312972163316474,
3.9917738284691535
],
[
2.800893355488953,
0,
7.950709481099308
],
[
1.2520322016587448,
1.2006285723687333,
0.22654833019332185
],
[
1.6865935179306633,
3.973516127127459,
3.7072108626530706
],
[
4.4762270722584026,
4.504837362744255,
4.307825078917651
],
[
3.9737390251811266,
1.5776667600731864,
7.6919884919228165
],
[
4.363304500912951,
4.461965860294563,
7.753199108943602
],
[
3.928743184641033,
1.6890783055358367,
4.272536576483853
],
[
1.139109630313293,
1.1577570699190394,
3.671922360219271
],
[
1.6415976773905698,
4.084927672590109,
0.2877589472141075
],
[
3.2309927230441806,
0.08886875702621774,
1.9827720924769625
],
[
5.290252514292475,
2.878591205033252,
2.065427496225422
],
[
2.384343979527516,
5.573725675637078,
5.996975346659961
],
[
0.3250841882792215,
2.784003227630044,
5.914319942911502
]
] |
[
[
5.601786710977906,
0,
-0.003800217801383268
],
[
0.013549991593790422,
5.662594432663296,
0.030938066938307123
],
[
0,
0,
7.95260959
]
] |
[
38,
38,
38,
38,
27,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.058937
| 0
| 0
| 2
| 2
|
[
"Co",
"Ir",
"O",
"Sr"
] |
mp-1019266
|
mp-1019266
|
SmTe2
|
# generated using pymatgen
data_SmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48771300
_cell_length_b 4.48771300
_cell_length_c 9.05085500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTe2
_chemical_formula_sum 'Sm2 Te4'
_cell_volume 182.28030946
_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 0.00000000 0.50000000 0.72905700 1
Sm Sm1 1 0.50000000 0.00000000 0.27094300 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.50000000 0.50000000 0.00000000 1
Te Te4 1 0.00000000 0.50000000 0.37068000 1
Te Te5 1 0.50000000 0.00000000 0.62932000 1
|
# generated using pymatgen
data_SmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48771300
_cell_length_b 4.48771300
_cell_length_c 9.05085500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTe2
_chemical_formula_sum 'Sm2 Te4'
_cell_volume 182.28030946
_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 0.00000000 0.50000000 0.72905700 1.0
Sm Sm1 1 0.50000000 0.00000000 0.27094300 1.0
Te Te2 1 0.00000000 0.00000000 0.00000000 1.0
Te Te3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.00000000 0.50000000 0.37068000 1.0
Te Te5 1 0.50000000 0.00000000 0.62932000 1.0
|
[
[
-1.3739658402354915e-16,
2.2438565,
6.598589193735
],
[
2.2438565,
0,
2.4522658062650002
],
[
0,
0,
0
],
[
2.2438565,
2.2438565,
2.747931680470983e-16
],
[
-1.3739658402354915e-16,
2.2438565,
3.3549709314000005
],
[
2.2438565,
0,
5.6958840686
]
] |
[
[
4.487713,
0,
2.747931680470983e-16
],
[
-2.747931680470983e-16,
4.487713,
2.747931680470983e-16
],
[
0,
0,
9.050855
]
] |
[
62,
62,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.505779
| 0
| 0.011894
| 129
| 129
|
[
"Sm",
"Te"
] |
mp-1217926
|
mp-1217926
|
TaSi4Mo
|
# generated using pymatgen
data_TaSi4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.12593500
_cell_length_b 4.71636200
_cell_length_c 4.73417891
_cell_angle_alpha 60.28332063
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSi4Mo
_chemical_formula_sum 'Ta3 Si12 Mo3'
_cell_volume 254.53381799
_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
Ta Ta0 1 0.24954600 0.00000000 0.50000000 1
Ta Ta1 1 0.58350400 0.50000000 0.50000000 1
Ta Ta2 1 0.08355300 0.50000000 0.50000000 1
Si Si3 1 0.91588100 0.84244000 0.32403900 1
Si Si4 1 0.41660400 0.83833100 0.32015600 1
Si Si5 1 0.75092900 0.32359100 0.84083000 1
Si Si6 1 0.25103200 0.32023600 0.84184200 1
Si Si7 1 0.58337000 0.83966100 0.83572500 1
Si Si8 1 0.08217900 0.83622100 0.84353000 1
Si Si9 1 0.91588100 0.15756000 0.67596100 1
Si Si10 1 0.41660400 0.16166900 0.67984400 1
Si Si11 1 0.75092900 0.67640900 0.15917000 1
Si Si12 1 0.25103200 0.67976400 0.15815800 1
Si Si13 1 0.58337000 0.16033900 0.16427500 1
Si Si14 1 0.08217900 0.16377900 0.15647000 1
Mo Mo15 1 0.91637400 0.50000000 0.00000000 1
Mo Mo16 1 0.41653800 0.50000000 0.00000000 1
Mo Mo17 1 0.75049300 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TaSi4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71636200
_cell_length_b 13.12593500
_cell_length_c 4.73417891
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.71667937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSi4Mo
_chemical_formula_sum 'Ta3 Si12 Mo3'
_cell_volume 254.53381784
_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
Ta Ta0 1 0.00000000 0.75045400 0.50000000 1.0
Ta Ta1 1 0.50000000 0.41649600 0.50000000 1.0
Ta Ta2 1 0.50000000 0.91644700 0.50000000 1.0
Si Si3 1 0.15756000 0.08411900 0.32403900 1.0
Si Si4 1 0.16166900 0.58339600 0.32015600 1.0
Si Si5 1 0.67640900 0.24907100 0.84083000 1.0
Si Si6 1 0.67976400 0.74896800 0.84184200 1.0
Si Si7 1 0.16033900 0.41663000 0.83572500 1.0
Si Si8 1 0.16377900 0.91782100 0.84353000 1.0
Si Si9 1 0.84244000 0.08411900 0.67596100 1.0
Si Si10 1 0.83833100 0.58339600 0.67984400 1.0
Si Si11 1 0.32359100 0.24907100 0.15917000 1.0
Si Si12 1 0.32023600 0.74896800 0.15815800 1.0
Si Si13 1 0.83966100 0.41663000 0.16427500 1.0
Si Si14 1 0.83622100 0.91782100 0.15647000 1.0
Mo Mo15 1 0.50000000 0.08362600 0.00000000 1.0
Mo Mo16 1 0.50000000 0.58346200 0.00000000 1.0
Mo Mo17 1 0.00000000 0.24950700 0.50000000 1.0
|
[
[
-1.1733934991421064,
2.0557869987290123,
9.850410424489999
],
[
1.1847875008578936,
2.0557869987290123,
5.46689942376
],
[
1.1847875008578936,
2.0557869987290123,
12.029223752945
],
[
-0.01734051541701763,
1.3323103265623004,
1.1041405262650008
],
[
0.011151589955319431,
1.316345084730171,
7.657617975260001
],
[
1.2169407922906859,
3.4571347642826304,
3.2692897563850023
],
[
1.230389238358422,
3.4612956771680583,
9.830905285080002
],
[
-1.2050517974230741,
3.4361451790256083,
5.4686582990499994
],
[
-1.207144184664682,
3.4682360140757673,
12.047258787635
],
[
2.386915517132805,
2.7792636708957237,
1.1041405262650013
],
[
2.358423411760467,
2.795228912727853,
7.657617975260001
],
[
1.1526342094251019,
0.6544392331753937,
3.2692897563850023
],
[
1.1391857633573654,
0.6502783202899662,
9.830905285080002
],
[
3.574626799138861,
0.6754288184324169,
5.4686582990499994
],
[
3.576719186380469,
0.6433379833822571,
12.047258787635
],
[
0.011394001715787194,
4.1115739974580245,
1.0976694403100002
],
[
2.358181,
1.742262076237883e-17,
7.658484286969999
],
[
-1.1733934991421064,
2.0557869987290123,
3.2750126640450006
]
] |
[
[
4.716362,
0,
2.887938813460105e-16
],
[
-2.346786998284213,
4.1115739974580245,
2.8988485243612027e-16
],
[
0,
0,
13.125935
]
] |
[
73,
73,
73,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
42,
42,
42
] |
[
1,
1,
1
] | -0.4108
| 0
| 0.053391
| 3
| 3
|
[
"Mo",
"Si",
"Ta"
] |
mp-1219723
|
mp-1219723
|
PrThCN
|
# generated using pymatgen
data_PrThCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46911144
_cell_length_b 6.46911144
_cell_length_c 6.46911226
_cell_angle_alpha 33.71725416
_cell_angle_beta 33.71725416
_cell_angle_gamma 33.71725730
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrThCN
_chemical_formula_sum 'Pr1 Th1 C1 N1'
_cell_volume 74.32346076
_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 0.74997000 0.74997000 0.74997000 1
Th Th1 1 0.24911200 0.24911200 0.24911200 1
C C2 1 0.99464900 0.99464900 0.99464900 1
N N3 1 0.50627000 0.50626900 0.50626900 1
|
# generated using pymatgen
data_PrThCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75222995
_cell_length_b 3.75222995
_cell_length_c 18.28679767
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrThCN
_chemical_formula_sum 'Pr3 Th3 C3 N3'
_cell_volume 222.97038398
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.66666667 0.33333333 0.08330333 1.0
Pr Pr1 1 0.33333333 0.66666667 0.41663667 1.0
Pr Pr2 1 0.00000000 0.00000000 0.74997000 1.0
Th Th3 1 0.00000000 0.00000000 0.24911200 1.0
Th Th4 1 0.66666667 0.33333333 0.58244533 1.0
Th Th5 1 0.33333333 0.66666667 0.91577867 1.0
C C6 1 0.66666667 0.33333333 0.32798233 1.0
C C7 1 0.33333333 0.66666667 0.66131567 1.0
C C8 1 0.00000000 0.00000000 0.99464900 1.0
N N9 1 0.33333333 0.66666667 0.17293600 1.0
N N10 1 0.00000000 0.00000000 0.50626933 1.0
N N11 1 0.66666667 0.33333333 0.83960267 1.0
|
[
[
3.9160259035506737,
2.399458410901769,
6.4846353419447915
],
[
1.3007574234773598,
0.7970103919577605,
2.176673894949653
],
[
5.193636077364126,
3.182285836693513,
2.2685818129210853
],
[
2.6435240623892495,
1.619763203444456,
4.214719353295425
]
] |
[
[
3.5909710171448532,
0,
1.0881894788067477
],
[
1.6306057173254234,
3.1994058574366564,
1.0881894788067477
],
[
0,
0,
6.46911226
]
] |
[
59,
90,
6,
7
] |
[
1,
1,
1
] | -0.864292
| 0
| 0.070991
| 160
| 160
|
[
"C",
"N",
"Pr",
"Th"
] |
mp-755702
|
mp-755702
|
Li2TiVO4
|
# generated using pymatgen
data_Li2TiVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17491452
_cell_length_b 5.84201800
_cell_length_c 5.17490756
_cell_angle_alpha 90.00256388
_cell_angle_beta 68.71711030
_cell_angle_gamma 90.00256568
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiVO4
_chemical_formula_sum 'Li4 Ti2 V2 O8'
_cell_volume 145.77774107
_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 0.25000800 0.00000000 1
Li Li1 1 0.00000000 0.74999300 0.50000000 1
Li Li2 1 0.50000000 0.00000000 0.50000000 1
Li Li3 1 0.00000000 0.50000000 0.00000000 1
Ti Ti4 1 0.00000000 0.24974000 0.50000100 1
Ti Ti5 1 0.50000000 0.75026100 0.00000000 1
V V6 1 0.49999500 0.49999900 0.50000500 1
V V7 1 0.99999500 0.00000000 0.00000600 1
O O8 1 0.76592200 0.25043600 0.26677600 1
O O9 1 0.26676700 0.74956700 0.76593000 1
O O10 1 0.23406900 0.25043200 0.73323300 1
O O11 1 0.73322300 0.74956400 0.23407900 1
O O12 1 0.24859700 0.00000600 0.24858100 1
O O13 1 0.74849200 0.50000400 0.74847400 1
O O14 1 0.25152400 0.49999500 0.25151000 1
O O15 1 0.75141800 0.99999500 0.75140400 1
|
# generated using pymatgen
data_Li2TiVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13061632
_cell_length_b 4.13061632
_cell_length_c 8.54400531
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiVO4
_chemical_formula_sum 'Li4 Ti2 V2 O8'
_cell_volume 145.77774305
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.75000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.25000000 1.0
Li Li3 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti4 1 0.50000000 0.00000000 0.75000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.25000000 1.0
V V6 1 0.00000000 0.00000000 0.50000000 1.0
V V7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.50000000 0.00000000 0.51634850 1.0
O O9 1 0.50000000 0.00000000 0.98365150 1.0
O O10 1 0.00000000 0.00000000 0.74853575 1.0
O O11 1 0.50000000 0.50000000 0.75146425 1.0
O O12 1 0.00000000 0.50000000 0.01634850 1.0
O O13 1 0.00000000 0.50000000 0.48365150 1.0
O O14 1 0.50000000 0.50000000 0.24853575 1.0
O O15 1 0.00000000 0.00000000 0.25146425 1.0
|
[
[
2.5874572574058026,
1.6231554889326715e-16,
4.381582629062776
],
[
0.9391758109258244,
2.41098856206375,
1.4606611778896843
],
[
3.526633068331627,
2.4109885620637503,
0.00023164897046006744
],
[
2.0101333127848885e-20,
1.9834573839183855e-20,
2.921009
],
[
0.9391776892774464,
2.4109933840408746,
4.383148208675252
],
[
2.5874572574058026,
2.1306458426188673e-17,
1.459095598508776
],
[
3.5266165855171625,
2.411012671949371,
2.921246490987645
],
[
5.174899910348762,
0.000028931862744725065,
0.00023173064430438226
],
[
4.46468000728463,
1.2863877692662382,
4.379205644232489
],
[
2.819182278097581,
3.6932969386829773,
1.4632732763374696
],
[
2.5885564603125877,
3.5356327526553804,
4.3792137820829655
],
[
4.234049014585122,
1.1287235832386413,
1.4632757350122543
],
[
1.7533907481501254,
1.1986518954927383,
5.842098118665139
],
[
5.27927946683416,
3.609124506004207,
2.92133240256218
],
[
1.7740394148353826,
1.2127754664893078,
2.921154737399347
],
[
5.2999248369565235,
3.623252898977901,
0.00037733726022513413
]
] |
[
[
5.174914514811605,
0,
0.0002317304135512858
],
[
1.878351621851649,
4.821977124127501,
0.00023156752736884904
],
[
0,
0,
5.842018
]
] |
[
3,
3,
3,
3,
22,
22,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.738105
| 0
| 0.031472
| 119
| 119
|
[
"Li",
"O",
"Ti",
"V"
] |
mp-556415
|
mp-556415
|
LiMnO2
|
# generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75779073
_cell_length_b 6.18461864
_cell_length_c 5.75778948
_cell_angle_alpha 62.29337946
_cell_angle_beta 90.06646240
_cell_angle_gamma 62.29226603
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnO2
_chemical_formula_sum 'Li4 Mn4 O8'
_cell_volume 154.40724122
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.50000000 0.00000000 1
Li Li2 1 0.50000000 0.00000000 0.50000000 1
Li Li3 1 0.00000000 0.50000000 0.50000000 1
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
Mn Mn6 1 0.49999900 0.50000000 0.50000000 1
Mn Mn7 1 0.50000100 0.00000000 0.00000000 1
O O8 1 0.26861200 0.50149900 0.74935500 1
O O9 1 0.24914500 0.00149900 0.22988900 1
O O10 1 0.73138800 0.49850100 0.25064500 1
O O11 1 0.27011000 0.49850100 0.25085300 1
O O12 1 0.75064700 0.99850100 0.23138900 1
O O13 1 0.75085500 0.99850100 0.77011100 1
O O14 1 0.24935300 0.00149900 0.76861100 1
O O15 1 0.72989000 0.50149900 0.74914800 1
|
# generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75779010
_cell_length_b 5.75779010
_cell_length_c 9.31507367
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnO2
_chemical_formula_sum 'Li8 Mn8 O16'
_cell_volume 308.81469047
_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
Li Li0 1 0.50000000 0.75000000 0.12500000 1.0
Li Li1 1 0.25000000 0.00000000 0.37500000 1.0
Li Li2 1 0.50000000 0.25000000 0.12500000 1.0
Li Li3 1 0.75000000 0.00000000 0.37500000 1.0
Li Li4 1 0.00000000 0.25000000 0.62500000 1.0
Li Li5 1 0.75000000 0.50000000 0.87500000 1.0
Li Li6 1 0.00000000 0.75000000 0.62500000 1.0
Li Li7 1 0.25000000 0.50000000 0.87500000 1.0
Mn Mn8 1 0.25000000 0.50000000 0.37500000 1.0
Mn Mn9 1 0.00000000 0.75000000 0.12500000 1.0
Mn Mn10 1 0.75000000 0.50000000 0.37500000 1.0
Mn Mn11 1 0.00000000 0.25000000 0.12500000 1.0
Mn Mn12 1 0.75000000 0.00000000 0.87500000 1.0
Mn Mn13 1 0.50000000 0.25000000 0.62500000 1.0
Mn Mn14 1 0.25000000 0.00000000 0.87500000 1.0
Mn Mn15 1 0.50000000 0.75000000 0.62500000 1.0
O O16 1 0.00000000 0.26936150 0.37574950 1.0
O O17 1 0.23063850 0.00000000 0.12574950 1.0
O O18 1 0.50000000 0.73063850 0.37425050 1.0
O O19 1 0.50000000 0.26936150 0.37425050 1.0
O O20 1 0.73063850 0.00000000 0.62425050 1.0
O O21 1 0.26936150 0.00000000 0.62425050 1.0
O O22 1 0.76936150 0.00000000 0.12574950 1.0
O O23 1 0.00000000 0.73063850 0.37574950 1.0
O O24 1 0.50000000 0.76936150 0.87574950 1.0
O O25 1 0.73063850 0.50000000 0.62574950 1.0
O O26 1 0.00000000 0.23063850 0.87425050 1.0
O O27 1 0.00000000 0.76936150 0.87425050 1.0
O O28 1 0.23063850 0.50000000 0.12425050 1.0
O O29 1 0.76936150 0.50000000 0.12425050 1.0
O O30 1 0.26936150 0.50000000 0.62574950 1.0
O O31 1 0.50000000 0.23063850 0.87574950 1.0
|
[
[
-0.7067364096065252,
2.4488317438388303,
-1.3385744886644968
],
[
1.84206470503139,
2.4488317438388303,
0.4152079519996539
],
[
1.84206470503139,
2.4488317438388303,
-2.677100319808222
],
[
2.5488011146379153,
5.437498770885685e-16,
1.7537824406641502
],
[
-0.7067364096065252,
2.4488317438388303,
1.753733783143379
],
[
0,
0,
0
],
[
0.0000050976022292654886,
5.437498770885685e-16,
3.0923055947562132
],
[
1.1353231978226357,
4.897663487677661,
-4.015672131421057
],
[
0.11298517026381122,
3.669065011139768,
0.4620373542472903
],
[
2.733506645600238,
3.764402928590902,
2.111592248209005
],
[
3.5711442397989686,
1.228598476537892,
0.3683785497520172
],
[
0.8252477739854307,
1.2275797625324552,
1.8111220223501214
],
[
0.19021416161413893,
3.7717396284954425,
-2.7239722223200817
],
[
0.9506227644625415,
1.1332605590867582,
-1.2811763442096955
],
[
3.4939152484486415,
1.125923859182217,
3.55438812631939
],
[
2.858883049550168,
3.6700788274817175,
-0.9807034412018373
]
] |
[
[
5.0976022292758305,
0,
-2.6770516622874507
],
[
-1.4134728192130503,
4.897663487677661,
-2.6771489773289936
],
[
0,
0,
6.184616543615752
]
] |
[
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.157925
| 0
| 0.001945
| 141
| 141
|
[
"Li",
"Mn",
"O"
] |
mp-862965
|
mp-862965
|
PmTlAu2
|
# generated using pymatgen
data_PmTlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09368612
_cell_length_b 5.09368612
_cell_length_c 5.09368612
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmTlAu2
_chemical_formula_sum 'Pm1 Tl1 Au2'
_cell_volume 93.45048125
_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 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PmTlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20355999
_cell_length_b 7.20355999
_cell_length_c 7.20355999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmTlAu2
_chemical_formula_sum 'Pm4 Tl4 Au8'
_cell_volume 373.80192396
_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
Pm Pm0 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl6 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.94084105254946,
2.079488650649507,
5.093686119999999
],
[
0,
0,
0
],
[
4.41126157882419,
3.1192329759742607,
7.64052918
],
[
1.47042052627473,
1.039744325324754,
2.54684306
]
] |
[
[
4.411261578824191,
0,
2.5468430599999996
],
[
1.4704205262747292,
4.158977301299014,
2.54684306
],
[
0,
0,
5.093686119999999
]
] |
[
61,
81,
79,
79
] |
[
1,
1,
1
] | -0.569331
| 0
| 0
| 225
| 225
|
[
"Au",
"Pm",
"Tl"
] |
mp-1008501
|
mp-1008501
|
Be
|
# generated using pymatgen
data_Be
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74681400
_cell_length_b 3.74681400
_cell_length_c 2.28128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be
_chemical_formula_sum Be4
_cell_volume 32.02601197
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.29740800 0.29740800 0.00000000 1
Be Be1 1 0.70259200 0.70259200 0.00000000 1
Be Be2 1 0.20259200 0.79740800 0.50000000 1
Be Be3 1 0.79740800 0.20259200 0.50000000 1
|
# generated using pymatgen
data_Be
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74681400
_cell_length_b 3.74681400
_cell_length_c 2.28128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be
_chemical_formula_sum Be4
_cell_volume 32.02601197
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.29740800 0.29740800 0.00000000 1.0
Be Be1 1 0.70259200 0.70259200 0.00000000 1.0
Be Be2 1 0.79740800 0.20259200 0.50000000 1.0
Be Be3 1 0.20259200 0.79740800 0.50000000 1.0
|
[
[
-6.823318390064315e-17,
1.114332458112,
1.1143324581120002
],
[
-1.611930047043814e-16,
2.632481541888,
2.632481541888
],
[
1.14064,
0.7590745418879999,
2.9877394581120007
],
[
1.1406399999999999,
2.9877394581120007,
0.7590745418880003
]
] |
[
[
2.28128,
0,
1.3968811249794371e-16
],
[
-2.294261886050246e-16,
3.746814,
2.294261886050246e-16
],
[
0,
0,
3.746814
]
] |
[
4,
4,
4,
4
] |
[
1,
1,
1
] | 0.050546
| 0
| 0.050546
| 136
| 136
|
[
"Be"
] |
mp-1002106
|
mp-1002106
|
HfPd
|
# generated using pymatgen
data_HfPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32776500
_cell_length_b 3.32776500
_cell_length_c 3.32776500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfPd
_chemical_formula_sum 'Hf1 Pd1'
_cell_volume 36.85173582
_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
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_HfPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32776500
_cell_length_b 3.32776500
_cell_length_c 3.32776500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfPd
_chemical_formula_sum 'Hf1 Pd1'
_cell_volume 36.85173582
_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
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.6638825,
1.6638825,
1.6638825000000002
]
] |
[
[
3.327765,
0,
2.0376683777822957e-16
],
[
-2.0376683777822957e-16,
3.327765,
2.0376683777822957e-16
],
[
0,
0,
3.327765
]
] |
[
72,
46
] |
[
1,
1,
1
] | -0.628392
| 0
| 0.060317
| 221
| 221
|
[
"Hf",
"Pd"
] |
mp-573697
|
mp-573697
|
CsCl
|
# generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99359799
_cell_length_b 4.99359799
_cell_length_c 4.99359799
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCl
_chemical_formula_sum 'Cs1 Cl1'
_cell_volume 88.04926424
_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 0.00000000 0.00000000 0.00000000 1
Cl Cl1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06201400
_cell_length_b 7.06201400
_cell_length_c 7.06201400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCl
_chemical_formula_sum 'Cs4 Cl4'
_cell_volume 352.19705732
_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 0.00000000 0.50000000 0.50000000 1.0
Cs Cs2 1 0.50000000 0.00000000 0.50000000 1.0
Cs Cs3 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl4 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl5 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl6 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.883055143751274,
2.038627842681283,
4.99359799
]
] |
[
[
4.324582715626911,
0,
2.4967989950000007
],
[
1.441527571875637,
4.077255685362565,
2.4967989950000002
],
[
0,
0,
4.99359799
]
] |
[
55,
17
] |
[
1,
1,
1
] | -2.25495
| 5.0172
| 0
| 225
| 225
|
[
"Cs",
"Cl"
] |
mp-1103414
|
mp-1103414
|
ZrSiPd
|
# generated using pymatgen
data_ZrSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90953000
_cell_length_b 6.67872300
_cell_length_c 7.67577000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiPd
_chemical_formula_sum 'Zr4 Si4 Pd4'
_cell_volume 200.41948158
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.02583200 0.32006300 1
Zr Zr1 1 0.25000000 0.52583200 0.17993700 1
Zr Zr2 1 0.75000000 0.97416800 0.67993700 1
Zr Zr3 1 0.75000000 0.47416800 0.82006300 1
Si Si4 1 0.25000000 0.26310200 0.62265900 1
Si Si5 1 0.25000000 0.76310200 0.87734100 1
Si Si6 1 0.75000000 0.73689800 0.37734100 1
Si Si7 1 0.75000000 0.23689800 0.12265900 1
Pd Pd8 1 0.25000000 0.14372800 0.93836000 1
Pd Pd9 1 0.25000000 0.64372800 0.56164000 1
Pd Pd10 1 0.75000000 0.85627200 0.06164000 1
Pd Pd11 1 0.75000000 0.35627200 0.43836000 1
|
# generated using pymatgen
data_ZrSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90953000
_cell_length_b 6.67872300
_cell_length_c 7.67577000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSiPd
_chemical_formula_sum 'Zr4 Si4 Pd4'
_cell_volume 200.41948158
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.02583200 0.67993700 1.0
Zr Zr1 1 0.25000000 0.52583200 0.82006300 1.0
Zr Zr2 1 0.75000000 0.97416800 0.32006300 1.0
Zr Zr3 1 0.75000000 0.47416800 0.17993700 1.0
Si Si4 1 0.25000000 0.26310200 0.37734100 1.0
Si Si5 1 0.25000000 0.76310200 0.12265900 1.0
Si Si6 1 0.75000000 0.73689800 0.62265900 1.0
Si Si7 1 0.75000000 0.23689800 0.87734100 1.0
Pd Pd8 1 0.25000000 0.14372800 0.06164000 1.0
Pd Pd9 1 0.25000000 0.64372800 0.43836000 1.0
Pd Pd10 1 0.75000000 0.85627200 0.93836000 1.0
Pd Pd11 1 0.75000000 0.35627200 0.56164000 1.0
|
[
[
0.9773825,
0.172524772536,
2.45672997351
],
[
0.9773824999999998,
3.5118862725359996,
1.3811550264900003
],
[
2.9321474999999997,
6.506198227464,
5.219040026490001
],
[
2.9321475,
3.1668367274639997,
6.29461497351
],
[
0.9773824999999999,
1.757185378746,
4.77938727243
],
[
0.9773824999999997,
5.0965468787459995,
6.734267727570001
],
[
2.9321474999999997,
4.921537621254,
2.8963827275700003
],
[
2.9321475,
1.582176121254,
0.9415022724300003
],
[
0.9773824999999999,
0.9599194993439999,
7.2026355372
],
[
0.9773824999999998,
4.299280999344,
4.311019462800001
],
[
2.9321474999999997,
5.718803500656,
0.47313446280000054
],
[
2.9321475,
2.3794420006559998,
3.3647505372000004
]
] |
[
[
3.90953,
0,
2.393896700335276e-16
],
[
-4.089538372170904e-16,
6.678723,
4.089538372170904e-16
],
[
0,
0,
7.67577
]
] |
[
40,
40,
40,
40,
14,
14,
14,
14,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.9829
| 0
| 0
| 62
| 62
|
[
"Pd",
"Si",
"Zr"
] |
mp-548691
|
mp-548691
|
Sr2ZnReO6
|
# generated using pymatgen
data_Sr2ZnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68403599
_cell_length_b 5.68403599
_cell_length_c 5.68403599
_cell_angle_alpha 120.45985810
_cell_angle_beta 120.45985810
_cell_angle_gamma 89.20533090
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnReO6
_chemical_formula_sum 'Sr2 Zn1 Re1 O6'
_cell_volume 128.93800907
_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 0.25000000 0.75000000 0.50000000 1
Sr Sr1 1 0.75000000 0.25000000 0.50000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Re Re3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.25980900 0.25980900 0.00000000 1
O O5 1 0.74019100 0.74019100 0.00000000 1
O O6 1 0.22284000 0.29773700 0.52057600 1
O O7 1 0.77716000 0.70226300 0.47942400 1
O O8 1 0.70226300 0.22284000 0.92510300 1
O O9 1 0.29773700 0.77716000 0.07489700 1
|
# generated using pymatgen
data_Sr2ZnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64448200
_cell_length_b 5.64448200
_cell_length_c 8.09399200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnReO6
_chemical_formula_sum 'Sr4 Zn2 Re2 O12'
_cell_volume 257.87601796
_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 0.00000000 0.50000000 0.25000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1.0
Re Re6 1 0.50000000 0.50000000 0.00000000 1.0
Re Re7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.00000000 0.00000000 0.25980900 1.0
O O9 1 0.50000000 0.50000000 0.24019100 1.0
O O10 1 0.22283950 0.70226350 0.00000000 1.0
O O11 1 0.27716050 0.79773650 0.50000000 1.0
O O12 1 0.70226350 0.77716050 0.00000000 1.0
O O13 1 0.29773650 0.22283950 0.00000000 1.0
O O14 1 0.50000000 0.50000000 0.75980900 1.0
O O15 1 0.00000000 0.00000000 0.74019100 1.0
O O16 1 0.72283950 0.20226350 0.50000000 1.0
O O17 1 0.77716050 0.29773650 0.00000000 1.0
O O18 1 0.20226350 0.27716050 0.50000000 1.0
O O19 1 0.79773650 0.72283950 0.50000000 1.0
|
[
[
0.02254663212474811,
3.47239491029294,
0.03941636728577125
],
[
3.273882955111389,
1.1574649700976465,
0.03941636677259477
],
[
0,
0,
0
],
[
1.6482147936180684,
2.3149299401952934,
-2.8026016279708172
],
[
0.8564420746302334,
1.202879265664398,
1.4972451603288803
],
[
2.4399875126059034,
3.426980614726189,
-1.4184124262705147
],
[
-0.03399856687629768,
3.251383919042615,
-2.592692292160297
],
[
3.3304281541124348,
1.378475961347971,
2.671525026218662
],
[
2.1948915380360927,
3.5981419046443484,
1.537802681780966
],
[
1.1015380492000435,
1.0317179757462385,
-1.4589699477225992
]
] |
[
[
4.899551116604709,
0,
-2.802601628483993
],
[
-1.603121529368572,
4.629859880390587,
-2.8026016274576415
],
[
0,
0,
5.684035990000001
]
] |
[
38,
38,
30,
75,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.557446
| 0
| 0.043367
| 87
| 87
|
[
"O",
"Re",
"Sr",
"Zn"
] |
mp-753928
|
mp-753928
|
LiV2O2F3
|
# generated using pymatgen
data_LiV2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93994877
_cell_length_b 5.93994877
_cell_length_c 7.13783750
_cell_angle_alpha 71.06512047
_cell_angle_beta 71.06512047
_cell_angle_gamma 51.31498180
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2O2F3
_chemical_formula_sum 'Li2 V4 O4 F6'
_cell_volume 183.40816199
_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 0.58934500 0.36199800 0.98120200 1
Li Li1 1 0.36199800 0.58934500 0.48120200 1
V V2 1 0.79284000 0.81624600 0.87761800 1
V V3 1 0.81624600 0.79284000 0.37761800 1
V V4 1 0.18892200 0.20316100 0.62758300 1
V V5 1 0.20316100 0.18892200 0.12758300 1
O O6 1 0.98123600 0.63109400 0.63674800 1
O O7 1 0.63109400 0.98123600 0.13674800 1
O O8 1 0.37401700 0.04836100 0.86190100 1
O O9 1 0.04836100 0.37401700 0.36190100 1
F F10 1 0.15540500 0.85344400 0.26005900 1
F F11 1 0.55569600 0.19761800 0.46445500 1
F F12 1 0.19761800 0.55569600 0.96445500 1
F F13 1 0.79319700 0.45592900 0.04607300 1
F F14 1 0.45592900 0.79319700 0.54607300 1
F F15 1 0.85344400 0.15540500 0.76005900 1
|
# generated using pymatgen
data_LiV2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70852200
_cell_length_b 5.14388200
_cell_length_c 7.13783750
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.09950341
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2O2F3
_chemical_formula_sum 'Li4 V8 O8 F12'
_cell_volume 366.81632411
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.02432850 0.38632650 0.98120200 1.0
Li Li1 1 0.02432850 0.61367350 0.48120200 1.0
Li Li2 1 0.52432850 0.88632650 0.98120200 1.0
Li Li3 1 0.52432850 0.11367350 0.48120200 1.0
V V4 1 0.19545700 0.01170300 0.87761800 1.0
V V5 1 0.19545700 0.98829700 0.37761800 1.0
V V6 1 0.30395850 0.50711950 0.62758300 1.0
V V7 1 0.30395850 0.49288050 0.12758300 1.0
V V8 1 0.69545700 0.51170300 0.87761800 1.0
V V9 1 0.69545700 0.48829700 0.37761800 1.0
V V10 1 0.80395850 0.00711950 0.62758300 1.0
V V11 1 0.80395850 0.99288050 0.12758300 1.0
O O12 1 0.19383500 0.82492900 0.63674800 1.0
O O13 1 0.19383500 0.17507100 0.13674800 1.0
O O14 1 0.28881100 0.33717200 0.86190100 1.0
O O15 1 0.28881100 0.66282800 0.36190100 1.0
O O16 1 0.69383500 0.32492900 0.63674800 1.0
O O17 1 0.69383500 0.67507100 0.13674800 1.0
O O18 1 0.78881100 0.83717200 0.86190100 1.0
O O19 1 0.78881100 0.16282800 0.36190100 1.0
F F20 1 0.49557550 0.34901950 0.26005900 1.0
F F21 1 0.12334300 0.32096100 0.46445500 1.0
F F22 1 0.12334300 0.67903900 0.96445500 1.0
F F23 1 0.37543700 0.83136600 0.04607300 1.0
F F24 1 0.37543700 0.16863400 0.54607300 1.0
F F25 1 0.49557550 0.65098050 0.76005900 1.0
F F26 1 0.99557550 0.84901950 0.26005900 1.0
F F27 1 0.62334300 0.82096100 0.46445500 1.0
F F28 1 0.62334300 0.17903900 0.96445500 1.0
F F29 1 0.87543700 0.33136600 0.04607300 1.0
F F30 1 0.87543700 0.66863400 0.54607300 1.0
F F31 1 0.99557550 0.15098050 0.76005900 1.0
|
[
[
1.9872179301561488,
0.2430559926266792,
6.9098753489065
],
[
3.156664071612171,
0.2430559926266792,
3.3409565989065
],
[
0.060198851066694446,
1.9527301375272932,
5.510818265738639
],
[
-0.06019885106669453,
1.9527301375272943,
1.941899515738638
],
[
2.608562868795749,
3.036723798623688,
3.307841518097845
],
[
2.53531913297257,
3.036723798623688,
-0.26107723190215504
],
[
-0.9005445659315824,
1.9365254056268286,
3.797780071392919
],
[
0.9005445659315812,
1.9365254056268286,
0.2288613213929205
],
[
1.734372982300227,
2.8853913840353402,
5.038758137395978
],
[
3.4095090194680915,
2.8853913840353402,
1.4698393873959767
],
[
1.7953151243161776,
4.951090082576514,
-0.054158479527825674
],
[
1.6509855111695624,
1.232268956103026,
2.839723569589348
],
[
3.492896490598757,
1.232268956103026,
6.408642319589348
],
[
-0.8674333974862005,
3.7508359620931193,
-1.1184282064757642
],
[
0.8674333974861979,
3.7508359620931193,
2.4504905435242375
],
[
-1.7953151243161787,
4.951090082576514,
3.514760270472175
]
] |
[
[
5.14388200176832,
0,
3.1497193143286266e-16
],
[
-2.571941000884161,
4.995293434175533,
-1.9274735756109065
],
[
0,
0,
7.1378375
]
] |
[
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.889184
| 1.5608
| 0.051787
| 9
| 9
|
[
"F",
"Li",
"O",
"V"
] |
mp-1208320
|
mp-1208320
|
TbNiP
|
# generated using pymatgen
data_TbNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91024208
_cell_length_b 3.91024208
_cell_length_c 15.54067600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000136
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNiP
_chemical_formula_sum 'Tb4 Ni4 P4'
_cell_volume 205.78220768
_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 0.25000000 1
Tb Tb1 1 0.00000000 0.00000000 0.75000000 1
Tb Tb2 1 0.00000000 0.00000000 0.00000000 1
Tb Tb3 1 0.00000000 0.00000000 0.50000000 1
Ni Ni4 1 0.33333300 0.66666700 0.12763500 1
Ni Ni5 1 0.66666700 0.33333300 0.87236500 1
Ni Ni6 1 0.66666700 0.33333300 0.62763500 1
Ni Ni7 1 0.33333300 0.66666700 0.37236500 1
P P8 1 0.33333300 0.66666700 0.62251800 1
P P9 1 0.66666700 0.33333300 0.37748200 1
P P10 1 0.66666700 0.33333300 0.12251800 1
P P11 1 0.33333300 0.66666700 0.87748200 1
|
# generated using pymatgen
data_TbNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91024208
_cell_length_b 3.91024208
_cell_length_c 15.54067600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNiP
_chemical_formula_sum 'Tb4 Ni4 P4'
_cell_volume 205.78221044
_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 0.25000000 1.0
Tb Tb1 1 0.00000000 0.00000000 0.75000000 1.0
Tb Tb2 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb3 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni4 1 0.33333333 0.66666667 0.12763500 1.0
Ni Ni5 1 0.66666667 0.33333333 0.87236500 1.0
Ni Ni6 1 0.66666667 0.33333333 0.62763500 1.0
Ni Ni7 1 0.33333333 0.66666667 0.37236500 1.0
P P8 1 0.33333333 0.66666667 0.62251800 1.0
P P9 1 0.66666667 0.33333333 0.37748200 1.0
P P10 1 0.66666667 0.33333333 0.12251800 1.0
P P11 1 0.33333333 0.66666667 0.87748200 1.0
|
[
[
0,
0,
11.655507
],
[
0,
0,
3.885169
],
[
0,
0,
0
],
[
0,
0,
7.770338
],
[
1.955120999809764,
1.1287896664769155,
13.557141818740002
],
[
2.2536631821392176e-16,
2.257579332953832,
1.9835341812600014
],
[
2.2536631821392176e-16,
2.257579332953832,
5.786803818739999
],
[
1.955120999809764,
1.1287896664769155,
9.75387218126
],
[
1.955120999809764,
1.1287896664769155,
5.8663254578320005
],
[
2.2536631821392176e-16,
2.257579332953832,
9.674350542168
],
[
2.2536631821392176e-16,
2.257579332953832,
13.636663457832
],
[
1.955120999809764,
1.1287896664769155,
1.904012542168001
]
] |
[
[
3.9102419996195272,
0,
1.1076814074030624e-15
],
[
-1.955120999809764,
3.386368999430747,
2.3943327235816447e-16
],
[
0,
0,
15.540676
]
] |
[
65,
65,
65,
65,
28,
28,
28,
28,
15,
15,
15,
15
] |
[
1,
1,
1
] | -1.215018
| 0
| 0
| 194
| 194
|
[
"Ni",
"P",
"Tb"
] |
mp-1221741
|
mp-1221741
|
Mn3CoP4
|
# generated using pymatgen
data_Mn3CoP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11820100
_cell_length_b 5.15599362
_cell_length_c 5.83878426
_cell_angle_alpha 90.24887386
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3CoP4
_chemical_formula_sum 'Mn3 Co1 P4'
_cell_volume 93.87172731
_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 0.75000000 0.99644400 0.80575200 1
Mn Mn1 1 0.25000000 0.50186800 0.29277400 1
Mn Mn2 1 0.25000000 0.00074400 0.20300800 1
Co Co3 1 0.75000000 0.49756100 0.69812400 1
P P4 1 0.75000000 0.31158200 0.06592800 1
P P5 1 0.75000000 0.81490700 0.43744800 1
P P6 1 0.25000000 0.68636300 0.92593300 1
P P7 1 0.25000000 0.19053000 0.57103300 1
|
# generated using pymatgen
data_Mn3CoP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15599362
_cell_length_b 3.11820100
_cell_length_c 5.83878426
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.24887386
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3CoP4
_chemical_formula_sum 'Mn3 Co1 P4'
_cell_volume 93.87172732
_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 0.00355600 0.00000000 0.19424800 1.0
Mn Mn1 1 0.49813200 0.50000000 0.70722600 1.0
Mn Mn2 1 0.99925600 0.50000000 0.79699200 1.0
Co Co3 1 0.50243900 0.00000000 0.30187600 1.0
P P4 1 0.68841800 0.00000000 0.93407200 1.0
P P5 1 0.18509300 0.00000000 0.56255200 1.0
P P6 1 0.31363700 0.50000000 0.07406700 1.0
P P7 1 0.80947000 0.50000000 0.42896700 1.0
|
[
[
2.33865075,
5.137610439491635,
4.682295879216647
],
[
0.7795502499999999,
2.587603795142314,
1.6982044597246173
],
[
0.77955025,
0.0038360230650009196,
1.1853032525375813
],
[
2.3386507500000002,
2.5653971401141433,
4.065052118465295
],
[
2.3386507500000002,
1.6064996487084902,
0.3779612232420552
],
[
2.33865075,
4.201615655686431,
2.5359139575431557
],
[
0.7795502499999998,
3.5388498641978847,
5.3909513396398125
],
[
0.7795502499999999,
0.9823621970089049,
3.3298714099904383
]
] |
[
[
3.118201,
0,
1.909347436874038e-16
],
[
-3.157105758070427e-16,
5.155944979839946,
-0.02239585550906316
],
[
0,
0,
5.83878426
]
] |
[
25,
25,
25,
27,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.60761
| 0
| 0.007449
| 6
| 6
|
[
"Co",
"Mn",
"P"
] |
mp-27629
|
mp-27629
|
Cs3Sb2Cl9
|
# generated using pymatgen
data_Cs3Sb2Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79652860
_cell_length_b 7.79652860
_cell_length_c 9.53674800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000508
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3Sb2Cl9
_chemical_formula_sum 'Cs3 Sb2 Cl9'
_cell_volume 502.03439119
_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 0.66666700 0.33333300 0.66553200 1
Cs Cs1 1 0.33333300 0.66666700 0.33446800 1
Cs Cs2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.66666700 0.33333300 0.18070000 1
Sb Sb4 1 0.33333300 0.66666700 0.81930000 1
Cl Cl5 1 0.82225800 0.17774200 0.32846500 1
Cl Cl6 1 0.82225800 0.64451600 0.32846500 1
Cl Cl7 1 0.35548400 0.17774200 0.32846500 1
Cl Cl8 1 0.64451600 0.82225800 0.67153500 1
Cl Cl9 1 0.17774200 0.35548400 0.67153500 1
Cl Cl10 1 0.50000000 0.00000000 0.00000000 1
Cl Cl11 1 0.00000000 0.50000000 0.00000000 1
Cl Cl12 1 0.50000000 0.50000000 0.00000000 1
Cl Cl13 1 0.17774200 0.82225800 0.67153500 1
|
# generated using pymatgen
data_Cs3Sb2Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79652860
_cell_length_b 7.79652860
_cell_length_c 9.53674800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3Sb2Cl9
_chemical_formula_sum 'Cs3 Sb2 Cl9'
_cell_volume 502.03441711
_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 0.66666667 0.33333333 0.66553200 1.0
Cs Cs1 1 0.33333333 0.66666667 0.33446800 1.0
Cs Cs2 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb3 1 0.66666667 0.33333333 0.18070000 1.0
Sb Sb4 1 0.33333333 0.66666667 0.81930000 1.0
Cl Cl5 1 0.82225800 0.17774200 0.32846500 1.0
Cl Cl6 1 0.82225800 0.64451600 0.32846500 1.0
Cl Cl7 1 0.35548400 0.17774200 0.32846500 1.0
Cl Cl8 1 0.64451600 0.82225800 0.67153500 1.0
Cl Cl9 1 0.17774200 0.35548400 0.67153500 1.0
Cl Cl10 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl11 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl13 1 0.17774200 0.82225800 0.67153500 1.0
|
[
[
-1.3247376529579301e-15,
4.501328001164858,
3.1897370300640007
],
[
3.898264000674996,
2.2506640005824283,
6.347010969936001
],
[
0,
0,
0
],
[
-1.3247376529579301e-15,
4.501328001164858,
7.813457636400001
],
[
3.898264000674996,
2.2506640005824283,
1.7232903636000012
],
[
-1.0970710809069432e-15,
2.4002251247491326,
6.40426006818
],
[
-1.819608280651072,
5.55187943937272,
6.40426006818
],
[
1.8196082806510687,
5.55187943937272,
6.404260068180001
],
[
2.078655720023925,
1.2001125623745665,
3.1324879318200005
],
[
5.717872281326065,
1.2001125623745663,
3.132487931820002
],
[
1.949132000337497,
3.375996000873643,
1.3429881613175209e-15
],
[
5.847396001012493,
3.375996000873643,
9.536748000000001
],
[
3.898264000674996,
3.6162294089973485e-17,
9.536748000000001
],
[
3.8982640006749945,
4.351766876998154,
3.132487931820002
]
] |
[
[
7.796528001349992,
0,
2.208576632912502e-15
],
[
-3.8982640006749976,
6.751992001747286,
4.773996897225398e-16
],
[
0,
0,
9.536748
]
] |
[
55,
55,
55,
51,
51,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.816963
| 2.3747
| 0
| 164
| 164
|
[
"Cl",
"Cs",
"Sb"
] |
mp-10924
|
mp-10924
|
Mg(Co3P2)2
|
# generated using pymatgen
data_Mg(Co3P2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57130692
_cell_length_b 6.57130692
_cell_length_c 3.35878200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000931
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(Co3P2)2
_chemical_formula_sum 'Mg1 Co6 P4'
_cell_volume 125.60759851
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.19872500 0.80127500 0.50000000 1
Co Co2 1 0.19872500 0.39745000 0.50000000 1
Co Co3 1 0.53494200 0.06988500 0.00000000 1
Co Co4 1 0.93011500 0.46505800 0.00000000 1
Co Co5 1 0.53494200 0.46505800 0.00000000 1
Co Co6 1 0.60255000 0.80127500 0.50000000 1
P P7 1 0.81277400 0.18722600 0.50000000 1
P P8 1 0.37445100 0.18722600 0.50000000 1
P P9 1 0.33333300 0.66666700 0.00000000 1
P P10 1 0.81277400 0.62554900 0.50000000 1
|
# generated using pymatgen
data_Mg(Co3P2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57130692
_cell_length_b 6.57130692
_cell_length_c 3.35878200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(Co3P2)2
_chemical_formula_sum 'Mg1 Co6 P4'
_cell_volume 125.60761011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.19872500 0.80127500 0.50000000 1.0
Co Co2 1 0.19872500 0.39745000 0.50000000 1.0
Co Co3 1 0.53494250 0.06988500 0.00000000 1.0
Co Co4 1 0.93011500 0.46505750 0.00000000 1.0
Co Co5 1 0.53494250 0.46505750 0.00000000 1.0
Co Co6 1 0.60255000 0.80127500 0.50000000 1.0
P P7 1 0.81277400 0.18722600 0.50000000 1.0
P P8 1 0.37445200 0.18722600 0.50000000 1.0
P P9 1 0.33333333 0.66666667 0.00000000 1.0
P P10 1 0.81277400 0.62554800 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.6793910000000019,
4.5599904766169495,
1.3268297494380858
],
[
1.6793910000000019,
4.5599904766169495,
-1.3268282675309138
],
[
3.358782000000001,
2.6466070338829057,
1.9872556409524822
],
[
1.5226593606438884e-16,
0.39770981805045075,
3.285656810277392
],
[
3.358782000000001,
2.6466070338829057,
4.584058710449643
],
[
1.679391000000001,
2.261855436562237,
3.675292534481355e-7
],
[
1.6793910000000005,
1.0654878499579858,
1.8454794372371721
],
[
1.6793910000000014,
3.559948185900291,
3.2856573241100135
],
[
3.3587820000000015,
3.7939454632653793,
6.164788085413322e-7
],
[
1.6793910000000005,
1.0654878499579852,
4.7258344003323325
]
] |
[
[
3.358782,
0,
2.0566608126668728e-16
],
[
2.1788071269140603e-15,
5.690918194898068,
-3.2856525352817876
],
[
0,
0,
6.57130692
]
] |
[
12,
27,
27,
27,
27,
27,
27,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.634981
| 0
| 0
| 187
| 187
|
[
"Mg",
"Co",
"P"
] |
mp-865930
|
mp-865930
|
TiZnCu2
|
# generated using pymatgen
data_TiZnCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23812369
_cell_length_b 4.23812369
_cell_length_c 4.23812369
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZnCu2
_chemical_formula_sum 'Ti1 Zn1 Cu2'
_cell_volume 53.82770756
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 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_TiZnCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99361200
_cell_length_b 5.99361200
_cell_length_c 5.99361200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZnCu2
_chemical_formula_sum 'Ti4 Zn4 Cu8'
_cell_volume 215.31083041
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
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
|
[
[
2.4468818532804293,
1.7302067512169,
4.23812369
],
[
0,
0,
0
],
[
1.2234409266402149,
0.8651033756084496,
2.119061845
],
[
3.6703227799206446,
2.5953101268253493,
6.357185534999999
]
] |
[
[
3.6703227799206455,
0,
2.1190618449999996
],
[
1.2234409266402144,
3.4604135024337985,
2.1190618449999996
],
[
0,
0,
4.23812369
]
] |
[
22,
30,
29,
29
] |
[
1,
1,
1
] | -0.166647
| 0
| 0
| 225
| 225
|
[
"Ti",
"Zn",
"Cu"
] |
mp-862917
|
mp-862917
|
PmInAu2
|
# generated using pymatgen
data_PmInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04078322
_cell_length_b 5.04078322
_cell_length_c 5.04078322
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmInAu2
_chemical_formula_sum 'Pm1 In1 Au2'
_cell_volume 90.56889433
_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 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PmInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12874399
_cell_length_b 7.12874399
_cell_length_c 7.12874399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmInAu2
_chemical_formula_sum 'Pm4 In4 Au8'
_cell_volume 362.27557650
_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
Pm Pm0 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.9102975489935483,
2.0578911321639266,
5.040783219999998
],
[
0,
0,
0
],
[
4.365446323490322,
3.08683669824589,
7.561174829999998
],
[
1.4551487744967737,
1.0289455660819624,
2.520391609999999
]
] |
[
[
4.365446323490323,
0,
2.5203916099999994
],
[
1.4551487744967733,
4.115782264327853,
2.520391609999999
],
[
0,
0,
5.040783219999999
]
] |
[
61,
49,
79,
79
] |
[
1,
1,
1
] | -0.694135
| 0
| 0
| 225
| 225
|
[
"Au",
"In",
"Pm"
] |
mp-5109
|
mp-5109
|
Y(NiGe)2
|
# generated using pymatgen
data_Y(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69245732
_cell_length_b 5.69245732
_cell_length_c 5.69245732
_cell_angle_alpha 138.14213399
_cell_angle_beta 138.14213399
_cell_angle_gamma 60.68538343
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(NiGe)2
_chemical_formula_sum 'Y1 Ni2 Ge2'
_cell_volume 81.25056498
_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
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.62860600 0.62860600 0.00000000 1
Ge Ge4 1 0.37139400 0.37139400 0.00000000 1
|
# generated using pymatgen
data_Y(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06680200
_cell_length_b 4.06680200
_cell_length_c 9.82540200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(NiGe)2
_chemical_formula_sum 'Y2 Ni4 Ge4'
_cell_volume 162.50112974
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.87139400 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62860600 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37139400 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12860600 1.0
|
[
[
0,
0,
0
],
[
0.5329428807752009,
2.8182317750034644,
1.393527518530729
],
[
2.7099753120227548,
0.9394105916678215,
1.3935275184282865
],
[
2.038517833501951,
2.36207653754377,
-0.3621849753414206
],
[
1.204400359296004,
1.3955658291275155,
3.149240012300437
]
] |
[
[
3.798491527646532,
0,
-1.4527011416229343
],
[
-0.5555733348485763,
3.7576423666712864,
-1.4527011414180497
],
[
0,
0,
5.69245732
]
] |
[
39,
28,
28,
32,
32
] |
[
1,
1,
1
] | -0.695114
| 0
| 0
| 139
| 139
|
[
"Y",
"Ni",
"Ge"
] |
mp-865222
|
mp-865222
|
Dy2RuRh
|
# generated using pymatgen
data_Dy2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81696413
_cell_length_b 4.81696413
_cell_length_c 4.81696413
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2RuRh
_chemical_formula_sum 'Dy2 Ru1 Rh1'
_cell_volume 79.03241241
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Dy2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81221600
_cell_length_b 6.81221600
_cell_length_c 6.81221600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2RuRh
_chemical_formula_sum 'Dy8 Ru4 Rh4'
_cell_volume 316.12964994
_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 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru10 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.3905377685661358,
0.9832586856491246,
2.4084820650000003
],
[
4.171613305698408,
2.949776056947374,
7.225446195000001
],
[
0,
0,
0
],
[
2.781075537132272,
1.9665173712982487,
4.81696413
]
] |
[
[
4.171613305698407,
0,
2.4084820650000003
],
[
1.3905377685661358,
3.933034742596498,
2.4084820650000003
],
[
0,
0,
4.81696413
]
] |
[
66,
66,
44,
45
] |
[
1,
1,
1
] | -0.623265
| 0
| 0
| 225
| 225
|
[
"Dy",
"Rh",
"Ru"
] |
mp-4262
|
mp-4262
|
BeAlB
|
# generated using pymatgen
data_BeAlB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50918145
_cell_length_b 3.50918145
_cell_length_c 3.50918145
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAlB
_chemical_formula_sum 'Be1 Al1 B1'
_cell_volume 30.55642045
_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 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_BeAlB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96273200
_cell_length_b 4.96273200
_cell_length_c 4.96273200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAlB
_chemical_formula_sum 'Be4 Al4 B4'
_cell_volume 122.22568175
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.50000000 1.0
Be Be1 1 0.00000000 0.50000000 0.00000000 1.0
Be Be2 1 0.50000000 0.00000000 0.00000000 1.0
Be Be3 1 0.50000000 0.50000000 0.50000000 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.50000000 0.50000000 1.0
Al Al6 1 0.50000000 0.00000000 0.50000000 1.0
Al Al7 1 0.50000000 0.50000000 0.00000000 1.0
B B8 1 0.75000000 0.25000000 0.25000000 1.0
B B9 1 0.75000000 0.75000000 0.75000000 1.0
B B10 1 0.25000000 0.25000000 0.75000000 1.0
B B11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.026026854792741,
1.4326173278899996,
3.5091814499999994
],
[
0,
0,
0
],
[
3.0390402821891116,
2.148925991834999,
5.263772175
]
] |
[
[
3.0390402821891116,
0,
1.7545907250000004
],
[
1.0130134273963705,
2.8652346557799993,
1.7545907250000001
],
[
0,
0,
3.5091814499999994
]
] |
[
4,
13,
5
] |
[
1,
1,
1
] | -0.052391
| 0
| 0
| 216
| 216
|
[
"Be",
"Al",
"B"
] |
mp-546936
|
mp-546936
|
Co(RhO2)2
|
# generated using pymatgen
data_Co(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10231900
_cell_length_b 6.10229549
_cell_length_c 6.10230532
_cell_angle_alpha 89.99999443
_cell_angle_beta 59.99996216
_cell_angle_gamma 120.00002666
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(RhO2)2
_chemical_formula_sum 'Co2 Rh4 O8'
_cell_volume 160.68177895
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.74999900 0.87499900 0.87500000 1
Co Co1 1 0.25000000 0.12500200 0.12499900 1
Rh Rh2 1 0.49998700 0.50000700 0.50000700 1
Rh Rh3 1 0.00001400 0.50000700 0.99997800 1
Rh Rh4 1 0.00001500 0.50000700 0.50000900 1
Rh Rh5 1 0.49998400 0.99997800 0.50000800 1
O O6 1 0.48030400 0.74015300 0.74015100 1
O O7 1 0.48030400 0.74015300 0.27954400 1
O O8 1 0.01969500 0.74015100 0.74015300 1
O O9 1 0.98025100 0.25987400 0.25987400 1
O O10 1 0.51975100 0.25987700 0.25987500 1
O O11 1 0.01969800 0.27954400 0.74015100 1
O O12 1 0.51975000 0.25987500 0.72037500 1
O O13 1 0.98025000 0.72037500 0.25987600 1
|
# generated using pymatgen
data_Co(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62996182
_cell_length_b 8.62996182
_cell_length_c 8.62996182
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(RhO2)2
_chemical_formula_sum 'Co8 Rh16 O32'
_cell_volume 642.72711553
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.00000000 0.50000000 1.0
Co Co1 1 0.75000000 0.25000000 0.75000000 1.0
Co Co2 1 0.50000000 0.50000000 0.00000000 1.0
Co Co3 1 0.75000000 0.75000000 0.25000000 1.0
Co Co4 1 0.00000000 0.00000000 0.00000000 1.0
Co Co5 1 0.25000000 0.25000000 0.25000000 1.0
Co Co6 1 0.00000000 0.50000000 0.50000000 1.0
Co Co7 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh8 1 0.87500000 0.12500000 0.37500000 1.0
Rh Rh9 1 0.62500000 0.37500000 0.37500000 1.0
Rh Rh10 1 0.62500000 0.12500000 0.12500000 1.0
Rh Rh11 1 0.87500000 0.37500000 0.12500000 1.0
Rh Rh12 1 0.87500000 0.62500000 0.87500000 1.0
Rh Rh13 1 0.62500000 0.87500000 0.87500000 1.0
Rh Rh14 1 0.62500000 0.62500000 0.62500000 1.0
Rh Rh15 1 0.87500000 0.87500000 0.62500000 1.0
Rh Rh16 1 0.37500000 0.12500000 0.87500000 1.0
Rh Rh17 1 0.12500000 0.37500000 0.87500000 1.0
Rh Rh18 1 0.12500000 0.12500000 0.62500000 1.0
Rh Rh19 1 0.37500000 0.37500000 0.62500000 1.0
Rh Rh20 1 0.37500000 0.62500000 0.37500000 1.0
Rh Rh21 1 0.12500000 0.87500000 0.37500000 1.0
Rh Rh22 1 0.12500000 0.62500000 0.12500000 1.0
Rh Rh23 1 0.37500000 0.87500000 0.12500000 1.0
O O24 1 0.36515217 0.86515217 0.36515217 1.0
O O25 1 0.86515217 0.13484783 0.13484783 1.0
O O26 1 0.63484783 0.36515217 0.13484783 1.0
O O27 1 0.61515217 0.88484783 0.11515217 1.0
O O28 1 0.88484783 0.38484783 0.88484783 1.0
O O29 1 0.63484783 0.13484783 0.36515217 1.0
O O30 1 0.38484783 0.11515217 0.11515217 1.0
O O31 1 0.61515217 0.11515217 0.88484783 1.0
O O32 1 0.36515217 0.36515217 0.86515217 1.0
O O33 1 0.86515217 0.63484783 0.63484783 1.0
O O34 1 0.63484783 0.86515217 0.63484783 1.0
O O35 1 0.61515217 0.38484783 0.61515217 1.0
O O36 1 0.88484783 0.88484783 0.38484783 1.0
O O37 1 0.63484783 0.63484783 0.86515217 1.0
O O38 1 0.38484783 0.61515217 0.61515217 1.0
O O39 1 0.61515217 0.61515217 0.38484783 1.0
O O40 1 0.86515217 0.86515217 0.86515217 1.0
O O41 1 0.36515217 0.13484783 0.63484783 1.0
O O42 1 0.13484783 0.36515217 0.63484783 1.0
O O43 1 0.11515217 0.88484783 0.61515217 1.0
O O44 1 0.38484783 0.38484783 0.38484783 1.0
O O45 1 0.13484783 0.13484783 0.86515217 1.0
O O46 1 0.88484783 0.11515217 0.61515217 1.0
O O47 1 0.11515217 0.11515217 0.38484783 1.0
O O48 1 0.86515217 0.36515217 0.36515217 1.0
O O49 1 0.36515217 0.63484783 0.13484783 1.0
O O50 1 0.13484783 0.86515217 0.13484783 1.0
O O51 1 0.11515217 0.38484783 0.11515217 1.0
O O52 1 0.38484783 0.88484783 0.88484783 1.0
O O53 1 0.13484783 0.63484783 0.36515217 1.0
O O54 1 0.88484783 0.61515217 0.11515217 1.0
O O55 1 0.11515217 0.61515217 0.88484783 1.0
|
[
[
3.523169490155312,
0.6228134585437435,
3.051133959193184
],
[
3.523172476140107,
4.359699192313865,
9.153437152978489
],
[
6.165512275559936,
2.491218956621292,
4.576782381022821
],
[
5.284758333138129,
0.00010961516870408487,
6.102281275762677
],
[
3.523286367099396,
2.491208991605954,
6.102277928001793
],
[
6.165499944447306,
2.491213974113623,
7.6277623129400824
],
[
1.6227992937667797,
1.2946996351130633,
3.0511468660908685
],
[
5.2847630324412584,
3.5896775447087235,
6.102280123817569
],
[
4.473359322531647,
1.2946896700977268,
7.507660851260472
],
[
2.5728012002276635,
3.6876834705451684,
4.6972184276034
],
[
5.423933744861926,
3.6876784880374993,
9.153430347596327
],
[
4.473368130471338,
1.2946996351130637,
4.696891679010979
],
[
1.7615877419211905,
1.3932337067623524,
6.102287936377128
],
[
2.572802961811683,
3.6876735055298315,
7.507334654207035
]
] |
[
[
5.284761856276784,
0,
3.0511335309747247
],
[
1.76158891795343,
4.982507668349939,
3.051132937740093
],
[
0,
0,
6.1022954899999995
]
] |
[
27,
27,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.167946
| 0.8142
| 0
| 227
| 227
|
[
"Co",
"O",
"Rh"
] |
mp-1229084
|
mp-1229084
|
AgW2(Br3O)2
|
# generated using pymatgen
data_AgW2(Br3O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50077918
_cell_length_b 7.50077918
_cell_length_c 11.53532194
_cell_angle_alpha 69.65990543
_cell_angle_beta 69.65990543
_cell_angle_gamma 29.89417882
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgW2(Br3O)2
_chemical_formula_sum 'Ag1 W2 Br6 O2'
_cell_volume 301.80185345
_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 0.25737100 0.25737100 0.47256100 1
W W1 1 0.08797300 0.08797300 0.82343100 1
W W2 1 0.91580900 0.91580900 0.17307000 1
Br Br3 1 0.27559800 0.27559800 0.71076300 1
Br Br4 1 0.72642700 0.72642700 0.29651600 1
Br Br5 1 0.11073200 0.11073200 0.04306500 1
Br Br6 1 0.89196500 0.89196500 0.95453100 1
Br Br7 1 0.05292900 0.05292900 0.62214700 1
Br Br8 1 0.94495500 0.94495500 0.37697000 1
O O9 1 0.58553400 0.58553400 0.82764800 1
O O10 1 0.41610900 0.41610900 0.16699900 1
|
# generated using pymatgen
data_AgW2(Br3O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.49397200
_cell_length_b 3.86930600
_cell_length_c 11.53532194
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.08574808
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgW2(Br3O)2
_chemical_formula_sum 'Ag2 W4 Br12 O4'
_cell_volume 603.60370665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.25737100 0.00000000 0.52743900 1.0
Ag Ag1 1 0.75737100 0.50000000 0.52743900 1.0
W W2 1 0.08797300 0.00000000 0.17656900 1.0
W W3 1 0.91580900 0.00000000 0.82693000 1.0
W W4 1 0.58797300 0.50000000 0.17656900 1.0
W W5 1 0.41580900 0.50000000 0.82693000 1.0
Br Br6 1 0.77559800 0.50000000 0.28923700 1.0
Br Br7 1 0.22642700 0.50000000 0.70348400 1.0
Br Br8 1 0.11073200 0.00000000 0.95693500 1.0
Br Br9 1 0.89196500 0.00000000 0.04546900 1.0
Br Br10 1 0.05292900 0.00000000 0.37785300 1.0
Br Br11 1 0.94495500 0.00000000 0.62303000 1.0
Br Br12 1 0.27559800 0.00000000 0.28923700 1.0
Br Br13 1 0.72642700 0.00000000 0.70348400 1.0
Br Br14 1 0.61073200 0.50000000 0.95693500 1.0
Br Br15 1 0.39196500 0.50000000 0.04546900 1.0
Br Br16 1 0.55292900 0.50000000 0.37785300 1.0
Br Br17 1 0.44495500 0.50000000 0.62303000 1.0
O O18 1 0.08553400 0.50000000 0.17235200 1.0
O O19 1 0.41610900 0.00000000 0.83300100 1.0
O O20 1 0.58553400 0.00000000 0.17235200 1.0
O O21 1 0.91610900 0.50000000 0.83300100 1.0
|
[
[
1.0011882820664937,
0.08842702219062826,
5.569675979738313
],
[
0.33640188857285586,
0.004338822936501941,
9.418109473203351
],
[
5.049792687330078,
6.93175366705512,
4.863460947863721
],
[
2.206066119529015,
5.1400147975579795,
9.960197700413735
],
[
3.162058959671359,
1.7454882705865342,
4.425976631023317
],
[
1.5734361182295422,
5.122116282394564,
2.2569461152185286
],
[
3.8103042275021934,
1.8214629405934313,
12.038831789160405
],
[
0.6275635318560333,
1.8942827361376713,
7.732581262954227
],
[
4.750512389352821,
5.105742971441569,
6.595987867701918
],
[
2.2345555258361594,
0.008942293178920452,
9.795273167489471
],
[
1.5877814073493222,
0.0054531273824722695,
2.173901558858296
]
] |
[
[
3.8128369661098453,
0,
0.6586373754369296
],
[
1.5653004065398457,
6.964402787322088,
2.3040435673719353
],
[
0,
0,
11.365532446837156
]
] |
[
47,
74,
74,
35,
35,
35,
35,
35,
35,
8,
8
] |
[
1,
1,
1
] | -1.096919
| 0
| 0.078444
| 8
| 8
|
[
"Ag",
"Br",
"O",
"W"
] |
mp-980199
|
mp-980199
|
YbDyHg2
|
# generated using pymatgen
data_YbDyHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26875021
_cell_length_b 5.26875021
_cell_length_c 5.26875021
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbDyHg2
_chemical_formula_sum 'Yb1 Dy1 Hg2'
_cell_volume 103.42078487
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YbDyHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45113800
_cell_length_b 7.45113800
_cell_length_c 7.45113800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbDyHg2
_chemical_formula_sum 'Yb4 Dy4 Hg8'
_cell_volume 413.68314010
_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 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.041914352036399,
2.15095826611362,
5.268750209999999
],
[
4.562871528054598,
3.2264373991704294,
7.9031253150000005
],
[
1.5209571760181997,
1.0754791330568105,
2.634375105
]
] |
[
[
4.562871528054597,
0,
2.6343751049999997
],
[
1.5209571760182001,
4.301916532227239,
2.6343751049999997
],
[
0,
0,
5.26875021
]
] |
[
70,
66,
80,
80
] |
[
1,
1,
1
] | -0.568955
| 0
| 0
| 225
| 225
|
[
"Yb",
"Dy",
"Hg"
] |
mp-1002570
|
mp-1002570
|
KMnO2
|
# generated using pymatgen
data_KMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89257763
_cell_length_b 6.37202194
_cell_length_c 6.57670811
_cell_angle_alpha 113.84826739
_cell_angle_beta 90.00501450
_cell_angle_gamma 89.99487677
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnO2
_chemical_formula_sum 'K4 Mn4 O8'
_cell_volume 225.85595341
_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 0.00007000 0.49995300 0.49989000 1
K K1 1 0.74990100 0.00006500 0.49996500 1
K K2 1 0.50006200 0.49996800 0.49988800 1
K K3 1 0.24990100 0.00005900 0.49997300 1
Mn Mn4 1 0.00111300 0.99998900 0.00005100 1
Mn Mn5 1 0.74892000 0.50004800 0.00014100 1
Mn Mn6 1 0.24893400 0.50008500 0.00011100 1
Mn Mn7 1 0.50108300 0.99989100 0.00010900 1
O O8 1 0.25062200 0.18015200 0.18454300 1
O O9 1 0.99937300 0.68027400 0.18462100 1
O O10 1 0.75062300 0.18016700 0.18454800 1
O O11 1 0.49942900 0.68035200 0.18463200 1
O O12 1 0.25059700 0.81970200 0.81534000 1
O O13 1 0.99936200 0.31979400 0.81549000 1
O O14 1 0.75062400 0.81967100 0.81525900 1
O O15 1 0.49940000 0.31980000 0.81543400 1
|
# generated using pymatgen
data_KMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37202194
_cell_length_b 2.94628881
_cell_length_c 6.57670811
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.84826739
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnO2
_chemical_formula_sum 'K2 Mn2 O4'
_cell_volume 112.92797731
_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 0.50000000 0.00000000 0.50000000 1.0
K K1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.18022500 0.50000000 0.18465700 1.0
O O5 1 0.81977500 0.50000000 0.81534300 1.0
O O6 1 0.68022500 0.00000000 0.18465700 1.0
O O7 1 0.31977500 0.00000000 0.81534300 1.0
|
[
[
5.892337288735312,
2.9142613089059735,
4.576422396579364
],
[
1.4740720357698085,
5.827595969820627,
5.864395416723784
],
[
2.946095620475603,
2.9141738892841516,
4.576112744810729
],
[
4.420360841551757,
5.827630937669356,
5.864721346076565
],
[
5.886019172342532,
0.0000641077226699028,
0.0008788931878604386
],
[
1.4796805147019014,
2.913707651301096,
1.2890881521938313
],
[
4.4258868095928285,
2.913492016233934,
1.2890533780872653
],
[
2.939907179695083,
0.0006352492519119727,
0.0012549782845853428
],
[
4.416050288678375,
4.77805347414132,
3.326254533471658
],
[
0.003804724978493844,
1.8633550671262327,
2.0379120509234006
],
[
1.4697555872202004,
4.7779660545194975,
3.3259909140183517
],
[
2.949763517493973,
1.862900485092755,
2.038041271478193
],
[
4.415977411740764,
1.0507721983596126,
5.827143214458855
],
[
0.003993653390606416,
3.9642234187700285,
7.115661563664947
],
[
1.4695295191021864,
1.0509528655780462,
5.8264324949607085
],
[
2.950058537091978,
3.9641884509213,
7.115535648381173
]
] |
[
[
5.892577607432402,
0,
0.0005157156554811921
],
[
0.00034429110749446693,
5.827974788181859,
2.5763100266896486
],
[
0,
0,
6.57670811
]
] |
[
19,
19,
19,
19,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.923247
| 2.0755
| 0.028029
| 12
| 12
|
[
"K",
"Mn",
"O"
] |
mp-1186711
|
mp-1186711
|
Pr3Er
|
# generated using pymatgen
data_Pr3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38072919
_cell_length_b 6.38072919
_cell_length_c 6.38072919
_cell_angle_alpha 132.07579963
_cell_angle_beta 132.07579963
_cell_angle_gamma 70.10933594
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Er
_chemical_formula_sum 'Pr3 Er1'
_cell_volume 140.30721104
_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 0.75000000 0.25000000 0.50000000 1
Pr Pr1 1 0.25000000 0.75000000 0.50000000 1
Pr Pr2 1 0.50000000 0.50000000 0.00000000 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pr3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18284000
_cell_length_b 5.18284000
_cell_length_c 10.44658600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Er
_chemical_formula_sum 'Pr6 Er2'
_cell_volume 280.61442202
_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 0.75000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.75000000 1.0
Pr Pr2 1 0.50000000 0.50000000 0.00000000 1.0
Pr Pr3 1 0.00000000 0.50000000 0.25000000 1.0
Pr Pr4 1 0.50000000 0.00000000 0.25000000 1.0
Pr Pr5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.00000000 0.00000000 0.00000000 1.0
Er Er7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.318239434416777,
1.160710555584174,
1.0854460450691956
],
[
0.482411644788346,
3.4821316667525224,
1.085446045464698
],
[
1.9003255396025616,
2.3214211111683483,
-2.104918549733053
],
[
0,
0,
0
]
] |
[
[
4.7361533292309925,
0,
-2.104918550128555
],
[
-0.9355022500258695,
4.6428422223366965,
-2.1049185493375506
],
[
0,
0,
6.380729189999999
]
] |
[
59,
59,
59,
68
] |
[
1,
1,
1
] | 0.020013
| 0
| 0.020013
| 139
| 139
|
[
"Er",
"Pr"
] |
mp-13334
|
mp-13334
|
ZnSnO3
|
# generated using pymatgen
data_ZnSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65912198
_cell_length_b 5.65912198
_cell_length_c 5.65912176
_cell_angle_alpha 56.42809504
_cell_angle_beta 56.42809504
_cell_angle_gamma 56.42809210
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnO3
_chemical_formula_sum 'Zn2 Sn2 O6'
_cell_volume 117.57007878
_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 0.71592800 0.71592800 0.71592800 1
Zn Zn1 1 0.21592800 0.21592800 0.21592800 1
Sn Sn2 1 0.99815600 0.99815600 0.99815600 1
Sn Sn3 1 0.49815600 0.49815600 0.49815600 1
O O4 1 0.78719200 0.10723100 0.39289400 1
O O5 1 0.10723100 0.39289400 0.78719200 1
O O6 1 0.39289400 0.78719200 0.10723100 1
O O7 1 0.28719200 0.89289400 0.60723100 1
O O8 1 0.60723100 0.28719200 0.89289400 1
O O9 1 0.89289400 0.60723100 0.28719200 1
|
# generated using pymatgen
data_ZnSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35089008
_cell_length_b 5.35089008
_cell_length_c 14.22444628
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnO3
_chemical_formula_sum 'Zn6 Sn6 O18'
_cell_volume 352.71023330
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.28407200 1.0
Zn Zn1 1 0.66666667 0.33333333 0.11740533 1.0
Zn Zn2 1 0.66666667 0.33333333 0.61740533 1.0
Zn Zn3 1 0.33333333 0.66666667 0.45073867 1.0
Zn Zn4 1 0.33333333 0.66666667 0.95073867 1.0
Zn Zn5 1 0.00000000 0.00000000 0.78407200 1.0
Sn Sn6 1 0.00000000 0.00000000 0.00184400 1.0
Sn Sn7 1 0.33333333 0.66666667 0.16851067 1.0
Sn Sn8 1 0.66666667 0.33333333 0.33517733 1.0
Sn Sn9 1 0.00000000 0.00000000 0.50184400 1.0
Sn Sn10 1 0.33333333 0.66666667 0.66851067 1.0
Sn Sn11 1 0.66666667 0.33333333 0.83517733 1.0
O O12 1 0.65520800 0.63045500 0.23756100 1.0
O O13 1 0.36954500 0.02475300 0.23756100 1.0
O O14 1 0.97524700 0.34479200 0.23756100 1.0
O O15 1 0.03621167 0.67812533 0.07089433 1.0
O O16 1 0.64191367 0.96378833 0.07089433 1.0
O O17 1 0.32187467 0.35808633 0.07089433 1.0
O O18 1 0.32187467 0.96378833 0.57089433 1.0
O O19 1 0.03621167 0.35808633 0.57089433 1.0
O O20 1 0.64191367 0.67812533 0.57089433 1.0
O O21 1 0.70287833 0.01145867 0.40422767 1.0
O O22 1 0.30858033 0.29712167 0.40422767 1.0
O O23 1 0.98854133 0.69141967 0.40422767 1.0
O O24 1 0.98854133 0.29712167 0.90422767 1.0
O O25 1 0.70287833 0.69141967 0.90422767 1.0
O O26 1 0.30858033 0.01145867 0.90422767 1.0
O O27 1 0.36954500 0.34479200 0.73756100 1.0
O O28 1 0.97524700 0.63045500 0.73756100 1.0
O O29 1 0.65520800 0.02475300 0.73756100 1.0
|
[
[
4.577711667090608,
3.154443217203131,
8.444993418009815
],
[
1.3806641517743974,
0.9513982062501221,
3.085709361803789
],
[
6.382304319395935,
4.397965191905622,
5.081422994914522
],
[
3.1852568040797244,
2.1949201809526135,
5.381260698708497
],
[
1.8272705252596844,
3.4684388165242406,
6.295802465713801
],
[
2.0325856625213494,
0.4724694391390042,
5.2983376767821175
],
[
4.371371044767603,
1.7311263330667426,
7.018450777398344
],
[
4.692301439521538,
1.2653938055712326,
4.188889897398345
],
[
2.3736646783534083,
2.6755144500920114,
3.466241585713802
],
[
4.362308629989901,
3.9341713440197505,
4.998499972988145
]
] |
[
[
4.71513797128646,
0,
2.529723176206026
],
[
1.6789570593459615,
4.406090021906016,
2.5297231762060264
],
[
0,
0,
5.65912176
]
] |
[
30,
30,
50,
50,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.939425
| 1.081
| 0.041422
| 161
| 161
|
[
"Zn",
"Sn",
"O"
] |
mp-25390
|
mp-25390
|
Li2CoPO4F
|
# generated using pymatgen
data_Li2CoPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33833200
_cell_length_b 5.35760081
_cell_length_c 7.48787322
_cell_angle_alpha 108.51583673
_cell_angle_beta 108.32746298
_cell_angle_gamma 94.10606032
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoPO4F
_chemical_formula_sum 'Li4 Co2 P2 O8 F2'
_cell_volume 189.24192302
_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 0.16491100 0.54661800 0.12107600 1
Li Li1 1 0.52251300 0.15075400 0.86081100 1
Li Li2 1 0.48472200 0.95810200 0.47805500 1
Li Li3 1 0.77294800 0.45417100 0.70865800 1
Co Co4 1 0.00974100 0.00078900 0.01992400 1
Co Co5 1 0.98890100 0.99661000 0.50461800 1
P P6 1 0.66357600 0.37436300 0.26049700 1
P P7 1 0.33982400 0.62929100 0.76695000 1
O O8 1 0.27275000 0.79175600 0.62445900 1
O O9 1 0.72237200 0.24123700 0.42254600 1
O O10 1 0.32265900 0.32383900 0.65758000 1
O O11 1 0.14026000 0.65908400 0.88275300 1
O O12 1 0.86518700 0.32980000 0.14709500 1
O O13 1 0.37732900 0.25311500 0.09456200 1
O O14 1 0.67224100 0.67718900 0.36380900 1
O O15 1 0.63767800 0.73805200 0.90651500 1
F F16 1 0.82544000 0.10919400 0.74830200 1
F F17 1 0.14483000 0.89766900 0.27319900 1
|
# generated using pymatgen
data_Li2CoPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33833200
_cell_length_b 5.35760081
_cell_length_c 7.48787322
_cell_angle_alpha 108.51583673
_cell_angle_beta 108.32746298
_cell_angle_gamma 94.10606032
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoPO4F
_chemical_formula_sum 'Li4 Co2 P2 O8 F2'
_cell_volume 189.24192290
_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 0.16491100 0.54661800 0.12107600 1.0
Li Li1 1 0.52251300 0.15075400 0.86081100 1.0
Li Li2 1 0.48472200 0.95810200 0.47805500 1.0
Li Li3 1 0.77294800 0.45417100 0.70865800 1.0
Co Co4 1 0.00974100 0.00078900 0.01992400 1.0
Co Co5 1 0.98890100 0.99661000 0.50461800 1.0
P P6 1 0.66357600 0.37436300 0.26049700 1.0
P P7 1 0.33982400 0.62929100 0.76695000 1.0
O O8 1 0.27275000 0.79175600 0.62445900 1.0
O O9 1 0.72237200 0.24123700 0.42254600 1.0
O O10 1 0.32265900 0.32383900 0.65758000 1.0
O O11 1 0.14026000 0.65908400 0.88275300 1.0
O O12 1 0.86518700 0.32980000 0.14709500 1.0
O O13 1 0.37732900 0.25311500 0.09456200 1.0
O O14 1 0.67224100 0.67718900 0.36380900 1.0
O O15 1 0.63767800 0.73805200 0.90651500 1.0
F F16 1 0.82544000 0.10919400 0.74830200 1.0
F F17 1 0.14483000 0.89766900 0.27319900 1.0
|
[
[
0.30672788239661264,
2.726121679804803,
-0.30023566468721014
],
[
2.5019721594854287,
0.7518481786499772,
5.31204793102765
],
[
1.5291884759822727,
4.778296056230021,
1.135837833039581
],
[
3.477443959137521,
2.265065199899431,
3.2361266145349195
],
[
0.0485994293066542,
0.003934941779022991,
0.13149449713470926
],
[
4.046873488993438,
4.970345153855645,
0.4228933093059502
],
[
3.0004272344512852,
1.8670425972374958,
0.19973346134960135
],
[
1.1131040543195045,
3.1384327592688943,
4.101714096700648
],
[
0.61598510370408,
3.9486866453639133,
2.8709343631664286
],
[
3.427205504089459,
1.2031096957492642,
1.540939422419862
],
[
1.3217076185704644,
1.6150666803257623,
3.831273799282458
],
[
0.07297373763298305,
3.2870179562554998,
5.253135737186697
],
[
4.065223843284256,
1.6447956891277344,
-0.9120163229975391
],
[
1.667190363108465,
1.2623482742679397,
-0.35597451447526013
],
[
2.7512907407950737,
3.377312152591636,
0.4435484022645882
],
[
2.517243667688071,
3.680851267289578,
4.461728384950453
],
[
4.077286072697957,
0.5445779881098055,
4.031803940674877
],
[
-0.134747900658815,
4.4769014598653865,
0.275273794511052
]
] |
[
[
5.067544393434163,
0,
-1.6786251406427766
],
[
-0.9677067551178494,
4.987251937925211,
-1.7013959512921075
],
[
0,
0,
7.48787322
]
] |
[
3,
3,
3,
3,
27,
27,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.523212
| 2.8292
| 0.053965
| 1
| 1
|
[
"Co",
"F",
"Li",
"O",
"P"
] |
mp-1222925
|
mp-1222925
|
LaPr3(CoP)8
|
# generated using pymatgen
data_LaPr3(CoP)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90927300
_cell_length_b 3.90927300
_cell_length_c 19.95788600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPr3(CoP)8
_chemical_formula_sum 'La1 Pr3 Co8 P8'
_cell_volume 305.00470413
_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
Pr Pr1 1 0.50000000 0.50000000 0.25035000 1
Pr Pr2 1 0.00000000 0.00000000 0.50000000 1
Pr Pr3 1 0.50000000 0.50000000 0.74965000 1
Co Co4 1 0.00000000 0.50000000 0.12625700 1
Co Co5 1 0.50000000 0.00000000 0.37503400 1
Co Co6 1 0.00000000 0.50000000 0.62496600 1
Co Co7 1 0.50000000 0.00000000 0.87374300 1
Co Co8 1 0.50000000 0.00000000 0.12625700 1
Co Co9 1 0.00000000 0.50000000 0.37503400 1
Co Co10 1 0.50000000 0.00000000 0.62496600 1
Co Co11 1 0.00000000 0.50000000 0.87374300 1
P P12 1 0.50000000 0.50000000 0.07068900 1
P P13 1 0.00000000 0.00000000 0.31860100 1
P P14 1 0.50000000 0.50000000 0.56868300 1
P P15 1 0.00000000 0.00000000 0.81761600 1
P P16 1 0.00000000 0.00000000 0.18238400 1
P P17 1 0.50000000 0.50000000 0.43131700 1
P P18 1 0.00000000 0.00000000 0.68139900 1
P P19 1 0.50000000 0.50000000 0.92931100 1
|
# generated using pymatgen
data_LaPr3(CoP)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90927300
_cell_length_b 3.90927300
_cell_length_c 19.95788600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPr3(CoP)8
_chemical_formula_sum 'La1 Pr3 Co8 P8'
_cell_volume 305.00470413
_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 1.0
Pr Pr1 1 0.50000000 0.50000000 0.25035000 1.0
Pr Pr2 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.74965000 1.0
Co Co4 1 0.00000000 0.50000000 0.12625700 1.0
Co Co5 1 0.50000000 0.00000000 0.37503400 1.0
Co Co6 1 0.00000000 0.50000000 0.62496600 1.0
Co Co7 1 0.50000000 0.00000000 0.87374300 1.0
Co Co8 1 0.50000000 0.00000000 0.12625700 1.0
Co Co9 1 0.00000000 0.50000000 0.37503400 1.0
Co Co10 1 0.50000000 0.00000000 0.62496600 1.0
Co Co11 1 0.00000000 0.50000000 0.87374300 1.0
P P12 1 0.50000000 0.50000000 0.07068900 1.0
P P13 1 0.00000000 0.00000000 0.31860100 1.0
P P14 1 0.50000000 0.50000000 0.56868300 1.0
P P15 1 0.00000000 0.00000000 0.81761600 1.0
P P16 1 0.00000000 0.00000000 0.18238400 1.0
P P17 1 0.50000000 0.50000000 0.43131700 1.0
P P18 1 0.00000000 0.00000000 0.68139900 1.0
P P19 1 0.50000000 0.50000000 0.92931100 1.0
|
[
[
0,
0,
0
],
[
1.9546364999999999,
1.9546365,
4.9964567601
],
[
0,
0,
9.978943
],
[
1.9546364999999999,
1.9546365,
14.9614292399
],
[
-1.1968696666107927e-16,
1.9546365,
2.519822812702
],
[
1.9546365,
0,
7.484885818123999
],
[
-1.1968696666107927e-16,
1.9546365,
12.473000181876
],
[
1.9546365,
0,
17.438063187298
],
[
1.9546365,
0,
2.519822812702
],
[
-1.1968696666107927e-16,
1.9546365,
7.484885818123999
],
[
1.9546365,
0,
12.473000181876
],
[
-1.1968696666107927e-16,
1.9546365,
17.438063187298
],
[
1.9546364999999999,
1.9546365,
1.4108030034540002
],
[
0,
0,
6.358602437486
],
[
1.9546364999999999,
1.9546365,
11.349710484138
],
[
0,
0,
16.317886919775997
],
[
0,
0,
3.6399990802239994
],
[
1.9546364999999999,
1.9546365,
8.608175515862
],
[
0,
0,
13.599283562513998
],
[
1.9546364999999999,
1.9546365,
18.547082996546
]
] |
[
[
3.909273,
0,
2.3937393332215854e-16
],
[
-2.3937393332215854e-16,
3.909273,
2.3937393332215854e-16
],
[
0,
0,
19.957886
]
] |
[
57,
59,
59,
59,
27,
27,
27,
27,
27,
27,
27,
27,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.965434
| 0
| 0.00854
| 123
| 123
|
[
"Co",
"La",
"P",
"Pr"
] |
mp-1225356
|
mp-1225356
|
Dy(VFe5)2
|
# generated using pymatgen
data_Dy(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68213400
_cell_length_b 6.42235692
_cell_length_c 6.42235692
_cell_angle_alpha 97.18244037
_cell_angle_beta 111.37793507
_cell_angle_gamma 68.62206493
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(VFe5)2
_chemical_formula_sum 'Dy1 V2 Fe10'
_cell_volume 167.45471934
_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
V V1 1 0.00000000 0.35851000 0.35851000 1
V V2 1 0.00000000 0.64149000 0.64149000 1
Fe Fe3 1 0.50000000 0.00000000 0.50000000 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.72497300 0.77502700 0.22497300 1
Fe Fe8 1 0.27502700 0.22497300 0.77502700 1
Fe Fe9 1 0.50000000 0.77255600 0.77255600 1
Fe Fe10 1 0.50000000 0.22744400 0.22744400 1
Fe Fe11 1 0.64081200 0.35918800 0.64081200 1
Fe Fe12 1 0.35918800 0.64081200 0.35918800 1
|
# generated using pymatgen
data_Dy(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68213400
_cell_length_b 8.41932600
_cell_length_c 8.49583800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(VFe5)2
_chemical_formula_sum 'Dy2 V4 Fe20'
_cell_volume 334.90943857
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
V V2 1 0.00000000 0.00000000 0.35851000 1.0
V V3 1 0.00000000 0.00000000 0.64149000 1.0
V V4 1 0.50000000 0.50000000 0.85851000 1.0
V V5 1 0.50000000 0.50000000 0.14149000 1.0
Fe Fe6 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe9 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe10 1 0.00000000 0.27502700 0.50000000 1.0
Fe Fe11 1 0.00000000 0.72497300 0.50000000 1.0
Fe Fe12 1 0.50000000 0.00000000 0.77255600 1.0
Fe Fe13 1 0.50000000 0.00000000 0.22744400 1.0
Fe Fe14 1 0.50000000 0.85918800 0.50000000 1.0
Fe Fe15 1 0.50000000 0.14081200 0.50000000 1.0
Fe Fe16 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe17 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe18 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe19 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe20 1 0.50000000 0.77502700 0.00000000 1.0
Fe Fe21 1 0.50000000 0.22497300 0.00000000 1.0
Fe Fe22 1 0.00000000 0.50000000 0.27255600 1.0
Fe Fe23 1 0.00000000 0.50000000 0.72744400 1.0
Fe Fe24 1 0.00000000 0.35918800 0.00000000 1.0
Fe Fe25 1 0.00000000 0.64081200 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.571365521919393,
2.1439722739888922,
3.7213262215089604
],
[
2.948890296136125,
3.836257772561809,
5.3114967667585775
],
[
4.359985188311221,
0,
4.917903158448368
],
[
2.179992594155611,
0,
4.064540991536986
],
[
3.260127909027759,
2.9901150232753504,
7.727590318759373
],
[
5.440120503183371,
2.9901150232753504,
8.580952485670755
],
[
3.854260659514444,
4.63483975228805,
2.998642914368528
],
[
2.665995158541074,
1.3453902942626508,
6.034180073899011
],
[
4.840575101958604,
4.620062603843024,
6.901367848376603
],
[
1.6796807160969152,
1.3601674427076775,
2.1314551398909347
],
[
5.135928475267816,
2.1480268699604537,
6.1468611079281965
],
[
5.744312531098924,
3.832203176590248,
4.592686214162106
]
] |
[
[
4.359985188311222,
0,
1.7067243338227638
],
[
2.1602706297442973,
5.980230046550701,
0.9037410051935658
],
[
0,
0,
6.422357649251208
]
] |
[
66,
23,
23,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.071213
| 0
| 0.029083
| 71
| 71
|
[
"Dy",
"Fe",
"V"
] |
mp-863682
|
mp-863682
|
PmGa3
|
# generated using pymatgen
data_PmGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43342793
_cell_length_b 6.43342793
_cell_length_c 4.61360300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999927
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmGa3
_chemical_formula_sum 'Pm2 Ga6'
_cell_volume 165.36962286
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.33333300 0.66666700 0.75000000 1
Pm Pm1 1 0.66666700 0.33333300 0.25000000 1
Ga Ga2 1 0.14439900 0.28879800 0.25000000 1
Ga Ga3 1 0.71120200 0.85560100 0.25000000 1
Ga Ga4 1 0.14439900 0.85560100 0.25000000 1
Ga Ga5 1 0.85560100 0.71120200 0.75000000 1
Ga Ga6 1 0.28879800 0.14439900 0.75000000 1
Ga Ga7 1 0.85560100 0.14439900 0.75000000 1
|
# generated using pymatgen
data_PmGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43342793
_cell_length_b 6.43342793
_cell_length_c 4.61360300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmGa3
_chemical_formula_sum 'Pm2 Ga6'
_cell_volume 165.36962167
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.33333333 0.66666667 0.75000000 1.0
Pm Pm1 1 0.66666667 0.33333333 0.25000000 1.0
Ga Ga2 1 0.14439900 0.28879800 0.25000000 1.0
Ga Ga3 1 0.71120200 0.85560100 0.25000000 1.0
Ga Ga4 1 0.14439900 0.85560100 0.25000000 1.0
Ga Ga5 1 0.85560100 0.71120200 0.75000000 1.0
Ga Ga6 1 0.28879800 0.14439900 0.75000000 1.0
Ga Ga7 1 0.85560100 0.14439900 0.75000000 1.0
|
[
[
1.1534007500000019,
3.714341374520118,
-4.732406389787313e-8
],
[
3.460202250000001,
1.8571706872600589,
3.216713941337968
],
[
3.460202250000002,
4.766991291571181,
-1.8232431862396692
],
[
3.4602022500000005,
1.6090415404179912,
-2.0500642796701764e-8
],
[
3.460202250000002,
4.766991291571181,
1.8232430647681206
],
[
1.1534007500000003,
0.8045207702089956,
5.039957080253573
],
[
1.1534007500000016,
3.962470521362186,
3.2167139145145462
],
[
1.1534007500000008,
0.8045207702089949,
1.393470829245783
]
] |
[
[
4.613603,
0,
2.825017073243313e-16
],
[
2.133091668542554e-15,
5.571512061780178,
-3.2167140359860955
],
[
0,
0,
6.43342793
]
] |
[
61,
61,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.571509
| 0
| 0
| 194
| 194
|
[
"Ga",
"Pm"
] |
mp-867297
|
mp-867297
|
AcIn3
|
# generated using pymatgen
data_AcIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21638858
_cell_length_b 7.21638858
_cell_length_c 5.25191800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000531
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcIn3
_chemical_formula_sum 'Ac2 In6'
_cell_volume 236.85816815
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.33333300 0.66666700 0.75000000 1
Ac Ac1 1 0.66666700 0.33333300 0.25000000 1
In In2 1 0.14932200 0.29864400 0.25000000 1
In In3 1 0.70135600 0.85067800 0.25000000 1
In In4 1 0.14932200 0.85067800 0.25000000 1
In In5 1 0.85067800 0.70135600 0.75000000 1
In In6 1 0.29864400 0.14932200 0.75000000 1
In In7 1 0.85067800 0.14932200 0.75000000 1
|
# generated using pymatgen
data_AcIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21638858
_cell_length_b 7.21638858
_cell_length_c 5.25191800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcIn3
_chemical_formula_sum 'Ac2 In6'
_cell_volume 236.85818089
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.33333333 0.66666667 0.75000000 1.0
Ac Ac1 1 0.66666667 0.33333333 0.25000000 1.0
In In2 1 0.14932200 0.29864400 0.25000000 1.0
In In3 1 0.70135600 0.85067800 0.25000000 1.0
In In4 1 0.14932200 0.85067800 0.25000000 1.0
In In5 1 0.85067800 0.70135600 0.75000000 1.0
In In6 1 0.29864400 0.14932200 0.75000000 1.0
In In7 1 0.85067800 0.14932200 0.75000000 1.0
|
[
[
1.3129795000000015,
4.166383666308884,
3.861278806468769e-7
],
[
3.938938500000001,
2.083191833154442,
3.60819448306394
],
[
3.938938500000002,
5.316376386732463,
-1.9918454339801197
],
[
3.938938500000001,
1.8663982254617253,
1.729721626852518e-7
],
[
3.938938500000002,
5.316376386732463,
1.991846419391601
],
[
1.3129795000000004,
0.9331991127308623,
5.600040303171941
],
[
1.3129795000000017,
4.383177274001599,
3.6081946962196594
],
[
1.3129795000000004,
0.9331991127308623,
1.6163484498002207
]
] |
[
[
5.251918,
0,
3.215872284042184e-16
],
[
2.3926929138826043e-15,
6.249575499463325,
-3.608193710808179
],
[
0,
0,
7.21638858
]
] |
[
89,
89,
49,
49,
49,
49,
49,
49
] |
[
1,
1,
1
] | -0.407486
| 0
| 0
| 194
| 194
|
[
"Ac",
"In"
] |
mp-2152
|
mp-2152
|
YNi5
|
# generated using pymatgen
data_YNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88228316
_cell_length_b 4.88228316
_cell_length_c 3.94235000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998859
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNi5
_chemical_formula_sum 'Y1 Ni5'
_cell_volume 81.38264243
_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
Ni Ni1 1 0.66666700 0.33333300 0.00000000 1
Ni Ni2 1 0.33333300 0.66666700 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_YNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88228316
_cell_length_b 4.88228316
_cell_length_c 3.94235000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YNi5
_chemical_formula_sum 'Y1 Ni5'
_cell_volume 81.38263314
_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
Ni Ni1 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni2 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
5.395961409768296e-16,
1.40939391038762,
2.441141299330399
],
[
1.0791922819536595e-15,
2.8187878207752406,
-5.613392021001877e-7
],
[
1.9711750000000008,
2.1140908655814306,
-1.2205712110044014
],
[
1.9711750000000008,
2.1140908655814306,
1.2205703689955987
],
[
1.9711750000000015,
4.228181731162861,
-8.42008802583751e-7
]
] |
[
[
3.94235,
0,
2.413993154309284e-16
],
[
1.6187884229304892e-15,
4.228181731162861,
-2.441142422008803
],
[
0,
0,
4.88228316
]
] |
[
39,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.318709
| 0
| 0
| 191
| 191
|
[
"Y",
"Ni"
] |
mp-1224950
|
mp-1224950
|
FeCoSb4
|
# generated using pymatgen
data_FeCoSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27083900
_cell_length_b 5.74183700
_cell_length_c 6.47423013
_cell_angle_alpha 89.86441176
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoSb4
_chemical_formula_sum 'Fe1 Co1 Sb4'
_cell_volume 121.58974380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
Sb Sb2 1 0.50000000 0.30450600 0.14381200 1
Sb Sb3 1 0.50000000 0.69549400 0.85618800 1
Sb Sb4 1 0.00000000 0.80492500 0.35446100 1
Sb Sb5 1 0.00000000 0.19507500 0.64553900 1
|
# generated using pymatgen
data_FeCoSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74183700
_cell_length_b 3.27083900
_cell_length_c 6.47423013
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13558824
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoSb4
_chemical_formula_sum 'Fe1 Co1 Sb4'
_cell_volume 121.58974383
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb2 1 0.69549400 0.50000000 0.14381200 1.0
Sb Sb3 1 0.30450600 0.50000000 0.85618800 1.0
Sb Sb4 1 0.19507500 0.00000000 0.35446100 1.0
Sb Sb5 1 0.80492500 0.00000000 0.64553900 1.0
|
[
[
0,
0,
0
],
[
1.6354194999999998,
2.8709104612328793,
3.2439089759404864
],
[
1.6354195,
1.7484189218163584,
0.9352095567452475
],
[
1.6354194999999998,
3.9934020006494,
5.552608395135724
],
[
-2.8299966132769114e-16,
4.62173520601575,
2.305799263637472
],
[
-6.85854693710586e-17,
1.1200857164500078,
4.182018688243501
]
] |
[
[
3.270839,
0,
2.002811255938165e-16
],
[
-3.515851306987497e-16,
5.741820922465759,
0.013587821880972689
],
[
0,
0,
6.47423013
]
] |
[
26,
27,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.229693
| 0
| 0.030465
| 10
| 10
|
[
"Co",
"Fe",
"Sb"
] |
mp-30354
|
mp-30354
|
ScAg4
|
# generated using pymatgen
data_ScAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15791181
_cell_length_b 5.15791181
_cell_length_c 5.15791181
_cell_angle_alpha 99.17275776
_cell_angle_beta 99.17275776
_cell_angle_gamma 132.93563663
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAg4
_chemical_formula_sum 'Sc1 Ag4'
_cell_volume 92.10755838
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.79988200 0.59958200 0.39946400 1
Ag Ag2 1 0.40041800 0.79988200 0.20030000 1
Ag Ag3 1 0.59958200 0.20011800 0.79970000 1
Ag Ag4 1 0.20011800 0.40041800 0.60053600 1
|
# generated using pymatgen
data_ScAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68775800
_cell_length_b 6.68775800
_cell_length_c 4.11873800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAg4
_chemical_formula_sum 'Sc2 Ag8'
_cell_volume 184.21511706
_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 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.59958200 0.79988200 0.00000000 1.0
Ag Ag3 1 0.29988200 0.90041800 0.50000000 1.0
Ag Ag4 1 0.70011800 0.09958200 0.50000000 1.0
Ag Ag5 1 0.40041800 0.20011800 0.00000000 1.0
Ag Ag6 1 0.09958200 0.29988200 0.50000000 1.0
Ag Ag7 1 0.79988200 0.40041800 0.00000000 1.0
Ag Ag8 1 0.20011800 0.59958200 0.00000000 1.0
Ag Ag9 1 0.90041800 0.70011800 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.5099164159453733,
1.8890488920500672,
1.6906687495166617
],
[
2.6423329588041224,
0.9472104947570458,
4.248195956647843
],
[
3.02197771753349,
3.7817485404753333,
3.3764121668878753
],
[
4.154394260392238,
2.839910143182312,
5.933939374019057
]
] |
[
[
3.776207117610357,
0,
1.6444642090464343
],
[
1.888103558727255,
4.728959035232379,
0.8222321044892833
],
[
0,
0,
5.157911810000001
]
] |
[
21,
47,
47,
47,
47
] |
[
1,
1,
1
] | -0.198988
| 0
| 0
| 87
| 87
|
[
"Sc",
"Ag"
] |
mp-1103213
|
mp-1103213
|
SbTeOs
|
# generated using pymatgen
data_SbTeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59652800
_cell_length_b 6.69547500
_cell_length_c 6.77512454
_cell_angle_alpha 66.17392935
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTeOs
_chemical_formula_sum 'Sb4 Te4 Os4'
_cell_volume 273.73405119
_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
Sb Sb0 1 0.13957300 0.86003400 0.88605000 1
Sb Sb1 1 0.63957300 0.13996600 0.61395000 1
Sb Sb2 1 0.86042700 0.13996600 0.11395000 1
Sb Sb3 1 0.36042700 0.86003400 0.38605000 1
Te Te4 1 0.86479500 0.65323400 0.68303300 1
Te Te5 1 0.36479500 0.34676600 0.81696700 1
Te Te6 1 0.13520500 0.34676600 0.31696700 1
Te Te7 1 0.63520500 0.65323400 0.18303300 1
Os Os8 1 0.49848300 0.72388200 0.79586100 1
Os Os9 1 0.99848300 0.27611800 0.70413900 1
Os Os10 1 0.50151700 0.27611800 0.20413900 1
Os Os11 1 0.00151700 0.72388200 0.29586100 1
|
# generated using pymatgen
data_SbTeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69547500
_cell_length_b 6.59652800
_cell_length_c 6.77512454
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.82607065
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTeOs
_chemical_formula_sum 'Sb4 Te4 Os4'
_cell_volume 273.73405138
_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
Sb Sb0 1 0.13996600 0.86042700 0.88605000 1.0
Sb Sb1 1 0.86003400 0.36042700 0.61395000 1.0
Sb Sb2 1 0.86003400 0.13957300 0.11395000 1.0
Sb Sb3 1 0.13996600 0.63957300 0.38605000 1.0
Te Te4 1 0.34676600 0.13520500 0.68303300 1.0
Te Te5 1 0.65323400 0.63520500 0.81696700 1.0
Te Te6 1 0.65323400 0.86479500 0.31696700 1.0
Te Te7 1 0.34676600 0.36479500 0.18303300 1.0
Os Os8 1 0.27611800 0.50151700 0.79586100 1.0
Os Os9 1 0.72388200 0.00151700 0.70413900 1.0
Os Os10 1 0.72388200 0.49848300 0.20413900 1.0
Os Os11 1 0.27611800 0.99848300 0.29586100 1.0
|
[
[
5.675830797456,
0.8572720876463029,
5.624531008176209
],
[
2.3775667974560006,
5.2675874328536905,
1.833441153332086
],
[
0.9206972025440001,
5.2675874328536905,
-1.554121116667914
],
[
4.2189612025439995,
0.8572720876463029,
2.23696873817621
],
[
0.89188356824,
2.123893036485701,
3.689730560130946
],
[
4.1901475682400005,
4.000966484014293,
3.76824160137735
],
[
5.70464443176,
4.000966484014293,
0.38067933137735027
],
[
2.4063804317599997,
2.123893036485701,
0.30216829013094576
],
[
3.308270932976,
1.691183961081417,
4.645236992216708
],
[
0.010006932976000398,
4.433675559418576,
2.8127351692915883
],
[
3.288257067024,
4.433675559418576,
-0.5748271007084119
],
[
6.586521067024,
1.691183961081417,
1.2576747222167077
]
] |
[
[
6.596528,
0,
4.039208450342946e-16
],
[
-3.7503948035037545e-16,
6.124859520499993,
-2.704714648491704
],
[
0,
0,
6.77512454
]
] |
[
51,
51,
51,
51,
52,
52,
52,
52,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.226178
| 0.9809
| 0
| 14
| 14
|
[
"Os",
"Sb",
"Te"
] |
mp-776655
|
mp-776655
|
Ti2O3
|
# generated using pymatgen
data_Ti2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16780216
_cell_length_b 5.16780216
_cell_length_c 9.60760300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000207
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O3
_chemical_formula_sum 'Ti8 O12'
_cell_volume 222.20684353
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333300 0.66666700 0.97654800 1
Ti Ti1 1 0.33333300 0.66666700 0.25000000 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1
Ti Ti4 1 0.33333300 0.66666700 0.52345200 1
Ti Ti5 1 0.66666700 0.33333300 0.75000000 1
Ti Ti6 1 0.66666700 0.33333300 0.02345200 1
Ti Ti7 1 0.66666700 0.33333300 0.47654800 1
O O8 1 0.02585700 0.67555500 0.11641700 1
O O9 1 0.97414300 0.64969900 0.61641700 1
O O10 1 0.02585700 0.35030100 0.38358300 1
O O11 1 0.97414300 0.32444500 0.88358300 1
O O12 1 0.32444500 0.35030100 0.11641700 1
O O13 1 0.35030100 0.32444500 0.61641700 1
O O14 1 0.32444500 0.97414300 0.38358300 1
O O15 1 0.35030100 0.02585700 0.88358300 1
O O16 1 0.64969900 0.67555500 0.38358300 1
O O17 1 0.67555500 0.64969900 0.88358300 1
O O18 1 0.64969900 0.97414300 0.11641700 1
O O19 1 0.67555500 0.02585700 0.61641700 1
|
# generated using pymatgen
data_Ti2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16780216
_cell_length_b 5.16780216
_cell_length_c 9.60760300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O3
_chemical_formula_sum 'Ti8 O12'
_cell_volume 222.20684804
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333333 0.66666667 0.97654800 1.0
Ti Ti1 1 0.33333333 0.66666667 0.25000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti4 1 0.33333333 0.66666667 0.52345200 1.0
Ti Ti5 1 0.66666667 0.33333333 0.75000000 1.0
Ti Ti6 1 0.66666667 0.33333333 0.02345200 1.0
Ti Ti7 1 0.66666667 0.33333333 0.47654800 1.0
O O8 1 0.02585700 0.67555500 0.11641700 1.0
O O9 1 0.97414300 0.64969800 0.61641700 1.0
O O10 1 0.02585700 0.35030200 0.38358300 1.0
O O11 1 0.97414300 0.32444500 0.88358300 1.0
O O12 1 0.32444500 0.35030200 0.11641700 1.0
O O13 1 0.35030200 0.32444500 0.61641700 1.0
O O14 1 0.32444500 0.97414300 0.38358300 1.0
O O15 1 0.35030200 0.02585700 0.88358300 1.0
O O16 1 0.64969800 0.67555500 0.38358300 1.0
O O17 1 0.67555500 0.64969800 0.88358300 1.0
O O18 1 0.64969800 0.97414300 0.11641700 1.0
O O19 1 0.67555500 0.02585700 0.61641700 1.0
|
[
[
2.583900999154803,
1.4918159996560303,
0.22531750555600133
],
[
2.583900999154803,
1.4918159996560303,
7.205702250000001
],
[
0,
0,
0
],
[
0,
0,
4.8038015
],
[
2.583900999154803,
1.4918159996560303,
4.578483994444001
],
[
4.008718542925096e-16,
2.983631999312061,
2.4019007500000007
],
[
4.008718542925096e-16,
2.983631999312061,
9.382285494444
],
[
4.008718542925096e-16,
2.983631999312061,
5.029119005556001
],
[
3.355422830690437,
2.907689614033571,
8.489114681549001
],
[
-1.6119459671147298,
3.0234157483908892,
3.685313181549001
],
[
4.195846966269533,
1.4520322505772032,
5.922289818451001
],
[
-0.7715218315356336,
1.567758384934521,
1.118488318451001
],
[
3.4243251347338988,
0.11571718346131907,
8.489114681549001
],
[
0.8404241355790968,
4.359730815506772,
3.685313181549001
],
[
1.8123791676191685,
2.907689614033571,
5.922289818451
],
[
1.6119459671147307,
3.023415748390888,
1.1184883184510022
],
[
1.743476863575706,
0.11571718346131923,
5.9222898184509996
],
[
-0.8404241355790957,
4.359730815506772,
1.1184883184510017
],
[
0.9719550320400726,
1.4520322505772034,
8.489114681549
],
[
0.7715218315356343,
1.5677583849345202,
3.6853131815490006
]
] |
[
[
5.167801998309605,
0,
1.4639191618383012e-15
],
[
-2.583900999154802,
4.475447998968091,
3.1643661869353895e-16
],
[
0,
0,
9.607603
]
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.224468
| 0
| 0.078972
| 163
| 163
|
[
"O",
"Ti"
] |
mp-12266
|
mp-12266
|
CaCuF4
|
# generated using pymatgen
data_CaCuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49158971
_cell_length_b 6.49158971
_cell_length_c 6.49158971
_cell_angle_alpha 130.03412862
_cell_angle_beta 130.03412862
_cell_angle_gamma 73.35221045
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuF4
_chemical_formula_sum 'Ca2 Cu2 F8'
_cell_volume 156.54619747
_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 0.75000000 0.75000000 0.00000000 1
Ca Ca1 1 0.25000000 0.25000000 0.00000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1
F F4 1 0.95069600 0.45069600 0.14436000 1
F F5 1 0.69366400 0.19366400 0.14436000 1
F F6 1 0.04930400 0.54930400 0.85564000 1
F F7 1 0.54930400 0.69366400 0.50000000 1
F F8 1 0.30633600 0.80633600 0.85564000 1
F F9 1 0.80633600 0.95069600 0.50000000 1
F F10 1 0.45069600 0.30633600 0.50000000 1
F F11 1 0.19366400 0.04930400 0.50000000 1
|
# generated using pymatgen
data_CaCuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48342400
_cell_length_b 5.48342400
_cell_length_c 10.41283200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuF4
_chemical_formula_sum 'Ca4 Cu4 F16'
_cell_volume 313.09239510
_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 0.25000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.25000000 1.0
Ca Ca2 1 0.00000000 0.00000000 0.75000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.75000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.50000000 0.00000000 1.0
F F8 1 0.82218000 0.32218000 0.37148400 1.0
F F9 1 0.32218000 0.82218000 0.12851600 1.0
F F10 1 0.67782000 0.17782000 0.12851600 1.0
F F11 1 0.17782000 0.32218000 0.12851600 1.0
F F12 1 0.17782000 0.67782000 0.37148400 1.0
F F13 1 0.67782000 0.82218000 0.37148400 1.0
F F14 1 0.32218000 0.17782000 0.37148400 1.0
F F15 1 0.82218000 0.67782000 0.12851600 1.0
F F16 1 0.32218000 0.82218000 0.87148400 1.0
F F17 1 0.82218000 0.32218000 0.62851600 1.0
F F18 1 0.17782000 0.67782000 0.62851600 1.0
F F19 1 0.67782000 0.82218000 0.62851600 1.0
F F20 1 0.67782000 0.17782000 0.87148400 1.0
F F21 1 0.17782000 0.32218000 0.87148400 1.0
F F22 1 0.82218000 0.67782000 0.87148400 1.0
F F23 1 0.32218000 0.17782000 0.62851600 1.0
|
[
[
2.9184529415363643,
3.6388561882978596,
-0.2280775070087646
],
[
0.9728176471787879,
1.2129520627659531,
2.087837400997079
],
[
4.430815212993572,
2.4259041255319067,
3.0177173480195503
],
[
1.4060906700791553,
4.851808251063813,
3.017717347962922
],
[
3.8551927075308057,
3.912187657929791,
-2.4005903162944286
],
[
2.855011645572173,
2.6651176795423566,
1.9444353022932486
],
[
0.03607788118434621,
0.9396205931340227,
4.260350210282743
],
[
2.6770351237420087,
0.23921355401045025,
3.4367182324360326
],
[
1.0362589431429794,
2.1866905715214564,
-0.08467540830493375
],
[
3.677216185700642,
1.4862835323978838,
-0.9083073861516435
],
[
1.2142354649731433,
4.612594697053363,
-1.576958338447719
],
[
0.21405440301451076,
3.3655247186659287,
2.7680672801399573
]
] |
[
[
4.970359837271992,
0,
-2.3159149079492147
],
[
-1.0790892485568409,
4.851808251063813,
-2.315914908062472
],
[
0,
0,
6.491589710000001
]
] |
[
20,
20,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.041871
| 0.7949
| 0
| 140
| 140
|
[
"Ca",
"Cu",
"F"
] |
mp-1187984
|
mp-1187984
|
Zr2FeTc
|
# generated using pymatgen
data_Zr2FeTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58646287
_cell_length_b 4.58646287
_cell_length_c 4.58646287
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2FeTc
_chemical_formula_sum 'Zr2 Fe1 Tc1'
_cell_volume 68.22108926
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.25000000 0.25000000 1
Zr Zr1 1 0.75000000 0.75000000 0.75000000 1
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zr2FeTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48623799
_cell_length_b 6.48623799
_cell_length_c 6.48623799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2FeTc
_chemical_formula_sum 'Zr8 Fe4 Tc4'
_cell_volume 272.88435630
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.75000000 0.25000000 0.75000000 1.0
Zr Zr1 1 0.75000000 0.25000000 0.25000000 1.0
Zr Zr2 1 0.75000000 0.75000000 0.25000000 1.0
Zr Zr3 1 0.75000000 0.75000000 0.75000000 1.0
Zr Zr4 1 0.25000000 0.25000000 0.25000000 1.0
Zr Zr5 1 0.25000000 0.25000000 0.75000000 1.0
Zr Zr6 1 0.25000000 0.75000000 0.75000000 1.0
Zr Zr7 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe9 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe10 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe11 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc12 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc13 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc14 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.971993358934085,
2.808623438930224,
6.879694304999999
],
[
1.3239977863113621,
0.9362078129767425,
2.2932314350000014
],
[
2.647995572622723,
1.8724156259534834,
4.58646287
],
[
0,
0,
0
]
] |
[
[
3.971993358934086,
0,
2.2932314349999996
],
[
1.3239977863113608,
3.744831251906965,
2.293231435
],
[
0,
0,
4.586462869999999
]
] |
[
40,
40,
26,
43
] |
[
1,
1,
1
] | -0.27891
| 0
| 0
| 225
| 225
|
[
"Fe",
"Tc",
"Zr"
] |
mp-1215781
|
mp-1215781
|
Yb4Ge3Au5
|
# generated using pymatgen
data_Yb4Ge3Au5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81275283
_cell_length_b 5.81275283
_cell_length_c 10.64944389
_cell_angle_alpha 84.57324879
_cell_angle_beta 84.57324879
_cell_angle_gamma 45.94761064
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb4Ge3Au5
_chemical_formula_sum 'Yb4 Ge3 Au5'
_cell_volume 257.23940449
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.68427600 0.68427600 0.68851900 1
Yb Yb1 1 0.18693200 0.18693200 0.18129700 1
Yb Yb2 1 0.39387500 0.39387500 0.90017600 1
Yb Yb3 1 0.89485100 0.89485100 0.39715800 1
Ge Ge4 1 0.17625500 0.17625500 0.48753600 1
Ge Ge5 1 0.98552200 0.98552200 0.66942400 1
Ge Ge6 1 0.48468600 0.48468600 0.18563700 1
Au Au7 1 0.68462700 0.68462700 0.98989900 1
Au Au8 1 0.38467800 0.38467800 0.60608400 1
Au Au9 1 0.90318300 0.90318300 0.11240500 1
Au Au10 1 0.09626300 0.09626300 0.87629000 1
Au Au11 1 0.60605100 0.60605100 0.38677400 1
|
# generated using pymatgen
data_Yb4Ge3Au5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70341000
_cell_length_b 4.53755400
_cell_length_c 10.64944389
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.89585496
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb4Ge3Au5
_chemical_formula_sum 'Yb8 Ge6 Au10'
_cell_volume 514.47880890
_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 0.68427600 0.00000000 0.31148100 1.0
Yb Yb1 1 0.68693200 0.50000000 0.81870300 1.0
Yb Yb2 1 0.89387500 0.50000000 0.09982400 1.0
Yb Yb3 1 0.89485100 0.00000000 0.60284200 1.0
Yb Yb4 1 0.18427600 0.50000000 0.31148100 1.0
Yb Yb5 1 0.18693200 0.00000000 0.81870300 1.0
Yb Yb6 1 0.39387500 0.00000000 0.09982400 1.0
Yb Yb7 1 0.39485100 0.50000000 0.60284200 1.0
Ge Ge8 1 0.67625500 0.50000000 0.51246400 1.0
Ge Ge9 1 0.98552200 0.00000000 0.33057600 1.0
Ge Ge10 1 0.98468600 0.50000000 0.81436300 1.0
Ge Ge11 1 0.17625500 0.00000000 0.51246400 1.0
Ge Ge12 1 0.48552200 0.50000000 0.33057600 1.0
Ge Ge13 1 0.48468600 0.00000000 0.81436300 1.0
Au Au14 1 0.68462700 0.00000000 0.01010100 1.0
Au Au15 1 0.88467800 0.50000000 0.39391600 1.0
Au Au16 1 0.90318300 0.00000000 0.88759500 1.0
Au Au17 1 0.59626300 0.50000000 0.12371000 1.0
Au Au18 1 0.60605100 0.00000000 0.61322600 1.0
Au Au19 1 0.18462700 0.50000000 0.01010100 1.0
Au Au20 1 0.38467800 0.00000000 0.39391600 1.0
Au Au21 1 0.40318300 0.50000000 0.88759500 1.0
Au Au22 1 0.09626300 0.00000000 0.12371000 1.0
Au Au23 1 0.10605100 0.50000000 0.61322600 1.0
|
[
[
-7.607802671591262e-16,
3.361447645169127,
6.985218412712165
],
[
2.26877699933256,
3.333169766561326,
1.5865063508422248
],
[
2.26877699933256,
1.1298907632729016,
9.469693564928562
],
[
-1.6251844910337928e-15,
1.1194994946278678,
4.113904671648795
],
[
2.2687769993325597,
3.446845560949686,
4.836042459254554
],
[
-1.6535657428963925e-17,
0.1541442494291183,
7.113075338505317
],
[
2.26877699933256,
0.16304496724392242,
1.9600936783739162
],
[
-2.6321538492829334e-16,
3.3577106213019055,
10.195133722891502
],
[
2.2687769993325597,
1.2278093060273976,
6.327665574850571
],
[
-6.093281418434633e-16,
1.0307904266458672,
1.090604279947279
],
[
2.26877699933256,
4.298503718176786,
8.888108330504075
],
[
-1.4114953761406737e-15,
4.194292921560388,
3.6857966739414234
]
] |
[
[
4.53755399866512,
0,
2.7784504902117564e-16
],
[
-2.2687769993325606,
5.323395822251596,
-0.5497302152936512
],
[
0,
0,
10.64944389
]
] |
[
70,
70,
70,
70,
32,
32,
32,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.818826
| 0
| 0
| 8
| 8
|
[
"Au",
"Ge",
"Yb"
] |
mp-30708
|
mp-30708
|
HfNi2
|
# generated using pymatgen
data_HfNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88803119
_cell_length_b 4.88803119
_cell_length_c 4.88803119
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNi2
_chemical_formula_sum 'Hf2 Ni4'
_cell_volume 82.58228722
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.62500000 0.62500000 0.62500000 1
Ni Ni3 1 0.12500000 0.62500000 0.62500000 1
Ni Ni4 1 0.62500000 0.12500000 0.62500000 1
Ni Ni5 1 0.62500000 0.62500000 0.12500000 1
|
# generated using pymatgen
data_HfNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91272000
_cell_length_b 6.91272000
_cell_length_c 6.91272000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNi2
_chemical_formula_sum 'Hf8 Ni16'
_cell_volume 330.32914920
_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
Hf Hf0 1 0.50000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf3 1 0.25000000 0.75000000 0.25000000 1.0
Hf Hf4 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf5 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf6 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf7 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni8 1 0.12500000 0.12500000 0.12500000 1.0
Ni Ni9 1 0.37500000 0.62500000 0.87500000 1.0
Ni Ni10 1 0.37500000 0.37500000 0.12500000 1.0
Ni Ni11 1 0.12500000 0.87500000 0.87500000 1.0
Ni Ni12 1 0.12500000 0.62500000 0.62500000 1.0
Ni Ni13 1 0.37500000 0.12500000 0.37500000 1.0
Ni Ni14 1 0.37500000 0.87500000 0.62500000 1.0
Ni Ni15 1 0.12500000 0.37500000 0.37500000 1.0
Ni Ni16 1 0.62500000 0.12500000 0.62500000 1.0
Ni Ni17 1 0.87500000 0.62500000 0.37500000 1.0
Ni Ni18 1 0.87500000 0.37500000 0.62500000 1.0
Ni Ni19 1 0.62500000 0.87500000 0.37500000 1.0
Ni Ni20 1 0.62500000 0.62500000 0.12500000 1.0
Ni Ni21 1 0.87500000 0.12500000 0.87500000 1.0
Ni Ni22 1 0.87500000 0.87500000 0.12500000 1.0
Ni Ni23 1 0.62500000 0.37500000 0.87500000 1.0
|
[
[
0,
0,
0
],
[
4.23315918503068,
2.993295565577314,
7.332046785
],
[
4.233159185030681,
1.496647782788657,
4.8880311899999995
],
[
2.1165795925153406,
1.4966477827886575,
6.1100389875
],
[
2.1165795925153397,
1.4966477827886575,
3.6660233924999996
],
[
2.822106123353787,
3.4921781598402,
4.88803119
]
] |
[
[
4.233159185030681,
0,
2.4440155949999998
],
[
1.4110530616768928,
3.9910607541030854,
2.4440155949999998
],
[
0,
0,
4.88803119
]
] |
[
72,
72,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.483702
| 0
| 0.048076
| 227
| 227
|
[
"Hf",
"Ni"
] |
mp-1104325
|
mp-1104325
|
Tb3Zn11
|
# generated using pymatgen
data_Tb3Zn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15608614
_cell_length_b 8.15608614
_cell_length_c 8.15608614
_cell_angle_alpha 148.43362802
_cell_angle_beta 114.73816546
_cell_angle_gamma 74.30559271
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Zn11
_chemical_formula_sum 'Tb3 Zn11'
_cell_volume 253.69657228
_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
Tb Tb1 1 0.29426100 0.29426100 0.00000000 1
Tb Tb2 1 0.70573900 0.70573900 0.00000000 1
Zn Zn3 1 0.50000000 0.00000000 0.50000000 1
Zn Zn4 1 0.68192200 0.50000000 0.18192200 1
Zn Zn5 1 0.31807800 0.50000000 0.81807800 1
Zn Zn6 1 0.69937300 0.34036100 0.35901200 1
Zn Zn7 1 0.30062700 0.65963900 0.64098800 1
Zn Zn8 1 0.98134900 0.34036100 0.64098800 1
Zn Zn9 1 0.01865100 0.65963900 0.35901200 1
Zn Zn10 1 0.41795700 0.13744700 0.28051000 1
Zn Zn11 1 0.58204300 0.86255300 0.71949000 1
Zn Zn12 1 0.85693700 0.13744700 0.71949000 1
Zn Zn13 1 0.14306300 0.86255300 0.28051000 1
|
# generated using pymatgen
data_Tb3Zn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43687600
_cell_length_b 8.79593600
_cell_length_c 13.00125400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Zn11
_chemical_formula_sum 'Tb6 Zn22'
_cell_volume 507.39314501
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.20573900 1.0
Tb Tb2 1 0.50000000 0.50000000 0.79426100 1.0
Tb Tb3 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb4 1 0.00000000 0.00000000 0.70573900 1.0
Tb Tb5 1 0.00000000 0.00000000 0.29426100 1.0
Zn Zn6 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn7 1 0.50000000 0.68192200 0.00000000 1.0
Zn Zn8 1 0.50000000 0.31807800 0.00000000 1.0
Zn Zn9 1 0.00000000 0.35901200 0.65963900 1.0
Zn Zn10 1 0.00000000 0.64098800 0.34036100 1.0
Zn Zn11 1 0.00000000 0.64098800 0.65963900 1.0
Zn Zn12 1 0.00000000 0.35901200 0.34036100 1.0
Zn Zn13 1 0.00000000 0.28051000 0.86255300 1.0
Zn Zn14 1 0.00000000 0.71949000 0.13744700 1.0
Zn Zn15 1 0.00000000 0.71949000 0.86255300 1.0
Zn Zn16 1 0.00000000 0.28051000 0.13744700 1.0
Zn Zn17 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn18 1 0.00000000 0.18192200 0.50000000 1.0
Zn Zn19 1 0.00000000 0.81807800 0.50000000 1.0
Zn Zn20 1 0.50000000 0.85901200 0.15963900 1.0
Zn Zn21 1 0.50000000 0.14098800 0.84036100 1.0
Zn Zn22 1 0.50000000 0.14098800 0.15963900 1.0
Zn Zn23 1 0.50000000 0.85901200 0.84036100 1.0
Zn Zn24 1 0.50000000 0.78051000 0.36255300 1.0
Zn Zn25 1 0.50000000 0.21949000 0.63744700 1.0
Zn Zn26 1 0.50000000 0.21949000 0.36255300 1.0
Zn Zn27 1 0.50000000 0.78051000 0.63744700 1.0
|
[
[
0,
0,
0
],
[
2.20250915202348,
5.141503127017312,
8.519942553319384
],
[
3.4077151405448483,
2.1437724876466246,
4.256059281135688
],
[
0.6703140161418488,
3.642637807331968,
5.784590521863623
],
[
3.049001879173279,
4.967989717702861,
5.525146465472463
],
[
2.5612224133950496,
2.3172858969610757,
7.2508553689826085
],
[
1.4782081061768606,
0.1358776754890965,
2.926352072266252
],
[
4.132016186391468,
7.149397939174841,
9.84964976218882
],
[
1.856233036208088,
2.1901505522095746,
1.588942375318722
],
[
3.7539912563602402,
5.095125062454362,
11.18705945913635
],
[
0.7786374653699447,
1.042253385260666,
5.401354338703405
],
[
4.831586827198384,
6.243022229403269,
7.374647495751665
],
[
1.367146358981842,
4.240343674585841,
3.319276045635816
],
[
4.243077933586487,
3.0449319400780954,
9.456725788819256
]
] |
[
[
4.269596260284631,
0,
1.2068207907278259
],
[
1.3406280322836974,
7.285275614663937,
3.4130949035352374
],
[
0,
0,
8.15608614019201
]
] |
[
65,
65,
65,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.342429
| 0
| 0
| 71
| 71
|
[
"Tb",
"Zn"
] |
mp-37657
|
mp-37657
|
Ca3SiO5
|
# generated using pymatgen
data_Ca3SiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25092367
_cell_length_b 7.25092367
_cell_length_c 5.55778500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999696
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3SiO5
_chemical_formula_sum 'Ca6 Si2 O10'
_cell_volume 253.05740700
_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 0.15102600 0.84897400 0.76570400 1
Ca Ca1 1 0.15102600 0.30205200 0.76570400 1
Ca Ca2 1 0.30205200 0.15102600 0.26570400 1
Ca Ca3 1 0.69794800 0.84897400 0.76570400 1
Ca Ca4 1 0.84897400 0.69794800 0.26570400 1
Ca Ca5 1 0.84897400 0.15102600 0.26570400 1
Si Si6 1 0.33333300 0.66666700 0.23561000 1
Si Si7 1 0.66666700 0.33333300 0.73561000 1
O O8 1 0.20931100 0.79068900 0.33564300 1
O O9 1 0.00000000 0.00000000 0.52436000 1
O O10 1 0.00000000 0.00000000 0.02436000 1
O O11 1 0.20931100 0.41862200 0.33564300 1
O O12 1 0.33333300 0.66666700 0.93464800 1
O O13 1 0.58137800 0.79068900 0.33564300 1
O O14 1 0.41862200 0.20931100 0.83564300 1
O O15 1 0.66666700 0.33333300 0.43464800 1
O O16 1 0.79068900 0.58137800 0.83564300 1
O O17 1 0.79068900 0.20931100 0.83564300 1
|
# generated using pymatgen
data_Ca3SiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25092367
_cell_length_b 7.25092367
_cell_length_c 5.55778500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3SiO5
_chemical_formula_sum 'Ca6 Si2 O10'
_cell_volume 253.05739947
_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 0.15102600 0.84897400 0.76570400 1.0
Ca Ca1 1 0.15102600 0.30205200 0.76570400 1.0
Ca Ca2 1 0.30205200 0.15102600 0.26570400 1.0
Ca Ca3 1 0.69794800 0.84897400 0.76570400 1.0
Ca Ca4 1 0.84897400 0.69794800 0.26570400 1.0
Ca Ca5 1 0.84897400 0.15102600 0.26570400 1.0
Si Si6 1 0.33333333 0.66666667 0.23561000 1.0
Si Si7 1 0.66666667 0.33333333 0.73561000 1.0
O O8 1 0.20931100 0.79068900 0.33564300 1.0
O O9 1 0.00000000 0.00000000 0.52436000 1.0
O O10 1 0.00000000 0.00000000 0.02436000 1.0
O O11 1 0.20931100 0.41862200 0.33564300 1.0
O O12 1 0.33333333 0.66666667 0.93464800 1.0
O O13 1 0.58137800 0.79068900 0.33564300 1.0
O O14 1 0.41862200 0.20931100 0.83564300 1.0
O O15 1 0.66666667 0.33333333 0.43464800 1.0
O O16 1 0.79068900 0.58137800 0.83564300 1.0
O O17 1 0.79068900 0.20931100 0.83564300 1.0
|
[
[
1.302166794360001,
5.3311188968763625,
1.9828445548633213
],
[
1.3021667943600017,
5.331118896876363,
-1.9828451205804185
],
[
4.081059294360002,
4.3827535022710515,
3.62546160245983
],
[
1.3021667943599997,
1.8967307892106227,
-1.0063675717348456e-7
],
[
4.08105929436,
0.9483653946053113,
5.608306622403491
],
[
4.08105929436,
0.9483653946053113,
1.6426169469597516
],
[
4.248315276150001,
4.186322860987784,
-2.2211795142521812e-7
],
[
1.469422776150001,
2.0931614304938924,
3.6254617239410245
],
[
3.6923533692450015,
4.965119154947353,
1.3489144451236137
],
[
2.6435048573999995,
0,
1.6186798810726949e-16
],
[
5.4223973573999995,
0,
3.320260783722488e-16
],
[
3.692353369245001,
4.965119154947353,
-1.3489149720022762
],
[
0.3632123653200008,
4.186322860987784,
-2.2211795186930733e-7
],
[
3.6923533692450006,
2.628730273068642,
-1.3947519137466385e-7
],
[
0.9134608692450007,
3.6507540184130334,
3.625461641298265
],
[
3.1421048653200008,
2.0931614304938924,
3.6254617239410245
],
[
0.9134608692450004,
1.3143651365343216,
4.974376473825349
],
[
0.9134608692449998,
1.3143651365343216,
2.2765470566994597
]
] |
[
[
5.557785,
0,
3.403161805299586e-16
],
[
2.4041437003770213e-15,
6.279484291481674,
-3.625462168176927
],
[
0,
0,
7.25092367
]
] |
[
20,
20,
20,
20,
20,
20,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.409888
| 2.9302
| 0.028829
| 186
| 186
|
[
"Ca",
"Si",
"O"
] |
mvc-15363
|
mvc-15363
|
SnO2
|
# generated using pymatgen
data_SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76898512
_cell_length_b 7.76898512
_cell_length_c 7.76898512
_cell_angle_alpha 92.48049105
_cell_angle_beta 92.48049105
_cell_angle_gamma 155.98537026
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnO2
_chemical_formula_sum 'Sn4 O8'
_cell_volume 186.65849287
_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
Sn Sn0 1 0.64892300 0.16893300 0.81785600 1
Sn Sn1 1 0.16893300 0.35107700 0.52000900 1
Sn Sn2 1 0.83106700 0.64892300 0.47999100 1
Sn Sn3 1 0.35107700 0.83106700 0.18214400 1
O O4 1 0.83895500 0.45704000 0.29599500 1
O O5 1 0.45704000 0.16104500 0.61808500 1
O O6 1 0.54296000 0.83895500 0.38191500 1
O O7 1 0.16104500 0.54296000 0.70400500 1
O O8 1 0.15492800 0.79439900 0.94932700 1
O O9 1 0.79439900 0.84507200 0.63947100 1
O O10 1 0.84507200 0.20560100 0.05067300 1
O O11 1 0.20560100 0.15492800 0.36052900 1
|
# generated using pymatgen
data_SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.74662000
_cell_length_b 10.74662000
_cell_length_c 3.23246600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnO2
_chemical_formula_sum 'Sn8 O16'
_cell_volume 373.31698555
_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
Sn Sn0 1 0.83106700 0.35107700 0.00000000 1.0
Sn Sn1 1 0.14892300 0.33106700 0.50000000 1.0
Sn Sn2 1 0.85107700 0.66893300 0.50000000 1.0
Sn Sn3 1 0.16893300 0.64892300 0.00000000 1.0
Sn Sn4 1 0.33106700 0.85107700 0.50000000 1.0
Sn Sn5 1 0.64892300 0.83106700 0.00000000 1.0
Sn Sn6 1 0.35107700 0.16893300 0.00000000 1.0
Sn Sn7 1 0.66893300 0.14892300 0.50000000 1.0
O O8 1 0.04296000 0.66104500 0.50000000 1.0
O O9 1 0.83895500 0.54296000 0.00000000 1.0
O O10 1 0.16104500 0.45704000 0.00000000 1.0
O O11 1 0.95704000 0.33895500 0.50000000 1.0
O O12 1 0.70560100 0.34507200 0.50000000 1.0
O O13 1 0.15492800 0.20560100 0.00000000 1.0
O O14 1 0.29439900 0.65492800 0.50000000 1.0
O O15 1 0.84507200 0.79439900 0.00000000 1.0
O O16 1 0.54296000 0.16104500 0.00000000 1.0
O O17 1 0.33895500 0.04296000 0.50000000 1.0
O O18 1 0.66104500 0.95704000 0.50000000 1.0
O O19 1 0.45704000 0.83895500 0.00000000 1.0
O O20 1 0.20560100 0.84507200 0.00000000 1.0
O O21 1 0.65492800 0.70560100 0.50000000 1.0
O O22 1 0.79439900 0.15492800 0.00000000 1.0
O O23 1 0.34507200 0.29439900 0.50000000 1.0
|
[
[
2.4029405161576594,
6.214894184936933,
4.2401165908421
],
[
3.4496908777198634,
3.9515524862749305,
7.087625853849171
],
[
1.292923675462049,
3.647455389117477,
1.6900659647664906
],
[
2.3396740370242526,
1.384113690455475,
4.5375752277735595
],
[
0.977112972178162,
2.249268336076776,
3.174914112073314
],
[
2.6938129706449003,
4.696832782661915,
2.8725278366029388
],
[
2.048801582537012,
2.902175092730491,
5.905163982012723
],
[
3.7655015810037504,
5.349739539315632,
5.602777706542348
],
[
4.172664525878205,
7.213943349322648,
3.6884284625193478
],
[
1.6609790206070414,
4.859345165085058,
7.728580968164027
],
[
0.5699500273037068,
0.3850645260697596,
5.089263356096313
],
[
3.081635532574871,
2.7396627103073485,
1.0491108504516329
]
] |
[
[
3.161743034389908,
0,
0.6724711321839886
],
[
1.5808715187920046,
7.599007875392407,
0.3362355664316724
],
[
0,
0,
7.76898512
]
] |
[
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.038891
| 1.7832
| 0.068591
| 87
| 87
|
[
"O",
"Sn"
] |
mp-30772
|
mp-30772
|
NdMg12
|
# generated using pymatgen
data_NdMg12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83321835
_cell_length_b 7.83321835
_cell_length_c 7.83321835
_cell_angle_alpha 98.47556369
_cell_angle_beta 98.47556369
_cell_angle_gamma 134.84771006
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMg12
_chemical_formula_sum 'Nd1 Mg12'
_cell_volume 314.65366914
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.71678300 0.50000000 0.21678300 1
Mg Mg2 1 0.00000000 0.64699400 0.64699400 1
Mg Mg3 1 0.64699400 0.00000000 0.64699400 1
Mg Mg4 1 0.35300600 0.00000000 0.35300600 1
Mg Mg5 1 0.50000000 0.28321700 0.78321700 1
Mg Mg6 1 0.50000000 0.00000000 0.00000000 1
Mg Mg7 1 0.28321700 0.50000000 0.78321700 1
Mg Mg8 1 0.50000000 0.50000000 0.50000000 1
Mg Mg9 1 0.00000000 0.35300600 0.35300600 1
Mg Mg10 1 0.50000000 0.71678300 0.21678300 1
Mg Mg11 1 0.00000000 0.00000000 0.50000000 1
Mg Mg12 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_NdMg12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.22895000
_cell_length_b 10.22895000
_cell_length_c 6.01451600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMg12
_chemical_formula_sum 'Nd2 Mg24'
_cell_volume 629.30733808
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.71678300 0.00000000 1.0
Mg Mg3 1 0.64699400 0.00000000 0.00000000 1.0
Mg Mg4 1 0.50000000 0.14699400 0.50000000 1.0
Mg Mg5 1 0.50000000 0.85300600 0.50000000 1.0
Mg Mg6 1 0.78321700 0.00000000 0.50000000 1.0
Mg Mg7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.50000000 0.28321700 0.00000000 1.0
Mg Mg9 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.35300600 0.00000000 0.00000000 1.0
Mg Mg11 1 0.21678300 0.00000000 0.50000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg14 1 0.00000000 0.21678300 0.50000000 1.0
Mg Mg15 1 0.14699400 0.50000000 0.50000000 1.0
Mg Mg16 1 0.00000000 0.64699400 0.00000000 1.0
Mg Mg17 1 0.00000000 0.35300600 0.00000000 1.0
Mg Mg18 1 0.28321700 0.50000000 0.00000000 1.0
Mg Mg19 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg20 1 0.00000000 0.78321700 0.50000000 1.0
Mg Mg21 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg22 1 0.85300600 0.50000000 0.50000000 1.0
Mg Mg23 1 0.71678300 0.50000000 0.00000000 1.0
Mg Mg24 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg25 1 0.75000000 0.25000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.17484654745229,
1.567982747829599,
2.602347607168085
],
[
1.7965808541490675,
4.679681662996008,
3.5121400466645363
],
[
3.7570436132261835,
4.679681662996008,
6.6301166247929775
],
[
4.573393088551203,
2.5532782454359215,
4.666659207690368
],
[
4.951658781201086,
5.66497716060233,
3.7568667679222756
],
[
2.7768122334195793,
7.23295990843193,
5.07112833561731
],
[
6.155590154325096,
5.66497716060233,
8.69442822531526
],
[
1.3884061167097896,
3.6164799542159645,
8.410477930308655
],
[
0.9802313792705122,
2.5532782454359215,
5.4755974639527745
],
[
3.3787779205762996,
1.567982747829599,
7.53990906456107
],
[
4.165218350888693,
3.6164799542159645,
1.7317787412416732
],
[
2.7768122341789034,
7.02665157163677e-17,
5.071128335933017
]
] |
[
[
5.553624468357807,
0,
2.3090383218660357
],
[
2.7768122334195793,
7.23295990843193,
1.1545191606173106
],
[
0,
0,
7.833218349999999
]
] |
[
60,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.034305
| 0
| 0.019015
| 139
| 139
|
[
"Mg",
"Nd"
] |
mp-1223371
|
mp-1223371
|
La2Al3GaPd4
|
# generated using pymatgen
data_La2Al3GaPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42576100
_cell_length_b 4.42576100
_cell_length_c 10.20785100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Al3GaPd4
_chemical_formula_sum 'La2 Al3 Ga1 Pd4'
_cell_volume 199.94485674
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.25221900 1
La La1 1 0.00000000 0.50000000 0.74778100 1
Al Al2 1 0.00000000 0.00000000 0.50000000 1
Al Al3 1 0.50000000 0.00000000 0.87872800 1
Al Al4 1 0.00000000 0.50000000 0.12127200 1
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1
Pd Pd6 1 0.50000000 0.50000000 0.00000000 1
Pd Pd7 1 0.00000000 0.00000000 0.00000000 1
Pd Pd8 1 0.50000000 0.00000000 0.63210700 1
Pd Pd9 1 0.00000000 0.50000000 0.36789300 1
|
# generated using pymatgen
data_La2Al3GaPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42576100
_cell_length_b 4.42576100
_cell_length_c 10.20785100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Al3GaPd4
_chemical_formula_sum 'La2 Al3 Ga1 Pd4'
_cell_volume 199.94485674
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.25221900 1.0
La La1 1 0.00000000 0.50000000 0.74778100 1.0
Al Al2 1 0.00000000 0.00000000 0.50000000 1.0
Al Al3 1 0.50000000 0.00000000 0.87872800 1.0
Al Al4 1 0.00000000 0.50000000 0.12127200 1.0
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd6 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd7 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.50000000 0.00000000 0.63210700 1.0
Pd Pd9 1 0.00000000 0.50000000 0.36789300 1.0
|
[
[
2.2128805,
0,
2.574613971369
],
[
-1.354998510610297e-16,
2.2128805,
7.633237028631
],
[
0,
0,
5.1039255
],
[
2.2128805,
0,
8.969924493528
],
[
-1.354998510610297e-16,
2.2128805,
1.2379265064720002
],
[
2.2128805,
2.2128805,
5.1039255
],
[
2.2128805,
2.2128805,
2.709997021220594e-16
],
[
0,
0,
0
],
[
2.2128805,
0,
6.452454072057
],
[
-1.354998510610297e-16,
2.2128805,
3.7553969279430004
]
] |
[
[
4.425761,
0,
2.709997021220594e-16
],
[
-2.709997021220594e-16,
4.425761,
2.709997021220594e-16
],
[
0,
0,
10.207851
]
] |
[
57,
57,
13,
13,
13,
31,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.861744
| 0
| 0.002788
| 115
| 115
|
[
"Al",
"Ga",
"La",
"Pd"
] |
mp-862984
|
mp-862984
|
PmB3
|
# generated using pymatgen
data_PmB3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58106382
_cell_length_b 5.58106382
_cell_length_c 3.44150000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999790
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmB3
_chemical_formula_sum 'Pm2 B6'
_cell_volume 92.83513916
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.66666700 0.33333300 0.25000000 1
Pm Pm1 1 0.33333300 0.66666700 0.75000000 1
B B2 1 0.89290700 0.10709300 0.75000000 1
B B3 1 0.21418600 0.10709300 0.75000000 1
B B4 1 0.89290700 0.78581400 0.75000000 1
B B5 1 0.10709300 0.89290700 0.25000000 1
B B6 1 0.78581400 0.89290700 0.25000000 1
B B7 1 0.10709300 0.21418600 0.25000000 1
|
# generated using pymatgen
data_PmB3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58106382
_cell_length_b 5.58106382
_cell_length_c 3.44150000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmB3
_chemical_formula_sum 'Pm2 B6'
_cell_volume 92.83513709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.66666667 0.33333333 0.25000000 1.0
Pm Pm1 1 0.33333333 0.66666667 0.75000000 1.0
B B2 1 0.89290700 0.10709300 0.75000000 1.0
B B3 1 0.21418600 0.10709300 0.75000000 1.0
B B4 1 0.89290700 0.78581400 0.75000000 1.0
B B5 1 0.10709300 0.89290700 0.25000000 1.0
B B6 1 0.78581400 0.89290700 0.25000000 1.0
B B7 1 0.10709300 0.21418600 0.25000000 1.0
|
[
[
2.5811250000000006,
1.6111143835135182,
2.790531850949576
],
[
0.8603750000000009,
3.222228767027036,
-1.1810084994366354e-7
],
[
0.8603749999999999,
0.517617218020839,
0.8965392825412283
],
[
0.8603750000000014,
3.798108714498875,
2.7905317707920485
],
[
0.8603750000000002,
0.517617218020839,
4.684524499515449
],
[
2.581125000000002,
4.315725932519714,
1.8939924503074979
],
[
2.5811250000000006,
1.0352344360416785,
-3.794332245574409e-8
],
[
2.581125000000002,
4.315725932519715,
-1.8939927666667238
]
] |
[
[
3.4415,
0,
2.107310979632808e-16
],
[
1.8504786297332533e-15,
4.833343150540554,
-2.7905320871512753
],
[
0,
0,
5.581063820000001
]
] |
[
61,
61,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.101534
| 0
| 0
| 194
| 194
|
[
"Pm",
"B"
] |
mp-11649
|
mp-11649
|
Ca3SiO
|
# generated using pymatgen
data_Ca3SiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67787300
_cell_length_b 6.69644100
_cell_length_c 9.45696300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3SiO
_chemical_formula_sum 'Ca12 Si4 O4'
_cell_volume 422.89630641
_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 0.23046000 0.76958200 0.97938300 1
Ca Ca1 1 0.73046000 0.73041800 0.52061700 1
Ca Ca2 1 0.26954000 0.26958200 0.02061700 1
Ca Ca3 1 0.76954000 0.23041800 0.47938300 1
Ca Ca4 1 0.23046000 0.76958200 0.52061700 1
Ca Ca5 1 0.73046000 0.73041800 0.97938300 1
Ca Ca6 1 0.26954000 0.26958200 0.47938300 1
Ca Ca7 1 0.76954000 0.23041800 0.02061700 1
Ca Ca8 1 0.50290800 0.04040900 0.75000000 1
Ca Ca9 1 0.00290800 0.45959100 0.75000000 1
Ca Ca10 1 0.99709200 0.54040900 0.25000000 1
Ca Ca11 1 0.49709200 0.95959100 0.25000000 1
Si Si12 1 0.99060100 0.99862600 0.75000000 1
Si Si13 1 0.49060100 0.50137400 0.75000000 1
Si Si14 1 0.50939900 0.49862600 0.25000000 1
Si Si15 1 0.00939900 0.00137400 0.25000000 1
O O16 1 0.00000000 0.50000000 0.50000000 1
O O17 1 0.50000000 0.00000000 0.00000000 1
O O18 1 0.50000000 0.00000000 0.50000000 1
O O19 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ca3SiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67787300
_cell_length_b 6.69644100
_cell_length_c 9.45696300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3SiO
_chemical_formula_sum 'Ca12 Si4 O4'
_cell_volume 422.89630641
_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 0.23046000 0.76958200 0.02061700 1.0
Ca Ca1 1 0.73046000 0.73041800 0.47938300 1.0
Ca Ca2 1 0.26954000 0.26958200 0.97938300 1.0
Ca Ca3 1 0.76954000 0.23041800 0.52061700 1.0
Ca Ca4 1 0.23046000 0.76958200 0.47938300 1.0
Ca Ca5 1 0.73046000 0.73041800 0.02061700 1.0
Ca Ca6 1 0.26954000 0.26958200 0.52061700 1.0
Ca Ca7 1 0.76954000 0.23041800 0.97938300 1.0
Ca Ca8 1 0.50290800 0.04040900 0.25000000 1.0
Ca Ca9 1 0.00290800 0.45959100 0.25000000 1.0
Ca Ca10 1 0.99709200 0.54040900 0.75000000 1.0
Ca Ca11 1 0.49709200 0.95959100 0.75000000 1.0
Si Si12 1 0.99060100 0.99862600 0.25000000 1.0
Si Si13 1 0.49060100 0.50137400 0.25000000 1.0
Si Si14 1 0.50939900 0.49862600 0.75000000 1.0
Si Si15 1 0.00939900 0.00137400 0.75000000 1.0
O O16 1 0.00000000 0.50000000 0.50000000 1.0
O O17 1 0.50000000 0.00000000 0.00000000 1.0
O O18 1 0.50000000 0.00000000 0.50000000 1.0
O O19 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
1.5389826115799998,
5.153460457662,
9.261988793829001
],
[
4.87791911158,
4.891201042338,
4.9234557061710005
],
[
1.79995388842,
1.805239957662,
0.19497420617100022
],
[
5.13889038842,
1.542980542338,
4.533507293829
],
[
1.5389826115799998,
5.153460457662,
4.9234557061710005
],
[
4.87791911158,
4.891201042338,
9.261988793829001
],
[
1.79995388842,
1.805239957662,
4.533507293829
],
[
5.13889038842,
1.542980542338,
0.19497420617100042
],
[
3.358355754684,
0.270596484369,
7.0927222500000005
],
[
0.019419254683999812,
3.077624015631,
7.0927222500000005
],
[
6.658453745316,
3.6188169843690003,
2.3642407500000004
],
[
3.3195172453159993,
6.425844515631,
2.3642407500000004
],
[
6.615107671673,
6.687240090066,
7.0927222500000005
],
[
3.276171171673,
3.357421409934,
7.0927222500000005
],
[
3.4017018283270004,
3.339019590066,
2.3642407500000004
],
[
0.06276532832699999,
0.009200909934,
2.36424075
],
[
-2.0501937590822753e-16,
3.3482205,
4.7284815
],
[
3.3389365,
0,
2.0445089486406333e-16
],
[
3.3389365,
0,
4.7284815
],
[
-2.0501937590822753e-16,
3.3482205,
2.0501937590822753e-16
]
] |
[
[
6.677873,
0,
4.0890178972812665e-16
],
[
-4.1003875181645506e-16,
6.696441,
4.1003875181645506e-16
],
[
0,
0,
9.456963
]
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
14,
14,
14,
14,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.598109
| 0.1866
| 0
| 62
| 62
|
[
"Ca",
"Si",
"O"
] |
mp-9510
|
mp-9510
|
Tl2PAuS4
|
# generated using pymatgen
data_Tl2PAuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84239400
_cell_length_b 6.62565400
_cell_length_c 9.55245375
_cell_angle_alpha 87.72929417
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2PAuS4
_chemical_formula_sum 'Tl4 P2 Au2 S8'
_cell_volume 432.72364349
_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 0.78960500 0.45288900 1
Tl Tl1 1 0.75000000 0.21039500 0.54711100 1
Tl Tl2 1 0.75000000 0.54972000 0.15010600 1
Tl Tl3 1 0.25000000 0.45028000 0.84989400 1
P P4 1 0.75000000 0.72014000 0.73197800 1
P P5 1 0.25000000 0.27986000 0.26802200 1
Au Au6 1 0.50000000 0.00000000 0.00000000 1
Au Au7 1 0.00000000 0.00000000 0.00000000 1
S S8 1 0.25000000 0.30142200 0.47836600 1
S S9 1 0.75000000 0.69857800 0.52163400 1
S S10 1 0.25000000 0.55251400 0.16112800 1
S S11 1 0.75000000 0.44748600 0.83887200 1
S S12 1 0.99612000 0.11442800 0.22709000 1
S S13 1 0.49612000 0.88557200 0.77291000 1
S S14 1 0.50388000 0.11442800 0.22709000 1
S S15 1 0.00388000 0.88557200 0.77291000 1
|
# generated using pymatgen
data_Tl2PAuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62565400
_cell_length_b 6.84239400
_cell_length_c 9.55245375
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.27070583
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2PAuS4
_chemical_formula_sum 'Tl4 P2 Au2 S8'
_cell_volume 432.72364357
_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 0.78960500 0.75000000 0.54711100 1.0
Tl Tl1 1 0.21039500 0.25000000 0.45288900 1.0
Tl Tl2 1 0.54972000 0.25000000 0.84989400 1.0
Tl Tl3 1 0.45028000 0.75000000 0.15010600 1.0
P P4 1 0.72014000 0.25000000 0.26802200 1.0
P P5 1 0.27986000 0.75000000 0.73197800 1.0
Au Au6 1 0.00000000 0.50000000 0.00000000 1.0
Au Au7 1 0.00000000 0.00000000 0.00000000 1.0
S S8 1 0.30142200 0.75000000 0.52163400 1.0
S S9 1 0.69857800 0.25000000 0.47836600 1.0
S S10 1 0.55251400 0.75000000 0.83887200 1.0
S S11 1 0.44748600 0.25000000 0.16112800 1.0
S S12 1 0.11442800 0.00388000 0.77291000 1.0
S S13 1 0.88557200 0.50388000 0.22709000 1.0
S S14 1 0.11442800 0.49612000 0.77291000 1.0
S S15 1 0.88557200 0.99612000 0.22709000 1.0
|
[
[
5.2275415469785065,
1.7105985,
5.018969758968542
],
[
1.3929098774406734,
5.1317955,
4.270969487390134
],
[
3.6393945570317117,
5.1317955,
7.974263654460791
],
[
2.9810568673874682,
1.7105984999999997,
1.3156755918978849
],
[
4.767651888781228,
5.1317955,
2.3712205643302364
],
[
1.8527995356379516,
1.7105984999999997,
6.918718682028439
],
[
-2.0948789776512633e-16,
3.4211969999999994,
2.0948789776512633e-16
],
[
0,
0,
0
],
[
1.9955497092512782,
1.7105984999999997,
4.9037570127109245
],
[
4.624901715167903,
5.1317955,
4.38618223364775
],
[
3.6578920983115384,
1.7105984999999997,
7.868243043705117
],
[
2.9625593261076406,
5.1317955,
1.4216962026535598
],
[
0.7575650155934375,
6.81584551128,
7.35314801828983
],
[
5.862886408825742,
3.3946485112799993,
1.9367912280688457
],
[
0.7575650155934377,
3.44774548872,
7.35314801828983
],
[
5.862886408825742,
0.02654848872,
1.9367912280688446
]
] |
[
[
6.62045142441918,
0,
-0.26251450364132506
],
[
-4.189757955302527e-16,
6.842394,
4.189757955302527e-16
],
[
0,
0,
9.55245375
]
] |
[
81,
81,
81,
81,
15,
15,
79,
79,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.606996
| 1.2994
| 0
| 11
| 11
|
[
"Au",
"P",
"S",
"Tl"
] |
mp-961706
|
mp-961706
|
TiSiPt
|
# generated using pymatgen
data_TiSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17159201
_cell_length_b 4.17159201
_cell_length_c 4.17159201
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSiPt
_chemical_formula_sum 'Ti1 Si1 Pt1'
_cell_volume 51.33227163
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TiSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89952200
_cell_length_b 5.89952200
_cell_length_c 5.89952200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSiPt
_chemical_formula_sum 'Ti4 Si4 Pt4'
_cell_volume 205.32908621
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.00000000 0.50000000 0.50000000 1.0
Si Si6 1 0.50000000 0.00000000 0.50000000 1.0
Si Si7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt10 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt11 1 0.25000000 0.25000000 0.25000000 1.0
|
[
[
2.408469769922793,
1.7030453065952098,
4.171592010000001
],
[
0,
0,
0
],
[
1.2042348849613962,
0.8515226532976051,
2.085796005000001
]
] |
[
[
3.612704654884188,
0,
2.0857960050000006
],
[
1.2042348849613962,
3.4060906131904205,
2.0857960050000006
],
[
0,
0,
4.17159201
]
] |
[
22,
14,
78
] |
[
1,
1,
1
] | -0.923329
| 0.9701
| 0.060328
| 216
| 216
|
[
"Ti",
"Si",
"Pt"
] |
mp-1215936
|
mp-1215936
|
Zr3Ti(PbO3)4
|
# generated using pymatgen
data_Zr3Ti(PbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.72818800
_cell_length_b 4.25015100
_cell_length_c 5.93701362
_cell_angle_alpha 88.81458940
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Ti(PbO3)4
_chemical_formula_sum 'Zr3 Ti1 Pb4 O12'
_cell_volume 295.87642869
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.24566500 0.03121600 0.52719900 1
Zr Zr1 1 0.50000000 0.03086200 0.02921000 1
Zr Zr2 1 0.75433500 0.03121600 0.52719900 1
Ti Ti3 1 0.00000000 0.05371900 0.03092200 1
Pb Pb4 1 0.50000000 0.58308900 0.57833500 1
Pb Pb5 1 0.75971300 0.58695100 0.07186400 1
Pb Pb6 1 0.00000000 0.58070900 0.58635200 1
Pb Pb7 1 0.24028700 0.58695100 0.07186400 1
O O8 1 0.62051300 0.98713500 0.74533700 1
O O9 1 0.87820700 0.98733700 0.23920600 1
O O10 1 0.11571200 0.97917900 0.76465600 1
O O11 1 0.36522800 0.98536200 0.24873500 1
O O12 1 0.37948700 0.98713500 0.74533700 1
O O13 1 0.63477200 0.98536200 0.24873500 1
O O14 1 0.88428800 0.97917900 0.76465600 1
O O15 1 0.12179300 0.98733700 0.23920600 1
O O16 1 0.50000000 0.51152100 0.98422600 1
O O17 1 0.75829200 0.51222700 0.48740700 1
O O18 1 0.00000000 0.47920300 0.00006000 1
O O19 1 0.24170800 0.51222700 0.48740700 1
|
# generated using pymatgen
data_Zr3Ti(PbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25015100
_cell_length_b 11.72818800
_cell_length_c 5.93701362
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.18541060
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Ti(PbO3)4
_chemical_formula_sum 'Zr3 Ti1 Pb4 O12'
_cell_volume 295.87642881
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.96878400 0.75433500 0.52719900 1.0
Zr Zr1 1 0.96913800 0.50000000 0.02921000 1.0
Zr Zr2 1 0.96878400 0.24566500 0.52719900 1.0
Ti Ti3 1 0.94628100 0.00000000 0.03092200 1.0
Pb Pb4 1 0.41691100 0.50000000 0.57833500 1.0
Pb Pb5 1 0.41304900 0.24028700 0.07186400 1.0
Pb Pb6 1 0.41929100 0.00000000 0.58635200 1.0
Pb Pb7 1 0.41304900 0.75971300 0.07186400 1.0
O O8 1 0.01286500 0.37948700 0.74533700 1.0
O O9 1 0.01266300 0.12179300 0.23920600 1.0
O O10 1 0.02082100 0.88428800 0.76465600 1.0
O O11 1 0.01463800 0.63477200 0.24873500 1.0
O O12 1 0.01286500 0.62051300 0.74533700 1.0
O O13 1 0.01463800 0.36522800 0.24873500 1.0
O O14 1 0.02082100 0.11571200 0.76465600 1.0
O O15 1 0.01266300 0.87820700 0.23920600 1.0
O O16 1 0.48847900 0.50000000 0.98422600 1.0
O O17 1 0.48777300 0.24170800 0.48740700 1.0
O O18 1 0.52079700 0.00000000 0.00006000 1.0
O O19 1 0.48777300 0.75829200 0.48740700 1.0
|
[
[
4.052725596596525,
3.1293177750617387,
8.84698269498
],
[
4.115395150808445,
0.17338305309674976,
5.864094
],
[
4.052725596596525,
3.129317775061738,
2.8812053050200004
],
[
4.018039174714057,
0.18354504511666198,
11.728188
],
[
1.700901285727811,
3.4328479292265937,
5.864094
],
[
1.7466939964886983,
0.4265662351162214,
2.8181311099560005
],
[
1.710031965102678,
3.480434780875913,
11.728188
],
[
1.7466939964886983,
0.4265662351162214,
8.910056890043998
],
[
-0.036867078806468986,
4.42412888209422,
4.450694879556
],
[
0.024439424454539477,
1.419865340604626,
1.428411201083999
],
[
-0.005425714299560232,
4.538801501155367,
10.371095910144
],
[
0.03166308278694681,
1.4764270356734015,
7.444725353136
],
[
-0.036867078806469,
4.424128882094221,
7.277493120443999
],
[
0.03166308278694681,
1.4764270356734015,
4.283462646864
],
[
-0.005425714299560246,
4.538801501155368,
1.3570920898559993
],
[
0.024439424454539473,
1.4198653406046262,
10.299776798916
],
[
1.9552229364569569,
5.842112592167123,
5.864094000000001
],
[
2.0132436265292957,
2.893122689514807,
2.8347968651040008
],
[
2.2134585209070208,
0.0003561445801371105,
1.3555750811594366e-16
],
[
2.0132436265292957,
2.893122689514807,
8.893391134896
]
] |
[
[
4.250151,
0,
2.602466909021461e-16
],
[
-0.1228239996424021,
5.935743002285169,
3.6353723631136203e-16
],
[
0,
0,
11.728188
]
] |
[
40,
40,
40,
22,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.811972
| 3.219
| 0.027526
| 6
| 6
|
[
"O",
"Pb",
"Ti",
"Zr"
] |
mp-1238893
|
mp-1238893
|
TiCrAgS4
|
# generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26150596
_cell_length_b 7.26150596
_cell_length_c 7.26150596
_cell_angle_alpha 119.81944709
_cell_angle_beta 119.09605372
_cell_angle_gamma 90.94292120
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrAgS4
_chemical_formula_sum 'Ti2 Cr2 Ag2 S8'
_cell_volume 272.91364250
_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 0.27866100 0.25000000 0.52866100 1
Ti Ti1 1 0.22133900 0.75000000 0.97133900 1
Cr Cr2 1 0.75000000 0.74519400 0.99519400 1
Cr Cr3 1 0.25000000 0.75480600 0.50480600 1
Ag Ag4 1 0.87897700 0.12897700 0.75000000 1
Ag Ag5 1 0.62102300 0.37102300 0.25000000 1
S S6 1 0.48742400 0.51842400 0.98276700 1
S S7 1 0.48397100 0.52052500 0.52929900 1
S S8 1 0.03565700 0.50465700 0.51723300 1
S S9 1 0.49122500 0.95467100 0.97070100 1
S S10 1 0.01257600 0.99534300 0.03100000 1
S S11 1 0.01602900 0.54532900 0.03655400 1
S S12 1 0.46434300 0.98157600 0.46900000 1
S S13 1 0.00877500 0.97947500 0.46344600 1
|
# generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28131400
_cell_length_b 7.36049400
_cell_length_c 10.18447200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrAgS4
_chemical_formula_sum 'Ti4 Cr4 Ag4 S16'
_cell_volume 545.82728428
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.27866100 0.00000000 1.0
Ti Ti1 1 0.25000000 0.22133900 0.00000000 1.0
Ti Ti2 1 0.25000000 0.77866100 0.50000000 1.0
Ti Ti3 1 0.75000000 0.72133900 0.50000000 1.0
Cr Cr4 1 0.50480600 0.50000000 0.75000000 1.0
Cr Cr5 1 0.99519400 0.50000000 0.25000000 1.0
Cr Cr6 1 0.00480600 0.00000000 0.25000000 1.0
Cr Cr7 1 0.49519400 0.00000000 0.75000000 1.0
Ag Ag8 1 0.50000000 0.25000000 0.37102300 1.0
Ag Ag9 1 0.00000000 0.25000000 0.62897700 1.0
Ag Ag10 1 0.00000000 0.75000000 0.87102300 1.0
Ag Ag11 1 0.50000000 0.75000000 0.12897700 1.0
S S12 1 0.49311650 0.47588350 0.98845950 1.0
S S13 1 0.71707350 0.24637250 0.76240150 1.0
S S14 1 0.50688350 0.02411650 0.98845950 1.0
S S15 1 0.28292650 0.25362750 0.76240150 1.0
S S16 1 0.99311650 0.02411650 0.01154050 1.0
S S17 1 0.21707350 0.25362750 0.23759850 1.0
S S18 1 0.00688350 0.47588350 0.01154050 1.0
S S19 1 0.78292650 0.24637250 0.23759850 1.0
S S20 1 0.99311650 0.97588350 0.48845950 1.0
S S21 1 0.21707350 0.74637250 0.26240150 1.0
S S22 1 0.00688350 0.52411650 0.48845950 1.0
S S23 1 0.78292650 0.75362750 0.26240150 1.0
S S24 1 0.49311650 0.52411650 0.51154050 1.0
S S25 1 0.71707350 0.75362750 0.73759850 1.0
S S26 1 0.50688350 0.97588350 0.51154050 1.0
S S27 1 0.28292650 0.74637250 0.73759850 1.0
|
[
[
-0.01576786174431408,
4.303218116768471,
3.657964611212161
],
[
-3.041889976810322,
4.645178095210511,
1.6188357050863764
],
[
-3.0735655297858004,
4.474198105989491,
5.374050855943769
],
[
2.0851367660600846,
1.4913993686631637,
3.593251333783872
],
[
0.0066342387831827875,
2.260824234151439,
-0.01144914027431878
],
[
4.2241954582521455,
0.721974503174888,
-0.028464699983090473
],
[
-2.108225164255733,
3.1955140464800174,
3.5383330386075826
],
[
-1.1367033538774687,
5.913255322410053,
5.114244425492798
],
[
-1.0449524268511556,
5.890574120811423,
1.9033119683352424
],
[
-3.887533243561975,
5.869968947133973,
3.5564096066500293
],
[
2.1138638025209655,
5.752882165498964,
3.5135036488241287
],
[
3.964222378425355,
3.0351468551664036,
3.5727416307311923
],
[
1.2240568833408996,
3.0578220911675595,
5.249040010001818
],
[
1.2447573137690644,
3.0784212992475344,
1.9607930028947518
]
] |
[
[
6.300058771864248,
0,
-3.6109179268283063
],
[
-4.13845814965784,
5.965597474652655,
-0.11949778685820572
],
[
0,
0,
7.26150596
]
] |
[
22,
22,
24,
24,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.106745
| 0.1827
| 0.003239
| 24
| 24
|
[
"Ag",
"Cr",
"S",
"Ti"
] |
mp-752468
|
mp-752468
|
LiMn3O5F
|
# generated using pymatgen
data_LiMn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09242128
_cell_length_b 5.48022604
_cell_length_c 4.95328696
_cell_angle_alpha 115.24364780
_cell_angle_beta 62.80848256
_cell_angle_gamma 118.91200810
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn3O5F
_chemical_formula_sum 'Li1 Mn3 O5 F1'
_cell_volume 103.81439845
_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 0.84934100 0.60237500 0.89950300 1
Mn Mn1 1 0.16606300 0.43412700 0.12536000 1
Mn Mn2 1 0.65413700 0.98178600 0.65845700 1
Mn Mn3 1 0.35563600 0.03920100 0.33314300 1
O O4 1 0.06072100 0.21531400 0.41318800 1
O O5 1 0.52162600 0.75390100 0.28944500 1
O O6 1 0.27016500 0.75816800 0.95037900 1
O O7 1 0.77047900 0.24079200 0.03271100 1
O O8 1 0.45191700 0.22781100 0.72428500 1
F F9 1 0.89991400 0.74652300 0.57352700 1
|
# generated using pymatgen
data_LiMn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95328696
_cell_length_b 5.09242128
_cell_length_c 5.48022604
_cell_angle_alpha 61.08799190
_cell_angle_beta 64.75635220
_cell_angle_gamma 62.80848256
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn3O5F
_chemical_formula_sum 'Li1 Mn3 O5 F1'
_cell_volume 103.81439836
_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 0.10049700 0.15065900 0.60237500 1.0
Mn Mn1 1 0.87464000 0.83393700 0.43412700 1.0
Mn Mn2 1 0.34154300 0.34586300 0.98178600 1.0
Mn Mn3 1 0.66685700 0.64436400 0.03920100 1.0
O O4 1 0.58681200 0.93927900 0.21531400 1.0
O O5 1 0.71055500 0.47837400 0.75390100 1.0
O O6 1 0.04962100 0.72983500 0.75816800 1.0
O O7 1 0.96728900 0.22952100 0.24079200 1.0
O O8 1 0.27571500 0.54808300 0.22781100 1.0
F F9 1 0.42647300 0.10008600 0.74652300 1.0
|
[
[
-0.07798574509605201,
0.9614934391807075,
1.568928593030323
],
[
2.625903220869171,
2.8495892628951776,
1.3467854590802892
],
[
0.12424161458062338,
2.6176116361223323,
-1.458837930157451
],
[
2.5653932462088873,
1.2319516711901526,
4.434926026389536
],
[
0.9356652932760586,
3.29135704484603,
2.2651919795857016
],
[
1.7297062509194252,
2.9889237813909966,
-0.45586462069190026
],
[
-0.9478807377565037,
1.9933179319428784,
0.11825090956572767
],
[
3.556341852270823,
2.0621890273127135,
2.854097143287525
],
[
0.8432134631120556,
0.872494386599903,
3.6365538846784182
],
[
1.7548244029473732,
0.597185200105957,
1.006141685389291
]
] |
[
[
4.953278278741098,
0,
-0.00927369708715115
],
[
-2.331395221506993,
3.8932218976729907,
-2.310881664995142
],
[
0,
0,
5.383388300644277
]
] |
[
3,
25,
25,
25,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] | -2.103063
| 0
| 0.078835
| 1
| 1
|
[
"F",
"Li",
"Mn",
"O"
] |
mp-2824
|
mp-2824
|
AlPd2
|
# generated using pymatgen
data_AlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12153900
_cell_length_b 5.48030200
_cell_length_c 7.85104800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPd2
_chemical_formula_sum 'Al4 Pd8'
_cell_volume 177.33380710
_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
Al Al0 1 0.75000000 0.80323600 0.89529000 1
Al Al1 1 0.25000000 0.19676400 0.10471000 1
Al Al2 1 0.75000000 0.30323600 0.60471000 1
Al Al3 1 0.25000000 0.69676400 0.39529000 1
Pd Pd4 1 0.75000000 0.45924200 0.28865400 1
Pd Pd5 1 0.25000000 0.54075800 0.71134600 1
Pd Pd6 1 0.75000000 0.95924200 0.21134600 1
Pd Pd7 1 0.25000000 0.04075800 0.78865400 1
Pd Pd8 1 0.75000000 0.33425000 0.93304100 1
Pd Pd9 1 0.25000000 0.66575000 0.06695900 1
Pd Pd10 1 0.75000000 0.83425000 0.56695900 1
Pd Pd11 1 0.25000000 0.16575000 0.43304100 1
|
# generated using pymatgen
data_AlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12153900
_cell_length_b 5.48030200
_cell_length_c 7.85104800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPd2
_chemical_formula_sum 'Al4 Pd8'
_cell_volume 177.33380710
_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
Al Al0 1 0.75000000 0.30323600 0.39529000 1.0
Al Al1 1 0.25000000 0.69676400 0.60471000 1.0
Al Al2 1 0.75000000 0.80323600 0.10471000 1.0
Al Al3 1 0.25000000 0.19676400 0.89529000 1.0
Pd Pd4 1 0.75000000 0.95924200 0.78865400 1.0
Pd Pd5 1 0.25000000 0.04075800 0.21134600 1.0
Pd Pd6 1 0.75000000 0.45924200 0.71134600 1.0
Pd Pd7 1 0.25000000 0.54075800 0.28865400 1.0
Pd Pd8 1 0.75000000 0.83425000 0.43304100 1.0
Pd Pd9 1 0.25000000 0.16575000 0.56695900 1.0
Pd Pd10 1 0.75000000 0.33425000 0.06695900 1.0
Pd Pd11 1 0.25000000 0.66575000 0.93304100 1.0
|
[
[
3.0911542499999998,
4.401975857271999,
7.02896476392
],
[
1.03038475,
1.078326142728,
0.8220832360800001
],
[
3.09115425,
1.661824857272,
4.7476072360799995
],
[
1.0303847499999998,
3.818477142728,
3.10344076392
],
[
3.09115425,
2.516784851084,
2.2662364093920004
],
[
1.0303847499999998,
2.963517148916,
5.584811590608
],
[
3.0911542499999998,
5.256935851084,
1.6592875906080005
],
[
1.03038475,
0.223366148916,
6.191760409392
],
[
3.09115425,
1.8317909435,
7.325349676968
],
[
1.0303847499999998,
3.6485110565,
0.5256983230320003
],
[
3.0911542499999998,
4.571941943500001,
4.451222323032
],
[
1.03038475,
0.9083600565000001,
3.399825676968
]
] |
[
[
4.121539,
0,
2.5237147719554917e-16
],
[
-3.355717151330419e-16,
5.480302,
3.355717151330419e-16
],
[
0,
0,
7.851048
]
] |
[
13,
13,
13,
13,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.831161
| 0
| 0
| 62
| 62
|
[
"Al",
"Pd"
] |
mp-20050
|
mp-20050
|
InP3
|
# generated using pymatgen
data_InP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50761397
_cell_length_b 5.50761397
_cell_length_c 5.50761300
_cell_angle_alpha 86.14094129
_cell_angle_beta 86.14094129
_cell_angle_gamma 86.14093882
_symmetry_Int_Tables_number 1
_chemical_formula_structural InP3
_chemical_formula_sum 'In2 P6'
_cell_volume 165.97916335
_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 0.27437200 0.27437200 0.27437200 1
In In1 1 0.72562800 0.72562800 0.72562800 1
P P2 1 0.24267700 0.79813400 0.79813400 1
P P3 1 0.79813400 0.79813400 0.24267700 1
P P4 1 0.79813400 0.24267700 0.79813400 1
P P5 1 0.20186600 0.75732300 0.20186600 1
P P6 1 0.75732300 0.20186600 0.20186600 1
P P7 1 0.20186600 0.20186600 0.75732300 1
|
# generated using pymatgen
data_InP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52226976
_cell_length_b 7.52226976
_cell_length_c 10.16123268
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InP3
_chemical_formula_sum 'In6 P18'
_cell_volume 497.93750076
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.33333333 0.66666667 0.94103867 1.0
In In1 1 0.33333333 0.66666667 0.39229467 1.0
In In2 1 0.00000000 0.00000000 0.27437200 1.0
In In3 1 0.00000000 0.00000000 0.72562800 1.0
In In4 1 0.66666667 0.33333333 0.60770533 1.0
In In5 1 0.66666667 0.33333333 0.05896133 1.0
P P6 1 0.96302867 0.48151433 0.27964833 1.0
P P7 1 0.51848567 0.03697133 0.27964833 1.0
P P8 1 0.51848567 0.48151433 0.27964833 1.0
P P9 1 0.14818100 0.85181900 0.05368500 1.0
P P10 1 0.70363800 0.85181900 0.05368500 1.0
P P11 1 0.14818100 0.29636200 0.05368500 1.0
P P12 1 0.62969533 0.81484767 0.61298167 1.0
P P13 1 0.18515233 0.37030467 0.61298167 1.0
P P14 1 0.18515233 0.81484767 0.61298167 1.0
P P15 1 0.81484767 0.18515233 0.38701833 1.0
P P16 1 0.37030467 0.18515233 0.38701833 1.0
P P17 1 0.81484767 0.62969533 0.38701833 1.0
P P18 1 0.29636200 0.14818100 0.94631500 1.0
P P19 1 0.85181900 0.70363800 0.94631500 1.0
P P20 1 0.85181900 0.14818100 0.94631500 1.0
P P21 1 0.48151433 0.51848567 0.72035167 1.0
P P22 1 0.03697133 0.51848567 0.72035167 1.0
P P23 1 0.48151433 0.96302867 0.72035167 1.0
|
[
[
4.23885768306195,
3.9794817822838273,
4.534423192741145
],
[
1.6027825004231828,
1.5047081639197748,
1.7145407291873707
],
[
1.3717021857707867,
4.15330318262875,
1.4673476305848459
],
[
1.17922853727941,
1.1070714876803367,
4.320695545205022
],
[
4.231534820186134,
1.1070714876803367,
1.4673476305848459
],
[
1.6101053632989981,
4.377118458523265,
4.781616291343671
],
[
4.4699379977143465,
1.3308867635748522,
4.781616291343671
],
[
4.662411646205723,
4.377118458523265,
1.9282683767234943
]
] |
[
[
5.4951261446101585,
0,
0.3706754609642583
],
[
0.3465140388749748,
5.4841899462036015,
0.37067546096425835
],
[
0,
0,
5.507613
]
] |
[
49,
49,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.050135
| 0
| 0.052762
| 166
| 166
|
[
"In",
"P"
] |
mp-9172
|
mp-9172
|
Li4TiO4
|
# generated using pymatgen
data_Li4TiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47659759
_cell_length_b 5.47659759
_cell_length_c 6.20379800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 93.77648521
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4TiO4
_chemical_formula_sum 'Li8 Ti2 O8'
_cell_volume 185.66722700
_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 0.84045900 0.15954100 0.00000000 1
Li Li1 1 0.15954100 0.84045900 0.50000000 1
Li Li2 1 0.15954100 0.84045900 0.00000000 1
Li Li3 1 0.84045900 0.15954100 0.50000000 1
Li Li4 1 0.87648800 0.58395500 0.25000000 1
Li Li5 1 0.12351200 0.41604500 0.75000000 1
Li Li6 1 0.58395500 0.87648800 0.25000000 1
Li Li7 1 0.41604500 0.12351200 0.75000000 1
Ti Ti8 1 0.34012600 0.34012600 0.25000000 1
Ti Ti9 1 0.65987400 0.65987400 0.75000000 1
O O10 1 0.66426500 0.27000700 0.25000000 1
O O11 1 0.33573500 0.72999300 0.75000000 1
O O12 1 0.20294100 0.20294100 0.00297200 1
O O13 1 0.79705900 0.79705900 0.50297200 1
O O14 1 0.20294100 0.20294100 0.49702800 1
O O15 1 0.79705900 0.79705900 0.99702800 1
O O16 1 0.27000700 0.66426500 0.25000000 1
O O17 1 0.72999300 0.33573500 0.75000000 1
|
# generated using pymatgen
data_Li4TiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48567200
_cell_length_b 7.99607400
_cell_length_c 6.20379800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4TiO4
_chemical_formula_sum 'Li16 Ti4 O16'
_cell_volume 371.33445383
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.34045900 0.00000000 1.0
Li Li1 1 0.50000000 0.65954100 0.50000000 1.0
Li Li2 1 0.50000000 0.65954100 0.00000000 1.0
Li Li3 1 0.50000000 0.34045900 0.50000000 1.0
Li Li4 1 0.73022150 0.14626650 0.25000000 1.0
Li Li5 1 0.26977850 0.85373350 0.75000000 1.0
Li Li6 1 0.73022150 0.85373350 0.25000000 1.0
Li Li7 1 0.26977850 0.14626650 0.75000000 1.0
Li Li8 1 0.00000000 0.84045900 0.00000000 1.0
Li Li9 1 0.00000000 0.15954100 0.50000000 1.0
Li Li10 1 0.00000000 0.15954100 0.00000000 1.0
Li Li11 1 0.00000000 0.84045900 0.50000000 1.0
Li Li12 1 0.23022150 0.64626650 0.25000000 1.0
Li Li13 1 0.76977850 0.35373350 0.75000000 1.0
Li Li14 1 0.23022150 0.35373350 0.25000000 1.0
Li Li15 1 0.76977850 0.64626650 0.75000000 1.0
Ti Ti16 1 0.34012600 0.00000000 0.25000000 1.0
Ti Ti17 1 0.65987400 0.00000000 0.75000000 1.0
Ti Ti18 1 0.84012600 0.50000000 0.25000000 1.0
Ti Ti19 1 0.15987400 0.50000000 0.75000000 1.0
O O20 1 0.46713600 0.19712900 0.25000000 1.0
O O21 1 0.53286400 0.80287100 0.75000000 1.0
O O22 1 0.20294100 0.00000000 0.00297200 1.0
O O23 1 0.79705900 0.00000000 0.50297200 1.0
O O24 1 0.20294100 0.00000000 0.49702800 1.0
O O25 1 0.79705900 0.00000000 0.99702800 1.0
O O26 1 0.46713600 0.80287100 0.25000000 1.0
O O27 1 0.53286400 0.19712900 0.75000000 1.0
O O28 1 0.96713600 0.69712900 0.25000000 1.0
O O29 1 0.03286400 0.30287100 0.75000000 1.0
O O30 1 0.70294100 0.50000000 0.00297200 1.0
O O31 1 0.29705900 0.50000000 0.50297200 1.0
O O32 1 0.70294100 0.50000000 0.49702800 1.0
O O33 1 0.29705900 0.50000000 0.99702800 1.0
O O34 1 0.96713600 0.30287100 0.25000000 1.0
O O35 1 0.03286400 0.69712900 0.75000000 1.0
|
[
[
0.5705775864831844,
4.592861018217629,
3.353448854405805e-16
],
[
4.545307262475307,
0.8718445988530776,
3.1018990000000004
],
[
4.545307262475307,
0.8718445988530776,
3.353448854405805e-16
],
[
0.5705775864831844,
4.592861018217629,
3.1018990000000004
],
[
2.8819261566984595,
4.789748896895069,
4.6528485
],
[
2.233958692260031,
0.6749567201756369,
1.5509495000000002
],
[
4.5895320597690255,
3.191142168616524,
4.6528485
],
[
0.5263527891894654,
2.2735634484541816,
1.5509495000000002
],
[
1.7400454501368554,
1.8586884627117908,
4.6528485
],
[
3.375839398821635,
3.606017154358915,
1.5509495000000004
],
[
1.239110836555192,
3.6300126767234726,
4.6528485
],
[
3.876774012403299,
1.8346929403472334,
1.5509495000000004
],
[
1.0382227871324852,
1.1090128226339464,
6.185360312344001
],
[
4.077662061826005,
4.355692794436759,
3.0834613123440007
],
[
1.0382227871324852,
1.1090128226339464,
3.120336687656
],
[
4.077662061826005,
4.355692794436759,
0.018437687656000377
],
[
3.540517133050955,
1.4755087695484101,
4.6528485
],
[
1.5753677159075357,
3.989196847522296,
1.5509495000000004
]
] |
[
[
5.476597589999999,
0,
3.353448854405804e-16
],
[
-0.36071274104150874,
5.464705617070706,
3.3534488544058044e-16
],
[
0,
0,
6.203798
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.707545
| 4.5494
| 0
| 63
| 63
|
[
"Li",
"Ti",
"O"
] |
mp-1205788
|
mp-1205788
|
HoMgTl
|
# generated using pymatgen
data_HoMgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51998384
_cell_length_b 7.51998384
_cell_length_c 4.68555400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999863
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMgTl
_chemical_formula_sum 'Ho3 Mg3 Tl3'
_cell_volume 229.46972766
_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
Ho Ho0 1 0.57178200 0.00000000 0.00000000 1
Ho Ho1 1 0.00000000 0.57178200 0.00000000 1
Ho Ho2 1 0.42821800 0.42821800 0.00000000 1
Mg Mg3 1 0.24417300 0.00000000 0.50000000 1
Mg Mg4 1 0.00000000 0.24417300 0.50000000 1
Mg Mg5 1 0.75582700 0.75582700 0.50000000 1
Tl Tl6 1 0.33333300 0.66666700 0.50000000 1
Tl Tl7 1 0.66666700 0.33333300 0.50000000 1
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_HoMgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51998384
_cell_length_b 7.51998384
_cell_length_c 4.68555400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMgTl
_chemical_formula_sum 'Ho3 Mg3 Tl3'
_cell_volume 229.46972423
_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
Ho Ho0 1 0.57178200 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.57178200 0.00000000 1.0
Ho Ho2 1 0.42821800 0.42821800 0.00000000 1.0
Mg Mg3 1 0.24417300 0.00000000 0.50000000 1.0
Mg Mg4 1 0.00000000 0.24417300 0.50000000 1.0
Mg Mg5 1 0.75582700 0.75582700 0.50000000 1.0
Tl Tl6 1 0.33333333 0.66666667 0.50000000 1.0
Tl Tl7 1 0.66666667 0.33333333 0.50000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.0676991774678939e-15,
2.7887684966111297,
1.610096153316287
],
[
4.685554000000002,
6.512497131393658,
0.5397993242824947
],
[
1.4256550894426373e-15,
3.7237286347825287,
5.3700880509604465
],
[
2.3427770000000017,
4.922321169329875,
2.841903295220168
],
[
2.3427770000000026,
6.512497131393658,
-1.9238150615560659
],
[
2.3427770000000003,
1.5901759620637836,
6.601895294895126
],
[
2.3427770000000017,
4.341664754262439,
-1.0381359060396248e-7
],
[
2.3427770000000008,
2.1708323771312203,
3.7599918680932047
],
[
0,
0,
0
]
] |
[
[
4.685554,
0,
2.8690743541660383e-16
],
[
2.493354266910531e-15,
6.512497131393658,
-3.759992075720386
],
[
0,
0,
7.51998384
]
] |
[
67,
67,
67,
12,
12,
12,
81,
81,
81
] |
[
1,
1,
1
] | -0.31185
| 0
| 0
| 189
| 189
|
[
"Ho",
"Mg",
"Tl"
] |
mp-1205336
|
mp-1205336
|
BaMnO3
|
# generated using pymatgen
data_BaMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93206800
_cell_length_b 5.80473285
_cell_length_c 10.05227633
_cell_angle_alpha 90.00022694
_cell_angle_beta 89.99999430
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMnO3
_chemical_formula_sum 'Ba4 Mn4 O12'
_cell_volume 287.79000784
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.26780000 0.00000300 0.33332600 1
Ba Ba1 1 0.26779900 0.50000300 0.83332600 1
Ba Ba2 1 0.76780200 0.49999700 0.16667500 1
Ba Ba3 1 0.76780000 0.99999700 0.66667300 1
Mn Mn4 1 0.53359300 0.49999900 0.50000100 1
Mn Mn5 1 0.03359700 0.00000200 0.99999800 1
Mn Mn6 1 0.53357400 0.99999900 0.00000300 1
Mn Mn7 1 0.03358000 0.50000200 0.49999700 1
O O8 1 0.28420200 0.49999700 0.35146200 1
O O9 1 0.28421000 0.99999700 0.85146100 1
O O10 1 0.28420800 0.77721100 0.07427700 1
O O11 1 0.28420300 0.27720800 0.57427900 1
O O12 1 0.28421000 0.22278700 0.07427800 1
O O13 1 0.28420500 0.72279000 0.57428000 1
O O14 1 0.78420000 0.00000300 0.14853900 1
O O15 1 0.78420700 0.50000300 0.64853900 1
O O16 1 0.78420700 0.72278900 0.42572300 1
O O17 1 0.78420000 0.22279300 0.92572100 1
O O18 1 0.78420900 0.27721300 0.42572200 1
O O19 1 0.78420200 0.77720900 0.92571900 1
|
# generated using pymatgen
data_BaMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80394656
_cell_length_b 5.80394656
_cell_length_c 4.93206800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMnO3
_chemical_formula_sum 'Ba2 Mn2 O6'
_cell_volume 143.88201061
_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 0.33333333 0.66666667 0.73220050 1.0
Ba Ba1 1 0.66666667 0.33333333 0.23220050 1.0
Mn Mn2 1 0.00000000 0.00000000 0.46641650 1.0
Mn Mn3 1 0.00000000 0.00000000 0.96641650 1.0
O O4 1 0.85145825 0.14854175 0.71579400 1.0
O O5 1 0.85145825 0.70291650 0.71579400 1.0
O O6 1 0.29708350 0.14854175 0.71579400 1.0
O O7 1 0.14854175 0.85145825 0.21579400 1.0
O O8 1 0.14854175 0.29708350 0.21579400 1.0
O O9 1 0.70291650 0.85145825 0.21579400 1.0
|
[
[
1.320807810399993,
0.0000174141985498634,
3.3507589079966285
],
[
1.320802878333137,
2.902383839175783,
8.376811860464404
],
[
3.786851674537124,
2.9023490107786833,
1.6754520382633493
],
[
3.786841810402268,
5.8047154357559165,
6.701494938454304
],
[
2.6317169603251296,
2.9023606202443832,
5.026136983273793
],
[
0.16570268859599915,
0.000011609465699908932,
10.052256241886084
],
[
2.6316232510342736,
5.804727045221616,
0.000007426978483137032
],
[
0.16561884344114286,
2.9023780344429326,
5.026096528762766
],
[
1.4017035897371366,
2.9023490107786833,
3.5329817871715417
],
[
1.4017430462822804,
5.8047154357559165,
8.55909840406049
],
[
1.4017331821457708,
4.5115022230459605,
0.7466351990286064
],
[
1.4017085218046268,
1.6091183838701777,
5.772804964486435
],
[
1.4017430462805025,
1.2932190174428058,
0.7466579984436099
],
[
1.401718385941646,
4.195602856618589,
5.772804772086195
],
[
3.86772772559998,
0.0000174141985498634,
1.4931554584890208
],
[
3.8677622500771234,
2.902383839175783,
6.519282127653808
],
[
3.867762250077633,
4.195597051885739,
4.279469002684711
],
[
3.86772772560049,
1.2932538458399054,
9.305598558875296
],
[
3.8677721142126145,
1.6091474075344274,
4.279469194948963
],
[
3.8677375897377573,
4.5114906135802615,
9.305565707369858
]
] |
[
[
4.932067999999974,
0,
4.906607062427152e-7
],
[
2.2874591245699654e-12,
5.804732849954466,
-0.000022991677294213014
],
[
0,
0,
10.05227633
]
] |
[
56,
56,
56,
56,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.482319
| 1.8948
| 0
| 186
| 186
|
[
"Ba",
"Mn",
"O"
] |
mp-1224090
|
mp-1224090
|
HoAlCo
|
# generated using pymatgen
data_HoAlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31672254
_cell_length_b 5.31673846
_cell_length_c 8.38055700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.90670872
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlCo
_chemical_formula_sum 'Ho4 Al4 Co4'
_cell_volume 207.00875431
_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
Ho Ho0 1 0.33345300 0.33345200 0.54694900 1
Ho Ho1 1 0.67066500 0.67067200 0.42432000 1
Ho Ho2 1 0.67066500 0.67067200 0.07568000 1
Ho Ho3 1 0.33345300 0.33345200 0.95305100 1
Al Al4 1 0.99545600 0.99547500 0.47974600 1
Al Al5 1 0.99545600 0.99547500 0.02025400 1
Al Al6 1 0.83386200 0.33976500 0.75000000 1
Al Al7 1 0.33975900 0.83385600 0.75000000 1
Co Co8 1 0.83237800 0.83237800 0.75000000 1
Co Co9 1 0.17170800 0.65054300 0.25000000 1
Co Co10 1 0.65057200 0.17169000 0.25000000 1
Co Co11 1 0.17257400 0.17257200 0.25000000 1
|
# generated using pymatgen
data_HoAlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38942855
_cell_length_b 9.16649075
_cell_length_c 8.38055700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlCo
_chemical_formula_sum 'Ho8 Al8 Co8'
_cell_volume 414.01750873
_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
Ho Ho0 1 0.50000000 0.83345200 0.29694900 1.0
Ho Ho1 1 0.50000000 0.17066800 0.17432000 1.0
Ho Ho2 1 0.50000000 0.17066800 0.82568000 1.0
Ho Ho3 1 0.50000000 0.83345200 0.70305100 1.0
Ho Ho4 1 0.00000000 0.33345200 0.29694900 1.0
Ho Ho5 1 0.00000000 0.67066800 0.17432000 1.0
Ho Ho6 1 0.00000000 0.67066800 0.82568000 1.0
Ho Ho7 1 0.00000000 0.33345200 0.70305100 1.0
Al Al8 1 0.50000000 0.49546500 0.22974600 1.0
Al Al9 1 0.50000000 0.49546500 0.77025400 1.0
Al Al10 1 0.74704800 0.08681300 0.50000000 1.0
Al Al11 1 0.25295200 0.08681300 0.50000000 1.0
Al Al12 1 0.00000000 0.99546500 0.22974600 1.0
Al Al13 1 0.00000000 0.99546500 0.77025400 1.0
Al Al14 1 0.24704800 0.58681300 0.50000000 1.0
Al Al15 1 0.75295200 0.58681300 0.50000000 1.0
Co Co16 1 0.50000000 0.33237750 0.50000000 1.0
Co Co17 1 0.26058200 0.91112500 0.00000000 1.0
Co Co18 1 0.73941800 0.91112500 0.00000000 1.0
Co Co19 1 0.50000000 0.67257250 0.00000000 1.0
Co Co20 1 0.00000000 0.83237750 0.50000000 1.0
Co Co21 1 0.76058200 0.41112500 0.00000000 1.0
Co Co22 1 0.23941800 0.41112500 0.00000000 1.0
Co Co23 1 0.00000000 0.17257250 0.00000000 1.0
|
[
[
0.04974222385394678,
3.096715506489396,
4.583737270593001
],
[
2.7144018694060765,
1.5300598477371974,
3.55603794624
],
[
2.7144018694060765,
1.5300598477371974,
0.6342405537600004
],
[
0.04974222385394678,
3.096715506489396,
7.987098229407
],
[
5.2809332227512344,
0.021111002317147614,
4.020538698522
],
[
5.2809332227512344,
0.021111002317147614,
0.16973980147800033
],
[
1.3769472822820263,
0.7718617304063113,
6.28541775
],
[
2.7265614749490648,
3.0674184156857134,
6.285417750000001
],
[
3.9922053784724563,
0.7787562566912246,
6.28541775
],
[
1.3174944138982345,
3.848167766565771,
2.0951392500000003
],
[
0.009501332471076585,
1.6234100611083337,
2.09513925
],
[
-1.2215136305410839,
3.8441444109305043,
2.0951392500000003
]
] |
[
[
5.31673846,
0,
3.255563368471314e-16
],
[
-2.5851663110177876,
4.645907200076508,
3.255553620282793e-16
],
[
0,
0,
8.380557
]
] |
[
67,
67,
67,
67,
13,
13,
13,
13,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.3854
| 0
| 0.046237
| 38
| 38
|
[
"Al",
"Co",
"Ho"
] |
mp-1217311
|
mp-1217311
|
ThUS2
|
# generated using pymatgen
data_ThUS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07396962
_cell_length_b 7.07396962
_cell_length_c 7.07396993
_cell_angle_alpha 31.84460705
_cell_angle_beta 31.84460705
_cell_angle_gamma 31.84460074
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThUS2
_chemical_formula_sum 'Th1 U1 S2'
_cell_volume 87.53385058
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
U U1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.24567100 0.24567100 0.24567100 1
S S3 1 0.75432900 0.75432900 0.75432900 1
|
# generated using pymatgen
data_ThUS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88125442
_cell_length_b 3.88125442
_cell_length_c 20.12900937
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThUS2
_chemical_formula_sum 'Th3 U3 S6'
_cell_volume 262.60153309
_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
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.66666667 0.33333333 0.33333333 1.0
Th Th2 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
S S6 1 0.33333333 0.66666667 0.91233767 1.0
S S7 1 0.00000000 0.00000000 0.75432900 1.0
S S8 1 0.00000000 0.00000000 0.24567100 1.0
S S9 1 0.66666667 0.33333333 0.08766233 1.0
S S10 1 0.66666667 0.33333333 0.57900433 1.0
S S11 1 0.33333333 0.66666667 0.42099567 1.0
|
[
[
0,
0,
0
],
[
2.723323862983688,
1.6576796343468378,
4.6017437655479885
],
[
1.3380833934861311,
0.8144876268992439,
2.3835228485597595
],
[
4.108564332481245,
2.5008716417944314,
6.819964682536215
]
] |
[
[
3.732348829671876,
0,
1.0647588005479882
],
[
1.714298896295499,
3.315359268693675,
1.0647588005479882
],
[
0,
0,
7.07396993
]
] |
[
90,
92,
16,
16
] |
[
1,
1,
1
] | -1.848045
| 0
| 0.01169
| 166
| 166
|
[
"S",
"Th",
"U"
] |
mp-1018063
|
mp-1018063
|
ErH3
|
# generated using pymatgen
data_ErH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60094128
_cell_length_b 3.60094128
_cell_length_c 3.60094128
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErH3
_chemical_formula_sum 'Er1 H3'
_cell_volume 33.01665880
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.75000000 0.75000000 0.75000000 1
H H2 1 0.25000000 0.25000000 0.25000000 1
H H3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ErH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09250000
_cell_length_b 5.09250000
_cell_length_c 5.09250000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErH3
_chemical_formula_sum 'Er4 H12'
_cell_volume 132.06663485
_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 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.50000000 1.0
Er Er2 1 0.50000000 0.00000000 0.50000000 1.0
Er Er3 1 0.50000000 0.50000000 0.00000000 1.0
H H4 1 0.75000000 0.25000000 0.25000000 1.0
H H5 1 0.75000000 0.25000000 0.75000000 1.0
H H6 1 0.00000000 0.50000000 0.00000000 1.0
H H7 1 0.75000000 0.75000000 0.75000000 1.0
H H8 1 0.75000000 0.75000000 0.25000000 1.0
H H9 1 0.00000000 0.00000000 0.50000000 1.0
H H10 1 0.25000000 0.25000000 0.75000000 1.0
H H11 1 0.25000000 0.25000000 0.25000000 1.0
H H12 1 0.50000000 0.50000000 0.50000000 1.0
H H13 1 0.25000000 0.75000000 0.25000000 1.0
H H14 1 0.25000000 0.75000000 0.75000000 1.0
H H15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.0395022086720178,
0.7350390608103777,
1.8004706400000006
],
[
3.1185066260160528,
2.205117182431132,
5.401411919999998
],
[
2.079004417344035,
1.4700781216207548,
3.600941279999999
]
] |
[
[
3.118506626016053,
0,
1.8004706399999995
],
[
1.0395022086720171,
2.9401562432415096,
1.8004706399999992
],
[
0,
0,
3.6009412799999994
]
] |
[
68,
1,
1,
1
] |
[
1,
1,
1
] | -0.657755
| 0
| 0.077274
| 225
| 225
|
[
"Er",
"H"
] |
mp-1106048
|
mp-1106048
|
Ce(BRh)4
|
# generated using pymatgen
data_Ce(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35170600
_cell_length_b 5.35170600
_cell_length_c 7.50748400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(BRh)4
_chemical_formula_sum 'Ce2 B8 Rh8'
_cell_volume 215.02002575
_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 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.83267200 0.50000000 0.15120500 1
B B3 1 0.16732800 0.50000000 0.15120500 1
B B4 1 0.00000000 0.33267200 0.65120500 1
B B5 1 0.00000000 0.66732800 0.65120500 1
B B6 1 0.66732800 0.00000000 0.34879500 1
B B7 1 0.33267200 0.00000000 0.34879500 1
B B8 1 0.50000000 0.16732800 0.84879500 1
B B9 1 0.50000000 0.83267200 0.84879500 1
Rh Rh10 1 0.24889600 0.50000000 0.85506400 1
Rh Rh11 1 0.75110400 0.50000000 0.85506400 1
Rh Rh12 1 0.00000000 0.74889600 0.35506400 1
Rh Rh13 1 0.00000000 0.25110400 0.35506400 1
Rh Rh14 1 0.25110400 0.00000000 0.64493600 1
Rh Rh15 1 0.74889600 0.00000000 0.64493600 1
Rh Rh16 1 0.50000000 0.75110400 0.14493600 1
Rh Rh17 1 0.50000000 0.24889600 0.14493600 1
|
# generated using pymatgen
data_Ce(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35170600
_cell_length_b 5.35170600
_cell_length_c 7.50748400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(BRh)4
_chemical_formula_sum 'Ce2 B8 Rh8'
_cell_volume 215.02002575
_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 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
B B2 1 0.83267200 0.50000000 0.15120500 1.0
B B3 1 0.16732800 0.50000000 0.15120500 1.0
B B4 1 0.00000000 0.33267200 0.65120500 1.0
B B5 1 0.00000000 0.66732800 0.65120500 1.0
B B6 1 0.66732800 0.00000000 0.34879500 1.0
B B7 1 0.33267200 0.00000000 0.34879500 1.0
B B8 1 0.50000000 0.16732800 0.84879500 1.0
B B9 1 0.50000000 0.83267200 0.84879500 1.0
Rh Rh10 1 0.24889600 0.50000000 0.85506400 1.0
Rh Rh11 1 0.75110400 0.50000000 0.85506400 1.0
Rh Rh12 1 0.00000000 0.74889600 0.35506400 1.0
Rh Rh13 1 0.00000000 0.25110400 0.35506400 1.0
Rh Rh14 1 0.25110400 0.00000000 0.64493600 1.0
Rh Rh15 1 0.74889600 0.00000000 0.64493600 1.0
Rh Rh16 1 0.50000000 0.75110400 0.14493600 1.0
Rh Rh17 1 0.50000000 0.24889600 0.14493600 1.0
|
[
[
0,
0,
0
],
[
2.675853,
2.675853,
3.7537420000000004
],
[
4.456215738432,
2.675853,
1.1351691182200006
],
[
0.8954902615679999,
2.675853,
1.1351691182200003
],
[
-1.0901577644709827e-16,
1.7803627384320002,
4.88891111822
],
[
-2.18681704696786e-16,
3.5713432615680003,
4.88891111822
],
[
3.5713432615680003,
0,
2.6185728817800005
],
[
1.7803627384320002,
0,
2.61857288178
],
[
2.675853,
0.895490261568,
6.3723148817799995
],
[
2.6758529999999996,
4.456215738432,
6.37231488178
],
[
1.3320182165759997,
2.675853,
6.419379298976001
],
[
4.019687783424,
2.675853,
6.419379298976001
],
[
-2.4541133283873035e-16,
4.007871216576,
2.665637298976
],
[
-8.228614830515391e-17,
1.343834783424,
2.6656372989759998
],
[
1.343834783424,
0,
4.841846701024
],
[
4.007871216576,
0,
4.841846701024
],
[
2.6758529999999996,
4.019687783424,
1.0881047010240004
],
[
2.675853,
1.332018216576,
1.0881047010240004
]
] |
[
[
5.351706,
0,
3.2769748114388425e-16
],
[
-3.2769748114388425e-16,
5.351706,
3.2769748114388425e-16
],
[
0,
0,
7.507484
]
] |
[
58,
58,
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.555308
| 0
| 0.023992
| 137
| 137
|
[
"B",
"Ce",
"Rh"
] |
mp-9983
|
mp-9983
|
Ta2Se3
|
# generated using pymatgen
data_Ta2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42736400
_cell_length_b 6.62862800
_cell_length_c 9.31089172
_cell_angle_alpha 75.60440663
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Se3
_chemical_formula_sum 'Ta4 Se6'
_cell_volume 204.88994378
_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
Ta Ta0 1 0.25000000 0.88633500 0.63494300 1
Ta Ta1 1 0.75000000 0.11366500 0.36505700 1
Ta Ta2 1 0.25000000 0.67819700 0.00080000 1
Ta Ta3 1 0.75000000 0.32180300 0.99920000 1
Se Se4 1 0.25000000 0.27219100 0.51308600 1
Se Se5 1 0.75000000 0.72780900 0.48691400 1
Se Se6 1 0.25000000 0.02774300 0.15726900 1
Se Se7 1 0.75000000 0.97225700 0.84273100 1
Se Se8 1 0.75000000 0.52349000 0.20562200 1
Se Se9 1 0.25000000 0.47651000 0.79437800 1
|
# generated using pymatgen
data_Ta2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62862800
_cell_length_b 3.42736400
_cell_length_c 9.31089172
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.39559337
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Se3
_chemical_formula_sum 'Ta4 Se6'
_cell_volume 204.88994369
_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
Ta Ta0 1 0.88633500 0.25000000 0.36505700 1.0
Ta Ta1 1 0.11366500 0.75000000 0.63494300 1.0
Ta Ta2 1 0.67819700 0.25000000 0.99920000 1.0
Ta Ta3 1 0.32180300 0.75000000 0.00080000 1.0
Se Se4 1 0.27219100 0.25000000 0.48691400 1.0
Se Se5 1 0.72780900 0.75000000 0.51308600 1.0
Se Se6 1 0.02774300 0.25000000 0.84273100 1.0
Se Se7 1 0.97225700 0.75000000 0.15726900 1.0
Se Se8 1 0.52349000 0.75000000 0.79437800 1.0
Se Se9 1 0.47651000 0.25000000 0.20562200 1.0
|
[
[
2.5705229999999997,
0.7297866130267013,
5.724567993796
],
[
0.8568409999999996,
5.690717614542922,
1.9383447742314366
],
[
2.5705229999999997,
2.066137521944587,
-0.5228758573056272
],
[
0.8568409999999997,
4.3543667056250355,
8.185788625333062
],
[
2.5705229999999992,
4.672900761363219,
3.57787427599172
],
[
0.8568410000000002,
1.747603466206403,
4.085038492035715
],
[
2.5705229999999992,
6.242380178784159,
-0.1379444419953105
],
[
0.8568410000000003,
0.1781240487854638,
7.800857210022747
],
[
0.8568409999999994,
3.059434469479201,
1.129245726845393
],
[
2.5705229999999997,
3.361069758090422,
6.533667041182043
]
] |
[
[
3.427364,
0,
2.0986551760564345e-16
],
[
-3.931424975602594e-16,
6.420504227569623,
-1.6479789519725656
],
[
0,
0,
9.31089172
]
] |
[
73,
73,
73,
73,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.014643
| 0
| 0.012498
| 11
| 11
|
[
"Ta",
"Se"
] |
mp-1095109
|
mp-1095109
|
Ba2BiIrO6
|
# generated using pymatgen
data_Ba2BiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07830403
_cell_length_b 6.07830403
_cell_length_c 6.07830403
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2BiIrO6
_chemical_formula_sum 'Ba2 Bi1 Ir1 O6'
_cell_volume 158.79333155
_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 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73207000 0.73207000 0.26793000 1
O O5 1 0.26793000 0.73207000 0.26793000 1
O O6 1 0.73207000 0.26793000 0.26793000 1
O O7 1 0.26793000 0.26793000 0.73207000 1
O O8 1 0.73207000 0.26793000 0.73207000 1
O O9 1 0.26793000 0.73207000 0.73207000 1
|
# generated using pymatgen
data_Ba2BiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59602000
_cell_length_b 8.59602000
_cell_length_c 8.59602000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2BiIrO6
_chemical_formula_sum 'Ba8 Bi4 Ir4 O24'
_cell_volume 635.17332521
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Bi Bi8 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi9 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi10 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi11 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.73207000 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.76793000 1.0
O O18 1 0.00000000 0.26793000 0.00000000 1.0
O O19 1 0.76793000 0.50000000 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.23207000 1.0
O O21 1 0.00000000 0.73207000 0.00000000 1.0
O O22 1 0.73207000 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.26793000 1.0
O O24 1 0.00000000 0.76793000 0.50000000 1.0
O O25 1 0.76793000 0.00000000 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.73207000 1.0
O O27 1 0.00000000 0.23207000 0.50000000 1.0
O O28 1 0.23207000 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.26793000 1.0
O O30 1 0.50000000 0.26793000 0.50000000 1.0
O O31 1 0.26793000 0.50000000 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.73207000 1.0
O O33 1 0.50000000 0.73207000 0.50000000 1.0
O O34 1 0.23207000 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.76793000 1.0
O O36 1 0.50000000 0.76793000 0.00000000 1.0
O O37 1 0.26793000 0.00000000 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.23207000 1.0
O O39 1 0.50000000 0.23207000 0.00000000 1.0
|
[
[
1.754655233968444,
1.2407286145835554,
3.039152015
],
[
5.263965701905331,
3.7221858437506627,
9.117456044999997
],
[
0,
0,
0
],
[
3.5093104679368876,
2.4814572291671086,
6.078304029999998
],
[
5.138121828525115,
3.6332007875127315,
6.078304029999998
],
[
2.6949047876427747,
3.6332007875127315,
7.488896046242099
],
[
2.6949047876427747,
3.6332007875127315,
4.6677120137579
],
[
1.8804991073486605,
1.329713670821487,
6.078304029999999
],
[
4.323716148231,
1.329713670821487,
4.667712013757899
],
[
4.323716148231,
1.329713670821487,
7.488896046242098
]
] |
[
[
5.26396570190533,
0,
3.0391520149999987
],
[
1.7546552339684447,
4.962914458334217,
3.0391520149999987
],
[
0,
0,
6.078304029999999
]
] |
[
56,
56,
83,
77,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.121005
| 0
| 0.017216
| 225
| 225
|
[
"Ba",
"Bi",
"Ir",
"O"
] |
mp-4519
|
mp-4519
|
KPrO2
|
# generated using pymatgen
data_KPrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67394131
_cell_length_b 6.67394131
_cell_length_c 6.67394186
_cell_angle_alpha 32.00269389
_cell_angle_beta 32.00269389
_cell_angle_gamma 32.00268757
_symmetry_Int_Tables_number 1
_chemical_formula_structural KPrO2
_chemical_formula_sum 'K1 Pr1 O2'
_cell_volume 74.18022818
_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 0.00000000 0.00000000 0.00000000 1
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.76923000 0.76923000 0.76923000 1
O O3 1 0.23077000 0.23077000 0.23077000 1
|
# generated using pymatgen
data_KPrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67947643
_cell_length_b 3.67947643
_cell_length_c 18.98045869
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KPrO2
_chemical_formula_sum 'K3 Pr3 O6'
_cell_volume 222.54066680
_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
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.66666667 0.33333333 0.33333333 1.0
K K2 1 0.33333333 0.66666667 0.66666667 1.0
Pr Pr3 1 0.66666667 0.33333333 0.83333333 1.0
Pr Pr4 1 0.33333333 0.66666667 0.16666667 1.0
Pr Pr5 1 1.00000000 1.00000000 0.50000000 1.0
O O6 1 0.00000000 0.00000000 0.76923000 1.0
O O7 1 0.33333333 0.66666667 0.89743667 1.0
O O8 1 0.66666667 0.33333333 0.10256333 1.0
O O9 1 0.00000000 0.00000000 0.23077000 1.0
O O10 1 0.33333333 0.66666667 0.43589667 1.0
O O11 1 0.66666667 0.33333333 0.56410333 1.0
|
[
[
0,
0,
0
],
[
2.5799707059419252,
1.5712705924297286,
4.351255858011675
],
[
3.969181732263414,
2.4173369556294397,
6.180873479445441
],
[
1.1907596796204363,
0.7252042292300169,
2.5216382365779095
]
] |
[
[
3.536916173946028,
0,
1.0142849280116748
],
[
1.6230252379378227,
3.1425411848594575,
1.0142849280116748
],
[
0,
0,
6.67394186
]
] |
[
19,
59,
8,
8
] |
[
1,
1,
1
] | -2.922565
| 3.7022
| 0
| 166
| 166
|
[
"K",
"Pr",
"O"
] |
mp-1027537
|
mp-1027537
|
Mo3W(SeS3)2
|
# generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22390557
_cell_length_b 3.22390557
_cell_length_c 36.41592000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999120
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(SeS3)2
_chemical_formula_sum 'Mo3 W1 Se2 S6'
_cell_volume 327.78311791
_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
Mo Mo0 1 0.33333300 0.66666700 0.09391100 1
Mo Mo1 1 0.33333300 0.66666700 0.46965100 1
Mo Mo2 1 0.66666700 0.33333300 0.28180600 1
W W3 1 0.66666700 0.33333300 0.65752400 1
Se Se4 1 0.33333300 0.66666700 0.32880500 1
Se Se5 1 0.33333300 0.66666700 0.23477700 1
S S6 1 0.33333300 0.66666700 0.70045800 1
S S7 1 0.66666700 0.33333300 0.05117400 1
S S8 1 0.66666700 0.33333300 0.42698600 1
S S9 1 0.66666700 0.33333300 0.13663800 1
S S10 1 0.66666700 0.33333300 0.51238900 1
S S11 1 0.33333300 0.66666700 0.61462700 1
|
# generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22390557
_cell_length_b 3.22390557
_cell_length_c 36.41592000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(SeS3)2
_chemical_formula_sum 'Mo3 W1 Se2 S6'
_cell_volume 327.78308863
_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
Mo Mo0 1 0.33333333 0.66666667 0.09391100 1.0
Mo Mo1 1 0.33333333 0.66666667 0.46965100 1.0
Mo Mo2 1 0.66666667 0.33333333 0.28180600 1.0
W W3 1 0.66666667 0.33333333 0.65752400 1.0
Se Se4 1 0.33333333 0.66666667 0.32880500 1.0
Se Se5 1 0.33333333 0.66666667 0.23477700 1.0
S S6 1 0.33333333 0.66666667 0.70045800 1.0
S S7 1 0.66666667 0.33333333 0.05117400 1.0
S S8 1 0.66666667 0.33333333 0.42698600 1.0
S S9 1 0.66666667 0.33333333 0.13663800 1.0
S S10 1 0.66666667 0.33333333 0.51238900 1.0
S S11 1 0.33333333 0.66666667 0.61462700 1.0
|
[
[
1.6119529994089843,
0.9306613330776848,
32.99606453688
],
[
1.6119529994089843,
0.9306613330776848,
19.313146756080002
],
[
-4.529362066215193e-17,
1.8613226661553703,
26.153695248480002
],
[
-4.529362066215193e-17,
1.8613226661553703,
12.47157861792
],
[
1.6119529994089843,
0.9306613330776848,
24.4421834244
],
[
1.6119529994089843,
0.9306613330776848,
27.86629955016
],
[
1.6119529994089843,
0.9306613330776848,
10.90809750864
],
[
-4.529362066215193e-17,
1.8613226661553703,
34.552371709919996
],
[
-4.529362066215193e-17,
1.8613226661553703,
20.86683198288
],
[
-4.529362066215193e-17,
1.8613226661553703,
31.44012152304
],
[
-4.529362066215193e-17,
1.8613226661553703,
17.75680316712
],
[
1.6119529994089843,
0.9306613330776848,
14.033712338159999
]
] |
[
[
3.2239059988179677,
0,
9.132582419331929e-16
],
[
-1.611952999408984,
2.791983999233055,
1.9740728185269115e-16
],
[
0,
0,
36.41592
]
] |
[
42,
42,
42,
74,
34,
34,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.125079
| 0.8295
| 0.033688
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-1221046
|
mp-1221046
|
NaPuF4
|
# generated using pymatgen
data_NaPuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20969400
_cell_length_b 7.21228911
_cell_length_c 7.23916581
_cell_angle_alpha 95.95197256
_cell_angle_beta 115.17341239
_cell_angle_gamma 115.41074540
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPuF4
_chemical_formula_sum 'Na3 Pu3 F12'
_cell_volume 248.25835363
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.80297300 0.13940400 0.49199400 1
Na Na1 1 0.32076400 0.65748500 0.96733000 1
Na Na2 1 0.20821100 0.87845800 0.54162900 1
Pu Pu3 1 0.99640500 0.99345500 0.99866400 1
Pu Pu4 1 0.49686800 0.50060900 0.49580700 1
Pu Pu5 1 0.73256900 0.39479300 0.06728600 1
F F6 1 0.24432900 0.65312800 0.28581900 1
F F7 1 0.79978900 0.19868900 0.82953600 1
F F8 1 0.85593300 0.49105400 0.45033000 1
F F9 1 0.40108800 0.02499700 0.00407600 1
F F10 1 0.35124600 0.32374700 0.71943100 1
F F11 1 0.80489500 0.76259900 0.16988400 1
F F12 1 0.37647700 0.12413700 0.37457300 1
F F13 1 0.89497900 0.62002200 0.86745300 1
F F14 1 0.98545900 0.22857600 0.26336100 1
F F15 1 0.49884500 0.75180500 0.74509600 1
F F16 1 0.87131600 0.87735100 0.61894700 1
F F17 1 0.35785500 0.37968800 0.10878500 1
|
# generated using pymatgen
data_NaPuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20969400
_cell_length_b 7.21228911
_cell_length_c 7.23916581
_cell_angle_alpha 95.95197256
_cell_angle_beta 115.17341239
_cell_angle_gamma 115.41074540
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPuF4
_chemical_formula_sum 'Na3 Pu3 F12'
_cell_volume 248.25835346
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.80297300 0.13940400 0.49199400 1.0
Na Na1 1 0.32076400 0.65748500 0.96733000 1.0
Na Na2 1 0.20821100 0.87845800 0.54162900 1.0
Pu Pu3 1 0.99640500 0.99345500 0.99866400 1.0
Pu Pu4 1 0.49686800 0.50060900 0.49580700 1.0
Pu Pu5 1 0.73256900 0.39479300 0.06728600 1.0
F F6 1 0.24432900 0.65312800 0.28581900 1.0
F F7 1 0.79978900 0.19868900 0.82953600 1.0
F F8 1 0.85593300 0.49105400 0.45033000 1.0
F F9 1 0.40108800 0.02499700 0.00407600 1.0
F F10 1 0.35124600 0.32374700 0.71943100 1.0
F F11 1 0.80489500 0.76259900 0.16988400 1.0
F F12 1 0.37647700 0.12413700 0.37457300 1.0
F F13 1 0.89497900 0.62002200 0.86745300 1.0
F F14 1 0.98545900 0.22857600 0.26336100 1.0
F F15 1 0.49884500 0.75180500 0.74509600 1.0
F F16 1 0.87131600 0.87735100 0.61894700 1.0
F F17 1 0.35785500 0.37968800 0.10878500 1.0
|
[
[
3.986941278709168,
0.850667870143292,
1.336435180637592
],
[
-0.6767750917595917,
4.012089786528093,
5.66369404311675
],
[
-2.1426269018176813,
5.360506125149465,
2.714005388319921
],
[
1.8532988543247684,
6.0622381634185825,
3.8546565332031375
],
[
0.9045120933504335,
3.054804681390514,
1.9024322071402178
],
[
2.6281773618728312,
2.4090967293440695,
-1.7431342337148354
],
[
-1.0899033875633601,
3.985502601725546,
0.9352731151033321
],
[
3.7454774872226575,
1.212435428329894,
3.7440298769251066
],
[
2.958463520809489,
2.9964983810030135,
0.6319457427415804
],
[
2.159818339823061,
0.15253611625184263,
-1.0486022331664782
],
[
0.7530924535967565,
1.9755614685036322,
4.03819328988356
],
[
1.6476091102690946,
4.653514010382803,
-1.4665222437259378
],
[
1.6476390239646788,
0.7575059352384281,
1.6243487837405652
],
[
2.691547282998047,
3.7834839328999466,
3.4519819235343263
],
[
4.676222030363034,
1.3948111896780087,
-0.8673763543317463
],
[
-0.031663759167985396,
4.587647112802197,
3.513991014126716
],
[
1.5881483568798018,
5.353751015308652,
1.5230577110045826
],
[
0.5792751662497679,
2.316923347098837,
-0.44166802047316617
]
] |
[
[
5.6199254200578075,
0,
-2.6413515189432983
],
[
-3.7711048148611974,
6.1021769113030615,
-0.7478767443336691
],
[
0,
0,
7.23916581
]
] |
[
11,
11,
11,
94,
94,
94,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.644677
| 0
| 0
| 1
| 1
|
[
"F",
"Na",
"Pu"
] |
mp-1072619
|
mp-1072619
|
PrAg2
|
# generated using pymatgen
data_PrAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00265965
_cell_length_b 6.00265965
_cell_length_c 6.00265965
_cell_angle_alpha 132.40386126
_cell_angle_beta 104.66548373
_cell_angle_gamma 94.15602070
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAg2
_chemical_formula_sum 'Pr2 Ag4'
_cell_volume 145.27570464
_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 0.21082900 0.46082900 0.75000000 1
Pr Pr1 1 0.78917100 0.53917100 0.25000000 1
Ag Ag2 1 0.38055500 0.83497900 0.54557600 1
Ag Ag3 1 0.61944500 0.16502100 0.45442400 1
Ag Ag4 1 0.21059700 0.16502100 0.04557600 1
Ag Ag5 1 0.78940300 0.83497900 0.95442400 1
|
# generated using pymatgen
data_PrAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84432000
_cell_length_b 7.33614801
_cell_length_c 8.17564601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAg2
_chemical_formula_sum 'Pr4 Ag8'
_cell_volume 290.55141002
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.75000000 0.46082900 1.0
Pr Pr1 1 0.00000000 0.25000000 0.53917100 1.0
Pr Pr2 1 0.50000000 0.25000000 0.96082900 1.0
Pr Pr3 1 0.50000000 0.75000000 0.03917100 1.0
Ag Ag4 1 0.50000000 0.04557600 0.33497900 1.0
Ag Ag5 1 0.50000000 0.95442400 0.66502100 1.0
Ag Ag6 1 0.00000000 0.04557600 0.16502100 1.0
Ag Ag7 1 0.00000000 0.95442400 0.83497900 1.0
Ag Ag8 1 0.00000000 0.54557600 0.83497900 1.0
Ag Ag9 1 0.00000000 0.45442400 0.16502100 1.0
Ag Ag10 1 0.50000000 0.54557600 0.66502100 1.0
Ag Ag11 1 0.50000000 0.45442400 0.33497900 1.0
|
[
[
2.6142888013253565,
1.578929651328544,
6.077392142019113
],
[
3.7951640277281986,
3.8812639757244587,
3.399745233554121
],
[
5.1058516257543864,
3.879997210802982,
6.430407067573781
],
[
1.3036012032991688,
1.58019641625002,
3.0467303079994537
],
[
2.472326168748873,
4.8080007992696565,
6.399293893831638
],
[
3.937126660304682,
0.6521928277833463,
3.0778434817415965
]
] |
[
[
4.432423291050293,
0,
1.9547531989149134
],
[
1.977029538003262,
5.460193627053003,
1.5197245259225427
],
[
0,
0,
6.002659650735779
]
] |
[
59,
59,
47,
47,
47,
47
] |
[
1,
1,
1
] | -0.277499
| 0
| 0
| 74
| 74
|
[
"Ag",
"Pr"
] |
mp-754663
|
mp-754663
|
Na2Be2O3
|
# generated using pymatgen
data_Na2Be2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31240800
_cell_length_b 4.94313900
_cell_length_c 5.36061396
_cell_angle_alpha 66.92409557
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Be2O3
_chemical_formula_sum 'Na4 Be4 O6'
_cell_volume 129.50608973
_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 0.37153600 0.81029200 0.92800800 1
Na Na1 1 0.12846400 0.81029200 0.42800800 1
Na Na2 1 0.87153600 0.18970800 0.57199200 1
Na Na3 1 0.62846400 0.18970800 0.07199200 1
Be Be4 1 0.60334400 0.67103300 0.56891700 1
Be Be5 1 0.10334400 0.32896700 0.93108300 1
Be Be6 1 0.89665600 0.67103300 0.06891700 1
Be Be7 1 0.39665600 0.32896700 0.43108300 1
O O8 1 0.50000000 0.00000000 0.50000000 1
O O9 1 0.00000000 0.00000000 0.00000000 1
O O10 1 0.85436800 0.58992400 0.79146800 1
O O11 1 0.35436800 0.41007600 0.70853200 1
O O12 1 0.64563200 0.58992400 0.29146800 1
O O13 1 0.14563200 0.41007600 0.20853200 1
|
# generated using pymatgen
data_Na2Be2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94313900
_cell_length_b 5.31240800
_cell_length_c 5.36061396
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.07590443
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Be2O3
_chemical_formula_sum 'Na4 Be4 O6'
_cell_volume 129.50608984
_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 0.81029200 0.62846400 0.07199200 1.0
Na Na1 1 0.81029200 0.87153600 0.57199200 1.0
Na Na2 1 0.18970800 0.12846400 0.42800800 1.0
Na Na3 1 0.18970800 0.37153600 0.92800800 1.0
Be Be4 1 0.67103300 0.39665600 0.43108300 1.0
Be Be5 1 0.32896700 0.89665600 0.06891700 1.0
Be Be6 1 0.67103300 0.10334400 0.93108300 1.0
Be Be7 1 0.32896700 0.60334400 0.56891700 1.0
O O8 1 0.00000000 0.50000000 0.50000000 1.0
O O9 1 0.00000000 0.00000000 0.00000000 1.0
O O10 1 0.58992400 0.14563200 0.20853200 1.0
O O11 1 0.41007600 0.64563200 0.29146800 1.0
O O12 1 0.58992400 0.35436800 0.70853200 1.0
O O13 1 0.41007600 0.85436800 0.79146800 1.0
|
[
[
3.6849006832249462,
1.9737508186879997,
-1.1839907334825386
],
[
3.6849006832249462,
0.6824531813120001,
1.4963162465174618
],
[
0.8627200303263982,
4.629954818688,
1.9268331282578812
],
[
0.8627200303263983,
3.338657181312,
4.607140108257881
],
[
3.0516035702765,
3.2052094923519996,
1.0107668747016227
],
[
1.4960171432748455,
0.549005492352,
-0.26792447992627955
],
[
3.0516035702764994,
4.763402507647999,
3.691073854701622
],
[
1.4960171432748453,
2.107198507648,
2.4123825000737202
],
[
-1.626455863241198e-16,
2.656204,
2.68030698
],
[
0,
0,
0
],
[
2.6827506018210636,
4.538751398144,
-0.02509730766735029
],
[
1.8648701117302813,
1.8825473981439997,
0.7679397024426928
],
[
2.682750601821064,
3.429860601856,
2.6552096723326493
],
[
1.8648701117302815,
0.7736566018560002,
3.4482466824426936
]
] |
[
[
4.547620713551345,
0,
-1.9374645852246584
],
[
-3.252911726482396e-16,
5.312408,
3.252911726482396e-16
],
[
0,
0,
5.36061396
]
] |
[
11,
11,
11,
11,
4,
4,
4,
4,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.410075
| 4.2672
| 0.035103
| 14
| 14
|
[
"Be",
"Na",
"O"
] |
mp-552098
|
mp-552098
|
Bi2SeO2
|
# generated using pymatgen
data_Bi2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79346002
_cell_length_b 6.79346002
_cell_length_c 6.79346002
_cell_angle_alpha 146.39127727
_cell_angle_beta 146.39127727
_cell_angle_gamma 48.26594905
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2SeO2
_chemical_formula_sum 'Bi2 Se1 O2'
_cell_volume 95.65843481
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.35282700 0.35282700 0.00000000 1
Bi Bi1 1 0.64717300 0.64717300 0.00000000 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Bi2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92804200
_cell_length_b 3.92804200
_cell_length_c 12.39941000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2SeO2
_chemical_formula_sum 'Bi4 Se2 O4'
_cell_volume 191.31686954
_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
Bi Bi0 1 0.00000000 0.00000000 0.64717300 1.0
Bi Bi1 1 0.50000000 0.50000000 0.85282700 1.0
Bi Bi2 1 0.50000000 0.50000000 0.14717300 1.0
Bi Bi3 1 0.00000000 0.00000000 0.35282700 1.0
Se Se4 1 0.00000000 0.00000000 0.00000000 1.0
Se Se5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.50000000 0.75000000 1.0
O O7 1 0.50000000 0.00000000 0.75000000 1.0
O O8 1 0.50000000 0.00000000 0.25000000 1.0
O O9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
1.2057326319957886,
1.3212074499029842,
3.992480775102527
],
[
2.2116153373937095,
2.423425046768144,
0.5297486932374439
],
[
0,
0,
0
],
[
0.6828585964527184,
2.8084743725033467,
2.2611147340836717
],
[
2.734489372936779,
0.936158124167782,
2.2611147342562994
]
] |
[
[
3.7603047611788094,
0,
-1.1356152756573874
],
[
-0.34295679178931193,
3.7446324966711293,
-1.1356152760026423
],
[
0,
0,
6.79346002
]
] |
[
83,
83,
34,
8,
8
] |
[
1,
1,
1
] | -1.350789
| 0.3987
| 0
| 139
| 139
|
[
"Bi",
"Se",
"O"
] |
mp-20836
|
mp-20836
|
Nd(NiAs)2
|
# generated using pymatgen
data_Nd(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20887100
_cell_length_b 4.20887100
_cell_length_c 9.47665800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(NiAs)2
_chemical_formula_sum 'Nd2 Ni4 As4'
_cell_volume 167.87515932
_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 0.50000000 0.00000000 0.75294800 1
Nd Nd1 1 0.00000000 0.50000000 0.24705200 1
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
Ni Ni4 1 0.50000000 0.00000000 0.38035800 1
Ni Ni5 1 0.00000000 0.50000000 0.61964200 1
As As6 1 0.50000000 0.00000000 0.12860500 1
As As7 1 0.00000000 0.50000000 0.87139500 1
As As8 1 0.50000000 0.50000000 0.50000000 1
As As9 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Nd(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20887100
_cell_length_b 4.20887100
_cell_length_c 9.47665800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(NiAs)2
_chemical_formula_sum 'Nd2 Ni4 As4'
_cell_volume 167.87515932
_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 0.50000000 0.00000000 0.75294800 1.0
Nd Nd1 1 0.00000000 0.50000000 0.24705200 1.0
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.38035800 1.0
Ni Ni5 1 0.00000000 0.50000000 0.61964200 1.0
As As6 1 0.50000000 0.00000000 0.12860500 1.0
As As7 1 0.00000000 0.50000000 0.87139500 1.0
As As8 1 0.50000000 0.50000000 0.50000000 1.0
As As9 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.1044355,
0,
7.135430687784
],
[
-1.28859509954353e-16,
2.1044355,
2.341227312216
],
[
2.1044355,
2.1044355,
2.57719019908706e-16
],
[
0,
0,
0
],
[
2.1044355,
0,
3.604522683564
],
[
-1.28859509954353e-16,
2.1044355,
5.872135316436001
],
[
2.1044355,
0,
1.2187456020900003
],
[
-1.28859509954353e-16,
2.1044355,
8.257912397910001
],
[
2.1044355,
2.1044355,
4.738329
],
[
0,
0,
4.738329
]
] |
[
[
4.208871,
0,
2.57719019908706e-16
],
[
-2.57719019908706e-16,
4.208871,
2.57719019908706e-16
],
[
0,
0,
9.476658
]
] |
[
60,
60,
28,
28,
28,
28,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.82616
| 0
| 0
| 129
| 129
|
[
"As",
"Nd",
"Ni"
] |
mp-768422
|
mp-768422
|
TmHO2
|
# generated using pymatgen
data_TmHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43437500
_cell_length_b 5.88720900
_cell_length_c 5.89341347
_cell_angle_alpha 71.50645373
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmHO2
_chemical_formula_sum 'Tm4 H4 O8'
_cell_volume 178.81292908
_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
Tm Tm0 1 0.48431400 0.23438700 0.25361700 1
Tm Tm1 1 0.01568600 0.23438700 0.75361700 1
Tm Tm2 1 0.98431400 0.76561300 0.24638300 1
Tm Tm3 1 0.51568600 0.76561300 0.74638300 1
H H4 1 0.97127100 0.27796900 0.26930800 1
H H5 1 0.47127100 0.72203100 0.23069200 1
H H6 1 0.52872900 0.27796900 0.76930800 1
H H7 1 0.02872900 0.72203100 0.73069200 1
O O8 1 0.13600700 0.13325100 0.12827100 1
O O9 1 0.36399300 0.13325100 0.62827100 1
O O10 1 0.86576900 0.36551900 0.35871400 1
O O11 1 0.36576900 0.63448100 0.14128600 1
O O12 1 0.63423100 0.36551900 0.85871400 1
O O13 1 0.13423100 0.63448100 0.64128600 1
O O14 1 0.63600700 0.86674900 0.37172900 1
O O15 1 0.86399300 0.86674900 0.87172900 1
|
# generated using pymatgen
data_TmHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88720900
_cell_length_b 5.43437500
_cell_length_c 5.89341347
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.49354627
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmHO2
_chemical_formula_sum 'Tm4 H4 O8'
_cell_volume 178.81292919
_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
Tm Tm0 1 0.76561300 0.51568600 0.25361700 1.0
Tm Tm1 1 0.76561300 0.98431400 0.75361700 1.0
Tm Tm2 1 0.23438700 0.01568600 0.24638300 1.0
Tm Tm3 1 0.23438700 0.48431400 0.74638300 1.0
H H4 1 0.72203100 0.02872900 0.26930800 1.0
H H5 1 0.27796900 0.52872900 0.23069200 1.0
H H6 1 0.72203100 0.47127100 0.76930800 1.0
H H7 1 0.27796900 0.97127100 0.73069200 1.0
O O8 1 0.86674900 0.86399300 0.12827100 1.0
O O9 1 0.86674900 0.63600700 0.62827100 1.0
O O10 1 0.63448100 0.13423100 0.35871400 1.0
O O11 1 0.36551900 0.63423100 0.14128600 1.0
O O12 1 0.63448100 0.36576900 0.85871400 1.0
O O13 1 0.36551900 0.86576900 0.64128600 1.0
O O14 1 0.13325100 0.36399300 0.37172900 1.0
O O15 1 0.13325100 0.13600700 0.87172900 1.0
|
[
[
2.8024311062499994,
4.274562796583697,
0.06495650480104175
],
[
5.3491313937500005,
4.274562796583697,
3.0116632398010412
],
[
0.0852436062499998,
1.3086271395638045,
1.0143402734454179
],
[
2.631943893750001,
1.3086271395638045,
3.9610470084454183
],
[
0.15612415937500038,
4.031236212786517,
0.23881551629404416
],
[
2.873311659375,
1.551953723360985,
0.8404812619524155
],
[
2.5610633406249996,
4.031236212786517,
3.185522251294044
],
[
5.278250840625,
1.551953723360985,
3.787187996952415
],
[
4.695261959375,
4.839224293965911,
-0.8626216733958043
],
[
3.4563005406249996,
4.839224293965911,
2.0840850616041955
],
[
0.7294615906250004,
3.5424279338768034,
0.9292137827066366
],
[
3.4466490906250002,
2.0407620022706987,
0.15008299553982254
],
[
1.987725909375,
3.5424279338768034,
3.8759205177066365
],
[
4.704913409375,
2.0407620022706987,
3.0967897305398226
],
[
1.9780744593750008,
0.7439656421815914,
1.9419184516422638
],
[
0.7391130406249999,
0.7439656421815914,
4.888625186642264
]
] |
[
[
5.434375,
0,
3.327594974558199e-16
],
[
-3.418717842167377e-16,
5.583189936147502,
-1.8674099567535407
],
[
0,
0,
5.89341347
]
] |
[
69,
69,
69,
69,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.028072
| 4.8234
| 0.010502
| 14
| 14
|
[
"H",
"O",
"Tm"
] |
mp-1114696
|
mp-1114696
|
KRb2RuF6
|
# generated using pymatgen
data_KRb2RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44550458
_cell_length_b 6.44550458
_cell_length_c 6.44550458
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2RuF6
_chemical_formula_sum 'K1 Rb2 Ru1 F6'
_cell_volume 189.34583964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.22235600 0.22235600 0.77764400 1
F F5 1 0.22235600 0.77764400 0.77764400 1
F F6 1 0.77764400 0.77764400 0.22235600 1
F F7 1 0.22235600 0.77764400 0.22235600 1
F F8 1 0.77764400 0.22235600 0.77764400 1
F F9 1 0.77764400 0.22235600 0.22235600 1
|
# generated using pymatgen
data_KRb2RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11531999
_cell_length_b 9.11531999
_cell_length_c 9.11531999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2RuF6
_chemical_formula_sum 'K4 Rb8 Ru4 F24'
_cell_volume 757.38335692
_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 0.00000000 0.50000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
K K2 1 0.50000000 0.50000000 0.50000000 1.0
K K3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.72235600 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.77764400 0.00000000 1.0
F F18 1 0.77764400 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72235600 1.0
F F20 1 0.00000000 0.50000000 0.27764400 1.0
F F21 1 0.00000000 0.22235600 0.00000000 1.0
F F22 1 0.72235600 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.27764400 0.50000000 1.0
F F24 1 0.77764400 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22235600 1.0
F F26 1 0.00000000 0.00000000 0.77764400 1.0
F F27 1 0.00000000 0.72235600 0.50000000 1.0
F F28 1 0.22235600 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.77764400 0.50000000 1.0
F F30 1 0.27764400 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22235600 1.0
F F32 1 0.50000000 0.50000000 0.77764400 1.0
F F33 1 0.50000000 0.22235600 0.50000000 1.0
F F34 1 0.22235600 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.27764400 0.00000000 1.0
F F36 1 0.27764400 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72235600 1.0
F F38 1 0.50000000 0.00000000 0.27764400 1.0
F F39 1 0.50000000 0.72235600 0.00000000 1.0
|
[
[
3.721313804325966,
2.6313662259619988,
6.44550458
],
[
5.581970706488949,
3.947049338942998,
9.668256869999999
],
[
1.860656902162983,
1.3156831129809994,
3.22275229
],
[
0,
0,
0
],
[
1.654912904549409,
1.170200137080013,
6.44550458
],
[
4.754514254214245,
1.170200137080013,
8.235060253609518
],
[
5.787714704102523,
4.092532314843986,
6.445504580000001
],
[
2.688113354437687,
4.092532314843985,
8.23506025360952
],
[
4.754514254214245,
1.170200137080013,
4.65594890639048
],
[
2.688113354437687,
4.092532314843985,
4.65594890639048
]
] |
[
[
5.581970706488949,
0,
3.2227522899999994
],
[
1.8606569021629826,
5.2627324519239975,
3.2227522900000003
],
[
0,
0,
6.445504579999999
]
] |
[
19,
37,
37,
44,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.61345
| 0
| 0
| 225
| 225
|
[
"F",
"K",
"Rb",
"Ru"
] |
mp-1079364
|
mp-1079364
|
Cs2TcF6
|
# generated using pymatgen
data_Cs2TcF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36123019
_cell_length_b 6.36123019
_cell_length_c 5.15748600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000199
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TcF6
_chemical_formula_sum 'Cs2 Tc1 F6'
_cell_volume 180.73859576
_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 0.66666700 0.33333300 0.70143000 1
Cs Cs1 1 0.33333300 0.66666700 0.29857000 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.14940800 0.85059200 0.78818500 1
F F4 1 0.70118400 0.85059200 0.78818500 1
F F5 1 0.14940800 0.29881600 0.78818500 1
F F6 1 0.85059200 0.14940800 0.21181500 1
F F7 1 0.29881600 0.14940800 0.21181500 1
F F8 1 0.85059200 0.70118400 0.21181500 1
|
# generated using pymatgen
data_Cs2TcF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36123019
_cell_length_b 6.36123019
_cell_length_c 5.15748600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TcF6
_chemical_formula_sum 'Cs2 Tc1 F6'
_cell_volume 180.73859932
_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 0.66666667 0.33333333 0.70143000 1.0
Cs Cs1 1 0.33333333 0.66666667 0.29857000 1.0
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1.0
F F3 1 0.14940800 0.85059200 0.78818500 1.0
F F4 1 0.70118400 0.85059200 0.78818500 1.0
F F5 1 0.14940800 0.29881600 0.78818500 1.0
F F6 1 0.85059200 0.14940800 0.21181500 1.0
F F7 1 0.29881600 0.14940800 0.21181500 1.0
F F8 1 0.85059200 0.70118400 0.21181500 1.0
|
[
[
1.5398705950200011,
1.8363289444637403,
3.1806151587794744
],
[
3.617615404980001,
3.6726578889274792,
1.2755894743511667e-7
],
[
0,
0,
0
],
[
1.0924328970900015,
4.685900128587903,
1.7549872374096511
],
[
1.092432897090001,
1.6461734096066314,
5.717498128663126e-8
],
[
1.0924328970900015,
4.685900128587903,
-1.7549869119077894
],
[
4.065053102909999,
0.823086704803315,
1.4256280489287696
],
[
4.065053102910001,
3.8628134237845884,
3.18061522916344
],
[
4.065053102909999,
0.8230867048033157,
4.935602198246212
]
] |
[
[
5.157486,
0,
3.1580493607736427e-16
],
[
2.1091534553122313e-15,
5.508986833391218,
-3.1806149036615787
],
[
0,
0,
6.361230190000001
]
] |
[
55,
55,
43,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.857665
| 1.8152
| 0
| 164
| 164
|
[
"Cs",
"F",
"Tc"
] |
mp-2065
|
mp-2065
|
MnS
|
# generated using pymatgen
data_MnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63448921
_cell_length_b 6.24233396
_cell_length_c 3.63448942
_cell_angle_alpha 106.92479179
_cell_angle_beta 60.00000504
_cell_angle_gamma 106.92477984
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnS
_chemical_formula_sum 'Mn2 S2'
_cell_volume 67.25533187
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.75000100 0.25000400 0.75000100 1
S S3 1 0.24999900 0.74999600 0.24999900 1
|
# generated using pymatgen
data_MnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12382435
_cell_length_b 5.12382435
_cell_length_c 5.12382435
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnS
_chemical_formula_sum 'Mn4 S4'
_cell_volume 134.51871162
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.00000000 0.00000000 0.50000000 1.0
S S5 1 0.00000000 0.50000000 0.00000000 1.0
S S6 1 0.50000000 0.00000000 0.00000000 1.0
S S7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.5273123987124766,
1.5493021387759178,
4.179226847123944
],
[
1.2636476676605364,
0.7746479707836813,
2.0896352187228637
],
[
3.790977129764417,
2.323956306768154,
6.268818475525025
]
] |
[
[
3.4770709042323533,
0,
1.0580594239206174
],
[
1.5775538931925996,
3.0986042775518357,
1.0580594683899638
],
[
0,
0,
6.242334801937308
]
] |
[
25,
25,
16,
16
] |
[
1,
1,
1
] | -0.735255
| 0
| 0
| 225
| 225
|
[
"Mn",
"S"
] |
mp-12537
|
mp-12537
|
Ti2GaC
|
# generated using pymatgen
data_Ti2GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07994062
_cell_length_b 3.07994062
_cell_length_c 13.45333900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001335
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2GaC
_chemical_formula_sum 'Ti4 Ga2 C2'
_cell_volume 110.52113764
_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 0.33333300 0.66666700 0.08496000 1
Ti Ti1 1 0.66666700 0.33333300 0.58496000 1
Ti Ti2 1 0.66666700 0.33333300 0.91504000 1
Ti Ti3 1 0.33333300 0.66666700 0.41504000 1
Ga Ga4 1 0.33333300 0.66666700 0.75000000 1
Ga Ga5 1 0.66666700 0.33333300 0.25000000 1
C C6 1 0.00000000 0.00000000 0.50000000 1
C C7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti2GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07994062
_cell_length_b 3.07994062
_cell_length_c 13.45333900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2GaC
_chemical_formula_sum 'Ti4 Ga2 C2'
_cell_volume 110.52115239
_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 0.33333333 0.66666667 0.08496000 1.0
Ti Ti1 1 0.66666667 0.33333333 0.58496000 1.0
Ti Ti2 1 0.66666667 0.33333333 0.91504000 1.0
Ti Ti3 1 0.33333333 0.66666667 0.41504000 1.0
Ga Ga4 1 0.33333333 0.66666667 0.75000000 1.0
Ga Ga5 1 0.66666667 0.33333333 0.25000000 1.0
C C6 1 0.00000000 0.00000000 0.50000000 1.0
C C7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.539969999256804,
0.889102332825079,
12.31034331856
],
[
-1.1501888330106055e-15,
1.778204665650158,
5.5836738185599994
],
[
-1.1501888330106055e-15,
1.778204665650158,
1.1429956814399993
],
[
1.539969999256804,
0.889102332825079,
7.869665181439999
],
[
1.539969999256804,
0.889102332825079,
3.3633347500000004
],
[
-1.1501888330106055e-15,
1.778204665650158,
10.09000425
],
[
0,
0,
6.7266695
],
[
0,
0,
0
]
] |
[
[
3.0799399985136087,
0,
8.724759932000355e-16
],
[
-1.539969999256806,
2.6673069984752367,
1.8859197109234572e-16
],
[
0,
0,
13.453339
]
] |
[
22,
22,
22,
22,
31,
31,
6,
6
] |
[
1,
1,
1
] | -0.759089
| 0
| 0
| 194
| 194
|
[
"Ti",
"Ga",
"C"
] |
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