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-760334
|
mp-760334
|
V3O5F
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51122979
_cell_length_b 5.51122979
_cell_length_c 7.26460533
_cell_angle_alpha 72.03566179
_cell_angle_beta 72.03566179
_cell_angle_gamma 70.80985531
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 192.89609680
_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 0.66920300 0.66920300 0.84402000 1
V V1 1 0.35023800 0.35023800 0.66771800 1
V V2 1 0.64976200 0.64976200 0.33228200 1
V V3 1 0.33079700 0.33079700 0.15598000 1
V V4 1 0.00000000 0.00000000 0.50000000 1
V V5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.63103900 0.03740200 0.67060600 1
O O7 1 0.96259800 0.36896100 0.32939400 1
O O8 1 0.23460800 0.23460800 0.96776200 1
O O9 1 0.57003500 0.57003500 0.62821900 1
O O10 1 0.76539200 0.76539200 0.03223800 1
O O11 1 0.42996500 0.42996500 0.37178100 1
O O12 1 0.69319600 0.30680400 0.00000000 1
O O13 1 0.03740200 0.63103900 0.67060600 1
O O14 1 0.36896100 0.96259800 0.32939400 1
O O15 1 0.30680400 0.69319600 0.00000000 1
F F16 1 0.89063900 0.89063900 0.30233700 1
F F17 1 0.10936100 0.10936100 0.69766300 1
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98416400
_cell_length_b 6.38587600
_cell_length_c 7.26460533
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.23457045
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V12 O20 F4'
_cell_volume 385.79219387
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.83079700 0.50000000 0.84402000 1.0
V V1 1 0.14976200 0.50000000 0.66771800 1.0
V V2 1 0.85023800 0.50000000 0.33228200 1.0
V V3 1 0.16920300 0.50000000 0.15598000 1.0
V V4 1 0.00000000 0.00000000 0.50000000 1.0
V V5 1 0.00000000 0.00000000 0.00000000 1.0
V V6 1 0.33079700 0.00000000 0.84402000 1.0
V V7 1 0.64976200 0.00000000 0.66771800 1.0
V V8 1 0.35023800 0.00000000 0.33228200 1.0
V V9 1 0.66920300 0.00000000 0.15598000 1.0
V V10 1 0.50000000 0.50000000 0.50000000 1.0
V V11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.16577950 0.20318150 0.67060600 1.0
O O13 1 0.83422050 0.20318150 0.32939400 1.0
O O14 1 0.26539200 0.50000000 0.96776200 1.0
O O15 1 0.92996500 0.50000000 0.62821900 1.0
O O16 1 0.73460800 0.50000000 0.03223800 1.0
O O17 1 0.07003500 0.50000000 0.37178100 1.0
O O18 1 0.00000000 0.30680400 0.00000000 1.0
O O19 1 0.16577950 0.79681850 0.67060600 1.0
O O20 1 0.83422050 0.79681850 0.32939400 1.0
O O21 1 0.00000000 0.69319600 0.00000000 1.0
O O22 1 0.66577950 0.70318150 0.67060600 1.0
O O23 1 0.33422050 0.70318150 0.32939400 1.0
O O24 1 0.76539200 0.00000000 0.96776200 1.0
O O25 1 0.42996500 0.00000000 0.62821900 1.0
O O26 1 0.23460800 0.00000000 0.03223800 1.0
O O27 1 0.57003500 0.00000000 0.37178100 1.0
O O28 1 0.50000000 0.80680400 0.00000000 1.0
O O29 1 0.66577950 0.29681850 0.67060600 1.0
O O30 1 0.33422050 0.29681850 0.32939400 1.0
O O31 1 0.50000000 0.19319600 0.00000000 1.0
F F32 1 0.60936100 0.50000000 0.30233700 1.0
F F33 1 0.39063900 0.50000000 0.69766300 1.0
F F34 1 0.10936100 0.00000000 0.30233700 1.0
F F35 1 0.89063900 0.00000000 0.69766300 1.0
|
[
[
2.181879912784296,
1.6754458498989182,
2.2577112486226874
],
[
4.28571799590247,
3.2909640846864403,
4.622829717097468
],
[
2.310109393052979,
1.7739121079601605,
6.041377511496799
],
[
4.4139474761711535,
3.389430342747683,
8.406495979971579
],
[
0,
0,
3.632302665
],
[
0,
0,
0
],
[
5.545774725217263,
1.8687417849150825,
4.656302660315162
],
[
3.358868791962584,
0.1894364993573684,
6.0079045682791055
],
[
5.04839351688739,
3.8766157188421673,
2.8362244429974037
],
[
2.8359749232922296,
2.1777194921712955,
4.162552064521814
],
[
1.5474338720680605,
1.1882604738044344,
7.8279827855968644
],
[
3.75985246566322,
2.887156700475305,
6.501655164072454
],
[
4.049305606889587,
1.5539242754087474,
1.6998009492971338
],
[
3.2369585969928654,
4.875439693289233,
4.656302660315163
],
[
1.0500526637381857,
3.1961344077315186,
6.007904568279106
],
[
2.5465217820658617,
3.5109519172378527,
8.964406279297133
],
[
0.7213262790835572,
0.5538999253040251,
5.440030211575958
],
[
5.8745011098718924,
4.510976267342576,
5.2241770170183095
]
] |
[
[
5.242550002713564,
0,
1.6998009492971338
],
[
1.353277386241885,
5.064876192646601,
1.699800949297134
],
[
0,
0,
7.26460533
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.58144
| 0.7907
| 0.025538
| 12
| 12
|
[
"F",
"O",
"V"
] |
mp-996942
|
mp-996942
|
Ba6In2NF
|
# generated using pymatgen
data_Ba6In2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97057835
_cell_length_b 7.97057835
_cell_length_c 7.97057835
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba6In2NF
_chemical_formula_sum 'Ba6 In2 N1 F1'
_cell_volume 358.05892835
_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 0.24169600 0.75830400 0.75830400 1
Ba Ba1 1 0.24169600 0.75830400 0.24169600 1
Ba Ba2 1 0.75830400 0.24169600 0.75830400 1
Ba Ba3 1 0.75830400 0.75830400 0.24169600 1
Ba Ba4 1 0.24169600 0.24169600 0.75830400 1
Ba Ba5 1 0.75830400 0.24169600 0.24169600 1
In In6 1 0.25000000 0.25000000 0.25000000 1
In In7 1 0.75000000 0.75000000 0.75000000 1
N N8 1 0.00000000 0.00000000 0.00000000 1
F F9 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ba6In2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.27210000
_cell_length_b 11.27210000
_cell_length_c 11.27210000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba6In2NF
_chemical_formula_sum 'Ba24 In8 N4 F4'
_cell_volume 1432.23571434
_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 0.00000000 0.75830400 0.00000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.74169600 1.0
Ba Ba2 1 0.00000000 0.50000000 0.25830400 1.0
Ba Ba3 1 0.75830400 0.00000000 0.00000000 1.0
Ba Ba4 1 0.74169600 0.50000000 0.00000000 1.0
Ba Ba5 1 0.00000000 0.24169600 0.00000000 1.0
Ba Ba6 1 0.00000000 0.25830400 0.50000000 1.0
Ba Ba7 1 0.00000000 0.00000000 0.24169600 1.0
Ba Ba8 1 0.00000000 0.00000000 0.75830400 1.0
Ba Ba9 1 0.75830400 0.50000000 0.50000000 1.0
Ba Ba10 1 0.74169600 0.00000000 0.50000000 1.0
Ba Ba11 1 0.00000000 0.74169600 0.50000000 1.0
Ba Ba12 1 0.50000000 0.75830400 0.50000000 1.0
Ba Ba13 1 0.50000000 0.50000000 0.24169600 1.0
Ba Ba14 1 0.50000000 0.50000000 0.75830400 1.0
Ba Ba15 1 0.25830400 0.00000000 0.50000000 1.0
Ba Ba16 1 0.24169600 0.50000000 0.50000000 1.0
Ba Ba17 1 0.50000000 0.24169600 0.50000000 1.0
Ba Ba18 1 0.50000000 0.25830400 0.00000000 1.0
Ba Ba19 1 0.50000000 0.00000000 0.74169600 1.0
Ba Ba20 1 0.50000000 0.00000000 0.25830400 1.0
Ba Ba21 1 0.25830400 0.50000000 0.00000000 1.0
Ba Ba22 1 0.24169600 0.00000000 0.00000000 1.0
Ba Ba23 1 0.50000000 0.74169600 0.00000000 1.0
In In24 1 0.75000000 0.25000000 0.75000000 1.0
In In25 1 0.75000000 0.25000000 0.25000000 1.0
In In26 1 0.75000000 0.75000000 0.25000000 1.0
In In27 1 0.75000000 0.75000000 0.75000000 1.0
In In28 1 0.25000000 0.25000000 0.25000000 1.0
In In29 1 0.25000000 0.25000000 0.75000000 1.0
In In30 1 0.25000000 0.75000000 0.75000000 1.0
In In31 1 0.25000000 0.75000000 0.25000000 1.0
N N32 1 0.00000000 0.00000000 0.00000000 1.0
N N33 1 0.00000000 0.50000000 0.50000000 1.0
N N34 1 0.50000000 0.00000000 0.50000000 1.0
N N35 1 0.50000000 0.50000000 0.00000000 1.0
F F36 1 0.00000000 0.50000000 0.00000000 1.0
F F37 1 0.00000000 0.00000000 0.50000000 1.0
F F38 1 0.50000000 0.50000000 0.50000000 1.0
F F39 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
5.790482921338649,
1.5729454761404338,
10.0294106201184
],
[
3.413148190600356,
4.9350044946511185,
10.0294106201184
],
[
5.79048292133865,
1.5729454761404345,
5.911746079881599
],
[
6.979150286707794,
4.9350044946511185,
7.9705783499999985
],
[
2.2244808252312107,
1.5729454761404353,
7.97057835
],
[
3.413148190600356,
4.9350044946511185,
5.9117460798816
],
[
6.902723333954254,
4.880962478093666,
11.955867524999999
],
[
2.3009077779847504,
1.6269874926978867,
3.9852891749999984
],
[
0,
0,
0
],
[
4.6018155559695035,
3.2539749853957765,
7.97057835
]
] |
[
[
6.902723333954255,
0,
3.9852891749999992
],
[
2.30090777798475,
6.507949970791556,
3.9852891750000006
],
[
0,
0,
7.970578349999999
]
] |
[
56,
56,
56,
56,
56,
56,
49,
49,
7,
9
] |
[
1,
1,
1
] | -0.934058
| 0
| 0.026403
| 225
| 225
|
[
"Ba",
"F",
"In",
"N"
] |
mp-1091415
|
mp-1091415
|
Ge
|
# generated using pymatgen
data_Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08071624
_cell_length_b 4.08071624
_cell_length_c 13.24792600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000391
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge
_chemical_formula_sum Ge8
_cell_volume 191.05187363
_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
Ge Ge0 1 0.00000000 0.00000000 0.40676300 1
Ge Ge1 1 0.00000000 0.00000000 0.59323700 1
Ge Ge2 1 0.00000000 0.00000000 0.90676300 1
Ge Ge3 1 0.00000000 0.00000000 0.09323700 1
Ge Ge4 1 0.33333300 0.66666700 0.34429000 1
Ge Ge5 1 0.66666700 0.33333300 0.65571000 1
Ge Ge6 1 0.66666700 0.33333300 0.84429000 1
Ge Ge7 1 0.33333300 0.66666700 0.15571000 1
|
# generated using pymatgen
data_Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08071624
_cell_length_b 4.08071624
_cell_length_c 13.24792600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge
_chemical_formula_sum Ge8
_cell_volume 191.05188105
_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
Ge Ge0 1 0.00000000 0.00000000 0.40676300 1.0
Ge Ge1 1 0.00000000 0.00000000 0.59323700 1.0
Ge Ge2 1 0.00000000 0.00000000 0.90676300 1.0
Ge Ge3 1 0.00000000 0.00000000 0.09323700 1.0
Ge Ge4 1 0.33333333 0.66666667 0.34429000 1.0
Ge Ge5 1 0.66666667 0.33333333 0.65571000 1.0
Ge Ge6 1 0.66666667 0.33333333 0.84429000 1.0
Ge Ge7 1 0.33333333 0.66666667 0.15571000 1.0
|
[
[
0,
0,
7.859159876462
],
[
0,
0,
5.388766123538
],
[
0,
0,
1.235196876462
],
[
0,
0,
12.012729123538
],
[
2.0403579994155905,
1.1780013330317183,
8.68679755746
],
[
-2.2503169693696445e-16,
2.356002666063437,
4.56112844254
],
[
-2.2503169693696445e-16,
2.356002666063437,
2.062834557460002
],
[
2.0403579994155905,
1.1780013330317183,
11.185091442540001
]
] |
[
[
4.08071599883118,
0,
1.155972761081624e-15
],
[
-2.0403579994155905,
3.534003999095155,
2.498718040772311e-16
],
[
0,
0,
13.247926
]
] |
[
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | 0.013708
| 0
| 0.013708
| 194
| 194
|
[
"Ge"
] |
mp-1187346
|
mp-1187346
|
TbHoIn2
|
# generated using pymatgen
data_TbHoIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33255245
_cell_length_b 5.33255245
_cell_length_c 5.33255245
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHoIn2
_chemical_formula_sum 'Tb1 Ho1 In2'
_cell_volume 107.22360633
_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
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TbHoIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54136800
_cell_length_b 7.54136800
_cell_length_c 7.54136800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHoIn2
_chemical_formula_sum 'Tb4 Ho4 In8'
_cell_volume 428.89442476
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.00000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.75000000 1.0
In In9 1 0.75000000 0.25000000 0.25000000 1.0
In In10 1 0.75000000 0.75000000 0.25000000 1.0
In In11 1 0.75000000 0.75000000 0.75000000 1.0
In In12 1 0.25000000 0.25000000 0.25000000 1.0
In In13 1 0.25000000 0.25000000 0.75000000 1.0
In In14 1 0.25000000 0.75000000 0.75000000 1.0
In In15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.0787505924752976,
2.177005421521384,
5.33255245
],
[
4.618125888712947,
3.2655081322820756,
7.998828674999999
],
[
1.5393752962376486,
1.088502710760691,
2.666276224999999
]
] |
[
[
4.618125888712948,
0,
2.6662762249999994
],
[
1.5393752962376477,
4.354010843042768,
2.666276225
],
[
0,
0,
5.332552449999999
]
] |
[
65,
67,
49,
49
] |
[
1,
1,
1
] | -0.456651
| 0
| 0
| 225
| 225
|
[
"Ho",
"In",
"Tb"
] |
mp-1185028
|
mp-1185028
|
Li2CaAl
|
# generated using pymatgen
data_Li2CaAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93091863
_cell_length_b 4.93091863
_cell_length_c 4.93091863
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CaAl
_chemical_formula_sum 'Li2 Ca1 Al1'
_cell_volume 84.77513879
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2CaAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97337200
_cell_length_b 6.97337200
_cell_length_c 6.97337200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CaAl
_chemical_formula_sum 'Li8 Ca4 Al4'
_cell_volume 339.10055540
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca8 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca9 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca10 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca11 1 0.50000000 0.50000000 0.00000000 1.0
Al Al12 1 0.00000000 0.50000000 0.00000000 1.0
Al Al13 1 0.00000000 0.00000000 0.50000000 1.0
Al Al14 1 0.50000000 0.50000000 0.50000000 1.0
Al Al15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.27030079757396,
3.0195586516708683,
7.396377944999999
],
[
1.4234335991913216,
1.006519550556955,
2.465459315000001
],
[
0,
0,
0
],
[
2.8468671983826406,
2.0130391011139115,
4.930918629999999
]
] |
[
[
4.27030079757396,
0,
2.4654593150000004
],
[
1.42343359919132,
4.026078202227826,
2.465459315
],
[
0,
0,
4.930918629999999
]
] |
[
3,
3,
20,
13
] |
[
1,
1,
1
] | -0.113157
| 0
| 0.019565
| 225
| 225
|
[
"Al",
"Ca",
"Li"
] |
mp-1227296
|
mp-1227296
|
BiSbPt2
|
# generated using pymatgen
data_BiSbPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31589054
_cell_length_b 4.31589054
_cell_length_c 5.60111000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000823
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSbPt2
_chemical_formula_sum 'Bi1 Sb1 Pt2'
_cell_volume 90.35361642
_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 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.33333300 0.66666700 0.50000000 1
Pt Pt2 1 0.66666700 0.33333300 0.74456400 1
Pt Pt3 1 0.66666700 0.33333300 0.25543600 1
|
# generated using pymatgen
data_BiSbPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31589054
_cell_length_b 4.31589054
_cell_length_c 5.60111000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSbPt2
_chemical_formula_sum 'Bi1 Sb1 Pt2'
_cell_volume 90.35362405
_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 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 1 0.33333333 0.66666667 0.50000000 1.0
Pt Pt2 1 0.66666667 0.33333333 0.74456400 1.0
Pt Pt3 1 0.66666667 0.33333333 0.25543600 1.0
|
[
[
0,
0,
0
],
[
2.1579450015593573,
1.245890334192401,
2.800555000000001
],
[
5.239492174035949e-16,
2.491780668384802,
1.4307251339600007
],
[
5.239492174035949e-16,
2.491780668384802,
4.170384866040001
]
] |
[
[
4.315890003118715,
0,
1.2225921345319568e-15
],
[
-2.1579450015593578,
3.737671002577203,
2.642720767640671e-16
],
[
0,
0,
5.60111
]
] |
[
83,
51,
78,
78
] |
[
1,
1,
1
] | -0.379314
| 0
| 0.012913
| 187
| 187
|
[
"Bi",
"Pt",
"Sb"
] |
mp-1024052
|
mp-1024052
|
Na2ZnSe2
|
# generated using pymatgen
data_Na2ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42540400
_cell_length_b 7.20490000
_cell_length_c 9.37792916
_cell_angle_alpha 87.14621052
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ZnSe2
_chemical_formula_sum 'Na8 Zn4 Se8'
_cell_volume 501.09037715
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.17241400 0.94895100 0.67797800 1
Na Na1 1 0.67241400 0.55104900 0.32202200 1
Na Na2 1 0.82758600 0.05104900 0.32202200 1
Na Na3 1 0.32758600 0.44895100 0.67797800 1
Na Na4 1 0.26383700 0.98899000 0.05039800 1
Na Na5 1 0.76383700 0.51101000 0.94960200 1
Na Na6 1 0.73616300 0.01101000 0.94960200 1
Na Na7 1 0.23616300 0.48899000 0.05039800 1
Zn Zn8 1 0.09081500 0.65283600 0.37306600 1
Zn Zn9 1 0.59081500 0.84716400 0.62693400 1
Zn Zn10 1 0.90918500 0.34716400 0.62693400 1
Zn Zn11 1 0.40918500 0.15283600 0.37306600 1
Se Se12 1 0.61161100 0.19583400 0.59008800 1
Se Se13 1 0.11161100 0.30416600 0.40991200 1
Se Se14 1 0.38838900 0.80416600 0.40991200 1
Se Se15 1 0.88838900 0.69583400 0.59008800 1
Se Se16 1 0.54167100 0.25342800 0.14496800 1
Se Se17 1 0.04167100 0.24657200 0.85503200 1
Se Se18 1 0.45832900 0.74657200 0.85503200 1
Se Se19 1 0.95832900 0.75342800 0.14496800 1
|
# generated using pymatgen
data_Na2ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20490000
_cell_length_b 7.42540400
_cell_length_c 9.37792916
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.85378948
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ZnSe2
_chemical_formula_sum 'Na8 Zn4 Se8'
_cell_volume 501.09037704
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.94895100 0.17241400 0.32202200 1.0
Na Na1 1 0.55104900 0.67241400 0.67797800 1.0
Na Na2 1 0.05104900 0.82758600 0.67797800 1.0
Na Na3 1 0.44895100 0.32758600 0.32202200 1.0
Na Na4 1 0.98899000 0.26383700 0.94960200 1.0
Na Na5 1 0.51101000 0.76383700 0.05039800 1.0
Na Na6 1 0.01101000 0.73616300 0.05039800 1.0
Na Na7 1 0.48899000 0.23616300 0.94960200 1.0
Zn Zn8 1 0.65283600 0.09081500 0.62693400 1.0
Zn Zn9 1 0.84716400 0.59081500 0.37306600 1.0
Zn Zn10 1 0.34716400 0.90918500 0.37306600 1.0
Zn Zn11 1 0.15283600 0.40918500 0.62693400 1.0
Se Se12 1 0.19583400 0.61161100 0.40991200 1.0
Se Se13 1 0.30416600 0.11161100 0.59008800 1.0
Se Se14 1 0.80416600 0.38838900 0.59008800 1.0
Se Se15 1 0.69583400 0.88838900 0.40991200 1.0
Se Se16 1 0.25342800 0.54167100 0.85503200 1.0
Se Se17 1 0.24657200 0.04167100 0.14496800 1.0
Se Se18 1 0.74657200 0.45832900 0.14496800 1.0
Se Se19 1 0.75342800 0.95832900 0.85503200 1.0
|
[
[
6.828617944155417,
1.2802436052560004,
2.679498006826329
],
[
3.9653291787551703,
4.992945605256,
6.160360962296812
],
[
0.3673468044516413,
6.145160394744002,
6.339717692589098
],
[
3.230635569851888,
2.4324583947440006,
2.858854737118616
],
[
7.116737176724896,
1.959096315148,
8.550536260810784
],
[
3.677209946185692,
5.671798315148,
0.28932270831235807
],
[
0.07922757188216338,
5.466307684852001,
0.4686794386046447
],
[
3.5187548024213657,
1.753605684852,
8.729892991103071
],
[
4.697784842621637,
0.6743380642600001,
5.6451615792412495
],
[
6.09616228028895,
4.38704006426,
3.194697389881891
],
[
2.49817990598542,
6.751065935740002,
3.374054120174178
],
[
1.099802468318108,
3.03836393574,
5.824518309533537
],
[
1.4092145605787147,
4.541458765844,
3.773877405993802
],
[
2.188767813724815,
0.828756765844,
5.424695023713912
],
[
5.786750188028344,
2.8839452341560006,
5.245338293421626
],
[
5.007196934882243,
6.596647234156001,
3.5945206757015153
],
[
1.8236589543099893,
4.022126010084,
7.927521490644094
],
[
1.7743234199935396,
0.309424010084,
1.2710509390636207
],
[
5.37230579429707,
3.403277989916,
1.091694208771334
],
[
5.42164132861352,
7.115979989916,
7.748164760351807
]
] |
[
[
7.195964748607058,
0,
-0.3587134605845734
],
[
-4.546748620487977e-16,
7.425404,
4.546748620487977e-16
],
[
0,
0,
9.37792916
]
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
30,
30,
30,
30,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.124432
| 1.7263
| 0.000004
| 14
| 14
|
[
"Na",
"Se",
"Zn"
] |
mp-1226394
|
mp-1226394
|
Cr2CuSe3Br
|
# generated using pymatgen
data_Cr2CuSe3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45435224
_cell_length_b 7.45435224
_cell_length_c 7.45435225
_cell_angle_alpha 59.96467454
_cell_angle_beta 59.96467454
_cell_angle_gamma 59.96467737
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CuSe3Br
_chemical_formula_sum 'Cr4 Cu2 Se6 Br2'
_cell_volume 292.66224104
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.50000000 0.50000000 1
Cr Cr1 1 0.50000000 0.00000000 0.50000000 1
Cr Cr2 1 0.00000000 0.50000000 0.50000000 1
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1
Cu Cu4 1 0.11164800 0.11164800 0.11164800 1
Cu Cu5 1 0.88835200 0.88835200 0.88835200 1
Se Se6 1 0.74041500 0.27911100 0.74041500 1
Se Se7 1 0.27911100 0.74041500 0.74041500 1
Se Se8 1 0.74041500 0.74041500 0.27911100 1
Se Se9 1 0.25958500 0.72088900 0.25958500 1
Se Se10 1 0.72088900 0.25958500 0.25958500 1
Se Se11 1 0.25958500 0.25958500 0.72088900 1
Br Br12 1 0.74468800 0.74468800 0.74468800 1
Br Br13 1 0.25531200 0.25531200 0.25531200 1
|
# generated using pymatgen
data_Cr2CuSe3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45037184
_cell_length_b 7.45037184
_cell_length_c 18.26423245
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CuSe3Br
_chemical_formula_sum 'Cr12 Cu6 Se18 Br6'
_cell_volume 877.98673496
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.66666667 0.33333333 0.83333333 1.0
Cr Cr1 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr2 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr3 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr4 1 0.33333333 0.66666667 0.16666667 1.0
Cr Cr5 1 0.16666667 0.83333333 0.33333333 1.0
Cr Cr6 1 0.66666667 0.83333333 0.33333333 1.0
Cr Cr7 1 0.16666667 0.33333333 0.33333333 1.0
Cr Cr8 1 1.00000000 1.00000000 0.50000000 1.0
Cr Cr9 1 0.83333333 0.16666667 0.66666667 1.0
Cr Cr10 1 0.33333333 0.16666667 0.66666667 1.0
Cr Cr11 1 0.83333333 0.66666667 0.66666667 1.0
Cu Cu12 1 0.33333333 0.66666667 0.77831467 1.0
Cu Cu13 1 0.00000000 0.00000000 0.88835200 1.0
Cu Cu14 1 0.00000000 0.00000000 0.11164800 1.0
Cu Cu15 1 0.66666667 0.33333333 0.22168533 1.0
Cu Cu16 1 0.66666667 0.33333333 0.44498133 1.0
Cu Cu17 1 0.33333333 0.66666667 0.55501867 1.0
Se Se18 1 0.82043467 0.17956533 0.91998033 1.0
Se Se19 1 0.35913067 0.17956533 0.91998033 1.0
Se Se20 1 0.82043467 0.64086933 0.91998033 1.0
Se Se21 1 0.51289867 0.48710133 0.74668633 1.0
Se Se22 1 0.97420267 0.48710133 0.74668633 1.0
Se Se23 1 0.51289867 0.02579733 0.74668633 1.0
Se Se24 1 0.48710133 0.51289867 0.25331367 1.0
Se Se25 1 0.02579733 0.51289867 0.25331367 1.0
Se Se26 1 0.48710133 0.97420267 0.25331367 1.0
Se Se27 1 0.17956533 0.82043467 0.08001967 1.0
Se Se28 1 0.64086933 0.82043467 0.08001967 1.0
Se Se29 1 0.17956533 0.35913067 0.08001967 1.0
Se Se30 1 0.15376800 0.84623200 0.58664700 1.0
Se Se31 1 0.69246400 0.84623200 0.58664700 1.0
Se Se32 1 0.15376800 0.30753600 0.58664700 1.0
Se Se33 1 0.84623200 0.15376800 0.41335300 1.0
Se Se34 1 0.30753600 0.15376800 0.41335300 1.0
Se Se35 1 0.84623200 0.69246400 0.41335300 1.0
Br Br36 1 0.00000000 0.00000000 0.74468800 1.0
Br Br37 1 0.33333333 0.66666667 0.92197867 1.0
Br Br38 1 0.66666667 0.33333333 0.07802133 1.0
Br Br39 1 0.00000000 0.00000000 0.25531200 1.0
Br Br40 1 0.33333333 0.66666667 0.41135467 1.0
Br Br41 1 0.66666667 0.33333333 0.58864533 1.0
|
[
[
4.303004597561765,
3.0418720837823296,
7.450372755953414
],
[
1.07632499367908,
3.04187208378233,
1.8615983154767066
],
[
3.2266796038826855,
1.2877275466902758e-16,
1.8615983154767064
],
[
4.303004597561765,
3.0418720837823296,
3.7231966309534137
],
[
0.9608437146171519,
0.679237868820259,
5.788936604881374
],
[
7.64516548050638,
5.404506298744401,
9.111808907025457
],
[
3.395057882228393,
4.504495437827388,
5.58538011515216
],
[
5.37899224843912,
1.6980399183531403,
5.58538011515216
],
[
6.372018298207389,
4.504495437827388,
7.302905613797495
],
[
5.210951312895139,
1.5792487297372724,
9.315365396754666
],
[
3.2270169466844107,
4.38570424921152,
9.315365396754666
],
[
2.233990896916142,
1.5792487297372724,
7.597839898109334
],
[
6.408791775498152,
4.5304912766553915,
11.254796450378874
],
[
2.197217419625379,
1.5532528909092684,
3.645949061527957
]
] |
[
[
6.453359207765372,
0,
3.7231966309534132
],
[
2.15264998735816,
6.08374416756466,
3.7231966309534132
],
[
0,
0,
7.45435225
]
] |
[
24,
24,
24,
24,
29,
29,
34,
34,
34,
34,
34,
34,
35,
35
] |
[
1,
1,
1
] | -0.739827
| 0
| 0.061415
| 166
| 166
|
[
"Br",
"Cr",
"Cu",
"Se"
] |
mp-1078621
|
mp-1078621
|
TlInS2
|
# generated using pymatgen
data_TlInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59704077
_cell_length_b 6.59704077
_cell_length_c 6.59704077
_cell_angle_alpha 105.25583762
_cell_angle_beta 105.25583762
_cell_angle_gamma 118.27740683
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlInS2
_chemical_formula_sum 'Tl2 In2 S4'
_cell_volume 217.04682830
_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 0.75000000 0.75000000 0.00000000 1
Tl Tl1 1 0.25000000 0.25000000 0.00000000 1
In In2 1 0.25000000 0.75000000 0.50000000 1
In In3 1 0.75000000 0.25000000 0.50000000 1
S S4 1 0.66480700 0.16480700 0.82961500 1
S S5 1 0.33519300 0.83519300 0.17038500 1
S S6 1 0.83519300 0.66480700 0.50000000 1
S S7 1 0.16480700 0.33519300 0.50000000 1
|
# generated using pymatgen
data_TlInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00865799
_cell_length_b 8.00865799
_cell_length_c 6.76805599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlInS2
_chemical_formula_sum 'Tl4 In4 S8'
_cell_volume 434.09365563
_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
Tl Tl0 1 0.00000000 0.00000000 0.25000000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.75000000 1.0
Tl Tl2 1 0.50000000 0.50000000 0.75000000 1.0
Tl Tl3 1 0.50000000 0.50000000 0.25000000 1.0
In In4 1 0.00000000 0.50000000 0.25000000 1.0
In In5 1 0.50000000 0.00000000 0.25000000 1.0
In In6 1 0.50000000 0.00000000 0.75000000 1.0
In In7 1 0.00000000 0.50000000 0.75000000 1.0
S S8 1 0.16480750 0.66480750 0.00000000 1.0
S S9 1 0.33519250 0.83519250 0.50000000 1.0
S S10 1 0.16480750 0.33519250 0.50000000 1.0
S S11 1 0.33519250 0.16480750 0.00000000 1.0
S S12 1 0.66480750 0.16480750 0.50000000 1.0
S S13 1 0.83519250 0.33519250 0.00000000 1.0
S S14 1 0.66480750 0.83519250 0.00000000 1.0
S S15 1 0.83519250 0.66480750 0.50000000 1.0
|
[
[
0.6629188558093843,
1.2923364471514052,
-0.8679380562837029
],
[
1.9887565674281529,
3.8770093414542153,
-2.6038141688511107
],
[
3.8452010966650207,
1.292336447151405,
1.5626442724543979
],
[
-1.1935256734274837,
3.8770093414542153,
1.5626442724107876
],
[
1.5214436423693074,
0.8519495407285146,
2.4305805928476145
],
[
1.1302317808682298,
4.317396247877105,
0.6947079520175716
],
[
-1.4194298577593594,
3.4366172656855363,
4.032890256089478
],
[
4.071105280996897,
1.7327285229200837,
-0.9076017112242919
]
] |
[
[
6.364564481711273,
0,
-1.735876112523797
],
[
-3.712889058473736,
5.169345788605621,
-1.7358761126110172
],
[
0,
0,
6.5970407699999996
]
] |
[
81,
81,
49,
49,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.757584
| 1.2865
| 0.018492
| 140
| 140
|
[
"In",
"S",
"Tl"
] |
mp-1214833
|
mp-1214833
|
AlBrO
|
# generated using pymatgen
data_AlBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03676100
_cell_length_b 5.65676500
_cell_length_c 9.17351800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlBrO
_chemical_formula_sum 'Al4 Br4 O4'
_cell_volume 261.36979557
_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 0.99106900 0.09292100 0.08627400 1
Al Al1 1 0.49106900 0.90707900 0.91372600 1
Al Al2 1 0.99106900 0.59292100 0.91372600 1
Al Al3 1 0.49106900 0.40707900 0.08627400 1
Br Br4 1 0.09107800 0.00130100 0.31829000 1
Br Br5 1 0.59107800 0.99869900 0.68171000 1
Br Br6 1 0.09107800 0.50130100 0.68171000 1
Br Br7 1 0.59107800 0.49869900 0.31829000 1
O O8 1 0.14685200 0.37185000 0.03189100 1
O O9 1 0.64685200 0.62815000 0.96810900 1
O O10 1 0.14685200 0.87185000 0.96810900 1
O O11 1 0.64685200 0.12815000 0.03189100 1
|
# generated using pymatgen
data_AlBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03676100
_cell_length_b 5.65676500
_cell_length_c 9.17351800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlBrO
_chemical_formula_sum 'Al4 Br4 O4'
_cell_volume 261.36979557
_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 0.99106900 0.09292100 0.08627400 1.0
Al Al1 1 0.49106900 0.90707900 0.91372600 1.0
Al Al2 1 0.99106900 0.59292100 0.91372600 1.0
Al Al3 1 0.49106900 0.40707900 0.08627400 1.0
Br Br4 1 0.09107800 0.00130100 0.31829000 1.0
Br Br5 1 0.59107800 0.99869900 0.68171000 1.0
Br Br6 1 0.09107800 0.50130100 0.68171000 1.0
Br Br7 1 0.59107800 0.49869900 0.31829000 1.0
O O8 1 0.14685200 0.37185000 0.03189100 1.0
O O9 1 0.64685200 0.62815000 0.96810900 1.0
O O10 1 0.14685200 0.87185000 0.96810900 1.0
O O11 1 0.64685200 0.12815000 0.03189100 1.0
|
[
[
4.991777687509,
0.525632260565,
0.7914360919320004
],
[
2.4733971875089997,
5.1311327394349995,
8.382081908068
],
[
4.991777687509,
3.354014760565,
8.382081908068
],
[
2.473397187509,
2.3027502394350003,
0.7914360919320003
],
[
0.45873811835800005,
0.007359451265000001,
2.91983904422
],
[
2.977118618358,
5.649405548735,
6.253678955780001
],
[
0.4587381183579999,
2.835741951265,
6.25367895578
],
[
2.9771186183580003,
2.821023048735,
2.91983904422
],
[
0.739658426372,
2.10346806525,
0.29255266253800016
],
[
3.258038926372,
3.55329693475,
8.880965337462
],
[
0.7396584263719997,
4.93185056525,
8.880965337462
],
[
3.258038926372,
0.72491443475,
0.2925526625380003
]
] |
[
[
5.036761,
0,
3.084126618360111e-16
],
[
-3.463769575389389e-16,
5.656765,
3.463769575389389e-16
],
[
0,
0,
9.173518
]
] |
[
13,
13,
13,
13,
35,
35,
35,
35,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.583139
| 3.0144
| 0
| 29
| 29
|
[
"Al",
"Br",
"O"
] |
mp-864756
|
mp-864756
|
Yb2MgIn
|
# generated using pymatgen
data_Yb2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45424836
_cell_length_b 5.45424836
_cell_length_c 5.45424836
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2MgIn
_chemical_formula_sum 'Yb2 Mg1 In1'
_cell_volume 114.73336490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.25000000 0.25000000 1
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Yb2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71347200
_cell_length_b 7.71347200
_cell_length_c 7.71347200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2MgIn
_chemical_formula_sum 'Yb8 Mg4 In4'
_cell_volume 458.93346020
_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 0.75000000 0.25000000 0.75000000 1.0
Yb Yb1 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb2 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb3 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb4 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb5 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb6 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.7235176383096125,
3.340031353102993,
8.18137254
],
[
1.5745058794365374,
1.113343784367664,
2.727124179999999
],
[
0,
0,
0
],
[
3.1490117588730753,
2.2266875687353287,
5.454248359999999
]
] |
[
[
4.7235176383096125,
0,
2.7271241800000006
],
[
1.5745058794365376,
4.453375137470657,
2.7271241800000006
],
[
0,
0,
5.45424836
]
] |
[
70,
70,
12,
49
] |
[
1,
1,
1
] | -0.305073
| 0
| 0
| 225
| 225
|
[
"Yb",
"Mg",
"In"
] |
mp-1105397
|
mp-1105397
|
MnFe4SiB2
|
# generated using pymatgen
data_MnFe4SiB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53049600
_cell_length_b 5.53049600
_cell_length_c 6.45754465
_cell_angle_alpha 115.35463243
_cell_angle_beta 115.35463243
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe4SiB2
_chemical_formula_sum 'Mn2 Fe8 Si2 B4'
_cell_volume 157.17560757
_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 0.50000000 0.50000000 0.00000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.03255000 0.53255000 0.72772900 1
Fe Fe3 1 0.69517900 0.19517900 0.72772900 1
Fe Fe4 1 0.19517900 0.03255000 0.72772900 1
Fe Fe5 1 0.53255000 0.69517900 0.72772900 1
Fe Fe6 1 0.96745000 0.46745000 0.27227100 1
Fe Fe7 1 0.30482100 0.80482100 0.27227100 1
Fe Fe8 1 0.80482100 0.96745000 0.27227100 1
Fe Fe9 1 0.46745000 0.30482100 0.27227100 1
Si Si10 1 0.25000000 0.25000000 0.50000000 1
Si Si11 1 0.75000000 0.75000000 0.50000000 1
B B12 1 0.38078500 0.88078500 0.00000000 1
B B13 1 0.61921500 0.11921500 0.00000000 1
B B14 1 0.11921500 0.38078500 0.00000000 1
B B15 1 0.88078500 0.61921500 0.00000000 1
|
# generated using pymatgen
data_MnFe4SiB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53049600
_cell_length_b 5.53049600
_cell_length_c 10.27748800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe4SiB2
_chemical_formula_sum 'Mn4 Fe16 Si4 B8'
_cell_volume 314.35121515
_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 0.50000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.66868550 0.16868550 0.36386450 1.0
Fe Fe5 1 0.33131450 0.83131450 0.36386450 1.0
Fe Fe6 1 0.83131450 0.66868550 0.36386450 1.0
Fe Fe7 1 0.16868550 0.33131450 0.36386450 1.0
Fe Fe8 1 0.83131450 0.33131450 0.13613550 1.0
Fe Fe9 1 0.16868550 0.66868550 0.13613550 1.0
Fe Fe10 1 0.66868550 0.83131450 0.13613550 1.0
Fe Fe11 1 0.33131450 0.16868550 0.13613550 1.0
Fe Fe12 1 0.16868550 0.66868550 0.86386450 1.0
Fe Fe13 1 0.83131450 0.33131450 0.86386450 1.0
Fe Fe14 1 0.33131450 0.16868550 0.86386450 1.0
Fe Fe15 1 0.66868550 0.83131450 0.86386450 1.0
Fe Fe16 1 0.33131450 0.83131450 0.63613550 1.0
Fe Fe17 1 0.66868550 0.16868550 0.63613550 1.0
Fe Fe18 1 0.16868550 0.33131450 0.63613550 1.0
Fe Fe19 1 0.83131450 0.66868550 0.63613550 1.0
Si Si20 1 0.00000000 0.00000000 0.25000000 1.0
Si Si21 1 0.50000000 0.50000000 0.25000000 1.0
Si Si22 1 0.50000000 0.50000000 0.75000000 1.0
Si Si23 1 0.00000000 0.00000000 0.75000000 1.0
B B24 1 0.38078500 0.88078500 0.00000000 1.0
B B25 1 0.61921500 0.11921500 0.00000000 1.0
B B26 1 0.11921500 0.38078500 0.00000000 1.0
B B27 1 0.88078500 0.61921500 0.00000000 1.0
B B28 1 0.88078500 0.38078500 0.50000000 1.0
B B29 1 0.11921500 0.61921500 0.50000000 1.0
B B30 1 0.61921500 0.88078500 0.50000000 1.0
B B31 1 0.38078500 0.11921500 0.50000000 1.0
|
[
[
1.9377650524257415,
2.435070582444762,
-2.368267481328406
],
[
0,
0,
0
],
[
0.9389306823336987,
0.15852309491715397,
4.160019325150366
],
[
1.881404965339766,
3.385619864866734,
1.7917518437102713
],
[
3.2553065986967322,
0.9505492824219723,
2.590736612381054
],
[
-0.43497095102326705,
2.5935936773619157,
3.3610345564795834
],
[
2.9365994225177845,
4.711618069972369,
-2.4390096381505644
],
[
1.994125139511717,
1.4845213000227895,
-0.07074215671046886
],
[
0.620223506154751,
3.9195918824675515,
-0.8697269253812514
],
[
4.3105010558747505,
2.2765474875276075,
-1.6400248694797814
],
[
0.9688825262128707,
1.217535291222381,
2.0446385841641046
],
[
2.906647578638612,
3.6526058736671425,
-0.3236288971643022
],
[
0.1684772892714152,
1.8544767034724572,
-1.1841337407540222
],
[
3.7070528155800684,
3.015664461417066,
-3.5524012219027905
],
[
2.9609058298117943,
0.5805938789723045,
-1.7487997560656425
],
[
0.9146242750396891,
4.2895472859172195,
-2.9877352065911706
]
] |
[
[
4.997769016723849,
0,
-2.368267480985021
],
[
-1.122238911872366,
4.870141164889524,
-2.3682674816717917
],
[
0,
0,
6.457544649656615
]
] |
[
25,
25,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.359262
| 0
| 0.016677
| 140
| 140
|
[
"B",
"Fe",
"Mn",
"Si"
] |
mp-1221672
|
mp-1221672
|
MnAl12Fe
|
# generated using pymatgen
data_MnAl12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96915402
_cell_length_b 4.96915402
_cell_length_c 8.73123900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 98.36287891
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAl12Fe
_chemical_formula_sum 'Mn1 Al12 Fe1'
_cell_volume 213.30356385
_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 0.53948800 0.53948800 0.75000000 1
Al Al1 1 0.96805200 0.60518200 0.25000000 1
Al Al2 1 0.39219200 0.02982100 0.75000000 1
Al Al3 1 0.02982100 0.39219200 0.75000000 1
Al Al4 1 0.60518200 0.96805200 0.25000000 1
Al Al5 1 0.67606900 0.32690300 0.49803600 1
Al Al6 1 0.67606900 0.32690300 0.00196400 1
Al Al7 1 0.32690300 0.67606900 0.49803600 1
Al Al8 1 0.32690300 0.67606900 0.00196400 1
Al Al9 1 0.14373900 0.14373900 0.40086200 1
Al Al10 1 0.85719500 0.85719500 0.59939800 1
Al Al11 1 0.14373900 0.14373900 0.09913800 1
Al Al12 1 0.85719500 0.85719500 0.90060200 1
Fe Fe13 1 0.45745400 0.45745400 0.25000000 1
|
# generated using pymatgen
data_MnAl12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49633200
_cell_length_b 7.52114600
_cell_length_c 8.73123900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAl12Fe
_chemical_formula_sum 'Mn2 Al24 Fe2'
_cell_volume 426.60712809
_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 0.53948800 0.00000000 0.50000000 1.0
Mn Mn1 1 0.03948800 0.50000000 0.50000000 1.0
Al Al2 1 0.78661700 0.18143500 0.00000000 1.0
Al Al3 1 0.21100650 0.18118550 0.50000000 1.0
Al Al4 1 0.21100650 0.81881450 0.50000000 1.0
Al Al5 1 0.78661700 0.81856500 0.00000000 1.0
Al Al6 1 0.50148600 0.17458300 0.24803600 1.0
Al Al7 1 0.50148600 0.17458300 0.75196400 1.0
Al Al8 1 0.50148600 0.82541700 0.24803600 1.0
Al Al9 1 0.50148600 0.82541700 0.75196400 1.0
Al Al10 1 0.14373900 0.00000000 0.15086200 1.0
Al Al11 1 0.85719500 0.00000000 0.34939800 1.0
Al Al12 1 0.14373900 0.00000000 0.84913800 1.0
Al Al13 1 0.85719500 0.00000000 0.65060200 1.0
Al Al14 1 0.28661700 0.68143500 0.00000000 1.0
Al Al15 1 0.71100650 0.68118550 0.50000000 1.0
Al Al16 1 0.71100650 0.31881450 0.50000000 1.0
Al Al17 1 0.28661700 0.31856500 0.00000000 1.0
Al Al18 1 0.00148600 0.67458300 0.24803600 1.0
Al Al19 1 0.00148600 0.67458300 0.75196400 1.0
Al Al20 1 0.00148600 0.32541700 0.24803600 1.0
Al Al21 1 0.00148600 0.32541700 0.75196400 1.0
Al Al22 1 0.64373900 0.50000000 0.15086200 1.0
Al Al23 1 0.35719500 0.50000000 0.34939800 1.0
Al Al24 1 0.64373900 0.50000000 0.84913800 1.0
Al Al25 1 0.35719500 0.50000000 0.65060200 1.0
Fe Fe26 1 0.45745400 0.00000000 0.00000000 1.0
Fe Fe27 1 0.95745400 0.50000000 0.00000000 1.0
|
[
[
2.2908980321313193,
2.6522934129625555,
2.1828097500000005
],
[
2.307608142822901,
4.759249405001091,
6.548429250000001
],
[
-0.1352614337017565,
1.9281397514247043,
2.182809749999999
],
[
1.9273101006486293,
0.14660945538724934,
2.182809749999999
],
[
4.373019924311277,
2.9752658673473844,
6.548429250000001
],
[
1.135820056500423,
3.323768750015167,
4.382767653396
],
[
1.135820056500423,
3.323768750015167,
8.714090846604002
],
[
3.1232303414376466,
1.6071584049648897,
4.382767653396
],
[
3.1232303414376466,
1.6071584049648897,
8.714090846604002
],
[
0.6103776029133617,
0.7066663260087803,
5.231217071982
],
[
3.6400185706684973,
4.214241377239973,
3.497751805878001
],
[
0.6103776029133617,
0.7066663260087803,
7.865641428018001
],
[
3.6400185706684973,
4.214241377239973,
0.8678676941220005
],
[
1.9425463928587856,
2.2489883573561844,
6.548429250000001
]
] |
[
[
4.96915402,
0,
3.0427292825316014e-16
],
[
-0.7227240120455708,
4.916315864231561,
3.0427292825316014e-16
],
[
0,
0,
8.731239
]
] |
[
25,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
26
] |
[
1,
1,
1
] | -0.188399
| 0
| 0
| 38
| 38
|
[
"Al",
"Fe",
"Mn"
] |
mp-30801
|
mp-30801
|
NdZn5
|
# generated using pymatgen
data_NdZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39509000
_cell_length_b 5.39509000
_cell_length_c 4.26684100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000005
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZn5
_chemical_formula_sum 'Nd1 Zn5'
_cell_volume 107.55595963
_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
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1
Zn Zn2 1 0.33333300 0.66666700 0.00000000 1
Zn Zn3 1 0.66666700 0.33333300 0.00000000 1
Zn Zn4 1 0.50000000 0.00000000 0.50000000 1
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NdZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39509000
_cell_length_b 5.39509000
_cell_length_c 4.26684100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZn5
_chemical_formula_sum 'Nd1 Zn5'
_cell_volume 107.55595953
_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 1.0
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.33333333 0.66666667 0.00000000 1.0
Zn Zn3 1 0.66666667 0.33333333 0.00000000 1.0
Zn Zn4 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.1334205,
8.381004854563672e-17,
2.697545
],
[
4.266841000000001,
3.11485666223289,
2.7182241384595316e-9
],
[
4.266841000000001,
1.5574283311164456,
2.6975450013591113
],
[
2.133420500000001,
2.3361424966746673,
1.3487725020386676
],
[
2.133420500000001,
2.3361424966746673,
4.046317502038668
]
] |
[
[
4.266841,
0,
2.612686586560346e-16
],
[
1.788816407800337e-15,
4.672284993349335,
-2.6975449959226636
],
[
0,
0,
5.39509
]
] |
[
60,
30,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.30546
| 0
| 0.002752
| 191
| 191
|
[
"Nd",
"Zn"
] |
mp-1100873
|
mp-1100873
|
YAgSe2
|
# generated using pymatgen
data_YAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71920300
_cell_length_b 5.72338010
_cell_length_c 7.29562751
_cell_angle_alpha 113.04484790
_cell_angle_beta 112.83428199
_cell_angle_gamma 89.96446155
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgSe2
_chemical_formula_sum 'Y2 Ag2 Se4'
_cell_volume 199.28148071
_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 0.99767600 0.00120700 0.00129700 1
Y Y1 1 0.25509300 0.75041100 0.50284600 1
Ag Ag2 1 0.49477700 0.50378400 0.99532700 1
Ag Ag3 1 0.74574900 0.24882600 0.50461700 1
Se Se4 1 0.76540900 0.76173100 0.52752900 1
Se Se5 1 0.23425800 0.23732400 0.47607100 1
Se Se6 1 0.48608100 0.99197200 0.97687900 1
Se Se7 1 0.01228100 0.51481000 0.02821900 1
|
# generated using pymatgen
data_YAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71920300
_cell_length_b 5.72338010
_cell_length_c 7.29562751
_cell_angle_alpha 113.04484790
_cell_angle_beta 112.83428199
_cell_angle_gamma 89.96446155
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgSe2
_chemical_formula_sum 'Y2 Ag2 Se4'
_cell_volume 199.28148077
_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 0.99767600 0.00120700 0.00129700 1.0
Y Y1 1 0.25509300 0.75041100 0.50284600 1.0
Ag Ag2 1 0.49477700 0.50378400 0.99532700 1.0
Ag Ag3 1 0.74574900 0.24882600 0.50461700 1.0
Se Se4 1 0.76540900 0.76173100 0.52752900 1.0
Se Se5 1 0.23425800 0.23732400 0.47607100 1.0
Se Se6 1 0.48608100 0.99197200 0.97687900 1.0
Se Se7 1 0.01228100 0.51481000 0.02821900 1.0
|
[
[
-0.9261304621517603,
5.1759149944794975,
2.2523420856894805
],
[
3.691909010650801,
1.2934125965611925,
5.8810350736617325
],
[
2.196826148406327,
2.5714756059570285,
9.494579577779344
],
[
0.6344171959326522,
3.892711272569133,
5.928740785951205
],
[
1.01267098079202,
1.2347504335929818,
4.903138482322297
],
[
3.3196776538911723,
3.952316590454324,
6.881469961286159
],
[
2.7013223074947326,
0.04160245974459389,
8.28554101205542
],
[
4.75041946933001,
2.514337000931632,
3.485085187962118
]
] |
[
[
5.2709954835072255,
0,
2.2194345153789614
],
[
-0.9395142493544018,
5.182169873516832,
2.2404258850385115
],
[
0,
0,
7.29562751
]
] |
[
39,
39,
47,
47,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.408415
| 0.6779
| 0.040673
| 1
| 1
|
[
"Ag",
"Se",
"Y"
] |
mp-1095601
|
mp-1095601
|
YbCo3
|
# generated using pymatgen
data_YbCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51512658
_cell_length_b 8.51512658
_cell_length_c 8.51512633
_cell_angle_alpha 34.00116115
_cell_angle_beta 34.00116115
_cell_angle_gamma 34.00115288
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCo3
_chemical_formula_sum 'Yb3 Co9'
_cell_volume 172.10143311
_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
Yb Yb0 1 0.85844200 0.85844200 0.85844200 1
Yb Yb1 1 0.14155800 0.14155800 0.14155800 1
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.41728600 0.92029800 0.41728600 1
Co Co4 1 0.41728600 0.41728600 0.92029800 1
Co Co5 1 0.92029800 0.41728600 0.41728600 1
Co Co6 1 0.58271400 0.07970200 0.58271400 1
Co Co7 1 0.58271400 0.58271400 0.07970200 1
Co Co8 1 0.07970200 0.58271400 0.58271400 1
Co Co9 1 0.66581800 0.66581800 0.66581800 1
Co Co10 1 0.33418200 0.33418200 0.33418200 1
Co Co11 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_YbCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97932855
_cell_length_b 4.97932855
_cell_length_c 24.04548335
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCo3
_chemical_formula_sum 'Yb9 Co27'
_cell_volume 516.30426127
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85844200 1.0
Yb Yb1 1 0.33333333 0.66666667 0.80822467 1.0
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb3 1 0.66666667 0.33333333 0.19177533 1.0
Yb Yb4 1 0.00000000 0.00000000 0.14155800 1.0
Yb Yb5 1 0.66666667 0.33333333 0.33333333 1.0
Yb Yb6 1 0.33333333 0.66666667 0.52510867 1.0
Yb Yb7 1 0.66666667 0.33333333 0.47489133 1.0
Yb Yb8 1 0.33333333 0.66666667 0.66666667 1.0
Co Co9 1 0.49899600 0.50100400 0.91829000 1.0
Co Co10 1 0.49899600 0.99799200 0.91829000 1.0
Co Co11 1 0.00200800 0.50100400 0.91829000 1.0
Co Co12 1 0.83433733 0.16566267 0.74837667 1.0
Co Co13 1 0.83433733 0.66867467 0.74837667 1.0
Co Co14 1 0.33132533 0.16566267 0.74837667 1.0
Co Co15 1 0.66666667 0.33333333 0.99915133 1.0
Co Co16 1 0.66666667 0.33333333 0.66751533 1.0
Co Co17 1 0.66666667 0.33333333 0.83333333 1.0
Co Co18 1 0.16566267 0.83433733 0.25162333 1.0
Co Co19 1 0.16566267 0.33132533 0.25162333 1.0
Co Co20 1 0.66867467 0.83433733 0.25162333 1.0
Co Co21 1 0.50100400 0.49899600 0.08171000 1.0
Co Co22 1 0.50100400 0.00200800 0.08171000 1.0
Co Co23 1 0.99799200 0.49899600 0.08171000 1.0
Co Co24 1 0.33333333 0.66666667 0.33248467 1.0
Co Co25 1 0.33333333 0.66666667 0.00084867 1.0
Co Co26 1 0.33333333 0.66666667 0.16666667 1.0
Co Co27 1 0.83232933 0.16767067 0.58495667 1.0
Co Co28 1 0.83232933 0.66465867 0.58495667 1.0
Co Co29 1 0.33534133 0.16767067 0.58495667 1.0
Co Co30 1 0.16767067 0.83232933 0.41504333 1.0
Co Co31 1 0.16767067 0.33534133 0.41504333 1.0
Co Co32 1 0.66465867 0.83232933 0.41504333 1.0
Co Co33 1 0.00000000 0.00000000 0.66581800 1.0
Co Co34 1 0.00000000 0.00000000 0.33418200 1.0
Co Co35 1 1.00000000 1.00000000 0.50000000 1.0
|
[
[
5.940465224467252,
3.6436658408555638,
6.115700580594487
],
[
0.97958904182826,
0.6008443774883241,
5.311151668603394
],
[
0,
0,
0
],
[
5.282854839183305,
1.7711746909718473,
4.034651918225093
],
[
2.8876417645653887,
1.7711746909718478,
3.3023353791913075
],
[
3.9732990265453108,
3.9062142649214437,
4.034651918225092
],
[
1.6371994271122066,
2.47333552737204,
7.392200330972793
],
[
4.032412501730122,
2.4733355273720408,
8.124516870006575
],
[
2.9467552397502006,
0.33829595342244473,
7.392200330972792
],
[
4.607496691476345,
2.8260713045572907,
1.960359039704677
],
[
2.3125575748191665,
1.4184389137865971,
9.466493209493207
],
[
3.4600271331477557,
2.1222551091719435,
5.713426124598942
]
] |
[
[
4.761741418928208,
0,
1.4558629595989436
],
[
2.158312847367303,
4.244510218343888,
1.4558629595989416
],
[
0,
0,
8.51512633
]
] |
[
70,
70,
70,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.039844
| 0
| 0.008227
| 166
| 166
|
[
"Co",
"Yb"
] |
mp-1113343
|
mp-1113343
|
Rb2LaCuCl6
|
# generated using pymatgen
data_Rb2LaCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52618154
_cell_length_b 7.52618154
_cell_length_c 7.52618154
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LaCuCl6
_chemical_formula_sum 'Rb2 La1 Cu1 Cl6'
_cell_volume 301.44568437
_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
La La2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.73981700 0.26018300 0.26018300 1
Cl Cl5 1 0.26018300 0.26018300 0.73981700 1
Cl Cl6 1 0.26018300 0.73981700 0.73981700 1
Cl Cl7 1 0.26018300 0.73981700 0.26018300 1
Cl Cl8 1 0.73981700 0.26018300 0.73981700 1
Cl Cl9 1 0.73981700 0.73981700 0.26018300 1
|
# generated using pymatgen
data_Rb2LaCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.64362801
_cell_length_b 10.64362801
_cell_length_c 10.64362801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LaCuCl6
_chemical_formula_sum 'Rb8 La4 Cu4 Cl24'
_cell_volume 1205.78273977
_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
La La8 1 0.00000000 0.00000000 0.00000000 1.0
La La9 1 0.00000000 0.50000000 0.50000000 1.0
La La10 1 0.50000000 0.00000000 0.50000000 1.0
La La11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.26018300 0.00000000 1.0
Cl Cl17 1 0.76018300 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.73981700 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.76018300 1.0
Cl Cl20 1 0.00000000 0.50000000 0.23981700 1.0
Cl Cl21 1 0.73981700 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.76018300 0.50000000 1.0
Cl Cl23 1 0.76018300 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.23981700 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.26018300 1.0
Cl Cl26 1 0.00000000 0.00000000 0.73981700 1.0
Cl Cl27 1 0.73981700 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.26018300 0.50000000 1.0
Cl Cl29 1 0.26018300 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.73981700 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.26018300 1.0
Cl Cl32 1 0.50000000 0.50000000 0.73981700 1.0
Cl Cl33 1 0.23981700 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.76018300 0.00000000 1.0
Cl Cl35 1 0.26018300 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.23981700 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.76018300 1.0
Cl Cl38 1 0.50000000 0.00000000 0.23981700 1.0
Cl Cl39 1 0.23981700 0.50000000 0.00000000 1.0
|
[
[
2.1726214690444947,
1.5362753737128403,
3.7630907699999967
],
[
6.517864407133486,
4.608826121138525,
11.289272309999998
],
[
0,
0,
0
],
[
4.34524293808899,
3.0725507474256823,
7.526181539999997
],
[
3.3031798124053027,
4.546250552616453,
5.721275261621818
],
[
2.2611166867216164,
1.5988509422349133,
7.526181539999999
],
[
5.387306063772678,
1.5988509422349133,
9.331087818378178
],
[
3.3031798124053013,
4.546250552616453,
9.331087818378178
],
[
5.387306063772678,
1.5988509422349133,
5.721275261621817
],
[
6.429369189456366,
4.546250552616453,
7.526181539999996
]
] |
[
[
6.517864407133487,
0,
3.7630907699999985
],
[
2.1726214690444943,
6.1451014948513665,
3.76309077
],
[
0,
0,
7.526181539999999
]
] |
[
37,
37,
57,
29,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.150024
| 2.1383
| 0.073231
| 225
| 225
|
[
"Cl",
"Cu",
"La",
"Rb"
] |
mp-1112144
|
mp-1112144
|
Cs2NaPrI6
|
# generated using pymatgen
data_Cs2NaPrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89891339
_cell_length_b 8.89891339
_cell_length_c 8.89891339
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaPrI6
_chemical_formula_sum 'Cs2 Na1 Pr1 I6'
_cell_volume 498.30579910
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.75135100 0.24864900 0.24864900 1
I I5 1 0.24864900 0.24864900 0.75135100 1
I I6 1 0.24864900 0.75135100 0.75135100 1
I I7 1 0.24864900 0.75135100 0.24864900 1
I I8 1 0.75135100 0.24864900 0.75135100 1
I I9 1 0.75135100 0.75135100 0.24864900 1
|
# generated using pymatgen
data_Cs2NaPrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.58496401
_cell_length_b 12.58496401
_cell_length_c 12.58496401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaPrI6
_chemical_formula_sum 'Cs8 Na4 Pr4 I24'
_cell_volume 1993.22319949
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr12 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr13 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr14 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.24864900 0.00000000 1.0
I I17 1 0.74864900 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75135100 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74864900 1.0
I I20 1 0.00000000 0.50000000 0.25135100 1.0
I I21 1 0.75135100 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74864900 0.50000000 1.0
I I23 1 0.74864900 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25135100 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24864900 1.0
I I26 1 0.00000000 0.00000000 0.75135100 1.0
I I27 1 0.75135100 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24864900 0.50000000 1.0
I I29 1 0.24864900 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75135100 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24864900 1.0
I I32 1 0.50000000 0.50000000 0.75135100 1.0
I I33 1 0.25135100 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74864900 0.00000000 1.0
I I35 1 0.24864900 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25135100 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74864900 1.0
I I38 1 0.50000000 0.00000000 0.25135100 1.0
I I39 1 0.25135100 0.50000000 0.00000000 1.0
|
[
[
2.568895020605833,
1.8164830892267403,
4.449456695
],
[
7.706685061817499,
5.4494492676802215,
13.348370085000003
],
[
5.137790041211667,
3.6329661784534824,
8.89891339
],
[
0,
0,
0
],
[
3.846401376563073,
5.4592655422944025,
6.662162610510113
],
[
2.5550127119144785,
1.80666681461256,
8.89891339
],
[
6.429178705860259,
1.80666681461256,
11.13566416948989
],
[
3.846401376563073,
5.4592655422944025,
11.135664169489893
],
[
6.429178705860259,
1.80666681461256,
6.662162610510111
],
[
7.720567370508853,
5.459265542294402,
8.898913390000002
]
] |
[
[
7.706685061817501,
0,
4.449456695
],
[
2.568895020605831,
7.265932356906961,
4.449456695000001
],
[
0,
0,
8.89891339
]
] |
[
55,
55,
11,
59,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.687184
| 3.1158
| 0
| 225
| 225
|
[
"Cs",
"I",
"Na",
"Pr"
] |
mp-1018021
|
mp-1018021
|
NbCo3
|
# generated using pymatgen
data_NbCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65422000
_cell_length_b 3.65422000
_cell_length_c 3.65422000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCo3
_chemical_formula_sum 'Nb1 Co3'
_cell_volume 48.79598293
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.00000000 1
Co Co2 1 0.50000000 0.00000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NbCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65422000
_cell_length_b 3.65422000
_cell_length_c 3.65422000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCo3
_chemical_formula_sum 'Nb1 Co3'
_cell_volume 48.79598293
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.00000000 1.0
Co Co2 1 0.50000000 0.00000000 0.50000000 1.0
Co Co3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.8271099999999998,
1.82711,
2.237564413190121e-16
],
[
1.82711,
0,
1.8271100000000002
],
[
-1.1187822065950604e-16,
1.82711,
1.8271100000000002
]
] |
[
[
3.65422,
0,
2.237564413190121e-16
],
[
-2.237564413190121e-16,
3.65422,
2.237564413190121e-16
],
[
0,
0,
3.65422
]
] |
[
41,
27,
27,
27
] |
[
1,
1,
1
] | -0.143817
| 0
| 0.015512
| 221
| 221
|
[
"Co",
"Nb"
] |
mp-676762
|
mp-676762
|
Yb(CeS2)2
|
# generated using pymatgen
data_Yb(CeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38294864
_cell_length_b 7.38294864
_cell_length_c 7.38294864
_cell_angle_alpha 109.67949433
_cell_angle_beta 109.67949433
_cell_angle_gamma 109.05547147
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(CeS2)2
_chemical_formula_sum 'Yb2 Ce4 S8'
_cell_volume 309.77796061
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.00000000 1
Yb Yb1 1 0.25000000 0.75000000 0.50000000 1
Ce Ce2 1 0.00316800 0.62500000 0.87816800 1
Ce Ce3 1 0.87500000 0.99683200 0.62183200 1
Ce Ce4 1 0.74683200 0.12500000 0.12183200 1
Ce Ce5 1 0.37500000 0.25316800 0.37816800 1
S S6 1 0.12421500 0.37599700 0.10350600 1
S S7 1 0.12599700 0.37421500 0.60350600 1
S S8 1 0.77070900 0.52249100 0.39649400 1
S S9 1 0.62400300 0.72750900 0.74821800 1
S S10 1 0.27249100 0.02070900 0.89649400 1
S S11 1 0.47750900 0.87400300 0.24821800 1
S S12 1 0.97929100 0.87578500 0.25178200 1
S S13 1 0.62578500 0.22929100 0.75178200 1
|
# generated using pymatgen
data_Yb(CeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50316799
_cell_length_b 8.50316799
_cell_length_c 8.56877999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(CeS2)2
_chemical_formula_sum 'Yb4 Ce8 S16'
_cell_volume 619.55592005
_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 0.50000000 1.0
Yb Yb1 1 0.50000000 0.00000000 0.25000000 1.0
Yb Yb2 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb3 1 0.00000000 0.50000000 0.75000000 1.0
Ce Ce4 1 0.75000000 0.12816800 0.87500000 1.0
Ce Ce5 1 0.37183200 0.25000000 0.62500000 1.0
Ce Ce6 1 0.75000000 0.37183200 0.37500000 1.0
Ce Ce7 1 0.12816800 0.25000000 0.12500000 1.0
Ce Ce8 1 0.25000000 0.62816800 0.37500000 1.0
Ce Ce9 1 0.87183200 0.75000000 0.12500000 1.0
Ce Ce10 1 0.25000000 0.87183200 0.87500000 1.0
Ce Ce11 1 0.62816800 0.75000000 0.62500000 1.0
S S12 1 0.17764400 0.92586200 0.19835300 1.0
S S13 1 0.42586200 0.17764400 0.94835300 1.0
S S14 1 0.07413800 0.32235600 0.44835300 1.0
S S15 1 0.42586200 0.32235600 0.30164700 1.0
S S16 1 0.32235600 0.57413800 0.69835300 1.0
S S17 1 0.32235600 0.92586200 0.55164700 1.0
S S18 1 0.07413800 0.17764400 0.80164700 1.0
S S19 1 0.17764400 0.57413800 0.05164700 1.0
S S20 1 0.67764400 0.42586200 0.69835300 1.0
S S21 1 0.92586200 0.67764400 0.44835300 1.0
S S22 1 0.57413800 0.82235600 0.94835300 1.0
S S23 1 0.92586200 0.82235600 0.80164700 1.0
S S24 1 0.82235600 0.07413800 0.19835300 1.0
S S25 1 0.82235600 0.42586200 0.05164700 1.0
S S26 1 0.57413800 0.67764400 0.30164700 1.0
S S27 1 0.67764400 0.07413800 0.55164700 1.0
|
[
[
-1.7512881821898512,
3.017855683215144,
2.4862691783632385
],
[
2.60021537808278,
1.5089278416075727,
3.691474319912652
],
[
-1.7688942896647046,
4.507662391213866,
-1.1802100992373648
],
[
1.3154515108376013,
2.263391762411359,
0.024995042354614715
],
[
6.093680954735341,
0.019121133608851197,
2.4233446882442893
],
[
1.258046972043183,
5.2812474456265015,
3.704408725015547
],
[
5.277753781815808,
1.644677025949956,
-2.732847026057913
],
[
0.056847721529574693,
4.651777071510121,
1.0140085071755665
],
[
3.7540899754283714,
0.7604815250361173,
0.958627293993271
],
[
-1.6797238127127605,
5.910717819742884,
3.4793847516545497
],
[
0.2844720973319907,
0.749725887381138,
2.219213648863512
],
[
3.0343174167313562,
3.7770576374415787,
-1.684687338083687
],
[
3.015783081516383,
3.7663019997865987,
2.006786981916935
],
[
0.05303003426211694,
2.8821064988727616,
4.6845898932919345
]
] |
[
[
6.9517189383554125,
0,
-2.4862691785379347
],
[
-3.5025763643797023,
6.035711366430288,
-2.4104102832735235
],
[
0,
0,
7.38294864
]
] |
[
70,
70,
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.355375
| 0
| 0.021675
| 122
| 122
|
[
"Ce",
"S",
"Yb"
] |
mp-1101677
|
mp-1101677
|
NaV2O5
|
# generated using pymatgen
data_NaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71284400
_cell_length_b 6.52949700
_cell_length_c 11.32932000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O5
_chemical_formula_sum 'Na2 V4 O10'
_cell_volume 274.65674735
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.40696200 0.00000000 1
Na Na1 1 0.00000000 0.59303800 0.50000000 1
V V2 1 0.00000000 0.07996300 0.15122000 1
V V3 1 0.50000000 0.92003700 0.34878000 1
V V4 1 0.50000000 0.92003700 0.65122000 1
V V5 1 0.00000000 0.07996300 0.84878000 1
O O6 1 0.00000000 0.98469600 0.00000000 1
O O7 1 0.00000000 0.33354700 0.13427900 1
O O8 1 0.50000000 0.00829500 0.18113300 1
O O9 1 0.00000000 0.99170500 0.31886700 1
O O10 1 0.50000000 0.66645300 0.36572100 1
O O11 1 0.50000000 0.01530400 0.50000000 1
O O12 1 0.50000000 0.66645300 0.63427900 1
O O13 1 0.00000000 0.99170500 0.68113300 1
O O14 1 0.50000000 0.00829500 0.81886700 1
O O15 1 0.00000000 0.33354700 0.86572100 1
|
# generated using pymatgen
data_NaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71284400
_cell_length_b 6.52949700
_cell_length_c 11.32932000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O5
_chemical_formula_sum 'Na2 V4 O10'
_cell_volume 274.65674735
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.59303800 0.00000000 1.0
Na Na1 1 0.00000000 0.40696200 0.50000000 1.0
V V2 1 0.00000000 0.92003700 0.15122000 1.0
V V3 1 0.50000000 0.07996300 0.34878000 1.0
V V4 1 0.50000000 0.07996300 0.65122000 1.0
V V5 1 0.00000000 0.92003700 0.84878000 1.0
O O6 1 0.00000000 0.01530400 0.00000000 1.0
O O7 1 0.00000000 0.66645300 0.13427900 1.0
O O8 1 0.50000000 0.99170500 0.18113300 1.0
O O9 1 0.00000000 0.00829500 0.31886700 1.0
O O10 1 0.50000000 0.33354700 0.36572100 1.0
O O11 1 0.50000000 0.98469600 0.50000000 1.0
O O12 1 0.50000000 0.33354700 0.63427900 1.0
O O13 1 0.00000000 0.00829500 0.68113300 1.0
O O14 1 0.50000000 0.99170500 0.81886700 1.0
O O15 1 0.00000000 0.66645300 0.86572100 1.0
|
[
[
1.8564219999999998,
2.657257158114,
2.763831366681215e-16
],
[
-2.371063063948271e-16,
3.8722398418859996,
5.66466
],
[
-3.197051719830696e-17,
0.522118168611,
1.7132197703999998
],
[
1.8564219999999996,
6.007378831389,
3.9514402295999997
],
[
1.8564219999999996,
6.007378831389,
7.3778797704
],
[
-3.197051719830696e-17,
0.522118168611,
9.616100229599999
],
[
-3.9369759017425647e-16,
6.429569577912,
3.9369759017425647e-16
],
[
-1.3335755411807575e-16,
2.177894135859,
1.5212897602800002
],
[
1.856422,
0.054162177615,
2.05211371956
],
[
-3.9649990318205925e-16,
6.475334822384999,
3.61254628044
],
[
1.8564219999999998,
4.351602864140999,
4.14337023972
],
[
1.856422,
0.099927422088,
5.66466
],
[
1.8564219999999998,
4.351602864140999,
7.185949760280001
],
[
-3.9649990318205925e-16,
6.475334822384999,
7.71677371956
],
[
1.856422,
0.054162177615,
9.27720628044
],
[
-1.3335755411807575e-16,
2.177894135859,
9.808030239719999
]
] |
[
[
3.712844,
0,
2.273461260166728e-16
],
[
-3.9981638005461227e-16,
6.529497,
3.9981638005461227e-16
],
[
0,
0,
11.32932
]
] |
[
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.338443
| 0.6697
| 0.078902
| 59
| 59
|
[
"Na",
"O",
"V"
] |
mp-12385
|
mp-12385
|
Ba2YTaO6
|
# generated using pymatgen
data_Ba2YTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04146330
_cell_length_b 6.04146330
_cell_length_c 6.04146330
_cell_angle_alpha 120.17512956
_cell_angle_beta 120.17512956
_cell_angle_gamma 89.69693342
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YTaO6
_chemical_formula_sum 'Ba2 Y1 Ta1 O6'
_cell_volume 155.50834732
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.50000000 1
Ba Ba1 1 0.25000000 0.75000000 0.50000000 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.70898900 0.76140500 0.47039400 1
O O5 1 0.76140500 0.29101100 0.05241600 1
O O6 1 0.23859500 0.70898900 0.94758400 1
O O7 1 0.29101100 0.23859500 0.52960600 1
O O8 1 0.26449800 0.26449800 0.00000000 1
O O9 1 0.73550200 0.73550200 0.00000000 1
|
# generated using pymatgen
data_Ba2YTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02546400
_cell_length_b 6.02546400
_cell_length_c 8.56648600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YTaO6
_chemical_formula_sum 'Ba4 Y2 Ta2 O12'
_cell_volume 311.01669461
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00000000 0.25000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.25000000 1.0
Ba Ba2 1 0.00000000 0.50000000 0.75000000 1.0
Ba Ba3 1 0.50000000 0.00000000 0.75000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta6 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.70898900 0.23859500 0.00000000 1.0
O O9 1 0.76140500 0.70898900 0.00000000 1.0
O O10 1 0.23859500 0.29101100 0.00000000 1.0
O O11 1 0.29101100 0.76140500 0.00000000 1.0
O O12 1 0.00000000 0.00000000 0.26449800 1.0
O O13 1 0.50000000 0.50000000 0.23550200 1.0
O O14 1 0.20898900 0.73859500 0.50000000 1.0
O O15 1 0.26140500 0.20898900 0.50000000 1.0
O O16 1 0.73859500 0.79101100 0.50000000 1.0
O O17 1 0.79101100 0.26140500 0.50000000 1.0
O O18 1 0.50000000 0.50000000 0.76449800 1.0
O O19 1 0.00000000 0.00000000 0.73550200 1.0
|
[
[
3.484932903958723,
1.2321055579044482,
0.015978114576963076
],
[
0.009192438889647355,
3.696316673713345,
0.01597811497480151
],
[
0,
0,
0
],
[
1.7470626714241853,
2.464211115808897,
-3.004753535224118
],
[
3.290456094764518,
1.1758969023528474,
-2.84725637410895
],
[
2.7510548819031544,
3.494197149572468,
-4.4181715696931825
],
[
0.7430704609452163,
1.4342250820453262,
-1.5913355007550507
],
[
0.2036692480838528,
3.7525253292649454,
-3.1622506963392842
],
[
0.9241891649327083,
1.3035578234184433,
1.6064073187273833
],
[
2.5699361779156624,
3.624864408199351,
-1.5744510891756176
]
] |
[
[
5.222803136493261,
0,
-3.0047535356219557
],
[
-1.7286777936448903,
4.928422231617793,
-3.0047535348262797
],
[
0,
0,
6.0414633
]
] |
[
56,
56,
39,
73,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.572618
| 3.4657
| 0
| 87
| 87
|
[
"Ba",
"Y",
"Ta",
"O"
] |
mp-1215352
|
mp-1215352
|
Zr5V5Si6
|
# generated using pymatgen
data_Zr5V5Si6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13044192
_cell_length_b 7.72536795
_cell_length_c 7.56236512
_cell_angle_alpha 120.71561376
_cell_angle_beta 89.92819060
_cell_angle_gamma 90.14059119
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5V5Si6
_chemical_formula_sum 'Zr5 V5 Si6'
_cell_volume 257.68185204
_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 0.75062500 0.75371700 0.75506500 1
Zr Zr1 1 0.75062500 0.99865200 0.24493500 1
Zr Zr2 1 0.25021300 0.74153100 0.00000000 1
Zr Zr3 1 0.24960000 0.24135900 0.23950500 1
Zr Zr4 1 0.24960000 0.00185400 0.76049500 1
V V5 1 0.50044000 0.33291000 0.66502100 1
V V6 1 0.50044000 0.66788900 0.33497900 1
V V7 1 0.99930500 0.66763400 0.33505400 1
V V8 1 0.99930500 0.33258100 0.66494600 1
V V9 1 0.75025700 0.26705500 0.00000000 1
Si Si10 1 0.75014500 0.58805500 0.00000000 1
Si Si11 1 0.75040900 0.39893600 0.38986300 1
Si Si12 1 0.75040900 0.00907300 0.61013700 1
Si Si13 1 0.24975300 0.40083800 0.00000000 1
Si Si14 1 0.24943800 0.59662100 0.59532700 1
Si Si15 1 0.24943800 0.00129400 0.40467300 1
|
# generated using pymatgen
data_Zr5V5Si6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72536795
_cell_length_b 13.00292889
_cell_length_c 5.13044192
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5V5Si6
_chemical_formula_sum 'Zr10 V10 Si12'
_cell_volume 515.36525557
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.37618450 0.62246750 0.50000000 1.0
Zr Zr1 1 0.37618450 0.37753250 0.50000000 1.0
Zr Zr2 1 0.24153100 0.50000000 0.00000000 1.0
Zr Zr3 1 0.62160650 0.38024750 0.00000000 1.0
Zr Zr4 1 0.62160650 0.61975250 0.00000000 1.0
Zr Zr5 1 0.87618450 0.12246750 0.50000000 1.0
Zr Zr6 1 0.87618450 0.87753250 0.50000000 1.0
Zr Zr7 1 0.74153100 0.00000000 0.00000000 1.0
Zr Zr8 1 0.12160650 0.88024750 0.00000000 1.0
Zr Zr9 1 0.12160650 0.11975250 0.00000000 1.0
V V10 1 0.00039950 0.66748950 0.24981500 1.0
V V11 1 0.00039950 0.33251050 0.24981500 1.0
V V12 1 0.00039950 0.33251050 0.75018500 1.0
V V13 1 0.00039950 0.66748950 0.75018500 1.0
V V14 1 0.76705500 0.50000000 0.50000000 1.0
V V15 1 0.50039950 0.16748950 0.24981500 1.0
V V16 1 0.50039950 0.83251050 0.24981500 1.0
V V17 1 0.50039950 0.83251050 0.75018500 1.0
V V18 1 0.50039950 0.16748950 0.75018500 1.0
V V19 1 0.26705500 0.00000000 0.50000000 1.0
Si Si20 1 0.08805500 0.50000000 0.50000000 1.0
Si Si21 1 0.70400450 0.30506850 0.50000000 1.0
Si Si22 1 0.70400450 0.69493150 0.50000000 1.0
Si Si23 1 0.90083800 0.50000000 0.00000000 1.0
Si Si24 1 0.79895750 0.20233650 0.00000000 1.0
Si Si25 1 0.79895750 0.79766350 0.00000000 1.0
Si Si26 1 0.58805500 0.00000000 0.50000000 1.0
Si Si27 1 0.20400450 0.80506850 0.50000000 1.0
Si Si28 1 0.20400450 0.19493150 0.50000000 1.0
Si Si29 1 0.40083800 0.00000000 0.00000000 1.0
Si Si30 1 0.29895750 0.70233650 0.00000000 1.0
Si Si31 1 0.29895750 0.29766350 0.00000000 1.0
|
[
[
1.2899631646816683,
5.005875773438944,
4.828014922485348
],
[
1.293394912189929,
6.632632477304278,
2.0899384136968644
],
[
3.8571251141685488,
4.9249414145547386,
2.9308594397685828
],
[
3.8532622378037913,
1.603006394709752,
-0.8540105557893932
],
[
3.8499065692102223,
0.012313499209857021,
1.8233651326070617
],
[
2.56762590464429,
2.211050173653452,
3.8500892297112776
],
[
2.5723192451165353,
4.435841787363643,
0.10542990851398981
],
[
0.01291977406339214,
4.434148183103387,
0.100648796591588
],
[
0.008225396788258319,
2.208865092078456,
3.8461504728522673
],
[
1.2850326176152063,
1.7736685714608234,
1.0553893847681395
],
[
1.290104709461129,
3.905617463782346,
2.3220374722223007
],
[
1.2861005559450398,
2.649567486938252,
-1.3725031745171326
],
[
1.2806382439895705,
0.06025910373842111,
2.9856927629593604
],
[
3.8547117171299234,
2.6621997822441577,
1.5865075953907883
],
[
3.8590708912818394,
3.962509283756259,
-2.143022165328178
],
[
3.850729854072581,
0.008594211422629441,
4.512012328507011
]
] |
[
[
5.130437890584487,
0,
0.006430034859303812
],
[
0.014010849851021754,
6.6415853343349625,
-3.6164231658247457
],
[
0,
0,
7.56236512
]
] |
[
40,
40,
40,
40,
40,
23,
23,
23,
23,
23,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.660612
| 0
| 0.076865
| 38
| 38
|
[
"Si",
"V",
"Zr"
] |
mp-1023936
|
mp-1023936
|
WSe2
|
# generated using pymatgen
data_WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32561245
_cell_length_b 3.32561245
_cell_length_c 17.52708500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000904
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSe2
_chemical_formula_sum 'W1 Se2'
_cell_volume 167.87404724
_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
W W0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 0.33333300 0.66666700 0.09587600 1
Se Se2 1 0.33333300 0.66666700 0.90412400 1
|
# generated using pymatgen
data_WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32561245
_cell_length_b 3.32561245
_cell_length_c 17.52708500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSe2
_chemical_formula_sum 'W1 Se2'
_cell_volume 167.87406207
_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
W W0 1 0.00000000 0.00000000 0.00000000 1.0
Se Se1 1 0.33333333 0.66666667 0.09587600 1.0
Se Se2 1 0.33333333 0.66666667 0.90412400 1.0
|
[
[
0,
0,
0
],
[
1.6628059977948972,
0.9600216653395739,
15.84665819854
],
[
1.6628059977948972,
0.9600216653395739,
1.68042680146
]
] |
[
[
3.3256119955897936,
0,
9.42069205974935e-16
],
[
-1.662805997794897,
2.8800649960187217,
2.0363503210485435e-16
],
[
0,
0,
17.527085
]
] |
[
74,
34,
34
] |
[
1,
1,
1
] | -0.870766
| 1.5378
| 0.001447
| 187
| 187
|
[
"W",
"Se"
] |
mp-18807
|
mp-18807
|
V2Zn2O7
|
# generated using pymatgen
data_V2Zn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09547375
_cell_length_b 5.51410624
_cell_length_c 5.51410564
_cell_angle_alpha 101.14455161
_cell_angle_beta 101.47366089
_cell_angle_gamma 101.47366580
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Zn2O7
_chemical_formula_sum 'V2 Zn2 O7'
_cell_volume 144.35999520
_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 0.90335200 0.22334300 0.22334400 1
V V1 1 0.09664800 0.77665600 0.77665600 1
Zn Zn2 1 0.50000000 0.31608000 0.68391900 1
Zn Zn3 1 0.50000000 0.68392100 0.31608000 1
O O4 1 0.22497100 0.41906600 0.41906600 1
O O5 1 0.77502700 0.58093400 0.58093300 1
O O6 1 0.29046500 0.95255500 0.61915100 1
O O7 1 0.70953500 0.38084900 0.04744600 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.70953500 0.04744700 0.38084900 1
O O10 1 0.29046500 0.61915000 0.95255400 1
|
# generated using pymatgen
data_V2Zn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00406532
_cell_length_b 8.51848146
_cell_length_c 5.09547375
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.25244938
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Zn2O7
_chemical_formula_sum 'V4 Zn4 O14'
_cell_volume 288.71999011
_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 0.72334400 0.50000000 0.90335200 1.0
V V1 1 0.27665600 0.50000000 0.09664800 1.0
V V2 1 0.22334400 0.00000000 0.90335200 1.0
V V3 1 0.77665600 0.00000000 0.09664800 1.0
Zn Zn4 1 0.00000000 0.31608000 0.50000000 1.0
Zn Zn5 1 0.00000000 0.68392000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.81608000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.18392000 0.50000000 1.0
O O8 1 0.91906650 0.50000000 0.22497100 1.0
O O9 1 0.08093350 0.50000000 0.77502900 1.0
O O10 1 0.28585350 0.66670150 0.29046500 1.0
O O11 1 0.71414650 0.66670150 0.70953500 1.0
O O12 1 0.50000000 0.50000000 0.00000000 1.0
O O13 1 0.71414650 0.33329850 0.70953500 1.0
O O14 1 0.28585350 0.33329850 0.29046500 1.0
O O15 1 0.41906650 0.00000000 0.22497100 1.0
O O16 1 0.58093350 0.00000000 0.77502900 1.0
O O17 1 0.78585350 0.16670150 0.29046500 1.0
O O18 1 0.21414650 0.16670150 0.70953500 1.0
O O19 1 0.00000000 0.00000000 0.00000000 1.0
O O20 1 0.21414650 0.83329850 0.70953500 1.0
O O21 1 0.78585350 0.83329850 0.29046500 1.0
|
[
[
4.21273611382835,
1.170917442894949,
0.07788661603102524
],
[
-0.554634213938679,
4.071764315555085,
3.356847844764243
],
[
2.074683997943125,
1.6571085073193943,
2.9275362630005297
],
[
1.5834152308535077,
3.5855837365046423,
0.5071905521017754
],
[
0.5637436404586312,
2.197031870818493,
1.6361105199963124
],
[
3.094346936590354,
3.045655130318542,
1.7986193880568204
],
[
0.17829818566777397,
4.993947716368089,
2.1044278363611055
],
[
3.0345258270600146,
1.9966721016960387,
-0.8634536741043783
],
[
0,
0,
0
],
[
3.4797997075823397,
0.24874977014294894,
1.330303427053177
],
[
0.6235760728296561,
3.2460096567539956,
4.298188134899647
]
] |
[
[
4.993647083327216,
0,
-1.013578583098839
],
[
-1.3355465189840647,
5.2426870011370355,
-1.0657936618995547
],
[
0,
0,
5.51410564
]
] |
[
23,
23,
30,
30,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.138217
| 2.3339
| 0.032292
| 12
| 12
|
[
"V",
"Zn",
"O"
] |
mp-1102240
|
mp-1102240
|
SrF2
|
# generated using pymatgen
data_SrF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06909400
_cell_length_b 4.42610200
_cell_length_c 12.25791000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrF2
_chemical_formula_sum 'Sr4 F8'
_cell_volume 220.76771825
_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 0.25000000 0.43275100 0.63672300 1
Sr Sr1 1 0.25000000 0.06724900 0.13672300 1
Sr Sr2 1 0.75000000 0.56724900 0.36327700 1
Sr Sr3 1 0.75000000 0.93275100 0.86327700 1
F F4 1 0.25000000 0.79589700 0.96181700 1
F F5 1 0.25000000 0.70410300 0.46181700 1
F F6 1 0.75000000 0.20410300 0.03818300 1
F F7 1 0.75000000 0.29589700 0.53818300 1
F F8 1 0.25000000 0.56363500 0.22866000 1
F F9 1 0.25000000 0.93636500 0.72866000 1
F F10 1 0.75000000 0.43636500 0.77134000 1
F F11 1 0.75000000 0.06363500 0.27134000 1
|
# generated using pymatgen
data_SrF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06909400
_cell_length_b 4.42610200
_cell_length_c 12.25791000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrF2
_chemical_formula_sum 'Sr4 F8'
_cell_volume 220.76771825
_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 0.25000000 0.43275100 0.63672300 1.0
Sr Sr1 1 0.25000000 0.06724900 0.13672300 1.0
Sr Sr2 1 0.75000000 0.56724900 0.36327700 1.0
Sr Sr3 1 0.75000000 0.93275100 0.86327700 1.0
F F4 1 0.25000000 0.79589700 0.96181700 1.0
F F5 1 0.25000000 0.70410300 0.46181700 1.0
F F6 1 0.75000000 0.20410300 0.03818300 1.0
F F7 1 0.75000000 0.29589700 0.53818300 1.0
F F8 1 0.25000000 0.56363500 0.22866000 1.0
F F9 1 0.25000000 0.93636500 0.72866000 1.0
F F10 1 0.75000000 0.43636500 0.77134000 1.0
F F11 1 0.75000000 0.06363500 0.27134000 1.0
|
[
[
1.0172734999999997,
1.9154000666020001,
7.804893228930001
],
[
1.0172735,
0.29765093339800003,
1.6759382289300002
],
[
3.0518205,
2.5107019333980003,
4.453016771070001
],
[
3.0518204999999994,
4.1284510666020005,
10.58197177107
],
[
1.0172734999999997,
3.522721303494,
11.789866222470001
],
[
1.0172734999999997,
3.1164316965060004,
5.66091122247
],
[
3.0518205,
0.9033806965060001,
0.4680437775300003
],
[
3.0518205,
1.309670303494,
6.5969987775300005
],
[
1.0172734999999997,
2.49470600077,
2.8028937006000003
],
[
1.0172734999999997,
4.14444699923,
8.9318487006
],
[
3.0518205,
1.93139599923,
9.4550162994
],
[
3.0518205,
0.28165500077,
3.3260612994000005
]
] |
[
[
4.069094,
0,
2.4916014712648497e-16
],
[
-2.7102058234998494e-16,
4.426102,
2.7102058234998494e-16
],
[
0,
0,
12.25791
]
] |
[
38,
38,
38,
38,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -4.167986
| 6.3522
| 0.064573
| 62
| 62
|
[
"F",
"Sr"
] |
mp-1113559
|
mp-1113559
|
Rb2CuSbCl6
|
# generated using pymatgen
data_Rb2CuSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36384396
_cell_length_b 7.36384396
_cell_length_c 7.36384396
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CuSbCl6
_chemical_formula_sum 'Rb2 Cu1 Sb1 Cl6'
_cell_volume 282.35711375
_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
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.74235200 0.25764800 0.25764800 1
Cl Cl5 1 0.25764800 0.25764800 0.74235200 1
Cl Cl6 1 0.25764800 0.74235200 0.74235200 1
Cl Cl7 1 0.25764800 0.74235200 0.25764800 1
Cl Cl8 1 0.74235200 0.25764800 0.74235200 1
Cl Cl9 1 0.74235200 0.74235200 0.25764800 1
|
# generated using pymatgen
data_Rb2CuSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41404800
_cell_length_b 10.41404800
_cell_length_c 10.41404800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CuSbCl6
_chemical_formula_sum 'Rb8 Cu4 Sb4 Cl24'
_cell_volume 1129.42845483
_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
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25764800 0.00000000 1.0
Cl Cl17 1 0.75764800 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74235200 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75764800 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24235200 1.0
Cl Cl21 1 0.74235200 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75764800 0.50000000 1.0
Cl Cl23 1 0.75764800 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24235200 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25764800 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74235200 1.0
Cl Cl27 1 0.74235200 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25764800 0.50000000 1.0
Cl Cl29 1 0.25764800 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74235200 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25764800 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74235200 1.0
Cl Cl33 1 0.24235200 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75764800 0.00000000 1.0
Cl Cl35 1 0.25764800 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24235200 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75764800 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24235200 1.0
Cl Cl39 1 0.24235200 0.50000000 0.00000000 1.0
|
[
[
2.1257586462881974,
1.503138353956323,
3.6819219799999994
],
[
6.377275938864599,
4.509415061868966,
11.04576594
],
[
4.251517292576399,
3.0062767079126447,
7.36384396
],
[
0,
0,
0
],
[
3.221153573685924,
4.463431053344734,
5.579201648606081
],
[
2.1907898547954483,
1.5491223624805548,
7.3638439600000005
],
[
5.281881011466875,
1.5491223624805541,
9.14848627139392
],
[
3.221153573685924,
4.463431053344734,
9.148486271393919
],
[
5.281881011466874,
1.5491223624805535,
5.579201648606081
],
[
6.31224473035735,
4.463431053344734,
7.363843960000001
]
] |
[
[
6.377275938864599,
0,
3.681921980000001
],
[
2.1257586462882,
6.012553415825287,
3.6819219800000007
],
[
0,
0,
7.36384396
]
] |
[
37,
37,
29,
51,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.588268
| 0.9346
| 0
| 225
| 225
|
[
"Cl",
"Cu",
"Rb",
"Sb"
] |
mp-979044
|
mp-979044
|
Tm2CuAu
|
# generated using pymatgen
data_Tm2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93191848
_cell_length_b 4.93191848
_cell_length_c 4.93191848
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CuAu
_chemical_formula_sum 'Tm2 Cu1 Au1'
_cell_volume 84.82671916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97478600
_cell_length_b 6.97478600
_cell_length_c 6.97478600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CuAu
_chemical_formula_sum 'Tm8 Cu4 Au4'
_cell_volume 339.30687706
_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 0.75000000 0.25000000 0.75000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.00000000 1.0
Au Au13 1 0.00000000 0.50000000 0.50000000 1.0
Au Au14 1 0.50000000 0.00000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.271166693073936,
3.020170932250701,
7.39787772
],
[
1.423722231024645,
1.006723644083566,
2.4659592399999997
],
[
2.8474444620492907,
2.013447288167134,
4.931918479999999
],
[
0,
0,
0
]
] |
[
[
4.271166693073936,
0,
2.46595924
],
[
1.4237222310246451,
4.026894576334268,
2.4659592400000006
],
[
0,
0,
4.93191848
]
] |
[
69,
69,
29,
79
] |
[
1,
1,
1
] | -0.585353
| 0
| 0.013914
| 225
| 225
|
[
"Tm",
"Cu",
"Au"
] |
mp-1206801
|
mp-1206801
|
RbEuCl3
|
# generated using pymatgen
data_RbEuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65582500
_cell_length_b 5.65582500
_cell_length_c 5.65582500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbEuCl3
_chemical_formula_sum 'Rb1 Eu1 Cl3'
_cell_volume 180.92054601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1
Cl Cl2 1 0.50000000 0.00000000 0.00000000 1
Cl Cl3 1 0.00000000 0.50000000 0.00000000 1
Cl Cl4 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_RbEuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65582500
_cell_length_b 5.65582500
_cell_length_c 5.65582500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbEuCl3
_chemical_formula_sum 'Rb1 Eu1 Cl3'
_cell_volume 180.92054601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl2 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl3 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl4 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.8279125,
2.8279125,
2.8279125000000005
],
[
0,
0,
0
],
[
2.8279125,
0,
1.7315969956968948e-16
],
[
-1.7315969956968948e-16,
2.8279125,
1.7315969956968948e-16
],
[
0,
0,
2.8279125
]
] |
[
[
5.655825,
0,
3.4631939913937897e-16
],
[
-3.4631939913937897e-16,
5.655825,
3.4631939913937897e-16
],
[
0,
0,
5.655825
]
] |
[
37,
63,
17,
17,
17
] |
[
1,
1,
1
] | -2.547033
| 0.5872
| 0.03747
| 221
| 221
|
[
"Cl",
"Eu",
"Rb"
] |
mp-863672
|
mp-863672
|
ErMgCd2
|
# generated using pymatgen
data_ErMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08189583
_cell_length_b 5.08189583
_cell_length_c 5.08189583
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMgCd2
_chemical_formula_sum 'Er1 Mg1 Cd2'
_cell_volume 92.80305579
_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 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.25000000 0.25000000 0.25000000 1
Cd Cd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ErMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18688601
_cell_length_b 7.18688601
_cell_length_c 7.18688601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMgCd2
_chemical_formula_sum 'Er4 Mg4 Cd8'
_cell_volume 371.21222400
_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 0.50000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.50000000 1.0
Er Er2 1 0.50000000 0.50000000 0.50000000 1.0
Er Er3 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.9340339254441368,
2.074675284912933,
5.081895829999999
],
[
0,
0,
0
],
[
4.401050888166204,
3.1120129273694,
7.622843744999999
],
[
1.4670169627220677,
1.037337642456466,
2.5409479149999976
]
] |
[
[
4.401050888166205,
0,
2.5409479149999994
],
[
1.467016962722067,
4.1493505698258675,
2.540947915
],
[
0,
0,
5.081895829999999
]
] |
[
68,
12,
48,
48
] |
[
1,
1,
1
] | -0.287534
| 0
| 0
| 225
| 225
|
[
"Er",
"Mg",
"Cd"
] |
mp-1217775
|
mp-1217775
|
Ta2Co3Si
|
# generated using pymatgen
data_Ta2Co3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85464174
_cell_length_b 4.85464174
_cell_length_c 7.56431700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999648
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Co3Si
_chemical_formula_sum 'Ta4 Co6 Si2'
_cell_volume 154.38842590
_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 0.33333300 0.66666700 0.44047000 1
Ta Ta1 1 0.66666700 0.33333300 0.55953000 1
Ta Ta2 1 0.66666700 0.33333300 0.94047000 1
Ta Ta3 1 0.33333300 0.66666700 0.05953000 1
Co Co4 1 0.83046400 0.16953600 0.25000000 1
Co Co5 1 0.83046400 0.66092900 0.25000000 1
Co Co6 1 0.33907100 0.16953600 0.25000000 1
Co Co7 1 0.16953600 0.83046400 0.75000000 1
Co Co8 1 0.16953600 0.33907100 0.75000000 1
Co Co9 1 0.66092900 0.83046400 0.75000000 1
Si Si10 1 0.00000000 0.00000000 0.50000000 1
Si Si11 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ta2Co3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85464174
_cell_length_b 4.85464174
_cell_length_c 7.56431700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Co3Si
_chemical_formula_sum 'Ta4 Co6 Si2'
_cell_volume 154.38842032
_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 0.33333333 0.66666667 0.44047000 1.0
Ta Ta1 1 0.66666667 0.33333333 0.55953000 1.0
Ta Ta2 1 0.66666667 0.33333333 0.94047000 1.0
Ta Ta3 1 0.33333333 0.66666667 0.05953000 1.0
Co Co4 1 0.83046400 0.16953600 0.25000000 1.0
Co Co5 1 0.83046400 0.66092800 0.25000000 1.0
Co Co6 1 0.33907200 0.16953600 0.25000000 1.0
Co Co7 1 0.16953600 0.83046400 0.75000000 1.0
Co Co8 1 0.16953600 0.33907200 0.75000000 1.0
Co Co9 1 0.66092800 0.83046400 0.75000000 1.0
Si Si10 1 0.00000000 0.00000000 0.50000000 1.0
Si Si11 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.427320999145074,
1.401414332850114,
4.232462291010002
],
[
-6.768924681292124e-16,
2.8028286657002277,
3.331854708990001
],
[
-6.768924681292124e-16,
2.8028286657002277,
0.45030379101000045
],
[
2.427320999145074,
1.401414332850114,
7.114013208990001
],
[
2.273201963789734e-16,
1.425541082004462,
5.67323775
],
[
-1.1927685477328964,
3.4914766617911104,
5.67323775
],
[
1.1927685477328946,
3.49147666179111,
5.673237750000001
],
[
2.4273209991450737,
2.778701916545881,
1.8910792500000013
],
[
3.6200895468779697,
0.7127663367592324,
1.891079250000001
],
[
1.2345524514121786,
0.7127663367592321,
1.8910792500000004
],
[
0,
0,
3.7821585
],
[
0,
0,
0
]
] |
[
[
4.854641998290149,
0,
1.3752081537734178e-15
],
[
-2.4273209991450755,
4.204242998550343,
2.9726107339490686e-16
],
[
0,
0,
7.564317
]
] |
[
73,
73,
73,
73,
27,
27,
27,
27,
27,
27,
14,
14
] |
[
1,
1,
1
] | -0.485673
| 0
| 0
| 194
| 194
|
[
"Co",
"Si",
"Ta"
] |
mp-10371
|
mp-10371
|
Cr2GaN
|
# generated using pymatgen
data_Cr2GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94012977
_cell_length_b 2.94012977
_cell_length_c 12.21434300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999473
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2GaN
_chemical_formula_sum 'Cr4 Ga2 N2'
_cell_volume 91.43948347
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.66666700 0.33333300 0.58004500 1
Cr Cr1 1 0.33333300 0.66666700 0.41995500 1
Cr Cr2 1 0.33333300 0.66666700 0.08004500 1
Cr Cr3 1 0.66666700 0.33333300 0.91995500 1
Ga Ga4 1 0.66666700 0.33333300 0.25000000 1
Ga Ga5 1 0.33333300 0.66666700 0.75000000 1
N N6 1 0.00000000 0.00000000 0.50000000 1
N N7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Cr2GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94012977
_cell_length_b 2.94012977
_cell_length_c 12.21434300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2GaN
_chemical_formula_sum 'Cr4 Ga2 N2'
_cell_volume 91.43947887
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.66666667 0.33333333 0.58004500 1.0
Cr Cr1 1 0.33333333 0.66666667 0.41995500 1.0
Cr Cr2 1 0.33333333 0.66666667 0.08004500 1.0
Cr Cr3 1 0.66666667 0.33333333 0.91995500 1.0
Ga Ga4 1 0.66666667 0.33333333 0.25000000 1.0
Ga Ga5 1 0.33333333 0.66666667 0.75000000 1.0
N N6 1 0.00000000 0.00000000 0.50000000 1.0
N N7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.4581410168927295e-16,
1.6974846690903043,
5.129474414565
],
[
1.4700650020995198,
0.8487423345451519,
7.084868585434999
],
[
1.4700650020995198,
0.8487423345451519,
11.236645914564999
],
[
-1.4581410168927295e-16,
1.6974846690903043,
0.9776970854350008
],
[
-1.4581410168927295e-16,
1.6974846690903043,
9.16075725
],
[
1.4700650020995198,
0.8487423345451519,
3.0535857500000003
],
[
0,
0,
6.1071715
],
[
0,
0,
0
]
] |
[
[
2.9401300041990392,
0,
8.328710451465787e-16
],
[
-1.4700650020995198,
2.546227003635456,
1.800310255954172e-16
],
[
0,
0,
12.214343
]
] |
[
24,
24,
24,
24,
31,
31,
7,
7
] |
[
1,
1,
1
] | -0.39118
| 0
| 0.028805
| 194
| 194
|
[
"Cr",
"Ga",
"N"
] |
mp-1094156
|
mp-1094156
|
LiMg2
|
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47308109
_cell_length_b 5.47308109
_cell_length_c 4.98241600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998902
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 129.25115452
_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 0.66666700 0.33333300 0.50000000 1
Li Li1 1 0.33333300 0.66666700 0.50000000 1
Mg Mg2 1 0.66336800 0.00000000 0.00000000 1
Mg Mg3 1 0.33663200 0.33663200 0.00000000 1
Mg Mg4 1 0.00000000 0.66336800 0.00000000 1
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47308109
_cell_length_b 5.47308109
_cell_length_c 4.98241600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 129.25114014
_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 0.66666667 0.33333333 0.50000000 1.0
Li Li1 1 0.33333333 0.66666667 0.50000000 1.0
Mg Mg2 1 0.66336800 0.00000000 0.00000000 1.0
Mg Mg3 1 0.33663200 0.33663200 0.00000000 1.0
Mg Mg4 1 0.00000000 0.66336800 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.4912080000000003,
1.5799425951116584,
2.736540242224319
],
[
2.491208000000001,
3.1598851902233167,
-6.055513630064232e-7
],
[
4.982416000000001,
1.5955777070328834,
0.9212068109724909
],
[
4.982416000000001,
3.1442500783020915,
3.6577470591893455
],
[
1.814675629723773e-15,
4.739827785334975,
0.8941254031840755
],
[
2.491208,
0,
1.5254249516051397e-16
]
] |
[
[
4.982416,
0,
3.0508499032102794e-16
],
[
1.814675629723773e-15,
4.739827785334975,
-2.7365414533270442
],
[
0,
0,
5.47308109
]
] |
[
3,
3,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.031182
| 0
| 0.026181
| 189
| 189
|
[
"Li",
"Mg"
] |
mp-22258
|
mp-22258
|
HfSiMo
|
# generated using pymatgen
data_HfSiMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50713200
_cell_length_b 6.94837200
_cell_length_c 8.20531000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSiMo
_chemical_formula_sum 'Hf4 Si4 Mo4'
_cell_volume 199.95403251
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25000000 0.04349100 0.33260300 1
Hf Hf1 1 0.75000000 0.95650900 0.66739700 1
Hf Hf2 1 0.25000000 0.54349100 0.16739700 1
Hf Hf3 1 0.75000000 0.45650900 0.83260300 1
Si Si4 1 0.25000000 0.25709100 0.63736800 1
Si Si5 1 0.75000000 0.74290900 0.36263200 1
Si Si6 1 0.25000000 0.75709100 0.86263200 1
Si Si7 1 0.75000000 0.24290900 0.13736800 1
Mo Mo8 1 0.75000000 0.36536200 0.43739600 1
Mo Mo9 1 0.25000000 0.63463800 0.56260400 1
Mo Mo10 1 0.75000000 0.86536200 0.06260400 1
Mo Mo11 1 0.25000000 0.13463800 0.93739600 1
|
# generated using pymatgen
data_HfSiMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50713200
_cell_length_b 6.94837200
_cell_length_c 8.20531000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSiMo
_chemical_formula_sum 'Hf4 Si4 Mo4'
_cell_volume 199.95403251
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25000000 0.54349100 0.83260300 1.0
Hf Hf1 1 0.75000000 0.45650900 0.16739700 1.0
Hf Hf2 1 0.25000000 0.04349100 0.66739700 1.0
Hf Hf3 1 0.75000000 0.95650900 0.33260300 1.0
Si Si4 1 0.25000000 0.75709100 0.13736800 1.0
Si Si5 1 0.75000000 0.24290900 0.86263200 1.0
Si Si6 1 0.25000000 0.25709100 0.36263200 1.0
Si Si7 1 0.75000000 0.74290900 0.63736800 1.0
Mo Mo8 1 0.75000000 0.86536200 0.93739600 1.0
Mo Mo9 1 0.25000000 0.13463800 0.06260400 1.0
Mo Mo10 1 0.75000000 0.36536200 0.56260400 1.0
Mo Mo11 1 0.25000000 0.63463800 0.43739600 1.0
|
[
[
0.876783,
0.302191646652,
2.72911072193
],
[
2.6303489999999994,
6.646180353348,
5.476199278070001
],
[
0.8767829999999998,
3.7763776466519996,
1.3735442780700002
],
[
2.630349,
3.171994353348,
6.831765721930001
],
[
0.8767829999999999,
1.786363905852,
5.229802024080001
],
[
2.6303489999999994,
5.162008094148001,
2.9755079759200007
],
[
0.8767829999999996,
5.260549905852,
7.078162975920001
],
[
2.630349,
1.687822094148,
1.1271470240800003
],
[
2.630349,
2.538671090664,
3.5889697727600005
],
[
0.8767829999999998,
4.409700909336,
4.61634022724
],
[
2.6303489999999994,
6.012857090663999,
0.5136852272400007
],
[
0.8767829999999999,
0.935514909336,
7.691624772760001
]
] |
[
[
3.507132,
0,
2.1474989889936276e-16
],
[
-4.2546507645425466e-16,
6.948372,
4.2546507645425466e-16
],
[
0,
0,
8.20531
]
] |
[
72,
72,
72,
72,
14,
14,
14,
14,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.707566
| 0
| 0
| 62
| 62
|
[
"Hf",
"Si",
"Mo"
] |
mp-22306
|
mp-22306
|
Eu2CuO4
|
# generated using pymatgen
data_Eu2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69629925
_cell_length_b 6.69629925
_cell_length_c 6.69629925
_cell_angle_alpha 145.97649340
_cell_angle_beta 145.97649340
_cell_angle_gamma 48.88167936
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2CuO4
_chemical_formula_sum 'Eu2 Cu1 O4'
_cell_volume 93.59330790
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.64785600 0.64785600 0.00000000 1
Eu Eu1 1 0.35214400 0.35214400 0.00000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.25000000 0.75000000 0.50000000 1
O O5 1 0.50000000 0.00000000 0.50000000 1
O O6 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Eu2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91824400
_cell_length_b 3.91824400
_cell_length_c 12.19247401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2CuO4
_chemical_formula_sum 'Eu4 Cu2 O8'
_cell_volume 187.18661624
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.50000000 0.85214400 1.0
Eu Eu1 1 0.00000000 0.00000000 0.64785600 1.0
Eu Eu2 1 0.00000000 0.00000000 0.35214400 1.0
Eu Eu3 1 0.50000000 0.50000000 0.14785600 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.75000000 1.0
O O7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.00000000 1.0
O O10 1 0.00000000 0.50000000 0.25000000 1.0
O O11 1 0.50000000 0.00000000 0.25000000 1.0
O O12 1 0.00000000 0.50000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
2.20016307999348,
2.416728610467999,
0.4948336150730298
],
[
1.1959049968530415,
1.3136198164478572,
3.9087610389319187
],
[
0,
0,
0
],
[
2.722417168575605,
0.9325871067289638,
2.2017973270993423
],
[
0.6736509082709161,
2.7977613201868916,
2.2017973269056044
],
[
1.5226679274825465,
3.7303484269158558,
4.976770802906841
],
[
-0.1753661109407142,
1.8651742134579279,
-0.5731761490956322
]
] |
[
[
3.74680029872795,
0,
-1.1463522978037892
],
[
-0.3507322218814284,
3.7303484269158558,
-1.1463522981912646
],
[
0,
0,
6.69629925
]
] |
[
63,
63,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.582191
| 0
| 0
| 139
| 139
|
[
"Eu",
"Cu",
"O"
] |
mp-971948
|
mp-971948
|
Zn3Co
|
# generated using pymatgen
data_Zn3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71714904
_cell_length_b 4.71714904
_cell_length_c 4.71714904
_cell_angle_alpha 134.64411141
_cell_angle_beta 134.64411141
_cell_angle_gamma 66.08367575
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Co
_chemical_formula_sum 'Zn3 Co1'
_cell_volume 52.31756163
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.75000000 0.25000000 0.50000000 1
Zn Zn1 1 0.25000000 0.75000000 0.50000000 1
Zn Zn2 1 0.50000000 0.50000000 0.00000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zn3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63740200
_cell_length_b 3.63740200
_cell_length_c 7.90851400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Co
_chemical_formula_sum 'Zn6 Co2'
_cell_volume 104.63512318
_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 0.50000000 0.00000000 0.75000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn3 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn4 1 0.50000000 0.00000000 0.25000000 1.0
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1.0
Co Co6 1 0.00000000 0.00000000 0.00000000 1.0
Co Co7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.3706355124267495,
0.8261566492708223,
0.9561709505538436
],
[
0.3995425634812287,
2.4784699478124668,
0.9561709506713039
],
[
1.3850890379539889,
1.6523132985416447,
-1.4024035693874262
],
[
0,
0,
0
]
] |
[
[
3.3561819868995095,
0,
-1.4024035695048864
],
[
-0.5860039109915315,
3.3046265970832884,
-1.4024035692699657
],
[
0,
0,
4.71714904
]
] |
[
30,
30,
30,
27
] |
[
1,
1,
1
] | -0.036882
| 0
| 0.050523
| 139
| 139
|
[
"Zn",
"Co"
] |
mp-1213036
|
mp-1213036
|
ErGa3Os
|
# generated using pymatgen
data_ErGa3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40919000
_cell_length_b 6.40919000
_cell_length_c 6.40919000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGa3Os
_chemical_formula_sum 'Er3 Ga9 Os3'
_cell_volume 263.27488953
_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
Er Er0 1 0.50000000 0.00000000 0.00000000 1
Er Er1 1 0.00000000 0.50000000 0.00000000 1
Er Er2 1 0.00000000 0.00000000 0.50000000 1
Ga Ga3 1 0.28864400 0.28864400 0.28864400 1
Ga Ga4 1 0.71135600 0.71135600 0.71135600 1
Ga Ga5 1 0.71135600 0.71135600 0.28864400 1
Ga Ga6 1 0.71135600 0.28864400 0.71135600 1
Ga Ga7 1 0.28864400 0.28864400 0.71135600 1
Ga Ga8 1 0.28864400 0.71135600 0.28864400 1
Ga Ga9 1 0.28864400 0.71135600 0.71135600 1
Ga Ga10 1 0.71135600 0.28864400 0.28864400 1
Ga Ga11 1 0.00000000 0.00000000 0.00000000 1
Os Os12 1 0.00000000 0.50000000 0.50000000 1
Os Os13 1 0.50000000 0.00000000 0.50000000 1
Os Os14 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_ErGa3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40919000
_cell_length_b 6.40919000
_cell_length_c 6.40919000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGa3Os
_chemical_formula_sum 'Er3 Ga9 Os3'
_cell_volume 263.27488953
_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
Er Er0 1 0.50000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.00000000 1.0
Er Er2 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.28864400 0.28864400 0.28864400 1.0
Ga Ga4 1 0.71135600 0.71135600 0.71135600 1.0
Ga Ga5 1 0.71135600 0.71135600 0.28864400 1.0
Ga Ga6 1 0.71135600 0.28864400 0.71135600 1.0
Ga Ga7 1 0.28864400 0.28864400 0.71135600 1.0
Ga Ga8 1 0.28864400 0.71135600 0.28864400 1.0
Ga Ga9 1 0.28864400 0.71135600 0.71135600 1.0
Ga Ga10 1 0.71135600 0.28864400 0.28864400 1.0
Ga Ga11 1 0.00000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.50000000 0.50000000 1.0
Os Os13 1 0.50000000 0.00000000 0.50000000 1.0
Os Os14 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.204595,
0,
1.9622485046568062e-16
],
[
-1.9622485046568062e-16,
3.204595,
1.9622485046568062e-16
],
[
0,
0,
3.204595
],
[
1.8499742383599997,
1.84997423836,
1.8499742383600002
],
[
4.55921576164,
4.55921576164,
4.55921576164
],
[
4.55921576164,
4.55921576164,
1.8499742383600006
],
[
4.55921576164,
1.84997423836,
4.55921576164
],
[
1.8499742383599997,
1.84997423836,
4.55921576164
],
[
1.8499742383599997,
4.55921576164,
1.8499742383600004
],
[
1.8499742383599997,
4.55921576164,
4.55921576164
],
[
4.55921576164,
1.84997423836,
1.8499742383600004
],
[
0,
0,
0
],
[
-1.9622485046568062e-16,
3.204595,
3.204595
],
[
3.204595,
0,
3.204595
],
[
3.204595,
3.204595,
3.9244970093136123e-16
]
] |
[
[
6.40919,
0,
3.9244970093136123e-16
],
[
-3.9244970093136123e-16,
6.40919,
3.9244970093136123e-16
],
[
0,
0,
6.40919
]
] |
[
68,
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
31,
76,
76,
76
] |
[
1,
1,
1
] | -0.485418
| 0
| 0
| 221
| 221
|
[
"Er",
"Ga",
"Os"
] |
mp-23162
|
mp-23162
|
ZrCl2
|
# generated using pymatgen
data_ZrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18200248
_cell_length_b 7.18200248
_cell_length_c 7.18200221
_cell_angle_alpha 27.52188241
_cell_angle_beta 27.52188241
_cell_angle_gamma 27.52188555
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCl2
_chemical_formula_sum 'Zr1 Cl2'
_cell_volume 69.81975717
_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 0.99992300 0.99992300 0.99992300 1
Cl Cl1 1 0.58354400 0.58354400 0.58354400 1
Cl Cl2 1 0.74963300 0.74963300 0.74963300 1
|
# generated using pymatgen
data_ZrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41678578
_cell_length_b 3.41678578
_cell_length_c 20.71731525
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCl2
_chemical_formula_sum 'Zr3 Cl6'
_cell_volume 209.45928060
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.66666667 0.33333333 0.33325633 1.0
Zr Zr1 1 0.33333333 0.66666667 0.66658967 1.0
Zr Zr2 1 0.00000000 0.00000000 0.99992300 1.0
Cl Cl3 1 0.33333333 0.66666667 0.25021067 1.0
Cl Cl4 1 0.66666667 0.33333333 0.08296633 1.0
Cl Cl5 1 0.00000000 0.00000000 0.58354400 1.0
Cl Cl6 1 0.33333333 0.66666667 0.41629967 1.0
Cl Cl7 1 0.66666667 0.33333333 0.91687733 1.0
Cl Cl8 1 0.00000000 0.00000000 0.74963300 1.0
|
[
[
4.878170410100341,
2.929069861917705,
1.6270443277771818
],
[
2.846846280955227,
1.7093727652058257,
2.739518396887907
],
[
3.6571191172067734,
2.195896511830365,
6.612945316776684
]
] |
[
[
3.3187124708332245,
0,
0.8127552247856431
],
[
1.5598335873135931,
2.9292954176648647,
0.8127552247856431
],
[
0,
0,
7.18200221
]
] |
[
40,
17,
17
] |
[
1,
1,
1
] | -2.05371
| 0.8614
| 0
| 160
| 160
|
[
"Zr",
"Cl"
] |
mp-571122
|
mp-571122
|
FeI2
|
# generated using pymatgen
data_FeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01087283
_cell_length_b 4.01087283
_cell_length_c 7.29005400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001367
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI2
_chemical_formula_sum 'Fe1 I2'
_cell_volume 101.56383740
_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
I I1 1 0.33333300 0.66666700 0.22222700 1
I I2 1 0.66666700 0.33333300 0.77777300 1
|
# generated using pymatgen
data_FeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01087283
_cell_length_b 4.01087283
_cell_length_c 7.29005400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeI2
_chemical_formula_sum 'Fe1 I2'
_cell_volume 101.56385146
_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
I I1 1 0.33333333 0.66666667 0.22222700 1.0
I I2 1 0.66666667 0.33333333 0.77777300 1.0
|
[
[
0,
0,
0
],
[
2.005436000632748,
1.157839333787932,
5.670007169742001
],
[
-2.224469497959882e-16,
2.3156786675758645,
1.620046830258001
]
] |
[
[
4.010872001265496,
0,
1.1361875668328432e-15
],
[
-2.0054360006327476,
3.473518001363796,
2.4559512865232933e-16
],
[
0,
0,
7.290054
]
] |
[
26,
53,
53
] |
[
1,
1,
1
] | -0.353158
| 0.4522
| 0
| 164
| 164
|
[
"Fe",
"I"
] |
mp-1223082
|
mp-1223082
|
La4Cu4SeS3O4
|
# generated using pymatgen
data_La4Cu4SeS3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67732600
_cell_length_b 5.67732600
_cell_length_c 8.58967800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Cu4SeS3O4
_chemical_formula_sum 'La4 Cu4 Se1 S3 O4'
_cell_volume 276.86276337
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.85356300 1
La La1 1 0.00000000 0.00000000 0.85355400 1
La La2 1 0.00000000 0.50000000 0.14551600 1
La La3 1 0.50000000 0.00000000 0.14551600 1
Cu Cu4 1 0.24853600 0.75146400 0.50103000 1
Cu Cu5 1 0.75146400 0.24853600 0.50103000 1
Cu Cu6 1 0.24853600 0.24853600 0.50103000 1
Cu Cu7 1 0.75146400 0.75146400 0.50103000 1
Se Se8 1 0.50000000 0.50000000 0.32923100 1
S S9 1 0.00000000 0.00000000 0.34172900 1
S S10 1 0.00000000 0.50000000 0.65819600 1
S S11 1 0.50000000 0.00000000 0.65819600 1
O O12 1 0.24977400 0.75022600 0.99934500 1
O O13 1 0.75022600 0.24977400 0.99934500 1
O O14 1 0.24977400 0.24977400 0.99934500 1
O O15 1 0.75022600 0.75022600 0.99934500 1
|
# generated using pymatgen
data_La4Cu4SeS3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67732600
_cell_length_b 5.67732600
_cell_length_c 8.58967800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Cu4SeS3O4
_chemical_formula_sum 'La4 Cu4 Se1 S3 O4'
_cell_volume 276.86276337
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.85356300 1.0
La La1 1 0.00000000 0.00000000 0.85355400 1.0
La La2 1 0.00000000 0.50000000 0.14551600 1.0
La La3 1 0.50000000 0.00000000 0.14551600 1.0
Cu Cu4 1 0.24853600 0.75146400 0.50103000 1.0
Cu Cu5 1 0.75146400 0.24853600 0.50103000 1.0
Cu Cu6 1 0.24853600 0.24853600 0.50103000 1.0
Cu Cu7 1 0.75146400 0.75146400 0.50103000 1.0
Se Se8 1 0.50000000 0.50000000 0.32923100 1.0
S S9 1 0.00000000 0.00000000 0.34172900 1.0
S S10 1 0.00000000 0.50000000 0.65819600 1.0
S S11 1 0.50000000 0.00000000 0.65819600 1.0
O O12 1 0.24977400 0.75022600 0.99934500 1.0
O O13 1 0.75022600 0.24977400 0.99934500 1.0
O O14 1 0.24977400 0.24977400 0.99934500 1.0
O O15 1 0.75022600 0.75022600 0.99934500 1.0
|
[
[
2.838663,
2.838663,
7.331831322714
],
[
0,
0,
7.331754015612
],
[
-1.7381797784040115e-16,
2.838663,
1.2499355838480002
],
[
2.838663,
0,
1.2499355838480002
],
[
1.4110198947359998,
4.266306105264,
4.30368636834
],
[
4.266306105264,
1.411019894736,
4.30368636834
],
[
1.411019894736,
1.411019894736,
4.303686368339999
],
[
4.266306105264,
4.266306105264,
4.30368636834
],
[
2.838663,
2.838663,
2.827988277618
],
[
0,
0,
2.935342073262
],
[
-1.7381797784040115e-16,
2.838663,
5.653691700887999
],
[
2.838663,
0,
5.653691700887999
],
[
1.4180484243239997,
4.259277575675999,
8.58405176091
],
[
4.259277575675999,
1.418048424324,
8.58405176091
],
[
1.418048424324,
1.418048424324,
8.58405176091
],
[
4.259277575675999,
4.259277575675999,
8.58405176091
]
] |
[
[
5.677326,
0,
3.476359556808023e-16
],
[
-3.476359556808023e-16,
5.677326,
3.476359556808023e-16
],
[
0,
0,
8.589678
]
] |
[
57,
57,
57,
57,
29,
29,
29,
29,
34,
16,
16,
16,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.341489
| 1.6143
| 0.003558
| 99
| 99
|
[
"Cu",
"La",
"O",
"S",
"Se"
] |
mp-1174
|
mp-1174
|
MgSc
|
# generated using pymatgen
data_MgSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59673100
_cell_length_b 3.59673100
_cell_length_c 3.59673100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc
_chemical_formula_sum 'Mg1 Sc1'
_cell_volume 46.52901666
_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
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_MgSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59673100
_cell_length_b 3.59673100
_cell_length_c 3.59673100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc
_chemical_formula_sum 'Mg1 Sc1'
_cell_volume 46.52901666
_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
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.7983655,
1.7983655,
1.7983655000000003
]
] |
[
[
3.596731,
0,
2.2023625532720295e-16
],
[
-2.2023625532720295e-16,
3.596731,
2.2023625532720295e-16
],
[
0,
0,
3.596731
]
] |
[
12,
21
] |
[
1,
1,
1
] | -0.040041
| 0
| 0
| 221
| 221
|
[
"Mg",
"Sc"
] |
mp-754095
|
mp-754095
|
Li3Cu4F9
|
# generated using pymatgen
data_Li3Cu4F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22460100
_cell_length_b 5.25281284
_cell_length_c 8.09035910
_cell_angle_alpha 85.51634821
_cell_angle_beta 106.53366065
_cell_angle_gamma 119.66133538
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cu4F9
_chemical_formula_sum 'Li3 Cu4 F9'
_cell_volume 184.43565282
_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 0.03236400 0.99666400 0.99509900 1
Li Li1 1 0.59976000 0.80478400 0.44180700 1
Li Li2 1 0.83678900 0.41513800 0.28755300 1
Cu Cu3 1 0.39292800 0.69825100 0.06207300 1
Cu Cu4 1 0.56282100 0.24248500 0.75276500 1
Cu Cu5 1 0.06111600 0.48099400 0.68677500 1
Cu Cu6 1 0.22419500 0.11833600 0.37275700 1
F F7 1 0.18842300 0.45213500 0.23324000 1
F F8 1 0.79096300 0.74940300 0.21646300 1
F F9 1 0.43311400 0.08225800 0.21352600 1
F F10 1 0.99476300 0.64866400 0.90534400 1
F F11 1 0.97504600 0.18547100 0.49288900 1
F F12 1 0.68195600 0.50284500 0.54449500 1
F F13 1 0.63435900 0.97358100 0.91517200 1
F F14 1 0.27287100 0.30424900 0.85759400 1
F F15 1 0.33605400 0.85350400 0.54872900 1
|
# generated using pymatgen
data_Li3Cu4F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22460100
_cell_length_b 5.25281284
_cell_length_c 8.09035910
_cell_angle_alpha 85.51634821
_cell_angle_beta 106.53366065
_cell_angle_gamma 119.66133538
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cu4F9
_chemical_formula_sum 'Li3 Cu4 F9'
_cell_volume 184.43565287
_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 0.03236400 0.99666400 0.99509900 1.0
Li Li1 1 0.59976000 0.80478400 0.44180700 1.0
Li Li2 1 0.83678900 0.41513800 0.28755300 1.0
Cu Cu3 1 0.39292800 0.69825100 0.06207300 1.0
Cu Cu4 1 0.56282100 0.24248500 0.75276500 1.0
Cu Cu5 1 0.06111600 0.48099400 0.68677500 1.0
Cu Cu6 1 0.22419500 0.11833600 0.37275700 1.0
F F7 1 0.18842300 0.45213500 0.23324000 1.0
F F8 1 0.79096300 0.74940300 0.21646300 1.0
F F9 1 0.43311400 0.08225800 0.21352600 1.0
F F10 1 0.99476300 0.64866400 0.90534400 1.0
F F11 1 0.97504600 0.18547100 0.49288900 1.0
F F12 1 0.68195600 0.50284500 0.54449500 1.0
F F13 1 0.63435900 0.97358100 0.91517200 1.0
F F14 1 0.27287100 0.30424900 0.85759400 1.0
F F15 1 0.33605400 0.85350400 0.54872900 1.0
|
[
[
0.1707368225926007,
0.015184087073474193,
0.08913983994570276
],
[
3.509493664842765,
0.8885421888895176,
5.487873606600657
],
[
5.705734321947607,
2.6620490209731846,
7.248263823168201
],
[
2.7494469448136662,
1.3734361781576467,
8.296284593104305
],
[
4.78066203243261,
3.447893800798311,
3.148091103344107
],
[
1.6501690168715528,
2.3622998488176847,
2.8380935283639253
],
[
3.4061347764159198,
4.012968508857306,
5.770000041614531
],
[
2.362531917224512,
2.493654036123861,
6.708486378331699
],
[
4.610568424645615,
1.1406135096977013,
7.618011417343165
],
[
4.545952712204352,
4.177180587225657,
7.383673738531807
],
[
5.892199410103698,
1.5991356163208323,
2.3890956826783762
],
[
6.992971666625874,
3.707397859673337,
5.886893394814425
],
[
4.703107214864904,
2.2628431681694545,
4.903287866564831
],
[
3.245653510450488,
0.12024832026202845,
1.6403086426800904
],
[
3.1684752354751233,
3.1667697138660302,
1.8435238379347518
],
[
2.062531906343099,
0.6667889747948871,
4.210749396565118
]
] |
[
[
5.008577925464857,
0,
1.4868095956601672
],
[
2.589690231671392,
4.551584854159074,
0.4106367633862778
],
[
0,
0,
8.0903591
]
] |
[
3,
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.142131
| 0
| 0.064877
| 1
| 1
|
[
"Cu",
"F",
"Li"
] |
mp-28479
|
mp-28479
|
Sc2CCl2
|
# generated using pymatgen
data_Sc2CCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44898867
_cell_length_b 3.44898867
_cell_length_c 10.10001400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001287
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CCl2
_chemical_formula_sum 'Sc2 C1 Cl2'
_cell_volume 104.04856304
_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 0.66666700 0.33333300 0.62189700 1
Sc Sc1 1 0.33333300 0.66666700 0.37810300 1
C C2 1 0.00000000 0.00000000 0.50000000 1
Cl Cl3 1 0.66666700 0.33333300 0.21261400 1
Cl Cl4 1 0.33333300 0.66666700 0.78738600 1
|
# generated using pymatgen
data_Sc2CCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44898867
_cell_length_b 3.44898867
_cell_length_c 10.10001400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CCl2
_chemical_formula_sum 'Sc2 C1 Cl2'
_cell_volume 104.04857648
_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 0.66666667 0.33333333 0.62189700 1.0
Sc Sc1 1 0.33333333 0.66666667 0.37810300 1.0
C C2 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl3 1 0.66666667 0.33333333 0.21261400 1.0
Cl Cl4 1 0.33333333 0.66666667 0.78738600 1.0
|
[
[
-4.977125378157671e-16,
1.9912746661773233,
3.818845593441999
],
[
1.7244939995341373,
0.9956373330886615,
6.281168406558
],
[
0,
0,
5.050007
],
[
-4.977125378157671e-16,
1.9912746661773233,
7.952609623404
],
[
1.7244939995341373,
0.9956373330886615,
2.1474043765960005
]
] |
[
[
3.4489879990682746,
0,
9.770187833121192e-16
],
[
-1.724493999534138,
2.9869119992659847,
2.1118964675054933e-16
],
[
0,
0,
10.100014
]
] |
[
21,
21,
6,
17,
17
] |
[
1,
1,
1
] | -1.791307
| 0.882
| 0
| 164
| 164
|
[
"Sc",
"C",
"Cl"
] |
mp-1227828
|
mp-1227828
|
BaNbNO2
|
# generated using pymatgen
data_BaNbNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16900400
_cell_length_b 4.16900400
_cell_length_c 4.15120800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNbNO2
_chemical_formula_sum 'Ba1 Nb1 N1 O2'
_cell_volume 72.15046232
_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
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1
N N2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.00000000 0.50000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_BaNbNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16900400
_cell_length_b 4.16900400
_cell_length_c 4.15120800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNbNO2
_chemical_formula_sum 'Ba1 Nb1 N1 O2'
_cell_volume 72.15046232
_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 1.0
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1.0
N N2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.0756040000000002,
2.084502,
2.0845020000000005
],
[
4.151208,
2.084502,
2.0845020000000005
],
[
2.075604,
5.33256503123219e-33,
2.084502
],
[
2.075604,
2.084502,
2.5473302485068495e-16
]
] |
[
[
4.151208,
0,
2.541881794897443e-16
],
[
-2.552778702116256e-16,
4.169004,
2.552778702116256e-16
],
[
0,
0,
4.169004
]
] |
[
56,
41,
7,
8,
8
] |
[
1,
1,
1
] | -2.449309
| 0
| 0.056736
| 123
| 123
|
[
"Ba",
"N",
"Nb",
"O"
] |
mp-1186501
|
mp-1186501
|
Pm3Ga
|
# generated using pymatgen
data_Pm3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83225600
_cell_length_b 4.83225600
_cell_length_c 4.83225600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Ga
_chemical_formula_sum 'Pm3 Ga1'
_cell_volume 112.83655075
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.50000000 0.50000000 1
Pm Pm1 1 0.50000000 0.00000000 0.50000000 1
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pm3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83225600
_cell_length_b 4.83225600
_cell_length_c 4.83225600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Ga
_chemical_formula_sum 'Pm3 Ga1'
_cell_volume 112.83655075
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm1 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.4794517107651482e-16,
2.416128,
2.416128
],
[
2.416128,
0,
2.416128
],
[
2.416128,
2.416128,
2.9589034215302964e-16
],
[
0,
0,
0
]
] |
[
[
4.832256,
0,
2.9589034215302964e-16
],
[
-2.9589034215302964e-16,
4.832256,
2.9589034215302964e-16
],
[
0,
0,
4.832256
]
] |
[
61,
61,
61,
31
] |
[
1,
1,
1
] | -0.239914
| 0
| 0
| 221
| 221
|
[
"Ga",
"Pm"
] |
mp-1170
|
mp-1170
|
SnS2
|
# generated using pymatgen
data_SnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69992025
_cell_length_b 3.69992025
_cell_length_c 6.97795900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000446
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnS2
_chemical_formula_sum 'Sn1 S2'
_cell_volume 82.72632879
_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
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
S S1 1 0.33333300 0.66666700 0.21178700 1
S S2 1 0.66666700 0.33333300 0.78821300 1
|
# generated using pymatgen
data_SnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69992025
_cell_length_b 3.69992025
_cell_length_c 6.97795900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnS2
_chemical_formula_sum 'Sn1 S2'
_cell_volume 82.72633253
_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
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0
S S1 1 0.33333333 0.66666667 0.21178700 1.0
S S2 1 0.66666667 0.33333333 0.78821300 1.0
|
[
[
0,
0,
0
],
[
1.8499600002888659,
1.0680750001594914,
5.500117997267001
],
[
1.5913492743629109e-16,
2.1361500003189833,
1.4778410027329993
]
] |
[
[
3.6999200005777317,
0,
1.0481020340729437e-15
],
[
-1.8499600002888656,
3.2042250004784747,
2.2655477456314873e-16
],
[
0,
0,
6.977959
]
] |
[
50,
16,
16
] |
[
1,
1,
1
] | -0.710081
| 1.5615
| 0
| 164
| 164
|
[
"Sn",
"S"
] |
mp-20642
|
mp-20642
|
NdMn12
|
# generated using pymatgen
data_NdMn12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72366301
_cell_length_b 6.37099475
_cell_length_c 6.37099486
_cell_angle_alpha 82.10081178
_cell_angle_beta 68.24019633
_cell_angle_gamma 68.24020255
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMn12
_chemical_formula_sum 'Nd1 Mn12'
_cell_volume 165.38170527
_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
Mn Mn1 1 0.73313000 0.76687000 0.76687000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.50000000 0.00000000 1
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1
Mn Mn6 1 0.36695400 0.63304600 0.63304600 1
Mn Mn7 1 0.00000000 0.36695400 0.63304600 1
Mn Mn8 1 0.00000000 0.63304600 0.36695400 1
Mn Mn9 1 0.63304600 0.36695400 0.36695400 1
Mn Mn10 1 0.26687000 0.23313000 0.23313000 1
Mn Mn11 1 0.50000000 0.76687000 0.23313000 1
Mn Mn12 1 0.50000000 0.23313000 0.76687000 1
|
# generated using pymatgen
data_NdMn12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36795387
_cell_length_b 8.36795387
_cell_length_c 4.72366301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMn12
_chemical_formula_sum 'Nd2 Mn24'
_cell_volume 330.76341103
_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
Mn Mn2 1 0.23313000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn4 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn5 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn6 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn7 1 0.36695400 0.00000000 0.00000000 1.0
Mn Mn8 1 0.50000000 0.86695400 0.50000000 1.0
Mn Mn9 1 0.50000000 0.13304600 0.50000000 1.0
Mn Mn10 1 0.63304600 0.00000000 0.00000000 1.0
Mn Mn11 1 0.76687000 0.00000000 0.50000000 1.0
Mn Mn12 1 0.50000000 0.26687000 0.00000000 1.0
Mn Mn13 1 0.50000000 0.73313000 0.00000000 1.0
Mn Mn14 1 0.73313000 0.50000000 0.00000000 1.0
Mn Mn15 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn16 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn17 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn18 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn19 1 0.86695400 0.50000000 0.50000000 1.0
Mn Mn20 1 0.00000000 0.36695400 0.00000000 1.0
Mn Mn21 1 0.00000000 0.63304600 0.00000000 1.0
Mn Mn22 1 0.13304600 0.50000000 0.50000000 1.0
Mn Mn23 1 0.26687000 0.50000000 0.00000000 1.0
Mn Mn24 1 0.00000000 0.76687000 0.50000000 1.0
Mn Mn25 1 0.00000000 0.23313000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.704922377771056,
1.3794388366816461,
5.965415338933368
],
[
0,
0,
3.185497244018537
],
[
5.48385485140615,
2.958518501869443,
8.559917798685984
],
[
3.2903128425972588,
2.958518501869443,
7.684348547512086
],
[
2.193542008808891,
0,
4.061066495192435
],
[
0.8049288890839535,
2.1712803966699994,
4.354426349764572
],
[
2.9984708070936974,
3.745756607068887,
5.229995698176024
],
[
3.5821548781008197,
2.1712803966699994,
3.7677069088110735
],
[
1.3886127784927824,
3.745756607068887,
2.8921377548747302
],
[
3.875703307423462,
4.537598167057239,
3.0322872680537314
],
[
1.6821614807438219,
1.3794388366816461,
2.156717821836117
],
[
4.898464204450696,
4.537598167057239,
6.840984785150981
]
] |
[
[
4.387084017617782,
0,
1.7511385023477959
],
[
2.193541667576736,
5.917037003738886,
0.8755696166022279
],
[
0,
0,
6.370994488037074
]
] |
[
60,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] |
[
1,
1,
1
] | 0.051653
| 0
| 0.051653
| 139
| 139
|
[
"Mn",
"Nd"
] |
mp-557686
|
mp-557686
|
ZrVF6
|
# generated using pymatgen
data_ZrVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86871475
_cell_length_b 5.86871475
_cell_length_c 5.86871475
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrVF6
_chemical_formula_sum 'Zr1 V1 F6'
_cell_volume 142.92691060
_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 0.00000000 0.00000000 0.00000000 1
V V1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.75401100 0.75401100 0.24598900 1
F F3 1 0.75401100 0.24598900 0.75401100 1
F F4 1 0.24598900 0.24598900 0.75401100 1
F F5 1 0.75401100 0.24598900 0.24598900 1
F F6 1 0.24598900 0.75401100 0.75401100 1
F F7 1 0.24598900 0.75401100 0.24598900 1
|
# generated using pymatgen
data_ZrVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29961599
_cell_length_b 8.29961599
_cell_length_c 8.29961599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrVF6
_chemical_formula_sum 'Zr4 V4 F24'
_cell_volume 571.70764098
_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 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
V V4 1 0.00000000 0.50000000 0.00000000 1.0
V V5 1 0.00000000 0.00000000 0.50000000 1.0
V V6 1 0.50000000 0.50000000 0.50000000 1.0
V V7 1 0.50000000 0.00000000 0.00000000 1.0
F F8 1 0.75401100 0.00000000 0.00000000 1.0
F F9 1 0.00000000 0.50000000 0.25401100 1.0
F F10 1 0.74598900 0.50000000 0.00000000 1.0
F F11 1 0.00000000 0.24598900 0.00000000 1.0
F F12 1 0.00000000 0.75401100 0.00000000 1.0
F F13 1 0.00000000 0.50000000 0.74598900 1.0
F F14 1 0.75401100 0.50000000 0.50000000 1.0
F F15 1 0.00000000 0.00000000 0.75401100 1.0
F F16 1 0.74598900 0.00000000 0.50000000 1.0
F F17 1 0.00000000 0.74598900 0.50000000 1.0
F F18 1 0.00000000 0.25401100 0.50000000 1.0
F F19 1 0.00000000 0.00000000 0.24598900 1.0
F F20 1 0.25401100 0.00000000 0.50000000 1.0
F F21 1 0.50000000 0.50000000 0.75401100 1.0
F F22 1 0.24598900 0.50000000 0.50000000 1.0
F F23 1 0.50000000 0.24598900 0.50000000 1.0
F F24 1 0.50000000 0.75401100 0.50000000 1.0
F F25 1 0.50000000 0.50000000 0.24598900 1.0
F F26 1 0.25401100 0.50000000 0.00000000 1.0
F F27 1 0.50000000 0.00000000 0.25401100 1.0
F F28 1 0.24598900 0.00000000 0.00000000 1.0
F F29 1 0.50000000 0.74598900 0.00000000 1.0
F F30 1 0.50000000 0.25401100 0.00000000 1.0
F F31 1 0.50000000 0.00000000 0.74598900 1.0
|
[
[
0,
0,
0
],
[
3.388304040709628,
2.3958927639075562,
5.868714749999998
],
[
5.109637036079012,
3.613058997613401,
5.868714749999997
],
[
4.248970538394321,
1.1787265302017111,
4.377996647637748
],
[
1.6669710453402407,
1.1787265302017116,
5.868714749999999
],
[
2.527637543024933,
3.6130589976134013,
4.377996647637748
],
[
4.248970538394319,
1.1787265302017111,
7.359432852362247
],
[
2.527637543024933,
3.6130589976134013,
7.359432852362248
]
] |
[
[
5.082456061064441,
0,
2.9343573749999994
],
[
1.6941520203548124,
4.791785527815114,
2.934357374999999
],
[
0,
0,
5.868714749999999
]
] |
[
40,
23,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.678859
| 2.416
| 0
| 225
| 225
|
[
"Zr",
"V",
"F"
] |
mp-1039529
|
mp-1039529
|
CaMg2
|
# generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32002686
_cell_length_b 6.32002686
_cell_length_c 6.32002643
_cell_angle_alpha 58.04557824
_cell_angle_beta 58.04557824
_cell_angle_gamma 58.04557484
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2
_chemical_formula_sum 'Ca2 Mg4'
_cell_volume 170.50079988
_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 0.87552800 0.87552800 0.87552800 1
Ca Ca1 1 0.12447200 0.12447200 0.12447200 1
Mg Mg2 1 0.50000000 0.00000000 0.50000000 1
Mg Mg3 1 0.00000000 0.50000000 0.50000000 1
Mg Mg4 1 0.50000000 0.50000000 0.50000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13241606
_cell_length_b 6.13241606
_cell_length_c 15.70557412
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2
_chemical_formula_sum 'Ca6 Mg12'
_cell_volume 511.50239665
_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
Ca Ca0 1 0.00000000 0.00000000 0.87552800 1.0
Ca Ca1 1 0.33333333 0.66666667 0.79113867 1.0
Ca Ca2 1 0.66666667 0.33333333 0.20886133 1.0
Ca Ca3 1 0.00000000 0.00000000 0.12447200 1.0
Ca Ca4 1 0.33333333 0.66666667 0.54219467 1.0
Ca Ca5 1 0.66666667 0.33333333 0.45780533 1.0
Mg Mg6 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg7 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg8 1 0.66666667 0.33333333 0.83333333 1.0
Mg Mg9 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg10 1 0.16666667 0.83333333 0.33333333 1.0
Mg Mg11 1 0.66666667 0.83333333 0.33333333 1.0
Mg Mg12 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg13 1 0.16666667 0.33333333 0.33333333 1.0
Mg Mg14 1 0.83333333 0.16666667 0.66666667 1.0
Mg Mg15 1 0.33333333 0.16666667 0.66666667 1.0
Mg Mg16 1 1.00000000 1.00000000 0.50000000 1.0
Mg Mg17 1 0.83333333 0.66666667 0.66666667 1.0
|
[
[
6.319704587293988,
4.404762246196926,
7.569718185247672
],
[
0.898459294722336,
0.6262159134929137,
4.700682414239531
],
[
0.9279073259585293,
2.5154890798449197,
1.4875935423718005
],
[
4.536989266966692,
5.030978159689839,
4.462780627115402
],
[
3.6090819410081623,
2.515489079844919,
6.135200299743601
],
[
3.6090819410081623,
2.515489079844919,
2.9751870847436006
]
] |
[
[
5.362349230099266,
0,
2.975187084743601
],
[
1.8558146519170586,
5.030978159689839,
2.975187084743601
],
[
0,
0,
6.32002643
]
] |
[
20,
20,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.099055
| 0
| 0.007027
| 166
| 166
|
[
"Ca",
"Mg"
] |
mp-1187939
|
mp-1187939
|
ZnSnRh2
|
# generated using pymatgen
data_ZnSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44286787
_cell_length_b 4.44286787
_cell_length_c 4.44286787
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnRh2
_chemical_formula_sum 'Zn1 Sn1 Rh2'
_cell_volume 62.01192248
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ZnSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28316400
_cell_length_b 6.28316400
_cell_length_c 6.28316400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnRh2
_chemical_formula_sum 'Zn4 Sn4 Rh8'
_cell_volume 248.04768964
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn3 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
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.565090960718439,
1.8137932126843228,
4.442867869999999
],
[
3.8476364410776576,
2.720689819026485,
6.664301805
],
[
1.2825454803592191,
0.9068966063421614,
2.2214339349999985
]
] |
[
[
3.8476364410776585,
0,
2.2214339350000003
],
[
1.2825454803592182,
3.6275864253686474,
2.2214339350000007
],
[
0,
0,
4.442867869999999
]
] |
[
30,
50,
45,
45
] |
[
1,
1,
1
] | -0.486264
| 0
| 0
| 225
| 225
|
[
"Rh",
"Sn",
"Zn"
] |
mp-1223029
|
mp-1223029
|
LaThPb6
|
# generated using pymatgen
data_LaThPb6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91613300
_cell_length_b 4.91613300
_cell_length_c 10.10591800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaThPb6
_chemical_formula_sum 'La1 Th1 Pb6'
_cell_volume 244.24350148
_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
Th Th1 1 0.00000000 0.00000000 0.50000000 1
Pb Pb2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1
Pb Pb4 1 0.50000000 0.00000000 0.25167900 1
Pb Pb5 1 0.50000000 0.00000000 0.74832100 1
Pb Pb6 1 0.00000000 0.50000000 0.25167900 1
Pb Pb7 1 0.00000000 0.50000000 0.74832100 1
|
# generated using pymatgen
data_LaThPb6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91613300
_cell_length_b 4.91613300
_cell_length_c 10.10591800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaThPb6
_chemical_formula_sum 'La1 Th1 Pb6'
_cell_volume 244.24350148
_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
Th Th1 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb2 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb4 1 0.50000000 0.00000000 0.25167900 1.0
Pb Pb5 1 0.50000000 0.00000000 0.74832100 1.0
Pb Pb6 1 0.00000000 0.50000000 0.25167900 1.0
Pb Pb7 1 0.00000000 0.50000000 0.74832100 1.0
|
[
[
0,
0,
0
],
[
0,
0,
5.052959
],
[
2.4580665,
2.4580665,
3.0102632713163376e-16
],
[
2.4580665,
2.4580665,
5.052959
],
[
2.4580665,
0,
2.543447336322
],
[
2.4580665,
0,
7.562470663678001
],
[
-1.5051316356581688e-16,
2.4580665,
2.543447336322
],
[
-1.5051316356581688e-16,
2.4580665,
7.562470663678001
]
] |
[
[
4.916133,
0,
3.0102632713163376e-16
],
[
-3.0102632713163376e-16,
4.916133,
3.0102632713163376e-16
],
[
0,
0,
10.105918
]
] |
[
57,
90,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.339613
| 0
| 0.002415
| 123
| 123
|
[
"La",
"Pb",
"Th"
] |
mp-15686
|
mp-15686
|
Li2CuAs
|
# generated using pymatgen
data_Li2CuAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19361824
_cell_length_b 4.19361824
_cell_length_c 7.93208000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000380
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuAs
_chemical_formula_sum 'Li4 Cu2 As2'
_cell_volume 120.80794200
_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 0.66666700 0.33333300 0.41445900 1
Li Li1 1 0.33333300 0.66666700 0.91445900 1
Li Li2 1 0.66666700 0.33333300 0.08554100 1
Li Li3 1 0.33333300 0.66666700 0.58554100 1
Cu Cu4 1 0.00000000 0.00000000 0.75000000 1
Cu Cu5 1 0.00000000 0.00000000 0.25000000 1
As As6 1 0.33333300 0.66666700 0.25000000 1
As As7 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Li2CuAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19361824
_cell_length_b 4.19361824
_cell_length_c 7.93208000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuAs
_chemical_formula_sum 'Li4 Cu2 As2'
_cell_volume 120.80794657
_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 0.66666667 0.33333333 0.41445900 1.0
Li Li1 1 0.33333333 0.66666667 0.91445900 1.0
Li Li2 1 0.66666667 0.33333333 0.08554100 1.0
Li Li3 1 0.33333333 0.66666667 0.58554100 1.0
Cu Cu4 1 0.00000000 0.00000000 0.75000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.25000000 1.0
As As6 1 0.33333333 0.66666667 0.25000000 1.0
As As7 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
8.834547901616697e-17,
2.4211866660977384,
4.64455805528
],
[
2.096808999565616,
1.2105933330488692,
0.6785180552800008
],
[
8.834547901616697e-17,
2.4211866660977384,
7.25356194472
],
[
2.096808999565616,
1.2105933330488692,
3.2875219447200013
],
[
0,
0,
1.98302
],
[
0,
0,
5.94906
],
[
2.096808999565616,
1.2105933330488692,
5.949060000000001
],
[
8.834547901616697e-17,
2.4211866660977384,
1.9830200000000007
]
] |
[
[
4.193617999131232,
0,
1.1879552947977342e-15
],
[
-2.0968089995656163,
3.6317799991466084,
2.5678505772309783e-16
],
[
0,
0,
7.93208
]
] |
[
3,
3,
3,
3,
29,
29,
33,
33
] |
[
1,
1,
1
] | -0.518854
| 0
| 0
| 194
| 194
|
[
"Li",
"Cu",
"As"
] |
mp-865666
|
mp-865666
|
Li2TlAg
|
# generated using pymatgen
data_Li2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68497982
_cell_length_b 4.68497982
_cell_length_c 4.68497982
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlAg
_chemical_formula_sum 'Li2 Tl1 Ag1'
_cell_volume 72.71234912
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62556200
_cell_length_b 6.62556200
_cell_length_c 6.62556200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlAg
_chemical_formula_sum 'Li8 Tl4 Ag4'
_cell_volume 290.84939661
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.057311540337446,
2.8689525035590444,
7.02746973
],
[
1.3524371801124817,
0.9563175011863478,
2.3424899099999994
],
[
0,
0,
0
],
[
2.7048743602249643,
1.9126350023726957,
4.684979819999999
]
] |
[
[
4.057311540337446,
0,
2.3424899100000003
],
[
1.3524371801124813,
3.825270004745393,
2.3424899100000003
],
[
0,
0,
4.684979819999999
]
] |
[
3,
3,
81,
47
] |
[
1,
1,
1
] | -0.224385
| 0
| 0.001291
| 225
| 225
|
[
"Li",
"Tl",
"Ag"
] |
mp-998608
|
mp-998608
|
TlAgBr3
|
# generated using pymatgen
data_TlAgBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61296219
_cell_length_b 7.61296219
_cell_length_c 7.61296313
_cell_angle_alpha 60.58479749
_cell_angle_beta 60.58479749
_cell_angle_gamma 60.58480322
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgBr3
_chemical_formula_sum 'Tl2 Ag2 Br6'
_cell_volume 316.11502619
_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 0.27391600 0.27391600 0.27391600 1
Tl Tl1 1 0.77391600 0.77391600 0.77391600 1
Ag Ag2 1 0.00245000 0.00245000 0.00245000 1
Ag Ag3 1 0.50245000 0.50245000 0.50245000 1
Br Br4 1 0.80776100 0.24766800 0.69670500 1
Br Br5 1 0.69670500 0.80776100 0.24766800 1
Br Br6 1 0.24766800 0.69670500 0.80776100 1
Br Br7 1 0.30776100 0.19670500 0.74766800 1
Br Br8 1 0.19670500 0.74766800 0.30776100 1
Br Br9 1 0.74766800 0.30776100 0.19670500 1
|
# generated using pymatgen
data_TlAgBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68015591
_cell_length_b 7.68015591
_cell_length_c 18.56503164
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgBr3
_chemical_formula_sum 'Tl6 Ag6 Br18'
_cell_volume 948.34508570
_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
Tl Tl0 1 0.33333333 0.66666667 0.94058267 1.0
Tl Tl1 1 0.33333333 0.66666667 0.44058267 1.0
Tl Tl2 1 0.00000000 0.00000000 0.27391600 1.0
Tl Tl3 1 0.00000000 0.00000000 0.77391600 1.0
Tl Tl4 1 0.66666667 0.33333333 0.60724933 1.0
Tl Tl5 1 0.66666667 0.33333333 0.10724933 1.0
Ag Ag6 1 0.33333333 0.66666667 0.66911667 1.0
Ag Ag7 1 0.33333333 0.66666667 0.16911667 1.0
Ag Ag8 1 0.00000000 0.00000000 0.00245000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50245000 1.0
Ag Ag10 1 0.66666667 0.33333333 0.33578333 1.0
Ag Ag11 1 0.66666667 0.33333333 0.83578333 1.0
Br Br12 1 0.55704967 0.55400633 0.25071133 1.0
Br Br13 1 0.44599367 0.00304333 0.25071133 1.0
Br Br14 1 0.99695667 0.44295033 0.25071133 1.0
Br Br15 1 0.22371633 0.33637667 0.08404467 1.0
Br Br16 1 0.11266033 0.77628367 0.08404467 1.0
Br Br17 1 0.66362333 0.88733967 0.08404467 1.0
Br Br18 1 0.22371633 0.88733967 0.58404467 1.0
Br Br19 1 0.11266033 0.33637667 0.58404467 1.0
Br Br20 1 0.66362333 0.77628367 0.58404467 1.0
Br Br21 1 0.89038300 0.66971000 0.41737800 1.0
Br Br22 1 0.77932700 0.10961700 0.41737800 1.0
Br Br23 1 0.33029000 0.22067300 0.41737800 1.0
Br Br24 1 0.89038300 0.22067300 0.91737800 1.0
Br Br25 1 0.77932700 0.66971000 0.91737800 1.0
Br Br26 1 0.33029000 0.10961700 0.91737800 1.0
Br Br27 1 0.55704967 0.00304333 0.75071133 1.0
Br Br28 1 0.44599367 0.44295033 0.75071133 1.0
Br Br29 1 0.99695667 0.55400633 0.75071133 1.0
|
[
[
6.400975020686352,
4.546370303998981,
10.95729440661968
],
[
1.9931000222795883,
1.4156235143720368,
3.4118214264826148
],
[
8.794151409321334,
6.246152919984718,
15.053973142671456
],
[
4.3862764109145695,
3.1154061303577727,
7.508500162534393
],
[
5.409002230860636,
1.2037032641821888,
5.840716512500782
],
[
1.9373021487240771,
1.8990796951198083,
7.58027314942769
],
[
3.654570305938994,
4.710721987467237,
5.410488709734963
],
[
6.83907670860368,
4.3344500538091335,
7.512782999564754
],
[
3.4279224584445744,
5.029826484746754,
9.216970274734962
],
[
5.141750516882217,
1.5799751978402932,
9.647198077500782
]
] |
[
[
6.631525955909466,
0,
3.738991415137064
],
[
2.18422404090406,
6.26149357925389,
3.7389914151370633
],
[
0,
0,
7.61296313
]
] |
[
81,
81,
47,
47,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.824385
| 0
| 0.036618
| 161
| 161
|
[
"Ag",
"Br",
"Tl"
] |
mp-4344
|
mp-4344
|
HoTaO4
|
# generated using pymatgen
data_HoTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53921492
_cell_length_b 6.53921492
_cell_length_c 5.09102731
_cell_angle_alpha 69.48821896
_cell_angle_beta 69.48821896
_cell_angle_gamma 115.06646841
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTaO4
_chemical_formula_sum 'Ho2 Ta2 O8'
_cell_volume 149.39102369
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.63145000 0.36855000 0.25000000 1
Ho Ho1 1 0.36855000 0.63145000 0.75000000 1
Ta Ta2 1 0.10185000 0.89815000 0.25000000 1
Ta Ta3 1 0.89815000 0.10185000 0.75000000 1
O O4 1 0.27662200 0.21341900 0.78595800 1
O O5 1 0.78658100 0.72337800 0.71404200 1
O O6 1 0.72337800 0.78658100 0.21404200 1
O O7 1 0.21341900 0.27662200 0.28595800 1
O O8 1 0.05174800 0.63228800 0.15907100 1
O O9 1 0.36771200 0.94825200 0.34092900 1
O O10 1 0.94825200 0.36771200 0.84092900 1
O O11 1 0.63228800 0.05174800 0.65907100 1
|
# generated using pymatgen
data_HoTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02063600
_cell_length_b 11.03431000
_cell_length_c 5.09102731
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.74884529
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTaO4
_chemical_formula_sum 'Ho4 Ta4 O16'
_cell_volume 298.78204736
_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 0.00000000 0.36855000 0.75000000 1.0
Ho Ho1 1 0.50000000 0.13145000 0.25000000 1.0
Ho Ho2 1 0.50000000 0.86855000 0.75000000 1.0
Ho Ho3 1 0.00000000 0.63145000 0.25000000 1.0
Ta Ta4 1 0.50000000 0.39815000 0.75000000 1.0
Ta Ta5 1 0.00000000 0.10185000 0.25000000 1.0
Ta Ta6 1 0.00000000 0.89815000 0.75000000 1.0
Ta Ta7 1 0.50000000 0.60185000 0.25000000 1.0
O O8 1 0.74502050 0.46839850 0.21404200 1.0
O O9 1 0.25497950 0.46839850 0.28595800 1.0
O O10 1 0.75497950 0.03160150 0.78595800 1.0
O O11 1 0.24502050 0.03160150 0.71404200 1.0
O O12 1 0.34201800 0.29027000 0.84092900 1.0
O O13 1 0.65798200 0.29027000 0.65907100 1.0
O O14 1 0.15798200 0.20973000 0.15907100 1.0
O O15 1 0.84201800 0.20973000 0.34092900 1.0
O O16 1 0.24502050 0.96839850 0.21404200 1.0
O O17 1 0.75497950 0.96839850 0.28595800 1.0
O O18 1 0.25497950 0.53160150 0.78595800 1.0
O O19 1 0.74502050 0.53160150 0.71404200 1.0
O O20 1 0.84201800 0.79027000 0.84092900 1.0
O O21 1 0.15798200 0.79027000 0.65907100 1.0
O O22 1 0.65798200 0.70973000 0.15907100 1.0
O O23 1 0.34201800 0.70973000 0.34092900 1.0
|
[
[
0.09156913558035164,
1.7657761754557297,
3.877056532872041
],
[
3.391359597376051,
3.0253679717582975,
-1.106591414572574
],
[
1.9361281925540619,
4.303166115820278,
2.2682481611554386
],
[
1.5468005404023413,
0.4879780313937486,
0.5022169571440278
],
[
3.540081284884185,
3.4658082709233886,
3.0178575964605154
],
[
2.106844401264635,
1.02252119275427,
4.8114748248647645
],
[
-0.057152551927782715,
1.3253358762906382,
-0.2473924781610484
],
[
1.376084331691768,
3.7686229544597563,
-2.0410097065652986
],
[
2.5442027283040076,
4.543212019883995,
0.5063173845231248
],
[
0.5765769533814439,
3.0293829505536625,
2.02152237272426
],
[
0.938726004652394,
0.24793212733003153,
2.264147733776343
],
[
2.906351779574959,
1.7617611966603643,
0.748942745575207
]
] |
[
[
4.768256995802922,
0,
-1.78389581902709
],
[
-1.28532826284652,
4.791144147214027,
-1.9848539826734433
],
[
0,
0,
6.53921492
]
] |
[
67,
67,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.735923
| 4.0918
| 0.004399
| 15
| 15
|
[
"Ho",
"O",
"Ta"
] |
mp-1215395
|
mp-1215395
|
Zr3TiFe8
|
# generated using pymatgen
data_Zr3TiFe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56428310
_cell_length_b 8.56428310
_cell_length_c 8.56428341
_cell_angle_alpha 33.59055455
_cell_angle_beta 33.59055455
_cell_angle_gamma 33.59056397
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3TiFe8
_chemical_formula_sum 'Zr3 Ti1 Fe8'
_cell_volume 171.27315888
_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 0.37511200 0.37511200 0.37511200 1
Zr Zr1 1 0.99870300 0.99870300 0.99870300 1
Zr Zr2 1 0.50129100 0.50129100 0.50129100 1
Ti Ti3 1 0.87489000 0.87489000 0.87489000 1
Fe Fe4 1 0.43667300 0.93681400 0.43667300 1
Fe Fe5 1 0.93754300 0.43950500 0.93754300 1
Fe Fe6 1 0.43667300 0.43667300 0.93681400 1
Fe Fe7 1 0.93754300 0.93754300 0.43950500 1
Fe Fe8 1 0.18775800 0.18775800 0.18775800 1
Fe Fe9 1 0.68749600 0.68749600 0.68749600 1
Fe Fe10 1 0.93681400 0.43667300 0.43667300 1
Fe Fe11 1 0.43950500 0.93754300 0.93754300 1
|
# generated using pymatgen
data_Zr3TiFe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94934937
_cell_length_b 4.94934937
_cell_length_c 24.22053570
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3TiFe8
_chemical_formula_sum 'Zr9 Ti3 Fe24'
_cell_volume 513.81951989
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333333 0.66666667 0.04177867 1.0
Zr Zr1 1 0.66666667 0.33333333 0.33203633 1.0
Zr Zr2 1 0.33333333 0.66666667 0.16795767 1.0
Zr Zr3 1 0.00000000 0.00000000 0.37511200 1.0
Zr Zr4 1 0.33333333 0.66666667 0.66536967 1.0
Zr Zr5 1 0.00000000 0.00000000 0.50129100 1.0
Zr Zr6 1 0.66666667 0.33333333 0.70844533 1.0
Zr Zr7 1 0.00000000 0.00000000 0.99870300 1.0
Zr Zr8 1 0.66666667 0.33333333 0.83462433 1.0
Ti Ti9 1 0.66666667 0.33333333 0.20822333 1.0
Ti Ti10 1 0.33333333 0.66666667 0.54155667 1.0
Ti Ti11 1 0.00000000 0.00000000 0.87489000 1.0
Fe Fe12 1 0.16661967 0.83338033 0.27005333 1.0
Fe Fe13 1 0.83267933 0.16732067 0.10486367 1.0
Fe Fe14 1 0.16661967 0.33323933 0.27005333 1.0
Fe Fe15 1 0.83267933 0.66535867 0.10486367 1.0
Fe Fe16 1 0.00000000 0.00000000 0.18775800 1.0
Fe Fe17 1 0.66666667 0.33333333 0.02082933 1.0
Fe Fe18 1 0.66676067 0.83338033 0.27005333 1.0
Fe Fe19 1 0.33464133 0.16732067 0.10486367 1.0
Fe Fe20 1 0.83328633 0.16671367 0.60338667 1.0
Fe Fe21 1 0.49934600 0.50065400 0.43819700 1.0
Fe Fe22 1 0.83328633 0.66657267 0.60338667 1.0
Fe Fe23 1 0.49934600 0.99869200 0.43819700 1.0
Fe Fe24 1 0.66666667 0.33333333 0.52109133 1.0
Fe Fe25 1 0.33333333 0.66666667 0.35416267 1.0
Fe Fe26 1 0.33342733 0.16671367 0.60338667 1.0
Fe Fe27 1 0.00130800 0.50065400 0.43819700 1.0
Fe Fe28 1 0.49995300 0.50004700 0.93672000 1.0
Fe Fe29 1 0.16601267 0.83398733 0.77153033 1.0
Fe Fe30 1 0.49995300 0.99990600 0.93672000 1.0
Fe Fe31 1 0.16601267 0.33202533 0.77153033 1.0
Fe Fe32 1 0.33333333 0.66666667 0.85442467 1.0
Fe Fe33 1 0.00000000 0.00000000 0.68749600 1.0
Fe Fe34 1 0.00009400 0.50004700 0.93672000 1.0
Fe Fe35 1 0.66797467 0.83398733 0.77153033 1.0
|
[
[
2.585088496307088,
1.5832280501826104,
8.563787401776592
],
[
6.882572769005999,
4.215206667346082,
2.8898716547532106
],
[
3.4546524702016375,
2.11578934426009,
5.682793719324383
],
[
6.029314110276687,
3.692631504255433,
5.716843423474277
],
[
5.379117829402006,
1.8430573864802804,
3.5901070029067212
],
[
4.101271420833275,
3.9570698240854862,
7.839393057098482
],
[
3.009336808600912,
1.8430573864802802,
2.8748409091459135
],
[
6.461087952646773,
3.9570698240854862,
8.55165158980115
],
[
1.2939363333874319,
0.7924666026311783,
4.277281517213869
],
[
4.737886286914676,
2.9017012294683817,
9.995534252609461
],
[
4.086283020283778,
3.95399294771634,
3.590107002906721
],
[
5.388670099733071,
1.8550103547620658,
7.839393057098482
]
] |
[
[
4.73822586190913,
0,
1.4301288911743038
],
[
2.1532851969401956,
4.22068089046101,
1.4301288911743038
],
[
0,
0,
8.56428341
]
] |
[
40,
40,
40,
22,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.279298
| 0
| 0.001885
| 160
| 160
|
[
"Fe",
"Ti",
"Zr"
] |
mp-1112988
|
mp-1112988
|
Cs2NaGaCl6
|
# generated using pymatgen
data_Cs2NaGaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44602108
_cell_length_b 7.44602108
_cell_length_c 7.44602108
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaGaCl6
_chemical_formula_sum 'Cs2 Na1 Ga1 Cl6'
_cell_volume 291.91592422
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77081200 0.22918800 0.22918800 1
Cl Cl5 1 0.22918800 0.22918800 0.77081200 1
Cl Cl6 1 0.22918800 0.77081200 0.77081200 1
Cl Cl7 1 0.22918800 0.77081200 0.22918800 1
Cl Cl8 1 0.77081200 0.22918800 0.77081200 1
Cl Cl9 1 0.77081200 0.77081200 0.22918800 1
|
# generated using pymatgen
data_Cs2NaGaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.53026400
_cell_length_b 10.53026400
_cell_length_c 10.53026400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaGaCl6
_chemical_formula_sum 'Cs8 Na4 Ga4 Cl24'
_cell_volume 1167.66369589
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22918800 0.00000000 1.0
Cl Cl17 1 0.72918800 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77081200 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72918800 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27081200 1.0
Cl Cl21 1 0.77081200 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72918800 0.50000000 1.0
Cl Cl23 1 0.72918800 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27081200 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22918800 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77081200 1.0
Cl Cl27 1 0.77081200 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22918800 0.50000000 1.0
Cl Cl29 1 0.22918800 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77081200 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22918800 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77081200 1.0
Cl Cl33 1 0.27081200 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72918800 0.00000000 1.0
Cl Cl35 1 0.22918800 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27081200 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72918800 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27081200 1.0
Cl Cl39 1 0.27081200 0.50000000 0.00000000 1.0
|
[
[
2.1494811374648144,
1.5199126883339444,
3.723010540000001
],
[
6.448443412394443,
4.559738065001831,
11.16903162
],
[
4.29896227492963,
3.0398253766678875,
7.446021080000001
],
[
0,
0,
0
],
[
3.134751703331386,
4.686267756480256,
5.4295492192830395
],
[
1.970541131733144,
1.3933829968555194,
7.446021080000001
],
[
5.463172846527873,
1.3933829968555187,
9.462492940716961
],
[
3.134751703331386,
4.686267756480256,
9.462492940716961
],
[
5.463172846527873,
1.3933829968555187,
5.4295492192830395
],
[
6.627383418126115,
4.686267756480256,
7.4460210799999995
]
] |
[
[
6.448443412394443,
0,
3.7230105399999998
],
[
2.149481137464813,
6.079650753335775,
3.7230105399999993
],
[
0,
0,
7.44602108
]
] |
[
55,
55,
11,
31,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.983859
| 2.8457
| 0.053465
| 225
| 225
|
[
"Cl",
"Cs",
"Ga",
"Na"
] |
mp-1037
|
mp-1037
|
PrPt5
|
# generated using pymatgen
data_PrPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44512202
_cell_length_b 5.44512202
_cell_length_c 4.43578000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000022
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPt5
_chemical_formula_sum 'Pr1 Pt5'
_cell_volume 113.89793796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.33333300 0.66666700 0.00000000 1
Pt Pt2 1 0.66666700 0.33333300 0.00000000 1
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1
Pt Pt4 1 0.50000000 0.50000000 0.50000000 1
Pt Pt5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PrPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44512202
_cell_length_b 5.44512202
_cell_length_c 4.43578000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPt5
_chemical_formula_sum 'Pr1 Pt5'
_cell_volume 113.89793828
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt1 1 0.33333333 0.66666667 0.00000000 1.0
Pt Pt2 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt4 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.2036034734255808e-15,
3.143742657048103,
1.2071105495815914e-8
],
[
6.018017367127904e-16,
1.5718713285240515,
2.7225610160355527
],
[
2.217890000000001,
2.357806992786077,
1.3612805140533297
],
[
2.217890000000001,
2.357806992786077,
4.08384152405333
],
[
2.21789,
3.1117483982914496e-17,
2.72256101
]
] |
[
[
4.43578,
0,
2.7161318893609234e-16
],
[
1.805405210138371e-15,
4.715613985572154,
-2.7225609918933413
],
[
0,
0,
5.44512202
]
] |
[
59,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.695798
| 0
| 0
| 191
| 191
|
[
"Pr",
"Pt"
] |
mp-1184001
|
mp-1184001
|
GaCu3
|
# generated using pymatgen
data_GaCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61371779
_cell_length_b 4.61371779
_cell_length_c 4.61371818
_cell_angle_alpha 133.84688004
_cell_angle_beta 133.84689354
_cell_angle_gamma 67.32724759
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCu3
_chemical_formula_sum 'Ga1 Cu3'
_cell_volume 50.23210199
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_GaCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61679250
_cell_length_b 3.61679250
_cell_length_c 7.68005200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCu3
_chemical_formula_sum 'Ga2 Cu6'
_cell_volume 100.46420379
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu6 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.3445400994302887,
0.8180266715446125,
0.8892188119354858
],
[
0.37885313288486844,
2.454080014633838,
0.8892184183902816
],
[
1.3616966161575788,
1.6360533430892252,
-1.4176402798371164
]
] |
[
[
3.3273835827029994,
0,
-1.4176398862919124
],
[
-0.6039903503878419,
3.2721066861784505,
-1.4176406733823204
],
[
0,
0,
4.61371779
]
] |
[
31,
29,
29,
29
] |
[
1,
1,
1
] | -0.091013
| 0
| 0.003673
| 139
| 139
|
[
"Cu",
"Ga"
] |
mp-1184108
|
mp-1184108
|
Er2TlZn
|
# generated using pymatgen
data_Er2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16467399
_cell_length_b 5.16467399
_cell_length_c 5.16467399
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TlZn
_chemical_formula_sum 'Er2 Tl1 Zn1'
_cell_volume 97.41228709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Er2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30395200
_cell_length_b 7.30395200
_cell_length_c 7.30395200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TlZn
_chemical_formula_sum 'Er8 Tl4 Zn4'
_cell_volume 389.64914865
_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 0.75000000 0.25000000 0.75000000 1.0
Er Er1 1 0.75000000 0.25000000 0.25000000 1.0
Er Er2 1 0.75000000 0.75000000 0.25000000 1.0
Er Er3 1 0.75000000 0.75000000 0.75000000 1.0
Er Er4 1 0.25000000 0.25000000 0.25000000 1.0
Er Er5 1 0.25000000 0.25000000 0.75000000 1.0
Er Er6 1 0.25000000 0.75000000 0.75000000 1.0
Er Er7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn12 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn13 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn14 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.472738877604739,
3.1627039908310173,
7.747010985000001
],
[
1.4909129592015793,
1.0542346636103388,
2.5823369950000004
],
[
2.9818259184031595,
2.1084693272206776,
5.164673990000001
],
[
0,
0,
0
]
] |
[
[
4.472738877604738,
0,
2.582336995000001
],
[
1.4909129592015795,
4.216938654441357,
2.5823369950000004
],
[
0,
0,
5.16467399
]
] |
[
68,
68,
81,
30
] |
[
1,
1,
1
] | -0.319044
| 0
| 0.011835
| 225
| 225
|
[
"Er",
"Tl",
"Zn"
] |
mp-1183791
|
mp-1183791
|
DyLuAg2
|
# generated using pymatgen
data_DyLuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10344420
_cell_length_b 5.10344420
_cell_length_c 5.10344420
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLuAg2
_chemical_formula_sum 'Dy1 Lu1 Ag2'
_cell_volume 93.98858550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_DyLuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21736000
_cell_length_b 7.21736000
_cell_length_c 7.21736000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLuAg2
_chemical_formula_sum 'Dy4 Lu4 Ag8'
_cell_volume 375.95434240
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.9464748826642335,
2.0834723701277165,
5.103444199999999
],
[
0,
0,
0
],
[
4.41971232399635,
3.1252085551915747,
7.655166299999999
],
[
1.4732374413321165,
1.0417361850638573,
2.551722099999999
]
] |
[
[
4.41971232399635,
0,
2.5517221
],
[
1.473237441332117,
4.166944740255433,
2.5517221
],
[
0,
0,
5.103444199999999
]
] |
[
66,
71,
47,
47
] |
[
1,
1,
1
] | -0.338333
| 0
| 0
| 225
| 225
|
[
"Ag",
"Dy",
"Lu"
] |
mp-1212423
|
mp-1212423
|
Ho12In3Fe2
|
# generated using pymatgen
data_Ho12In3Fe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41018458
_cell_length_b 8.41018458
_cell_length_c 8.41018458
_cell_angle_alpha 110.32462477
_cell_angle_beta 110.32462477
_cell_angle_gamma 107.77757231
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho12In3Fe2
_chemical_formula_sum 'Ho12 In3 Fe2'
_cell_volume 457.62635408
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.45554400 0.20772900 0.24781500 1
Ho Ho1 1 0.54445600 0.79227100 0.75218500 1
Ho Ho2 1 0.95991400 0.20772900 0.75218500 1
Ho Ho3 1 0.20772900 0.95991400 0.75218500 1
Ho Ho4 1 0.04008600 0.79227100 0.24781500 1
Ho Ho5 1 0.79227100 0.04008600 0.24781500 1
Ho Ho6 1 0.20772900 0.45554400 0.24781500 1
Ho Ho7 1 0.79227100 0.54445600 0.75218500 1
Ho Ho8 1 0.30505300 0.30505300 0.61010600 1
Ho Ho9 1 0.69494700 0.69494700 0.38989400 1
Ho Ho10 1 0.30505300 0.69494700 0.00000000 1
Ho Ho11 1 0.69494700 0.30505300 0.00000000 1
In In12 1 0.50000000 0.00000000 0.50000000 1
In In13 1 0.00000000 0.50000000 0.50000000 1
In In14 1 0.00000000 0.00000000 0.00000000 1
Fe Fe15 1 0.38865100 0.38865100 0.00000000 1
Fe Fe16 1 0.61134900 0.61134900 0.00000000 1
|
# generated using pymatgen
data_Ho12In3Fe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60869600
_cell_length_b 9.60869600
_cell_length_c 9.91316000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho12In3Fe2
_chemical_formula_sum 'Ho24 In6 Fe4'
_cell_volume 915.25270749
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.24781500 0.00000000 0.79227100 1.0
Ho Ho1 1 0.25218500 0.50000000 0.70772900 1.0
Ho Ho2 1 0.75218500 0.00000000 0.79227100 1.0
Ho Ho3 1 0.00000000 0.75218500 0.79227100 1.0
Ho Ho4 1 0.74781500 0.50000000 0.70772900 1.0
Ho Ho5 1 0.50000000 0.74781500 0.70772900 1.0
Ho Ho6 1 0.00000000 0.24781500 0.79227100 1.0
Ho Ho7 1 0.50000000 0.25218500 0.70772900 1.0
Ho Ho8 1 0.30505300 0.30505300 0.00000000 1.0
Ho Ho9 1 0.19494700 0.19494700 0.50000000 1.0
Ho Ho10 1 0.80505300 0.19494700 0.50000000 1.0
Ho Ho11 1 0.19494700 0.80505300 0.50000000 1.0
Ho Ho12 1 0.74781500 0.50000000 0.29227100 1.0
Ho Ho13 1 0.75218500 0.00000000 0.20772900 1.0
Ho Ho14 1 0.25218500 0.50000000 0.29227100 1.0
Ho Ho15 1 0.50000000 0.25218500 0.29227100 1.0
Ho Ho16 1 0.24781500 0.00000000 0.20772900 1.0
Ho Ho17 1 0.00000000 0.24781500 0.20772900 1.0
Ho Ho18 1 0.50000000 0.74781500 0.29227100 1.0
Ho Ho19 1 0.00000000 0.75218500 0.20772900 1.0
Ho Ho20 1 0.80505300 0.80505300 0.50000000 1.0
Ho Ho21 1 0.69494700 0.69494700 0.00000000 1.0
Ho Ho22 1 0.30505300 0.69494700 0.00000000 1.0
Ho Ho23 1 0.69494700 0.30505300 0.00000000 1.0
In In24 1 0.50000000 0.00000000 0.00000000 1.0
In In25 1 0.00000000 0.50000000 0.00000000 1.0
In In26 1 0.00000000 0.00000000 0.00000000 1.0
In In27 1 0.00000000 0.50000000 0.50000000 1.0
In In28 1 0.50000000 0.00000000 0.50000000 1.0
In In29 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe30 1 0.00000000 0.00000000 0.61134900 1.0
Fe Fe31 1 0.00000000 0.00000000 0.38865100 1.0
Fe Fe32 1 0.50000000 0.50000000 0.11134900 1.0
Fe Fe33 1 0.50000000 0.50000000 0.88865100 1.0
|
[
[
2.0289035758059217,
6.622927118377191,
-2.9151162145266207
],
[
1.7914091742392413,
0.27657337685174704,
5.836298865072085
],
[
0.10205243406564343,
3.1430260535985712,
-0.14662831136763646
],
[
1.1097305641440625,
1.4332263383734134,
2.5738857147491814
],
[
3.7182603159795202,
3.7564744416303664,
3.0678109619131
],
[
2.710582185901099,
5.466274156855526,
0.34729693579628174
],
[
5.087477004666306,
1.4332263383734123,
5.342373617544395
],
[
-1.267164254621144,
5.466274156855527,
-2.421190966998933
],
[
0.24909478255714929,
4.794787170657865,
2.921182650765479
],
[
3.5712179674880136,
2.1047133245710734,
-2.2001542505703596e-10
],
[
-2.825829322129845,
4.794787170657865,
0.7810537327639374
],
[
6.646142072175008,
2.1047133245710734,
2.1401289177815257
],
[
1.9101563750225816,
3.4497502476144692,
-2.7445009647272682
],
[
3.9432821544919836,
4.608078089770033e-16,
2.7445009643666496
],
[
0,
0,
0
],
[
6.306211574350843,
2.6814977669712223,
-0.6505415343521006
],
[
5.400665484678289,
4.218002728257717,
0.6505415336308646
]
] |
[
[
7.886564308983968,
0,
-2.9211826512666996
],
[
-4.066251558938805,
6.8995004952289385,
-2.5678192781878364
],
[
0,
0,
8.41018458
]
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
49,
49,
49,
26,
26
] |
[
1,
1,
1
] | -0.215801
| 0
| 0
| 139
| 139
|
[
"Fe",
"Ho",
"In"
] |
mp-1094643
|
mp-1094643
|
MgGa
|
# generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82796374
_cell_length_b 5.82796374
_cell_length_c 6.80903495
_cell_angle_alpha 75.75324344
_cell_angle_beta 75.75324344
_cell_angle_gamma 32.10542719
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg3 Ga3'
_cell_volume 118.81643854
_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
Mg Mg0 1 0.99235400 0.99235400 0.02384200 1
Mg Mg1 1 0.94920200 0.94920200 0.59106000 1
Mg Mg2 1 0.67050900 0.67050900 0.66580200 1
Ga Ga3 1 0.62096200 0.62096200 0.27183200 1
Ga Ga4 1 0.32629800 0.32629800 0.33107000 1
Ga Ga5 1 0.27400800 0.27400800 0.94972700 1
|
# generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.20143601
_cell_length_b 3.22311600
_cell_length_c 6.80903495
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.83781014
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg6 Ga6'
_cell_volume 237.63287748
_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
Mg Mg0 1 0.99235400 0.00000000 0.97615800 1.0
Mg Mg1 1 0.94920200 0.00000000 0.40894000 1.0
Mg Mg2 1 0.67050900 0.00000000 0.33419800 1.0
Mg Mg3 1 0.49235400 0.50000000 0.97615800 1.0
Mg Mg4 1 0.44920200 0.50000000 0.40894000 1.0
Mg Mg5 1 0.17050900 0.50000000 0.33419800 1.0
Ga Ga6 1 0.62096200 0.00000000 0.72816800 1.0
Ga Ga7 1 0.82629800 0.50000000 0.66893000 1.0
Ga Ga8 1 0.77400800 0.50000000 0.05027300 1.0
Ga Ga9 1 0.12096200 0.50000000 0.72816800 1.0
Ga Ga10 1 0.32629800 0.00000000 0.66893000 1.0
Ga Ga11 1 0.27400800 0.00000000 0.05027300 1.0
|
[
[
3.598148462993925e-16,
0.0827902741579515,
0.14040841896500378
],
[
1.075096879063388e-17,
0.550036665795918,
3.878833860075053
],
[
8.122395739233153e-16,
3.5677020955502807,
3.588322373972877
],
[
1.586158747787925e-16,
4.104193033779944,
0.7636410375088386
],
[
1.6115580014385125,
1.8808313107225234,
1.7560020753491938
],
[
1.6115580014385122,
2.447023232736551,
5.818465062877817
]
] |
[
[
3.2231160028770245,
0,
1.9735893481019796e-16
],
[
-1.611558001438512,
5.4139598586156845,
-1.434252701601899
],
[
0,
0,
6.80903495
]
] |
[
12,
12,
12,
31,
31,
31
] |
[
1,
1,
1
] | -0.072518
| 0
| 0.0758
| 8
| 8
|
[
"Ga",
"Mg"
] |
mp-22724
|
mp-22724
|
CeZrF7
|
# generated using pymatgen
data_CeZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91083600
_cell_length_b 6.36407700
_cell_length_c 8.56427821
_cell_angle_alpha 77.63500111
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZrF7
_chemical_formula_sum 'Ce2 Zr2 F14'
_cell_volume 314.68946861
_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 0.24138600 0.84228100 0.18681300 1
Ce Ce1 1 0.74138600 0.15771900 0.81318700 1
Zr Zr2 1 0.75198100 0.31105000 0.27636600 1
Zr Zr3 1 0.25198100 0.68895000 0.72363400 1
F F4 1 0.47389700 0.43967800 0.73082000 1
F F5 1 0.03713000 0.94241500 0.71280200 1
F F6 1 0.99998700 0.46245900 0.74144600 1
F F7 1 0.03183400 0.11868600 0.28342300 1
F F8 1 0.97389700 0.56032200 0.26918000 1
F F9 1 0.42377100 0.05226300 0.97565500 1
F F10 1 0.92377100 0.94773700 0.02434500 1
F F11 1 0.24738400 0.74278800 0.48129900 1
F F12 1 0.53183400 0.88131400 0.71657700 1
F F13 1 0.53713000 0.05758500 0.28719800 1
F F14 1 0.49998700 0.53754100 0.25855400 1
F F15 1 0.74738400 0.25721200 0.51870100 1
F F16 1 0.75243200 0.35690000 0.03267300 1
F F17 1 0.25243200 0.64310000 0.96732700 1
|
# generated using pymatgen
data_CeZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36407700
_cell_length_b 5.91083600
_cell_length_c 8.56427821
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.36499889
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZrF7
_chemical_formula_sum 'Ce2 Zr2 F14'
_cell_volume 314.68946861
_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 0.15771900 0.75861400 0.18681300 1.0
Ce Ce1 1 0.84228100 0.25861400 0.81318700 1.0
Zr Zr2 1 0.68895000 0.24801900 0.27636600 1.0
Zr Zr3 1 0.31105000 0.74801900 0.72363400 1.0
F F4 1 0.56032200 0.52610300 0.73082000 1.0
F F5 1 0.05758500 0.96287000 0.71280200 1.0
F F6 1 0.53754100 0.00001300 0.74144600 1.0
F F7 1 0.88131400 0.96816600 0.28342300 1.0
F F8 1 0.43967800 0.02610300 0.26918000 1.0
F F9 1 0.94773700 0.57622900 0.97565500 1.0
F F10 1 0.05226300 0.07622900 0.02434500 1.0
F F11 1 0.25721200 0.75261600 0.48129900 1.0
F F12 1 0.11868600 0.46816600 0.71657700 1.0
F F13 1 0.94241500 0.46287000 0.28719800 1.0
F F14 1 0.46245900 0.50001300 0.25855400 1.0
F F15 1 0.74278800 0.25261600 0.51870100 1.0
F F16 1 0.64310000 0.24756800 0.03267300 1.0
F F17 1 0.35690000 0.74756800 0.96732700 1.0
|
[
[
4.484042941304,
0.980452475231621,
1.384979860066996
],
[
1.5286249413039998,
5.235998778146988,
5.8165034731094485
],
[
1.4659996338839996,
4.282824091015192,
1.4279777813972716
],
[
4.421417633883999,
1.9336271623634163,
5.773505551779173
],
[
3.1097085521079997,
3.4832143991956084,
5.4953418504606715
],
[
5.69136665932,
0.3579743454258078,
6.026158093662536
],
[
0.00007684086800003628,
3.3415974231923906,
5.617391700809049
],
[
5.722670446775999,
5.478645519920115,
1.226263219039955
],
[
0.15429055210799975,
2.7332368541829997,
1.7061414827157722
],
[
3.4059951174439993,
5.891560861523282,
7.064209728801424
],
[
0.4505771174439999,
0.32489039185532587,
0.13727360437502048
],
[
4.448589746975999,
1.5989458597840192,
3.7714513423372487
],
[
2.767252446776,
0.7378057334584932,
5.97522011413649
],
[
2.7359486593199995,
5.8584769079528005,
1.1753252395139084
],
[
2.955494840868,
2.8748538301862174,
1.5840916323673953
],
[
1.4931717469759995,
4.617505393594589,
3.430031990839194
],
[
1.4633338468479997,
3.997799801047783,
-0.5965927233298989
],
[
4.418751846848,
2.218651452330825,
7.798076056506344
]
] |
[
[
5.910836,
0,
3.6193431938424723e-16
],
[
-3.806478564752832e-16,
6.216451253378608,
-1.362794876823556
],
[
0,
0,
8.56427821
]
] |
[
58,
58,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -4.179059
| 0.0713
| 0
| 4
| 4
|
[
"Ce",
"F",
"Zr"
] |
mp-569759
|
mp-569759
|
Zn5(BRh2)4
|
# generated using pymatgen
data_Zn5(BRh2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57790097
_cell_length_b 9.57790097
_cell_length_c 2.86837300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 127.19016509
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn5(BRh2)4
_chemical_formula_sum 'Zn5 B4 Rh8'
_cell_volume 209.62109127
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.19843100 0.80156900 0.50000000 1
Zn Zn1 1 0.80156900 0.19843100 0.50000000 1
Zn Zn2 1 0.35358500 0.35358500 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.50000000 1
Zn Zn4 1 0.64641500 0.64641500 0.50000000 1
B B5 1 0.46634500 0.15608300 0.50000000 1
B B6 1 0.15608300 0.46634500 0.50000000 1
B B7 1 0.53365500 0.84391700 0.50000000 1
B B8 1 0.84391700 0.53365500 0.50000000 1
Rh Rh9 1 0.62361000 0.37639000 0.00000000 1
Rh Rh10 1 0.37639000 0.62361000 0.00000000 1
Rh Rh11 1 0.91932600 0.73281600 0.00000000 1
Rh Rh12 1 0.08067400 0.26718400 0.00000000 1
Rh Rh13 1 0.50000000 0.00000000 0.00000000 1
Rh Rh14 1 0.26718400 0.08067400 0.00000000 1
Rh Rh15 1 0.73281600 0.91932600 0.00000000 1
Rh Rh16 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Zn5(BRh2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51881600
_cell_length_b 17.15734600
_cell_length_c 2.86837300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn5(BRh2)4
_chemical_formula_sum 'Zn10 B8 Rh16'
_cell_volume 419.24218272
_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 0.50000000 0.30156900 0.50000000 1.0
Zn Zn1 1 0.00000000 0.19843100 0.50000000 1.0
Zn Zn2 1 0.64641500 0.00000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn4 1 0.35358500 0.00000000 0.50000000 1.0
Zn Zn5 1 0.00000000 0.80156900 0.50000000 1.0
Zn Zn6 1 0.50000000 0.69843100 0.50000000 1.0
Zn Zn7 1 0.14641500 0.50000000 0.50000000 1.0
Zn Zn8 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn9 1 0.85358500 0.50000000 0.50000000 1.0
B B10 1 0.18878600 0.34486900 0.50000000 1.0
B B11 1 0.68878600 0.15513100 0.50000000 1.0
B B12 1 0.31121400 0.15513100 0.50000000 1.0
B B13 1 0.81121400 0.34486900 0.50000000 1.0
B B14 1 0.68878600 0.84486900 0.50000000 1.0
B B15 1 0.18878600 0.65513100 0.50000000 1.0
B B16 1 0.81121400 0.65513100 0.50000000 1.0
B B17 1 0.31121400 0.84486900 0.50000000 1.0
Rh Rh18 1 0.00000000 0.37639000 0.00000000 1.0
Rh Rh19 1 0.50000000 0.12361000 0.00000000 1.0
Rh Rh20 1 0.67392900 0.40674500 0.00000000 1.0
Rh Rh21 1 0.82607100 0.09325500 0.00000000 1.0
Rh Rh22 1 0.25000000 0.25000000 0.00000000 1.0
Rh Rh23 1 0.32607100 0.40674500 0.00000000 1.0
Rh Rh24 1 0.17392900 0.09325500 0.00000000 1.0
Rh Rh25 1 0.75000000 0.25000000 0.00000000 1.0
Rh Rh26 1 0.50000000 0.87639000 0.00000000 1.0
Rh Rh27 1 0.00000000 0.62361000 0.00000000 1.0
Rh Rh28 1 0.17392900 0.90674500 0.00000000 1.0
Rh Rh29 1 0.32607100 0.59325500 0.00000000 1.0
Rh Rh30 1 0.75000000 0.75000000 0.00000000 1.0
Rh Rh31 1 0.82607100 0.90674500 0.00000000 1.0
Rh Rh32 1 0.67392900 0.59325500 0.00000000 1.0
Rh Rh33 1 0.25000000 0.75000000 0.00000000 1.0
|
[
[
1.4341865000000023,
6.116034441502047,
2.740115883309356
],
[
1.4341865000000005,
1.5140441187991207,
3.049364935793461
],
[
1.434186500000002,
4.93219723255708,
-2.448891611842202
],
[
1.4341865,
0,
8.781859533026728e-17
],
[
1.4341865000000011,
2.6978813277440894,
-1.33952853905498
],
[
1.4341865000000014,
4.071829574097521,
4.584532903618824
],
[
1.4341865000000023,
6.439153008373682,
-0.22545345773055767
],
[
1.4341865000000011,
3.558248986203649,
1.2049479154839944
],
[
1.4341865000000003,
1.1909255519274864,
6.014934276833375
],
[
2.868373000000001,
2.871885269311757,
5.784128831600411
],
[
1.8217069897326274e-15,
4.7581932909894125,
0.005351987502408314
],
[
2.356671472389635e-16,
0.6155489577737367,
7.485899652831822
],
[
2.8683730000000027,
7.014529602527433,
-1.696418833729003
],
[
2.8683730000000014,
3.8150392801505837,
2.8947404095514093
],
[
2.1407226141144383e-15,
5.591443650245661,
5.0153117587854315
],
[
7.805053805178269e-16,
2.0386349100555066,
0.7741690603173874
],
[
2.868373,
1.6642313175388772e-16,
4.788950485
]
] |
[
[
2.868373,
0,
1.7563719066053455e-16
],
[
2.9212279946322657e-15,
7.630078560301169,
-3.788420150897182
],
[
0,
0,
9.57790097
]
] |
[
30,
30,
30,
30,
30,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.421901
| 0
| 0.005522
| 65
| 65
|
[
"B",
"Rh",
"Zn"
] |
mp-1218003
|
mp-1218003
|
TaAl2Ni9
|
# generated using pymatgen
data_TaAl2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60612900
_cell_length_b 3.60612900
_cell_length_c 10.64952100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAl2Ni9
_chemical_formula_sum 'Ta1 Al2 Ni9'
_cell_volume 138.48814279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.34033800 1
Al Al2 1 0.00000000 0.00000000 0.65966200 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
Ni Ni4 1 0.50000000 0.50000000 0.33561600 1
Ni Ni5 1 0.50000000 0.50000000 0.66438400 1
Ni Ni6 1 0.50000000 0.00000000 0.17191000 1
Ni Ni7 1 0.50000000 0.00000000 0.50000000 1
Ni Ni8 1 0.50000000 0.00000000 0.82809000 1
Ni Ni9 1 0.00000000 0.50000000 0.17191000 1
Ni Ni10 1 0.00000000 0.50000000 0.50000000 1
Ni Ni11 1 0.00000000 0.50000000 0.82809000 1
|
# generated using pymatgen
data_TaAl2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60612900
_cell_length_b 3.60612900
_cell_length_c 10.64952100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAl2Ni9
_chemical_formula_sum 'Ta1 Al2 Ni9'
_cell_volume 138.48814279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.34033800 1.0
Al Al2 1 0.00000000 0.00000000 0.65966200 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.33561600 1.0
Ni Ni5 1 0.50000000 0.50000000 0.66438400 1.0
Ni Ni6 1 0.50000000 0.00000000 0.17191000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni8 1 0.50000000 0.00000000 0.82809000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.17191000 1.0
Ni Ni10 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni11 1 0.00000000 0.50000000 0.82809000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.6244366780979997
],
[
0,
0,
7.025084321902
],
[
1.8030645,
1.8030645,
2.208117168581223e-16
],
[
1.8030645,
1.8030645,
3.5741496399360004
],
[
1.8030645,
1.8030645,
7.075371360064
],
[
1.8030645,
0,
1.8307591551100002
],
[
1.8030645,
0,
5.3247605
],
[
1.8030645,
0,
8.81876184489
],
[
-1.1040585842906115e-16,
1.8030645,
1.8307591551100002
],
[
-1.1040585842906115e-16,
1.8030645,
5.3247605
],
[
-1.1040585842906115e-16,
1.8030645,
8.81876184489
]
] |
[
[
3.606129,
0,
2.208117168581223e-16
],
[
-2.208117168581223e-16,
3.606129,
2.208117168581223e-16
],
[
0,
0,
10.649521
]
] |
[
73,
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.437734
| 0
| 0
| 123
| 123
|
[
"Al",
"Ni",
"Ta"
] |
mp-2165
|
mp-2165
|
SmZn
|
# generated using pymatgen
data_SmZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63800800
_cell_length_b 3.63800800
_cell_length_c 3.63800800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZn
_chemical_formula_sum 'Sm1 Zn1'
_cell_volume 48.14940771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_SmZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63800800
_cell_length_b 3.63800800
_cell_length_c 3.63800800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZn
_chemical_formula_sum 'Sm1 Zn1'
_cell_volume 48.14940771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.8190039999999998,
1.819004,
1.8190040000000003
]
] |
[
[
3.638008,
0,
2.227637426236232e-16
],
[
-2.227637426236232e-16,
3.638008,
2.227637426236232e-16
],
[
0,
0,
3.638008
]
] |
[
62,
30
] |
[
1,
1,
1
] | -0.329687
| 0
| 0
| 221
| 221
|
[
"Sm",
"Zn"
] |
mp-972808
|
mp-972808
|
SiO2
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26390000
_cell_length_b 5.02236800
_cell_length_c 5.09856993
_cell_angle_alpha 61.62754332
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 186.19327326
_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
Si Si0 1 0.93807500 0.58639400 0.64731400 1
Si Si1 1 0.56345200 0.74176500 0.69406900 1
Si Si2 1 0.43807500 0.41360600 0.35268600 1
Si Si3 1 0.06345200 0.25823500 0.30593100 1
O O4 1 0.94673400 0.44124500 0.42259600 1
O O5 1 0.75074200 0.65374700 0.68447700 1
O O6 1 0.54353900 0.10404600 0.48469900 1
O O7 1 0.51255800 0.65658700 0.03256800 1
O O8 1 0.44673400 0.55875500 0.57740400 1
O O9 1 0.25074200 0.34625300 0.31552300 1
O O10 1 0.04353900 0.89595400 0.51530100 1
O O11 1 0.01255800 0.34341300 0.96743200 1
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02236800
_cell_length_b 8.26390000
_cell_length_c 5.09856993
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.37245668
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 186.19327309
_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
Si Si0 1 0.41360600 0.06192500 0.64731400 1.0
Si Si1 1 0.25823500 0.43654800 0.69406900 1.0
Si Si2 1 0.58639400 0.56192500 0.35268600 1.0
Si Si3 1 0.74176500 0.93654800 0.30593100 1.0
O O4 1 0.55875500 0.05326600 0.42259600 1.0
O O5 1 0.34625300 0.24925800 0.68447700 1.0
O O6 1 0.89595400 0.45646100 0.48469900 1.0
O O7 1 0.34341300 0.48744200 0.03256800 1.0
O O8 1 0.44124500 0.55326600 0.57740400 1.0
O O9 1 0.65374700 0.74925800 0.31552300 1.0
O O10 1 0.10404600 0.95646100 0.51530100 1.0
O O11 1 0.65658700 0.98744200 0.96743200 1.0
|
[
[
0.5089387574040877,
2.903925042411919,
0.5117420074999994
],
[
-0.3846717925111084,
3.1136733490420396,
3.6075890172000005
],
[
2.0905822446877687,
1.5821899534199633,
4.6436920075
],
[
2.9841927946029636,
1.3724416467898437,
7.7395390172
],
[
1.7823877819120097,
1.8958142527785704,
0.44018489739999966
],
[
0.08062694251682713,
3.0706425340020194,
2.0598431861999993
],
[
3.3254591820329207,
2.174415452364718,
3.7721480579000004
],
[
1.6458391809561272,
0.14610379318425312,
4.0281719438
],
[
0.8171332201798456,
2.5903007430533127,
4.572134897400001
],
[
2.518894059575029,
1.4154724618298633,
6.1917931862
],
[
-0.7259381799410654,
2.311699543467166,
7.9040980579
],
[
0.9536818211357281,
4.34001120264763,
8.1601219438
]
] |
[
[
5.022368,
0,
3.075313447670047e-16
],
[
-2.422846997908145,
4.486114995831883,
3.1219736725017224e-16
],
[
0,
0,
8.2639
]
] |
[
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.262443
| 5.5678
| 0.004736
| 4
| 4
|
[
"Si",
"O"
] |
mp-10342
|
mp-10342
|
Tm6ReO12
|
# generated using pymatgen
data_Tm6ReO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38700862
_cell_length_b 6.38700862
_cell_length_c 6.38700861
_cell_angle_alpha 98.81782821
_cell_angle_beta 98.81782821
_cell_angle_gamma 98.81782828
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm6ReO12
_chemical_formula_sum 'Tm6 Re1 O12'
_cell_volume 250.22366669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.68252300 0.85611000 0.38997500 1
Tm Tm1 1 0.38997500 0.68252300 0.85611000 1
Tm Tm2 1 0.85611000 0.38997500 0.68252300 1
Tm Tm3 1 0.31747700 0.14389000 0.61002500 1
Tm Tm4 1 0.61002500 0.31747700 0.14389000 1
Tm Tm5 1 0.14389000 0.61002500 0.31747700 1
Re Re6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.43019200 0.58993700 0.17734200 1
O O8 1 0.17734200 0.43019200 0.58993700 1
O O9 1 0.58993700 0.17734200 0.43019200 1
O O10 1 0.56980800 0.41006300 0.82265800 1
O O11 1 0.82265800 0.56980800 0.41006300 1
O O12 1 0.41006300 0.82265800 0.56980800 1
O O13 1 0.92230700 0.03843700 0.70153600 1
O O14 1 0.96156300 0.29846400 0.07769300 1
O O15 1 0.29846400 0.07769300 0.96156300 1
O O16 1 0.07769300 0.96156300 0.29846400 1
O O17 1 0.03843700 0.70153600 0.92230700 1
O O18 1 0.70153600 0.92230700 0.03843700 1
|
# generated using pymatgen
data_Tm6ReO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70023799
_cell_length_b 9.70023799
_cell_length_c 9.21200632
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm6ReO12
_chemical_formula_sum 'Tm18 Re3 O36'
_cell_volume 750.67099966
_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
Tm Tm0 1 0.03965367 0.25289433 0.64286933 1.0
Tm Tm1 1 0.74710567 0.78675933 0.64286933 1.0
Tm Tm2 1 0.21324067 0.96034633 0.64286933 1.0
Tm Tm3 1 0.96034633 0.74710567 0.35713067 1.0
Tm Tm4 1 0.25289433 0.21324067 0.35713067 1.0
Tm Tm5 1 0.78675933 0.03965367 0.35713067 1.0
Tm Tm6 1 0.70632033 0.58622767 0.97620267 1.0
Tm Tm7 1 0.41377233 0.12009267 0.97620267 1.0
Tm Tm8 1 0.87990733 0.29367967 0.97620267 1.0
Tm Tm9 1 0.62701300 0.08043900 0.69046400 1.0
Tm Tm10 1 0.91956100 0.54657400 0.69046400 1.0
Tm Tm11 1 0.45342600 0.37298700 0.69046400 1.0
Tm Tm12 1 0.37298700 0.91956100 0.30953600 1.0
Tm Tm13 1 0.08043900 0.45342600 0.30953600 1.0
Tm Tm14 1 0.54657400 0.62701300 0.30953600 1.0
Tm Tm15 1 0.29367967 0.41377233 0.02379733 1.0
Tm Tm16 1 0.58622767 0.87990733 0.02379733 1.0
Tm Tm17 1 0.12009267 0.70632033 0.02379733 1.0
Re Re18 1 0.00000000 0.00000000 0.00000000 1.0
Re Re19 1 0.66666667 0.33333333 0.33333333 1.0
Re Re20 1 0.33333333 0.66666667 0.66666667 1.0
O O21 1 0.03103500 0.22181500 0.39915700 1.0
O O22 1 0.77818500 0.80922000 0.39915700 1.0
O O23 1 0.19078000 0.96896500 0.39915700 1.0
O O24 1 0.96896500 0.77818500 0.60084300 1.0
O O25 1 0.22181500 0.19078000 0.60084300 1.0
O O26 1 0.80922000 0.03103500 0.60084300 1.0
O O27 1 0.36821367 0.85255733 0.55409333 1.0
O O28 1 0.51565633 0.36821367 0.44590667 1.0
O O29 1 0.85255733 0.48434367 0.44590667 1.0
O O30 1 0.63178633 0.14744267 0.44590667 1.0
O O31 1 0.48434367 0.63178633 0.55409333 1.0
O O32 1 0.14744267 0.51565633 0.55409333 1.0
O O33 1 0.69770167 0.55514833 0.73249033 1.0
O O34 1 0.44485167 0.14255333 0.73249033 1.0
O O35 1 0.85744667 0.30229833 0.73249033 1.0
O O36 1 0.63563167 0.11151833 0.93417633 1.0
O O37 1 0.88848167 0.52411333 0.93417633 1.0
O O38 1 0.47588667 0.36436833 0.93417633 1.0
O O39 1 0.03488033 0.18589067 0.88742667 1.0
O O40 1 0.18232300 0.70154700 0.77924000 1.0
O O41 1 0.51922400 0.81767700 0.77924000 1.0
O O42 1 0.29845300 0.48077600 0.77924000 1.0
O O43 1 0.15101033 0.96511967 0.88742667 1.0
O O44 1 0.81410933 0.84898967 0.88742667 1.0
O O45 1 0.36436833 0.88848167 0.06582367 1.0
O O46 1 0.11151833 0.47588667 0.06582367 1.0
O O47 1 0.52411333 0.63563167 0.06582367 1.0
O O48 1 0.30229833 0.44485167 0.26750967 1.0
O O49 1 0.55514833 0.85744667 0.26750967 1.0
O O50 1 0.14255333 0.69770167 0.26750967 1.0
O O51 1 0.70154700 0.51922400 0.22076000 1.0
O O52 1 0.84898967 0.03488033 0.11257333 1.0
O O53 1 0.18589067 0.15101033 0.11257333 1.0
O O54 1 0.96511967 0.81410933 0.11257333 1.0
O O55 1 0.81767700 0.29845300 0.22076000 1.0
O O56 1 0.48077600 0.18232300 0.22076000 1.0
|
[
[
0.5453902227431175,
1.9706489506885205,
3.4445170486854737
],
[
1.3066994592914005,
3.786558163721354,
0.010922630535421493
],
[
3.685764235980649,
0.8931565987916329,
1.2895808610124575
],
[
4.6234498638126595,
4.236569054674136,
0.9843199598355464
],
[
3.8621406272643766,
2.420659841641301,
4.417914377985599
],
[
1.483075850575128,
5.314061406571023,
3.1392561475085627
],
[
0,
0,
0
],
[
1.937012854449946,
3.5369224771996843,
4.294945946428975
],
[
2.6563201084492047,
5.106417549855632,
1.2557322230299153
],
[
4.723651189480147,
2.545350436933026,
2.4324289746734955
],
[
3.2318272321058306,
2.6702955281629714,
0.13389106209204515
],
[
2.5125199781065723,
1.1008004555070248,
3.173104785491104
],
[
0.4451888970756289,
3.6618675684296282,
1.9964080338475252
],
[
5.98014485269125,
0.48225738849064154,
0.8887713448417204
],
[
4.383836539744467,
0.23858683847212542,
5.166285692832667
],
[
5.019527725470944,
4.354586890610095,
-1.3443841739876454
],
[
-0.8113047661354741,
5.724960616872014,
3.5400656636792993
],
[
0.7850035468113097,
5.968631166890531,
-0.7374486843116469
],
[
0.14931236108483362,
1.8526311147525594,
5.7732211825086654
]
] |
[
[
6.311518843095108,
0,
-0.9790858007394897
],
[
-1.1426787565393306,
6.207218005362655,
-0.9790858007394897
],
[
0,
0,
6.38700861
]
] |
[
69,
69,
69,
69,
69,
69,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.683577
| 0.0682
| 0
| 148
| 148
|
[
"O",
"Re",
"Tm"
] |
mp-1113029
|
mp-1113029
|
Cs2KTlCl6
|
# generated using pymatgen
data_Cs2KTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98385640
_cell_length_b 7.98385640
_cell_length_c 7.98385640
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KTlCl6
_chemical_formula_sum 'Cs2 K1 Tl1 Cl6'
_cell_volume 359.85136389
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76754000 0.23246000 0.23246000 1
Cl Cl5 1 0.23246000 0.23246000 0.76754000 1
Cl Cl6 1 0.23246000 0.76754000 0.76754000 1
Cl Cl7 1 0.23246000 0.76754000 0.23246000 1
Cl Cl8 1 0.76754000 0.23246000 0.76754000 1
Cl Cl9 1 0.76754000 0.76754000 0.23246000 1
|
# generated using pymatgen
data_Cs2KTlCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29087800
_cell_length_b 11.29087800
_cell_length_c 11.29087800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KTlCl6
_chemical_formula_sum 'Cs8 K4 Tl4 Cl24'
_cell_volume 1439.40545590
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23246000 0.00000000 1.0
Cl Cl17 1 0.73246000 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76754000 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73246000 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26754000 1.0
Cl Cl21 1 0.76754000 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73246000 0.50000000 1.0
Cl Cl23 1 0.73246000 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26754000 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23246000 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76754000 1.0
Cl Cl27 1 0.76754000 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23246000 0.50000000 1.0
Cl Cl29 1 0.23246000 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76754000 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23246000 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76754000 1.0
Cl Cl33 1 0.26754000 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73246000 0.00000000 1.0
Cl Cl35 1 0.23246000 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26754000 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73246000 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26754000 1.0
Cl Cl39 1 0.26754000 0.50000000 0.00000000 1.0
|
[
[
2.3047408208556566,
1.629697863304483,
3.991928199999998
],
[
6.914222462566973,
4.889093589913456,
11.975784599999997
],
[
4.609481641711315,
3.2593957266089695,
7.983856399999999
],
[
0,
0,
0
],
[
3.37626092328787,
5.003433192002899,
5.8478554587439975
],
[
2.1430402048644255,
1.5153582612150425,
7.983856399999999
],
[
5.842702360134761,
1.515358261215041,
10.119857341255997
],
[
3.3762609232878695,
5.003433192002898,
10.119857341255997
],
[
5.842702360134762,
1.5153582612150416,
5.8478554587439975
],
[
7.075923078558206,
5.003433192002897,
7.983856399999996
]
] |
[
[
6.914222462566975,
0,
3.991928199999999
],
[
2.3047408208556566,
6.518791453217943,
3.9919281999999985
],
[
0,
0,
7.983856399999999
]
] |
[
55,
55,
19,
81,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.862158
| 2.3781
| 0.006459
| 225
| 225
|
[
"Cl",
"Cs",
"K",
"Tl"
] |
mp-1206825
|
mp-1206825
|
Lu2SeO2
|
# generated using pymatgen
data_Lu2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75204004
_cell_length_b 3.75204004
_cell_length_c 6.71051500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000067
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2SeO2
_chemical_formula_sum 'Lu2 Se1 O2'
_cell_volume 81.81282864
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33333300 0.66666700 0.29275200 1
Lu Lu1 1 0.66666700 0.33333300 0.70724800 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.33333300 0.66666700 0.62505400 1
O O4 1 0.66666700 0.33333300 0.37494600 1
|
# generated using pymatgen
data_Lu2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75204004
_cell_length_b 3.75204004
_cell_length_c 6.71051500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2SeO2
_chemical_formula_sum 'Lu2 Se1 O2'
_cell_volume 81.81282927
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33333333 0.66666667 0.29275200 1.0
Lu Lu1 1 0.66666667 0.33333333 0.70724800 1.0
Se Se2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.33333333 0.66666667 0.62505400 1.0
O O4 1 0.66666667 0.33333333 0.37494600 1.0
|
[
[
1.8760200010014578,
1.083120667208398,
4.74599831272
],
[
-3.608979782429732e-16,
2.1662413344167963,
1.9645166872800006
],
[
0,
0,
0
],
[
1.8760200010014578,
1.083120667208398,
2.5160807571900015
],
[
-3.608979782429732e-16,
2.1662413344167963,
4.194434242810001
]
] |
[
[
3.7520400020029157,
0,
1.062866428843936e-15
],
[
-1.8760200010014583,
3.2493620016251943,
2.2974619126293533e-16
],
[
0,
0,
6.710515
]
] |
[
71,
71,
34,
8,
8
] |
[
1,
1,
1
] | -3.520195
| 2.0255
| 0
| 164
| 164
|
[
"Lu",
"O",
"Se"
] |
mp-864990
|
mp-864990
|
Mn2AlW
|
# generated using pymatgen
data_Mn2AlW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17196536
_cell_length_b 4.17196536
_cell_length_c 4.17196536
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2AlW
_chemical_formula_sum 'Mn2 Al1 W1'
_cell_volume 51.34605539
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1
Al Al2 1 0.24999900 0.24999900 0.24999900 1
W W3 1 0.74999900 0.74999900 0.74999900 1
|
# generated using pymatgen
data_Mn2AlW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90004999
_cell_length_b 5.90004999
_cell_length_c 5.90004999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2AlW
_chemical_formula_sum 'Mn8 Al4 W4'
_cell_volume 205.38422090
_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 0.75000000 0.75000000 1.0
Mn Mn1 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn2 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn4 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.75000000 1.0
Al Al8 1 0.00000000 0.00000000 0.50000000 1.0
Al Al9 1 0.00000000 0.50000000 0.00000000 1.0
Al Al10 1 0.50000000 0.00000000 0.00000000 1.0
Al Al11 1 0.50000000 0.50000000 0.50000000 1.0
W W12 1 0.00000000 0.00000000 0.00000000 1.0
W W13 1 0.00000000 0.50000000 0.50000000 1.0
W W14 1 0.50000000 0.00000000 0.50000000 1.0
W W15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.408685323645794,
1.7031977260944557,
4.17196536
],
[
3.6130183507273954,
2.5547999955371345,
6.257948039999999
],
[
1.2043330270816024,
0.8516022694426798,
2.0859826800000003
]
] |
[
[
3.613027985468691,
0,
2.0859826799999994
],
[
1.2043426618228963,
3.40639545218891,
2.0859826799999994
],
[
0,
0,
4.17196536
]
] |
[
25,
25,
13,
74
] |
[
1,
1,
1
] | -0.215196
| 0
| 0
| 225
| 225
|
[
"Mn",
"Al",
"W"
] |
mp-1028663
|
mp-1028663
|
WSeS
|
# generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25432378
_cell_length_b 3.25432378
_cell_length_c 36.89402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999549
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W4 Se4 S4'
_cell_volume 338.38275330
_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
W W0 1 0.33333300 0.66666700 0.71817200 1
W W1 1 0.33333300 0.66666700 0.09392900 1
W W2 1 0.66666700 0.33333300 0.90607100 1
W W3 1 0.66666700 0.33333300 0.28182800 1
Se Se4 1 0.33333300 0.66666700 0.32807600 1
Se Se5 1 0.66666700 0.33333300 0.67192400 1
Se Se6 1 0.66666700 0.33333300 0.76443000 1
Se Se7 1 0.33333300 0.66666700 0.23557000 1
S S8 1 0.33333300 0.66666700 0.94804300 1
S S9 1 0.66666700 0.33333300 0.05195700 1
S S10 1 0.66666700 0.33333300 0.13590200 1
S S11 1 0.33333300 0.66666700 0.86409800 1
|
# generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25432378
_cell_length_b 3.25432378
_cell_length_c 36.89402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSeS
_chemical_formula_sum 'W4 Se4 S4'
_cell_volume 338.38273830
_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
W W0 1 0.33333333 0.66666667 0.71817200 1.0
W W1 1 0.33333333 0.66666667 0.09392900 1.0
W W2 1 0.66666667 0.33333333 0.90607100 1.0
W W3 1 0.66666667 0.33333333 0.28182800 1.0
Se Se4 1 0.33333333 0.66666667 0.32807600 1.0
Se Se5 1 0.66666667 0.33333333 0.67192400 1.0
Se Se6 1 0.66666667 0.33333333 0.76443000 1.0
Se Se7 1 0.33333333 0.66666667 0.23557000 1.0
S S8 1 0.33333333 0.66666667 0.94804300 1.0
S S9 1 0.66666667 0.33333333 0.05195700 1.0
S S10 1 0.66666667 0.33333333 0.13590200 1.0
S S11 1 0.33333333 0.66666667 0.86409800 1.0
|
[
[
1.627162000921389,
0.9394423338597677,
10.397769559528
],
[
1.627162000921389,
0.9394423338597677,
33.428607031846
],
[
-3.838721192427937e-16,
1.8788846677195359,
3.4654189681539975
],
[
-3.838721192427937e-16,
1.8788846677195359,
26.496256440472
],
[
1.627162000921389,
0.9394423338597677,
24.789981526023997
],
[
-3.838721192427937e-16,
1.8788846677195359,
12.104044473976
],
[
-3.838721192427937e-16,
1.8788846677195359,
8.691125704819997
],
[
1.627162000921389,
0.9394423338597677,
28.202900295179997
],
[
1.627162000921389,
0.9394423338597677,
1.9169029088820015
],
[
-3.838721192427937e-16,
1.8788846677195359,
34.977123091117996
],
[
-3.838721192427937e-16,
1.8788846677195359,
31.880054078548
],
[
1.627162000921389,
0.9394423338597677,
5.013971921451999
]
] |
[
[
3.2543240018427775,
0,
9.218749608994845e-16
],
[
-1.6271620009213896,
2.818327001579304,
1.9926986002830577e-16
],
[
0,
0,
36.894026
]
] |
[
74,
74,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.998704
| 0.7894
| 0.014388
| 164
| 164
|
[
"S",
"Se",
"W"
] |
mp-864762
|
mp-864762
|
LiMg2Zn
|
# generated using pymatgen
data_LiMg2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68791148
_cell_length_b 4.68791148
_cell_length_c 4.68791148
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2Zn
_chemical_formula_sum 'Li1 Mg2 Zn1'
_cell_volume 72.84893561
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiMg2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62970799
_cell_length_b 6.62970799
_cell_length_c 6.62970799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2Zn
_chemical_formula_sum 'Li4 Mg8 Zn4'
_cell_volume 291.39574169
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg5 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg6 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg7 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg9 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn12 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn13 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn14 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.7065669549151368,
1.9138318475559182,
4.68791148
],
[
4.059850432372705,
2.8707477713338774,
7.0318672200000005
],
[
1.3532834774575682,
0.9569159237779586,
2.3439557400000006
],
[
0,
0,
0
]
] |
[
[
4.059850432372706,
0,
2.3439557400000006
],
[
1.3532834774575677,
3.8276636951118364,
2.3439557400000006
],
[
0,
0,
4.6879114799999995
]
] |
[
3,
12,
12,
30
] |
[
1,
1,
1
] | -0.137441
| 0
| 0
| 225
| 225
|
[
"Li",
"Mg",
"Zn"
] |
mp-637600
|
mp-637600
|
Gd6CoBr10
|
# generated using pymatgen
data_Gd6CoBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41021500
_cell_length_b 9.16433396
_cell_length_c 9.25713003
_cell_angle_alpha 108.98047926
_cell_angle_beta 97.38554786
_cell_angle_gamma 106.10606424
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd6CoBr10
_chemical_formula_sum 'Gd6 Co1 Br10'
_cell_volume 554.32934434
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.86455600 0.13906500 0.68137700 1
Gd Gd1 1 0.52512800 0.70358200 0.40636600 1
Gd Gd2 1 0.47487200 0.29641800 0.59363400 1
Gd Gd3 1 0.13544400 0.86093500 0.31862300 1
Gd Gd4 1 0.62336200 0.04435000 0.25126500 1
Gd Gd5 1 0.37663800 0.95565000 0.74873500 1
Co Co6 1 0.50000000 0.00000000 0.50000000 1
Br Br7 1 0.41066200 0.62911400 0.67829200 1
Br Br8 1 0.76624700 0.08863400 0.96315000 1
Br Br9 1 0.23375300 0.91136600 0.03685000 1
Br Br10 1 0.95153600 0.81973700 0.58620800 1
Br Br11 1 0.29598500 0.26783700 0.86007700 1
Br Br12 1 0.70401500 0.73216300 0.13992300 1
Br Br13 1 0.04846400 0.18026300 0.41379200 1
Br Br14 1 0.58933800 0.37088600 0.32170800 1
Br Br15 1 0.86952000 0.46899200 0.77943300 1
Br Br16 1 0.13048000 0.53100800 0.22056700 1
|
# generated using pymatgen
data_Gd6CoBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41021500
_cell_length_b 9.16433396
_cell_length_c 9.25713003
_cell_angle_alpha 108.98047926
_cell_angle_beta 97.38554786
_cell_angle_gamma 106.10606424
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd6CoBr10
_chemical_formula_sum 'Gd6 Co1 Br10'
_cell_volume 554.32934432
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.86455600 0.13906500 0.68137700 1.0
Gd Gd1 1 0.52512800 0.70358200 0.40636600 1.0
Gd Gd2 1 0.47487200 0.29641800 0.59363400 1.0
Gd Gd3 1 0.13544400 0.86093500 0.31862300 1.0
Gd Gd4 1 0.62336200 0.04435000 0.25126500 1.0
Gd Gd5 1 0.37663800 0.95565000 0.74873500 1.0
Co Co6 1 0.50000000 0.00000000 0.50000000 1.0
Br Br7 1 0.41066200 0.62911400 0.67829200 1.0
Br Br8 1 0.76624700 0.08863400 0.96315000 1.0
Br Br9 1 0.23375300 0.91136600 0.03685000 1.0
Br Br10 1 0.95153600 0.81973700 0.58620800 1.0
Br Br11 1 0.29598500 0.26783700 0.86007700 1.0
Br Br12 1 0.70401500 0.73216300 0.13992300 1.0
Br Br13 1 0.04846400 0.18026300 0.41379200 1.0
Br Br14 1 0.58933800 0.37088600 0.32170800 1.0
Br Br15 1 0.86952000 0.46899200 0.77943300 1.0
Br Br16 1 0.13048000 0.53100800 0.22056700 1.0
|
[
[
5.943158405973837,
1.1331740981085128,
5.06955724254434
],
[
1.7834883442586278,
5.7331528299384,
1.1644317211732798
],
[
2.615288004924142,
2.4153683515847204,
4.159485914374611
],
[
-1.5443820567910675,
7.015347083414608,
0.2543603930035507
],
[
4.45009265338198,
0.36138691440055043,
1.6000172361779663
],
[
-0.05131630419921095,
7.78713426712257,
3.7239003993699247
],
[
3.6743685124796417,
0,
4.152290282251773
],
[
1.161985483563364,
5.126348754592736,
4.012684595822047
],
[
5.369480884627201,
0.7222360264031203,
7.921928540061183
],
[
-0.9707045354444311,
7.42628515512,
-2.598010904513293
],
[
4.5743959193026456,
6.679644307778219,
2.076858885032283
],
[
1.3850073108146193,
2.182475467695608,
6.881572454364647
],
[
3.0137690383681495,
5.966045713827513,
-1.5576548188167563
],
[
-0.175619570119875,
1.4688768737449023,
3.2470587505156066
],
[
3.2367908656194064,
3.0221724269303842,
1.3112330397258434
],
[
5.006365860688817,
3.8215912459648917,
4.989144751057743
],
[
-0.6075895115060478,
4.32692993555823,
0.3347728844901478
]
] |
[
[
7.348737024959283,
0,
-0.9525494654964543
],
[
-2.9499606757765138,
8.14852118152312,
-2.980662928955656
],
[
0,
0,
9.25713003
]
] |
[
64,
64,
64,
64,
64,
64,
27,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.916371
| 0.0013
| 0
| 2
| 2
|
[
"Br",
"Co",
"Gd"
] |
mp-1229114
|
mp-1229114
|
Al(V4Sn)3
|
# generated using pymatgen
data_Al(V4Sn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93352600
_cell_length_b 4.94285300
_cell_length_c 9.80322600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(V4Sn)3
_chemical_formula_sum 'Al1 V12 Sn3'
_cell_volume 239.05846739
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.50000000 1
V V1 1 0.50000000 0.00000000 0.61555100 1
V V2 1 0.50000000 0.00000000 0.12554400 1
V V3 1 0.74444300 0.50000000 0.25874200 1
V V4 1 0.74444300 0.50000000 0.74125800 1
V V5 1 0.00000000 0.73014700 0.50000000 1
V V6 1 0.00000000 0.75046800 0.00000000 1
V V7 1 0.50000000 0.00000000 0.38444900 1
V V8 1 0.50000000 0.00000000 0.87445600 1
V V9 1 0.25555700 0.50000000 0.25874200 1
V V10 1 0.25555700 0.50000000 0.74125800 1
V V11 1 0.00000000 0.26985300 0.50000000 1
V V12 1 0.00000000 0.24953200 0.00000000 1
Sn Sn13 1 0.50000000 0.50000000 0.00000000 1
Sn Sn14 1 0.00000000 0.00000000 0.25073900 1
Sn Sn15 1 0.00000000 0.00000000 0.74926100 1
|
# generated using pymatgen
data_Al(V4Sn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93352600
_cell_length_b 4.94285300
_cell_length_c 9.80322600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(V4Sn)3
_chemical_formula_sum 'Al1 V12 Sn3'
_cell_volume 239.05846739
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.50000000 1.0
V V1 1 0.50000000 0.00000000 0.61555100 1.0
V V2 1 0.50000000 0.00000000 0.12554400 1.0
V V3 1 0.74444300 0.50000000 0.25874200 1.0
V V4 1 0.74444300 0.50000000 0.74125800 1.0
V V5 1 0.00000000 0.73014700 0.50000000 1.0
V V6 1 0.00000000 0.75046800 0.00000000 1.0
V V7 1 0.50000000 0.00000000 0.38444900 1.0
V V8 1 0.50000000 0.00000000 0.87445600 1.0
V V9 1 0.25555700 0.50000000 0.25874200 1.0
V V10 1 0.25555700 0.50000000 0.74125800 1.0
V V11 1 0.00000000 0.26985300 0.50000000 1.0
V V12 1 0.00000000 0.24953200 0.00000000 1.0
Sn Sn13 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn14 1 0.00000000 0.00000000 0.25073900 1.0
Sn Sn15 1 0.00000000 0.00000000 0.74926100 1.0
|
[
[
2.466763,
2.4714265,
4.901613
],
[
2.466763,
0,
6.034385567526
],
[
2.466763,
0,
1.230736204944
],
[
3.6727288960179996,
2.4714265,
2.536506301692001
],
[
3.6727288960179996,
2.4714265,
7.266719698308
],
[
-2.209880837172876e-16,
3.6090092893910004,
4.901613
],
[
-2.271384874705305e-16,
3.7094530052040002,
2.271384874705305e-16
],
[
2.466763,
0,
3.768840432474
],
[
2.466763,
0,
8.572489795056
],
[
1.2607971039819996,
2.4714265,
2.5365063016920004
],
[
1.2607971039819996,
2.4714265,
7.266719698308
],
[
-8.167437153800703e-17,
1.3338437106090002,
4.901613
],
[
-7.552396778476419e-17,
1.2333999947960002,
7.552396778476419e-17
],
[
2.466763,
2.4714265,
3.023768982379034e-16
],
[
0,
0,
2.458051084014
],
[
0,
0,
7.345174915986
]
] |
[
[
4.933526,
0,
3.0209134122051223e-16
],
[
-3.0266245525529464e-16,
4.942853,
3.0266245525529464e-16
],
[
0,
0,
9.803226
]
] |
[
13,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
50,
50,
50
] |
[
1,
1,
1
] | -0.080393
| 0
| 0.001998
| 47
| 47
|
[
"Al",
"Sn",
"V"
] |
mp-23262
|
mp-23262
|
Bi2O3
|
# generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27644700
_cell_length_b 5.93334900
_cell_length_c 7.52775057
_cell_angle_alpha 67.52812651
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2O3
_chemical_formula_sum 'Bi8 O12'
_cell_volume 341.59589742
_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
Bi Bi0 1 0.54130100 0.03967600 0.72302400 1
Bi Bi1 1 0.04130100 0.96032400 0.77697600 1
Bi Bi2 1 0.45869900 0.96032400 0.27697600 1
Bi Bi3 1 0.95869900 0.03967600 0.22302400 1
Bi Bi4 1 0.68324100 0.52409600 0.13427400 1
Bi Bi5 1 0.18324100 0.47590400 0.36572600 1
Bi Bi6 1 0.31675900 0.47590400 0.86572600 1
Bi Bi7 1 0.81675900 0.52409600 0.63427400 1
O O8 1 0.53310500 0.26923500 0.98810900 1
O O9 1 0.03310500 0.73076500 0.51189100 1
O O10 1 0.46689500 0.73076500 0.01189100 1
O O11 1 0.96689500 0.26923500 0.48810900 1
O O12 1 0.54986200 0.23656300 0.37671700 1
O O13 1 0.04986200 0.76343700 0.12328300 1
O O14 1 0.45013800 0.76343700 0.62328300 1
O O15 1 0.95013800 0.23656300 0.87671700 1
O O16 1 0.70179700 0.77767800 0.29432200 1
O O17 1 0.20179700 0.22232200 0.20567800 1
O O18 1 0.29820300 0.22232200 0.70567800 1
O O19 1 0.79820300 0.77767800 0.79432200 1
|
# generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93334900
_cell_length_b 8.27644700
_cell_length_c 7.52775057
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.47187349
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2O3
_chemical_formula_sum 'Bi8 O12'
_cell_volume 341.59589732
_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
Bi Bi0 1 0.96032400 0.45869900 0.72302400 1.0
Bi Bi1 1 0.03967600 0.95869900 0.77697600 1.0
Bi Bi2 1 0.03967600 0.54130100 0.27697600 1.0
Bi Bi3 1 0.96032400 0.04130100 0.22302400 1.0
Bi Bi4 1 0.47590400 0.31675900 0.13427400 1.0
Bi Bi5 1 0.52409600 0.81675900 0.36572600 1.0
Bi Bi6 1 0.52409600 0.68324100 0.86572600 1.0
Bi Bi7 1 0.47590400 0.18324100 0.63427400 1.0
O O8 1 0.73076500 0.46689500 0.98810900 1.0
O O9 1 0.26923500 0.96689500 0.51189100 1.0
O O10 1 0.26923500 0.53310500 0.01189100 1.0
O O11 1 0.73076500 0.03310500 0.48810900 1.0
O O12 1 0.76343700 0.45013800 0.37671700 1.0
O O13 1 0.23656300 0.95013800 0.12328300 1.0
O O14 1 0.23656300 0.54986200 0.62328300 1.0
O O15 1 0.76343700 0.04986200 0.87671700 1.0
O O16 1 0.22232200 0.29820300 0.29432200 1.0
O O17 1 0.77767800 0.79820300 0.20567800 1.0
O O18 1 0.77767800 0.70179700 0.70567800 1.0
O O19 1 0.22232200 0.20179700 0.79432200 1.0
|
[
[
3.6175580772471565,
5.029461950073244,
3.796397962453
],
[
-2.0002055749336303,
5.404760046858899,
7.934621462452999
],
[
-0.5615400757048057,
1.9266860478815186,
4.480049037547
],
[
5.056223576475981,
1.5513879510958628,
0.3418255375469998
],
[
2.4373537800090976,
0.9340298162773776,
2.621639075272999
],
[
2.057329720762078,
2.5440441827000035,
6.759862575273
],
[
0.6186642215332538,
6.022118181677384,
5.654807924727
],
[
0.998688280780273,
4.412103815254759,
1.5165844247270002
],
[
1.4927671264300109,
6.873432442111082,
3.864231722065
],
[
0.12458537588351552,
3.560789554821061,
8.002455222064999
],
[
1.56325087511234,
0.08271555584368008,
4.412215277934999
],
[
2.9314326256588354,
3.395358443133701,
0.2739917779350009
],
[
3.44579865876703,
2.6204992053455243,
3.7255432996859996
],
[
1.0488848420041452,
0.8575747936318572,
7.863766799686
],
[
-0.3897806572246793,
4.335648792609238,
4.550903700314
],
[
2.0071331595382054,
6.098573204322905,
0.4126802003140003
],
[
0.4722522022499472,
2.0473473910540414,
2.468061324741
],
[
4.022431298521227,
1.4307266079233398,
6.6062848247409995
],
[
2.5837657992924026,
4.908800606900721,
5.808385675259
],
[
-0.9664132969788775,
5.525421390031422,
1.6701621752589995
]
] |
[
[
5.933349,
0,
3.6331284305370745e-16
],
[
-2.877330998457649,
6.956147997954762,
4.609417820165082e-16
],
[
0,
0,
8.276447
]
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.641727
| 2.2488
| 0
| 14
| 14
|
[
"Bi",
"O"
] |
mp-1216091
|
mp-1216091
|
Y2Ga3Ni
|
# generated using pymatgen
data_Y2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27725656
_cell_length_b 4.27725656
_cell_length_c 7.54461800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000865
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Ga3Ni
_chemical_formula_sum 'Y2 Ga3 Ni1'
_cell_volume 119.53592627
_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 0.33333300 0.66666700 0.77140300 1
Y Y1 1 0.33333300 0.66666700 0.23736500 1
Ga Ga2 1 0.66666700 0.33333300 0.01303400 1
Ga Ga3 1 0.66666700 0.33333300 0.46133100 1
Ga Ga4 1 0.00000000 0.00000000 0.54361600 1
Ni Ni5 1 0.00000000 0.00000000 0.97325100 1
|
# generated using pymatgen
data_Y2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27725656
_cell_length_b 4.27725656
_cell_length_c 7.54461800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Ga3Ni
_chemical_formula_sum 'Y2 Ga3 Ni1'
_cell_volume 119.53593674
_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 0.33333333 0.66666667 0.77140300 1.0
Y Y1 1 0.33333333 0.66666667 0.23736500 1.0
Ga Ga2 1 0.66666667 0.33333333 0.01303400 1.0
Ga Ga3 1 0.66666667 0.33333333 0.46133100 1.0
Ga Ga4 1 0.00000000 0.00000000 0.54361600 1.0
Ni Ni5 1 0.00000000 0.00000000 0.97325100 1.0
|
[
[
2.1386280003856717,
1.234737666966344,
1.7246770409460022
],
[
2.1386280003856717,
1.234737666966344,
5.75378974843
],
[
-3.0632000642576966e-16,
2.4694753339326883,
7.4462814489880005
],
[
-3.0632000642576966e-16,
2.4694753339326883,
4.064051833442001
],
[
0,
0,
3.443242941312
],
[
0,
0,
0.201810986882001
]
] |
[
[
4.277256000771344,
0,
1.2116480123784143e-15
],
[
-2.1386280003856726,
3.7042130008990317,
2.6190642776680094e-16
],
[
0,
0,
7.544618
]
] |
[
39,
39,
31,
31,
31,
28
] |
[
1,
1,
1
] | -0.633636
| 0
| 0.025367
| 156
| 156
|
[
"Ga",
"Ni",
"Y"
] |
mp-6278
|
mp-6278
|
Zn2Cu(AsO4)2
|
# generated using pymatgen
data_Zn2Cu(AsO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15778200
_cell_length_b 5.41754254
_cell_length_c 6.85696112
_cell_angle_alpha 110.10657915
_cell_angle_beta 87.29606086
_cell_angle_gamma 112.30624269
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Cu(AsO4)2
_chemical_formula_sum 'Zn2 Cu1 As2 O8'
_cell_volume 165.69255335
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.77291400 0.25596600 0.81103000 1
Zn Zn1 1 0.22708600 0.74403400 0.18897000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.13625700 0.85196900 0.72364500 1
As As4 1 0.86374300 0.14803100 0.27635500 1
O O5 1 0.73307600 0.29710400 0.50751400 1
O O6 1 0.26692400 0.70289600 0.49248600 1
O O7 1 0.62795100 0.81107400 0.15137100 1
O O8 1 0.37204900 0.18892600 0.84862900 1
O O9 1 0.91238600 0.35345900 0.12251900 1
O O10 1 0.81802600 0.86982200 0.66550200 1
O O11 1 0.18197400 0.13017800 0.33449800 1
O O12 1 0.08761400 0.64654100 0.87748100 1
|
# generated using pymatgen
data_Zn2Cu(AsO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15778200
_cell_length_b 5.41754254
_cell_length_c 6.85696112
_cell_angle_alpha 110.10657915
_cell_angle_beta 87.29606086
_cell_angle_gamma 112.30624269
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Cu(AsO4)2
_chemical_formula_sum 'Zn2 Cu1 As2 O8'
_cell_volume 165.69255318
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.77291400 0.25596600 0.81103000 1.0
Zn Zn1 1 0.22708600 0.74403400 0.18897000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
As As3 1 0.13625700 0.85196900 0.72364500 1.0
As As4 1 0.86374300 0.14803100 0.27635500 1.0
O O5 1 0.73307600 0.29710400 0.50751400 1.0
O O6 1 0.26692400 0.70289600 0.49248600 1.0
O O7 1 0.62795100 0.81107400 0.15137100 1.0
O O8 1 0.37204900 0.18892600 0.84862900 1.0
O O9 1 0.91238600 0.35345900 0.12251900 1.0
O O10 1 0.81802600 0.86982200 0.66550200 1.0
O O11 1 0.18197400 0.13017800 0.33449800 1.0
O O12 1 0.08761400 0.64654100 0.87748100 1.0
|
[
[
1.6743632091346756,
1.2005338249159963,
1.8277190140319113
],
[
5.448278508587142,
3.4896743469349376,
7.134936316317984
],
[
3.5613208588609098,
2.345104085925467,
4.481327665174948
],
[
6.128930054688405,
3.995911965963668,
3.691806519060175
],
[
0.9937116630334136,
0.6942962058872655,
5.270848811289722
],
[
1.96067679276725,
1.3934796086895997,
3.995224159039859
],
[
5.16196492495457,
3.296728563161334,
4.967431171310037
],
[
3.5151153667116253,
3.804105902775824,
7.420066755112391
],
[
3.607526351010193,
0.8861022690751096,
1.5425885752375057
],
[
1.1479178778085133,
1.6577962902142593,
6.6964445277416464
],
[
2.651610397631597,
4.079646252455722,
3.9578524345211035
],
[
4.471031320090223,
0.6105619193952108,
5.004802895828792
],
[
5.974723839913307,
3.0324118816366745,
2.266210802608249
]
] |
[
[
5.152039500820867,
0,
0.2433190118043854
],
[
1.9706022169009527,
4.690208171850934,
1.86237519854551
],
[
0,
0,
6.85696112
]
] |
[
30,
30,
29,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.632242
| 0.4773
| 0
| 2
| 2
|
[
"As",
"Cu",
"O",
"Zn"
] |
mp-22543
|
mp-22543
|
Sr2GdCu3(PbO4)2
|
# generated using pymatgen
data_Sr2GdCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84619500
_cell_length_b 3.84619500
_cell_length_c 16.04175300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GdCu3(PbO4)2
_chemical_formula_sum 'Sr2 Gd1 Cu3 Pb2 O8'
_cell_volume 237.30911680
_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 0.00000000 0.00000000 0.77809200 1
Sr Sr1 1 0.00000000 0.00000000 0.22190800 1
Gd Gd2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Cu Cu4 1 0.50000000 0.50000000 0.89361000 1
Cu Cu5 1 0.50000000 0.50000000 0.10639000 1
Pb Pb6 1 0.50000000 0.50000000 0.38778800 1
Pb Pb7 1 0.50000000 0.50000000 0.61221200 1
O O8 1 0.00000000 0.50000000 0.90634800 1
O O9 1 0.50000000 0.00000000 0.09365200 1
O O10 1 0.00000000 0.50000000 0.09365200 1
O O11 1 0.50000000 0.00000000 0.90634800 1
O O12 1 0.00000000 0.00000000 0.38400500 1
O O13 1 0.50000000 0.50000000 0.74834900 1
O O14 1 0.50000000 0.50000000 0.25165100 1
O O15 1 0.00000000 0.00000000 0.61599500 1
|
# generated using pymatgen
data_Sr2GdCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84619500
_cell_length_b 3.84619500
_cell_length_c 16.04175300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GdCu3(PbO4)2
_chemical_formula_sum 'Sr2 Gd1 Cu3 Pb2 O8'
_cell_volume 237.30911680
_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 0.00000000 0.00000000 0.77809200 1.0
Sr Sr1 1 0.00000000 0.00000000 0.22190800 1.0
Gd Gd2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.50000000 0.89361000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.10639000 1.0
Pb Pb6 1 0.50000000 0.50000000 0.38778800 1.0
Pb Pb7 1 0.50000000 0.50000000 0.61221200 1.0
O O8 1 0.00000000 0.50000000 0.90634800 1.0
O O9 1 0.50000000 0.00000000 0.09365200 1.0
O O10 1 0.00000000 0.50000000 0.09365200 1.0
O O11 1 0.50000000 0.00000000 0.90634800 1.0
O O12 1 0.00000000 0.00000000 0.38400500 1.0
O O13 1 0.50000000 0.50000000 0.74834900 1.0
O O14 1 0.50000000 0.50000000 0.25165100 1.0
O O15 1 0.00000000 0.00000000 0.61599500 1.0
|
[
[
0,
0,
12.481959675276
],
[
0,
0,
3.5597933247239997
],
[
0,
0,
0
],
[
0,
0,
8.0208765
],
[
1.9230974999999997,
1.9230975,
14.33507089833
],
[
1.9230974999999997,
1.9230975,
1.7066821016700002
],
[
1.9230974999999997,
1.9230975,
6.220799312364001
],
[
1.9230974999999997,
1.9230975,
9.820953687635999
],
[
-1.1775575989116386e-16,
1.9230975,
14.539410748044
],
[
1.9230975,
0,
1.5023422519560001
],
[
-1.1775575989116386e-16,
1.9230975,
1.5023422519560001
],
[
1.9230975,
0,
14.539410748044
],
[
0,
0,
6.160113360765
],
[
1.9230974999999997,
1.9230975,
12.004829815797
],
[
1.9230974999999997,
1.9230975,
4.036923184203
],
[
0,
0,
9.881639639234999
]
] |
[
[
3.846195,
0,
2.355115197823277e-16
],
[
-2.355115197823277e-16,
3.846195,
2.355115197823277e-16
],
[
0,
0,
16.041753
]
] |
[
38,
38,
64,
29,
29,
29,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.052702
| 0
| 0.023603
| 123
| 123
|
[
"Cu",
"Gd",
"O",
"Pb",
"Sr"
] |
mp-1218727
|
mp-1218727
|
Sr2PrCu3(PbO4)2
|
# generated using pymatgen
data_Sr2PrCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86580500
_cell_length_b 3.90250611
_cell_length_c 16.03698769
_cell_angle_alpha 88.98069051
_cell_angle_beta 89.44168111
_cell_angle_gamma 89.50931386
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2PrCu3(PbO4)2
_chemical_formula_sum 'Sr2 Pr1 Cu3 Pb2 O8'
_cell_volume 241.88096198
_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 0.00213000 0.00783700 0.77593900 1
Sr Sr1 1 0.99787000 0.99216300 0.22406100 1
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50041500 0.50125400 0.88948100 1
Cu Cu4 1 0.49958500 0.49874600 0.11051900 1
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1
Pb Pb6 1 0.50502300 0.49606600 0.61056300 1
Pb Pb7 1 0.49497700 0.50393400 0.38943700 1
O O8 1 0.99970300 0.50325200 0.90171200 1
O O9 1 0.49915500 0.00014200 0.90122100 1
O O10 1 0.00029700 0.49674800 0.09828800 1
O O11 1 0.50084500 0.99985800 0.09877900 1
O O12 1 0.50161400 0.51026800 0.74652400 1
O O13 1 0.49838600 0.48973200 0.25347600 1
O O14 1 0.02901900 0.09721800 0.61249300 1
O O15 1 0.97098100 0.90278200 0.38750700 1
|
# generated using pymatgen
data_Sr2PrCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86580500
_cell_length_b 3.90250611
_cell_length_c 16.03698769
_cell_angle_alpha 88.98069051
_cell_angle_beta 89.44168111
_cell_angle_gamma 89.50931386
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2PrCu3(PbO4)2
_chemical_formula_sum 'Sr2 Pr1 Cu3 Pb2 O8'
_cell_volume 241.88096195
_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 0.00213000 0.00783700 0.77593900 1.0
Sr Sr1 1 0.99787000 0.99216300 0.22406100 1.0
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50041500 0.50125400 0.88948100 1.0
Cu Cu4 1 0.49958500 0.49874600 0.11051900 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb6 1 0.50502300 0.49606600 0.61056300 1.0
Pb Pb7 1 0.49497700 0.50393400 0.38943700 1.0
O O8 1 0.99970300 0.50325200 0.90171200 1.0
O O9 1 0.49915500 0.00014200 0.90122100 1.0
O O10 1 0.00029700 0.49674800 0.09828800 1.0
O O11 1 0.50084500 0.99985800 0.09877900 1.0
O O12 1 0.50161400 0.51026800 0.74652400 1.0
O O13 1 0.49838600 0.48973200 0.25347600 1.0
O O14 1 0.02901900 0.09721800 0.61249300 1.0
O O15 1 0.97098100 0.90278200 0.38750700 1.0
|
[
[
0.008490404678099868,
0.03057802379014323,
12.444348496741647
],
[
3.88987712907033,
3.871173129730749,
3.699732063591263
],
[
0,
0,
0
],
[
1.9508290633548804,
1.955768372706961,
14.3182449721929
],
[
1.9475384703935497,
1.945982780813931,
1.8258355881400063
],
[
0,
0,
8.018493845
],
[
1.968471960431979,
1.935526087722495,
9.845053854751756
],
[
1.9298955733164507,
1.966225065798397,
6.299026705581151
],
[
3.880952898547298,
1.963564071511696,
14.533340131104
],
[
1.9295489308288831,
0.0005540486637999667,
14.471682986059376
],
[
0.017414635201131512,
1.9381870820091962,
1.6107404292289083
],
[
1.9688186029195465,
3.901197104857092,
1.672397574273533
],
[
1.9557591165782127,
1.9909387576047988,
12.026316269015695
],
[
1.942608417170217,
1.9108123959160934,
4.117764291317213
],
[
0.11535997680599856,
0.37932044364299405,
9.830385016469718
],
[
3.7830075569424313,
3.5224307098778977,
6.313695543863189
]
] |
[
[
3.865621462044257,
0,
0.037669751894835825
],
[
0.03274607170417267,
3.901751153520892,
0.06942311843807214
],
[
0,
0,
16.03698769
]
] |
[
38,
38,
59,
29,
29,
29,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.033291
| 0
| 0.019084
| 2
| 2
|
[
"Cu",
"O",
"Pb",
"Pr",
"Sr"
] |
mp-1223840
|
mp-1223840
|
HoAgTe2
|
# generated using pymatgen
data_HoAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50544180
_cell_length_b 4.50544180
_cell_length_c 7.31668400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999711
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAgTe2
_chemical_formula_sum 'Ho1 Ag1 Te2'
_cell_volume 128.62331890
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.66666700 0.33333300 0.98664700 1
Ag Ag1 1 0.00000000 0.00000000 0.38509400 1
Te Te2 1 0.00000000 0.00000000 0.76687100 1
Te Te3 1 0.33333300 0.66666700 0.23138800 1
|
# generated using pymatgen
data_HoAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50544180
_cell_length_b 4.50544180
_cell_length_c 7.31668400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAgTe2
_chemical_formula_sum 'Ho1 Ag1 Te2'
_cell_volume 128.62331497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.66666667 0.33333333 0.98664700 1.0
Ag Ag1 1 0.00000000 0.00000000 0.38509400 1.0
Te Te2 1 0.00000000 0.00000000 0.76687100 1.0
Te Te3 1 0.33333333 0.66666667 0.23138800 1.0
|
[
[
4.534417655578792e-16,
2.601217998172432,
0.09769968145200024
],
[
0,
0,
4.4990728917039995
],
[
0,
0,
1.7057312242360003
],
[
2.252720998404107,
1.3006089990862162,
5.623691122608001
]
] |
[
[
4.505441996808215,
0,
1.2762878442006864e-15
],
[
-2.252720998404107,
3.9018269972586483,
2.7587874395573447e-16
],
[
0,
0,
7.316684
]
] |
[
67,
47,
52,
52
] |
[
1,
1,
1
] | -1.097552
| 1.102
| 0.020924
| 156
| 156
|
[
"Ag",
"Ho",
"Te"
] |
mp-1210532
|
mp-1210532
|
Lu5BiPd2
|
# generated using pymatgen
data_Lu5BiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72317895
_cell_length_b 8.72317895
_cell_length_c 8.72317895
_cell_angle_alpha 128.28852521
_cell_angle_beta 128.28852521
_cell_angle_gamma 76.15809277
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu5BiPd2
_chemical_formula_sum 'Lu10 Bi2 Pd4'
_cell_volume 397.49646046
_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
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.00000000 1
Lu Lu2 1 0.79517500 0.29517500 0.81191900 1
Lu Lu3 1 0.20482500 0.70482500 0.18808100 1
Lu Lu4 1 0.48325700 0.98325700 0.18808100 1
Lu Lu5 1 0.29517500 0.48325700 0.50000000 1
Lu Lu6 1 0.01674300 0.20482500 0.50000000 1
Lu Lu7 1 0.51674300 0.01674300 0.81191900 1
Lu Lu8 1 0.70482500 0.51674300 0.50000000 1
Lu Lu9 1 0.98325700 0.79517500 0.50000000 1
Bi Bi10 1 0.25000000 0.25000000 0.00000000 1
Bi Bi11 1 0.75000000 0.75000000 0.00000000 1
Pd Pd12 1 0.13798600 0.63798600 0.77597200 1
Pd Pd13 1 0.86201400 0.36201400 0.22402800 1
Pd Pd14 1 0.63798600 0.86201400 0.50000000 1
Pd Pd15 1 0.36201400 0.13798600 0.50000000 1
|
# generated using pymatgen
data_Lu5BiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60847400
_cell_length_b 7.60847400
_cell_length_c 13.73308599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu5BiPd2
_chemical_formula_sum 'Lu20 Bi4 Pd8'
_cell_volume 794.99291959
_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
Lu Lu0 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu2 1 0.65595950 0.15595950 0.36078450 1.0
Lu Lu3 1 0.84404050 0.34404050 0.13921550 1.0
Lu Lu4 1 0.34404050 0.84404050 0.36078450 1.0
Lu Lu5 1 0.15595950 0.34404050 0.36078450 1.0
Lu Lu6 1 0.65595950 0.84404050 0.13921550 1.0
Lu Lu7 1 0.15595950 0.65595950 0.13921550 1.0
Lu Lu8 1 0.34404050 0.15595950 0.13921550 1.0
Lu Lu9 1 0.84404050 0.65595950 0.36078450 1.0
Lu Lu10 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu11 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu12 1 0.15595950 0.65595950 0.86078450 1.0
Lu Lu13 1 0.34404050 0.84404050 0.63921550 1.0
Lu Lu14 1 0.84404050 0.34404050 0.86078450 1.0
Lu Lu15 1 0.65595950 0.84404050 0.86078450 1.0
Lu Lu16 1 0.15595950 0.34404050 0.63921550 1.0
Lu Lu17 1 0.65595950 0.15595950 0.63921550 1.0
Lu Lu18 1 0.84404050 0.65595950 0.63921550 1.0
Lu Lu19 1 0.34404050 0.15595950 0.86078450 1.0
Bi Bi20 1 0.00000000 0.00000000 0.25000000 1.0
Bi Bi21 1 0.50000000 0.50000000 0.25000000 1.0
Bi Bi22 1 0.50000000 0.50000000 0.75000000 1.0
Bi Bi23 1 0.00000000 0.00000000 0.75000000 1.0
Pd Pd24 1 0.13798600 0.63798600 0.50000000 1.0
Pd Pd25 1 0.86201400 0.36201400 0.50000000 1.0
Pd Pd26 1 0.63798600 0.86201400 0.50000000 1.0
Pd Pd27 1 0.36201400 0.13798600 0.50000000 1.0
Pd Pd28 1 0.63798600 0.13798600 0.00000000 1.0
Pd Pd29 1 0.36201400 0.86201400 0.00000000 1.0
Pd Pd30 1 0.13798600 0.36201400 0.00000000 1.0
Pd Pd31 1 0.86201400 0.63798600 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.619403920978464,
3.327661263707648,
-3.318106671493857
],
[
3.863331110038126,
6.543885807016255,
-3.4722203276700143
],
[
1.3754767319188015,
0.11143672039904225,
5.559185934682301
],
[
2.834128476970552,
1.9644914823523385,
-0.15410284601965385
],
[
0.7423553544559495,
5.292146090737459,
-1.1890854478728046
],
[
-0.7162963905958015,
3.439091328784162,
4.52420333282915
],
[
2.4046793649863742,
4.690831045062958,
2.2410684530319407
],
[
4.496452487500978,
1.3631764366778383,
3.2760510548850905
],
[
5.955104232552729,
3.2162311986311347,
-2.437237725816864
],
[
1.309701960489232,
1.663830631853824,
2.702536139253071
],
[
3.929105881467696,
4.991491895561474,
-0.6155705322407855
],
[
0.36264074620268094,
2.4093199294397207,
-1.6590533357540418
],
[
4.876167095754248,
4.246002597975574,
3.7460189427663284
],
[
4.146295810152419,
0.9183413342679277,
-2.574757870076552
],
[
1.0925120318045083,
5.736981193147368,
4.661723477088839
]
] |
[
[
6.846827342544301,
0,
-3.318106671462101
],
[
-1.608019500587373,
6.655322527415296,
-3.318106671525613
],
[
0,
0,
8.72317895
]
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
83,
83,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.7089
| 0
| 0
| 140
| 140
|
[
"Bi",
"Lu",
"Pd"
] |
mp-32686
|
mp-32686
|
CoO2
|
# generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81745300
_cell_length_b 4.94106581
_cell_length_c 4.83089991
_cell_angle_alpha 90.12399428
_cell_angle_beta 89.99976023
_cell_angle_gamma 89.99846204
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co2 O4'
_cell_volume 67.25186628
_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 0.50000000 0.50000200 0.99999600 1
Co Co1 1 0.00000000 0.00000000 0.99999700 1
O O2 1 0.49999400 0.16741000 0.80565500 1
O O3 1 0.00000100 0.66739700 0.80563800 1
O O4 1 0.00000000 0.33260300 0.19436400 1
O O5 1 0.50000600 0.83258900 0.19435200 1
|
# generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84394852
_cell_length_b 2.84394852
_cell_length_c 4.83089991
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO2
_chemical_formula_sum 'Co1 O2'
_cell_volume 33.83780106
_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 0.00000000 0.00000000 0.00000000 1.0
O O1 1 0.33333333 0.66666667 0.80565000 1.0
O O2 1 0.66666667 0.33333333 0.19435000 1.0
|
[
[
1.4087264995744813,
0.000019323554390124673,
2.4705607947428896
],
[
6.149058163343562e-11,
0.000014492665792995756,
-3.136374931843596e-8
],
[
1.4087473876728502,
0.9388590444862559,
4.1118880009408
],
[
2.817454165342798,
0.938941169592414,
1.641456965231869
],
[
0.000016513008741136673,
3.891937766156728,
3.289229909881509
],
[
1.4087261080292033,
3.891995736819898,
0.8188038675869308
]
] |
[
[
2.8174529989849875,
0,
0.00007562738568498471
],
[
0.00002049686054388914,
4.830888597526337,
-0.01045458310584469
],
[
0,
0,
4.941065809999999
]
] |
[
27,
27,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.072464
| 0
| 0.008335
| 164
| 164
|
[
"Co",
"O"
] |
mp-752879
|
mp-752879
|
Li3Ti4O8
|
# generated using pymatgen
data_Li3Ti4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98487035
_cell_length_b 5.98487035
_cell_length_c 5.98487048
_cell_angle_alpha 59.57495159
_cell_angle_beta 59.57495159
_cell_angle_gamma 59.57494233
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti4O8
_chemical_formula_sum 'Li3 Ti4 O8'
_cell_volume 150.11791287
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
Li Li2 1 0.50000000 0.50000000 0.00000000 1
Ti Ti3 1 0.00000000 0.50000000 0.00000000 1
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1
Ti Ti5 1 0.00000000 0.00000000 0.50000000 1
Ti Ti6 1 0.50000000 0.00000000 0.00000000 1
O O7 1 0.76245900 0.22239600 0.76245900 1
O O8 1 0.75531800 0.75531800 0.75531800 1
O O9 1 0.23754100 0.23754100 0.77760400 1
O O10 1 0.22239600 0.76245900 0.76245900 1
O O11 1 0.77760400 0.23754100 0.23754100 1
O O12 1 0.76245900 0.76245900 0.22239600 1
O O13 1 0.24468200 0.24468200 0.24468200 1
O O14 1 0.23754100 0.77760400 0.23754100 1
|
# generated using pymatgen
data_Li3Ti4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94637845
_cell_length_b 5.94637845
_cell_length_c 14.70679459
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti4O8
_chemical_formula_sum 'Li9 Ti12 O24'
_cell_volume 450.35371619
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.00000000 1.0
Li Li2 1 0.50000000 0.00000000 0.00000000 1.0
Li Li3 1 0.16666667 0.83333333 0.33333333 1.0
Li Li4 1 0.66666667 0.83333333 0.33333333 1.0
Li Li5 1 0.16666667 0.33333333 0.33333333 1.0
Li Li6 1 0.83333333 0.16666667 0.66666667 1.0
Li Li7 1 0.33333333 0.16666667 0.66666667 1.0
Li Li8 1 0.83333333 0.66666667 0.66666667 1.0
Ti Ti9 1 0.16666667 0.83333333 0.83333333 1.0
Ti Ti10 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti11 1 0.16666667 0.33333333 0.83333333 1.0
Ti Ti12 1 0.66666667 0.83333333 0.83333333 1.0
Ti Ti13 1 0.83333333 0.16666667 0.16666667 1.0
Ti Ti14 1 0.66666667 0.33333333 0.33333333 1.0
Ti Ti15 1 0.83333333 0.66666667 0.16666667 1.0
Ti Ti16 1 0.33333333 0.16666667 0.16666667 1.0
Ti Ti17 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti18 1 0.33333333 0.66666667 0.66666667 1.0
Ti Ti19 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti20 1 0.00000000 0.50000000 0.50000000 1.0
O O21 1 0.84668767 0.15331233 0.91577133 1.0
O O22 1 0.00000000 0.00000000 0.75531800 1.0
O O23 1 0.48664567 0.97329133 0.75089533 1.0
O O24 1 0.30662467 0.15331233 0.91577133 1.0
O O25 1 0.02670867 0.51335433 0.75089533 1.0
O O26 1 0.84668767 0.69337533 0.91577133 1.0
O O27 1 0.33333333 0.66666667 0.91134867 1.0
O O28 1 0.48664567 0.51335433 0.75089533 1.0
O O29 1 0.51335433 0.48664567 0.24910467 1.0
O O30 1 0.66666667 0.33333333 0.08865133 1.0
O O31 1 0.15331233 0.30662467 0.08422867 1.0
O O32 1 0.97329133 0.48664567 0.24910467 1.0
O O33 1 0.69337533 0.84668767 0.08422867 1.0
O O34 1 0.51335433 0.02670867 0.24910467 1.0
O O35 1 0.00000000 0.00000000 0.24468200 1.0
O O36 1 0.15331233 0.84668767 0.08422867 1.0
O O37 1 0.18002100 0.81997900 0.58243800 1.0
O O38 1 0.33333333 0.66666667 0.42198467 1.0
O O39 1 0.81997900 0.63995800 0.41756200 1.0
O O40 1 0.63995800 0.81997900 0.58243800 1.0
O O41 1 0.36004200 0.18002100 0.41756200 1.0
O O42 1 0.18002100 0.36004200 0.58243800 1.0
O O43 1 0.66666667 0.33333333 0.57801533 1.0
O O44 1 0.81997900 0.18002100 0.41756200 1.0
|
[
[
0.867439236967697,
2.4301802166075213,
1.4770337877255213
],
[
2.5803539902543755,
1.0814419254227237e-19,
1.4770337877255213
],
[
3.4477932272220726,
2.4301802166075213,
2.9540675754510417
],
[
2.5803539902543755,
1.0814419254227237e-19,
4.469469027725521
],
[
0,
0,
0
],
[
0,
0,
2.99243524
],
[
0.867439236967697,
2.4301802166075213,
4.469469027725521
],
[
2.470494518391531,
3.7058255555487083,
4.421621204130116
],
[
5.208360569597843,
3.6711177216951203,
8.855691062271141
],
[
1.6379845019751167,
1.1545348776663344,
5.876001829771153
],
[
4.320658279200058,
1.080924718905293,
4.421621204130116
],
[
2.574928175244087,
3.77943571430975,
7.471384426771967
],
[
5.257601952469028,
3.7058255555487083,
6.017003801130932
],
[
1.6872258848463024,
1.1892427115199231,
3.0373145686309435
],
[
4.425091936052614,
1.1545348776663344,
7.471384426771967
]
] |
[
[
5.160707980508751,
0,
2.9540675754510413
],
[
1.734878473935394,
4.8603604332150425,
2.9540675754510413
],
[
0,
0,
5.98487048
]
] |
[
3,
3,
3,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.058878
| 0
| 0.044991
| 166
| 166
|
[
"Li",
"O",
"Ti"
] |
mp-1518059
|
mp-1518059
|
Ca2YBiO6
|
# generated using pymatgen
data_Ca2YBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87673546
_cell_length_b 5.87673546
_cell_length_c 8.54542368
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2YBiO6
_chemical_formula_sum 'Ca4 Y2 Bi2 O12'
_cell_volume 295.12492027
_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 0.50000000 0.00000000 0.75000000 1
Ca Ca1 1 -0.00000000 0.50000000 0.75000000 1
Ca Ca2 1 0.50000000 -0.00000000 0.25000000 1
Ca Ca3 1 0.00000000 0.50000000 0.25000000 1
Y Y4 1 0.50000000 0.50000000 0.00000000 1
Y Y5 1 -0.00000000 0.00000000 0.50000000 1
Bi Bi6 1 0.50000000 0.50000000 0.50000000 1
Bi Bi7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.50000000 0.50000000 0.74539351 1
O O9 1 0.00000000 0.00000000 0.75460649 1
O O10 1 0.50000000 0.50000000 0.25460649 1
O O11 1 -0.00000000 -0.00000000 0.24539351 1
O O12 1 0.65696520 0.17340550 0.50000000 1
O O13 1 0.34303480 0.82659450 0.50000000 1
O O14 1 0.82659450 0.65696520 0.50000000 1
O O15 1 0.17340550 0.34303480 0.50000000 1
O O16 1 0.84303480 0.67340550 0.00000000 1
O O17 1 0.15696520 0.32659450 -0.00000000 1
O O18 1 0.67340550 0.15696520 -0.00000000 1
O O19 1 0.32659450 0.84303480 0.00000000 1
|
# generated using pymatgen
data_Ca2YBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87673546
_cell_length_b 5.87673546
_cell_length_c 8.54542368
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2YBiO6
_chemical_formula_sum 'Ca4 Y2 Bi2 O12'
_cell_volume 295.12492027
_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 0.50000000 0.00000000 0.75000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.75000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.25000000 1.0
Ca Ca3 1 0.00000000 0.50000000 0.25000000 1.0
Y Y4 1 0.50000000 0.50000000 0.00000000 1.0
Y Y5 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.50000000 0.50000000 0.74539351 1.0
O O9 1 0.00000000 0.00000000 0.75460649 1.0
O O10 1 0.50000000 0.50000000 0.25460649 1.0
O O11 1 0.00000000 0.00000000 0.24539351 1.0
O O12 1 0.65696520 0.17340550 0.50000000 1.0
O O13 1 0.34303480 0.82659450 0.50000000 1.0
O O14 1 0.82659450 0.65696520 0.50000000 1.0
O O15 1 0.17340550 0.34303480 0.50000000 1.0
O O16 1 0.84303480 0.67340550 0.00000000 1.0
O O17 1 0.15696520 0.32659450 0.00000000 1.0
O O18 1 0.67340550 0.15696520 0.00000000 1.0
O O19 1 0.32659450 0.84303480 0.00000000 1.0
|
[
[
2.93836773,
0,
6.409067760000001
],
[
-1.7992313176311872e-16,
2.93836773,
6.409067760000001
],
[
2.93836773,
0,
2.13635592
],
[
-1.7992313176311872e-16,
2.93836773,
2.13635592
],
[
2.93836773,
2.93836773,
3.5984626352623744e-16
],
[
0,
0,
4.27271184
],
[
2.93836773,
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],
[
0,
0,
0
],
[
2.93836773,
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],
[
0,
0,
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],
[
2.93836773,
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],
[
0,
0,
2.096991511272317
],
[
3.860810686825992,
1.01905825080903,
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],
[
2.0159247731740075,
4.85767720919097,
4.27271184
],
[
4.85767720919097,
3.860810686825992,
4.272711840000001
],
[
1.0190582508090298,
2.015924773174008,
4.27271184
],
[
4.954292503174008,
3.9574259808090297,
5.456853758156066e-16
],
[
0.9224429568259919,
1.91930947919097,
1.7400715123686834e-16
],
[
3.9574259808090297,
0.922442956825992,
2.988057937366662e-16
],
[
1.9193094791909697,
4.954292503174008,
4.208867333158086e-16
]
] |
[
[
5.87673546,
0,
3.5984626352623744e-16
],
[
-3.5984626352623744e-16,
5.87673546,
3.5984626352623744e-16
],
[
0,
0,
8.54542368
]
] |
[
20,
20,
20,
20,
39,
39,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.738035
| 1.7424
| 0.048391
| 128
| 128
|
[
"Bi",
"Ca",
"O",
"Y"
] |
mp-1114171
|
mp-1114171
|
K2NaRuF6
|
# generated using pymatgen
data_K2NaRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03518890
_cell_length_b 6.03518890
_cell_length_c 6.03518890
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaRuF6
_chemical_formula_sum 'K2 Na1 Ru1 F6'
_cell_volume 155.43814580
_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 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.23691400 0.23691400 0.76308600 1
F F5 1 0.23691400 0.76308600 0.76308600 1
F F6 1 0.76308600 0.76308600 0.23691400 1
F F7 1 0.23691400 0.76308600 0.23691400 1
F F8 1 0.76308600 0.23691400 0.76308600 1
F F9 1 0.76308600 0.23691400 0.23691400 1
|
# generated using pymatgen
data_K2NaRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53504599
_cell_length_b 8.53504599
_cell_length_c 8.53504599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaRuF6
_chemical_formula_sum 'K8 Na4 Ru4 F24'
_cell_volume 621.75258187
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
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 0.73691400 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.76308600 0.00000000 1.0
F F18 1 0.76308600 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73691400 1.0
F F20 1 0.00000000 0.50000000 0.26308600 1.0
F F21 1 0.00000000 0.23691400 0.00000000 1.0
F F22 1 0.73691400 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.26308600 0.50000000 1.0
F F24 1 0.76308600 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23691400 1.0
F F26 1 0.00000000 0.00000000 0.76308600 1.0
F F27 1 0.00000000 0.73691400 0.50000000 1.0
F F28 1 0.23691400 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.76308600 0.50000000 1.0
F F30 1 0.26308600 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23691400 1.0
F F32 1 0.50000000 0.50000000 0.76308600 1.0
F F33 1 0.50000000 0.23691400 0.50000000 1.0
F F34 1 0.23691400 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.26308600 0.00000000 1.0
F F36 1 0.26308600 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73691400 1.0
F F38 1 0.50000000 0.00000000 0.26308600 1.0
F F39 1 0.50000000 0.73691400 0.00000000 1.0
|
[
[
5.226626904037862,
3.6957833265772235,
9.05278335
],
[
1.7422089680126214,
1.2319277755257432,
3.017594450000001
],
[
3.4844179360252405,
2.463855551051483,
6.035188900000001
],
[
0,
0,
0
],
[
1.6510147817909688,
1.1674437480436224,
6.0351889000000005
],
[
4.401119513142378,
1.167443748043623,
7.622962606945402
],
[
5.317821090259515,
3.760267354059343,
6.035188900000002
],
[
2.5677163589081045,
3.760267354059343,
7.622962606945401
],
[
4.401119513142378,
1.1674437480436224,
4.447415193054602
],
[
2.567716358908104,
3.7602673540593425,
4.447415193054601
]
] |
[
[
5.226626904037862,
0,
3.017594450000001
],
[
1.742208968012621,
4.927711102102964,
3.0175944500000007
],
[
0,
0,
6.0351889
]
] |
[
19,
19,
11,
44,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.627238
| 0
| 0
| 225
| 225
|
[
"F",
"K",
"Na",
"Ru"
] |
mp-998176
|
mp-998176
|
RbPbBr3
|
# generated using pymatgen
data_RbPbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98508436
_cell_length_b 5.98508436
_cell_length_c 5.98042401
_cell_angle_alpha 89.94260671
_cell_angle_beta 89.94260671
_cell_angle_gamma 90.06771908
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPbBr3
_chemical_formula_sum 'Rb1 Pb1 Br3'
_cell_volume 214.22580794
_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 0.00295600 0.00295600 0.99980500 1
Pb Pb1 1 0.50527500 0.50527500 0.48356800 1
Br Br2 1 0.50406600 0.00276900 0.48527500 1
Br Br3 1 0.49138900 0.49138900 0.98415100 1
Br Br4 1 0.00276900 0.50406600 0.48527500 1
|
# generated using pymatgen
data_RbPbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45918400
_cell_length_b 8.46918800
_cell_length_c 5.98042401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.08121439
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPbBr3
_chemical_formula_sum 'Rb2 Pb2 Br6'
_cell_volume 428.45161561
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.99704400 0.00000000 0.99980500 1.0
Rb Rb1 1 0.49704400 0.50000000 0.99980500 1.0
Pb Pb2 1 0.49472500 0.00000000 0.48356800 1.0
Pb Pb3 1 0.99472500 0.50000000 0.48356800 1.0
Br Br4 1 0.74658250 0.74935150 0.48527500 1.0
Br Br5 1 0.50861100 0.00000000 0.98415100 1.0
Br Br6 1 0.74658250 0.25064850 0.48527500 1.0
Br Br7 1 0.24658250 0.24935150 0.48527500 1.0
Br Br8 1 0.00861100 0.50000000 0.98415100 1.0
Br Br9 1 0.24658250 0.75064850 0.48527500 1.0
|
[
[
0.007150797316991906,
5.967385281649844,
0.024743725488903932
],
[
3.091450299486596,
2.960967302811329,
3.0245193945263757
],
[
3.0812489776742593,
2.968203261109574,
0.01699737141478235
],
[
0.09783655798302447,
3.044076084390667,
2.944507534209126
],
[
3.084257941828299,
5.968504491080589,
3.0208483280315193
]
] |
[
[
5.980421009601627,
0,
-0.005990600966509517
],
[
0.006002358190932313,
5.985077169763665,
0.007073894720726866
],
[
0,
0,
5.985084360000001
]
] |
[
37,
82,
35,
35,
35
] |
[
1,
1,
1
] | -1.573032
| 3.093
| 0.039393
| 8
| 8
|
[
"Br",
"Pb",
"Rb"
] |
mp-21117
|
mp-21117
|
FeGe2
|
# generated using pymatgen
data_FeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85911566
_cell_length_b 4.85911566
_cell_length_c 4.85911566
_cell_angle_alpha 105.02384370
_cell_angle_beta 105.02384370
_cell_angle_gamma 118.78720779
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeGe2
_chemical_formula_sum 'Fe2 Ge4'
_cell_volume 86.54170706
_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
Fe Fe0 1 0.75000000 0.75000000 0.00000000 1
Fe Fe1 1 0.25000000 0.25000000 0.00000000 1
Ge Ge2 1 0.65696600 0.15696600 0.81393200 1
Ge Ge3 1 0.34303400 0.84303400 0.18606800 1
Ge Ge4 1 0.84303400 0.65696600 0.50000000 1
Ge Ge5 1 0.15696600 0.34303400 0.50000000 1
|
# generated using pymatgen
data_FeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91448000
_cell_length_b 5.91448000
_cell_length_c 4.94791600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeGe2
_chemical_formula_sum 'Fe4 Ge8'
_cell_volume 173.08341386
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.75000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.25000000 1.0
Fe Fe2 1 0.50000000 0.50000000 0.25000000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.75000000 1.0
Ge Ge4 1 0.15696600 0.65696600 0.50000000 1.0
Ge Ge5 1 0.34303400 0.84303400 0.00000000 1.0
Ge Ge6 1 0.15696600 0.34303400 0.00000000 1.0
Ge Ge7 1 0.34303400 0.15696600 0.50000000 1.0
Ge Ge8 1 0.65696600 0.15696600 0.00000000 1.0
Ge Ge9 1 0.84303400 0.34303400 0.50000000 1.0
Ge Ge10 1 0.65696600 0.84303400 0.50000000 1.0
Ge Ge11 1 0.84303400 0.65696600 0.00000000 1.0
|
[
[
0.483048532743778,
0.9487585039993243,
-0.629792395128281
],
[
1.4491455982313335,
2.8462755119979715,
2.9697384746151583
],
[
1.1765099154889218,
0.5956913093550315,
1.7997654348452954
],
[
0.7556842154861901,
3.199342706642264,
0.5401806446415818
],
[
-1.07712491953287,
2.49320831735368,
2.9297733599430225
],
[
3.0093190505079823,
1.301825698643616,
-0.5898272804561445
]
] |
[
[
4.693021537966131,
0,
-1.259584790398572
],
[
-2.7608274069910195,
3.7950340159972953,
-1.2595847901145507
],
[
0,
0,
4.8591156600000005
]
] |
[
26,
26,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.063329
| 0
| 0.018105
| 140
| 140
|
[
"Fe",
"Ge"
] |
mp-1225643
|
mp-1225643
|
Er2Ga3Ni
|
# generated using pymatgen
data_Er2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51494516
_cell_length_b 5.51494516
_cell_length_c 7.02416968
_cell_angle_alpha 51.48798881
_cell_angle_beta 51.48798881
_cell_angle_gamma 46.17208792
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Ga3Ni
_chemical_formula_sum 'Er2 Ga3 Ni1'
_cell_volume 113.44808546
_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 0.45661100 0.45661100 0.29556800 1
Er Er1 1 0.54754800 0.54754800 0.70175000 1
Ga Ga2 1 0.14892000 0.14892000 0.31063300 1
Ga Ga3 1 0.17562100 0.17562100 0.88001700 1
Ga Ga4 1 0.83734400 0.83734400 0.09461200 1
Ni Ni5 1 0.83395600 0.83395600 0.71742000 1
|
# generated using pymatgen
data_Er2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14658400
_cell_length_b 4.32496400
_cell_length_c 7.02416968
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.60075727
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Ga3Ni
_chemical_formula_sum 'Er4 Ga6 Ni2'
_cell_volume 226.89617094
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.45661100 0.00000000 0.70443200 1.0
Er Er1 1 0.54754800 0.00000000 0.29825000 1.0
Er Er2 1 0.95661100 0.50000000 0.70443200 1.0
Er Er3 1 0.04754800 0.50000000 0.29825000 1.0
Ga Ga4 1 0.64892000 0.50000000 0.68936700 1.0
Ga Ga5 1 0.17562100 0.00000000 0.11998300 1.0
Ga Ga6 1 0.83734400 0.00000000 0.90538800 1.0
Ga Ga7 1 0.14892000 0.00000000 0.68936700 1.0
Ga Ga8 1 0.67562100 0.50000000 0.11998300 1.0
Ga Ga9 1 0.33734400 0.50000000 0.90538800 1.0
Ni Ni10 1 0.33395600 0.50000000 0.28258000 1.0
Ni Ni11 1 0.83395600 0.00000000 0.28258000 1.0
|
[
[
3.3061902653421305,
4.0064340398203715,
3.3069640044921575
],
[
2.5663349910335422,
1.0287067920345647,
5.079286369594202
],
[
1.3286069694257419,
1.9825673339679106,
2.4307929830564965
],
[
2.1425762305495004,
3.8926582199486255,
6.0943999393604615
],
[
3.774616273986043,
1.168190913899673,
2.184850098781435
],
[
4.481161383631429,
3.112481892782331,
6.105791472813454
]
] |
[
[
3.9911641618838627,
0,
1.6661099097686876
],
[
1.875331209438933,
5.063679730817825,
1.1211157640567093
],
[
0,
0,
5.613469282207339
]
] |
[
68,
68,
31,
31,
31,
28
] |
[
1,
1,
1
] | -0.644731
| 0
| 0.003217
| 8
| 8
|
[
"Er",
"Ga",
"Ni"
] |
mp-753026
|
mp-753026
|
ZnCoO3
|
# generated using pymatgen
data_ZnCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42081517
_cell_length_b 6.42081517
_cell_length_c 5.09103003
_cell_angle_alpha 84.76825136
_cell_angle_beta 84.76825136
_cell_angle_gamma 83.87081622
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCoO3
_chemical_formula_sum 'Zn4 Co4 O12'
_cell_volume 207.11374487
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.78101200 0.58838100 0.19880200 1
Zn Zn1 1 0.58838100 0.78101200 0.69880200 1
Zn Zn2 1 0.41161900 0.21898800 0.30119800 1
Zn Zn3 1 0.21898800 0.41161900 0.80119800 1
Co Co4 1 0.91142900 0.08857100 0.25000000 1
Co Co5 1 0.74591900 0.25408100 0.75000000 1
Co Co6 1 0.25408100 0.74591900 0.25000000 1
Co Co7 1 0.08857100 0.91142900 0.75000000 1
O O8 1 0.98105700 0.81636400 0.10753600 1
O O9 1 0.87028800 0.33314400 0.40808500 1
O O10 1 0.81636400 0.98105700 0.60753600 1
O O11 1 0.73470800 0.51977800 0.84769400 1
O O12 1 0.51977800 0.73470800 0.34769400 1
O O13 1 0.66685600 0.12971200 0.09191500 1
O O14 1 0.33314400 0.87028800 0.90808500 1
O O15 1 0.48022200 0.26529200 0.65230600 1
O O16 1 0.26529200 0.48022200 0.15230600 1
O O17 1 0.18363600 0.01894300 0.39246400 1
O O18 1 0.12971200 0.66685600 0.59191500 1
O O19 1 0.01894300 0.18363600 0.89246400 1
|
# generated using pymatgen
data_ZnCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55287201
_cell_length_b 8.58196401
_cell_length_c 5.09103003
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.04081586
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCoO3
_chemical_formula_sum 'Zn8 Co8 O24'
_cell_volume 414.22749020
_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
Zn Zn0 1 0.31530350 0.90368450 0.19880200 1.0
Zn Zn1 1 0.31530350 0.09631550 0.69880200 1.0
Zn Zn2 1 0.68469650 0.90368450 0.30119800 1.0
Zn Zn3 1 0.68469650 0.09631550 0.80119800 1.0
Zn Zn4 1 0.81530350 0.40368450 0.19880200 1.0
Zn Zn5 1 0.81530350 0.59631550 0.69880200 1.0
Zn Zn6 1 0.18469650 0.40368450 0.30119800 1.0
Zn Zn7 1 0.18469650 0.59631550 0.80119800 1.0
Co Co8 1 0.50000000 0.58857100 0.25000000 1.0
Co Co9 1 0.50000000 0.75408100 0.75000000 1.0
Co Co10 1 0.50000000 0.24591900 0.25000000 1.0
Co Co11 1 0.50000000 0.41142900 0.75000000 1.0
Co Co12 1 0.00000000 0.08857100 0.25000000 1.0
Co Co13 1 0.00000000 0.25408100 0.75000000 1.0
Co Co14 1 0.00000000 0.74591900 0.25000000 1.0
Co Co15 1 0.00000000 0.91142900 0.75000000 1.0
O O16 1 0.10128950 0.91765350 0.10753600 1.0
O O17 1 0.39828400 0.73142800 0.40808500 1.0
O O18 1 0.10128950 0.08234650 0.60753600 1.0
O O19 1 0.37275700 0.89253500 0.84769400 1.0
O O20 1 0.37275700 0.10746500 0.34769400 1.0
O O21 1 0.60171600 0.73142800 0.09191500 1.0
O O22 1 0.39828400 0.26857200 0.90808500 1.0
O O23 1 0.62724300 0.89253500 0.65230600 1.0
O O24 1 0.62724300 0.10746500 0.15230600 1.0
O O25 1 0.89871050 0.91765350 0.39246400 1.0
O O26 1 0.60171600 0.26857200 0.59191500 1.0
O O27 1 0.89871050 0.08234650 0.89246400 1.0
O O28 1 0.60128950 0.41765350 0.10753600 1.0
O O29 1 0.89828400 0.23142800 0.40808500 1.0
O O30 1 0.60128950 0.58234650 0.60753600 1.0
O O31 1 0.87275700 0.39253500 0.84769400 1.0
O O32 1 0.87275700 0.60746500 0.34769400 1.0
O O33 1 0.10171600 0.23142800 0.09191500 1.0
O O34 1 0.89828400 0.76857200 0.90808500 1.0
O O35 1 0.12724300 0.39253500 0.65230600 1.0
O O36 1 0.12724300 0.60746500 0.15230600 1.0
O O37 1 0.39871050 0.41765350 0.39246400 1.0
O O38 1 0.10171600 0.76857200 0.59191500 1.0
O O39 1 0.39871050 0.58234650 0.89246400 1.0
|
[
[
4.2780938179840104,
2.6189158682876483,
2.060202618924515
],
[
1.6420223835348566,
1.3933058196161396,
2.9328804790584124
],
[
3.9529527081615035,
4.969169839397775,
4.637711046967433
],
[
1.31688127371235,
3.743559790726266,
5.510388907101331
],
[
4.281006430924222,
5.798944827419393,
1.541698554543403
],
[
1.659177702659664,
4.745891481096,
2.2588303915188024
],
[
3.9357973890366966,
1.6165841779179144,
5.3117611345070435
],
[
1.313968660772138,
0.5635308315945219,
6.028892971482441
],
[
4.621069871790416,
1.1683795801186794,
0.6618237666720691
],
[
3.3511052598896995,
4.242855068067383,
1.56480273769741
],
[
1.9996701944809405,
0.12052437640870156,
1.37426989512195
],
[
1.0243547304004854,
3.05540078592298,
2.1033128011700932
],
[
3.4463938070715345,
1.6879138925311192,
3.5681037933831417
],
[
5.060863704063182,
5.537186216331901,
3.157238833640338
],
[
0.5341113876331781,
0.8252894426820139,
4.413352692385507
],
[
2.1485812846248264,
4.674561766482795,
4.002487732642704
],
[
4.570620361295876,
3.3070748730909347,
5.467278724855753
],
[
3.5953048972154207,
6.241951282605213,
6.196321630903895
],
[
2.243869831806661,
2.119620590946532,
6.005788788328435
],
[
0.9739052199059454,
5.194096078895235,
6.908767759353776
]
] |
[
[
5.069820923907722,
0,
0.4642225391654901
],
[
0.5251541677886385,
6.362475659013914,
0.6855538168603549
],
[
0,
0,
6.42081517
]
] |
[
30,
30,
30,
30,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.331171
| 0.2146
| 0.056099
| 15
| 15
|
[
"Co",
"O",
"Zn"
] |
mp-1039570
|
mp-1039570
|
CaMg2
|
# generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79180319
_cell_length_b 6.79180319
_cell_length_c 7.69029051
_cell_angle_alpha 74.85764804
_cell_angle_beta 74.85764804
_cell_angle_gamma 29.72419368
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2
_chemical_formula_sum 'Ca2 Mg4'
_cell_volume 169.34492284
_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 0.52186900 0.52186900 0.22023900 1
Ca Ca1 1 0.47813100 0.47813100 0.77976100 1
Mg Mg2 1 0.80131600 0.80131600 0.13643800 1
Mg Mg3 1 0.15989500 0.15989500 0.46218500 1
Mg Mg4 1 0.84010500 0.84010500 0.53781500 1
Mg Mg5 1 0.19868400 0.19868400 0.86356200 1
|
# generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.12918001
_cell_length_b 3.48410600
_cell_length_c 7.69029051
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.67970094
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2
_chemical_formula_sum 'Ca4 Mg8'
_cell_volume 338.68984615
_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 0.52186900 0.00000000 0.77976100 1.0
Ca Ca1 1 0.97813100 0.50000000 0.22023900 1.0
Ca Ca2 1 0.02186900 0.50000000 0.77976100 1.0
Ca Ca3 1 0.47813100 0.00000000 0.22023900 1.0
Mg Mg4 1 0.80131600 0.00000000 0.86356200 1.0
Mg Mg5 1 0.65989500 0.50000000 0.53781500 1.0
Mg Mg6 1 0.84010500 0.00000000 0.46218500 1.0
Mg Mg7 1 0.69868400 0.50000000 0.13643800 1.0
Mg Mg8 1 0.30131600 0.50000000 0.86356200 1.0
Mg Mg9 1 0.15989500 0.00000000 0.53781500 1.0
Mg Mg10 1 0.34010500 0.50000000 0.46218500 1.0
Mg Mg11 1 0.19868400 0.00000000 0.13643800 1.0
|
[
[
-2.811718815642344e-16,
6.043868039636867,
-0.0028425914839153455
],
[
1.7420530006574475,
0.27643752477630423,
5.918991199875563
],
[
-1.519954769714473e-15,
2.5114871815197333,
0.34426063744507224
],
[
1.7420530006574475,
4.299135047969481,
2.347547856471334
],
[
-1.2025700837787265e-15,
2.021170516443689,
3.5686007519203153
],
[
1.7420530006574477,
3.808818382893437,
5.571887970946577
]
] |
[
[
3.484106001314896,
0,
2.1333996312001855e-16
],
[
-1.742053000657448,
6.320305564413169,
-1.774141901608351
],
[
0,
0,
7.69029051
]
] |
[
20,
20,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.042853
| 0
| 0.063229
| 12
| 12
|
[
"Ca",
"Mg"
] |
mp-5547
|
mp-5547
|
Mg2B2O5
|
# generated using pymatgen
data_Mg2B2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16027100
_cell_length_b 6.21755790
_cell_length_c 9.31315900
_cell_angle_alpha 104.57985674
_cell_angle_beta 90.59517406
_cell_angle_gamma 91.88677602
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2B2O5
_chemical_formula_sum 'Mg4 B4 O10'
_cell_volume 176.97393085
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.23252800 0.21038600 0.85592100 1
Mg Mg1 1 0.76747200 0.78961400 0.14407900 1
Mg Mg2 1 0.73397900 0.37198400 0.60261700 1
Mg Mg3 1 0.26602100 0.62801600 0.39738300 1
B B4 1 0.80054300 0.31854100 0.14368900 1
B B5 1 0.19945700 0.68145900 0.85631100 1
B B6 1 0.83720400 0.87942300 0.66920400 1
B B7 1 0.16279600 0.12057700 0.33079600 1
O O8 1 0.27378100 0.90688700 0.31886300 1
O O9 1 0.72621900 0.09311300 0.68113700 1
O O10 1 0.23551500 0.30395300 0.44662600 1
O O11 1 0.76448500 0.69604700 0.55337400 1
O O12 1 0.93366600 0.13864400 0.20069900 1
O O13 1 0.06633400 0.86135600 0.79930100 1
O O14 1 0.26796000 0.72517800 0.00430100 1
O O15 1 0.73204000 0.27482200 0.99569900 1
O O16 1 0.75926300 0.52328000 0.24152200 1
O O17 1 0.24073700 0.47672000 0.75847800 1
|
# generated using pymatgen
data_Mg2B2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16027100
_cell_length_b 6.21755790
_cell_length_c 9.31315900
_cell_angle_alpha 104.57985674
_cell_angle_beta 90.59517406
_cell_angle_gamma 91.88677602
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2B2O5
_chemical_formula_sum 'Mg4 B4 O10'
_cell_volume 176.97393088
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.23252800 0.21038600 0.85592100 1.0
Mg Mg1 1 0.76747200 0.78961400 0.14407900 1.0
Mg Mg2 1 0.73397900 0.37198400 0.60261700 1.0
Mg Mg3 1 0.26602100 0.62801600 0.39738300 1.0
B B4 1 0.80054300 0.31854100 0.14368900 1.0
B B5 1 0.19945700 0.68145900 0.85631100 1.0
B B6 1 0.83720400 0.87942300 0.66920400 1.0
B B7 1 0.16279600 0.12057700 0.33079600 1.0
O O8 1 0.27378100 0.90688700 0.31886300 1.0
O O9 1 0.72621900 0.09311300 0.68113700 1.0
O O10 1 0.23551500 0.30395300 0.44662600 1.0
O O11 1 0.76448500 0.69604700 0.55337400 1.0
O O12 1 0.93366600 0.13864400 0.20069900 1.0
O O13 1 0.06633400 0.86135600 0.79930100 1.0
O O14 1 0.26796000 0.72517800 0.00430100 1.0
O O15 1 0.73204000 0.27482200 0.99569900 1.0
O O16 1 0.75926300 0.52328000 0.24152200 1.0
O O17 1 0.24073700 0.47672000 0.75847800 1.0
|
[
[
0.6883207683302652,
1.2651098068217799,
7.634411415064665
],
[
2.25079981543229,
4.748169626323866,
0.08077964621317987
],
[
2.237246410481991,
2.23684373665925,
5.0059660386699685
],
[
0.7018741732805641,
3.7764356964863963,
2.7092250226078756
],
[
2.4594051694144534,
1.9154760439136473,
0.8133572752603289
],
[
0.47971541434810155,
4.097803389231999,
6.901833786017516
],
[
2.451313958270018,
5.288216238935243,
4.828499441299749
],
[
0.487806625492537,
0.7250631942104027,
2.8866916199780963
],
[
0.6647716638725653,
5.453364945287156,
1.5412287586286988
],
[
2.2743489198899898,
0.5599144878584905,
6.173962302649146
],
[
0.6770835610129157,
1.8277543235429186,
3.676038451450892
],
[
2.2620370227496394,
4.185525109602727,
4.039152609826953
],
[
2.919840851190034,
0.8337051137290449,
1.6214944424704032
],
[
0.019279732572521337,
5.179574319416601,
6.093696618807442
],
[
0.6865307578563201,
4.360697952769693,
-1.103745970772338
],
[
2.252589825906235,
1.6525814803759529,
8.818937032050183
],
[
2.2837130145506124,
3.1466288617764535,
1.405401391883067
],
[
0.6554075692119427,
2.8666505713691923,
6.309789669394777
]
] |
[
[
3.160100496558407,
0,
-0.03282750511860339
],
[
-0.2209799127958522,
6.013279433145646,
-1.5651404336035526
],
[
0,
0,
9.313159
]
] |
[
12,
12,
12,
12,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.021704
| 5.0909
| 0.000311
| 2
| 2
|
[
"B",
"Mg",
"O"
] |
mp-570229
|
mp-570229
|
ThBr4
|
# generated using pymatgen
data_ThBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42946536
_cell_length_b 8.42946536
_cell_length_c 8.42946536
_cell_angle_alpha 131.14444115
_cell_angle_beta 131.14444115
_cell_angle_gamma 71.58369265
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThBr4
_chemical_formula_sum 'Th2 Br8'
_cell_volume 332.35878067
_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 0.00000000 0.00000000 0.00000000 1
Th Th1 1 0.75000000 0.25000000 0.50000000 1
Br Br2 1 0.41021000 0.86163000 0.12272200 1
Br Br3 1 0.03748800 0.66021000 0.04858000 1
Br Br4 1 0.33979000 0.38837000 0.37727800 1
Br Br5 1 0.13837000 0.26109200 0.54858000 1
Br Br6 1 0.61163000 0.98890800 0.95142000 1
Br Br7 1 0.01109200 0.96251200 0.62272200 1
Br Br8 1 0.71251200 0.58979000 0.45142000 1
Br Br9 1 0.73890800 0.28748800 0.87727800 1
|
# generated using pymatgen
data_ThBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97194200
_cell_length_b 6.97194200
_cell_length_c 13.67507201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThBr4
_chemical_formula_sum 'Th4 Br16'
_cell_volume 664.71756238
_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 0.00000000 0.50000000 0.25000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
Th Th2 1 0.50000000 0.00000000 0.75000000 1.0
Th Th3 1 0.00000000 0.00000000 0.00000000 1.0
Br Br4 1 0.33565100 0.71292900 0.32455900 1.0
Br Br5 1 0.71292900 0.16434900 0.57455900 1.0
Br Br6 1 0.16434900 0.28707100 0.42544100 1.0
Br Br7 1 0.71292900 0.66434900 0.67544100 1.0
Br Br8 1 0.28707100 0.83565100 0.57455900 1.0
Br Br9 1 0.83565100 0.71292900 0.42544100 1.0
Br Br10 1 0.28707100 0.33565100 0.67544100 1.0
Br Br11 1 0.66434900 0.28707100 0.32455900 1.0
Br Br12 1 0.83565100 0.21292900 0.82455900 1.0
Br Br13 1 0.21292900 0.66434900 0.07455900 1.0
Br Br14 1 0.66434900 0.78707100 0.92544100 1.0
Br Br15 1 0.21292900 0.16434900 0.17544100 1.0
Br Br16 1 0.78707100 0.33565100 0.07455900 1.0
Br Br17 1 0.33565100 0.21292900 0.92544100 1.0
Br Br18 1 0.78707100 0.83565100 0.17544100 1.0
Br Br19 1 0.16434900 0.78707100 0.82455900 1.0
|
[
[
0,
0,
0
],
[
4.433484456907074,
1.5528210275643992,
1.3315145142271683
],
[
2.2274598669364987,
1.7856696462897366,
-0.7546305322135256
],
[
-1.0570782266867746,
6.142388546906618,
2.5123941034474746
],
[
0.8964528991466002,
5.978435491532259,
-0.7970731189515952
],
[
0.10597784982500846,
3.6633532553888273,
5.073036205065263
],
[
3.0179349162580906,
4.100751882433168,
1.8047255037696155
],
[
-0.4381881550390828,
2.4122764099007434,
1.8060115696579573
],
[
4.180990992769874,
1.6217165909153772,
4.365367605387405
],
[
3.5621009211221817,
5.351828727921252,
-3.357715220823078
]
] |
[
[
6.347836506150755,
0,
-2.8832181658996783
],
[
-1.3095716908239736,
6.211284110257595,
-2.88321816539229
],
[
0,
0,
8.42946536
]
] |
[
90,
90,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.171217
| 2.9454
| 0
| 88
| 88
|
[
"Th",
"Br"
] |
mp-1215629
|
mp-1215629
|
Zn3PBr3
|
# generated using pymatgen
data_Zn3PBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06378200
_cell_length_b 6.70679700
_cell_length_c 7.07275924
_cell_angle_alpha 88.95061438
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3PBr3
_chemical_formula_sum 'Zn3 P1 Br3'
_cell_volume 192.73544580
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.47533000 0.70248300 1
Zn Zn1 1 0.50000000 0.49803800 0.12481700 1
Zn Zn2 1 0.50000000 0.02798300 0.84861400 1
P P3 1 0.50000000 0.37172400 0.82436400 1
Br Br4 1 0.00000000 0.87151900 0.67237900 1
Br Br5 1 0.50000000 0.86373600 0.16279100 1
Br Br6 1 0.00000000 0.38766900 0.33120300 1
|
# generated using pymatgen
data_Zn3PBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70679700
_cell_length_b 4.06378200
_cell_length_c 7.07275924
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.04938562
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3PBr3
_chemical_formula_sum 'Zn3 P1 Br3'
_cell_volume 192.73544587
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.52467000 0.00000000 0.70248300 1.0
Zn Zn1 1 0.50196200 0.50000000 0.12481700 1.0
Zn Zn2 1 0.97201700 0.50000000 0.84861400 1.0
P P3 1 0.62827600 0.50000000 0.82436400 1.0
Br Br4 1 0.12848100 0.00000000 0.67237900 1.0
Br Br5 1 0.13626400 0.50000000 0.16279100 1.0
Br Br6 1 0.61233100 0.00000000 0.33120300 1.0
|
[
[
4.063782,
3.518265002367312,
4.904048075579708
],
[
2.031891,
3.3659925993830426,
0.8211447530533533
],
[
2.0318909999999994,
6.518027317754147,
5.882649962610522
],
[
2.0318909999999994,
4.213012870237151,
5.753357151616234
],
[
-5.27548120354808e-17,
0.8615514623842692,
4.739793503591665
],
[
2.031891,
0.9137417086598808,
1.1346442845188893
],
[
4.063782,
4.106090927944382,
2.267306651470535
]
] |
[
[
4.063782,
0,
2.4883488093663147e-16
],
[
-4.106039961977323e-16,
6.705672141283688,
-0.12282969030668985
],
[
0,
0,
7.07275924
]
] |
[
30,
30,
30,
15,
35,
35,
35
] |
[
1,
1,
1
] | -0.897588
| 1.6198
| 0
| 6
| 6
|
[
"Br",
"P",
"Zn"
] |
mp-782
|
mp-782
|
Te2Pd
|
# generated using pymatgen
data_Te2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11633193
_cell_length_b 4.11633193
_cell_length_c 5.17072500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999885
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Pd
_chemical_formula_sum 'Te2 Pd1'
_cell_volume 75.87572485
_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
Te Te0 1 0.33333300 0.66666700 0.26296800 1
Te Te1 1 0.66666700 0.33333300 0.73703200 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Te2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11633193
_cell_length_b 4.11633193
_cell_length_c 5.17072500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Pd
_chemical_formula_sum 'Te2 Pd1'
_cell_volume 75.87572402
_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
Te Te0 1 0.33333333 0.66666667 0.26296800 1.0
Te Te1 1 0.66666667 0.33333333 0.73703200 1.0
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.058166000775544,
1.1882826670446698,
3.810989788200001
],
[
1.4889076639417248e-15,
2.376565334089339,
1.3597352118000006
],
[
0,
0,
0
]
] |
[
[
4.116332001551086,
0,
1.166061953521042e-15
],
[
-2.058166000775541,
3.56484800113401,
2.5205263611512736e-16
],
[
0,
0,
5.170725
]
] |
[
52,
52,
46
] |
[
1,
1,
1
] | -0.615577
| 0
| 0
| 164
| 164
|
[
"Te",
"Pd"
] |
mp-16503
|
mp-16503
|
HoAl2Ni
|
# generated using pymatgen
data_HoAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45974657
_cell_length_b 5.45974657
_cell_length_c 6.86845400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.45766564
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAl2Ni
_chemical_formula_sum 'Ho2 Al4 Ni2'
_cell_volume 141.04382023
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.06168300 0.93831700 0.25000000 1
Ho Ho1 1 0.93831700 0.06168300 0.75000000 1
Al Al2 1 0.65578700 0.34421300 0.94578200 1
Al Al3 1 0.34421300 0.65578700 0.05421800 1
Al Al4 1 0.34421300 0.65578700 0.44578200 1
Al Al5 1 0.65578700 0.34421300 0.55421800 1
Ni Ni6 1 0.78419100 0.21580900 0.25000000 1
Ni Ni7 1 0.21580900 0.78419100 0.75000000 1
|
# generated using pymatgen
data_HoAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05004600
_cell_length_b 10.14063400
_cell_length_c 6.86845400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAl2Ni
_chemical_formula_sum 'Ho4 Al8 Ni4'
_cell_volume 282.08764025
_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 0.50000000 0.43831700 0.75000000 1.0
Ho Ho1 1 0.00000000 0.06168300 0.25000000 1.0
Ho Ho2 1 0.00000000 0.93831700 0.75000000 1.0
Ho Ho3 1 0.50000000 0.56168300 0.25000000 1.0
Al Al4 1 0.00000000 0.34421300 0.44578200 1.0
Al Al5 1 0.50000000 0.15578700 0.55421800 1.0
Al Al6 1 0.50000000 0.15578700 0.94578200 1.0
Al Al7 1 0.00000000 0.34421300 0.05421800 1.0
Al Al8 1 0.50000000 0.84421300 0.44578200 1.0
Al Al9 1 0.00000000 0.65578700 0.55421800 1.0
Al Al10 1 0.00000000 0.65578700 0.94578200 1.0
Al Al11 1 0.50000000 0.84421300 0.05421800 1.0
Ni Ni12 1 0.00000000 0.21580900 0.75000000 1.0
Ni Ni13 1 0.50000000 0.28419100 0.25000000 1.0
Ni Ni14 1 0.50000000 0.71580900 0.75000000 1.0
Ni Ni15 1 0.00000000 0.78419100 0.25000000 1.0
|
[
[
2.0250229992025517,
4.444812271321531,
5.151340500000002
],
[
-4.567534307133026e-16,
0.6255047267888907,
1.7171135000000002
],
[
-4.1378451248857628e-16,
3.4905380497411644,
0.3723938389719998
],
[
2.0250229992025517,
1.5797789483692564,
6.496060161028001
],
[
2.0250229992025517,
1.5797789483692564,
3.806620838972001
],
[
-4.1378451248857628e-16,
3.4905380497411644,
3.0618331610280007
],
[
-4.508204302424e-16,
2.188440082090424,
5.1513405
],
[
2.0250229992025512,
2.8818769160199977,
1.717113500000001
]
] |
[
[
4.050045998405103,
0,
1.147284657061383e-15
],
[
-2.0250229992025517,
5.070316998110421,
3.34313058055312e-16
],
[
0,
0,
6.868454
]
] |
[
67,
67,
13,
13,
13,
13,
28,
28
] |
[
1,
1,
1
] | -0.644925
| 0
| 0
| 63
| 63
|
[
"Ho",
"Al",
"Ni"
] |
mp-1113750
|
mp-1113750
|
Rb2LaAgCl6
|
# generated using pymatgen
data_Rb2LaAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79884332
_cell_length_b 7.79884332
_cell_length_c 7.79884332
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LaAgCl6
_chemical_formula_sum 'Rb2 La1 Ag1 Cl6'
_cell_volume 335.40967748
_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
La La2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.74918500 0.25081500 0.25081500 1
Cl Cl5 1 0.25081500 0.25081500 0.74918500 1
Cl Cl6 1 0.25081500 0.74918500 0.74918500 1
Cl Cl7 1 0.25081500 0.74918500 0.25081500 1
Cl Cl8 1 0.74918500 0.25081500 0.74918500 1
Cl Cl9 1 0.74918500 0.74918500 0.25081500 1
|
# generated using pymatgen
data_Rb2LaAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.02922999
_cell_length_b 11.02922999
_cell_length_c 11.02922999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LaAgCl6
_chemical_formula_sum 'Rb8 La4 Ag4 Cl24'
_cell_volume 1341.63870774
_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
La La8 1 0.00000000 0.00000000 0.00000000 1.0
La La9 1 0.00000000 0.50000000 0.50000000 1.0
La La10 1 0.50000000 0.00000000 0.50000000 1.0
La La11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25081500 0.00000000 1.0
Cl Cl17 1 0.75081500 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74918500 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75081500 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24918500 1.0
Cl Cl21 1 0.74918500 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75081500 0.50000000 1.0
Cl Cl23 1 0.75081500 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24918500 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25081500 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74918500 1.0
Cl Cl27 1 0.74918500 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25081500 0.50000000 1.0
Cl Cl29 1 0.25081500 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74918500 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25081500 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74918500 1.0
Cl Cl33 1 0.24918500 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75081500 0.00000000 1.0
Cl Cl35 1 0.25081500 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24918500 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75081500 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24918500 1.0
Cl Cl39 1 0.24918500 0.50000000 0.00000000 1.0
|
[
[
2.251332145084857,
1.5919322264927596,
3.8994216600000025
],
[
6.753996435254571,
4.775796679478278,
11.69826498
],
[
0,
0,
0
],
[
4.502664290169714,
3.183864452985519,
7.798843320000001
],
[
3.380667889023773,
4.7706069804199105,
5.855488547305801
],
[
2.258671487877834,
1.5971219255511253,
7.79884332
],
[
5.624660691315655,
1.597121925551126,
9.742198092694201
],
[
3.3806678890237736,
4.7706069804199105,
9.742198092694201
],
[
5.624660691315655,
1.5971219255511253,
5.855488547305801
],
[
6.746657092461594,
4.7706069804199105,
7.798843320000002
]
] |
[
[
6.753996435254572,
0,
3.899421659999999
],
[
2.251332145084856,
6.367728905971036,
3.8994216600000002
],
[
0,
0,
7.798843319999999
]
] |
[
37,
37,
57,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.188872
| 3.5894
| 0.043648
| 225
| 225
|
[
"Ag",
"Cl",
"La",
"Rb"
] |
mp-754942
|
mp-754942
|
SrSm2O4
|
# generated using pymatgen
data_SrSm2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12541038
_cell_length_b 7.12541038
_cell_length_c 7.12541038
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSm2O4
_chemical_formula_sum 'Sr2 Sm4 O8'
_cell_volume 255.80831020
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1
Sm Sm2 1 0.12500000 0.12500000 0.62500000 1
Sm Sm3 1 0.62500000 0.12500000 0.12500000 1
Sm Sm4 1 0.12500000 0.62500000 0.12500000 1
Sm Sm5 1 0.12500000 0.12500000 0.12500000 1
O O6 1 0.89038200 0.89038200 0.89038200 1
O O7 1 0.89038200 0.32885500 0.89038200 1
O O8 1 0.32885500 0.89038200 0.89038200 1
O O9 1 0.35961800 0.35961800 0.92114500 1
O O10 1 0.89038200 0.89038200 0.32885500 1
O O11 1 0.92114500 0.35961800 0.35961800 1
O O12 1 0.35961800 0.92114500 0.35961800 1
O O13 1 0.35961800 0.35961800 0.35961800 1
|
# generated using pymatgen
data_SrSm2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.07685200
_cell_length_b 10.07685200
_cell_length_c 10.07685200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSm2O4
_chemical_formula_sum 'Sr8 Sm16 O32'
_cell_volume 1023.23323985
_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
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr2 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr5 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr6 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr7 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm8 1 0.12500000 0.37500000 0.87500000 1.0
Sm Sm9 1 0.37500000 0.12500000 0.87500000 1.0
Sm Sm10 1 0.37500000 0.37500000 0.62500000 1.0
Sm Sm11 1 0.12500000 0.12500000 0.62500000 1.0
Sm Sm12 1 0.12500000 0.87500000 0.37500000 1.0
Sm Sm13 1 0.37500000 0.62500000 0.37500000 1.0
Sm Sm14 1 0.37500000 0.87500000 0.12500000 1.0
Sm Sm15 1 0.12500000 0.62500000 0.12500000 1.0
Sm Sm16 1 0.62500000 0.37500000 0.37500000 1.0
Sm Sm17 1 0.87500000 0.12500000 0.37500000 1.0
Sm Sm18 1 0.87500000 0.37500000 0.12500000 1.0
Sm Sm19 1 0.62500000 0.12500000 0.12500000 1.0
Sm Sm20 1 0.62500000 0.87500000 0.87500000 1.0
Sm Sm21 1 0.87500000 0.62500000 0.87500000 1.0
Sm Sm22 1 0.87500000 0.87500000 0.62500000 1.0
Sm Sm23 1 0.62500000 0.62500000 0.62500000 1.0
O O24 1 0.39038200 0.39038200 0.39038200 1.0
O O25 1 0.10961800 0.10961800 0.39038200 1.0
O O26 1 0.10961800 0.39038200 0.10961800 1.0
O O27 1 0.35961800 0.64038200 0.14038200 1.0
O O28 1 0.39038200 0.10961800 0.10961800 1.0
O O29 1 0.14038200 0.85961800 0.14038200 1.0
O O30 1 0.14038200 0.14038200 0.85961800 1.0
O O31 1 0.35961800 0.35961800 0.85961800 1.0
O O32 1 0.39038200 0.89038200 0.89038200 1.0
O O33 1 0.10961800 0.60961800 0.89038200 1.0
O O34 1 0.10961800 0.89038200 0.60961800 1.0
O O35 1 0.35961800 0.14038200 0.64038200 1.0
O O36 1 0.39038200 0.60961800 0.60961800 1.0
O O37 1 0.14038200 0.35961800 0.64038200 1.0
O O38 1 0.14038200 0.64038200 0.35961800 1.0
O O39 1 0.35961800 0.85961800 0.35961800 1.0
O O40 1 0.89038200 0.39038200 0.89038200 1.0
O O41 1 0.60961800 0.10961800 0.89038200 1.0
O O42 1 0.60961800 0.39038200 0.60961800 1.0
O O43 1 0.85961800 0.64038200 0.64038200 1.0
O O44 1 0.89038200 0.10961800 0.60961800 1.0
O O45 1 0.64038200 0.85961800 0.64038200 1.0
O O46 1 0.64038200 0.14038200 0.35961800 1.0
O O47 1 0.85961800 0.35961800 0.35961800 1.0
O O48 1 0.89038200 0.89038200 0.39038200 1.0
O O49 1 0.60961800 0.60961800 0.39038200 1.0
O O50 1 0.60961800 0.89038200 0.10961800 1.0
O O51 1 0.85961800 0.14038200 0.14038200 1.0
O O52 1 0.89038200 0.60961800 0.10961800 1.0
O O53 1 0.64038200 0.35961800 0.14038200 1.0
O O54 1 0.64038200 0.64038200 0.85961800 1.0
O O55 1 0.85961800 0.85961800 0.85961800 1.0
|
[
[
2.0569288004897763,
1.4544683032442314,
3.562705189999998
],
[
4.1138576009795536,
2.9089366064884636,
7.12541038
],
[
6.170786401469331,
2.1817024548663473,
10.688115569999999
],
[
7.199250801714219,
5.090639061354811,
8.906762975
],
[
7.199250801714219,
5.090639061354812,
12.469468164999999
],
[
4.1138576009795536,
5.090639061354812,
10.688115569999999
],
[
4.366975031452625,
0.6377436258601036,
3.5627051900000013
],
[
0.9019118557947541,
0.6377436258601042,
1.5621500327748692
],
[
0.9019118557947541,
0.6377436258601042,
5.563260347225128
],
[
4.113853487121953,
0.45876839220929505,
7.12541038
],
[
2.056932914347377,
3.9046365175233997,
3.5627051900000004
],
[
5.268874545674574,
3.72566128387259,
5.124855222774869
],
[
5.268874545674576,
3.7256612838725904,
9.12596553722513
],
[
1.8038113700167067,
3.7256612838725913,
7.12541038
]
] |
[
[
6.17078640146933,
0,
3.562705190000001
],
[
2.0569288004897768,
5.817873212976928,
3.5627051900000004
],
[
0,
0,
7.125410379999999
]
] |
[
38,
38,
62,
62,
62,
62,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.6176
| 3.8312
| 0.020107
| 227
| 227
|
[
"O",
"Sm",
"Sr"
] |
mp-570099
|
mp-570099
|
RbVBr3
|
# generated using pymatgen
data_RbVBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55185141
_cell_length_b 7.55185141
_cell_length_c 6.51622200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999486
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbVBr3
_chemical_formula_sum 'Rb2 V2 Br6'
_cell_volume 321.83509360
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.66666700 0.33333300 0.25000000 1
Rb Rb1 1 0.33333300 0.66666700 0.75000000 1
V V2 1 0.00000000 0.00000000 0.00000000 1
V V3 1 0.00000000 0.00000000 0.50000000 1
Br Br4 1 0.15942600 0.31885100 0.25000000 1
Br Br5 1 0.84057400 0.15942600 0.75000000 1
Br Br6 1 0.15942600 0.84057400 0.25000000 1
Br Br7 1 0.31885100 0.15942600 0.75000000 1
Br Br8 1 0.68114900 0.84057400 0.25000000 1
Br Br9 1 0.84057400 0.68114900 0.75000000 1
|
# generated using pymatgen
data_RbVBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55185141
_cell_length_b 7.55185141
_cell_length_c 6.51622200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbVBr3
_chemical_formula_sum 'Rb2 V2 Br6'
_cell_volume 321.83507666
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.66666667 0.33333333 0.25000000 1.0
Rb Rb1 1 0.33333333 0.66666667 0.75000000 1.0
V V2 1 0.00000000 0.00000000 0.00000000 1.0
V V3 1 0.00000000 0.00000000 0.50000000 1.0
Br Br4 1 0.15942550 0.31885100 0.25000000 1.0
Br Br5 1 0.84057450 0.15942550 0.75000000 1.0
Br Br6 1 0.15942550 0.84057450 0.25000000 1.0
Br Br7 1 0.31885100 0.15942550 0.75000000 1.0
Br Br8 1 0.68114900 0.84057450 0.25000000 1.0
Br Br9 1 0.84057450 0.68114900 0.75000000 1.0
|
[
[
4.887166500000001,
2.1800318351344377,
3.775925509429518
],
[
1.6290555000000024,
4.360063670268876,
-3.911409689389199e-7
],
[
0,
0,
0
],
[
3.258111,
0,
1.9950176037083911e-16
],
[
4.887166500000002,
5.497434239358885,
-1.9699915556898127
],
[
1.629055500000001,
1.042661266044427,
1.8059421007989325
],
[
4.887166500000002,
5.497434239358886,
1.969983017489617
],
[
1.6290555000000018,
4.454779513409961,
3.7759290812877873
],
[
4.887166500000001,
2.085315991993352,
-0.000003962999237718571
],
[
1.6290555000000004,
1.0426612660444277,
5.745916673978361
]
] |
[
[
6.516222,
0,
3.9900352074167823e-16
],
[
2.5039204939979954e-15,
6.540095505403314,
-3.7759262917114533
],
[
0,
0,
7.551851410000001
]
] |
[
37,
37,
23,
23,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.548581
| 0.5888
| 0.000338
| 194
| 194
|
[
"Rb",
"V",
"Br"
] |
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